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 3cqn_1_B DATA FIRST_RESID 83 DATA SEQUENCE PAPDPSVLVQ NFNISDFNGK WYITSGLNPT FDAFDCQLHE FHTEGDNKLV DATA SEQUENCE GNISWRIKTL DSGFFTRSAV QKFVQDPNQP GVLYNHXXXX XXXXDDWYIL DATA SEQUENCE SSKIENKPED YIFVYYRGRN DAWDGYGGAV VYTRSSVLPN SIIPELEKAA DATA SEQUENCE KSIGRDFSTF IRTDNTCGP 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 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P C 0.000 177.308 177.300 0.013 0.000 1.155 83 P CA 0.000 63.118 63.100 0.030 0.000 0.800 83 P CB 0.000 31.715 31.700 0.025 0.000 0.726 84 A N 4.182 126.969 122.820 -0.055 0.000 2.440 84 A HA 0.638 4.958 4.320 0.000 0.000 0.251 84 A C -1.909 175.533 177.584 -0.237 0.000 1.089 84 A CA -0.727 51.192 52.037 -0.197 0.000 0.779 84 A CB -0.438 18.535 19.000 -0.045 0.000 1.022 84 A HN 0.457 nan 8.150 nan 0.000 0.492 85 P HA 0.209 nan 4.420 nan 0.000 0.277 85 P C -0.589 176.616 177.300 -0.159 0.000 1.240 85 P CA -0.365 62.541 63.100 -0.323 0.000 0.798 85 P CB 0.447 31.892 31.700 -0.426 0.000 0.979 86 D N 2.223 122.552 120.400 -0.118 0.000 2.488 86 D HA -0.009 4.631 4.640 0.000 0.000 0.238 86 D C -1.265 175.016 176.300 -0.032 0.000 1.138 86 D CA -0.929 53.037 54.000 -0.058 0.000 0.873 86 D CB 0.306 41.074 40.800 -0.054 0.000 1.183 86 D HN 0.172 nan 8.370 nan 0.000 0.458 87 P HA -0.205 nan 4.420 nan 0.000 0.216 87 P C 1.127 178.430 177.300 0.005 0.000 1.150 87 P CA 1.346 64.462 63.100 0.026 0.000 0.843 87 P CB -0.012 31.711 31.700 0.038 0.000 0.787 88 S N -1.689 114.006 115.700 -0.009 0.000 2.442 88 S HA -0.085 4.385 4.470 0.000 0.000 0.236 88 S C 1.842 176.426 174.600 -0.027 0.000 1.007 88 S CA 0.954 59.145 58.200 -0.014 0.000 0.965 88 S CB -1.443 61.747 63.200 -0.016 0.000 0.773 88 S HN -0.008 nan 8.310 nan 0.000 0.504 89 V N 1.216 121.102 119.914 -0.046 0.000 3.306 89 V HA 0.272 4.392 4.120 0.000 0.000 0.264 89 V C 0.933 176.987 176.094 -0.065 0.000 1.149 89 V CA 0.456 62.714 62.300 -0.070 0.000 1.143 89 V CB -0.573 31.182 31.823 -0.114 0.000 0.767 89 V HN 0.465 nan 8.190 nan 0.000 0.476 90 L N -0.548 120.653 121.223 -0.036 0.000 2.439 90 L HA 0.304 4.644 4.340 0.000 0.000 0.261 90 L C 0.329 177.183 176.870 -0.027 0.000 1.153 90 L CA -0.408 54.415 54.840 -0.028 0.000 0.808 90 L CB 1.020 43.087 42.059 0.014 0.000 1.126 90 L HN -0.147 nan 8.230 nan 0.000 0.460 91 V N 2.094 121.981 119.914 -0.044 0.000 2.720 91 V HA -0.121 3.999 4.120 0.000 0.000 0.307 91 V C 1.018 177.120 176.094 0.013 0.000 1.071 91 V CA 0.454 62.742 62.300 -0.020 0.000 1.199 91 V CB 0.959 32.749 31.823 -0.055 0.000 0.900 91 V HN 0.796 nan 8.190 nan 0.000 0.494 92 Q N 3.093 122.910 119.800 0.028 0.000 2.384 92 Q HA 0.206 4.546 4.340 0.000 0.000 0.207 92 Q C 0.002 176.033 176.000 0.050 0.000 0.904 92 Q CA 0.370 56.193 55.803 0.034 0.000 0.933 92 Q CB 0.319 29.070 28.738 0.022 0.000 1.077 92 Q HN 0.839 nan 8.270 nan 0.000 0.522 93 N N -0.160 118.582 118.700 0.070 0.000 2.249 93 N HA 0.558 5.298 4.740 0.000 0.000 0.296 93 N C -1.682 173.936 175.510 0.180 0.000 1.051 93 N CA -0.446 52.654 53.050 0.083 0.000 0.815 93 N CB 1.863 40.374 38.487 0.040 0.000 1.487 93 N HN -0.119 nan 8.380 nan 0.000 0.475 94 F N 1.522 121.449 119.950 -0.038 0.000 2.622 94 F HA 0.409 4.936 4.527 0.001 0.000 0.318 94 F C -1.709 174.068 175.800 -0.038 0.000 1.135 94 F CA -0.734 57.232 58.000 -0.055 0.000 1.015 94 F CB 1.485 40.448 39.000 -0.062 0.000 1.275 94 F HN 0.347 nan 8.300 nan 0.000 0.457 95 N N 5.996 124.240 118.700 -0.761 0.000 2.424 95 N HA 0.288 5.028 4.740 0.000 0.000 0.271 95 N C 1.060 176.135 175.510 -0.725 0.000 0.985 95 N CA -0.495 52.236 53.050 -0.531 0.000 0.921 95 N CB 1.078 39.351 38.487 -0.357 0.000 1.149 95 N HN 0.779 nan 8.380 nan 0.000 0.492 96 I N 1.090 121.477 120.570 -0.305 0.000 2.614 96 I HA -0.121 4.049 4.170 0.000 0.000 0.258 96 I C 1.517 177.614 176.117 -0.033 0.000 1.189 96 I CA 0.946 62.203 61.300 -0.073 0.000 1.462 96 I CB -0.336 37.711 38.000 0.079 0.000 1.092 96 I HN 0.393 nan 8.210 nan 0.000 0.442 97 S N 0.725 116.375 115.700 -0.083 0.000 2.507 97 S HA -0.152 4.318 4.470 0.000 0.000 0.235 97 S C 1.295 175.887 174.600 -0.012 0.000 0.988 97 S CA 1.066 59.259 58.200 -0.011 0.000 0.944 97 S CB -0.625 62.563 63.200 -0.019 0.000 0.762 97 S HN 0.467 nan 8.310 nan 0.000 0.526 98 D N 0.910 121.217 120.400 -0.154 0.000 2.310 98 D HA 0.043 4.683 4.640 0.000 0.000 0.212 98 D C 0.942 177.258 176.300 0.026 0.000 0.965 98 D CA 0.587 54.505 54.000 -0.136 0.000 0.879 98 D CB -0.451 40.125 40.800 -0.374 0.000 0.921 98 D HN 0.493 nan 8.370 nan 0.000 0.510 99 F N 0.868 120.803 119.950 -0.026 0.000 2.558 99 F HA 0.006 4.533 4.527 0.000 0.000 0.298 99 F C 0.897 176.923 175.800 0.377 0.000 1.119 99 F CA -0.000 57.979 58.000 -0.034 0.000 1.451 99 F CB -0.356 38.304 39.000 -0.567 0.000 1.091 99 F HN -0.231 nan 8.300 nan 0.000 0.563 100 N N 1.441 120.392 118.700 0.419 0.000 2.138 100 N HA 0.200 4.940 4.740 0.000 0.000 0.271 100 N C 0.759 176.490 175.510 0.368 0.000 1.272 100 N CA 1.532 54.797 53.050 0.358 0.000 0.819 100 N CB 0.019 38.626 38.487 0.199 0.000 1.052 100 N HN 0.463 nan 8.380 nan 0.000 0.479 101 G N 1.095 110.103 108.800 0.348 0.000 2.451 101 G HA2 -0.207 3.753 3.960 0.000 0.000 0.208 101 G HA3 -0.207 3.753 3.960 0.000 0.000 0.208 101 G C -0.720 174.315 174.900 0.225 0.000 1.248 101 G CA -0.177 45.032 45.100 0.181 0.000 0.989 101 G HN 0.764 nan 8.290 nan 0.000 0.559 102 K N -0.518 119.874 120.400 -0.013 0.000 2.182 102 K HA 0.654 4.974 4.320 0.000 0.000 0.262 102 K C -1.284 175.227 176.600 -0.147 0.000 0.957 102 K CA -0.871 55.424 56.287 0.015 0.000 0.842 102 K CB 1.070 33.540 32.500 -0.049 0.000 1.099 102 K HN 0.549 nan 8.250 nan 0.000 0.438 103 W N 2.356 123.770 121.300 0.190 0.000 3.033 103 W HA 0.380 5.039 4.660 -0.001 0.000 0.336 103 W C -1.078 175.565 176.519 0.206 0.000 1.173 103 W CA -0.573 56.961 57.345 0.315 0.000 1.185 103 W CB 1.088 30.857 29.460 0.515 0.000 1.425 103 W HN 0.429 nan 8.180 nan 0.000 0.536 104 Y N 1.374 122.013 120.300 0.566 0.000 2.453 104 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 104 Y C 0.455 176.610 175.900 0.425 0.000 1.186 104 Y CA -1.058 57.299 58.100 0.428 0.000 1.200 104 Y CB 0.952 39.571 38.460 0.266 0.000 1.247 104 Y HN -0.007 nan 8.280 nan 0.000 0.482 105 I N 1.690 122.514 120.570 0.423 0.000 2.325 105 I HA 0.113 4.283 4.170 0.000 0.000 0.291 105 I C 0.459 176.698 176.117 0.203 0.000 1.019 105 I CA 0.070 61.476 61.300 0.177 0.000 1.302 105 I CB 1.047 39.080 38.000 0.055 0.000 1.401 105 I HN 0.814 nan 8.210 nan 0.000 0.485 106 T N -0.074 114.575 114.554 0.157 0.000 3.040 106 T HA 0.200 4.551 4.350 0.000 0.000 0.266 106 T C 0.351 175.105 174.700 0.090 0.000 1.005 106 T CA -0.393 61.779 62.100 0.120 0.000 0.906 106 T CB 0.349 69.283 68.868 0.109 0.000 1.082 106 T HN 0.458 nan 8.240 nan 0.000 0.531 107 S N -0.881 114.880 115.700 0.101 0.000 2.543 107 S HA 0.703 5.173 4.470 0.000 0.000 0.274 107 S C -1.090 173.617 174.600 0.179 0.000 1.149 107 S CA -0.195 58.082 58.200 0.129 0.000 0.866 107 S CB 1.366 64.681 63.200 0.191 0.000 1.111 107 S HN 0.812 nan 8.310 nan 0.000 0.457 108 G N 1.427 110.322 108.800 0.159 0.000 2.704 108 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 108 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 108 G C -0.254 174.550 174.900 -0.159 0.000 1.421 108 G CA -0.482 44.669 45.100 0.086 0.000 0.870 108 G HN 0.814 nan 8.290 nan 0.000 0.492 109 L N 0.325 121.313 121.223 -0.392 0.000 2.262 109 L HA 0.442 4.782 4.340 0.000 0.000 0.197 109 L C 0.809 177.437 176.870 -0.404 0.000 1.073 109 L CA 0.671 55.059 54.840 -0.753 0.000 0.800 109 L CB -0.062 41.409 42.059 -0.980 0.000 0.987 109 L HN 0.468 nan 8.230 nan 0.000 0.470 110 N N 1.066 119.600 118.700 -0.277 0.000 2.868 110 N HA 0.192 4.932 4.740 0.000 0.000 0.252 110 N C -2.270 173.061 175.510 -0.298 0.000 1.130 110 N CA -2.216 50.662 53.050 -0.287 0.000 1.026 110 N CB 0.598 38.927 38.487 -0.262 0.000 1.335 110 N HN 0.072 nan 8.380 nan 0.000 0.516 111 P HA -0.040 nan 4.420 nan 0.000 0.234 111 P C 0.392 177.476 177.300 -0.360 0.000 1.457 111 P CA 0.808 63.712 63.100 -0.326 0.000 0.891 111 P CB -0.358 31.193 31.700 -0.248 0.000 1.734 112 T N -5.874 108.390 114.554 -0.482 0.000 2.954 112 T HA 0.135 4.485 4.350 0.000 0.000 0.252 112 T C 0.942 175.494 174.700 -0.246 0.000 0.983 112 T CA 0.116 61.961 62.100 -0.425 0.000 0.941 112 T CB -0.184 68.420 68.868 -0.441 0.000 1.141 112 T HN -0.098 nan 8.240 nan 0.000 0.500 113 F N 1.581 121.428 119.950 -0.172 0.000 2.680 113 F HA 0.474 5.001 4.527 -0.000 0.000 0.290 113 F C 1.089 176.849 175.800 -0.067 0.000 1.114 113 F CA -0.857 57.120 58.000 -0.037 0.000 1.333 113 F CB 0.086 39.115 39.000 0.048 0.000 1.091 113 F HN 0.110 nan 8.300 nan 0.000 0.606 114 D N -0.234 120.158 120.400 -0.014 0.000 2.433 114 D HA 0.318 4.958 4.640 0.000 0.000 0.211 114 D C 1.515 177.766 176.300 -0.082 0.000 1.114 114 D CA 0.428 54.444 54.000 0.026 0.000 0.837 114 D CB 0.549 41.388 40.800 0.064 0.000 0.984 114 D HN 0.166 nan 8.370 nan 0.000 0.505 115 A N 0.064 122.705 122.820 -0.299 0.000 2.535 115 A HA 0.279 4.599 4.320 0.000 0.000 0.273 115 A C 0.264 177.724 177.584 -0.208 0.000 1.267 115 A CA -0.503 51.391 52.037 -0.239 0.000 0.940 115 A CB -0.319 18.534 19.000 -0.246 0.000 1.101 115 A HN -0.051 nan 8.150 nan 0.000 0.521 116 F N 1.102 121.066 119.950 0.024 0.000 2.490 116 F HA 0.204 4.731 4.527 -0.000 0.000 0.336 116 F C 0.464 176.305 175.800 0.069 0.000 1.178 116 F CA -0.186 57.856 58.000 0.070 0.000 1.301 116 F CB 0.431 39.525 39.000 0.157 0.000 1.175 116 F HN 0.124 nan 8.300 nan 0.000 0.593 117 D N -0.027 120.520 120.400 0.245 0.000 2.382 117 D HA 0.033 4.673 4.640 0.000 0.000 0.245 117 D C 0.169 176.547 176.300 0.130 0.000 1.120 117 D CA 0.068 54.139 54.000 0.117 0.000 0.890 117 D CB 0.698 41.502 40.800 0.008 0.000 1.201 117 D HN 0.785 nan 8.370 nan 0.000 0.433 118 C N 2.402 121.778 119.300 0.128 0.000 4.354 118 C HA -0.197 4.263 4.460 0.000 0.000 0.307 118 C C -0.169 174.943 174.990 0.203 0.000 1.318 118 C CA 0.126 59.228 59.018 0.141 0.000 2.060 118 C CB -2.242 25.499 27.740 0.000 0.000 1.283 118 C HN 0.558 nan 8.230 nan 0.000 0.723 119 Q N 1.398 121.361 119.800 0.273 0.000 2.349 119 Q HA 0.627 4.968 4.340 0.000 0.000 0.254 119 Q C -0.110 176.055 176.000 0.276 0.000 0.980 119 Q CA -0.029 55.950 55.803 0.292 0.000 0.924 119 Q CB 1.029 29.942 28.738 0.291 0.000 1.209 119 Q HN 0.484 nan 8.270 nan 0.000 0.445 120 L N 3.053 124.393 121.223 0.194 0.000 2.356 120 L HA 0.443 4.783 4.340 0.000 0.000 0.277 120 L C -0.798 176.176 176.870 0.175 0.000 0.996 120 L CA -0.457 54.442 54.840 0.098 0.000 0.822 120 L CB 1.503 43.546 42.059 -0.026 0.000 1.256 120 L HN 0.660 nan 8.230 nan 0.000 0.413 121 H N 3.777 122.951 119.070 0.173 0.000 2.744 121 H HA 0.442 4.998 4.556 0.001 0.000 0.339 121 H C -0.954 174.381 175.328 0.012 0.000 1.004 121 H CA -0.405 55.697 56.048 0.089 0.000 1.257 121 H CB 1.686 31.639 29.762 0.317 0.000 1.552 121 H HN 0.482 nan 8.280 nan 0.000 0.522 122 E N 5.019 125.266 120.200 0.077 0.000 2.176 122 E HA 0.261 4.611 4.350 0.000 0.000 0.267 122 E C -0.788 175.776 176.600 -0.060 0.000 0.893 122 E CA -0.588 55.873 56.400 0.101 0.000 0.761 122 E CB 2.055 31.810 29.700 0.093 0.000 1.133 122 E HN 0.307 nan 8.360 nan 0.000 0.409 123 F N 1.119 121.227 119.950 0.263 0.000 2.561 123 F HA 0.403 4.931 4.527 0.001 0.000 0.321 123 F C 0.437 176.356 175.800 0.198 0.000 1.065 123 F CA -0.735 57.348 58.000 0.140 0.000 0.934 123 F CB 1.533 40.586 39.000 0.088 0.000 1.215 123 F HN 0.485 nan 8.300 nan 0.000 0.471 124 H N -2.483 116.743 119.070 0.261 0.000 2.977 124 H HA 0.718 5.274 4.556 -0.000 0.000 0.350 124 H C -1.472 173.934 175.328 0.131 0.000 1.238 124 H CA -1.100 55.051 56.048 0.171 0.000 1.124 124 H CB 1.251 31.077 29.762 0.107 0.000 1.866 124 H HN 0.407 nan 8.280 nan 0.000 0.550 125 T N 1.077 115.747 114.554 0.193 0.000 2.867 125 T HA 0.292 4.642 4.350 0.000 0.000 0.282 125 T C -0.387 174.404 174.700 0.152 0.000 1.000 125 T CA -0.762 61.398 62.100 0.100 0.000 1.042 125 T CB 0.851 69.769 68.868 0.083 0.000 0.973 125 T HN 0.626 nan 8.240 nan 0.000 0.465 126 E N 1.739 121.987 120.200 0.081 0.000 2.916 126 E HA 0.512 4.862 4.350 0.000 0.000 0.217 126 E C 0.365 176.993 176.600 0.046 0.000 1.100 126 E CA -0.569 55.881 56.400 0.082 0.000 0.891 126 E CB 0.748 30.484 29.700 0.061 0.000 1.311 126 E HN 0.981 nan 8.360 nan 0.000 0.421 127 G N 2.189 111.015 108.800 0.045 0.000 2.409 127 G HA2 -0.239 3.721 3.960 0.000 0.000 0.421 127 G HA3 -0.239 3.721 3.960 0.000 0.000 0.421 127 G C -0.025 174.891 174.900 0.027 0.000 1.259 127 G CA -0.184 44.934 45.100 0.030 0.000 1.011 127 G HN 0.492 nan 8.290 nan 0.000 0.497 128 D N -0.694 119.719 120.400 0.021 0.000 2.348 128 D HA 0.129 4.769 4.640 0.000 0.000 0.211 128 D C 1.474 177.784 176.300 0.017 0.000 0.998 128 D CA 0.965 54.974 54.000 0.016 0.000 0.873 128 D CB 0.270 41.077 40.800 0.012 0.000 0.925 128 D HN 0.254 nan 8.370 nan 0.000 0.524 129 N N -0.175 118.538 118.700 0.021 0.000 2.463 129 N HA 0.078 4.818 4.740 0.000 0.000 0.183 129 N C -0.443 175.081 175.510 0.024 0.000 1.064 129 N CA 0.324 53.389 53.050 0.026 0.000 0.879 129 N CB 0.492 38.995 38.487 0.027 0.000 1.148 129 N HN 0.000 nan 8.380 nan 0.000 0.451 130 K N 0.874 121.282 120.400 0.013 0.000 2.235 130 K HA 0.271 4.591 4.320 0.000 0.000 0.266 130 K C -1.150 175.435 176.600 -0.025 0.000 0.980 130 K CA -0.778 55.506 56.287 -0.005 0.000 0.849 130 K CB 2.414 34.906 32.500 -0.013 0.000 1.098 130 K HN -0.054 nan 8.250 nan 0.000 0.445 131 L N 3.658 124.857 121.223 -0.040 0.000 2.295 131 L HA 0.362 4.702 4.340 0.000 0.000 0.285 131 L C -1.145 175.664 176.870 -0.100 0.000 1.035 131 L CA -0.544 54.251 54.840 -0.075 0.000 0.806 131 L CB 1.657 43.616 42.059 -0.166 0.000 1.214 131 L HN 0.291 nan 8.230 nan 0.000 0.426 132 V N 4.659 124.446 119.914 -0.213 0.000 2.409 132 V HA 0.764 4.884 4.120 0.000 0.000 0.291 132 V C 0.472 176.445 176.094 -0.202 0.000 1.020 132 V CA -0.365 61.746 62.300 -0.316 0.000 0.848 132 V CB 1.270 32.750 31.823 -0.572 0.000 0.990 132 V HN 0.910 nan 8.190 nan 0.000 0.430 133 G N 2.413 111.155 108.800 -0.096 0.000 2.415 133 G HA2 0.528 4.489 3.960 0.000 0.000 0.327 133 G HA3 0.528 4.489 3.960 0.000 0.000 0.327 133 G C -0.931 173.948 174.900 -0.036 0.000 1.182 133 G CA -0.512 44.472 45.100 -0.194 0.000 0.924 133 G HN 0.523 nan 8.290 nan 0.000 0.470 134 N N 1.058 119.723 118.700 -0.058 0.000 2.442 134 N HA 0.414 5.154 4.740 0.000 0.000 0.274 134 N C -0.485 174.938 175.510 -0.146 0.000 1.002 134 N CA -0.703 52.315 53.050 -0.054 0.000 0.910 134 N CB 1.337 39.824 38.487 -0.001 0.000 1.244 134 N HN 0.597 nan 8.380 nan 0.000 0.492 135 I N 0.433 120.843 120.570 -0.266 0.000 2.474 135 I HA 0.701 4.871 4.170 0.000 0.000 0.294 135 I C -0.208 175.929 176.117 0.032 0.000 1.005 135 I CA -0.760 60.328 61.300 -0.353 0.000 1.113 135 I CB 1.966 39.568 38.000 -0.664 0.000 1.289 135 I HN 0.397 nan 8.210 nan 0.000 0.436 136 S N 4.343 120.098 115.700 0.091 0.000 2.600 136 S HA 0.887 5.357 4.470 0.000 0.000 0.300 136 S C -1.116 173.631 174.600 0.246 0.000 1.087 136 S CA -0.617 57.626 58.200 0.071 0.000 0.965 136 S CB 1.574 64.751 63.200 -0.038 0.000 1.089 136 S HN 1.042 nan 8.310 nan 0.000 0.496 137 W N -0.165 121.067 121.300 -0.114 0.000 2.959 137 W HA 0.749 5.409 4.660 0.000 0.000 0.358 137 W C -1.651 174.767 176.519 -0.168 0.000 1.228 137 W CA -1.173 56.097 57.345 -0.126 0.000 1.183 137 W CB 0.800 30.153 29.460 -0.177 0.000 1.467 137 W HN 0.701 nan 8.180 nan 0.000 0.578 138 R N 1.267 121.739 120.500 -0.046 0.000 2.562 138 R HA 0.654 4.994 4.340 0.000 0.000 0.298 138 R C -1.238 175.021 176.300 -0.068 0.000 0.961 138 R CA -1.064 54.929 56.100 -0.178 0.000 0.881 138 R CB 2.261 32.382 30.300 -0.299 0.000 1.159 138 R HN 0.476 nan 8.270 nan 0.000 0.450 139 I N 2.384 122.774 120.570 -0.300 0.000 2.339 139 I HA 0.209 4.379 4.170 0.000 0.000 0.290 139 I C 0.259 176.264 176.117 -0.186 0.000 0.994 139 I CA -0.387 60.747 61.300 -0.277 0.000 1.191 139 I CB 1.419 38.979 38.000 -0.734 0.000 1.343 139 I HN 0.278 nan 8.210 nan 0.000 0.458 140 K N 3.846 124.274 120.400 0.047 0.000 2.326 140 K HA 0.265 4.585 4.320 0.000 0.000 0.275 140 K C -0.087 176.566 176.600 0.089 0.000 1.018 140 K CA 0.076 56.427 56.287 0.106 0.000 0.962 140 K CB 0.895 33.466 32.500 0.118 0.000 0.953 140 K HN 0.591 nan 8.250 nan 0.000 0.475 141 T N 2.221 116.851 114.554 0.127 0.000 2.940 141 T HA 0.318 4.668 4.350 0.000 0.000 0.288 141 T C 1.466 176.231 174.700 0.108 0.000 1.045 141 T CA -0.795 61.389 62.100 0.140 0.000 1.018 141 T CB 0.787 69.763 68.868 0.180 0.000 1.151 141 T HN 0.553 nan 8.240 nan 0.000 0.529 142 L N 1.089 122.370 121.223 0.097 0.000 2.017 142 L HA -0.015 4.325 4.340 0.000 0.000 0.208 142 L C 1.813 178.718 176.870 0.059 0.000 1.073 142 L CA 1.634 56.517 54.840 0.071 0.000 0.745 142 L CB -0.423 41.674 42.059 0.063 0.000 0.894 142 L HN 0.673 nan 8.230 nan 0.000 0.432 143 D N -1.450 118.984 120.400 0.056 0.000 2.363 143 D HA -0.011 4.629 4.640 0.000 0.000 0.220 143 D C 1.215 177.537 176.300 0.036 0.000 0.994 143 D CA 0.461 54.484 54.000 0.039 0.000 0.890 143 D CB 0.563 41.380 40.800 0.028 0.000 0.906 143 D HN 0.150 nan 8.370 nan 0.000 0.530 144 S N -2.962 112.768 115.700 0.049 0.000 5.859 144 S HA 0.234 4.704 4.470 0.000 0.000 0.180 144 S C 0.728 175.372 174.600 0.073 0.000 1.329 144 S CA -0.038 58.187 58.200 0.042 0.000 1.148 144 S CB -0.700 62.505 63.200 0.008 0.000 1.567 144 S HN 0.176 nan 8.310 nan 0.000 0.453 145 G N 0.996 109.810 108.800 0.023 0.000 2.964 145 G HA2 0.617 4.578 3.960 0.000 0.000 0.191 145 G HA3 0.617 4.578 3.960 0.000 0.000 0.191 145 G C -0.191 174.813 174.900 0.173 0.000 1.978 145 G CA 0.681 45.804 45.100 0.038 0.000 0.861 145 G HN 1.412 nan 8.290 nan 0.000 0.584 146 F N -2.255 117.730 119.950 0.059 0.000 2.843 146 F HA 0.557 5.085 4.527 0.000 0.000 0.323 146 F C -1.340 174.503 175.800 0.071 0.000 1.142 146 F CA -2.126 55.865 58.000 -0.016 0.000 0.925 146 F CB 0.482 39.451 39.000 -0.053 0.000 1.277 146 F HN 0.566 nan 8.300 nan 0.000 0.446 147 F N -1.039 119.028 119.950 0.195 0.000 2.661 147 F HA 0.986 5.513 4.527 0.000 0.000 0.347 147 F C -0.681 175.201 175.800 0.137 0.000 1.086 147 F CA -1.320 56.745 58.000 0.109 0.000 1.016 147 F CB 1.349 40.335 39.000 -0.023 0.000 1.368 147 F HN 0.575 nan 8.300 nan 0.000 0.505 148 T N 0.913 115.581 114.554 0.190 0.000 2.893 148 T HA 0.600 4.950 4.350 0.000 0.000 0.291 148 T C -0.764 173.785 174.700 -0.251 0.000 1.028 148 T CA -0.799 61.245 62.100 -0.095 0.000 0.995 148 T CB 1.749 70.622 68.868 0.008 0.000 1.051 148 T HN 0.510 nan 8.240 nan 0.000 0.470 149 R N 0.830 120.912 120.500 -0.697 0.000 2.808 149 R HA 0.803 5.143 4.340 0.000 0.000 0.272 149 R C -0.901 174.820 176.300 -0.965 0.000 0.995 149 R CA -0.747 54.816 56.100 -0.895 0.000 0.917 149 R CB 2.287 31.720 30.300 -1.446 0.000 1.217 149 R HN 0.858 nan 8.270 nan 0.000 0.471 150 S N -0.331 115.008 115.700 -0.603 0.000 2.638 150 S HA 0.912 5.383 4.470 0.000 0.000 0.274 150 S C -1.456 173.135 174.600 -0.015 0.000 1.157 150 S CA -0.766 57.271 58.200 -0.271 0.000 0.826 150 S CB 2.471 65.587 63.200 -0.141 0.000 1.139 150 S HN 0.771 nan 8.310 nan 0.000 0.474 151 A N 0.371 123.258 122.820 0.112 0.000 2.589 151 A HA 0.726 5.046 4.320 0.000 0.000 0.296 151 A C -1.528 176.069 177.584 0.021 0.000 1.062 151 A CA -0.686 51.416 52.037 0.108 0.000 0.686 151 A CB 1.430 20.561 19.000 0.218 0.000 1.282 151 A HN 1.185 nan 8.150 nan 0.000 0.404 152 V N 1.980 121.885 119.914 -0.015 0.000 2.459 152 V HA 0.544 4.664 4.120 0.000 0.000 0.295 152 V C -0.176 175.846 176.094 -0.120 0.000 1.029 152 V CA -0.272 61.995 62.300 -0.056 0.000 0.874 152 V CB 1.469 33.260 31.823 -0.055 0.000 0.985 152 V HN 0.936 nan 8.190 nan 0.000 0.438 153 Q N 3.512 123.217 119.800 -0.157 0.000 2.394 153 Q HA 0.652 4.992 4.340 0.000 0.000 0.273 153 Q C -1.268 174.425 176.000 -0.511 0.000 1.089 153 Q CA -0.909 54.673 55.803 -0.367 0.000 0.812 153 Q CB 3.273 31.832 28.738 -0.298 0.000 1.353 153 Q HN 0.603 nan 8.270 nan 0.000 0.438 154 K N 1.543 121.444 120.400 -0.831 0.000 2.422 154 K HA 0.637 4.957 4.320 0.000 0.000 0.251 154 K C -1.363 174.696 176.600 -0.900 0.000 0.933 154 K CA -0.533 55.352 56.287 -0.670 0.000 0.798 154 K CB 1.689 33.871 32.500 -0.531 0.000 1.238 154 K HN 0.355 nan 8.250 nan 0.000 0.428 155 F N 0.354 120.108 119.950 -0.326 0.000 2.588 155 F HA 0.435 4.962 4.527 0.000 0.000 0.310 155 F C -0.573 175.122 175.800 -0.174 0.000 1.082 155 F CA -1.107 56.717 58.000 -0.294 0.000 0.929 155 F CB 1.973 40.698 39.000 -0.459 0.000 1.254 155 F HN 0.118 nan 8.300 nan 0.000 0.455 156 V N 2.998 122.976 119.914 0.108 0.000 2.495 156 V HA 0.442 4.562 4.120 0.000 0.000 0.298 156 V C -0.667 175.482 176.094 0.091 0.000 1.031 156 V CA -0.423 61.930 62.300 0.089 0.000 0.871 156 V CB 1.701 33.581 31.823 0.095 0.000 0.988 156 V HN 0.857 nan 8.190 nan 0.000 0.432 157 Q N 4.233 124.065 119.800 0.054 0.000 2.332 157 Q HA 0.125 4.465 4.340 0.000 0.000 0.263 157 Q C -0.120 175.920 176.000 0.067 0.000 0.979 157 Q CA -0.257 55.560 55.803 0.023 0.000 0.885 157 Q CB 0.790 29.560 28.738 0.052 0.000 1.218 157 Q HN 0.866 nan 8.270 nan 0.000 0.405 158 D N 4.340 124.753 120.400 0.022 0.000 2.458 158 D HA 0.009 4.649 4.640 0.000 0.000 0.243 158 D C -1.830 174.533 176.300 0.106 0.000 1.146 158 D CA -1.498 52.594 54.000 0.153 0.000 0.877 158 D CB 1.324 42.187 40.800 0.106 0.000 1.176 158 D HN 0.420 nan 8.370 nan 0.000 0.461 159 P HA 0.048 nan 4.420 nan 0.000 0.236 159 P C 0.478 177.816 177.300 0.063 0.000 1.177 159 P CA 0.414 63.557 63.100 0.072 0.000 0.773 159 P CB 0.446 32.182 31.700 0.061 0.000 0.878 160 N N -1.243 117.501 118.700 0.074 0.000 2.348 160 N HA 0.052 4.792 4.740 0.000 0.000 0.183 160 N C 0.225 175.771 175.510 0.059 0.000 1.094 160 N CA 0.500 53.587 53.050 0.062 0.000 0.885 160 N CB 0.374 38.899 38.487 0.063 0.000 1.065 160 N HN 0.134 nan 8.380 nan 0.000 0.472 161 Q N 0.356 120.195 119.800 0.065 0.000 2.394 161 Q HA 0.342 4.682 4.340 0.000 0.000 0.261 161 Q C -2.052 173.970 176.000 0.036 0.000 1.023 161 Q CA -1.581 54.253 55.803 0.051 0.000 0.720 161 Q CB 2.233 31.005 28.738 0.055 0.000 1.241 161 Q HN 0.027 nan 8.270 nan 0.000 0.483 162 P HA -0.096 nan 4.420 nan 0.000 0.220 162 P C 1.078 178.430 177.300 0.087 0.000 1.148 162 P CA 0.985 64.139 63.100 0.091 0.000 0.803 162 P CB 0.376 32.149 31.700 0.122 0.000 0.782 163 G N -1.012 107.796 108.800 0.013 0.000 3.026 163 G HA2 0.130 4.090 3.960 0.000 0.000 0.208 163 G HA3 0.130 4.090 3.960 0.000 0.000 0.208 163 G C -0.016 174.799 174.900 -0.142 0.000 1.169 163 G CA 0.089 45.132 45.100 -0.094 0.000 0.788 163 G HN 0.157 nan 8.290 nan 0.000 0.533 164 V N 1.192 120.999 119.914 -0.179 0.000 2.444 164 V HA 0.513 4.633 4.120 0.000 0.000 0.294 164 V C -0.903 174.887 176.094 -0.507 0.000 1.022 164 V CA -0.863 61.191 62.300 -0.411 0.000 0.850 164 V CB 1.659 33.219 31.823 -0.438 0.000 0.992 164 V HN 0.005 nan 8.190 nan 0.000 0.426 165 L N 5.601 126.493 121.223 -0.551 0.000 2.356 165 L HA 0.588 4.928 4.340 0.000 0.000 0.277 165 L C -0.699 175.931 176.870 -0.401 0.000 0.996 165 L CA -0.486 54.110 54.840 -0.407 0.000 0.822 165 L CB 1.229 43.076 42.059 -0.352 0.000 1.256 165 L HN 0.457 nan 8.230 nan 0.000 0.413 166 Y N 0.826 121.154 120.300 0.047 0.000 2.310 166 Y HA 0.329 4.879 4.550 -0.000 0.000 0.326 166 Y C 0.829 176.787 175.900 0.096 0.000 1.151 166 Y CA -0.644 57.494 58.100 0.063 0.000 1.195 166 Y CB 0.842 39.310 38.460 0.013 0.000 1.210 166 Y HN 0.578 nan 8.280 nan 0.000 0.483 167 N N 2.471 121.271 118.700 0.168 0.000 2.492 167 N HA 0.036 4.776 4.740 0.000 0.000 0.260 167 N C -0.521 174.953 175.510 -0.061 0.000 1.215 167 N CA 0.689 53.616 53.050 -0.205 0.000 0.923 167 N CB 0.160 38.525 38.487 -0.205 0.000 1.092 167 N HN 0.627 nan 8.380 nan 0.000 0.448 178 D N 1.084 121.688 120.400 0.341 0.000 2.264 178 D HA 0.347 4.987 4.640 0.000 0.000 0.249 178 D C -0.031 176.494 176.300 0.375 0.000 1.070 178 D CA 0.167 54.323 54.000 0.260 0.000 0.912 178 D CB 0.820 41.692 40.800 0.121 0.000 1.193 178 D HN 0.222 nan 8.370 nan 0.000 0.427 179 W N 1.317 122.440 121.300 -0.296 0.000 2.587 179 W HA 0.335 4.995 4.660 -0.001 0.000 0.324 179 W C -0.761 175.447 176.519 -0.518 0.000 1.040 179 W CA -0.841 56.329 57.345 -0.292 0.000 1.222 179 W CB 0.336 29.513 29.460 -0.472 0.000 1.381 179 W HN 0.214 nan 8.180 nan 0.000 0.483 180 Y N 3.709 124.070 120.300 0.102 0.000 2.328 180 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 180 Y C 0.246 176.101 175.900 -0.076 0.000 0.960 180 Y CA -0.982 57.128 58.100 0.017 0.000 1.134 180 Y CB 1.045 39.573 38.460 0.113 0.000 1.166 180 Y HN 0.086 nan 8.280 nan 0.000 0.464 181 I N 4.882 125.406 120.570 -0.077 0.000 2.308 181 I HA 0.050 4.220 4.170 0.000 0.000 0.293 181 I C 0.752 176.773 176.117 -0.160 0.000 1.078 181 I CA 0.408 61.571 61.300 -0.228 0.000 1.292 181 I CB 0.624 38.273 38.000 -0.586 0.000 1.423 181 I HN 0.748 nan 8.210 nan 0.000 0.493 182 L N 3.847 124.974 121.223 -0.161 0.000 2.270 182 L HA 0.141 4.481 4.340 0.000 0.000 0.210 182 L C 0.871 177.696 176.870 -0.074 0.000 1.104 182 L CA 0.671 55.405 54.840 -0.177 0.000 0.804 182 L CB -0.112 41.700 42.059 -0.411 0.000 0.937 182 L HN 0.621 nan 8.230 nan 0.000 0.450 183 S N -1.688 114.011 115.700 -0.002 0.000 2.580 183 S HA 0.498 4.968 4.470 0.000 0.000 0.281 183 S C -1.296 173.312 174.600 0.014 0.000 1.129 183 S CA -0.482 57.771 58.200 0.088 0.000 0.862 183 S CB 1.704 65.079 63.200 0.292 0.000 1.090 183 S HN -0.004 nan 8.310 nan 0.000 0.451 184 S N 2.013 117.612 115.700 -0.168 0.000 2.547 184 S HA 0.699 5.169 4.470 0.000 0.000 0.270 184 S C -2.153 172.143 174.600 -0.506 0.000 1.150 184 S CA -0.614 57.270 58.200 -0.526 0.000 0.850 184 S CB 1.616 64.675 63.200 -0.234 0.000 1.118 184 S HN 0.723 nan 8.310 nan 0.000 0.461 185 K N 3.582 123.552 120.400 -0.717 0.000 2.601 185 K HA 0.501 4.821 4.320 0.000 0.000 0.249 185 K C -1.763 174.742 176.600 -0.158 0.000 0.966 185 K CA -0.579 55.551 56.287 -0.261 0.000 0.827 185 K CB 0.822 33.294 32.500 -0.047 0.000 1.178 185 K HN 0.559 nan 8.250 nan 0.000 0.437 186 I N 4.411 124.940 120.570 -0.069 0.000 2.448 186 I HA 0.229 4.399 4.170 0.000 0.000 0.281 186 I C 0.013 176.125 176.117 -0.008 0.000 1.027 186 I CA -0.183 61.110 61.300 -0.012 0.000 1.111 186 I CB 1.490 39.478 38.000 -0.020 0.000 1.236 186 I HN 0.790 nan 8.210 nan 0.000 0.452 187 E N 3.895 124.100 120.200 0.008 0.000 2.676 187 E HA 0.175 4.525 4.350 0.000 0.000 0.222 187 E C -0.269 176.333 176.600 0.003 0.000 0.968 187 E CA -0.158 56.245 56.400 0.005 0.000 1.090 187 E CB 0.454 30.162 29.700 0.013 0.000 1.066 187 E HN 0.517 nan 8.360 nan 0.000 0.496 188 N N 1.853 120.554 118.700 0.001 0.000 2.780 188 N HA -0.152 4.588 4.740 0.000 0.000 0.248 188 N C -0.827 174.678 175.510 -0.008 0.000 1.102 188 N CA 1.078 54.121 53.050 -0.012 0.000 0.697 188 N CB -0.946 37.533 38.487 -0.013 0.000 1.028 188 N HN 0.245 nan 8.380 nan 0.000 0.554 189 K N -0.329 120.074 120.400 0.005 0.000 2.267 189 K HA 0.352 4.672 4.320 0.000 0.000 0.246 189 K C -1.679 174.932 176.600 0.018 0.000 0.954 189 K CA -1.975 54.320 56.287 0.014 0.000 0.824 189 K CB 1.768 34.284 32.500 0.026 0.000 1.167 189 K HN -0.299 nan 8.250 nan 0.000 0.431 190 P HA -0.170 nan 4.420 nan 0.000 0.218 190 P C -0.132 177.201 177.300 0.054 0.000 1.146 190 P CA 1.341 64.454 63.100 0.022 0.000 0.813 190 P CB 0.285 31.995 31.700 0.018 0.000 0.778 191 E N -1.114 119.128 120.200 0.071 0.000 2.476 191 E HA 0.030 4.380 4.350 0.000 0.000 0.191 191 E C 0.065 176.792 176.600 0.211 0.000 1.064 191 E CA 0.020 56.489 56.400 0.115 0.000 0.866 191 E CB -0.730 29.021 29.700 0.085 0.000 0.952 191 E HN 0.296 nan 8.360 nan 0.000 0.492 192 D N 0.841 121.350 120.400 0.181 0.000 2.449 192 D HA 0.047 4.687 4.640 0.000 0.000 0.236 192 D C -0.303 176.271 176.300 0.457 0.000 1.149 192 D CA 0.654 54.794 54.000 0.233 0.000 0.878 192 D CB 0.268 41.156 40.800 0.147 0.000 1.198 192 D HN 0.123 nan 8.370 nan 0.000 0.446 193 Y N -1.419 119.074 120.300 0.321 0.000 2.624 193 Y HA 0.619 5.169 4.550 0.001 0.000 0.334 193 Y C -1.747 174.202 175.900 0.082 0.000 1.155 193 Y CA -1.178 57.099 58.100 0.294 0.000 1.046 193 Y CB 0.896 39.429 38.460 0.121 0.000 1.316 193 Y HN 0.225 nan 8.280 nan 0.000 0.457 194 I N 3.858 124.386 120.570 -0.069 0.000 2.499 194 I HA 0.301 4.471 4.170 0.000 0.000 0.288 194 I C -1.507 174.726 176.117 0.194 0.000 1.048 194 I CA -0.746 60.408 61.300 -0.243 0.000 1.062 194 I CB 1.930 39.505 38.000 -0.709 0.000 1.238 194 I HN 0.575 nan 8.210 nan 0.000 0.426 195 F N 7.816 127.801 119.950 0.059 0.000 2.371 195 F HA 0.519 5.046 4.527 -0.000 0.000 0.363 195 F C -0.498 175.311 175.800 0.015 0.000 1.122 195 F CA -1.080 56.982 58.000 0.103 0.000 1.129 195 F CB 1.071 40.148 39.000 0.128 0.000 1.173 195 F HN 0.000 nan 8.300 nan 0.000 0.489 196 V N 8.009 128.111 119.914 0.313 0.000 2.398 196 V HA 0.207 4.327 4.120 0.000 0.000 0.286 196 V C -0.904 175.223 176.094 0.054 0.000 1.026 196 V CA -0.901 61.411 62.300 0.021 0.000 0.868 196 V CB 1.324 33.011 31.823 -0.227 0.000 0.982 196 V HN 0.589 nan 8.190 nan 0.000 0.443 197 Y N 6.951 127.180 120.300 -0.118 0.000 2.330 197 Y HA 0.680 5.230 4.550 -0.000 0.000 0.336 197 Y C -0.549 175.418 175.900 0.112 0.000 1.036 197 Y CA -1.077 56.969 58.100 -0.090 0.000 1.125 197 Y CB 1.228 39.589 38.460 -0.165 0.000 1.194 197 Y HN 0.690 nan 8.280 nan 0.000 0.469 198 Y N 3.406 123.483 120.300 -0.371 0.000 2.602 198 Y HA 0.878 5.427 4.550 -0.000 0.000 0.342 198 Y C -1.343 174.401 175.900 -0.260 0.000 1.029 198 Y CA -1.636 56.386 58.100 -0.130 0.000 1.080 198 Y CB 1.528 40.016 38.460 0.045 0.000 1.284 198 Y HN 0.555 nan 8.280 nan 0.000 0.485 199 R N 1.035 121.646 120.500 0.184 0.000 2.725 199 R HA 0.799 5.139 4.340 0.000 0.000 0.277 199 R C -0.945 175.362 176.300 0.011 0.000 0.987 199 R CA -0.966 55.142 56.100 0.014 0.000 0.901 199 R CB 2.402 32.730 30.300 0.046 0.000 1.207 199 R HN 1.140 nan 8.270 nan 0.000 0.463 200 G N 0.942 109.446 108.800 -0.493 0.000 2.663 200 G HA2 0.592 4.553 3.960 0.000 0.000 0.299 200 G HA3 0.592 4.553 3.960 0.000 0.000 0.299 200 G C -1.528 172.849 174.900 -0.872 0.000 1.372 200 G CA -0.839 43.807 45.100 -0.756 0.000 0.781 200 G HN 0.336 nan 8.290 nan 0.000 0.491 201 R N -0.367 119.849 120.500 -0.473 0.000 2.686 201 R HA 0.401 4.741 4.340 0.000 0.000 0.286 201 R C 0.167 176.551 176.300 0.139 0.000 0.969 201 R CA -0.917 55.097 56.100 -0.144 0.000 0.898 201 R CB 1.814 32.069 30.300 -0.076 0.000 1.183 201 R HN 0.380 nan 8.270 nan 0.000 0.456 202 N N 0.840 119.686 118.700 0.243 0.000 2.376 202 N HA -0.036 4.705 4.740 0.000 0.000 0.177 202 N C -0.592 175.004 175.510 0.143 0.000 1.024 202 N CA 1.014 54.210 53.050 0.243 0.000 0.893 202 N CB 0.066 38.709 38.487 0.260 0.000 0.980 202 N HN 0.724 nan 8.380 nan 0.000 0.439 203 D N -3.532 116.923 120.400 0.092 0.000 2.809 203 D HA 0.286 4.926 4.640 0.000 0.000 0.336 203 D C -0.197 176.033 176.300 -0.116 0.000 1.367 203 D CA -0.335 53.687 54.000 0.037 0.000 0.815 203 D CB 0.035 40.936 40.800 0.168 0.000 1.381 203 D HN -0.134 nan 8.370 nan 0.000 0.471 204 A N -0.734 121.833 122.820 -0.421 0.000 2.172 204 A HA 0.039 4.359 4.320 0.000 0.000 0.216 204 A C 0.717 177.772 177.584 -0.881 0.000 1.154 204 A CA 0.731 52.279 52.037 -0.816 0.000 0.701 204 A CB -0.693 17.536 19.000 -1.285 0.000 0.789 204 A HN 0.553 nan 8.150 nan 0.000 0.465 205 W N -1.393 119.926 121.300 0.032 0.000 2.871 205 W HA 0.263 4.923 4.660 0.001 0.000 0.340 205 W C -0.492 176.051 176.519 0.040 0.000 1.058 205 W CA -0.409 56.954 57.345 0.031 0.000 1.633 205 W CB 0.217 29.694 29.460 0.029 0.000 1.067 205 W HN 0.313 nan 8.180 nan 0.000 0.554 206 D N 0.468 120.991 120.400 0.205 0.000 2.454 206 D HA 0.408 5.048 4.640 0.000 0.000 0.247 206 D C 0.132 176.511 176.300 0.131 0.000 1.129 206 D CA 0.035 54.146 54.000 0.186 0.000 0.877 206 D CB 0.867 41.797 40.800 0.217 0.000 1.082 206 D HN -0.061 nan 8.370 nan 0.000 0.537 207 G N 2.026 110.884 108.800 0.097 0.000 2.437 207 G HA2 0.573 4.533 3.960 0.000 0.000 0.319 207 G HA3 0.573 4.533 3.960 0.000 0.000 0.319 207 G C -1.026 173.950 174.900 0.126 0.000 1.158 207 G CA -0.688 44.429 45.100 0.028 0.000 0.899 207 G HN 0.485 nan 8.290 nan 0.000 0.502 208 Y N -1.495 118.885 120.300 0.133 0.000 2.638 208 Y HA 0.865 5.415 4.550 0.000 0.000 0.339 208 Y C 0.151 176.127 175.900 0.127 0.000 1.084 208 Y CA -0.939 57.274 58.100 0.188 0.000 1.068 208 Y CB 1.690 40.377 38.460 0.379 0.000 1.294 208 Y HN 0.974 nan 8.280 nan 0.000 0.480 209 G N -0.953 108.059 108.800 0.354 0.000 2.600 209 G HA2 0.641 4.601 3.960 0.000 0.000 0.293 209 G HA3 0.641 4.601 3.960 0.000 0.000 0.293 209 G C -1.156 173.551 174.900 -0.322 0.000 1.408 209 G CA -0.423 44.614 45.100 -0.105 0.000 0.782 209 G HN 1.514 nan 8.290 nan 0.000 0.482 210 G N -1.991 106.160 108.800 -1.081 0.000 2.428 210 G HA2 0.876 4.836 3.960 0.000 0.000 0.304 210 G HA3 0.876 4.836 3.960 0.000 0.000 0.304 210 G C -1.444 172.944 174.900 -0.854 0.000 1.303 210 G CA 0.445 45.021 45.100 -0.873 0.000 0.825 210 G HN 2.158 nan 8.290 nan 0.000 0.484 211 A N -1.294 121.389 122.820 -0.230 0.000 2.577 211 A HA 0.890 5.211 4.320 0.000 0.000 0.297 211 A C -0.775 176.995 177.584 0.310 0.000 1.060 211 A CA 0.068 52.188 52.037 0.139 0.000 0.697 211 A CB 1.343 20.575 19.000 0.387 0.000 1.281 211 A HN 2.308 nan 8.150 nan 0.000 0.402 212 V N -0.847 119.267 119.914 0.334 0.000 2.962 212 V HA 0.919 5.040 4.120 0.000 0.000 0.313 212 V C -0.820 175.377 176.094 0.171 0.000 1.099 212 V CA -0.876 61.515 62.300 0.151 0.000 0.971 212 V CB 1.721 33.442 31.823 -0.170 0.000 1.028 212 V HN 0.963 nan 8.190 nan 0.000 0.430 213 V N 3.664 123.599 119.914 0.035 0.000 2.334 213 V HA 0.429 4.549 4.120 0.000 0.000 0.281 213 V C -0.861 175.245 176.094 0.019 0.000 1.016 213 V CA -0.394 61.907 62.300 0.002 0.000 0.832 213 V CB 0.772 32.509 31.823 -0.144 0.000 0.999 213 V HN 0.828 nan 8.190 nan 0.000 0.439 214 Y N 3.280 123.693 120.300 0.189 0.000 2.402 214 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 214 Y C 1.125 177.307 175.900 0.469 0.000 1.076 214 Y CA -0.132 58.138 58.100 0.283 0.000 1.299 214 Y CB 1.164 39.610 38.460 -0.024 0.000 1.197 214 Y HN 0.726 nan 8.280 nan 0.000 0.517 215 T N 0.385 115.407 114.554 0.780 0.000 2.907 215 T HA 0.437 4.787 4.350 0.000 0.000 0.292 215 T C 0.873 175.977 174.700 0.674 0.000 1.043 215 T CA -1.219 61.301 62.100 0.702 0.000 1.003 215 T CB 1.894 70.998 68.868 0.393 0.000 1.084 215 T HN 0.470 nan 8.240 nan 0.000 0.483 216 R N 0.774 121.456 120.500 0.304 0.000 2.096 216 R HA 0.050 4.390 4.340 0.000 0.000 0.235 216 R C 1.367 177.805 176.300 0.229 0.000 1.127 216 R CA 0.625 56.739 56.100 0.024 0.000 0.968 216 R CB -0.884 29.323 30.300 -0.155 0.000 0.861 216 R HN 0.683 nan 8.270 nan 0.000 0.440 217 S N 0.257 116.069 115.700 0.187 0.000 2.592 217 S HA 0.078 4.548 4.470 0.000 0.000 0.271 217 S C 1.187 175.731 174.600 -0.093 0.000 1.326 217 S CA -0.139 58.099 58.200 0.064 0.000 1.024 217 S CB 1.069 64.291 63.200 0.036 0.000 0.921 217 S HN 0.372 nan 8.310 nan 0.000 0.527 218 S N 2.583 117.973 115.700 -0.517 0.000 2.593 218 S HA 0.191 4.661 4.470 0.000 0.000 0.217 218 S C 0.341 174.728 174.600 -0.356 0.000 0.966 218 S CA -0.289 57.324 58.200 -0.978 0.000 0.914 218 S CB -0.061 62.527 63.200 -1.020 0.000 0.776 218 S HN 0.412 nan 8.310 nan 0.000 0.523 219 V N 1.748 121.557 119.914 -0.176 0.000 2.715 219 V HA 0.495 4.615 4.120 0.000 0.000 0.310 219 V C -0.551 175.532 176.094 -0.018 0.000 1.054 219 V CA -1.187 61.066 62.300 -0.077 0.000 0.928 219 V CB 1.876 33.659 31.823 -0.067 0.000 1.007 219 V HN 0.451 nan 8.190 nan 0.000 0.437 220 L N 7.910 129.133 121.223 0.000 0.000 2.433 220 L HA 0.421 4.762 4.340 0.000 0.000 0.275 220 L C -2.200 174.665 176.870 -0.007 0.000 1.128 220 L CA -0.898 53.950 54.840 0.013 0.000 0.875 220 L CB 0.507 42.584 42.059 0.030 0.000 1.171 220 L HN 0.453 nan 8.230 nan 0.000 0.463 221 P HA 0.183 nan 4.420 nan 0.000 0.271 221 P C 0.095 177.364 177.300 -0.051 0.000 1.220 221 P CA -0.072 63.012 63.100 -0.026 0.000 0.768 221 P CB 0.637 32.330 31.700 -0.012 0.000 0.848 222 N N 2.215 120.893 118.700 -0.037 0.000 2.205 222 N HA -0.185 4.555 4.740 0.000 0.000 0.186 222 N C 1.422 176.893 175.510 -0.064 0.000 1.015 222 N CA 1.789 54.813 53.050 -0.043 0.000 0.862 222 N CB -0.191 38.280 38.487 -0.027 0.000 0.986 222 N HN 0.341 nan 8.380 nan 0.000 0.429 223 S N -0.123 115.543 115.700 -0.055 0.000 2.474 223 S HA -0.117 4.353 4.470 0.000 0.000 0.235 223 S C 1.895 176.440 174.600 -0.093 0.000 0.997 223 S CA 0.879 59.047 58.200 -0.053 0.000 0.949 223 S CB -0.818 62.369 63.200 -0.021 0.000 0.766 223 S HN 0.615 nan 8.310 nan 0.000 0.517 224 I N -0.699 119.770 120.570 -0.168 0.000 3.728 224 I HA 0.264 4.434 4.170 0.000 0.000 0.307 224 I C 2.120 177.984 176.117 -0.421 0.000 1.276 224 I CA -0.071 61.032 61.300 -0.328 0.000 1.285 224 I CB -0.351 37.311 38.000 -0.563 0.000 1.038 224 I HN 0.241 nan 8.210 nan 0.000 0.445 225 I N 3.359 123.744 120.570 -0.308 0.000 2.264 225 I HA -0.072 4.098 4.170 0.000 0.000 0.248 225 I C -0.666 175.269 176.117 -0.304 0.000 1.111 225 I CA 1.887 62.983 61.300 -0.339 0.000 1.382 225 I CB -1.894 36.020 38.000 -0.145 0.000 1.060 225 I HN 0.171 nan 8.210 nan 0.000 0.418 226 P HA -0.087 nan 4.420 nan 0.000 0.219 226 P C 1.533 178.737 177.300 -0.160 0.000 1.150 226 P CA 1.251 64.267 63.100 -0.140 0.000 0.814 226 P CB -0.052 31.597 31.700 -0.085 0.000 0.787 227 E N -0.658 119.430 120.200 -0.187 0.000 2.106 227 E HA -0.100 4.250 4.350 0.000 0.000 0.192 227 E C 1.888 178.363 176.600 -0.208 0.000 0.984 227 E CA 0.893 57.210 56.400 -0.137 0.000 0.806 227 E CB -0.930 28.737 29.700 -0.055 0.000 0.750 227 E HN 0.163 nan 8.360 nan 0.000 0.458 228 L N 1.136 122.062 121.223 -0.494 0.000 2.109 228 L HA -0.087 4.253 4.340 0.000 0.000 0.207 228 L C 2.090 178.688 176.870 -0.454 0.000 1.086 228 L CA 1.372 55.785 54.840 -0.712 0.000 0.760 228 L CB -0.942 40.103 42.059 -1.689 0.000 0.910 228 L HN 0.135 nan 8.230 nan 0.000 0.437 229 E N -0.492 119.495 120.200 -0.355 0.000 2.051 229 E HA -0.260 4.091 4.350 0.000 0.000 0.192 229 E C 2.188 178.756 176.600 -0.053 0.000 0.991 229 E CA 1.281 57.609 56.400 -0.120 0.000 0.799 229 E CB -0.042 29.615 29.700 -0.073 0.000 0.748 229 E HN 0.325 nan 8.360 nan 0.000 0.449 230 K N 0.524 120.887 120.400 -0.063 0.000 2.057 230 K HA -0.142 4.178 4.320 0.000 0.000 0.207 230 K C 2.131 178.721 176.600 -0.017 0.000 1.049 230 K CA 1.158 57.426 56.287 -0.032 0.000 0.931 230 K CB -0.101 32.380 32.500 -0.031 0.000 0.714 230 K HN 0.083 nan 8.250 nan 0.000 0.440 231 A N 1.110 123.936 122.820 0.010 0.000 1.902 231 A HA -0.104 4.216 4.320 0.000 0.000 0.217 231 A C 2.322 179.897 177.584 -0.014 0.000 1.181 231 A CA 1.903 53.948 52.037 0.014 0.000 0.623 231 A CB -0.740 18.353 19.000 0.154 0.000 0.818 231 A HN 0.486 nan 8.150 nan 0.000 0.443 232 A N -0.193 122.691 122.820 0.108 0.000 1.902 232 A HA -0.133 4.187 4.320 0.000 0.000 0.217 232 A C 2.046 179.660 177.584 0.050 0.000 1.181 232 A CA 1.713 53.832 52.037 0.137 0.000 0.623 232 A CB -0.351 18.774 19.000 0.208 0.000 0.818 232 A HN 0.370 nan 8.150 nan 0.000 0.443 233 K N 0.697 121.111 120.400 0.024 0.000 2.147 233 K HA -0.120 4.200 4.320 0.000 0.000 0.205 233 K C 2.218 178.795 176.600 -0.039 0.000 1.049 233 K CA 1.567 57.853 56.287 -0.001 0.000 0.936 233 K CB -0.714 31.784 32.500 -0.005 0.000 0.722 233 K HN 0.661 nan 8.250 nan 0.000 0.446 234 S N 1.126 116.788 115.700 -0.064 0.000 2.515 234 S HA -0.050 4.420 4.470 0.000 0.000 0.231 234 S C 1.589 176.104 174.600 -0.142 0.000 0.987 234 S CA 0.420 58.564 58.200 -0.092 0.000 0.936 234 S CB -0.534 62.610 63.200 -0.094 0.000 0.766 234 S HN 0.432 nan 8.310 nan 0.000 0.528 235 I N -3.151 117.315 120.570 -0.173 0.000 3.762 235 I HA 0.621 4.791 4.170 0.000 0.000 0.333 235 I C 0.901 176.934 176.117 -0.139 0.000 1.566 235 I CA -0.301 60.857 61.300 -0.237 0.000 1.129 235 I CB -0.107 37.607 38.000 -0.476 0.000 1.218 235 I HN 0.192 nan 8.210 nan 0.000 0.456 236 G N 2.130 110.887 108.800 -0.072 0.000 2.273 236 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 236 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 236 G C -0.050 174.855 174.900 0.008 0.000 1.047 236 G CA -0.129 44.953 45.100 -0.030 0.000 0.869 236 G HN 0.508 nan 8.290 nan 0.000 0.502 237 R N -0.247 120.284 120.500 0.051 0.000 2.854 237 R HA 0.545 4.885 4.340 0.000 0.000 0.271 237 R C -1.319 175.081 176.300 0.167 0.000 0.994 237 R CA -0.939 55.243 56.100 0.137 0.000 0.945 237 R CB 1.605 32.057 30.300 0.253 0.000 1.194 237 R HN 0.264 nan 8.270 nan 0.000 0.476 238 D N 1.194 121.711 120.400 0.194 0.000 2.308 238 D HA 0.114 4.754 4.640 0.000 0.000 0.242 238 D C 0.412 176.840 176.300 0.213 0.000 1.059 238 D CA -0.409 53.688 54.000 0.162 0.000 0.830 238 D CB 1.169 42.024 40.800 0.091 0.000 1.161 238 D HN 0.279 nan 8.370 nan 0.000 0.494 239 F N 3.121 123.030 119.950 -0.070 0.000 2.250 239 F HA -0.212 4.316 4.527 0.001 0.000 0.301 239 F C 2.370 178.107 175.800 -0.106 0.000 1.077 239 F CA 1.649 59.452 58.000 -0.329 0.000 1.348 239 F CB -0.199 38.548 39.000 -0.421 0.000 1.040 239 F HN 0.372 nan 8.300 nan 0.000 0.509 240 S N -2.129 113.531 115.700 -0.067 0.000 2.500 240 S HA -0.132 4.338 4.470 0.000 0.000 0.239 240 S C 1.661 176.207 174.600 -0.089 0.000 0.989 240 S CA 1.384 59.514 58.200 -0.117 0.000 0.951 240 S CB -0.957 62.224 63.200 -0.033 0.000 0.759 240 S HN 0.385 nan 8.310 nan 0.000 0.523 241 T N 1.088 115.661 114.554 0.032 0.000 3.057 241 T HA 0.324 4.675 4.350 0.000 0.000 0.254 241 T C 0.265 174.988 174.700 0.039 0.000 1.094 241 T CA -0.214 61.914 62.100 0.046 0.000 1.088 241 T CB -0.278 68.637 68.868 0.079 0.000 0.934 241 T HN 0.414 nan 8.240 nan 0.000 0.497 242 F N 1.283 121.045 119.950 -0.313 0.000 2.496 242 F HA 0.273 4.800 4.527 0.000 0.000 0.344 242 F C 0.774 176.395 175.800 -0.298 0.000 1.155 242 F CA -0.719 57.093 58.000 -0.314 0.000 1.302 242 F CB 0.448 39.146 39.000 -0.503 0.000 1.159 242 F HN -0.057 nan 8.300 nan 0.000 0.595 243 I N 3.380 123.918 120.570 -0.055 0.000 2.315 243 I HA 0.216 4.386 4.170 0.000 0.000 0.291 243 I C -0.108 175.980 176.117 -0.049 0.000 1.006 243 I CA -0.784 60.470 61.300 -0.077 0.000 1.265 243 I CB 1.228 39.166 38.000 -0.102 0.000 1.387 243 I HN 0.563 nan 8.210 nan 0.000 0.475 244 R N 3.929 124.394 120.500 -0.059 0.000 2.347 244 R HA 0.319 4.659 4.340 0.000 0.000 0.304 244 R C -0.008 176.283 176.300 -0.014 0.000 1.072 244 R CA -0.473 55.608 56.100 -0.031 0.000 0.980 244 R CB 0.171 30.447 30.300 -0.039 0.000 0.986 244 R HN 0.636 nan 8.270 nan 0.000 0.448 245 T N -1.316 113.246 114.554 0.013 0.000 2.881 245 T HA 0.139 4.489 4.350 0.000 0.000 0.278 245 T C -0.299 174.417 174.700 0.026 0.000 0.982 245 T CA -0.924 61.190 62.100 0.024 0.000 0.989 245 T CB 1.559 70.462 68.868 0.059 0.000 1.058 245 T HN 0.597 nan 8.240 nan 0.000 0.529 246 D N 0.447 120.866 120.400 0.031 0.000 2.392 246 D HA 0.255 4.895 4.640 0.000 0.000 0.228 246 D C -0.264 176.058 176.300 0.036 0.000 1.074 246 D CA -0.700 53.312 54.000 0.020 0.000 0.838 246 D CB 0.202 41.008 40.800 0.011 0.000 1.067 246 D HN 0.448 nan 8.370 nan 0.000 0.511 247 N N 2.754 121.467 118.700 0.021 0.000 2.389 247 N HA 0.037 4.777 4.740 0.000 0.000 0.260 247 N C 0.756 176.274 175.510 0.013 0.000 1.191 247 N CA -0.034 53.044 53.050 0.045 0.000 0.885 247 N CB 0.883 39.389 38.487 0.032 0.000 1.162 247 N HN 0.388 nan 8.380 nan 0.000 0.512 248 T N -0.250 114.305 114.554 0.002 0.000 2.720 248 T HA -0.159 4.191 4.350 0.000 0.000 0.268 248 T C 1.070 175.782 174.700 0.020 0.000 1.037 248 T CA 0.853 62.956 62.100 0.004 0.000 1.144 248 T CB -0.237 68.633 68.868 0.005 0.000 0.864 248 T HN 0.498 nan 8.240 nan 0.000 0.444 249 C N 1.545 120.847 119.300 0.004 0.000 4.365 249 C HA -0.018 4.442 4.460 0.000 0.000 0.299 249 C C 1.127 176.127 174.990 0.017 0.000 1.409 249 C CA -0.218 58.798 59.018 -0.002 0.000 2.007 249 C CB -2.485 25.300 27.740 0.075 0.000 1.264 249 C HN 0.796 nan 8.230 nan 0.000 0.777 250 G N 0.255 109.071 108.800 0.025 0.000 2.530 250 G HA2 0.691 4.651 3.960 0.000 0.000 0.316 250 G HA3 0.691 4.651 3.960 0.000 0.000 0.316 250 G C -1.147 173.830 174.900 0.129 0.000 1.298 250 G CA -0.530 44.612 45.100 0.070 0.000 0.948 250 G HN 0.342 nan 8.290 nan 0.000 0.486 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.224 63.100 0.207 0.000 0.800 251 P CB 0.000 31.770 31.700 0.116 0.000 0.726