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 2pka_1_B DATA FIRST_RESID 95 DATA SEQUENCE DGKDYSHDLM LLRLQSPAKI TDAVKVLELP TXQEPEXLGS TcEASGWGSI DATA SEQUENCE EPPDFEFPDE IQCVQLTLLQ NTFcADAHPD KVTESMLcAY LPGKDTcMGD DATA SEQUENCE SGGPLIcNGX XXXMWQGITS WGHTPcSANK PSIYTKLIFY LDWIDDTITE DATA SEQUENCE NP 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 95 D HA 0.000 nan 4.640 nan 0.000 0.175 95 D C 0.000 176.284 176.300 -0.027 0.000 2.045 95 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 95 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 96 G N 3.176 111.949 108.800 -0.045 0.000 3.284 96 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.665 96 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.665 96 G C 0.100 174.954 174.900 -0.077 0.000 0.894 96 G CA 0.739 45.804 45.100 -0.059 0.000 0.838 96 G HN 0.839 nan 8.290 nan 0.000 0.501 97 K N -0.481 119.850 120.400 -0.115 0.000 3.490 97 K HA -0.236 4.084 4.320 -0.000 0.000 0.273 97 K C -0.337 176.170 176.600 -0.155 0.000 0.916 97 K CA 1.878 58.076 56.287 -0.149 0.000 0.718 97 K CB -1.681 30.753 32.500 -0.109 0.000 1.477 97 K HN 1.332 nan 8.250 nan 0.000 0.452 98 D N -0.165 120.128 120.400 -0.179 0.000 2.646 98 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 98 D C -0.535 175.619 176.300 -0.244 0.000 1.099 98 D CA -0.967 52.942 54.000 -0.150 0.000 0.849 98 D CB 0.537 41.297 40.800 -0.067 0.000 1.448 98 D HN 0.173 nan 8.370 nan 0.000 0.489 99 Y N 0.844 120.942 120.300 -0.338 0.000 2.627 99 Y HA 0.209 4.759 4.550 -0.000 0.000 0.339 99 Y C 0.521 176.355 175.900 -0.109 0.000 1.137 99 Y CA -0.296 57.652 58.100 -0.254 0.000 1.361 99 Y CB -0.276 37.959 38.460 -0.374 0.000 1.180 99 Y HN 0.240 nan 8.280 nan 0.000 0.512 100 S N 0.451 116.083 115.700 -0.114 0.000 2.572 100 S HA -0.011 4.459 4.470 -0.000 0.000 0.279 100 S C 0.180 174.579 174.600 -0.336 0.000 1.341 100 S CA -0.115 57.891 58.200 -0.323 0.000 1.043 100 S CB 0.085 62.942 63.200 -0.572 0.000 0.887 100 S HN 0.583 nan 8.310 nan 0.000 0.516 101 H N -0.755 118.301 119.070 -0.024 0.000 2.992 101 H HA -0.141 4.415 4.556 -0.000 0.000 0.266 101 H C -0.269 174.898 175.328 -0.268 0.000 1.200 101 H CA 0.780 56.714 56.048 -0.191 0.000 1.135 101 H CB -1.798 27.874 29.762 -0.151 0.000 1.282 101 H HN 0.632 nan 8.280 nan 0.000 0.351 102 D N 0.924 121.274 120.400 -0.083 0.000 2.498 102 D HA 0.389 5.029 4.640 -0.000 0.000 0.229 102 D C -0.270 175.994 176.300 -0.060 0.000 1.188 102 D CA -0.135 53.848 54.000 -0.029 0.000 1.028 102 D CB -0.328 40.540 40.800 0.113 0.000 1.087 102 D HN 0.220 nan 8.370 nan 0.000 0.510 103 L N 3.310 124.457 121.223 -0.126 0.000 2.526 103 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 103 L C -1.588 175.271 176.870 -0.019 0.000 0.943 103 L CA -0.492 54.285 54.840 -0.105 0.000 0.859 103 L CB 1.851 43.691 42.059 -0.365 0.000 1.313 103 L HN 0.325 nan 8.230 nan 0.000 0.406 104 M N 4.694 124.373 119.600 0.131 0.000 2.371 104 M HA 0.571 5.051 4.480 -0.000 0.000 0.287 104 M C -1.994 174.459 176.300 0.254 0.000 1.149 104 M CA -0.481 54.948 55.300 0.215 0.000 0.929 104 M CB 1.944 34.621 32.600 0.127 0.000 1.683 104 M HN 0.533 nan 8.290 nan 0.000 0.470 105 L N 4.308 125.699 121.223 0.279 0.000 2.307 105 L HA 0.532 4.872 4.340 -0.000 0.000 0.282 105 L C -1.274 175.658 176.870 0.103 0.000 1.051 105 L CA -0.837 54.093 54.840 0.149 0.000 0.804 105 L CB 1.526 43.611 42.059 0.043 0.000 1.197 105 L HN 0.568 nan 8.230 nan 0.000 0.431 106 L N 4.221 125.492 121.223 0.080 0.000 2.343 106 L HA 0.425 4.764 4.340 -0.000 0.000 0.278 106 L C -0.171 176.723 176.870 0.040 0.000 0.996 106 L CA -0.123 54.752 54.840 0.059 0.000 0.831 106 L CB 1.462 43.558 42.059 0.061 0.000 1.232 106 L HN 0.457 nan 8.230 nan 0.000 0.413 107 R N 4.170 124.687 120.500 0.028 0.000 2.207 107 R HA 0.553 4.893 4.340 -0.000 0.000 0.334 107 R C -0.870 175.439 176.300 0.015 0.000 1.013 107 R CA -0.521 55.589 56.100 0.017 0.000 0.858 107 R CB 0.515 30.820 30.300 0.008 0.000 1.094 107 R HN 0.590 nan 8.270 nan 0.000 0.457 108 L N 4.097 125.329 121.223 0.014 0.000 2.426 108 L HA 0.049 4.389 4.340 -0.000 0.000 0.271 108 L C 1.816 178.690 176.870 0.007 0.000 1.169 108 L CA 0.083 54.930 54.840 0.012 0.000 0.836 108 L CB 1.143 43.210 42.059 0.012 0.000 1.112 108 L HN 0.776 nan 8.230 nan 0.000 0.465 109 Q N 1.788 121.592 119.800 0.006 0.000 2.197 109 Q HA -0.157 4.183 4.340 -0.000 0.000 0.207 109 Q C 0.155 176.156 176.000 0.002 0.000 0.984 109 Q CA 1.475 57.280 55.803 0.003 0.000 0.869 109 Q CB 0.305 29.044 28.738 0.002 0.000 0.906 109 Q HN 0.783 nan 8.270 nan 0.000 0.426 110 S N -0.752 114.950 115.700 0.003 0.000 2.547 110 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 110 S C -2.959 171.643 174.600 0.004 0.000 1.150 110 S CA -1.476 56.725 58.200 0.003 0.000 0.850 110 S CB 1.476 64.677 63.200 0.001 0.000 1.118 110 S HN 0.037 nan 8.310 nan 0.000 0.461 111 P HA 0.415 nan 4.420 nan 0.000 0.269 111 P C -0.265 177.039 177.300 0.005 0.000 1.209 111 P CA -0.127 62.976 63.100 0.005 0.000 0.776 111 P CB 0.097 31.799 31.700 0.005 0.000 0.876 112 A N 2.768 125.592 122.820 0.007 0.000 2.425 112 A HA 0.144 4.464 4.320 -0.000 0.000 0.249 112 A C 0.434 178.022 177.584 0.005 0.000 1.084 112 A CA -0.302 51.739 52.037 0.007 0.000 0.781 112 A CB -0.125 18.880 19.000 0.008 0.000 1.019 112 A HN 0.521 nan 8.150 nan 0.000 0.490 113 K N 3.220 123.623 120.400 0.005 0.000 2.250 113 K HA 0.220 4.540 4.320 -0.000 0.000 0.285 113 K C -0.517 176.086 176.600 0.004 0.000 1.097 113 K CA -0.482 55.807 56.287 0.004 0.000 0.913 113 K CB 0.066 32.569 32.500 0.003 0.000 1.179 113 K HN 0.583 nan 8.250 nan 0.000 0.462 114 I N 5.462 126.035 120.570 0.004 0.000 2.574 114 I HA -0.065 4.104 4.170 -0.000 0.000 0.291 114 I C 1.182 177.301 176.117 0.003 0.000 1.131 114 I CA 0.642 61.944 61.300 0.003 0.000 1.352 114 I CB -0.732 37.270 38.000 0.004 0.000 1.431 114 I HN 0.708 nan 8.210 nan 0.000 0.543 115 T N 1.738 116.293 114.554 0.003 0.000 2.735 115 T HA 0.337 4.687 4.350 -0.000 0.000 0.262 115 T C 0.830 175.531 174.700 0.001 0.000 0.955 115 T CA -0.593 61.508 62.100 0.003 0.000 1.022 115 T CB 1.633 70.504 68.868 0.004 0.000 1.455 115 T HN 0.490 nan 8.240 nan 0.000 0.583 116 D N 0.139 120.540 120.400 0.002 0.000 2.277 116 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 116 D C 1.948 178.248 176.300 -0.000 0.000 0.962 116 D CA 0.968 54.968 54.000 -0.000 0.000 0.865 116 D CB 0.003 40.803 40.800 0.001 0.000 0.939 116 D HN 0.631 nan 8.370 nan 0.000 0.510 117 A N 0.549 123.371 122.820 0.004 0.000 2.081 117 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 117 A C 1.010 178.598 177.584 0.007 0.000 1.158 117 A CA 0.313 52.355 52.037 0.008 0.000 0.724 117 A CB 0.645 19.654 19.000 0.015 0.000 0.826 117 A HN 0.050 nan 8.150 nan 0.000 0.463 118 V N 2.036 121.952 119.914 0.003 0.000 2.380 118 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 118 V C -0.869 175.222 176.094 -0.005 0.000 1.011 118 V CA -0.780 61.521 62.300 0.002 0.000 0.826 118 V CB 1.082 32.910 31.823 0.007 0.000 1.040 118 V HN 0.249 nan 8.190 nan 0.000 0.441 119 K N 2.200 122.592 120.400 -0.014 0.000 2.395 119 K HA 0.742 5.062 4.320 -0.000 0.000 0.245 119 K C -0.939 175.644 176.600 -0.029 0.000 1.017 119 K CA -0.877 55.400 56.287 -0.017 0.000 0.852 119 K CB 3.124 35.610 32.500 -0.023 0.000 1.311 119 K HN 0.241 nan 8.250 nan 0.000 0.452 120 V N 2.070 121.972 119.914 -0.020 0.000 2.439 120 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 120 V C 0.228 176.303 176.094 -0.033 0.000 1.039 120 V CA -0.824 61.464 62.300 -0.021 0.000 0.913 120 V CB 1.340 33.170 31.823 0.012 0.000 0.983 120 V HN 0.491 nan 8.190 nan 0.000 0.460 121 L N 4.704 125.877 121.223 -0.084 0.000 2.305 121 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 121 L C 0.512 177.461 176.870 0.131 0.000 1.085 121 L CA -0.272 54.520 54.840 -0.080 0.000 0.813 121 L CB 1.091 42.891 42.059 -0.432 0.000 1.157 121 L HN 0.703 nan 8.230 nan 0.000 0.436 122 E N 3.119 123.433 120.200 0.189 0.000 2.366 122 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 122 E C -0.690 176.164 176.600 0.423 0.000 1.051 122 E CA -0.876 55.674 56.400 0.250 0.000 0.884 122 E CB 1.190 30.981 29.700 0.151 0.000 1.006 122 E HN 0.282 nan 8.360 nan 0.000 0.417 123 L N 3.322 124.732 121.223 0.311 0.000 2.473 123 L HA 0.162 4.502 4.340 -0.000 0.000 0.268 123 L C -1.962 174.965 176.870 0.095 0.000 1.215 123 L CA -1.338 53.588 54.840 0.145 0.000 0.823 123 L CB -0.519 41.573 42.059 0.055 0.000 1.099 123 L HN 0.434 nan 8.230 nan 0.000 0.483 124 P HA 0.247 nan 4.420 nan 0.000 0.274 124 P C -0.719 176.597 177.300 0.026 0.000 1.237 124 P CA -0.426 62.690 63.100 0.027 0.000 0.793 124 P CB 0.541 32.232 31.700 -0.014 0.000 0.977 128 E N 3.018 123.229 120.200 0.019 0.000 2.360 128 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 128 E C -2.255 174.360 176.600 0.025 0.000 1.022 128 E CA -1.136 55.279 56.400 0.024 0.000 0.887 128 E CB 0.631 30.345 29.700 0.023 0.000 0.990 128 E HN 0.142 nan 8.360 nan 0.000 0.426 129 P HA 0.132 nan 4.420 nan 0.000 0.274 129 P C -0.775 176.539 177.300 0.024 0.000 1.231 129 P CA -0.131 62.984 63.100 0.025 0.000 0.790 129 P CB 0.770 32.486 31.700 0.026 0.000 0.951 133 G N 1.236 110.051 108.800 0.025 0.000 2.213 133 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 133 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 133 G C 0.289 175.191 174.900 0.003 0.000 0.992 133 G CA 0.170 45.278 45.100 0.014 0.000 0.632 133 G HN 0.503 nan 8.290 nan 0.000 0.511 134 S N 1.172 116.873 115.700 0.001 0.000 2.568 134 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 134 S C 0.657 175.245 174.600 -0.020 0.000 1.338 134 S CA 0.635 58.831 58.200 -0.007 0.000 1.045 134 S CB 1.056 64.253 63.200 -0.005 0.000 0.873 134 S HN 0.417 nan 8.310 nan 0.000 0.516 135 T N 3.278 117.818 114.554 -0.024 0.000 2.761 135 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 135 T C 0.074 174.747 174.700 -0.044 0.000 0.934 135 T CA -0.293 61.783 62.100 -0.039 0.000 1.091 135 T CB -0.294 68.550 68.868 -0.041 0.000 0.896 135 T HN 0.621 nan 8.240 nan 0.000 0.515 136 c N 3.192 121.754 118.600 -0.064 0.000 2.470 136 c HA 0.680 5.250 4.570 -0.000 0.000 0.341 136 c C 0.443 174.480 174.090 -0.088 0.000 1.190 136 c CA -0.984 55.298 56.329 -0.078 0.000 1.904 136 c CB 1.141 43.576 42.510 -0.125 0.000 2.354 136 c HN 0.903 nan 8.230 nan 0.000 0.509 137 E N 0.769 120.921 120.200 -0.080 0.000 2.222 137 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 137 E C -1.164 175.384 176.600 -0.088 0.000 0.884 137 E CA -0.315 56.035 56.400 -0.083 0.000 0.764 137 E CB 1.709 31.367 29.700 -0.069 0.000 1.169 137 E HN 0.856 nan 8.360 nan 0.000 0.413 138 A N 2.516 125.287 122.820 -0.083 0.000 2.350 138 A HA 0.676 4.996 4.320 -0.000 0.000 0.324 138 A C -0.809 176.743 177.584 -0.055 0.000 1.118 138 A CA -0.494 51.513 52.037 -0.050 0.000 0.783 138 A CB 1.463 20.458 19.000 -0.009 0.000 1.236 138 A HN 0.631 nan 8.150 nan 0.000 0.457 139 S N 0.430 116.093 115.700 -0.062 0.000 2.569 139 S HA 0.973 5.443 4.470 -0.000 0.000 0.280 139 S C -0.192 174.320 174.600 -0.145 0.000 1.111 139 S CA -0.140 57.981 58.200 -0.132 0.000 0.887 139 S CB 1.715 64.806 63.200 -0.183 0.000 1.095 139 S HN 2.447 nan 8.310 nan 0.000 0.476 140 G N 0.085 108.737 108.800 -0.247 0.000 2.313 140 G HA2 0.378 4.338 3.960 -0.000 0.000 0.296 140 G HA3 0.378 4.338 3.960 -0.000 0.000 0.296 140 G C -1.478 173.301 174.900 -0.203 0.000 1.356 140 G CA -0.783 44.191 45.100 -0.209 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.552 141 W N 1.222 122.573 121.300 0.085 0.000 2.862 141 W HA 0.428 5.088 4.660 -0.000 0.000 0.426 141 W C 0.938 177.579 176.519 0.203 0.000 0.950 141 W CA -0.195 57.221 57.345 0.118 0.000 2.150 141 W CB 0.973 30.500 29.460 0.111 0.000 1.161 141 W HN 0.807 nan 8.180 nan 0.000 0.696 142 G N 1.189 110.180 108.800 0.318 0.000 2.588 142 G HA2 0.236 4.196 3.960 -0.000 0.000 0.281 142 G HA3 0.236 4.196 3.960 -0.000 0.000 0.281 142 G C 0.213 175.097 174.900 -0.028 0.000 1.236 142 G CA -0.327 44.928 45.100 0.258 0.000 0.969 142 G HN -0.006 nan 8.290 nan 0.000 0.504 143 S N -1.109 114.391 115.700 -0.333 0.000 2.562 143 S HA 0.134 4.604 4.470 -0.000 0.000 0.281 143 S C 1.204 175.693 174.600 -0.184 0.000 1.333 143 S CA -0.048 57.818 58.200 -0.557 0.000 1.052 143 S CB 0.982 63.842 63.200 -0.566 0.000 0.884 143 S HN 0.846 nan 8.310 nan 0.000 0.506 144 I N -2.343 118.132 120.570 -0.158 0.000 3.793 144 I HA 0.359 4.529 4.170 -0.000 0.000 0.315 144 I C -0.022 176.054 176.117 -0.069 0.000 1.275 144 I CA -0.183 61.074 61.300 -0.072 0.000 1.214 144 I CB -0.003 37.972 38.000 -0.041 0.000 1.018 144 I HN 0.376 nan 8.210 nan 0.000 0.439 145 E N 2.709 122.848 120.200 -0.101 0.000 2.166 145 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 145 E C -1.933 174.584 176.600 -0.140 0.000 0.941 145 E CA -1.975 54.356 56.400 -0.114 0.000 0.784 145 E CB 1.838 31.454 29.700 -0.140 0.000 1.115 145 E HN -0.025 nan 8.360 nan 0.000 0.399 146 P HA -0.033 nan 4.420 nan 0.000 0.197 146 P C -1.800 175.355 177.300 -0.240 0.000 1.076 146 P CA 1.153 64.188 63.100 -0.108 0.000 0.876 146 P CB -0.787 30.871 31.700 -0.071 0.000 0.705 147 P HA 0.223 nan 4.420 nan 0.000 0.257 147 P C -1.042 176.175 177.300 -0.138 0.000 1.737 147 P CA -0.347 62.667 63.100 -0.143 0.000 1.130 147 P CB -0.807 30.875 31.700 -0.031 0.000 1.572 148 D N 0.878 121.071 120.400 -0.344 0.000 6.725 148 D HA -0.184 4.456 4.640 -0.000 0.000 0.164 148 D C -0.379 175.662 176.300 -0.430 0.000 1.245 148 D CA 1.501 55.353 54.000 -0.246 0.000 0.790 148 D CB -0.718 39.995 40.800 -0.144 0.000 1.490 148 D HN 0.147 nan 8.370 nan 0.000 0.862 149 F N 1.514 121.462 119.950 -0.002 0.000 2.450 149 F HA 0.410 4.937 4.527 -0.000 0.000 0.332 149 F C 0.829 176.572 175.800 -0.095 0.000 1.093 149 F CA -0.730 57.220 58.000 -0.083 0.000 1.003 149 F CB 1.550 40.557 39.000 0.011 0.000 1.151 149 F HN 0.073 nan 8.300 nan 0.000 0.474 150 E N 2.910 123.037 120.200 -0.121 0.000 2.274 150 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 150 E C -1.839 174.625 176.600 -0.227 0.000 0.891 150 E CA -0.552 55.816 56.400 -0.054 0.000 0.784 150 E CB 1.176 30.874 29.700 -0.004 0.000 1.225 150 E HN 0.423 nan 8.360 nan 0.000 0.412 151 F N 4.732 124.747 119.950 0.109 0.000 2.410 151 F HA 0.388 4.915 4.527 -0.000 0.000 0.349 151 F C -1.643 174.221 175.800 0.106 0.000 1.117 151 F CA -1.673 56.394 58.000 0.111 0.000 1.104 151 F CB 0.850 39.905 39.000 0.092 0.000 1.122 151 F HN 0.294 nan 8.300 nan 0.000 0.483 152 P HA 0.175 nan 4.420 nan 0.000 0.274 152 P C -0.191 177.262 177.300 0.255 0.000 1.237 152 P CA -0.257 62.962 63.100 0.198 0.000 0.793 152 P CB 1.266 33.068 31.700 0.170 0.000 0.977 153 D N -0.587 119.931 120.400 0.196 0.000 2.120 153 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 153 D C 0.633 177.115 176.300 0.302 0.000 0.972 153 D CA 1.305 55.418 54.000 0.188 0.000 0.837 153 D CB 0.125 40.995 40.800 0.117 0.000 0.989 153 D HN 0.559 nan 8.370 nan 0.000 0.469 154 E N 1.028 121.380 120.200 0.254 0.000 2.204 154 E HA 0.187 4.537 4.350 -0.000 0.000 0.276 154 E C -0.023 176.656 176.600 0.133 0.000 0.974 154 E CA -0.719 55.821 56.400 0.233 0.000 0.815 154 E CB 2.068 31.837 29.700 0.115 0.000 1.119 154 E HN 0.106 nan 8.360 nan 0.000 0.393 155 I N 1.606 122.155 120.570 -0.034 0.000 2.648 155 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 155 I C -0.309 175.636 176.117 -0.286 0.000 1.153 155 I CA 0.037 61.013 61.300 -0.541 0.000 1.426 155 I CB 0.609 38.042 38.000 -0.945 0.000 1.381 155 I HN 0.485 nan 8.210 nan 0.000 0.571 156 Q N 5.897 125.534 119.800 -0.272 0.000 2.245 156 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 156 Q C -1.551 174.356 176.000 -0.156 0.000 0.942 156 Q CA -0.187 55.527 55.803 -0.149 0.000 0.896 156 Q CB 1.695 30.380 28.738 -0.089 0.000 1.272 156 Q HN 0.736 nan 8.270 nan 0.000 0.442 157 C N 1.882 121.114 119.300 -0.114 0.000 2.626 157 C HA 0.867 5.327 4.460 -0.000 0.000 0.310 157 C C -1.049 173.893 174.990 -0.081 0.000 1.191 157 C CA -0.737 58.219 59.018 -0.104 0.000 1.517 157 C CB 1.586 29.264 27.740 -0.103 0.000 2.102 157 C HN 0.652 nan 8.230 nan 0.000 0.479 158 V N 4.510 124.378 119.914 -0.076 0.000 2.888 158 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 158 V C -1.127 174.915 176.094 -0.086 0.000 1.114 158 V CA -0.293 61.961 62.300 -0.076 0.000 0.940 158 V CB 2.244 34.033 31.823 -0.055 0.000 1.021 158 V HN 0.990 nan 8.190 nan 0.000 0.426 159 Q N 5.802 125.538 119.800 -0.107 0.000 2.230 159 Q HA 0.808 5.148 4.340 -0.000 0.000 0.253 159 Q C -1.476 174.449 176.000 -0.125 0.000 0.919 159 Q CA -0.667 55.069 55.803 -0.111 0.000 0.908 159 Q CB 2.271 30.945 28.738 -0.106 0.000 1.245 159 Q HN 0.658 nan 8.270 nan 0.000 0.437 160 L N 0.712 121.876 121.223 -0.099 0.000 2.322 160 L HA 0.640 4.980 4.340 -0.000 0.000 0.252 160 L C -0.460 176.373 176.870 -0.062 0.000 1.055 160 L CA -1.051 53.748 54.840 -0.069 0.000 0.849 160 L CB 2.665 44.685 42.059 -0.064 0.000 1.446 160 L HN 0.650 nan 8.230 nan 0.000 0.416 161 T N 1.410 115.944 114.554 -0.033 0.000 2.829 161 T HA 0.432 4.782 4.350 -0.000 0.000 0.280 161 T C -0.743 173.937 174.700 -0.032 0.000 0.999 161 T CA -0.388 61.694 62.100 -0.030 0.000 0.983 161 T CB 1.659 70.518 68.868 -0.015 0.000 0.968 161 T HN 0.237 nan 8.240 nan 0.000 0.446 162 L N 5.031 126.238 121.223 -0.025 0.000 2.433 162 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 162 L C -0.716 176.168 176.870 0.023 0.000 1.120 162 L CA 0.337 55.174 54.840 -0.006 0.000 0.879 162 L CB -0.748 41.310 42.059 -0.003 0.000 1.232 162 L HN 0.535 nan 8.230 nan 0.000 0.454 163 L N 3.538 124.785 121.223 0.041 0.000 2.376 163 L HA 0.448 4.788 4.340 -0.000 0.000 0.267 163 L C 0.262 177.239 176.870 0.179 0.000 1.035 163 L CA -0.986 53.913 54.840 0.098 0.000 0.800 163 L CB 0.907 42.990 42.059 0.040 0.000 1.290 163 L HN 0.492 nan 8.230 nan 0.000 0.462 164 Q N 0.551 120.532 119.800 0.302 0.000 2.313 164 Q HA 0.088 4.428 4.340 -0.000 0.000 0.266 164 Q C 0.308 176.383 176.000 0.126 0.000 0.989 164 Q CA -0.150 55.754 55.803 0.169 0.000 0.890 164 Q CB 0.392 29.174 28.738 0.074 0.000 1.200 164 Q HN 0.491 nan 8.270 nan 0.000 0.396 165 N N 1.177 119.908 118.700 0.052 0.000 2.247 165 N HA -0.210 4.530 4.740 -0.000 0.000 0.189 165 N C 1.288 176.788 175.510 -0.016 0.000 1.009 165 N CA 1.746 54.811 53.050 0.026 0.000 0.872 165 N CB -0.006 38.491 38.487 0.017 0.000 0.980 165 N HN 0.695 nan 8.380 nan 0.000 0.436 166 T N -1.157 113.346 114.554 -0.086 0.000 2.833 166 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 166 T C 1.566 176.158 174.700 -0.181 0.000 1.054 166 T CA 0.846 62.846 62.100 -0.167 0.000 1.135 166 T CB -0.579 68.117 68.868 -0.287 0.000 0.869 166 T HN 0.102 nan 8.240 nan 0.000 0.466 167 F N 0.936 120.839 119.950 -0.078 0.000 2.293 167 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 167 F C 2.751 178.434 175.800 -0.195 0.000 1.086 167 F CA -0.217 57.714 58.000 -0.114 0.000 1.375 167 F CB -0.798 38.142 39.000 -0.100 0.000 1.045 167 F HN 0.272 nan 8.300 nan 0.000 0.516 168 c N -0.848 117.734 118.600 -0.029 0.000 2.507 168 c HA 0.154 4.724 4.570 -0.000 0.000 0.280 168 c C 3.071 177.041 174.090 -0.200 0.000 1.345 168 c CA 0.691 56.864 56.329 -0.261 0.000 1.736 168 c CB -1.289 41.109 42.510 -0.186 0.000 2.060 168 c HN 0.478 nan 8.230 nan 0.000 0.498 169 A N 0.464 123.248 122.820 -0.060 0.000 1.940 169 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 169 A C 1.838 179.427 177.584 0.009 0.000 1.176 169 A CA 2.465 54.508 52.037 0.010 0.000 0.631 169 A CB -0.551 18.449 19.000 -0.000 0.000 0.814 169 A HN 0.574 nan 8.150 nan 0.000 0.446 170 D N -0.549 119.826 120.400 -0.041 0.000 2.120 170 D HA 0.092 4.732 4.640 -0.000 0.000 0.202 170 D C 2.104 178.389 176.300 -0.025 0.000 0.972 170 D CA 1.335 55.318 54.000 -0.028 0.000 0.837 170 D CB -0.255 40.520 40.800 -0.041 0.000 0.989 170 D HN 0.292 nan 8.370 nan 0.000 0.469 171 A N -0.340 122.414 122.820 -0.110 0.000 2.019 171 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 171 A C 0.307 177.951 177.584 0.100 0.000 1.164 171 A CA 1.035 52.988 52.037 -0.140 0.000 0.644 171 A CB -0.425 18.329 19.000 -0.410 0.000 0.805 171 A HN 0.261 nan 8.150 nan 0.000 0.449 172 H N -1.226 117.865 119.070 0.035 0.000 2.587 172 H HA 0.351 4.907 4.556 -0.000 0.000 0.325 172 H C -2.017 173.402 175.328 0.152 0.000 1.012 172 H CA -2.679 53.446 56.048 0.129 0.000 1.213 172 H CB 0.935 30.811 29.762 0.191 0.000 1.431 172 H HN 0.067 nan 8.280 nan 0.000 0.492 173 P HA -0.116 nan 4.420 nan 0.000 0.229 173 P C -0.043 177.347 177.300 0.151 0.000 1.150 173 P CA 1.056 64.255 63.100 0.165 0.000 0.765 173 P CB 0.683 32.456 31.700 0.122 0.000 0.783 174 D N -0.425 120.114 120.400 0.231 0.000 2.569 174 D HA 0.212 4.852 4.640 -0.000 0.000 0.266 174 D C 0.256 176.699 176.300 0.238 0.000 1.164 174 D CA -0.643 53.448 54.000 0.151 0.000 1.071 174 D CB 1.305 42.045 40.800 -0.100 0.000 1.183 174 D HN -0.095 nan 8.370 nan 0.000 0.613 175 K N 0.406 120.903 120.400 0.162 0.000 2.249 175 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 175 K C -0.831 175.947 176.600 0.296 0.000 1.033 175 K CA -0.412 55.977 56.287 0.170 0.000 0.946 175 K CB 1.322 33.866 32.500 0.074 0.000 1.005 175 K HN 0.089 nan 8.250 nan 0.000 0.469 176 V N 3.295 123.340 119.914 0.218 0.000 2.376 176 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 176 V C 0.300 176.443 176.094 0.082 0.000 1.015 176 V CA -0.759 61.649 62.300 0.179 0.000 0.834 176 V CB 1.197 33.100 31.823 0.133 0.000 1.001 176 V HN 0.972 nan 8.190 nan 0.000 0.428 177 T N 0.460 115.042 114.554 0.047 0.000 2.922 177 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 177 T C 1.099 175.773 174.700 -0.043 0.000 1.005 177 T CA -0.209 61.883 62.100 -0.012 0.000 0.982 177 T CB 1.685 70.513 68.868 -0.067 0.000 1.158 177 T HN 0.617 nan 8.240 nan 0.000 0.566 178 E N 0.792 120.959 120.200 -0.055 0.000 2.265 178 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 178 E C 1.601 178.083 176.600 -0.197 0.000 0.996 178 E CA 1.535 57.911 56.400 -0.039 0.000 0.832 178 E CB -0.715 29.034 29.700 0.081 0.000 0.756 178 E HN 0.682 nan 8.360 nan 0.000 0.491 179 S N -0.355 115.070 115.700 -0.459 0.000 2.634 179 S HA 0.268 4.738 4.470 -0.000 0.000 0.221 179 S C 0.826 175.274 174.600 -0.253 0.000 0.952 179 S CA -0.513 57.199 58.200 -0.812 0.000 0.930 179 S CB -0.375 62.058 63.200 -1.277 0.000 0.780 179 S HN 0.103 nan 8.310 nan 0.000 0.498 180 M N 1.404 120.936 119.600 -0.113 0.000 2.705 180 M HA 0.639 5.119 4.480 -0.000 0.000 0.311 180 M C -1.215 175.109 176.300 0.040 0.000 1.214 180 M CA -1.174 54.129 55.300 0.006 0.000 0.920 180 M CB 1.867 34.488 32.600 0.036 0.000 1.687 180 M HN 0.240 nan 8.290 nan 0.000 0.481 181 L N -0.373 120.903 121.223 0.088 0.000 2.388 181 L HA 0.782 5.122 4.340 -0.000 0.000 0.264 181 L C -1.197 175.764 176.870 0.152 0.000 0.998 181 L CA -0.718 54.188 54.840 0.109 0.000 0.817 181 L CB 1.555 43.672 42.059 0.096 0.000 1.338 181 L HN 0.786 nan 8.230 nan 0.000 0.414 182 c N 2.886 121.556 118.600 0.116 0.000 2.293 182 c HA 0.959 5.529 4.570 -0.000 0.000 0.323 182 c C 0.121 174.279 174.090 0.114 0.000 1.240 182 c CA 0.299 56.691 56.329 0.104 0.000 1.497 182 c CB -0.487 42.061 42.510 0.064 0.000 2.171 182 c HN 1.219 nan 8.230 nan 0.000 0.465 183 A N 5.161 128.089 122.820 0.180 0.000 2.393 183 A HA 0.639 4.959 4.320 -0.000 0.000 0.306 183 A C -1.545 176.104 177.584 0.110 0.000 1.050 183 A CA -0.408 51.679 52.037 0.083 0.000 0.724 183 A CB 0.931 19.865 19.000 -0.109 0.000 1.248 183 A HN 1.009 nan 8.150 nan 0.000 0.424 184 Y N 4.285 124.545 120.300 -0.067 0.000 2.721 184 Y HA 0.362 4.912 4.550 -0.000 0.000 0.328 184 Y C 0.695 176.539 175.900 -0.094 0.000 1.003 184 Y CA -0.841 57.210 58.100 -0.082 0.000 1.275 184 Y CB 0.403 38.830 38.460 -0.055 0.000 1.097 184 Y HN 0.729 nan 8.280 nan 0.000 0.514 185 L N 5.918 126.955 121.223 -0.311 0.000 2.010 185 L HA -0.237 4.103 4.340 -0.000 0.000 0.219 185 L C -0.574 176.048 176.870 -0.413 0.000 1.077 185 L CA 1.467 56.094 54.840 -0.355 0.000 0.773 185 L CB -1.658 40.186 42.059 -0.358 0.000 0.892 185 L HN 0.534 nan 8.230 nan 0.000 0.436 186 P HA -0.081 nan 4.420 nan 0.000 0.226 186 P C 0.512 177.597 177.300 -0.358 0.000 1.146 186 P CA 1.542 64.343 63.100 -0.499 0.000 0.773 186 P CB -0.147 31.197 31.700 -0.594 0.000 0.772 187 G N -0.048 108.538 108.800 -0.356 0.000 3.391 187 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.683 187 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.683 187 G C -0.905 174.021 174.900 0.043 0.000 1.071 187 G CA -0.488 44.549 45.100 -0.106 0.000 0.904 187 G HN 0.251 nan 8.290 nan 0.000 0.452 188 K N 0.433 120.944 120.400 0.186 0.000 5.875 188 K HA 0.058 4.378 4.320 -0.000 0.000 0.758 188 K C -0.701 175.964 176.600 0.108 0.000 2.396 188 K CA 0.936 57.294 56.287 0.119 0.000 1.789 188 K CB -0.240 32.309 32.500 0.082 0.000 2.723 188 K HN 1.078 nan 8.250 nan 0.000 0.169 189 D N -0.387 120.058 120.400 0.075 0.000 2.808 189 D HA 0.244 4.884 4.640 -0.000 0.000 0.294 189 D C -1.150 175.202 176.300 0.087 0.000 1.278 189 D CA 0.289 54.346 54.000 0.094 0.000 0.756 189 D CB 1.260 42.115 40.800 0.091 0.000 1.271 189 D HN 0.461 nan 8.370 nan 0.000 0.425 190 T N -1.751 112.874 114.554 0.119 0.000 2.912 190 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 190 T C 0.204 174.949 174.700 0.076 0.000 0.989 190 T CA -0.466 61.697 62.100 0.105 0.000 0.995 190 T CB 1.403 70.366 68.868 0.159 0.000 1.077 190 T HN 0.536 nan 8.240 nan 0.000 0.531 191 c N 1.114 119.757 118.600 0.071 0.000 3.336 191 c HA 0.624 5.194 4.570 -0.000 0.000 0.339 191 c C -0.042 174.090 174.090 0.070 0.000 1.468 191 c CA -1.117 55.255 56.329 0.072 0.000 1.287 191 c CB 1.596 44.153 42.510 0.079 0.000 1.682 191 c HN 1.233 nan 8.230 nan 0.000 0.451 192 M N 2.118 121.752 119.600 0.056 0.000 2.336 192 M HA 0.329 4.809 4.480 -0.000 0.000 0.371 192 M C 1.180 177.571 176.300 0.153 0.000 1.542 192 M CA 2.493 57.812 55.300 0.031 0.000 0.959 192 M CB -0.204 32.309 32.600 -0.147 0.000 2.033 192 M HN 1.286 nan 8.290 nan 0.000 0.472 193 G N 3.381 112.282 108.800 0.168 0.000 2.278 193 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.210 193 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.210 193 G C 0.340 175.369 174.900 0.215 0.000 1.000 193 G CA 0.145 45.390 45.100 0.242 0.000 0.635 193 G HN 0.732 nan 8.290 nan 0.000 0.495 194 D N 1.390 121.893 120.400 0.171 0.000 2.347 194 D HA 0.159 4.799 4.640 -0.000 0.000 0.213 194 D C 1.341 177.728 176.300 0.145 0.000 0.985 194 D CA 0.815 54.908 54.000 0.155 0.000 0.879 194 D CB 0.011 40.885 40.800 0.123 0.000 0.919 194 D HN 0.388 nan 8.370 nan 0.000 0.526 195 S N -0.189 115.586 115.700 0.125 0.000 2.599 195 S HA 0.213 4.683 4.470 -0.000 0.000 0.303 195 S C 1.648 176.332 174.600 0.140 0.000 1.267 195 S CA 0.806 59.075 58.200 0.115 0.000 1.055 195 S CB 0.684 63.943 63.200 0.098 0.000 0.790 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.262 111.153 108.800 0.153 0.000 2.267 196 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 196 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 196 G C 0.453 175.473 174.900 0.201 0.000 0.998 196 G CA 0.043 45.248 45.100 0.175 0.000 0.620 196 G HN 1.180 nan 8.290 nan 0.000 0.529 197 G N 0.846 109.757 108.800 0.185 0.000 2.606 197 G HA2 0.550 4.510 3.960 -0.000 0.000 0.252 197 G HA3 0.550 4.510 3.960 -0.000 0.000 0.252 197 G C -1.827 173.198 174.900 0.207 0.000 1.206 197 G CA -0.259 44.934 45.100 0.156 0.000 0.861 197 G HN 0.302 nan 8.290 nan 0.000 0.561 198 P HA 0.174 nan 4.420 nan 0.000 0.271 198 P C -0.648 176.758 177.300 0.178 0.000 1.216 198 P CA -0.324 62.886 63.100 0.183 0.000 0.776 198 P CB 1.216 32.836 31.700 -0.133 0.000 0.881 199 L N 4.454 125.834 121.223 0.260 0.000 2.318 199 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 199 L C -0.805 176.149 176.870 0.140 0.000 1.008 199 L CA -0.271 54.598 54.840 0.049 0.000 0.846 199 L CB 0.294 42.219 42.059 -0.223 0.000 1.220 199 L HN 0.229 nan 8.230 nan 0.000 0.423 200 I N 4.692 125.307 120.570 0.076 0.000 2.355 200 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 200 I C -0.757 175.382 176.117 0.036 0.000 0.999 200 I CA -0.386 60.981 61.300 0.112 0.000 1.163 200 I CB 1.141 39.180 38.000 0.065 0.000 1.316 200 I HN 0.545 nan 8.210 nan 0.000 0.454 201 c N 5.066 123.692 118.600 0.043 0.000 2.303 201 c HA 0.334 4.904 4.570 -0.000 0.000 0.326 201 c C 1.000 175.101 174.090 0.019 0.000 1.285 201 c CA -0.590 55.745 56.329 0.009 0.000 1.675 201 c CB 0.200 42.710 42.510 0.000 0.000 2.289 201 c HN 0.938 nan 8.230 nan 0.000 0.512 202 N N 1.993 120.696 118.700 0.005 0.000 2.725 202 N HA -0.077 4.663 4.740 -0.000 0.000 0.251 202 N C 0.210 175.730 175.510 0.017 0.000 1.031 202 N CA 2.022 55.076 53.050 0.007 0.000 0.720 202 N CB -1.069 37.423 38.487 0.009 0.000 0.930 202 N HN 1.769 nan 8.380 nan 0.000 0.543 209 W N 4.815 126.125 121.300 0.018 0.000 2.489 209 W HA 0.203 4.863 4.660 -0.000 0.000 0.327 209 W C 0.168 176.714 176.519 0.045 0.000 1.436 209 W CA 0.837 58.199 57.345 0.028 0.000 1.315 209 W CB 0.734 30.219 29.460 0.041 0.000 1.373 209 W HN 0.820 nan 8.180 nan 0.000 0.557 210 Q N 3.386 123.231 119.800 0.075 0.000 2.459 210 Q HA 0.314 4.654 4.340 -0.000 0.000 0.260 210 Q C 0.531 176.462 176.000 -0.114 0.000 0.828 210 Q CA 1.033 56.801 55.803 -0.058 0.000 0.987 210 Q CB 0.899 29.655 28.738 0.029 0.000 1.216 210 Q HN 0.523 nan 8.270 nan 0.000 0.558 211 G N -0.599 108.200 108.800 -0.003 0.000 2.798 211 G HA2 0.694 4.654 3.960 -0.000 0.000 0.286 211 G HA3 0.694 4.654 3.960 -0.000 0.000 0.286 211 G C -1.569 173.500 174.900 0.281 0.000 1.389 211 G CA -0.502 44.658 45.100 0.101 0.000 0.894 211 G HN 0.071 nan 8.290 nan 0.000 0.488 212 I N 0.376 121.139 120.570 0.321 0.000 2.569 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 212 I C -0.032 176.300 176.117 0.358 0.000 1.088 212 I CA -0.592 60.931 61.300 0.373 0.000 1.047 212 I CB 2.481 40.663 38.000 0.303 0.000 1.237 212 I HN 0.401 nan 8.210 nan 0.000 0.421 213 T N 4.591 119.364 114.554 0.366 0.000 2.758 213 T HA 0.009 4.359 4.350 -0.000 0.000 0.281 213 T C 0.586 175.297 174.700 0.019 0.000 0.963 213 T CA 0.382 62.576 62.100 0.158 0.000 1.201 213 T CB 0.697 69.688 68.868 0.206 0.000 0.906 213 T HN 0.706 nan 8.240 nan 0.000 0.528 214 S N 3.301 118.917 115.700 -0.141 0.000 2.967 214 S HA 0.477 4.947 4.470 -0.000 0.000 0.167 214 S C -0.279 174.318 174.600 -0.004 0.000 0.696 214 S CA -0.647 57.558 58.200 0.008 0.000 0.874 214 S CB 0.260 63.524 63.200 0.106 0.000 0.718 214 S HN 0.827 nan 8.310 nan 0.000 0.634 215 W N 0.929 122.039 121.300 -0.318 0.000 2.804 215 W HA 0.767 5.427 4.660 -0.000 0.000 0.352 215 W C -0.204 176.127 176.519 -0.313 0.000 1.153 215 W CA -0.621 56.474 57.345 -0.416 0.000 1.119 215 W CB 0.251 29.222 29.460 -0.815 0.000 1.448 215 W HN 0.752 nan 8.180 nan 0.000 0.600 216 G N -0.409 108.293 108.800 -0.163 0.000 2.451 216 G HA2 0.193 4.153 3.960 -0.000 0.000 0.292 216 G HA3 0.193 4.153 3.960 -0.000 0.000 0.292 216 G C -2.145 172.725 174.900 -0.051 0.000 1.427 216 G CA -1.042 43.924 45.100 -0.225 0.000 0.792 216 G HN 0.974 nan 8.290 nan 0.000 0.498 217 H N 0.035 119.038 119.070 -0.112 0.000 2.582 217 H HA 0.584 5.140 4.556 -0.000 0.000 0.345 217 H C -0.716 174.632 175.328 0.034 0.000 1.104 217 H CA 0.520 56.554 56.048 -0.024 0.000 1.390 217 H CB 1.228 31.026 29.762 0.060 0.000 1.461 217 H HN 0.327 nan 8.280 nan 0.000 0.551 218 T N 7.927 122.157 114.554 -0.540 0.000 2.786 218 T HA 0.258 4.608 4.350 -0.000 0.000 0.283 218 T C -2.438 171.958 174.700 -0.506 0.000 0.992 218 T CA -1.364 60.545 62.100 -0.319 0.000 0.954 218 T CB 1.496 70.317 68.868 -0.080 0.000 0.934 218 T HN 0.530 nan 8.240 nan 0.000 0.440 219 P HA 0.180 nan 4.420 nan 0.000 0.268 219 P C -0.458 176.867 177.300 0.040 0.000 1.205 219 P CA -0.569 62.499 63.100 -0.054 0.000 0.771 219 P CB 0.225 31.914 31.700 -0.018 0.000 0.858 220 c N 2.500 121.132 118.600 0.052 0.000 2.423 220 c HA 0.475 5.045 4.570 -0.000 0.000 0.378 220 c C 0.816 174.954 174.090 0.081 0.000 1.068 220 c CA 0.310 56.690 56.329 0.085 0.000 1.371 220 c CB -2.198 40.360 42.510 0.080 0.000 1.856 220 c HN 0.653 nan 8.230 nan 0.000 0.523 221 S N 1.605 117.362 115.700 0.094 0.000 2.709 221 S HA 0.501 4.971 4.470 -0.000 0.000 0.305 221 S C -0.584 174.019 174.600 0.004 0.000 0.974 221 S CA -0.110 58.136 58.200 0.076 0.000 0.837 221 S CB 0.178 63.486 63.200 0.181 0.000 1.032 221 S HN 1.222 nan 8.310 nan 0.000 0.461 222 A N 3.980 126.781 122.820 -0.032 0.000 2.546 222 A HA 0.460 4.780 4.320 -0.000 0.000 0.243 222 A C 1.092 178.620 177.584 -0.093 0.000 1.063 222 A CA 0.704 52.691 52.037 -0.083 0.000 0.757 222 A CB -0.497 18.452 19.000 -0.085 0.000 0.991 222 A HN 1.433 nan 8.150 nan 0.000 0.503 223 N N 0.273 118.900 118.700 -0.123 0.000 2.693 223 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 223 N C -0.701 174.737 175.510 -0.119 0.000 1.119 223 N CA 1.776 54.755 53.050 -0.118 0.000 0.717 223 N CB -0.967 37.469 38.487 -0.084 0.000 1.071 223 N HN 0.801 nan 8.380 nan 0.000 0.555 224 K N 0.204 120.539 120.400 -0.108 0.000 2.679 224 K HA 0.277 4.597 4.320 -0.000 0.000 0.188 224 K C -2.469 174.096 176.600 -0.058 0.000 1.055 224 K CA -1.230 54.993 56.287 -0.106 0.000 1.006 224 K CB 1.736 34.195 32.500 -0.067 0.000 1.317 224 K HN -0.021 nan 8.250 nan 0.000 0.584 225 P HA 0.077 nan 4.420 nan 0.000 0.271 225 P C -0.258 177.013 177.300 -0.049 0.000 1.233 225 P CA -0.199 62.857 63.100 -0.072 0.000 0.789 225 P CB 0.859 32.507 31.700 -0.086 0.000 0.951 226 S N -0.044 115.656 115.700 0.001 0.000 2.747 226 S HA 0.577 5.047 4.470 -0.000 0.000 0.300 226 S C -0.001 174.418 174.600 -0.302 0.000 1.121 226 S CA -0.385 57.721 58.200 -0.155 0.000 0.995 226 S CB 0.485 63.548 63.200 -0.230 0.000 1.113 226 S HN 0.229 nan 8.310 nan 0.000 0.547 227 I N 1.583 121.758 120.570 -0.659 0.000 2.354 227 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 227 I C -1.391 174.287 176.117 -0.732 0.000 0.989 227 I CA -0.187 60.751 61.300 -0.604 0.000 1.188 227 I CB 0.735 38.238 38.000 -0.829 0.000 1.342 227 I HN 0.472 nan 8.210 nan 0.000 0.457 228 Y N 3.549 123.818 120.300 -0.051 0.000 2.376 228 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 228 Y C 0.600 176.527 175.900 0.046 0.000 0.965 228 Y CA -0.992 57.121 58.100 0.021 0.000 1.078 228 Y CB 1.608 40.087 38.460 0.032 0.000 1.193 228 Y HN 0.381 nan 8.280 nan 0.000 0.452 229 T N 3.945 118.594 114.554 0.160 0.000 2.817 229 T HA -0.001 4.349 4.350 -0.000 0.000 0.295 229 T C 0.227 175.026 174.700 0.164 0.000 0.958 229 T CA -0.268 61.916 62.100 0.139 0.000 1.157 229 T CB -0.016 68.901 68.868 0.083 0.000 0.898 229 T HN 0.404 nan 8.240 nan 0.000 0.536 230 K N 4.387 124.896 120.400 0.182 0.000 2.167 230 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 230 K C 0.929 177.668 176.600 0.231 0.000 1.103 230 K CA -0.566 55.814 56.287 0.154 0.000 0.963 230 K CB -0.038 32.521 32.500 0.098 0.000 1.243 230 K HN 0.355 nan 8.250 nan 0.000 0.407 231 L N 4.589 125.873 121.223 0.102 0.000 2.137 231 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 231 L C 1.858 178.811 176.870 0.139 0.000 1.085 231 L CA 1.445 56.328 54.840 0.073 0.000 0.760 231 L CB -0.431 41.432 42.059 -0.327 0.000 0.893 231 L HN 0.770 nan 8.230 nan 0.000 0.434 232 I N -1.769 118.850 120.570 0.082 0.000 2.567 232 I HA -0.313 3.857 4.170 -0.000 0.000 0.257 232 I C 2.285 178.442 176.117 0.066 0.000 1.184 232 I CA 1.117 62.451 61.300 0.057 0.000 1.451 232 I CB -0.377 37.645 38.000 0.038 0.000 1.089 232 I HN 0.241 nan 8.210 nan 0.000 0.441 233 F N 0.310 120.196 119.950 -0.107 0.000 2.259 233 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 233 F C 1.549 177.129 175.800 -0.366 0.000 1.088 233 F CA 1.455 59.265 58.000 -0.316 0.000 1.358 233 F CB -0.098 38.549 39.000 -0.589 0.000 1.040 233 F HN 0.058 nan 8.300 nan 0.000 0.505 234 Y N -0.641 119.834 120.300 0.292 0.000 2.507 234 Y HA 0.198 4.748 4.550 -0.000 0.000 0.254 234 Y C 1.678 177.711 175.900 0.221 0.000 1.171 234 Y CA -0.306 57.966 58.100 0.287 0.000 1.238 234 Y CB -0.496 38.155 38.460 0.320 0.000 1.148 234 Y HN -0.046 nan 8.280 nan 0.000 0.525 235 L N -0.283 121.063 121.223 0.205 0.000 2.021 235 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 235 L C 1.783 178.725 176.870 0.120 0.000 1.074 235 L CA 1.595 56.513 54.840 0.129 0.000 0.760 235 L CB -0.307 41.785 42.059 0.054 0.000 0.889 235 L HN 0.218 nan 8.230 nan 0.000 0.433 236 D N -0.994 119.473 120.400 0.112 0.000 2.117 236 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 236 D C 1.704 178.082 176.300 0.130 0.000 0.987 236 D CA 1.033 55.087 54.000 0.090 0.000 0.829 236 D CB -0.238 40.599 40.800 0.063 0.000 0.961 236 D HN 0.403 nan 8.370 nan 0.000 0.460 237 W N 1.690 123.039 121.300 0.081 0.000 2.335 237 W HA -0.126 4.534 4.660 -0.000 0.000 0.311 237 W C 2.080 178.646 176.519 0.078 0.000 1.213 237 W CA 1.235 58.636 57.345 0.092 0.000 1.274 237 W CB -0.495 29.061 29.460 0.161 0.000 1.148 237 W HN -0.103 nan 8.180 nan 0.000 0.498 238 I N 0.436 120.995 120.570 -0.019 0.000 2.179 238 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 238 I C 1.856 177.843 176.117 -0.216 0.000 1.088 238 I CA 1.836 63.007 61.300 -0.215 0.000 1.357 238 I CB -0.673 37.363 38.000 0.061 0.000 1.051 238 I HN -0.116 nan 8.210 nan 0.000 0.409 239 D N 0.490 120.834 120.400 -0.094 0.000 2.269 239 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 239 D C 1.701 177.940 176.300 -0.102 0.000 0.963 239 D CA 0.862 54.819 54.000 -0.070 0.000 0.864 239 D CB -0.227 40.562 40.800 -0.018 0.000 0.936 239 D HN 0.279 nan 8.370 nan 0.000 0.505 240 D N -0.085 120.232 120.400 -0.139 0.000 2.085 240 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 240 D C 1.935 178.115 176.300 -0.200 0.000 0.981 240 D CA 1.153 55.071 54.000 -0.136 0.000 0.834 240 D CB -0.484 40.253 40.800 -0.105 0.000 0.992 240 D HN 0.071 nan 8.370 nan 0.000 0.457 241 T N 1.125 115.453 114.554 -0.377 0.000 2.803 241 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 241 T C 2.114 176.672 174.700 -0.237 0.000 1.052 241 T CA 0.653 62.518 62.100 -0.392 0.000 1.136 241 T CB -0.157 68.246 68.868 -0.775 0.000 0.864 241 T HN 0.170 nan 8.240 nan 0.000 0.467 242 I N 0.717 121.162 120.570 -0.209 0.000 2.617 242 I HA -0.091 4.078 4.170 -0.000 0.000 0.256 242 I C 2.555 178.625 176.117 -0.079 0.000 1.167 242 I CA 0.875 62.104 61.300 -0.118 0.000 1.469 242 I CB -0.374 37.575 38.000 -0.087 0.000 1.098 242 I HN 0.207 nan 8.210 nan 0.000 0.436 243 T N 0.273 114.778 114.554 -0.082 0.000 2.857 243 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 243 T C 1.593 176.265 174.700 -0.047 0.000 1.048 243 T CA 1.151 63.219 62.100 -0.053 0.000 1.139 243 T CB -0.109 68.731 68.868 -0.046 0.000 0.874 243 T HN 0.396 nan 8.240 nan 0.000 0.455 244 E N 0.925 121.090 120.200 -0.059 0.000 2.478 244 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 244 E C 0.116 176.694 176.600 -0.036 0.000 1.045 244 E CA 0.280 56.654 56.400 -0.042 0.000 0.868 244 E CB 0.058 29.732 29.700 -0.042 0.000 0.885 244 E HN 0.432 nan 8.360 nan 0.000 0.505 245 N N 1.824 120.497 118.700 -0.045 0.000 2.757 245 N HA 0.130 4.870 4.740 -0.000 0.000 0.296 245 N C -2.506 172.989 175.510 -0.025 0.000 1.874 245 N CA -0.852 52.179 53.050 -0.032 0.000 0.885 245 N CB 0.995 39.460 38.487 -0.038 0.000 1.242 245 N HN 0.054 nan 8.380 nan 0.000 0.488 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 246 P CB 0.000 31.692 31.700 -0.012 0.000 0.726