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 1do5_1_A DATA FIRST_RESID 84 DATA SEQUENCE QNLGAAVAIL GGPGTVQGVV RFLQLTPERC LIEGTIDGLE PGLHGLHVHQ DATA SEQUENCE YGDLTNNcNS CGNHFNPDGA SHGGPQDSDR HRGDLGNVRA DADGRAIFRM DATA SEQUENCE EDEQLKVWDV IGRSLIIDEG EDDLGRGGHP LSKITGNSGE RLAcGIIARS DATA SEQUENCE AGLF 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 84 Q HA 0.000 nan 4.340 nan 0.000 0.214 84 Q C 0.000 176.022 176.000 0.037 0.000 1.003 84 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 84 Q CB 0.000 28.670 28.738 -0.113 0.000 1.108 85 N N 1.412 120.128 118.700 0.028 0.000 2.485 85 N HA 0.095 4.835 4.740 -0.001 0.000 0.199 85 N C -0.297 175.275 175.510 0.105 0.000 1.236 85 N CA 0.276 53.364 53.050 0.062 0.000 0.852 85 N CB -0.063 38.452 38.487 0.046 0.000 1.018 85 N HN 0.427 nan 8.380 nan 0.000 0.457 86 L N 1.301 122.594 121.223 0.117 0.000 2.454 86 L HA 0.175 4.515 4.340 -0.001 0.000 0.284 86 L C 1.144 178.181 176.870 0.279 0.000 1.139 86 L CA -0.498 54.461 54.840 0.198 0.000 0.911 86 L CB -0.078 42.083 42.059 0.170 0.000 1.262 86 L HN 0.004 nan 8.230 nan 0.000 0.453 87 G N 2.891 111.823 108.800 0.220 0.000 2.365 87 G HA2 0.453 4.413 3.960 -0.001 0.000 0.249 87 G HA3 0.453 4.413 3.960 -0.001 0.000 0.249 87 G C -0.177 174.821 174.900 0.164 0.000 1.288 87 G CA -0.094 45.120 45.100 0.190 0.000 0.887 87 G HN 0.719 nan 8.290 nan 0.000 0.524 88 A N 1.129 124.017 122.820 0.113 0.000 2.401 88 A HA 0.980 5.300 4.320 -0.001 0.000 0.310 88 A C -0.140 177.480 177.584 0.059 0.000 1.075 88 A CA -0.145 51.938 52.037 0.077 0.000 0.746 88 A CB 1.979 20.972 19.000 -0.011 0.000 1.277 88 A HN 2.092 nan 8.150 nan 0.000 0.425 89 A N 0.342 123.222 122.820 0.099 0.000 2.549 89 A HA 0.750 5.069 4.320 -0.001 0.000 0.297 89 A C -1.339 176.362 177.584 0.196 0.000 1.061 89 A CA -0.404 51.684 52.037 0.085 0.000 0.690 89 A CB 1.465 20.441 19.000 -0.041 0.000 1.287 89 A HN 2.126 nan 8.150 nan 0.000 0.402 90 V N 0.811 120.803 119.914 0.130 0.000 2.735 90 V HA 0.880 4.999 4.120 -0.001 0.000 0.310 90 V C -0.377 175.805 176.094 0.145 0.000 1.061 90 V CA 0.087 62.468 62.300 0.135 0.000 0.913 90 V CB 1.803 33.650 31.823 0.041 0.000 1.005 90 V HN 1.986 nan 8.190 nan 0.000 0.428 91 A N 7.299 130.222 122.820 0.170 0.000 2.410 91 A HA 0.710 5.029 4.320 -0.001 0.000 0.289 91 A C -0.677 176.954 177.584 0.078 0.000 1.200 91 A CA -0.501 51.624 52.037 0.146 0.000 0.751 91 A CB 0.520 19.681 19.000 0.269 0.000 1.161 91 A HN 0.802 nan 8.150 nan 0.000 0.459 92 I N 3.355 123.951 120.570 0.044 0.000 2.396 92 I HA 0.154 4.323 4.170 -0.001 0.000 0.289 92 I C -0.270 175.861 176.117 0.024 0.000 1.056 92 I CA -0.007 61.306 61.300 0.022 0.000 1.365 92 I CB 0.868 38.874 38.000 0.010 0.000 1.407 92 I HN 0.481 nan 8.210 nan 0.000 0.509 93 L N 6.404 127.638 121.223 0.020 0.000 2.292 93 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 93 L C 0.481 177.354 176.870 0.005 0.000 1.065 93 L CA -0.270 54.580 54.840 0.016 0.000 0.806 93 L CB 1.310 43.381 42.059 0.021 0.000 1.175 93 L HN 0.721 nan 8.230 nan 0.000 0.431 94 G N 1.417 110.218 108.800 0.003 0.000 2.706 94 G HA2 0.714 4.674 3.960 -0.001 0.000 0.297 94 G HA3 0.714 4.674 3.960 -0.001 0.000 0.297 94 G C -0.898 174.001 174.900 -0.002 0.000 1.403 94 G CA -0.129 44.970 45.100 -0.001 0.000 0.954 94 G HN 0.824 nan 8.290 nan 0.000 0.500 95 G N 0.208 109.007 108.800 -0.002 0.000 2.753 95 G HA2 0.743 4.702 3.960 -0.001 0.000 0.303 95 G HA3 0.743 4.702 3.960 -0.001 0.000 0.303 95 G C -1.788 173.113 174.900 0.003 0.000 1.242 95 G CA -0.121 44.979 45.100 0.000 0.000 0.810 95 G HN 0.515 nan 8.290 nan 0.000 0.515 96 P HA 0.168 nan 4.420 nan 0.000 0.233 96 P C 0.879 178.184 177.300 0.007 0.000 1.167 96 P CA 1.389 64.494 63.100 0.008 0.000 0.770 96 P CB 0.559 32.266 31.700 0.012 0.000 0.837 97 G N -0.411 108.392 108.800 0.006 0.000 3.264 97 G HA2 0.319 4.278 3.960 -0.001 0.000 0.168 97 G HA3 0.319 4.278 3.960 -0.001 0.000 0.168 97 G C 0.647 175.547 174.900 0.000 0.000 1.145 97 G CA 0.193 45.296 45.100 0.005 0.000 0.855 97 G HN -0.078 nan 8.290 nan 0.000 0.629 98 T N 0.339 114.892 114.554 -0.002 0.000 2.937 98 T HA 0.086 4.436 4.350 -0.001 0.000 0.260 98 T C 1.277 175.969 174.700 -0.014 0.000 1.051 98 T CA 0.128 62.224 62.100 -0.007 0.000 1.141 98 T CB -0.089 68.776 68.868 -0.006 0.000 0.879 98 T HN 0.187 nan 8.240 nan 0.000 0.459 99 V N 3.778 123.679 119.914 -0.021 0.000 2.726 99 V HA 0.060 4.180 4.120 -0.001 0.000 0.304 99 V C 0.130 176.209 176.094 -0.023 0.000 1.115 99 V CA 0.582 62.861 62.300 -0.035 0.000 1.264 99 V CB -0.778 31.016 31.823 -0.049 0.000 0.867 99 V HN 0.680 nan 8.190 nan 0.000 0.498 100 Q N 3.534 123.320 119.800 -0.024 0.000 2.791 100 Q HA 0.697 5.037 4.340 -0.001 0.000 0.280 100 Q C -0.591 175.403 176.000 -0.010 0.000 0.928 100 Q CA -0.463 55.333 55.803 -0.013 0.000 0.819 100 Q CB 1.916 30.647 28.738 -0.011 0.000 1.552 100 Q HN 0.945 nan 8.270 nan 0.000 0.410 101 G N -0.093 108.704 108.800 -0.004 0.000 2.364 101 G HA2 0.521 4.481 3.960 -0.001 0.000 0.286 101 G HA3 0.521 4.481 3.960 -0.001 0.000 0.286 101 G C -1.820 173.073 174.900 -0.011 0.000 1.241 101 G CA -0.005 45.090 45.100 -0.008 0.000 0.887 101 G HN 0.783 nan 8.290 nan 0.000 0.484 102 V N -0.272 119.624 119.914 -0.030 0.000 2.733 102 V HA 0.666 4.786 4.120 -0.001 0.000 0.306 102 V C -0.756 175.289 176.094 -0.081 0.000 1.084 102 V CA -0.605 61.672 62.300 -0.039 0.000 0.905 102 V CB 1.765 33.557 31.823 -0.052 0.000 1.010 102 V HN 0.756 nan 8.190 nan 0.000 0.424 103 V N 5.265 125.143 119.914 -0.060 0.000 2.531 103 V HA 0.581 4.701 4.120 -0.001 0.000 0.301 103 V C -0.157 175.834 176.094 -0.170 0.000 1.034 103 V CA -0.753 61.447 62.300 -0.167 0.000 0.865 103 V CB 2.099 33.855 31.823 -0.111 0.000 0.995 103 V HN 0.832 nan 8.190 nan 0.000 0.424 104 R N 3.579 123.929 120.500 -0.249 0.000 2.604 104 R HA 0.705 5.045 4.340 -0.001 0.000 0.287 104 R C -1.535 174.618 176.300 -0.246 0.000 0.970 104 R CA -0.479 55.546 56.100 -0.125 0.000 0.946 104 R CB 1.865 32.105 30.300 -0.100 0.000 1.127 104 R HN 0.492 nan 8.270 nan 0.000 0.473 105 F N 1.655 121.583 119.950 -0.035 0.000 2.508 105 F HA 0.495 5.022 4.527 -0.000 0.000 0.325 105 F C -0.390 175.403 175.800 -0.013 0.000 1.090 105 F CA -1.063 56.922 58.000 -0.025 0.000 0.945 105 F CB 1.588 40.567 39.000 -0.036 0.000 1.156 105 F HN 0.162 nan 8.300 nan 0.000 0.463 106 L N 2.547 123.875 121.223 0.174 0.000 2.476 106 L HA 0.463 4.802 4.340 -0.001 0.000 0.269 106 L C -0.866 176.080 176.870 0.127 0.000 0.965 106 L CA -0.597 54.333 54.840 0.149 0.000 0.845 106 L CB 1.884 44.030 42.059 0.144 0.000 1.259 106 L HN 0.588 nan 8.230 nan 0.000 0.403 107 Q N 3.751 123.627 119.800 0.127 0.000 2.835 107 Q HA 0.359 4.699 4.340 -0.001 0.000 0.235 107 Q C 0.530 176.600 176.000 0.117 0.000 1.313 107 Q CA 0.183 56.042 55.803 0.093 0.000 1.053 107 Q CB 0.145 28.944 28.738 0.102 0.000 1.443 107 Q HN 0.831 nan 8.270 nan 0.000 0.576 108 L N 0.199 121.477 121.223 0.091 0.000 1.978 108 L HA -0.186 4.153 4.340 -0.001 0.000 0.218 108 L C 1.291 178.201 176.870 0.067 0.000 1.075 108 L CA 1.833 56.714 54.840 0.069 0.000 0.767 108 L CB -0.740 41.348 42.059 0.049 0.000 0.890 108 L HN 0.607 nan 8.230 nan 0.000 0.434 109 T N -6.121 108.478 114.554 0.075 0.000 2.887 109 T HA 0.367 4.717 4.350 -0.001 0.000 0.292 109 T C -2.359 172.422 174.700 0.134 0.000 1.087 109 T CA -1.798 60.355 62.100 0.088 0.000 1.009 109 T CB 1.703 70.608 68.868 0.062 0.000 1.203 109 T HN -0.274 nan 8.240 nan 0.000 0.518 110 P HA 0.023 nan 4.420 nan 0.000 0.226 110 P C 0.459 177.881 177.300 0.202 0.000 1.146 110 P CA 0.929 64.201 63.100 0.286 0.000 0.773 110 P CB 0.055 31.907 31.700 0.254 0.000 0.772 111 E N -1.952 118.317 120.200 0.115 0.000 2.473 111 E HA 0.128 4.477 4.350 -0.001 0.000 0.204 111 E C 0.424 177.048 176.600 0.041 0.000 0.994 111 E CA 0.190 56.634 56.400 0.074 0.000 0.945 111 E CB 0.211 29.949 29.700 0.063 0.000 0.990 111 E HN 0.143 nan 8.360 nan 0.000 0.493 112 R N 0.226 120.751 120.500 0.041 0.000 2.393 112 R HA 0.495 4.835 4.340 -0.001 0.000 0.315 112 R C -1.336 174.978 176.300 0.023 0.000 0.952 112 R CA -0.504 55.614 56.100 0.029 0.000 0.842 112 R CB 1.720 32.040 30.300 0.033 0.000 1.163 112 R HN 0.032 nan 8.270 nan 0.000 0.450 113 C N 6.139 125.448 119.300 0.016 0.000 2.321 113 C HA 0.396 4.856 4.460 -0.001 0.000 0.323 113 C C -0.412 174.608 174.990 0.051 0.000 1.191 113 C CA -0.900 58.135 59.018 0.030 0.000 1.455 113 C CB -0.223 27.522 27.740 0.008 0.000 2.083 113 C HN 0.772 nan 8.230 nan 0.000 0.442 114 L N 7.578 128.832 121.223 0.051 0.000 2.410 114 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 114 L C -0.402 176.463 176.870 -0.008 0.000 1.144 114 L CA 0.646 55.501 54.840 0.025 0.000 0.863 114 L CB 0.296 42.371 42.059 0.028 0.000 1.140 114 L HN 0.624 nan 8.230 nan 0.000 0.463 115 I N 5.342 125.878 120.570 -0.058 0.000 2.418 115 I HA 0.398 4.568 4.170 -0.001 0.000 0.287 115 I C -0.592 175.408 176.117 -0.196 0.000 1.008 115 I CA -0.442 60.738 61.300 -0.201 0.000 1.104 115 I CB 1.440 39.343 38.000 -0.163 0.000 1.264 115 I HN 0.654 nan 8.210 nan 0.000 0.438 116 E N 4.438 124.444 120.200 -0.324 0.000 2.292 116 E HA 0.772 5.121 4.350 -0.001 0.000 0.272 116 E C -0.626 175.610 176.600 -0.606 0.000 0.881 116 E CA -0.872 55.284 56.400 -0.406 0.000 0.754 116 E CB 2.986 32.525 29.700 -0.270 0.000 1.201 116 E HN 0.742 nan 8.360 nan 0.000 0.425 117 G N 0.680 108.839 108.800 -1.067 0.000 2.601 117 G HA2 0.528 4.488 3.960 -0.001 0.000 0.291 117 G HA3 0.528 4.488 3.960 -0.001 0.000 0.291 117 G C -1.284 173.034 174.900 -0.970 0.000 1.456 117 G CA -0.477 44.047 45.100 -0.961 0.000 0.804 117 G HN 0.273 nan 8.290 nan 0.000 0.499 118 T N 0.915 115.232 114.554 -0.395 0.000 2.937 118 T HA 0.581 4.930 4.350 -0.001 0.000 0.297 118 T C -0.482 174.204 174.700 -0.022 0.000 0.991 118 T CA -0.181 61.816 62.100 -0.172 0.000 0.990 118 T CB 0.881 69.666 68.868 -0.138 0.000 0.991 118 T HN 0.466 nan 8.240 nan 0.000 0.440 119 I N 2.988 123.606 120.570 0.079 0.000 2.465 119 I HA 0.483 4.653 4.170 -0.001 0.000 0.291 119 I C -0.608 175.511 176.117 0.004 0.000 1.014 119 I CA -0.924 60.406 61.300 0.050 0.000 1.093 119 I CB 1.961 40.008 38.000 0.079 0.000 1.267 119 I HN 0.460 nan 8.210 nan 0.000 0.431 120 D N 3.428 123.818 120.400 -0.018 0.000 2.392 120 D HA 0.495 5.134 4.640 -0.001 0.000 0.246 120 D C 0.797 177.073 176.300 -0.040 0.000 1.013 120 D CA 0.038 54.021 54.000 -0.027 0.000 0.993 120 D CB 1.995 42.782 40.800 -0.020 0.000 1.219 120 D HN 0.834 nan 8.370 nan 0.000 0.538 121 G N -0.084 108.694 108.800 -0.037 0.000 2.136 121 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 121 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 121 G C -0.067 174.800 174.900 -0.055 0.000 0.989 121 G CA 0.036 45.116 45.100 -0.035 0.000 0.682 121 G HN 0.313 nan 8.290 nan 0.000 0.522 122 L N 0.404 121.571 121.223 -0.093 0.000 2.360 122 L HA 0.552 4.892 4.340 -0.001 0.000 0.271 122 L C 0.538 177.383 176.870 -0.041 0.000 1.057 122 L CA -1.167 53.569 54.840 -0.173 0.000 0.803 122 L CB 0.935 42.742 42.059 -0.421 0.000 1.207 122 L HN 0.003 nan 8.230 nan 0.000 0.445 123 E N 2.020 122.266 120.200 0.076 0.000 2.354 123 E HA 0.205 4.555 4.350 -0.001 0.000 0.269 123 E C -2.271 174.446 176.600 0.195 0.000 1.036 123 E CA -1.783 54.698 56.400 0.134 0.000 0.876 123 E CB 0.452 30.244 29.700 0.152 0.000 1.009 123 E HN 0.225 nan 8.360 nan 0.000 0.416 124 P HA 0.152 nan 4.420 nan 0.000 0.265 124 P C -0.120 177.246 177.300 0.110 0.000 1.193 124 P CA 0.659 63.817 63.100 0.097 0.000 0.765 124 P CB 0.561 32.291 31.700 0.051 0.000 0.823 125 G N 1.418 110.285 108.800 0.112 0.000 2.355 125 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.619 125 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.619 125 G C -1.370 173.563 174.900 0.054 0.000 1.337 125 G CA -1.080 44.045 45.100 0.042 0.000 0.993 125 G HN 0.444 nan 8.290 nan 0.000 0.599 126 L N 0.503 121.697 121.223 -0.047 0.000 2.456 126 L HA 0.425 4.764 4.340 -0.001 0.000 0.272 126 L C 0.246 176.996 176.870 -0.201 0.000 1.189 126 L CA 0.102 54.911 54.840 -0.051 0.000 0.846 126 L CB 0.488 42.511 42.059 -0.060 0.000 1.111 126 L HN 0.635 nan 8.230 nan 0.000 0.475 127 H N 0.692 119.722 119.070 -0.067 0.000 2.934 127 H HA 0.325 4.881 4.556 -0.000 0.000 0.340 127 H C 0.303 175.562 175.328 -0.116 0.000 1.008 127 H CA -0.386 55.621 56.048 -0.069 0.000 1.317 127 H CB 1.699 31.418 29.762 -0.072 0.000 1.670 127 H HN 0.709 nan 8.280 nan 0.000 0.516 128 G N 1.802 110.609 108.800 0.012 0.000 2.491 128 G HA2 0.325 4.284 3.960 -0.001 0.000 0.238 128 G HA3 0.325 4.284 3.960 -0.001 0.000 0.238 128 G C -0.852 173.857 174.900 -0.318 0.000 1.277 128 G CA -0.118 44.917 45.100 -0.108 0.000 0.851 128 G HN 0.447 nan 8.290 nan 0.000 0.573 129 L N 1.810 122.644 121.223 -0.648 0.000 2.376 129 L HA 0.670 5.009 4.340 -0.001 0.000 0.275 129 L C -0.812 175.597 176.870 -0.768 0.000 0.987 129 L CA -0.795 53.717 54.840 -0.546 0.000 0.828 129 L CB 1.576 43.396 42.059 -0.398 0.000 1.249 129 L HN 0.735 nan 8.230 nan 0.000 0.409 130 H N 2.390 121.458 119.070 -0.003 0.000 2.980 130 H HA 0.721 5.277 4.556 -0.000 0.000 0.367 130 H C -1.166 174.249 175.328 0.146 0.000 1.206 130 H CA -0.959 55.078 56.048 -0.019 0.000 1.126 130 H CB 1.912 31.443 29.762 -0.386 0.000 1.838 130 H HN 0.300 nan 8.280 nan 0.000 0.552 131 V N 2.285 122.372 119.914 0.288 0.000 2.394 131 V HA 0.206 4.326 4.120 -0.001 0.000 0.282 131 V C 0.029 176.336 176.094 0.356 0.000 1.031 131 V CA -0.504 61.952 62.300 0.261 0.000 0.881 131 V CB 0.710 32.614 31.823 0.136 0.000 0.982 131 V HN 0.742 nan 8.190 nan 0.000 0.451 132 H N 2.881 122.012 119.070 0.102 0.000 2.559 132 H HA 0.242 4.798 4.556 -0.001 0.000 0.343 132 H C 0.508 175.864 175.328 0.045 0.000 1.209 132 H CA -0.638 55.485 56.048 0.125 0.000 1.287 132 H CB 1.922 31.762 29.762 0.130 0.000 1.650 132 H HN 0.696 nan 8.280 nan 0.000 0.567 133 Q N 0.463 120.312 119.800 0.081 0.000 2.172 133 Q HA -0.019 4.321 4.340 -0.001 0.000 0.200 133 Q C -0.162 175.646 176.000 -0.320 0.000 0.964 133 Q CA 1.170 56.878 55.803 -0.158 0.000 0.855 133 Q CB 0.111 28.596 28.738 -0.422 0.000 0.918 133 Q HN 0.466 nan 8.270 nan 0.000 0.444 134 Y N -0.830 119.542 120.300 0.122 0.000 2.528 134 Y HA 0.574 5.124 4.550 -0.001 0.000 0.335 134 Y C 1.146 177.073 175.900 0.045 0.000 1.093 134 Y CA -0.946 57.195 58.100 0.068 0.000 1.134 134 Y CB 1.740 40.240 38.460 0.066 0.000 1.253 134 Y HN -0.038 nan 8.280 nan 0.000 0.478 135 G N -0.566 108.347 108.800 0.188 0.000 3.192 135 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.239 135 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.239 135 G C -0.388 174.560 174.900 0.080 0.000 1.084 135 G CA -0.172 44.983 45.100 0.091 0.000 0.784 135 G HN 0.573 nan 8.290 nan 0.000 0.540 136 D N 1.275 121.738 120.400 0.105 0.000 2.389 136 D HA 0.045 4.685 4.640 -0.001 0.000 0.263 136 D C 0.991 177.315 176.300 0.039 0.000 1.255 136 D CA 0.076 54.105 54.000 0.049 0.000 0.914 136 D CB 0.563 41.367 40.800 0.007 0.000 1.116 136 D HN 0.120 nan 8.370 nan 0.000 0.502 137 L N 3.541 124.778 121.223 0.024 0.000 2.769 137 L HA 0.025 4.365 4.340 -0.001 0.000 0.240 137 L C 2.231 179.107 176.870 0.009 0.000 1.163 137 L CA -0.200 54.650 54.840 0.017 0.000 0.962 137 L CB 0.084 42.151 42.059 0.012 0.000 1.258 137 L HN 0.362 nan 8.230 nan 0.000 0.513 138 T N 0.180 114.736 114.554 0.004 0.000 2.822 138 T HA -0.235 4.115 4.350 -0.001 0.000 0.270 138 T C 1.120 175.820 174.700 -0.000 0.000 1.064 138 T CA 1.544 63.643 62.100 -0.001 0.000 1.131 138 T CB -0.258 68.605 68.868 -0.009 0.000 0.858 138 T HN 0.426 nan 8.240 nan 0.000 0.483 139 N N 0.288 118.989 118.700 0.003 0.000 2.735 139 N HA 0.196 4.935 4.740 -0.001 0.000 0.312 139 N C -0.010 175.507 175.510 0.012 0.000 1.843 139 N CA -0.239 52.814 53.050 0.006 0.000 0.945 139 N CB -0.181 38.309 38.487 0.004 0.000 1.299 139 N HN 0.377 nan 8.380 nan 0.000 0.489 140 N N -0.733 117.973 118.700 0.010 0.000 1.189 140 N HA -0.315 4.424 4.740 -0.001 0.000 0.105 140 N C -0.160 175.357 175.510 0.011 0.000 0.794 140 N CA 1.441 54.497 53.050 0.009 0.000 0.837 140 N CB -0.660 37.833 38.487 0.010 0.000 0.971 140 N HN 0.305 nan 8.380 nan 0.000 0.657 141 c N 0.609 119.213 118.600 0.008 0.000 2.509 141 c HA 0.131 4.701 4.570 -0.001 0.000 0.301 141 c C 1.577 175.681 174.090 0.024 0.000 1.317 141 c CA -0.042 56.286 56.329 -0.003 0.000 1.667 141 c CB -2.337 40.160 42.510 -0.022 0.000 1.717 141 c HN 0.417 nan 8.230 nan 0.000 0.595 142 N N 0.962 119.686 118.700 0.040 0.000 2.432 142 N HA -0.073 4.666 4.740 -0.001 0.000 0.174 142 N C 1.712 177.270 175.510 0.080 0.000 1.037 142 N CA 0.884 53.971 53.050 0.061 0.000 0.892 142 N CB 0.034 38.546 38.487 0.043 0.000 1.049 142 N HN 0.493 nan 8.380 nan 0.000 0.442 143 S N -0.218 115.519 115.700 0.060 0.000 2.607 143 S HA 0.034 4.504 4.470 -0.001 0.000 0.224 143 S C 1.541 176.221 174.600 0.133 0.000 0.969 143 S CA 0.010 58.242 58.200 0.055 0.000 0.927 143 S CB -0.581 62.625 63.200 0.009 0.000 0.772 143 S HN 0.347 nan 8.310 nan 0.000 0.533 144 C N 1.340 120.749 119.300 0.182 0.000 2.500 144 C HA 0.492 4.951 4.460 -0.001 0.000 0.273 144 C C 2.012 177.281 174.990 0.465 0.000 1.428 144 C CA 0.025 59.207 59.018 0.274 0.000 1.766 144 C CB -1.836 25.975 27.740 0.119 0.000 1.817 144 C HN 0.907 nan 8.230 nan 0.000 0.543 145 G N 1.075 110.139 108.800 0.441 0.000 2.498 145 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.245 145 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.245 145 G C -0.463 174.614 174.900 0.295 0.000 1.204 145 G CA -0.055 45.304 45.100 0.432 0.000 0.933 145 G HN 0.365 nan 8.290 nan 0.000 0.574 146 N N -0.231 118.533 118.700 0.107 0.000 2.741 146 N HA 0.404 5.144 4.740 -0.001 0.000 0.310 146 N C -0.010 175.340 175.510 -0.268 0.000 1.295 146 N CA -0.511 52.480 53.050 -0.098 0.000 0.893 146 N CB 0.269 38.665 38.487 -0.152 0.000 1.247 146 N HN 0.675 nan 8.380 nan 0.000 0.596 147 H N -0.083 118.666 119.070 -0.534 0.000 2.948 147 H HA -0.038 4.518 4.556 -0.000 0.000 0.351 147 H C -0.117 175.088 175.328 -0.204 0.000 1.079 147 H CA -0.178 55.628 56.048 -0.403 0.000 1.407 147 H CB 0.416 30.108 29.762 -0.117 0.000 1.373 147 H HN 0.319 nan 8.280 nan 0.000 0.605 148 F N 3.712 123.627 119.950 -0.058 0.000 2.541 148 F HA -0.008 4.519 4.527 -0.000 0.000 0.378 148 F C 0.377 176.117 175.800 -0.100 0.000 1.068 148 F CA -0.147 57.800 58.000 -0.089 0.000 1.199 148 F CB 0.015 38.992 39.000 -0.039 0.000 1.091 148 F HN 0.548 nan 8.300 nan 0.000 0.555 149 N N 7.596 125.894 118.700 -0.669 0.000 2.700 149 N HA 0.211 4.951 4.740 -0.001 0.000 0.242 149 N C -2.352 172.846 175.510 -0.520 0.000 1.541 149 N CA -1.101 51.596 53.050 -0.589 0.000 0.764 149 N CB 0.878 38.947 38.487 -0.698 0.000 1.319 149 N HN 0.276 nan 8.380 nan 0.000 0.518 150 P HA -0.104 nan 4.420 nan 0.000 0.214 150 P C 0.409 177.587 177.300 -0.204 0.000 1.163 150 P CA 1.205 64.072 63.100 -0.389 0.000 0.889 150 P CB 0.187 31.660 31.700 -0.377 0.000 0.790 151 D N -1.406 118.891 120.400 -0.172 0.000 2.392 151 D HA 0.017 4.657 4.640 -0.001 0.000 0.228 151 D C 1.354 177.616 176.300 -0.064 0.000 1.003 151 D CA 1.210 55.159 54.000 -0.086 0.000 0.917 151 D CB -0.707 40.060 40.800 -0.055 0.000 0.890 151 D HN 0.224 nan 8.370 nan 0.000 0.532 152 G N 0.861 109.606 108.800 -0.092 0.000 2.258 152 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.274 152 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.274 152 G C 0.619 175.518 174.900 -0.002 0.000 1.021 152 G CA 0.428 45.492 45.100 -0.060 0.000 0.798 152 G HN 0.641 nan 8.290 nan 0.000 0.507 153 A N -0.473 122.372 122.820 0.042 0.000 2.251 153 A HA 0.871 5.190 4.320 -0.001 0.000 0.278 153 A C 1.091 178.786 177.584 0.185 0.000 1.206 153 A CA 0.798 52.887 52.037 0.087 0.000 0.822 153 A CB 0.384 19.430 19.000 0.077 0.000 1.187 153 A HN 1.907 nan 8.150 nan 0.000 0.504 154 S N -1.779 113.975 115.700 0.089 0.000 2.718 154 S HA 0.501 4.971 4.470 -0.001 0.000 0.300 154 S C -0.187 174.219 174.600 -0.323 0.000 1.117 154 S CA -0.465 57.775 58.200 0.066 0.000 1.002 154 S CB 0.519 63.730 63.200 0.019 0.000 1.092 154 S HN 0.881 nan 8.310 nan 0.000 0.542 155 H N -0.461 118.264 119.070 -0.576 0.000 2.871 155 H HA 0.528 5.084 4.556 -0.001 0.000 0.355 155 H C 0.461 175.598 175.328 -0.318 0.000 1.092 155 H CA 1.711 57.313 56.048 -0.742 0.000 1.420 155 H CB 0.042 29.591 29.762 -0.355 0.000 1.400 155 H HN 1.020 nan 8.280 nan 0.000 0.604 156 G N 1.312 109.546 108.800 -0.943 0.000 2.606 156 G HA2 0.464 4.424 3.960 -0.001 0.000 0.300 156 G HA3 0.464 4.424 3.960 -0.001 0.000 0.300 156 G C -0.456 174.154 174.900 -0.483 0.000 1.360 156 G CA -0.487 44.311 45.100 -0.504 0.000 0.783 156 G HN 0.883 nan 8.290 nan 0.000 0.484 157 G N -0.873 107.797 108.800 -0.217 0.000 2.562 157 G HA2 0.507 4.466 3.960 -0.001 0.000 0.275 157 G HA3 0.507 4.466 3.960 -0.001 0.000 0.275 157 G C -1.274 173.566 174.900 -0.100 0.000 1.196 157 G CA -0.883 44.143 45.100 -0.124 0.000 0.908 157 G HN 0.336 nan 8.290 nan 0.000 0.524 158 P HA -0.065 nan 4.420 nan 0.000 0.221 158 P C 1.263 178.548 177.300 -0.026 0.000 1.145 158 P CA 1.185 64.265 63.100 -0.032 0.000 0.795 158 P CB 0.275 31.962 31.700 -0.022 0.000 0.775 159 Q N -1.478 118.304 119.800 -0.030 0.000 2.282 159 Q HA 0.077 4.416 4.340 -0.001 0.000 0.206 159 Q C -0.066 175.918 176.000 -0.027 0.000 0.878 159 Q CA -0.089 55.701 55.803 -0.021 0.000 0.944 159 Q CB 0.209 28.938 28.738 -0.016 0.000 1.100 159 Q HN 0.305 nan 8.270 nan 0.000 0.509 160 D N 0.433 120.806 120.400 -0.044 0.000 2.304 160 D HA 0.011 4.651 4.640 -0.001 0.000 0.247 160 D C 1.002 177.278 176.300 -0.040 0.000 1.089 160 D CA 0.169 54.140 54.000 -0.048 0.000 0.910 160 D CB 1.724 42.479 40.800 -0.075 0.000 1.199 160 D HN 0.058 nan 8.370 nan 0.000 0.426 161 S N 0.722 116.404 115.700 -0.030 0.000 2.377 161 S HA -0.155 4.315 4.470 -0.001 0.000 0.223 161 S C 0.887 175.471 174.600 -0.028 0.000 1.030 161 S CA 0.306 58.494 58.200 -0.021 0.000 0.970 161 S CB 0.054 63.246 63.200 -0.013 0.000 0.830 161 S HN 0.418 nan 8.310 nan 0.000 0.473 162 D N 2.897 123.275 120.400 -0.037 0.000 2.608 162 D HA 0.303 4.942 4.640 -0.001 0.000 0.224 162 D C 0.020 176.270 176.300 -0.083 0.000 1.123 162 D CA -0.302 53.673 54.000 -0.043 0.000 1.030 162 D CB -0.257 40.521 40.800 -0.037 0.000 1.093 162 D HN 0.567 nan 8.370 nan 0.000 0.497 163 R N 0.029 120.482 120.500 -0.079 0.000 2.817 163 R HA 0.514 4.853 4.340 -0.001 0.000 0.268 163 R C -0.611 175.676 176.300 -0.021 0.000 1.027 163 R CA -0.826 55.184 56.100 -0.149 0.000 0.928 163 R CB 0.487 30.689 30.300 -0.165 0.000 1.228 163 R HN 0.083 nan 8.270 nan 0.000 0.469 164 H N 0.238 119.285 119.070 -0.039 0.000 2.615 164 H HA 0.274 4.829 4.556 -0.001 0.000 0.363 164 H C 0.560 175.882 175.328 -0.010 0.000 1.148 164 H CA -0.896 55.140 56.048 -0.021 0.000 1.401 164 H CB 1.131 30.937 29.762 0.072 0.000 1.461 164 H HN 0.316 nan 8.280 nan 0.000 0.588 165 R N 1.967 122.512 120.500 0.074 0.000 2.120 165 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 165 R C 1.904 178.348 176.300 0.240 0.000 1.123 165 R CA 1.090 57.253 56.100 0.105 0.000 0.975 165 R CB -0.529 29.785 30.300 0.023 0.000 0.866 165 R HN 0.787 nan 8.270 nan 0.000 0.446 166 G N 0.998 109.987 108.800 0.314 0.000 2.985 166 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.209 166 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.209 166 G C -0.222 174.818 174.900 0.234 0.000 1.165 166 G CA -0.241 45.044 45.100 0.308 0.000 0.776 166 G HN 0.107 nan 8.290 nan 0.000 0.541 167 D N 0.961 121.492 120.400 0.217 0.000 2.383 167 D HA 0.152 4.792 4.640 -0.001 0.000 0.245 167 D C 1.304 177.655 176.300 0.085 0.000 1.263 167 D CA 0.030 54.148 54.000 0.197 0.000 0.936 167 D CB 1.216 42.050 40.800 0.056 0.000 1.053 167 D HN 0.131 nan 8.370 nan 0.000 0.507 168 L N 1.438 122.678 121.223 0.028 0.000 2.592 168 L HA 0.186 4.526 4.340 -0.001 0.000 0.227 168 L C 1.592 178.404 176.870 -0.097 0.000 1.127 168 L CA -0.025 54.792 54.840 -0.037 0.000 0.884 168 L CB -0.359 41.666 42.059 -0.056 0.000 1.065 168 L HN 0.543 nan 8.230 nan 0.000 0.457 169 G N 0.745 109.492 108.800 -0.088 0.000 2.512 169 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.254 169 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.254 169 G C -0.173 174.642 174.900 -0.142 0.000 1.199 169 G CA -0.401 44.657 45.100 -0.070 0.000 0.941 169 G HN 0.252 nan 8.290 nan 0.000 0.569 170 N N -0.698 117.940 118.700 -0.103 0.000 2.476 170 N HA 0.619 5.358 4.740 -0.001 0.000 0.275 170 N C -0.693 174.707 175.510 -0.182 0.000 1.190 170 N CA -0.007 52.973 53.050 -0.117 0.000 0.977 170 N CB 1.816 40.268 38.487 -0.059 0.000 1.200 170 N HN 0.665 nan 8.380 nan 0.000 0.515 171 V N 1.155 120.963 119.914 -0.177 0.000 2.577 171 V HA 0.204 4.324 4.120 -0.001 0.000 0.294 171 V C -0.284 175.767 176.094 -0.071 0.000 1.052 171 V CA -0.740 61.410 62.300 -0.250 0.000 0.891 171 V CB 1.910 33.398 31.823 -0.560 0.000 1.017 171 V HN 0.584 nan 8.190 nan 0.000 0.436 172 R N 4.624 125.112 120.500 -0.019 0.000 2.210 172 R HA 0.679 5.019 4.340 -0.001 0.000 0.338 172 R C -0.043 176.295 176.300 0.062 0.000 1.062 172 R CA -0.093 56.032 56.100 0.042 0.000 0.902 172 R CB 1.042 31.359 30.300 0.028 0.000 1.050 172 R HN 0.773 nan 8.270 nan 0.000 0.461 173 A N 4.927 127.803 122.820 0.094 0.000 2.309 173 A HA 0.178 4.498 4.320 -0.001 0.000 0.290 173 A C -0.317 177.300 177.584 0.055 0.000 1.206 173 A CA -0.840 51.229 52.037 0.053 0.000 0.850 173 A CB 0.330 19.330 19.000 0.000 0.000 1.118 173 A HN 0.934 nan 8.150 nan 0.000 0.523 174 D N 2.633 123.056 120.400 0.038 0.000 2.346 174 D HA 0.264 4.904 4.640 -0.001 0.000 0.249 174 D C 1.344 177.660 176.300 0.027 0.000 1.308 174 D CA 0.205 54.223 54.000 0.030 0.000 0.987 174 D CB 0.250 41.064 40.800 0.023 0.000 1.114 174 D HN 0.420 nan 8.370 nan 0.000 0.529 175 A N -0.131 122.702 122.820 0.021 0.000 1.958 175 A HA -0.234 4.086 4.320 -0.001 0.000 0.221 175 A C 1.570 179.163 177.584 0.014 0.000 1.178 175 A CA 1.933 53.981 52.037 0.018 0.000 0.642 175 A CB -0.773 18.235 19.000 0.013 0.000 0.816 175 A HN 0.643 nan 8.150 nan 0.000 0.453 176 D N -0.878 119.528 120.400 0.011 0.000 2.352 176 D HA 0.210 4.849 4.640 -0.001 0.000 0.232 176 D C 1.187 177.490 176.300 0.004 0.000 1.055 176 D CA 0.959 54.963 54.000 0.006 0.000 0.891 176 D CB -0.316 40.486 40.800 0.002 0.000 0.897 176 D HN 0.666 nan 8.370 nan 0.000 0.529 177 G N 2.430 111.235 108.800 0.009 0.000 2.225 177 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.264 177 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.264 177 G C 0.205 175.096 174.900 -0.015 0.000 1.060 177 G CA 0.282 45.383 45.100 0.001 0.000 0.833 177 G HN 0.509 nan 8.290 nan 0.000 0.498 178 R N -0.702 119.796 120.500 -0.003 0.000 2.534 178 R HA 0.774 5.113 4.340 -0.001 0.000 0.301 178 R C -0.176 176.138 176.300 0.024 0.000 0.961 178 R CA -0.222 55.878 56.100 0.000 0.000 0.871 178 R CB 1.671 31.971 30.300 0.000 0.000 1.170 178 R HN 0.857 nan 8.270 nan 0.000 0.446 179 A N 6.120 128.968 122.820 0.048 0.000 2.256 179 A HA 0.505 4.825 4.320 -0.001 0.000 0.317 179 A C -0.611 177.105 177.584 0.220 0.000 1.318 179 A CA -0.820 51.297 52.037 0.133 0.000 0.894 179 A CB 0.431 19.499 19.000 0.113 0.000 1.165 179 A HN 0.771 nan 8.150 nan 0.000 0.525 180 I N 3.540 124.214 120.570 0.173 0.000 2.406 180 I HA 0.608 4.778 4.170 -0.001 0.000 0.290 180 I C -0.955 175.238 176.117 0.126 0.000 0.999 180 I CA -0.529 60.791 61.300 0.035 0.000 1.124 180 I CB 1.295 39.282 38.000 -0.020 0.000 1.289 180 I HN 0.716 nan 8.210 nan 0.000 0.441 181 F N 4.412 124.325 119.950 -0.061 0.000 2.641 181 F HA 0.726 5.253 4.527 0.000 0.000 0.308 181 F C -1.007 174.747 175.800 -0.076 0.000 1.105 181 F CA -0.980 56.982 58.000 -0.063 0.000 0.964 181 F CB 1.456 40.416 39.000 -0.066 0.000 1.294 181 F HN 0.284 nan 8.300 nan 0.000 0.442 182 R N 4.898 125.409 120.500 0.017 0.000 2.574 182 R HA 0.809 5.148 4.340 -0.001 0.000 0.288 182 R C -1.440 174.888 176.300 0.046 0.000 1.004 182 R CA -0.801 55.277 56.100 -0.037 0.000 0.895 182 R CB 2.018 32.284 30.300 -0.057 0.000 1.191 182 R HN 1.064 nan 8.270 nan 0.000 0.444 183 M N 0.999 120.623 119.600 0.041 0.000 2.732 183 M HA 0.463 4.942 4.480 -0.001 0.000 0.272 183 M C -1.873 174.443 176.300 0.026 0.000 1.203 183 M CA -0.862 54.464 55.300 0.043 0.000 0.841 183 M CB 2.335 34.974 32.600 0.065 0.000 1.685 183 M HN 0.501 nan 8.290 nan 0.000 0.492 184 E N 1.027 121.242 120.200 0.024 0.000 2.207 184 E HA 0.522 4.872 4.350 -0.001 0.000 0.270 184 E C -1.653 174.963 176.600 0.027 0.000 0.927 184 E CA -0.618 55.797 56.400 0.024 0.000 0.799 184 E CB 2.508 32.220 29.700 0.021 0.000 1.172 184 E HN 0.616 nan 8.360 nan 0.000 0.404 185 D N 1.799 122.218 120.400 0.031 0.000 2.788 185 D HA 0.044 4.684 4.640 -0.001 0.000 0.247 185 D C -0.145 176.167 176.300 0.019 0.000 1.236 185 D CA -0.114 53.904 54.000 0.030 0.000 0.898 185 D CB 1.260 42.089 40.800 0.049 0.000 1.401 185 D HN 0.601 nan 8.370 nan 0.000 0.549 186 E N 1.851 122.061 120.200 0.017 0.000 2.479 186 E HA -0.009 4.340 4.350 -0.001 0.000 0.193 186 E C 0.977 177.585 176.600 0.013 0.000 1.049 186 E CA 0.086 56.494 56.400 0.015 0.000 0.870 186 E CB 0.634 30.346 29.700 0.021 0.000 0.944 186 E HN 0.397 nan 8.360 nan 0.000 0.492 187 Q N 0.421 120.230 119.800 0.015 0.000 2.353 187 Q HA 0.166 4.505 4.340 -0.001 0.000 0.240 187 Q C -0.064 175.948 176.000 0.020 0.000 0.868 187 Q CA -0.249 55.569 55.803 0.023 0.000 0.944 187 Q CB 0.683 29.439 28.738 0.031 0.000 1.104 187 Q HN 0.241 nan 8.270 nan 0.000 0.531 188 L N 2.675 123.905 121.223 0.011 0.000 2.260 188 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 188 L C -1.157 175.618 176.870 -0.159 0.000 1.057 188 L CA 0.030 54.867 54.840 -0.005 0.000 0.811 188 L CB 0.756 42.849 42.059 0.057 0.000 1.184 188 L HN -0.199 nan 8.230 nan 0.000 0.429 189 K N 4.205 124.406 120.400 -0.332 0.000 2.182 189 K HA 0.279 4.599 4.320 -0.001 0.000 0.262 189 K C 0.993 177.140 176.600 -0.756 0.000 0.957 189 K CA -0.560 55.253 56.287 -0.789 0.000 0.842 189 K CB 1.997 33.636 32.500 -1.434 0.000 1.099 189 K HN 0.434 nan 8.250 nan 0.000 0.438 190 V N 1.306 120.841 119.914 -0.632 0.000 2.278 190 V HA -0.260 3.860 4.120 -0.001 0.000 0.251 190 V C 1.925 177.843 176.094 -0.293 0.000 1.062 190 V CA 2.359 64.438 62.300 -0.368 0.000 1.038 190 V CB -0.686 31.059 31.823 -0.129 0.000 0.646 190 V HN 0.947 nan 8.190 nan 0.000 0.447 191 W N 0.620 121.882 121.300 -0.062 0.000 2.538 191 W HA -0.030 4.629 4.660 -0.001 0.000 0.254 191 W C 1.560 178.026 176.519 -0.087 0.000 1.249 191 W CA 0.857 58.166 57.345 -0.061 0.000 1.253 191 W CB -0.858 28.590 29.460 -0.019 0.000 1.130 191 W HN 0.193 nan 8.180 nan 0.000 0.618 192 D N 1.202 121.477 120.400 -0.208 0.000 2.146 192 D HA -0.154 4.486 4.640 -0.001 0.000 0.209 192 D C 2.527 178.572 176.300 -0.425 0.000 0.973 192 D CA 2.592 56.502 54.000 -0.150 0.000 0.860 192 D CB -0.699 40.032 40.800 -0.114 0.000 1.015 192 D HN 0.219 nan 8.370 nan 0.000 0.465 193 V N -0.065 119.518 119.914 -0.551 0.000 3.241 193 V HA 0.039 4.159 4.120 -0.001 0.000 0.269 193 V C 1.198 177.040 176.094 -0.421 0.000 1.151 193 V CA 0.179 62.111 62.300 -0.613 0.000 1.158 193 V CB -0.893 30.552 31.823 -0.631 0.000 0.764 193 V HN 0.024 nan 8.190 nan 0.000 0.508 194 I N 2.285 122.681 120.570 -0.292 0.000 2.668 194 I HA 0.400 4.569 4.170 -0.001 0.000 0.285 194 I C 1.572 177.610 176.117 -0.133 0.000 1.168 194 I CA 1.394 62.583 61.300 -0.184 0.000 1.424 194 I CB 0.359 38.304 38.000 -0.092 0.000 1.377 194 I HN 0.516 nan 8.210 nan 0.000 0.560 195 G N 5.610 114.349 108.800 -0.102 0.000 2.258 195 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.233 195 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.233 195 G C 0.678 175.551 174.900 -0.045 0.000 1.006 195 G CA -0.210 44.859 45.100 -0.051 0.000 0.620 195 G HN 0.571 nan 8.290 nan 0.000 0.511 196 R N 0.624 121.058 120.500 -0.110 0.000 2.696 196 R HA 0.681 5.021 4.340 -0.001 0.000 0.218 196 R C 0.630 176.899 176.300 -0.051 0.000 1.202 196 R CA 0.390 56.435 56.100 -0.093 0.000 1.043 196 R CB 0.185 30.347 30.300 -0.229 0.000 1.292 196 R HN 0.690 nan 8.270 nan 0.000 0.521 197 S N -0.364 115.327 115.700 -0.015 0.000 2.564 197 S HA 0.454 4.923 4.470 -0.001 0.000 0.274 197 S C -1.356 173.266 174.600 0.036 0.000 1.124 197 S CA -0.994 57.209 58.200 0.006 0.000 0.869 197 S CB 1.593 64.798 63.200 0.009 0.000 1.105 197 S HN 0.300 nan 8.310 nan 0.000 0.472 198 L N 2.289 123.546 121.223 0.056 0.000 2.272 198 L HA 0.700 5.039 4.340 -0.001 0.000 0.289 198 L C -1.236 175.651 176.870 0.030 0.000 1.032 198 L CA -0.706 54.200 54.840 0.110 0.000 0.810 198 L CB 0.409 42.598 42.059 0.217 0.000 1.205 198 L HN 0.810 nan 8.230 nan 0.000 0.422 199 I N 5.433 126.007 120.570 0.007 0.000 2.569 199 I HA 0.407 4.577 4.170 -0.001 0.000 0.296 199 I C -0.894 175.229 176.117 0.010 0.000 1.028 199 I CA -0.860 60.411 61.300 -0.049 0.000 1.082 199 I CB 2.265 40.110 38.000 -0.258 0.000 1.264 199 I HN 0.512 nan 8.210 nan 0.000 0.429 200 I N 5.070 125.641 120.570 0.002 0.000 2.377 200 I HA 0.388 4.558 4.170 -0.001 0.000 0.293 200 I C -0.558 175.597 176.117 0.063 0.000 0.987 200 I CA 0.140 61.438 61.300 -0.003 0.000 1.185 200 I CB 0.949 38.924 38.000 -0.042 0.000 1.341 200 I HN 0.402 nan 8.210 nan 0.000 0.455 201 D N 5.474 125.942 120.400 0.113 0.000 2.340 201 D HA 0.150 4.789 4.640 -0.001 0.000 0.251 201 D C 0.733 177.163 176.300 0.216 0.000 1.080 201 D CA -0.279 53.818 54.000 0.162 0.000 0.971 201 D CB 1.298 42.215 40.800 0.195 0.000 1.137 201 D HN 0.628 nan 8.370 nan 0.000 0.475 202 E N 0.346 120.634 120.200 0.147 0.000 2.038 202 E HA -0.094 4.255 4.350 -0.001 0.000 0.195 202 E C 0.726 177.333 176.600 0.012 0.000 1.000 202 E CA 0.904 57.381 56.400 0.127 0.000 0.803 202 E CB 0.142 29.878 29.700 0.059 0.000 0.750 202 E HN 0.503 nan 8.360 nan 0.000 0.448 203 G N -0.112 108.655 108.800 -0.054 0.000 3.175 203 G HA2 0.239 4.199 3.960 -0.001 0.000 0.255 203 G HA3 0.239 4.199 3.960 -0.001 0.000 0.255 203 G C -1.114 173.695 174.900 -0.152 0.000 1.352 203 G CA -0.590 44.400 45.100 -0.184 0.000 1.037 203 G HN 0.220 nan 8.290 nan 0.000 0.556 204 E N -0.337 119.777 120.200 -0.143 0.000 2.390 204 E HA 0.125 4.475 4.350 -0.001 0.000 0.261 204 E C -0.989 175.608 176.600 -0.006 0.000 1.076 204 E CA -0.385 55.969 56.400 -0.077 0.000 0.905 204 E CB 0.799 30.456 29.700 -0.073 0.000 0.984 204 E HN 0.247 nan 8.360 nan 0.000 0.427 205 D N 2.290 122.716 120.400 0.044 0.000 2.317 205 D HA 0.016 4.656 4.640 -0.001 0.000 0.234 205 D C -0.165 176.197 176.300 0.102 0.000 1.112 205 D CA -0.465 53.616 54.000 0.136 0.000 0.840 205 D CB 1.088 42.031 40.800 0.239 0.000 1.078 205 D HN 0.483 nan 8.370 nan 0.000 0.486 206 D N 3.624 124.075 120.400 0.086 0.000 2.363 206 D HA -0.078 4.561 4.640 -0.001 0.000 0.226 206 D C 1.075 177.432 176.300 0.096 0.000 1.020 206 D CA -0.073 53.965 54.000 0.063 0.000 0.892 206 D CB -0.523 40.299 40.800 0.036 0.000 0.900 206 D HN 0.530 nan 8.370 nan 0.000 0.531 207 L N -0.970 120.358 121.223 0.174 0.000 3.737 207 L HA -0.223 4.117 4.340 -0.001 0.000 0.418 207 L C 1.230 178.147 176.870 0.079 0.000 1.216 207 L CA 0.185 55.091 54.840 0.110 0.000 0.915 207 L CB -2.327 39.746 42.059 0.023 0.000 1.834 207 L HN 0.445 nan 8.230 nan 0.000 0.943 208 G N 0.110 109.043 108.800 0.223 0.000 2.198 208 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 208 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 208 G C 0.704 175.642 174.900 0.064 0.000 1.025 208 G CA 0.673 45.861 45.100 0.146 0.000 0.769 208 G HN 0.658 nan 8.290 nan 0.000 0.507 209 R N -0.663 119.872 120.500 0.057 0.000 2.600 209 R HA 0.317 4.657 4.340 -0.001 0.000 0.392 209 R C 2.044 178.368 176.300 0.040 0.000 1.032 209 R CA 0.280 56.401 56.100 0.036 0.000 1.139 209 R CB 0.672 30.985 30.300 0.022 0.000 1.400 209 R HN 0.264 nan 8.270 nan 0.000 0.566 210 G N 0.334 109.168 108.800 0.056 0.000 2.777 210 G HA2 0.097 4.057 3.960 -0.001 0.000 0.211 210 G HA3 0.097 4.057 3.960 -0.001 0.000 0.211 210 G C 1.073 176.019 174.900 0.077 0.000 1.149 210 G CA 0.465 45.603 45.100 0.063 0.000 0.785 210 G HN 0.392 nan 8.290 nan 0.000 0.536 211 G N -0.583 108.256 108.800 0.066 0.000 2.168 211 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 211 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 211 G C 0.147 175.079 174.900 0.052 0.000 0.997 211 G CA 0.739 45.865 45.100 0.044 0.000 0.708 211 G HN 0.925 nan 8.290 nan 0.000 0.520 212 H N -0.021 119.046 119.070 -0.005 0.000 2.467 212 H HA 0.512 5.067 4.556 -0.000 0.000 0.331 212 H C -0.809 174.510 175.328 -0.015 0.000 1.120 212 H CA -1.477 54.565 56.048 -0.010 0.000 1.270 212 H CB 1.447 31.202 29.762 -0.012 0.000 1.466 212 H HN -0.031 nan 8.280 nan 0.000 0.504 213 P HA -0.211 nan 4.420 nan 0.000 0.218 213 P C 0.705 178.038 177.300 0.056 0.000 1.150 213 P CA 1.500 64.511 63.100 -0.148 0.000 0.841 213 P CB 0.197 31.742 31.700 -0.260 0.000 0.784 214 L N -2.495 118.932 121.223 0.340 0.000 2.585 214 L HA 0.085 4.425 4.340 -0.001 0.000 0.226 214 L C 2.148 179.049 176.870 0.052 0.000 1.113 214 L CA 0.222 55.165 54.840 0.171 0.000 0.876 214 L CB -0.503 41.642 42.059 0.144 0.000 1.072 214 L HN -0.091 nan 8.230 nan 0.000 0.468 215 S N 0.573 116.339 115.700 0.111 0.000 2.368 215 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 215 S C 1.659 176.298 174.600 0.066 0.000 1.044 215 S CA 1.442 59.682 58.200 0.068 0.000 1.062 215 S CB -0.130 63.127 63.200 0.096 0.000 0.931 215 S HN 0.320 nan 8.310 nan 0.000 0.440 216 K N 0.670 121.103 120.400 0.054 0.000 2.569 216 K HA 0.276 4.595 4.320 -0.001 0.000 0.193 216 K C 1.166 177.795 176.600 0.047 0.000 1.026 216 K CA 0.280 56.599 56.287 0.053 0.000 1.093 216 K CB -0.169 32.349 32.500 0.030 0.000 0.849 216 K HN 0.465 nan 8.250 nan 0.000 0.509 217 I N -0.810 119.753 120.570 -0.012 0.000 3.650 217 I HA -0.086 4.083 4.170 -0.001 0.000 0.261 217 I C 1.762 177.704 176.117 -0.291 0.000 1.154 217 I CA 0.738 62.002 61.300 -0.060 0.000 1.418 217 I CB 0.420 38.374 38.000 -0.077 0.000 1.539 217 I HN 0.035 nan 8.210 nan 0.000 0.449 218 T N -2.468 111.828 114.554 -0.429 0.000 3.004 218 T HA 0.332 4.681 4.350 -0.001 0.000 0.266 218 T C 1.476 175.696 174.700 -0.799 0.000 0.986 218 T CA 0.558 62.251 62.100 -0.677 0.000 0.902 218 T CB 0.937 69.584 68.868 -0.369 0.000 1.118 218 T HN 0.516 nan 8.240 nan 0.000 0.522 219 G N 2.269 110.675 108.800 -0.657 0.000 2.184 219 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.264 219 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.264 219 G C 0.431 175.243 174.900 -0.147 0.000 0.975 219 G CA 0.507 45.434 45.100 -0.287 0.000 0.642 219 G HN 1.122 nan 8.290 nan 0.000 0.536 220 N N -0.883 117.697 118.700 -0.200 0.000 2.740 220 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 220 N C 0.947 176.377 175.510 -0.134 0.000 1.062 220 N CA 1.459 54.380 53.050 -0.213 0.000 0.704 220 N CB -1.344 36.894 38.487 -0.415 0.000 0.968 220 N HN 0.590 nan 8.380 nan 0.000 0.547 221 S N -0.392 115.279 115.700 -0.049 0.000 2.803 221 S HA 0.361 4.831 4.470 -0.001 0.000 0.226 221 S C 1.401 176.013 174.600 0.019 0.000 0.962 221 S CA 0.575 58.792 58.200 0.030 0.000 0.968 221 S CB -0.592 62.720 63.200 0.187 0.000 0.786 221 S HN 1.060 nan 8.310 nan 0.000 0.527 222 G N 1.605 110.391 108.800 -0.023 0.000 2.525 222 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.248 222 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.248 222 G C -0.392 174.527 174.900 0.032 0.000 1.238 222 G CA -0.287 44.808 45.100 -0.009 0.000 0.926 222 G HN 0.439 nan 8.290 nan 0.000 0.574 223 E N 0.263 120.488 120.200 0.042 0.000 2.283 223 E HA 0.548 4.898 4.350 -0.001 0.000 0.271 223 E C 0.453 177.100 176.600 0.079 0.000 1.031 223 E CA -0.735 55.699 56.400 0.057 0.000 0.868 223 E CB 0.503 30.228 29.700 0.042 0.000 1.094 223 E HN 0.452 nan 8.360 nan 0.000 0.401 224 R N 3.292 123.839 120.500 0.079 0.000 2.248 224 R HA 0.095 4.435 4.340 -0.001 0.000 0.337 224 R C 0.362 176.689 176.300 0.046 0.000 1.085 224 R CA -0.165 55.977 56.100 0.071 0.000 0.934 224 R CB 0.027 30.359 30.300 0.053 0.000 1.034 224 R HN 0.379 nan 8.270 nan 0.000 0.465 225 L N -0.146 121.104 121.223 0.046 0.000 2.567 225 L HA 0.475 4.814 4.340 -0.001 0.000 0.225 225 L C 0.469 177.345 176.870 0.010 0.000 1.119 225 L CA 0.129 54.987 54.840 0.029 0.000 0.871 225 L CB 0.048 42.129 42.059 0.037 0.000 1.036 225 L HN 0.483 nan 8.230 nan 0.000 0.459 226 A N -0.471 122.351 122.820 0.004 0.000 2.594 226 A HA 0.718 5.038 4.320 -0.001 0.000 0.296 226 A C -0.967 176.608 177.584 -0.015 0.000 1.056 226 A CA -0.288 51.745 52.037 -0.006 0.000 0.693 226 A CB 0.616 19.610 19.000 -0.010 0.000 1.278 226 A HN 0.495 nan 8.150 nan 0.000 0.408 227 c N -0.166 118.425 118.600 -0.016 0.000 3.082 227 c HA 1.009 5.579 4.570 -0.001 0.000 0.324 227 c C 0.175 174.263 174.090 -0.003 0.000 1.210 227 c CA -0.005 56.309 56.329 -0.025 0.000 1.366 227 c CB 1.175 43.647 42.510 -0.063 0.000 1.756 227 c HN 2.159 nan 8.230 nan 0.000 0.485 228 G N 1.168 109.976 108.800 0.013 0.000 2.563 228 G HA2 0.709 4.669 3.960 -0.001 0.000 0.302 228 G HA3 0.709 4.669 3.960 -0.001 0.000 0.302 228 G C -1.109 173.808 174.900 0.028 0.000 1.301 228 G CA -0.903 44.212 45.100 0.026 0.000 0.965 228 G HN 0.974 nan 8.290 nan 0.000 0.480 229 I N 1.828 122.411 120.570 0.021 0.000 2.379 229 I HA 0.169 4.339 4.170 -0.001 0.000 0.290 229 I C 0.253 176.374 176.117 0.005 0.000 1.063 229 I CA -0.294 61.011 61.300 0.010 0.000 1.351 229 I CB 1.068 39.073 38.000 0.008 0.000 1.410 229 I HN 0.206 nan 8.210 nan 0.000 0.505 230 I N 6.458 127.011 120.570 -0.029 0.000 2.581 230 I HA 0.128 4.298 4.170 -0.001 0.000 0.285 230 I C 0.739 176.815 176.117 -0.068 0.000 1.129 230 I CA 0.376 61.632 61.300 -0.073 0.000 1.397 230 I CB 0.261 38.104 38.000 -0.263 0.000 1.399 230 I HN 0.654 nan 8.210 nan 0.000 0.537 231 A N 7.329 130.133 122.820 -0.025 0.000 2.356 231 A HA 0.663 4.983 4.320 -0.001 0.000 0.323 231 A C -0.088 177.487 177.584 -0.016 0.000 1.119 231 A CA -0.862 51.164 52.037 -0.019 0.000 0.790 231 A CB 0.918 19.917 19.000 -0.002 0.000 1.273 231 A HN 0.703 nan 8.150 nan 0.000 0.452 232 R N 0.693 121.186 120.500 -0.013 0.000 2.570 232 R HA 0.396 4.736 4.340 -0.001 0.000 0.277 232 R C 0.026 176.326 176.300 0.001 0.000 1.039 232 R CA 0.380 56.479 56.100 -0.001 0.000 1.065 232 R CB 0.625 30.929 30.300 0.006 0.000 0.964 232 R HN 0.619 nan 8.270 nan 0.000 0.428 233 S N 0.347 116.048 115.700 0.001 0.000 2.627 233 S HA 0.514 4.983 4.470 -0.001 0.000 0.283 233 S C 0.517 175.095 174.600 -0.036 0.000 1.127 233 S CA -0.159 58.030 58.200 -0.018 0.000 0.863 233 S CB 1.834 65.021 63.200 -0.022 0.000 1.121 233 S HN 0.635 nan 8.310 nan 0.000 0.479 234 A N 1.641 124.422 122.820 -0.066 0.000 1.929 234 A HA 0.516 4.836 4.320 -0.001 0.000 0.216 234 A C 1.327 178.772 177.584 -0.232 0.000 1.176 234 A CA 1.069 53.050 52.037 -0.093 0.000 0.628 234 A CB -1.440 17.509 19.000 -0.085 0.000 0.816 234 A HN 2.265 nan 8.150 nan 0.000 0.444 235 G N -1.092 107.531 108.800 -0.295 0.000 2.999 235 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 235 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 235 G C -0.483 173.911 174.900 -0.844 0.000 1.057 235 G CA -0.311 44.457 45.100 -0.554 0.000 0.784 235 G HN 0.773 nan 8.290 nan 0.000 0.575 236 L N 2.134 123.003 121.223 -0.590 0.000 2.407 236 L HA 0.524 4.864 4.340 -0.001 0.000 0.282 236 L C 0.671 177.371 176.870 -0.282 0.000 1.110 236 L CA -0.007 54.609 54.840 -0.373 0.000 0.863 236 L CB -0.252 41.709 42.059 -0.163 0.000 1.207 236 L HN 0.436 nan 8.230 nan 0.000 0.454 237 F N 0.000 119.950 119.950 0.001 0.000 2.286 237 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 237 F CA 0.000 58.001 58.000 0.002 0.000 1.383 237 F CB 0.000 39.004 39.000 0.006 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574