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 2agd_1_A DATA FIRST_RESID 126 DATA SEQUENCE SLPAcPEESP LLVGPMLIEF NMPVDLELVA KQNPNVKMGG RYAPRDcVSP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPVLQRQ QLDYGIYVIN QAGDTIFNRA DATA SEQUENCE KLLNVGFQEA LKDYDYTcFV FSDVDLIPMN DHNAYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLTINGFPN NYWGWGGEDD DIFNRLVFRG DATA SEQUENCE MSISRPNAVV GTTRHIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YQVLDVQRYP LYTQITVDIG TPS 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 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.591 174.600 -0.015 0.000 1.055 126 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 126 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 127 L N 4.549 125.762 121.223 -0.017 0.000 2.453 127 L HA 0.391 4.730 4.340 -0.000 0.000 0.272 127 L C -1.682 175.178 176.870 -0.016 0.000 1.182 127 L CA -1.273 53.557 54.840 -0.017 0.000 0.858 127 L CB 0.077 42.123 42.059 -0.022 0.000 1.120 127 L HN 0.313 nan 8.230 nan 0.000 0.474 128 P HA 0.226 nan 4.420 nan 0.000 0.276 128 P C -0.863 176.429 177.300 -0.015 0.000 1.261 128 P CA -0.617 62.475 63.100 -0.013 0.000 0.800 128 P CB 0.951 32.646 31.700 -0.008 0.000 1.066 129 A N 0.593 123.402 122.820 -0.018 0.000 2.407 129 A HA 0.254 4.573 4.320 -0.000 0.000 0.248 129 A C 0.628 178.203 177.584 -0.015 0.000 1.082 129 A CA -0.401 51.622 52.037 -0.024 0.000 0.785 129 A CB -0.519 18.462 19.000 -0.032 0.000 1.020 129 A HN 0.670 nan 8.150 nan 0.000 0.489 130 c N 2.507 121.098 118.600 -0.014 0.000 2.705 130 c HA 0.409 4.979 4.570 -0.000 0.000 0.382 130 c C -1.452 172.639 174.090 0.002 0.000 1.322 130 c CA -0.462 55.869 56.329 0.004 0.000 2.290 130 c CB -0.375 42.149 42.510 0.024 0.000 2.650 130 c HN 0.764 nan 8.230 nan 0.000 0.695 131 P HA 0.093 nan 4.420 nan 0.000 0.272 131 P C 0.423 177.734 177.300 0.018 0.000 1.223 131 P CA 0.124 63.230 63.100 0.011 0.000 0.784 131 P CB 0.476 32.183 31.700 0.013 0.000 0.923 132 E N 0.942 121.150 120.200 0.015 0.000 2.114 132 E HA -0.221 4.128 4.350 -0.000 0.000 0.199 132 E C 0.364 176.991 176.600 0.046 0.000 1.008 132 E CA 1.278 57.694 56.400 0.026 0.000 0.810 132 E CB 0.231 29.944 29.700 0.021 0.000 0.739 132 E HN 0.555 nan 8.360 nan 0.000 0.456 133 E N 0.230 120.447 120.200 0.027 0.000 2.187 133 E HA 0.179 4.528 4.350 -0.000 0.000 0.268 133 E C -1.408 175.192 176.600 0.001 0.000 0.896 133 E CA -0.471 55.936 56.400 0.012 0.000 0.766 133 E CB 1.673 31.371 29.700 -0.005 0.000 1.142 133 E HN 0.025 nan 8.360 nan 0.000 0.408 134 S N 4.277 119.974 115.700 -0.006 0.000 2.549 134 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 134 S C -1.472 173.111 174.600 -0.030 0.000 1.314 134 S CA -1.030 57.167 58.200 -0.004 0.000 1.062 134 S CB 0.760 63.960 63.200 -0.000 0.000 0.865 134 S HN 0.518 nan 8.310 nan 0.000 0.498 135 P HA 0.141 nan 4.420 nan 0.000 0.255 135 P C 0.823 178.119 177.300 -0.006 0.000 1.248 135 P CA 0.251 63.345 63.100 -0.010 0.000 0.807 135 P CB 0.091 31.793 31.700 0.003 0.000 1.150 136 L N -0.913 120.307 121.223 -0.006 0.000 2.509 136 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 136 L C 1.259 178.126 176.870 -0.005 0.000 1.123 136 L CA -0.028 54.812 54.840 -0.001 0.000 0.856 136 L CB -0.530 41.532 42.059 0.006 0.000 0.985 136 L HN -0.110 nan 8.230 nan 0.000 0.456 137 L N 0.718 121.927 121.223 -0.023 0.000 2.485 137 L HA 0.006 4.345 4.340 -0.000 0.000 0.275 137 L C 1.299 178.223 176.870 0.089 0.000 1.207 137 L CA -0.187 54.654 54.840 0.001 0.000 0.855 137 L CB 0.715 42.694 42.059 -0.133 0.000 1.114 137 L HN -0.008 nan 8.230 nan 0.000 0.485 138 V N -0.895 119.087 119.914 0.112 0.000 3.605 138 V HA 0.513 4.633 4.120 -0.000 0.000 0.284 138 V C 0.990 177.141 176.094 0.096 0.000 1.386 138 V CA 0.425 62.781 62.300 0.094 0.000 1.053 138 V CB -0.382 31.459 31.823 0.031 0.000 0.857 138 V HN 1.148 nan 8.190 nan 0.000 0.436 139 G N 1.132 110.027 108.800 0.159 0.000 2.527 139 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.262 139 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.262 139 G C -2.575 172.267 174.900 -0.096 0.000 1.153 139 G CA -0.156 44.867 45.100 -0.127 0.000 0.954 139 G HN 0.564 nan 8.290 nan 0.000 0.552 140 P HA 0.417 nan 4.420 nan 0.000 0.264 140 P C 0.008 177.267 177.300 -0.068 0.000 1.193 140 P CA 0.826 63.868 63.100 -0.097 0.000 0.763 140 P CB 0.369 32.008 31.700 -0.101 0.000 0.810 141 M N 2.145 121.703 119.600 -0.070 0.000 2.644 141 M HA 0.415 4.894 4.480 -0.000 0.000 0.304 141 M C -0.517 175.736 176.300 -0.078 0.000 1.215 141 M CA -0.925 54.338 55.300 -0.061 0.000 0.871 141 M CB 1.840 34.405 32.600 -0.058 0.000 1.740 141 M HN 0.024 nan 8.290 nan 0.000 0.464 142 L N 3.370 124.559 121.223 -0.057 0.000 2.260 142 L HA 0.479 4.818 4.340 -0.000 0.000 0.289 142 L C -0.902 175.905 176.870 -0.105 0.000 1.057 142 L CA -0.620 54.177 54.840 -0.071 0.000 0.811 142 L CB 0.448 42.488 42.059 -0.032 0.000 1.184 142 L HN 0.451 nan 8.230 nan 0.000 0.429 143 I N 3.743 124.165 120.570 -0.247 0.000 2.406 143 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 143 I C -0.032 175.739 176.117 -0.577 0.000 0.999 143 I CA -0.482 60.496 61.300 -0.536 0.000 1.124 143 I CB 1.688 39.264 38.000 -0.707 0.000 1.289 143 I HN 0.698 nan 8.210 nan 0.000 0.441 144 E N 4.647 124.513 120.200 -0.557 0.000 2.356 144 E HA 0.544 4.893 4.350 -0.000 0.000 0.275 144 E C -1.505 174.739 176.600 -0.594 0.000 0.904 144 E CA -0.625 55.454 56.400 -0.535 0.000 0.757 144 E CB 1.827 31.432 29.700 -0.158 0.000 1.232 144 E HN 0.356 nan 8.360 nan 0.000 0.442 145 F N 1.161 121.022 119.950 -0.149 0.000 2.764 145 F HA 0.213 4.740 4.527 -0.001 0.000 0.310 145 F C 0.741 176.422 175.800 -0.198 0.000 1.124 145 F CA -0.747 56.980 58.000 -0.455 0.000 1.252 145 F CB 0.360 38.954 39.000 -0.677 0.000 1.010 145 F HN 0.428 nan 8.300 nan 0.000 0.518 146 N N 0.628 119.377 118.700 0.082 0.000 2.336 146 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 146 N C 0.344 175.937 175.510 0.139 0.000 1.113 146 N CA 0.129 53.242 53.050 0.105 0.000 0.858 146 N CB 0.102 38.620 38.487 0.052 0.000 0.970 146 N HN 0.149 nan 8.380 nan 0.000 0.471 147 M N -0.728 118.991 119.600 0.200 0.000 2.664 147 M HA 0.673 5.152 4.480 -0.000 0.000 0.314 147 M C -3.046 173.332 176.300 0.131 0.000 1.200 147 M CA -2.207 53.170 55.300 0.129 0.000 0.916 147 M CB 1.282 33.910 32.600 0.047 0.000 1.717 147 M HN -0.239 nan 8.290 nan 0.000 0.470 148 P HA 0.420 nan 4.420 nan 0.000 0.274 148 P C -1.097 176.093 177.300 -0.184 0.000 1.231 148 P CA -0.329 62.734 63.100 -0.062 0.000 0.790 148 P CB 1.209 32.885 31.700 -0.041 0.000 0.951 149 V N 2.217 121.967 119.914 -0.272 0.000 2.540 149 V HA 0.280 4.400 4.120 -0.000 0.000 0.302 149 V C -0.289 175.692 176.094 -0.190 0.000 1.035 149 V CA -0.316 61.789 62.300 -0.325 0.000 0.873 149 V CB 1.780 33.309 31.823 -0.491 0.000 0.992 149 V HN 0.585 nan 8.190 nan 0.000 0.428 150 D N 3.750 124.070 120.400 -0.133 0.000 2.453 150 D HA 0.367 5.007 4.640 -0.000 0.000 0.238 150 D C 0.860 177.139 176.300 -0.036 0.000 1.088 150 D CA -0.376 53.581 54.000 -0.071 0.000 0.854 150 D CB 1.582 42.350 40.800 -0.052 0.000 1.076 150 D HN 0.386 nan 8.370 nan 0.000 0.533 151 L N 2.661 123.872 121.223 -0.020 0.000 2.187 151 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 151 L C 1.969 178.851 176.870 0.019 0.000 1.100 151 L CA 0.950 55.801 54.840 0.019 0.000 0.765 151 L CB -0.095 41.985 42.059 0.035 0.000 0.904 151 L HN 0.498 nan 8.230 nan 0.000 0.437 152 E N -0.025 120.177 120.200 0.003 0.000 2.106 152 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 152 E C 2.098 178.700 176.600 0.004 0.000 0.984 152 E CA 0.984 57.386 56.400 0.003 0.000 0.806 152 E CB -0.081 29.618 29.700 -0.001 0.000 0.750 152 E HN 0.272 nan 8.360 nan 0.000 0.458 153 L N 0.733 121.958 121.223 0.004 0.000 2.056 153 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 153 L C 2.206 179.091 176.870 0.025 0.000 1.078 153 L CA 1.290 56.136 54.840 0.009 0.000 0.749 153 L CB -0.372 41.689 42.059 0.004 0.000 0.901 153 L HN -0.093 nan 8.230 nan 0.000 0.433 154 V N 0.393 120.334 119.914 0.045 0.000 2.332 154 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 154 V C 2.847 178.948 176.094 0.012 0.000 1.055 154 V CA 1.682 64.024 62.300 0.070 0.000 1.038 154 V CB -1.503 30.391 31.823 0.119 0.000 0.651 154 V HN 0.615 nan 8.190 nan 0.000 0.450 155 A N -0.381 122.441 122.820 0.004 0.000 1.933 155 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 155 A C 2.304 179.872 177.584 -0.027 0.000 1.175 155 A CA 2.005 54.026 52.037 -0.026 0.000 0.628 155 A CB -0.423 18.570 19.000 -0.012 0.000 0.814 155 A HN 0.561 nan 8.150 nan 0.000 0.444 156 K N -0.621 119.772 120.400 -0.012 0.000 2.097 156 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 156 K C 2.158 178.749 176.600 -0.014 0.000 1.050 156 K CA 1.497 57.777 56.287 -0.011 0.000 0.938 156 K CB -0.170 32.328 32.500 -0.004 0.000 0.718 156 K HN 0.611 nan 8.250 nan 0.000 0.442 157 Q N 0.264 120.057 119.800 -0.012 0.000 2.369 157 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 157 Q C 0.197 176.171 176.000 -0.044 0.000 0.963 157 Q CA 0.614 56.404 55.803 -0.021 0.000 0.894 157 Q CB 0.208 28.939 28.738 -0.011 0.000 0.965 157 Q HN 0.221 nan 8.270 nan 0.000 0.475 158 N N 0.752 119.419 118.700 -0.056 0.000 2.818 158 N HA 0.115 4.854 4.740 -0.000 0.000 0.301 158 N C -2.163 173.311 175.510 -0.060 0.000 1.821 158 N CA -0.835 52.167 53.050 -0.080 0.000 0.930 158 N CB 1.113 39.516 38.487 -0.140 0.000 1.263 158 N HN 0.139 nan 8.380 nan 0.000 0.487 159 P HA -0.097 nan 4.420 nan 0.000 0.223 159 P C 0.524 177.828 177.300 0.007 0.000 1.144 159 P CA 1.093 64.185 63.100 -0.014 0.000 0.783 159 P CB 0.486 32.182 31.700 -0.007 0.000 0.771 160 N N -0.441 118.283 118.700 0.039 0.000 2.336 160 N HA 0.038 4.777 4.740 -0.000 0.000 0.189 160 N C 0.213 175.823 175.510 0.165 0.000 1.113 160 N CA 0.166 53.289 53.050 0.121 0.000 0.858 160 N CB 0.384 39.022 38.487 0.251 0.000 0.970 160 N HN 0.086 nan 8.380 nan 0.000 0.471 161 V N 2.417 122.363 119.914 0.054 0.000 2.427 161 V HA 0.091 4.211 4.120 -0.000 0.000 0.268 161 V C 0.631 176.705 176.094 -0.034 0.000 1.046 161 V CA -0.280 62.023 62.300 0.004 0.000 0.970 161 V CB 0.686 32.403 31.823 -0.178 0.000 1.001 161 V HN 0.008 nan 8.190 nan 0.000 0.476 162 K N 3.487 123.863 120.400 -0.041 0.000 2.098 162 K HA 0.464 4.784 4.320 -0.000 0.000 0.244 162 K C 0.085 176.648 176.600 -0.062 0.000 1.014 162 K CA -1.026 55.226 56.287 -0.059 0.000 0.917 162 K CB 0.538 32.989 32.500 -0.081 0.000 1.072 162 K HN 0.508 nan 8.250 nan 0.000 0.477 163 M N 1.227 120.790 119.600 -0.062 0.000 2.255 163 M HA -0.020 4.460 4.480 -0.000 0.000 0.356 163 M C 0.803 177.056 176.300 -0.078 0.000 1.338 163 M CA 1.603 56.863 55.300 -0.066 0.000 0.962 163 M CB -0.649 31.910 32.600 -0.068 0.000 1.877 163 M HN 0.876 nan 8.290 nan 0.000 0.463 164 G N 2.675 111.424 108.800 -0.085 0.000 2.175 164 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.244 164 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.244 164 G C 0.966 175.828 174.900 -0.064 0.000 0.982 164 G CA 0.278 45.313 45.100 -0.109 0.000 0.641 164 G HN 2.151 nan 8.290 nan 0.000 0.527 165 G N -0.831 107.977 108.800 0.014 0.000 2.289 165 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.280 165 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.280 165 G C 0.082 175.028 174.900 0.077 0.000 1.089 165 G CA 0.775 45.969 45.100 0.157 0.000 0.939 165 G HN 0.840 nan 8.290 nan 0.000 0.499 166 R N -0.862 119.603 120.500 -0.059 0.000 2.589 166 R HA 0.753 5.093 4.340 -0.000 0.000 0.293 166 R C -0.860 175.305 176.300 -0.226 0.000 0.963 166 R CA -0.828 55.165 56.100 -0.178 0.000 0.905 166 R CB 1.946 32.147 30.300 -0.165 0.000 1.144 166 R HN 0.515 nan 8.270 nan 0.000 0.459 167 Y N -0.285 119.665 120.300 -0.583 0.000 2.558 167 Y HA 0.572 5.122 4.550 -0.000 0.000 0.333 167 Y C -1.920 173.788 175.900 -0.321 0.000 1.125 167 Y CA -0.628 57.197 58.100 -0.457 0.000 1.039 167 Y CB 2.059 40.212 38.460 -0.511 0.000 1.331 167 Y HN 0.757 nan 8.280 nan 0.000 0.456 168 A N 6.019 128.185 122.820 -1.090 0.000 2.520 168 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 168 A C -3.152 173.840 177.584 -0.986 0.000 1.051 168 A CA -1.779 49.838 52.037 -0.699 0.000 0.690 168 A CB 1.632 20.424 19.000 -0.347 0.000 1.281 168 A HN 0.421 nan 8.150 nan 0.000 0.402 169 P HA 0.145 nan 4.420 nan 0.000 0.269 169 P C 0.313 177.504 177.300 -0.181 0.000 1.209 169 P CA -0.155 62.818 63.100 -0.210 0.000 0.776 169 P CB 0.705 32.434 31.700 0.047 0.000 0.876 170 R N 1.480 121.917 120.500 -0.106 0.000 2.254 170 R HA 0.081 4.420 4.340 -0.000 0.000 0.195 170 R C 0.353 176.629 176.300 -0.040 0.000 0.957 170 R CA 0.702 56.753 56.100 -0.081 0.000 1.024 170 R CB -0.191 30.074 30.300 -0.059 0.000 0.952 170 R HN 0.236 nan 8.270 nan 0.000 0.484 171 D N 0.774 121.165 120.400 -0.015 0.000 2.367 171 D HA 0.080 4.720 4.640 -0.000 0.000 0.207 171 D C 0.513 176.809 176.300 -0.006 0.000 1.034 171 D CA 0.534 54.531 54.000 -0.005 0.000 0.861 171 D CB 0.760 41.566 40.800 0.011 0.000 0.943 171 D HN 0.378 nan 8.370 nan 0.000 0.515 172 c N -1.767 116.828 118.600 -0.008 0.000 3.311 172 c HA 0.639 5.208 4.570 -0.000 0.000 0.325 172 c C -0.517 173.565 174.090 -0.015 0.000 1.352 172 c CA -1.082 55.242 56.329 -0.007 0.000 1.308 172 c CB 1.223 43.736 42.510 0.005 0.000 1.619 172 c HN -0.134 nan 8.230 nan 0.000 0.469 173 V N 2.496 122.399 119.914 -0.018 0.000 2.364 173 V HA 0.534 4.654 4.120 -0.000 0.000 0.272 173 V C 0.674 176.754 176.094 -0.023 0.000 1.036 173 V CA 0.385 62.672 62.300 -0.022 0.000 0.880 173 V CB 1.178 32.985 31.823 -0.027 0.000 0.991 173 V HN 1.025 nan 8.190 nan 0.000 0.460 174 S N 6.850 122.545 115.700 -0.007 0.000 2.537 174 S HA 0.394 4.864 4.470 -0.000 0.000 0.275 174 S C -0.886 173.663 174.600 -0.084 0.000 1.272 174 S CA -1.173 57.018 58.200 -0.016 0.000 1.050 174 S CB 1.276 64.527 63.200 0.085 0.000 0.961 174 S HN 0.708 nan 8.310 nan 0.000 0.496 175 P HA 0.073 nan 4.420 nan 0.000 0.245 175 P C -0.527 176.607 177.300 -0.277 0.000 1.206 175 P CA 0.325 63.254 63.100 -0.285 0.000 0.781 175 P CB -0.031 31.443 31.700 -0.377 0.000 0.994 176 H N 1.385 120.477 119.070 0.037 0.000 2.741 176 H HA 0.318 4.874 4.556 -0.000 0.000 0.282 176 H C 0.154 175.549 175.328 0.113 0.000 1.122 176 H CA -0.295 55.785 56.048 0.054 0.000 1.293 176 H CB 0.591 30.383 29.762 0.050 0.000 1.415 176 H HN 0.075 nan 8.280 nan 0.000 0.472 177 K N 3.353 123.874 120.400 0.201 0.000 2.300 177 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 177 K C -0.550 176.216 176.600 0.276 0.000 1.083 177 K CA -0.454 55.987 56.287 0.258 0.000 0.958 177 K CB 1.227 33.799 32.500 0.119 0.000 1.318 177 K HN 0.204 nan 8.250 nan 0.000 0.448 178 V N 2.000 122.106 119.914 0.319 0.000 2.398 178 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 178 V C 0.008 176.061 176.094 -0.068 0.000 1.026 178 V CA -1.050 61.307 62.300 0.095 0.000 0.868 178 V CB 1.398 33.295 31.823 0.124 0.000 0.982 178 V HN 0.716 nan 8.190 nan 0.000 0.443 179 A N 6.359 128.803 122.820 -0.627 0.000 2.271 179 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 179 A C -0.436 176.964 177.584 -0.306 0.000 1.245 179 A CA -0.481 51.092 52.037 -0.772 0.000 0.857 179 A CB 0.287 18.474 19.000 -1.354 0.000 1.175 179 A HN 0.808 nan 8.150 nan 0.000 0.512 180 I N 4.268 124.828 120.570 -0.016 0.000 2.304 180 I HA 0.250 4.419 4.170 -0.000 0.000 0.291 180 I C -0.636 175.507 176.117 0.042 0.000 1.018 180 I CA -0.411 60.910 61.300 0.035 0.000 1.260 180 I CB 0.980 39.100 38.000 0.199 0.000 1.390 180 I HN 0.405 nan 8.210 nan 0.000 0.475 181 I N 7.815 128.361 120.570 -0.041 0.000 2.339 181 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 181 I C -0.030 176.124 176.117 0.061 0.000 0.994 181 I CA -0.512 60.813 61.300 0.042 0.000 1.191 181 I CB 1.358 39.402 38.000 0.074 0.000 1.343 181 I HN 0.429 nan 8.210 nan 0.000 0.458 182 I N 8.239 128.813 120.570 0.006 0.000 2.382 182 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 182 I C -2.256 173.929 176.117 0.114 0.000 1.002 182 I CA -1.868 59.414 61.300 -0.030 0.000 1.135 182 I CB 2.348 40.172 38.000 -0.293 0.000 1.288 182 I HN 0.271 nan 8.210 nan 0.000 0.448 183 P HA 0.226 nan 4.420 nan 0.000 0.276 183 P C -1.149 176.415 177.300 0.440 0.000 1.230 183 P CA 0.058 63.328 63.100 0.283 0.000 0.776 183 P CB 1.096 32.961 31.700 0.275 0.000 0.888 184 F N 2.768 122.892 119.950 0.290 0.000 2.641 184 F HA 0.624 5.151 4.527 -0.000 0.000 0.308 184 F C -1.169 174.817 175.800 0.309 0.000 1.105 184 F CA -0.816 57.324 58.000 0.234 0.000 0.964 184 F CB 2.224 41.274 39.000 0.083 0.000 1.294 184 F HN 0.328 nan 8.300 nan 0.000 0.442 185 R N 4.680 124.899 120.500 -0.468 0.000 2.868 185 R HA 0.201 4.541 4.340 -0.000 0.000 0.262 185 R C -0.990 174.880 176.300 -0.718 0.000 1.163 185 R CA -0.219 55.667 56.100 -0.356 0.000 1.105 185 R CB 0.928 31.298 30.300 0.116 0.000 1.270 185 R HN 0.974 nan 8.270 nan 0.000 0.437 186 N N 2.756 121.089 118.700 -0.612 0.000 2.725 186 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 186 N C -0.720 174.450 175.510 -0.567 0.000 1.031 186 N CA 0.404 53.203 53.050 -0.418 0.000 0.720 186 N CB 0.050 38.387 38.487 -0.249 0.000 0.930 186 N HN 0.539 nan 8.380 nan 0.000 0.543 187 R N 0.796 120.780 120.500 -0.860 0.000 2.698 187 R HA 0.067 4.406 4.340 -0.000 0.000 0.422 187 R C 0.988 177.265 176.300 -0.039 0.000 1.073 187 R CA -0.301 55.468 56.100 -0.552 0.000 1.054 187 R CB 0.488 30.438 30.300 -0.584 0.000 1.373 187 R HN 0.374 nan 8.270 nan 0.000 0.593 188 Q N 1.464 121.320 119.800 0.092 0.000 2.096 188 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 188 Q C 1.746 177.801 176.000 0.091 0.000 0.982 188 Q CA 1.984 57.911 55.803 0.207 0.000 0.850 188 Q CB 0.162 28.984 28.738 0.139 0.000 0.901 188 Q HN 0.447 nan 8.270 nan 0.000 0.422 189 E N -1.241 118.969 120.200 0.018 0.000 2.051 189 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 189 E C 1.811 178.542 176.600 0.217 0.000 0.991 189 E CA 1.263 57.694 56.400 0.051 0.000 0.799 189 E CB -0.178 29.552 29.700 0.051 0.000 0.748 189 E HN 0.679 nan 8.360 nan 0.000 0.449 190 H N -0.379 118.762 119.070 0.119 0.000 2.353 190 H HA -0.137 4.419 4.556 -0.001 0.000 0.300 190 H C 2.293 177.758 175.328 0.229 0.000 1.090 190 H CA 0.860 57.008 56.048 0.167 0.000 1.327 190 H CB 0.081 29.854 29.762 0.019 0.000 1.383 190 H HN 0.175 nan 8.280 nan 0.000 0.508 191 L N 1.843 123.249 121.223 0.305 0.000 2.079 191 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 191 L C 1.829 178.810 176.870 0.184 0.000 1.081 191 L CA 1.665 56.622 54.840 0.196 0.000 0.752 191 L CB -0.306 41.773 42.059 0.035 0.000 0.896 191 L HN 0.041 nan 8.230 nan 0.000 0.433 192 K N -1.562 118.899 120.400 0.101 0.000 2.057 192 K HA -0.187 4.132 4.320 -0.000 0.000 0.207 192 K C 2.073 178.722 176.600 0.082 0.000 1.049 192 K CA 2.047 58.342 56.287 0.013 0.000 0.931 192 K CB -0.446 31.963 32.500 -0.151 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 Y N -0.878 119.577 120.300 0.258 0.000 2.200 193 Y HA -0.250 4.300 4.550 -0.000 0.000 0.290 193 Y C 2.324 178.503 175.900 0.465 0.000 1.137 193 Y CA 0.985 59.310 58.100 0.375 0.000 1.163 193 Y CB -0.260 38.461 38.460 0.436 0.000 0.988 193 Y HN 0.227 nan 8.280 nan 0.000 0.518 194 W N 0.789 122.311 121.300 0.370 0.000 2.335 194 W HA -0.249 4.410 4.660 -0.001 0.000 0.311 194 W C 1.799 178.423 176.519 0.175 0.000 1.213 194 W CA 1.951 59.447 57.345 0.251 0.000 1.274 194 W CB -0.430 29.110 29.460 0.133 0.000 1.148 194 W HN -0.030 nan 8.180 nan 0.000 0.498 195 L N -0.872 120.645 121.223 0.491 0.000 2.046 195 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 195 L C 2.413 179.408 176.870 0.209 0.000 1.077 195 L CA 1.618 56.681 54.840 0.371 0.000 0.747 195 L CB -1.432 40.870 42.059 0.405 0.000 0.896 195 L HN 0.082 nan 8.230 nan 0.000 0.432 196 Y N -0.139 120.189 120.300 0.045 0.000 2.128 196 Y HA -0.329 4.220 4.550 -0.001 0.000 0.284 196 Y C 2.299 178.059 175.900 -0.233 0.000 1.154 196 Y CA 1.675 59.700 58.100 -0.124 0.000 1.149 196 Y CB -0.424 37.892 38.460 -0.240 0.000 0.976 196 Y HN 0.057 nan 8.280 nan 0.000 0.505 197 Y N -1.673 118.565 120.300 -0.104 0.000 2.301 197 Y HA -0.118 4.432 4.550 -0.000 0.000 0.295 197 Y C 2.311 177.955 175.900 -0.426 0.000 1.119 197 Y CA 0.387 58.315 58.100 -0.287 0.000 1.162 197 Y CB -0.165 38.223 38.460 -0.120 0.000 1.046 197 Y HN 0.062 nan 8.280 nan 0.000 0.538 198 L N -0.516 120.420 121.223 -0.477 0.000 2.072 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.205 198 L C 2.279 178.817 176.870 -0.553 0.000 1.079 198 L CA 1.792 56.165 54.840 -0.777 0.000 0.752 198 L CB -1.390 39.697 42.059 -1.619 0.000 0.906 198 L HN 0.390 nan 8.230 nan 0.000 0.436 199 H N -0.033 118.836 119.070 -0.335 0.000 2.319 199 H HA -0.127 4.428 4.556 -0.000 0.000 0.297 199 H C -0.292 174.897 175.328 -0.232 0.000 1.097 199 H CA 1.894 57.832 56.048 -0.183 0.000 1.285 199 H CB -1.385 28.354 29.762 -0.038 0.000 1.368 199 H HN 0.252 nan 8.280 nan 0.000 0.495 200 P HA -0.113 nan 4.420 nan 0.000 0.216 200 P C 2.026 179.208 177.300 -0.197 0.000 1.153 200 P CA 0.890 63.887 63.100 -0.172 0.000 0.848 200 P CB 0.059 31.636 31.700 -0.204 0.000 0.787 201 V N -0.469 119.294 119.914 -0.250 0.000 2.295 201 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 201 V C 2.412 178.331 176.094 -0.291 0.000 1.049 201 V CA 1.693 63.833 62.300 -0.266 0.000 1.024 201 V CB -1.323 30.288 31.823 -0.354 0.000 0.648 201 V HN 0.060 nan 8.190 nan 0.000 0.447 202 L N -0.578 120.398 121.223 -0.411 0.000 2.083 202 L HA -0.237 4.102 4.340 -0.000 0.000 0.209 202 L C 2.644 179.379 176.870 -0.225 0.000 1.083 202 L CA 1.615 56.170 54.840 -0.475 0.000 0.752 202 L CB -0.675 40.752 42.059 -1.052 0.000 0.899 202 L HN 0.363 nan 8.230 nan 0.000 0.433 203 Q N -0.322 119.356 119.800 -0.204 0.000 2.119 203 Q HA -0.143 4.196 4.340 -0.000 0.000 0.201 203 Q C 2.368 178.313 176.000 -0.090 0.000 0.972 203 Q CA 1.119 56.754 55.803 -0.280 0.000 0.847 203 Q CB -0.059 28.335 28.738 -0.575 0.000 0.903 203 Q HN 0.407 nan 8.270 nan 0.000 0.433 204 R N 0.553 120.994 120.500 -0.098 0.000 2.152 204 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 204 R C 1.741 178.035 176.300 -0.009 0.000 1.117 204 R CA 0.957 57.031 56.100 -0.043 0.000 0.981 204 R CB -0.011 30.254 30.300 -0.059 0.000 0.870 204 R HN 0.396 nan 8.270 nan 0.000 0.451 205 Q N 0.475 120.264 119.800 -0.018 0.000 2.482 205 Q HA -0.033 4.307 4.340 -0.000 0.000 0.209 205 Q C -0.257 175.803 176.000 0.099 0.000 0.961 205 Q CA 0.096 55.909 55.803 0.016 0.000 0.945 205 Q CB 0.337 29.064 28.738 -0.018 0.000 1.012 205 Q HN 0.263 nan 8.270 nan 0.000 0.515 206 Q N 0.195 120.086 119.800 0.151 0.000 2.468 206 Q HA -0.195 4.144 4.340 -0.000 0.000 0.289 206 Q C -0.906 175.270 176.000 0.293 0.000 1.299 206 Q CA 0.314 56.259 55.803 0.237 0.000 0.838 206 Q CB -1.899 26.934 28.738 0.159 0.000 1.195 206 Q HN 0.418 nan 8.270 nan 0.000 0.456 207 L N -0.031 121.414 121.223 0.370 0.000 2.379 207 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 207 L C 0.559 177.729 176.870 0.501 0.000 1.084 207 L CA -0.758 54.328 54.840 0.411 0.000 0.802 207 L CB 0.708 42.978 42.059 0.352 0.000 1.175 207 L HN -0.018 nan 8.230 nan 0.000 0.448 208 D N 1.772 122.389 120.400 0.363 0.000 2.467 208 D HA 0.259 4.899 4.640 -0.000 0.000 0.220 208 D C -1.072 175.445 176.300 0.360 0.000 1.103 208 D CA -0.126 54.014 54.000 0.234 0.000 0.886 208 D CB 0.153 41.060 40.800 0.180 0.000 1.025 208 D HN 0.330 nan 8.370 nan 0.000 0.514 209 Y N 0.655 121.110 120.300 0.257 0.000 2.634 209 Y HA 0.860 5.410 4.550 -0.000 0.000 0.340 209 Y C -0.366 175.706 175.900 0.286 0.000 1.058 209 Y CA -1.392 56.882 58.100 0.289 0.000 1.081 209 Y CB 1.355 39.951 38.460 0.226 0.000 1.295 209 Y HN 0.201 nan 8.280 nan 0.000 0.487 210 G N 1.724 110.802 108.800 0.464 0.000 2.682 210 G HA2 0.601 4.561 3.960 -0.000 0.000 0.300 210 G HA3 0.601 4.561 3.960 -0.000 0.000 0.300 210 G C -2.044 172.995 174.900 0.232 0.000 1.391 210 G CA -0.926 44.341 45.100 0.277 0.000 0.990 210 G HN 0.527 nan 8.290 nan 0.000 0.501 211 I N 1.247 121.856 120.570 0.065 0.000 2.359 211 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 211 I C -1.060 174.883 176.117 -0.289 0.000 0.987 211 I CA -1.425 59.907 61.300 0.052 0.000 1.225 211 I CB 0.938 39.063 38.000 0.208 0.000 1.366 211 I HN 0.372 nan 8.210 nan 0.000 0.466 212 Y N 4.726 125.044 120.300 0.030 0.000 2.326 212 Y HA 0.455 5.005 4.550 -0.001 0.000 0.329 212 Y C 0.001 175.884 175.900 -0.028 0.000 0.973 212 Y CA -0.883 57.234 58.100 0.028 0.000 1.162 212 Y CB 2.001 40.461 38.460 0.000 0.000 1.147 212 Y HN 0.187 nan 8.280 nan 0.000 0.456 213 V N 5.667 125.633 119.914 0.088 0.000 2.350 213 V HA 0.315 4.434 4.120 -0.000 0.000 0.276 213 V C -0.253 175.872 176.094 0.051 0.000 1.028 213 V CA -0.655 61.611 62.300 -0.057 0.000 0.860 213 V CB 0.967 32.611 31.823 -0.298 0.000 0.990 213 V HN 0.500 nan 8.190 nan 0.000 0.453 214 I N 4.484 125.114 120.570 0.101 0.000 2.282 214 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 214 I C 0.288 176.526 176.117 0.202 0.000 1.090 214 I CA -0.384 60.991 61.300 0.126 0.000 1.231 214 I CB 0.402 38.458 38.000 0.092 0.000 1.434 214 I HN 0.568 nan 8.210 nan 0.000 0.487 215 N N 5.443 124.270 118.700 0.212 0.000 2.411 215 N HA 0.038 4.778 4.740 -0.000 0.000 0.259 215 N C -0.065 175.596 175.510 0.252 0.000 1.103 215 N CA -0.081 53.175 53.050 0.343 0.000 0.954 215 N CB 0.765 39.440 38.487 0.312 0.000 1.085 215 N HN 0.507 nan 8.380 nan 0.000 0.485 216 Q N 3.087 123.050 119.800 0.271 0.000 2.296 216 Q HA 0.355 4.695 4.340 -0.000 0.000 0.263 216 Q C -0.463 175.653 176.000 0.193 0.000 1.026 216 Q CA -0.705 55.207 55.803 0.182 0.000 0.912 216 Q CB 0.456 29.282 28.738 0.147 0.000 1.198 216 Q HN 0.730 nan 8.270 nan 0.000 0.407 217 A N 3.661 126.575 122.820 0.158 0.000 2.406 217 A HA 0.613 4.933 4.320 -0.000 0.000 0.243 217 A C 0.682 178.348 177.584 0.137 0.000 1.082 217 A CA 0.560 52.683 52.037 0.144 0.000 0.786 217 A CB -0.146 18.930 19.000 0.125 0.000 1.029 217 A HN 1.212 nan 8.150 nan 0.000 0.495 218 G N 0.291 109.162 108.800 0.119 0.000 2.782 218 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.228 218 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.228 218 G C -0.377 174.591 174.900 0.112 0.000 1.372 218 G CA 0.111 45.274 45.100 0.105 0.000 0.862 218 G HN 0.855 nan 8.290 nan 0.000 0.547 219 D N 0.644 121.102 120.400 0.096 0.000 2.720 219 D HA 0.265 4.905 4.640 -0.000 0.000 0.285 219 D C 1.155 177.514 176.300 0.097 0.000 1.359 219 D CA 0.735 54.791 54.000 0.094 0.000 0.818 219 D CB 0.466 41.305 40.800 0.066 0.000 1.108 219 D HN 0.773 nan 8.370 nan 0.000 0.474 220 T N -2.015 112.608 114.554 0.115 0.000 2.884 220 T HA 0.413 4.762 4.350 -0.000 0.000 0.277 220 T C 0.799 175.603 174.700 0.173 0.000 0.976 220 T CA -0.746 61.416 62.100 0.103 0.000 0.956 220 T CB 1.709 70.611 68.868 0.056 0.000 1.113 220 T HN 0.030 nan 8.240 nan 0.000 0.554 221 I N 1.346 122.014 120.570 0.163 0.000 2.996 221 I HA 0.045 4.215 4.170 -0.000 0.000 0.310 221 I C -0.073 176.303 176.117 0.431 0.000 1.225 221 I CA -0.177 61.287 61.300 0.273 0.000 1.442 221 I CB -0.019 38.122 38.000 0.234 0.000 1.334 221 I HN 0.559 nan 8.210 nan 0.000 0.550 222 F N 8.445 128.541 119.950 0.243 0.000 2.506 222 F HA 0.151 4.678 4.527 -0.000 0.000 0.351 222 F C 0.551 176.480 175.800 0.215 0.000 1.136 222 F CA 0.148 58.273 58.000 0.208 0.000 1.298 222 F CB 0.299 39.384 39.000 0.141 0.000 1.145 222 F HN 0.506 nan 8.300 nan 0.000 0.593 223 N N 5.040 123.424 118.700 -0.526 0.000 2.727 223 N HA 0.130 4.870 4.740 -0.000 0.000 0.252 223 N C 0.841 175.984 175.510 -0.612 0.000 1.283 223 N CA -0.302 52.448 53.050 -0.500 0.000 0.782 223 N CB 0.370 38.419 38.487 -0.731 0.000 1.199 223 N HN 0.856 nan 8.380 nan 0.000 0.520 224 R N 1.862 122.125 120.500 -0.396 0.000 2.112 224 R HA -0.173 4.166 4.340 -0.000 0.000 0.242 224 R C 1.529 177.743 176.300 -0.144 0.000 1.137 224 R CA 2.351 58.349 56.100 -0.170 0.000 0.944 224 R CB -0.083 30.285 30.300 0.114 0.000 0.857 224 R HN 0.436 nan 8.270 nan 0.000 0.435 225 A N 0.772 123.494 122.820 -0.164 0.000 1.930 225 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 225 A C 2.099 179.648 177.584 -0.059 0.000 1.175 225 A CA 1.613 53.590 52.037 -0.100 0.000 0.627 225 A CB -0.444 18.449 19.000 -0.178 0.000 0.815 225 A HN 0.443 nan 8.150 nan 0.000 0.443 226 K N -0.273 120.013 120.400 -0.190 0.000 2.097 226 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 226 K C 1.788 178.311 176.600 -0.128 0.000 1.050 226 K CA 1.129 57.314 56.287 -0.170 0.000 0.938 226 K CB -0.290 32.038 32.500 -0.287 0.000 0.718 226 K HN 0.480 nan 8.250 nan 0.000 0.442 227 L N 0.925 122.053 121.223 -0.159 0.000 2.083 227 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 227 L C 2.289 179.155 176.870 -0.008 0.000 1.083 227 L CA 0.965 55.739 54.840 -0.109 0.000 0.752 227 L CB -0.402 41.584 42.059 -0.122 0.000 0.899 227 L HN 0.213 nan 8.230 nan 0.000 0.433 228 L N -0.413 120.853 121.223 0.072 0.000 2.046 228 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 228 L C 2.357 179.317 176.870 0.150 0.000 1.077 228 L CA 1.024 55.995 54.840 0.218 0.000 0.747 228 L CB -0.694 41.550 42.059 0.307 0.000 0.896 228 L HN 0.365 nan 8.230 nan 0.000 0.432 229 N N -0.149 118.593 118.700 0.070 0.000 2.166 229 N HA -0.133 4.606 4.740 -0.000 0.000 0.186 229 N C 1.909 177.439 175.510 0.032 0.000 1.019 229 N CA 1.093 54.188 53.050 0.076 0.000 0.856 229 N CB -0.410 38.104 38.487 0.045 0.000 0.993 229 N HN 0.091 nan 8.380 nan 0.000 0.426 230 V N 0.839 120.673 119.914 -0.134 0.000 2.287 230 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 230 V C 2.432 178.414 176.094 -0.187 0.000 1.053 230 V CA 2.084 64.140 62.300 -0.407 0.000 1.027 230 V CB -1.267 30.212 31.823 -0.574 0.000 0.646 230 V HN 0.348 nan 8.190 nan 0.000 0.447 231 G N -0.842 107.920 108.800 -0.063 0.000 2.446 231 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.217 231 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.217 231 G C 1.565 176.408 174.900 -0.094 0.000 1.168 231 G CA 1.130 46.206 45.100 -0.040 0.000 0.771 231 G HN 0.509 nan 8.290 nan 0.000 0.551 232 F N 1.237 121.042 119.950 -0.241 0.000 2.069 232 F HA -0.103 4.423 4.527 -0.000 0.000 0.298 232 F C 2.957 178.572 175.800 -0.308 0.000 1.113 232 F CA 2.229 59.913 58.000 -0.526 0.000 1.214 232 F CB -0.219 38.210 39.000 -0.952 0.000 0.978 232 F HN 0.159 nan 8.300 nan 0.000 0.474 233 Q N -0.120 119.663 119.800 -0.029 0.000 2.084 233 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 233 Q C 2.112 178.074 176.000 -0.062 0.000 0.978 233 Q CA 1.564 57.355 55.803 -0.021 0.000 0.844 233 Q CB -0.256 28.627 28.738 0.240 0.000 0.898 233 Q HN 0.490 nan 8.270 nan 0.000 0.426 234 E N 0.436 120.605 120.200 -0.051 0.000 2.107 234 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 234 E C 1.905 178.435 176.600 -0.117 0.000 0.982 234 E CA 0.906 57.290 56.400 -0.027 0.000 0.809 234 E CB -0.155 29.546 29.700 0.002 0.000 0.756 234 E HN 0.294 nan 8.360 nan 0.000 0.459 235 A N 1.343 123.966 122.820 -0.328 0.000 1.933 235 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 235 A C 2.319 179.921 177.584 0.030 0.000 1.175 235 A CA 0.900 52.646 52.037 -0.485 0.000 0.628 235 A CB -0.697 17.754 19.000 -0.915 0.000 0.814 235 A HN 0.183 nan 8.150 nan 0.000 0.444 236 L N -0.900 120.302 121.223 -0.035 0.000 2.265 236 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 236 L C 2.280 179.165 176.870 0.024 0.000 1.117 236 L CA 1.267 56.112 54.840 0.008 0.000 0.782 236 L CB -0.298 41.642 42.059 -0.198 0.000 0.914 236 L HN 0.389 nan 8.230 nan 0.000 0.441 237 K N -0.561 119.858 120.400 0.031 0.000 2.296 237 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 237 K C 1.224 177.876 176.600 0.087 0.000 1.048 237 K CA 0.749 57.066 56.287 0.051 0.000 0.966 237 K CB 0.078 32.613 32.500 0.058 0.000 0.754 237 K HN 0.227 nan 8.250 nan 0.000 0.466 238 D N -1.004 119.487 120.400 0.152 0.000 2.216 238 D HA -0.004 4.635 4.640 -0.000 0.000 0.208 238 D C -0.265 176.144 176.300 0.181 0.000 0.960 238 D CA 0.986 55.105 54.000 0.198 0.000 0.861 238 D CB 0.325 41.343 40.800 0.365 0.000 0.985 238 D HN -0.002 nan 8.370 nan 0.000 0.493 239 Y N -0.378 119.855 120.300 -0.112 0.000 2.641 239 Y HA 0.187 4.737 4.550 -0.001 0.000 0.333 239 Y C -1.485 174.194 175.900 -0.369 0.000 1.174 239 Y CA -1.434 56.459 58.100 -0.346 0.000 1.057 239 Y CB 1.395 39.444 38.460 -0.685 0.000 1.322 239 Y HN -0.324 nan 8.280 nan 0.000 0.457 240 D N 2.450 122.357 120.400 -0.821 0.000 2.767 240 D HA 0.093 4.733 4.640 -0.000 0.000 0.231 240 D C -0.961 175.012 176.300 -0.545 0.000 1.105 240 D CA 0.431 54.087 54.000 -0.574 0.000 1.024 240 D CB -1.053 39.438 40.800 -0.515 0.000 1.123 240 D HN 0.352 nan 8.370 nan 0.000 0.470 241 Y N -0.200 119.968 120.300 -0.220 0.000 2.480 241 Y HA 0.127 4.677 4.550 -0.000 0.000 0.338 241 Y C 2.122 177.914 175.900 -0.180 0.000 1.220 241 Y CA 0.220 58.191 58.100 -0.215 0.000 1.430 241 Y CB 1.067 39.296 38.460 -0.386 0.000 1.311 241 Y HN 0.196 nan 8.280 nan 0.000 0.575 242 T N -2.540 112.014 114.554 -0.000 0.000 3.111 242 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 242 T C -0.350 174.408 174.700 0.096 0.000 0.983 242 T CA -0.325 61.830 62.100 0.091 0.000 0.900 242 T CB -0.380 68.528 68.868 0.066 0.000 1.132 242 T HN 0.576 nan 8.240 nan 0.000 0.531 243 c N 1.147 119.652 118.600 -0.158 0.000 2.686 243 c HA 0.825 5.394 4.570 -0.000 0.000 0.318 243 c C -2.137 171.588 174.090 -0.609 0.000 1.160 243 c CA -1.148 55.114 56.329 -0.112 0.000 1.396 243 c CB 0.247 42.763 42.510 0.010 0.000 1.924 243 c HN 0.475 nan 8.230 nan 0.000 0.471 244 F N 4.568 124.483 119.950 -0.058 0.000 2.507 244 F HA 0.558 5.084 4.527 -0.001 0.000 0.328 244 F C 0.054 175.576 175.800 -0.464 0.000 1.136 244 F CA -0.706 57.080 58.000 -0.357 0.000 0.930 244 F CB 1.956 40.648 39.000 -0.513 0.000 1.166 244 F HN 0.333 nan 8.300 nan 0.000 0.436 245 V N 4.474 124.176 119.914 -0.355 0.000 2.370 245 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 245 V C -0.597 175.283 176.094 -0.357 0.000 1.029 245 V CA -0.723 61.441 62.300 -0.226 0.000 0.870 245 V CB 0.963 32.755 31.823 -0.052 0.000 0.984 245 V HN 0.471 nan 8.190 nan 0.000 0.451 246 F N 3.360 123.392 119.950 0.136 0.000 2.388 246 F HA 0.592 5.119 4.527 -0.001 0.000 0.358 246 F C 0.525 176.373 175.800 0.080 0.000 1.122 246 F CA -0.126 57.959 58.000 0.142 0.000 1.056 246 F CB 1.827 40.969 39.000 0.237 0.000 1.155 246 F HN 0.429 nan 8.300 nan 0.000 0.461 247 S N 2.721 118.548 115.700 0.212 0.000 2.557 247 S HA 0.384 4.854 4.470 -0.000 0.000 0.291 247 S C -0.917 173.768 174.600 0.141 0.000 1.116 247 S CA -0.979 57.337 58.200 0.192 0.000 0.992 247 S CB 0.736 64.126 63.200 0.318 0.000 1.028 247 S HN 0.481 nan 8.310 nan 0.000 0.484 248 D N 2.575 123.076 120.400 0.168 0.000 2.400 248 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 248 D C 1.293 177.664 176.300 0.117 0.000 1.157 248 D CA -0.088 54.005 54.000 0.155 0.000 0.889 248 D CB 1.204 42.122 40.800 0.197 0.000 1.199 248 D HN 0.311 nan 8.370 nan 0.000 0.436 249 V N 1.170 121.126 119.914 0.070 0.000 3.141 249 V HA -0.163 3.956 4.120 -0.000 0.000 0.265 249 V C 0.629 176.824 176.094 0.169 0.000 1.126 249 V CA 1.444 63.754 62.300 0.016 0.000 1.141 249 V CB -0.316 31.567 31.823 0.099 0.000 0.743 249 V HN 0.499 nan 8.190 nan 0.000 0.492 250 D N -0.805 119.658 120.400 0.104 0.000 2.463 250 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 250 D C 0.029 176.302 176.300 -0.044 0.000 1.174 250 D CA -0.045 53.879 54.000 -0.127 0.000 0.829 250 D CB -0.252 40.300 40.800 -0.413 0.000 0.993 250 D HN 0.386 nan 8.370 nan 0.000 0.497 251 L N 0.890 122.243 121.223 0.216 0.000 2.325 251 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 251 L C -0.755 176.267 176.870 0.254 0.000 1.004 251 L CA -0.912 54.066 54.840 0.228 0.000 0.823 251 L CB 1.923 44.141 42.059 0.266 0.000 1.236 251 L HN -0.067 nan 8.230 nan 0.000 0.415 252 I N 4.874 125.539 120.570 0.159 0.000 2.418 252 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 252 I C -2.256 173.872 176.117 0.018 0.000 1.008 252 I CA -2.322 59.010 61.300 0.054 0.000 1.104 252 I CB 1.870 39.901 38.000 0.050 0.000 1.264 252 I HN 0.289 nan 8.210 nan 0.000 0.438 253 P HA 0.288 nan 4.420 nan 0.000 0.275 253 P C 0.012 177.272 177.300 -0.067 0.000 1.228 253 P CA -0.338 62.772 63.100 0.016 0.000 0.786 253 P CB 1.276 33.010 31.700 0.057 0.000 0.927 254 M N 0.370 119.949 119.600 -0.035 0.000 2.371 254 M HA 0.137 4.616 4.480 -0.000 0.000 0.246 254 M C 0.625 176.890 176.300 -0.059 0.000 1.103 254 M CA 0.407 55.664 55.300 -0.071 0.000 1.010 254 M CB 0.044 32.617 32.600 -0.045 0.000 1.457 254 M HN 0.322 nan 8.290 nan 0.000 0.486 255 N N 1.083 119.765 118.700 -0.030 0.000 2.454 255 N HA 0.058 4.798 4.740 -0.000 0.000 0.291 255 N C -0.789 174.740 175.510 0.033 0.000 1.079 255 N CA -0.085 52.951 53.050 -0.022 0.000 0.893 255 N CB 1.436 39.900 38.487 -0.038 0.000 1.512 255 N HN 0.063 nan 8.380 nan 0.000 0.497 256 D N 1.696 122.130 120.400 0.057 0.000 2.378 256 D HA -0.075 4.564 4.640 -0.000 0.000 0.227 256 D C 0.548 176.953 176.300 0.175 0.000 1.012 256 D CA 0.861 54.903 54.000 0.070 0.000 0.905 256 D CB -0.085 40.724 40.800 0.015 0.000 0.895 256 D HN 0.480 nan 8.370 nan 0.000 0.532 257 H N -0.372 118.706 119.070 0.013 0.000 2.555 257 H HA 0.137 4.692 4.556 -0.000 0.000 0.269 257 H C 0.237 175.608 175.328 0.070 0.000 0.988 257 H CA 0.081 56.152 56.048 0.038 0.000 1.178 257 H CB -0.379 29.402 29.762 0.032 0.000 1.373 257 H HN 0.059 nan 8.280 nan 0.000 0.588 258 N N 1.677 120.494 118.700 0.195 0.000 2.448 258 N HA 0.139 4.879 4.740 -0.000 0.000 0.250 258 N C -0.680 174.982 175.510 0.253 0.000 1.136 258 N CA -0.084 53.076 53.050 0.183 0.000 0.953 258 N CB -0.002 38.586 38.487 0.168 0.000 1.251 258 N HN 0.208 nan 8.380 nan 0.000 0.502 259 A N 3.817 126.781 122.820 0.240 0.000 2.492 259 A HA 0.061 4.380 4.320 -0.000 0.000 0.254 259 A C -0.450 177.308 177.584 0.291 0.000 1.091 259 A CA 0.092 52.281 52.037 0.254 0.000 0.768 259 A CB -0.262 18.900 19.000 0.269 0.000 1.028 259 A HN 0.657 nan 8.150 nan 0.000 0.498 260 Y N 2.837 123.141 120.300 0.006 0.000 2.880 260 Y HA 0.358 4.908 4.550 -0.001 0.000 0.386 260 Y C 0.785 176.670 175.900 -0.025 0.000 1.172 260 Y CA -0.241 57.859 58.100 0.000 0.000 1.770 260 Y CB -0.309 38.118 38.460 -0.055 0.000 1.809 260 Y HN 0.868 nan 8.280 nan 0.000 0.472 261 R N -2.080 118.457 120.500 0.061 0.000 2.781 261 R HA 0.729 5.069 4.340 -0.000 0.000 0.268 261 R C -1.445 174.882 176.300 0.044 0.000 1.047 261 R CA -0.766 55.295 56.100 -0.064 0.000 0.925 261 R CB -0.003 30.033 30.300 -0.441 0.000 1.246 261 R HN 0.044 nan 8.270 nan 0.000 0.456 262 c N 0.257 118.859 118.600 0.003 0.000 2.382 262 c HA 0.763 5.333 4.570 -0.000 0.000 0.363 262 c C -0.412 173.670 174.090 -0.014 0.000 1.213 262 c CA -0.160 56.267 56.329 0.163 0.000 2.363 262 c CB -0.226 42.392 42.510 0.181 0.000 2.397 262 c HN 0.544 nan 8.230 nan 0.000 0.573 263 F N -0.157 119.857 119.950 0.106 0.000 2.740 263 F HA 0.380 4.906 4.527 -0.000 0.000 0.357 263 F C 1.583 177.444 175.800 0.103 0.000 1.141 263 F CA -0.586 57.474 58.000 0.100 0.000 1.044 263 F CB 0.615 39.666 39.000 0.085 0.000 1.430 263 F HN 0.567 nan 8.300 nan 0.000 0.518 264 S N -0.985 114.885 115.700 0.284 0.000 2.447 264 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 264 S C 0.327 175.024 174.600 0.162 0.000 1.006 264 S CA 0.721 59.028 58.200 0.178 0.000 0.957 264 S CB -0.250 63.033 63.200 0.139 0.000 0.773 264 S HN 0.517 nan 8.310 nan 0.000 0.507 265 Q N 0.891 120.805 119.800 0.190 0.000 2.433 265 Q HA 0.557 4.897 4.340 -0.000 0.000 0.279 265 Q C -3.096 173.007 176.000 0.172 0.000 1.105 265 Q CA -2.553 53.328 55.803 0.130 0.000 0.815 265 Q CB 1.326 30.108 28.738 0.074 0.000 1.403 265 Q HN 0.057 nan 8.270 nan 0.000 0.435 266 P HA 0.044 nan 4.420 nan 0.000 0.265 266 P C -0.577 176.875 177.300 0.254 0.000 1.187 266 P CA 0.152 63.388 63.100 0.226 0.000 0.766 266 P CB 0.481 32.246 31.700 0.108 0.000 0.820 267 R N 2.208 122.901 120.500 0.323 0.000 2.343 267 R HA 0.290 4.630 4.340 -0.000 0.000 0.320 267 R C -0.785 175.666 176.300 0.252 0.000 0.956 267 R CA -0.446 55.767 56.100 0.188 0.000 0.836 267 R CB 0.258 30.608 30.300 0.083 0.000 1.151 267 R HN 0.544 nan 8.270 nan 0.000 0.450 268 H N 5.532 124.670 119.070 0.112 0.000 2.552 268 H HA 0.249 4.805 4.556 -0.001 0.000 0.311 268 H C 0.345 175.613 175.328 -0.101 0.000 1.071 268 H CA -0.310 55.711 56.048 -0.044 0.000 1.307 268 H CB 0.987 30.805 29.762 0.093 0.000 1.416 268 H HN 0.673 nan 8.280 nan 0.000 0.464 269 I N 2.864 123.248 120.570 -0.311 0.000 2.810 269 I HA -0.113 4.057 4.170 -0.000 0.000 0.262 269 I C 1.225 177.147 176.117 -0.325 0.000 1.131 269 I CA 0.323 61.439 61.300 -0.306 0.000 1.453 269 I CB 0.174 37.955 38.000 -0.364 0.000 1.161 269 I HN 0.477 nan 8.210 nan 0.000 0.444 270 S N 1.903 117.363 115.700 -0.400 0.000 4.120 270 S HA 0.146 4.615 4.470 -0.000 0.000 0.196 270 S C 1.088 175.521 174.600 -0.278 0.000 1.447 270 S CA -0.403 57.675 58.200 -0.204 0.000 0.939 270 S CB -0.238 62.947 63.200 -0.025 0.000 1.496 270 S HN 0.287 nan 8.310 nan 0.000 0.460 271 V N -1.225 118.531 119.914 -0.263 0.000 2.788 271 V HA 0.498 4.617 4.120 -0.000 0.000 0.251 271 V C 0.972 177.101 176.094 0.058 0.000 1.068 271 V CA 0.738 62.965 62.300 -0.120 0.000 1.090 271 V CB -0.702 31.071 31.823 -0.083 0.000 0.710 271 V HN 0.845 nan 8.190 nan 0.000 0.467 272 A N 0.983 123.846 122.820 0.072 0.000 3.159 272 A HA 0.747 5.067 4.320 -0.000 0.000 0.330 272 A C -0.143 177.509 177.584 0.114 0.000 1.032 272 A CA -0.505 51.608 52.037 0.126 0.000 0.841 272 A CB -0.030 19.065 19.000 0.159 0.000 1.093 272 A HN 0.439 nan 8.150 nan 0.000 0.478 273 M N 1.382 121.020 119.600 0.063 0.000 2.233 273 M HA 0.144 4.624 4.480 -0.000 0.000 0.350 273 M C 1.123 177.203 176.300 -0.367 0.000 1.176 273 M CA -0.435 54.821 55.300 -0.073 0.000 1.150 273 M CB 0.845 33.394 32.600 -0.085 0.000 1.530 273 M HN 0.716 nan 8.290 nan 0.000 0.459 274 D N 2.642 122.746 120.400 -0.494 0.000 2.149 274 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 274 D C 1.359 177.246 176.300 -0.689 0.000 0.990 274 D CA 1.741 55.139 54.000 -1.003 0.000 0.839 274 D CB -0.475 40.027 40.800 -0.497 0.000 0.948 274 D HN 0.727 nan 8.370 nan 0.000 0.460 275 K N -0.140 119.944 120.400 -0.528 0.000 2.442 275 K HA -0.080 4.239 4.320 -0.000 0.000 0.198 275 K C 0.909 177.168 176.600 -0.568 0.000 1.044 275 K CA 0.752 56.700 56.287 -0.565 0.000 0.948 275 K CB -0.545 31.523 32.500 -0.720 0.000 0.762 275 K HN 0.251 nan 8.250 nan 0.000 0.472 276 F N 0.813 120.588 119.950 -0.291 0.000 2.708 276 F HA 0.314 4.840 4.527 -0.001 0.000 0.300 276 F C 0.827 176.498 175.800 -0.215 0.000 1.118 276 F CA -0.327 57.533 58.000 -0.233 0.000 1.307 276 F CB 1.282 40.136 39.000 -0.243 0.000 0.986 276 F HN 0.247 nan 8.300 nan 0.000 0.522 277 G N 0.250 108.936 108.800 -0.190 0.000 2.198 277 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.257 277 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.257 277 G C 0.253 175.152 174.900 -0.002 0.000 1.042 277 G CA -0.046 44.975 45.100 -0.132 0.000 0.791 277 G HN 0.479 nan 8.290 nan 0.000 0.502 278 F N -1.610 118.368 119.950 0.048 0.000 3.091 278 F HA -0.198 4.328 4.527 -0.001 0.000 0.288 278 F C 1.084 176.910 175.800 0.043 0.000 0.907 278 F CA 1.549 59.572 58.000 0.037 0.000 1.028 278 F CB -2.065 36.943 39.000 0.013 0.000 1.022 278 F HN 1.335 nan 8.300 nan 0.000 0.665 279 S N -1.882 113.900 115.700 0.136 0.000 2.672 279 S HA 0.816 5.286 4.470 -0.000 0.000 0.271 279 S C -0.634 173.999 174.600 0.054 0.000 1.171 279 S CA -1.492 56.767 58.200 0.098 0.000 0.817 279 S CB 1.742 64.988 63.200 0.077 0.000 1.150 279 S HN 0.241 nan 8.310 nan 0.000 0.478 280 L N 2.073 123.305 121.223 0.014 0.000 2.397 280 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 280 L C -1.037 175.684 176.870 -0.248 0.000 1.148 280 L CA -1.897 52.897 54.840 -0.076 0.000 0.825 280 L CB 0.741 42.794 42.059 -0.010 0.000 1.117 280 L HN 0.642 nan 8.230 nan 0.000 0.456 281 P HA -0.107 nan 4.420 nan 0.000 0.219 281 P C -0.784 176.423 177.300 -0.155 0.000 1.150 281 P CA 1.345 64.080 63.100 -0.610 0.000 0.814 281 P CB 0.122 31.020 31.700 -1.337 0.000 0.787 282 Y N -4.761 115.388 120.300 -0.250 0.000 2.592 282 Y HA 0.394 4.944 4.550 -0.001 0.000 0.334 282 Y C 1.062 176.906 175.900 -0.094 0.000 1.136 282 Y CA -1.285 56.727 58.100 -0.147 0.000 1.042 282 Y CB 0.290 38.659 38.460 -0.151 0.000 1.325 282 Y HN -0.284 nan 8.280 nan 0.000 0.457 283 V N -1.171 118.766 119.914 0.037 0.000 2.720 283 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 283 V C 0.889 176.911 176.094 -0.120 0.000 1.082 283 V CA 1.988 64.271 62.300 -0.028 0.000 1.101 283 V CB -0.606 31.219 31.823 0.003 0.000 0.693 283 V HN 0.931 nan 8.190 nan 0.000 0.479 284 Q N -0.834 118.853 119.800 -0.188 0.000 2.246 284 Q HA 0.216 4.555 4.340 -0.000 0.000 0.202 284 Q C 0.089 175.684 176.000 -0.675 0.000 0.883 284 Q CA -0.444 54.962 55.803 -0.663 0.000 0.952 284 Q CB 0.207 28.321 28.738 -1.040 0.000 1.078 284 Q HN 0.777 nan 8.270 nan 0.000 0.493 285 Y N 0.178 119.960 120.300 -0.862 0.000 2.632 285 Y HA -0.070 4.480 4.550 -0.000 0.000 0.329 285 Y C -0.082 175.451 175.900 -0.612 0.000 1.174 285 Y CA 0.076 57.561 58.100 -1.025 0.000 1.469 285 Y CB 0.229 37.914 38.460 -1.291 0.000 1.242 285 Y HN 0.073 nan 8.280 nan 0.000 0.540 286 F N 5.152 124.319 119.950 -1.305 0.000 2.815 286 F HA 0.487 5.013 4.527 -0.001 0.000 0.323 286 F C 0.573 175.766 175.800 -1.011 0.000 1.151 286 F CA -0.413 56.841 58.000 -1.243 0.000 1.191 286 F CB -0.079 38.603 39.000 -0.530 0.000 1.069 286 F HN 0.607 nan 8.300 nan 0.000 0.514 287 G N -0.306 107.605 108.800 -1.483 0.000 2.557 287 G HA2 0.466 4.425 3.960 -0.000 0.000 0.292 287 G HA3 0.466 4.425 3.960 -0.000 0.000 0.292 287 G C 0.749 175.492 174.900 -0.263 0.000 1.237 287 G CA 0.145 44.812 45.100 -0.720 0.000 0.978 287 G HN 0.880 nan 8.290 nan 0.000 0.498 288 G N -1.873 106.916 108.800 -0.018 0.000 4.933 288 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.285 288 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.285 288 G C -0.069 174.865 174.900 0.056 0.000 1.596 288 G CA 0.538 45.707 45.100 0.115 0.000 1.081 288 G HN 1.727 nan 8.290 nan 0.000 0.710 289 V N 1.555 121.461 119.914 -0.013 0.000 2.686 289 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 289 V C 0.085 176.084 176.094 -0.158 0.000 1.065 289 V CA 0.259 62.528 62.300 -0.051 0.000 0.894 289 V CB 1.544 33.327 31.823 -0.067 0.000 1.004 289 V HN 1.788 nan 8.190 nan 0.000 0.424 290 S N 2.743 118.376 115.700 -0.112 0.000 2.638 290 S HA 0.978 5.447 4.470 -0.000 0.000 0.274 290 S C -0.844 173.812 174.600 0.094 0.000 1.157 290 S CA -0.341 57.784 58.200 -0.126 0.000 0.826 290 S CB 2.345 65.246 63.200 -0.500 0.000 1.139 290 S HN 1.756 nan 8.310 nan 0.000 0.474 291 A N 0.855 123.785 122.820 0.183 0.000 2.381 291 A HA 0.796 5.116 4.320 -0.000 0.000 0.299 291 A C -1.640 176.179 177.584 0.392 0.000 1.049 291 A CA -0.549 51.634 52.037 0.243 0.000 0.715 291 A CB 0.873 19.967 19.000 0.156 0.000 1.222 291 A HN 0.718 nan 8.150 nan 0.000 0.428 292 L N 1.861 123.371 121.223 0.479 0.000 2.386 292 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 292 L C 0.899 178.043 176.870 0.456 0.000 0.993 292 L CA -0.078 55.064 54.840 0.503 0.000 0.819 292 L CB 2.127 44.582 42.059 0.660 0.000 1.294 292 L HN 0.849 nan 8.230 nan 0.000 0.414 293 S N 1.535 117.459 115.700 0.372 0.000 2.596 293 S HA 0.165 4.635 4.470 -0.000 0.000 0.260 293 S C 1.137 176.010 174.600 0.455 0.000 1.336 293 S CA -0.204 58.206 58.200 0.350 0.000 0.993 293 S CB 0.686 64.038 63.200 0.254 0.000 0.923 293 S HN 0.708 nan 8.310 nan 0.000 0.567 294 K N 0.036 120.732 120.400 0.493 0.000 2.063 294 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 294 K C 2.264 179.090 176.600 0.377 0.000 1.048 294 K CA 1.703 58.328 56.287 0.563 0.000 0.928 294 K CB -0.325 32.476 32.500 0.501 0.000 0.713 294 K HN 0.656 nan 8.250 nan 0.000 0.442 295 Q N 0.979 120.940 119.800 0.269 0.000 2.079 295 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 295 Q C 1.876 177.971 176.000 0.159 0.000 0.974 295 Q CA 1.692 57.607 55.803 0.185 0.000 0.840 295 Q CB -0.009 28.812 28.738 0.138 0.000 0.898 295 Q HN 0.392 nan 8.270 nan 0.000 0.430 296 Q N -1.158 118.757 119.800 0.190 0.000 2.061 296 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 296 Q C 1.799 177.877 176.000 0.131 0.000 0.984 296 Q CA 1.639 57.536 55.803 0.156 0.000 0.846 296 Q CB -0.293 28.568 28.738 0.205 0.000 0.902 296 Q HN 0.411 nan 8.270 nan 0.000 0.421 297 F N 0.827 120.778 119.950 0.001 0.000 2.102 297 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 297 F C 1.740 177.363 175.800 -0.296 0.000 1.105 297 F CA 1.281 59.150 58.000 -0.219 0.000 1.239 297 F CB -0.037 38.708 39.000 -0.425 0.000 0.991 297 F HN -0.011 nan 8.300 nan 0.000 0.474 298 L N -0.830 120.385 121.223 -0.013 0.000 2.083 298 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 298 L C 2.295 179.104 176.870 -0.102 0.000 1.083 298 L CA 1.679 56.479 54.840 -0.067 0.000 0.752 298 L CB -1.124 40.985 42.059 0.083 0.000 0.899 298 L HN 0.101 nan 8.230 nan 0.000 0.433 299 T N 0.693 115.215 114.554 -0.053 0.000 2.833 299 T HA -0.135 4.214 4.350 -0.000 0.000 0.269 299 T C 1.566 176.207 174.700 -0.098 0.000 1.054 299 T CA 1.479 63.548 62.100 -0.051 0.000 1.135 299 T CB -0.242 68.618 68.868 -0.013 0.000 0.869 299 T HN 0.482 nan 8.240 nan 0.000 0.466 300 I N -0.902 119.569 120.570 -0.166 0.000 3.861 300 I HA 0.384 4.554 4.170 -0.000 0.000 0.329 300 I C 0.517 176.482 176.117 -0.253 0.000 1.321 300 I CA -0.216 60.976 61.300 -0.180 0.000 1.126 300 I CB -0.498 37.399 38.000 -0.172 0.000 1.018 300 I HN 0.017 nan 8.210 nan 0.000 0.407 301 N N 2.252 120.779 118.700 -0.289 0.000 2.754 301 N HA -0.157 4.582 4.740 -0.000 0.000 0.248 301 N C 0.599 175.809 175.510 -0.499 0.000 1.093 301 N CA 1.001 53.874 53.050 -0.296 0.000 0.699 301 N CB -1.245 37.140 38.487 -0.169 0.000 1.016 301 N HN 1.023 nan 8.380 nan 0.000 0.552 302 G N -1.526 106.686 108.800 -0.980 0.000 2.575 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 302 G C -0.175 174.240 174.900 -0.809 0.000 1.264 302 G CA 0.191 44.247 45.100 -1.740 0.000 0.935 302 G HN 0.397 nan 8.290 nan 0.000 0.568 303 F N 2.569 122.135 119.950 -0.640 0.000 2.450 303 F HA 0.604 5.131 4.527 -0.000 0.000 0.328 303 F C -1.234 174.417 175.800 -0.248 0.000 1.068 303 F CA -2.382 55.388 58.000 -0.384 0.000 1.007 303 F CB 0.830 39.635 39.000 -0.325 0.000 1.251 303 F HN 0.333 nan 8.300 nan 0.000 0.492 304 P HA 0.078 nan 4.420 nan 0.000 0.271 304 P C -0.304 177.005 177.300 0.014 0.000 1.218 304 P CA -0.011 63.114 63.100 0.042 0.000 0.780 304 P CB 1.060 32.850 31.700 0.149 0.000 0.901 305 N N 1.062 119.759 118.700 -0.006 0.000 2.254 305 N HA -0.010 4.730 4.740 -0.000 0.000 0.190 305 N C 0.863 176.237 175.510 -0.226 0.000 1.107 305 N CA 0.380 53.368 53.050 -0.103 0.000 0.869 305 N CB -0.118 38.349 38.487 -0.035 0.000 0.983 305 N HN 0.623 nan 8.380 nan 0.000 0.487 306 N N -0.969 117.674 118.700 -0.096 0.000 2.273 306 N HA 0.016 4.756 4.740 -0.000 0.000 0.231 306 N C -0.850 174.516 175.510 -0.241 0.000 1.134 306 N CA -0.357 52.607 53.050 -0.142 0.000 0.856 306 N CB -0.027 38.487 38.487 0.046 0.000 1.068 306 N HN -0.036 nan 8.380 nan 0.000 0.510 307 Y N 1.206 121.299 120.300 -0.345 0.000 2.676 307 Y HA 0.283 4.833 4.550 -0.001 0.000 0.338 307 Y C -0.650 175.098 175.900 -0.253 0.000 1.057 307 Y CA -0.954 57.027 58.100 -0.199 0.000 1.314 307 Y CB -0.147 38.203 38.460 -0.183 0.000 1.164 307 Y HN 0.157 nan 8.280 nan 0.000 0.509 308 W N 2.541 123.886 121.300 0.076 0.000 2.351 308 W HA 0.544 5.204 4.660 -0.001 0.000 0.311 308 W C 0.666 177.263 176.519 0.131 0.000 1.168 308 W CA 0.125 57.522 57.345 0.087 0.000 1.200 308 W CB 1.087 30.579 29.460 0.052 0.000 1.221 308 W HN 0.813 nan 8.180 nan 0.000 0.519 309 G N 2.206 111.241 108.800 0.391 0.000 2.756 309 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.678 309 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.678 309 G C -1.194 173.920 174.900 0.356 0.000 1.349 309 G CA -1.109 44.211 45.100 0.367 0.000 0.847 309 G HN 0.733 nan 8.290 nan 0.000 0.548 310 W N 1.135 122.542 121.300 0.178 0.000 2.181 310 W HA 0.502 5.162 4.660 -0.000 0.000 0.335 310 W C 0.883 177.470 176.519 0.113 0.000 1.310 310 W CA 2.079 59.511 57.345 0.146 0.000 1.226 310 W CB 0.536 30.069 29.460 0.122 0.000 1.155 310 W HN 2.384 nan 8.180 nan 0.000 0.565 311 G N 2.977 111.315 108.800 -0.770 0.000 2.719 311 G HA2 0.378 4.337 3.960 -0.000 0.000 0.686 311 G HA3 0.378 4.337 3.960 -0.000 0.000 0.686 311 G C 0.514 175.180 174.900 -0.390 0.000 1.201 311 G CA 0.028 44.573 45.100 -0.925 0.000 0.768 311 G HN 2.099 nan 8.290 nan 0.000 0.629 312 G N 0.557 109.097 108.800 -0.434 0.000 2.347 312 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.247 312 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.247 312 G C 1.434 176.020 174.900 -0.523 0.000 1.037 312 G CA 1.520 46.450 45.100 -0.282 0.000 0.622 312 G HN 2.258 nan 8.290 nan 0.000 0.521 313 E N 2.058 121.831 120.200 -0.712 0.000 2.153 313 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 313 E C 1.771 177.961 176.600 -0.682 0.000 0.988 313 E CA 2.027 57.791 56.400 -1.059 0.000 0.811 313 E CB -0.608 28.651 29.700 -0.735 0.000 0.746 313 E HN 0.598 nan 8.360 nan 0.000 0.466 314 D N 1.132 121.244 120.400 -0.481 0.000 2.183 314 D HA -0.163 4.477 4.640 -0.000 0.000 0.203 314 D C 1.243 177.409 176.300 -0.223 0.000 0.969 314 D CA 0.835 54.618 54.000 -0.362 0.000 0.842 314 D CB -0.469 40.132 40.800 -0.331 0.000 0.957 314 D HN 0.119 nan 8.370 nan 0.000 0.484 315 D N 0.825 121.101 120.400 -0.207 0.000 2.183 315 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 315 D C 1.678 177.936 176.300 -0.071 0.000 0.969 315 D CA 0.766 54.715 54.000 -0.084 0.000 0.842 315 D CB -0.197 40.564 40.800 -0.065 0.000 0.957 315 D HN 0.331 nan 8.370 nan 0.000 0.484 316 D N 0.824 121.090 120.400 -0.222 0.000 2.117 316 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 316 D C 2.269 178.474 176.300 -0.159 0.000 0.987 316 D CA 0.513 54.408 54.000 -0.175 0.000 0.829 316 D CB 0.104 40.665 40.800 -0.399 0.000 0.961 316 D HN 0.183 nan 8.370 nan 0.000 0.460 317 I N 0.242 120.657 120.570 -0.259 0.000 2.226 317 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 317 I C 2.408 178.392 176.117 -0.222 0.000 1.100 317 I CA 0.642 61.793 61.300 -0.248 0.000 1.374 317 I CB -0.405 37.341 38.000 -0.425 0.000 1.057 317 I HN 0.005 nan 8.210 nan 0.000 0.413 318 F N 2.435 122.181 119.950 -0.339 0.000 2.095 318 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 318 F C 2.346 177.917 175.800 -0.381 0.000 1.104 318 F CA 1.877 59.595 58.000 -0.470 0.000 1.232 318 F CB -0.434 38.354 39.000 -0.353 0.000 0.987 318 F HN 0.084 nan 8.300 nan 0.000 0.475 319 N N 0.826 119.443 118.700 -0.138 0.000 2.104 319 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 319 N C 1.929 177.228 175.510 -0.352 0.000 1.024 319 N CA 1.677 54.530 53.050 -0.327 0.000 0.853 319 N CB -0.579 37.893 38.487 -0.024 0.000 1.008 319 N HN 0.404 nan 8.380 nan 0.000 0.424 320 R N 0.562 120.984 120.500 -0.131 0.000 2.083 320 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 320 R C 2.340 178.541 176.300 -0.165 0.000 1.137 320 R CA 0.978 57.051 56.100 -0.044 0.000 0.951 320 R CB -0.545 29.714 30.300 -0.067 0.000 0.851 320 R HN 0.233 nan 8.270 nan 0.000 0.434 321 L N 0.055 121.079 121.223 -0.332 0.000 2.017 321 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 321 L C 2.457 179.085 176.870 -0.405 0.000 1.073 321 L CA 1.036 55.658 54.840 -0.364 0.000 0.745 321 L CB -0.507 41.247 42.059 -0.508 0.000 0.894 321 L HN 0.027 nan 8.230 nan 0.000 0.432 322 V N -0.619 118.914 119.914 -0.635 0.000 2.343 322 V HA -0.281 3.838 4.120 -0.000 0.000 0.247 322 V C 2.128 178.007 176.094 -0.359 0.000 1.051 322 V CA 1.838 63.778 62.300 -0.599 0.000 1.036 322 V CB -0.582 30.728 31.823 -0.856 0.000 0.654 322 V HN 0.301 nan 8.190 nan 0.000 0.451 323 F N -0.654 119.176 119.950 -0.200 0.000 2.641 323 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 323 F C 1.999 177.732 175.800 -0.112 0.000 1.146 323 F CA 0.416 58.339 58.000 -0.128 0.000 1.464 323 F CB 0.119 39.056 39.000 -0.105 0.000 1.101 323 F HN 0.012 nan 8.300 nan 0.000 0.585 324 R N 0.187 120.697 120.500 0.016 0.000 2.586 324 R HA 0.240 4.580 4.340 -0.000 0.000 0.336 324 R C 1.129 177.406 176.300 -0.039 0.000 1.060 324 R CA 0.390 56.483 56.100 -0.011 0.000 1.079 324 R CB 0.009 30.289 30.300 -0.033 0.000 1.317 324 R HN 0.253 nan 8.270 nan 0.000 0.568 325 G N 1.260 110.027 108.800 -0.055 0.000 2.153 325 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 325 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 325 G C 0.224 175.075 174.900 -0.080 0.000 0.994 325 G CA 0.547 45.611 45.100 -0.059 0.000 0.698 325 G HN 0.250 nan 8.290 nan 0.000 0.521 326 M N 0.284 119.807 119.600 -0.127 0.000 2.613 326 M HA 0.652 5.132 4.480 -0.000 0.000 0.301 326 M C 0.665 176.854 176.300 -0.185 0.000 1.205 326 M CA -0.203 55.021 55.300 -0.127 0.000 0.950 326 M CB 2.034 34.561 32.600 -0.122 0.000 1.585 326 M HN 0.545 nan 8.290 nan 0.000 0.490 327 S N 0.185 115.800 115.700 -0.142 0.000 2.595 327 S HA 0.683 5.153 4.470 -0.000 0.000 0.281 327 S C -0.875 173.657 174.600 -0.114 0.000 1.117 327 S CA -1.054 57.057 58.200 -0.147 0.000 0.873 327 S CB 1.250 64.405 63.200 -0.074 0.000 1.108 327 S HN 0.465 nan 8.310 nan 0.000 0.477 328 I N 2.468 122.984 120.570 -0.089 0.000 2.371 328 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 328 I C 0.747 176.885 176.117 0.036 0.000 1.028 328 I CA -0.072 61.220 61.300 -0.013 0.000 1.345 328 I CB 0.946 38.979 38.000 0.055 0.000 1.407 328 I HN 0.832 nan 8.210 nan 0.000 0.501 329 S N 7.776 123.498 115.700 0.038 0.000 2.541 329 S HA 0.676 5.146 4.470 -0.000 0.000 0.283 329 S C -0.271 174.294 174.600 -0.058 0.000 1.196 329 S CA -0.581 57.596 58.200 -0.038 0.000 1.062 329 S CB 0.988 64.121 63.200 -0.112 0.000 1.009 329 S HN 0.628 nan 8.310 nan 0.000 0.502 330 R N 2.721 123.171 120.500 -0.083 0.000 2.668 330 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 330 R C -2.667 173.574 176.300 -0.099 0.000 1.019 330 R CA -1.689 54.368 56.100 -0.071 0.000 0.894 330 R CB 1.844 32.163 30.300 0.031 0.000 1.228 330 R HN 0.536 nan 8.270 nan 0.000 0.460 331 P HA 0.090 nan 4.420 nan 0.000 0.276 331 P C -1.076 176.217 177.300 -0.012 0.000 1.261 331 P CA -0.587 62.484 63.100 -0.049 0.000 0.800 331 P CB 0.477 32.161 31.700 -0.027 0.000 1.066 332 N N -0.845 117.860 118.700 0.009 0.000 2.371 332 N HA 0.126 4.866 4.740 -0.000 0.000 0.243 332 N C 1.157 176.678 175.510 0.018 0.000 1.287 332 N CA 0.017 53.077 53.050 0.015 0.000 0.911 332 N CB -0.380 38.118 38.487 0.018 0.000 1.142 332 N HN 0.390 nan 8.380 nan 0.000 0.451 333 A N 0.339 123.174 122.820 0.025 0.000 2.024 333 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 333 A C 1.946 179.551 177.584 0.035 0.000 1.164 333 A CA 1.541 53.602 52.037 0.039 0.000 0.643 333 A CB -0.919 18.111 19.000 0.050 0.000 0.806 333 A HN 0.498 nan 8.150 nan 0.000 0.451 334 V N -0.798 119.123 119.914 0.011 0.000 2.283 334 V HA -0.177 3.943 4.120 -0.000 0.000 0.243 334 V C 2.520 178.608 176.094 -0.011 0.000 1.039 334 V CA 1.804 64.097 62.300 -0.012 0.000 1.016 334 V CB -0.731 31.072 31.823 -0.033 0.000 0.650 334 V HN 0.344 nan 8.190 nan 0.000 0.449 335 V N 1.063 120.974 119.914 -0.004 0.000 2.490 335 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 335 V C 2.314 178.425 176.094 0.029 0.000 1.061 335 V CA 2.046 64.350 62.300 0.008 0.000 1.064 335 V CB -1.086 30.762 31.823 0.041 0.000 0.670 335 V HN 0.630 nan 8.190 nan 0.000 0.461 336 G N -0.748 108.068 108.800 0.027 0.000 3.088 336 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.212 336 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.212 336 G C 0.616 175.546 174.900 0.050 0.000 1.173 336 G CA 0.074 45.189 45.100 0.025 0.000 0.779 336 G HN 0.441 nan 8.290 nan 0.000 0.540 337 T N 1.656 116.250 114.554 0.066 0.000 2.908 337 T HA 0.364 4.713 4.350 -0.000 0.000 0.301 337 T C 0.077 174.837 174.700 0.101 0.000 1.019 337 T CA 0.731 62.904 62.100 0.120 0.000 1.152 337 T CB 0.889 69.820 68.868 0.104 0.000 0.966 337 T HN 0.046 nan 8.240 nan 0.000 0.540 338 T N 4.490 119.116 114.554 0.120 0.000 2.912 338 T HA 0.445 4.794 4.350 -0.000 0.000 0.299 338 T C -0.253 174.500 174.700 0.088 0.000 1.052 338 T CA -0.880 61.275 62.100 0.092 0.000 0.996 338 T CB 1.591 70.513 68.868 0.090 0.000 1.070 338 T HN 0.382 nan 8.240 nan 0.000 0.465 339 R N 1.692 122.250 120.500 0.095 0.000 2.407 339 R HA 0.369 4.709 4.340 -0.000 0.000 0.303 339 R C -0.498 175.893 176.300 0.152 0.000 0.981 339 R CA -0.790 55.387 56.100 0.128 0.000 0.905 339 R CB 1.158 31.556 30.300 0.163 0.000 1.099 339 R HN 0.644 nan 8.270 nan 0.000 0.459 340 H N 4.253 123.308 119.070 -0.024 0.000 2.459 340 H HA 0.254 4.810 4.556 -0.001 0.000 0.332 340 H C -0.377 174.837 175.328 -0.190 0.000 1.094 340 H CA -0.674 55.307 56.048 -0.111 0.000 1.224 340 H CB 0.968 30.624 29.762 -0.177 0.000 1.449 340 H HN 0.510 nan 8.280 nan 0.000 0.484 341 I N 5.992 126.032 120.570 -0.885 0.000 2.483 341 I HA 0.023 4.193 4.170 -0.000 0.000 0.291 341 I C 1.121 176.830 176.117 -0.680 0.000 1.112 341 I CA 0.120 60.835 61.300 -0.975 0.000 1.350 341 I CB 0.018 37.198 38.000 -1.366 0.000 1.419 341 I HN 0.360 nan 8.210 nan 0.000 0.523 342 R N 6.658 126.980 120.500 -0.297 0.000 2.537 342 R HA 0.012 4.351 4.340 -0.000 0.000 0.281 342 R C -0.648 175.613 176.300 -0.065 0.000 0.988 342 R CA 0.383 56.400 56.100 -0.140 0.000 1.077 342 R CB 0.236 30.500 30.300 -0.059 0.000 0.932 342 R HN 0.758 nan 8.270 nan 0.000 0.409 343 H N -0.285 118.781 119.070 -0.007 0.000 3.008 343 H HA 0.417 4.973 4.556 -0.000 0.000 0.354 343 H C -1.134 174.214 175.328 0.032 0.000 1.252 343 H CA -0.741 55.334 56.048 0.045 0.000 1.117 343 H CB 0.923 30.773 29.762 0.148 0.000 1.857 343 H HN 0.592 nan 8.280 nan 0.000 0.547 344 S N 0.494 116.309 115.700 0.191 0.000 2.681 344 S HA 0.449 4.918 4.470 -0.000 0.000 0.270 344 S C 0.068 174.779 174.600 0.185 0.000 1.209 344 S CA -1.219 57.040 58.200 0.097 0.000 0.988 344 S CB 0.817 64.043 63.200 0.044 0.000 1.006 344 S HN 0.701 nan 8.310 nan 0.000 0.558 345 R N 1.052 121.591 120.500 0.064 0.000 2.489 345 R HA 0.185 4.525 4.340 -0.000 0.000 0.287 345 R C -0.726 175.585 176.300 0.019 0.000 1.053 345 R CA 0.065 56.191 56.100 0.043 0.000 1.036 345 R CB -0.137 30.147 30.300 -0.026 0.000 0.966 345 R HN 0.667 nan 8.270 nan 0.000 0.432 346 D N 1.901 122.296 120.400 -0.008 0.000 2.329 346 D HA 0.104 4.744 4.640 -0.000 0.000 0.246 346 D C -0.087 176.188 176.300 -0.042 0.000 1.111 346 D CA -0.140 53.815 54.000 -0.074 0.000 0.941 346 D CB 0.845 41.540 40.800 -0.175 0.000 1.169 346 D HN -0.003 nan 8.370 nan 0.000 0.441 347 K N 1.592 121.968 120.400 -0.040 0.000 2.126 347 K HA 0.234 4.553 4.320 -0.000 0.000 0.257 347 K C 0.153 176.763 176.600 0.016 0.000 1.007 347 K CA -0.551 55.733 56.287 -0.005 0.000 0.928 347 K CB 0.719 33.218 32.500 -0.003 0.000 1.013 347 K HN 0.381 nan 8.250 nan 0.000 0.473 348 K N 0.296 120.730 120.400 0.056 0.000 3.339 348 K HA -0.205 4.115 4.320 -0.000 0.000 0.299 348 K C -0.322 176.383 176.600 0.176 0.000 1.270 348 K CA 0.742 57.094 56.287 0.109 0.000 0.875 348 K CB -1.767 30.802 32.500 0.116 0.000 1.298 348 K HN 0.799 nan 8.250 nan 0.000 0.485 349 N N 0.930 119.722 118.700 0.154 0.000 2.622 349 N HA 0.034 4.773 4.740 -0.000 0.000 0.293 349 N C -0.932 174.716 175.510 0.229 0.000 1.788 349 N CA -0.183 53.009 53.050 0.237 0.000 0.860 349 N CB 0.628 39.221 38.487 0.177 0.000 1.388 349 N HN 0.008 nan 8.380 nan 0.000 0.496 350 E N 0.575 120.886 120.200 0.184 0.000 2.398 350 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 350 E C -2.256 174.483 176.600 0.232 0.000 1.046 350 E CA -1.644 54.846 56.400 0.150 0.000 0.908 350 E CB -0.001 29.764 29.700 0.109 0.000 0.963 350 E HN 0.287 nan 8.360 nan 0.000 0.431 351 P HA -0.103 nan 4.420 nan 0.000 0.260 351 P C -0.087 177.381 177.300 0.281 0.000 1.172 351 P CA 0.294 63.601 63.100 0.345 0.000 0.760 351 P CB 0.237 32.072 31.700 0.226 0.000 0.773 352 N N 5.591 124.467 118.700 0.294 0.000 2.416 352 N HA 0.064 4.804 4.740 -0.000 0.000 0.265 352 N C -1.661 173.950 175.510 0.169 0.000 1.195 352 N CA -2.011 51.160 53.050 0.202 0.000 0.943 352 N CB 0.205 38.797 38.487 0.174 0.000 1.115 352 N HN 0.184 nan 8.380 nan 0.000 0.481 353 P HA -0.067 nan 4.420 nan 0.000 0.222 353 P C 0.331 177.734 177.300 0.172 0.000 1.147 353 P CA 1.199 64.406 63.100 0.180 0.000 0.790 353 P CB 0.276 32.057 31.700 0.135 0.000 0.780 354 Q N -0.642 119.219 119.800 0.101 0.000 2.403 354 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 354 Q C 2.063 178.070 176.000 0.012 0.000 0.932 354 Q CA 0.000 55.840 55.803 0.061 0.000 0.945 354 Q CB -0.239 28.502 28.738 0.005 0.000 1.045 354 Q HN 0.401 nan 8.270 nan 0.000 0.511 355 R N 0.237 120.721 120.500 -0.027 0.000 2.091 355 R HA -0.156 4.183 4.340 -0.000 0.000 0.238 355 R C 1.339 177.555 176.300 -0.140 0.000 1.136 355 R CA 1.649 57.677 56.100 -0.120 0.000 0.959 355 R CB -0.761 29.415 30.300 -0.207 0.000 0.856 355 R HN 0.143 nan 8.270 nan 0.000 0.437 356 F N 2.011 122.022 119.950 0.102 0.000 2.234 356 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 356 F C 2.094 177.950 175.800 0.094 0.000 1.087 356 F CA 1.343 59.394 58.000 0.086 0.000 1.340 356 F CB -0.199 38.838 39.000 0.062 0.000 1.031 356 F HN 0.017 nan 8.300 nan 0.000 0.500 357 D N -0.132 120.417 120.400 0.248 0.000 2.149 357 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 357 D C 2.314 178.767 176.300 0.255 0.000 0.972 357 D CA 0.790 54.929 54.000 0.233 0.000 0.835 357 D CB -0.277 40.621 40.800 0.164 0.000 0.966 357 D HN 0.265 nan 8.370 nan 0.000 0.476 358 R N 0.759 121.329 120.500 0.118 0.000 2.075 358 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 358 R C 2.586 179.027 176.300 0.236 0.000 1.126 358 R CA 0.851 57.000 56.100 0.082 0.000 0.963 358 R CB -0.415 29.706 30.300 -0.298 0.000 0.858 358 R HN 0.331 nan 8.270 nan 0.000 0.435 359 I N -2.166 118.549 120.570 0.243 0.000 2.756 359 I HA 0.015 4.185 4.170 -0.000 0.000 0.262 359 I C 1.944 178.155 176.117 0.157 0.000 1.225 359 I CA 1.202 62.631 61.300 0.215 0.000 1.472 359 I CB -0.267 37.811 38.000 0.129 0.000 1.094 359 I HN -0.071 nan 8.210 nan 0.000 0.454 360 A N 0.541 123.433 122.820 0.120 0.000 2.169 360 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 360 A C 1.270 178.688 177.584 -0.278 0.000 1.153 360 A CA 0.764 52.765 52.037 -0.061 0.000 0.756 360 A CB -0.845 18.079 19.000 -0.128 0.000 0.813 360 A HN 0.665 nan 8.150 nan 0.000 0.471 361 H N -1.876 117.246 119.070 0.086 0.000 2.674 361 H HA 0.165 4.721 4.556 -0.001 0.000 0.274 361 H C 1.579 176.926 175.328 0.030 0.000 1.121 361 H CA 0.551 56.622 56.048 0.038 0.000 1.132 361 H CB 0.181 29.953 29.762 0.016 0.000 1.606 361 H HN 0.282 nan 8.280 nan 0.000 0.558 362 T N 0.448 115.106 114.554 0.174 0.000 2.653 362 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 362 T C 1.994 176.704 174.700 0.017 0.000 1.035 362 T CA 1.805 64.004 62.100 0.164 0.000 1.154 362 T CB 0.059 69.092 68.868 0.275 0.000 0.862 362 T HN 0.408 nan 8.240 nan 0.000 0.441 363 K N 0.718 120.969 120.400 -0.248 0.000 2.074 363 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 363 K C 2.151 178.572 176.600 -0.299 0.000 1.048 363 K CA 1.867 57.752 56.287 -0.670 0.000 0.926 363 K CB -0.023 31.687 32.500 -1.316 0.000 0.713 363 K HN 0.431 nan 8.250 nan 0.000 0.444 364 E N -0.721 119.381 120.200 -0.164 0.000 2.060 364 E HA -0.100 4.249 4.350 -0.000 0.000 0.189 364 E C 1.996 178.572 176.600 -0.040 0.000 0.974 364 E CA 1.687 58.038 56.400 -0.082 0.000 0.808 364 E CB -0.200 29.486 29.700 -0.024 0.000 0.768 364 E HN 0.490 nan 8.360 nan 0.000 0.453 365 T N 0.120 114.674 114.554 0.000 0.000 2.915 365 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 365 T C 1.981 176.683 174.700 0.003 0.000 1.071 365 T CA 1.227 63.334 62.100 0.012 0.000 1.132 365 T CB -0.392 68.501 68.868 0.043 0.000 0.878 365 T HN 0.279 nan 8.240 nan 0.000 0.479 366 M N 0.335 119.933 119.600 -0.004 0.000 2.460 366 M HA 0.174 4.654 4.480 -0.000 0.000 0.263 366 M C 1.915 178.191 176.300 -0.041 0.000 1.071 366 M CA 1.272 56.561 55.300 -0.018 0.000 1.096 366 M CB -0.861 31.732 32.600 -0.012 0.000 1.408 366 M HN 0.157 nan 8.290 nan 0.000 0.463 367 L N 0.964 122.161 121.223 -0.044 0.000 2.131 367 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 367 L C 2.229 179.077 176.870 -0.036 0.000 1.092 367 L CA 1.593 56.406 54.840 -0.045 0.000 0.759 367 L CB -0.384 41.647 42.059 -0.047 0.000 0.903 367 L HN 0.662 nan 8.230 nan 0.000 0.435 368 S N -4.049 111.635 115.700 -0.027 0.000 2.780 368 S HA 0.132 4.602 4.470 -0.000 0.000 0.248 368 S C 0.091 174.685 174.600 -0.011 0.000 1.036 368 S CA -0.633 57.556 58.200 -0.018 0.000 1.061 368 S CB 0.366 63.557 63.200 -0.014 0.000 1.037 368 S HN 0.180 nan 8.310 nan 0.000 0.584 369 D N 0.450 120.843 120.400 -0.012 0.000 2.471 369 D HA 0.630 5.270 4.640 -0.000 0.000 0.245 369 D C 0.229 176.517 176.300 -0.020 0.000 1.116 369 D CA 0.289 54.289 54.000 -0.001 0.000 0.853 369 D CB 1.327 42.138 40.800 0.019 0.000 1.123 369 D HN 0.434 nan 8.370 nan 0.000 0.540 370 G N 2.706 111.488 108.800 -0.030 0.000 2.564 370 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.139 370 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.139 370 G C 0.748 175.610 174.900 -0.062 0.000 1.147 370 G CA -0.312 44.743 45.100 -0.075 0.000 1.031 370 G HN 0.391 nan 8.290 nan 0.000 0.482 371 L N 1.539 122.693 121.223 -0.115 0.000 2.083 371 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 371 L C 2.527 179.399 176.870 0.004 0.000 1.083 371 L CA 2.006 56.822 54.840 -0.041 0.000 0.752 371 L CB -0.477 41.538 42.059 -0.074 0.000 0.899 371 L HN 0.679 nan 8.230 nan 0.000 0.433 372 N N -0.898 117.789 118.700 -0.021 0.000 2.515 372 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 372 N C 0.896 176.410 175.510 0.007 0.000 1.182 372 N CA 0.963 54.012 53.050 -0.003 0.000 0.879 372 N CB -0.114 38.364 38.487 -0.015 0.000 0.984 372 N HN 0.318 nan 8.380 nan 0.000 0.453 373 S N -1.693 114.016 115.700 0.015 0.000 3.009 373 S HA 0.248 4.717 4.470 -0.000 0.000 0.254 373 S C -0.224 174.405 174.600 0.049 0.000 1.004 373 S CA -0.842 57.373 58.200 0.026 0.000 1.119 373 S CB -0.452 62.761 63.200 0.022 0.000 1.075 373 S HN 0.143 nan 8.310 nan 0.000 0.618 374 L N 3.662 124.923 121.223 0.064 0.000 2.305 374 L HA 0.781 5.121 4.340 -0.000 0.000 0.281 374 L C -0.212 176.722 176.870 0.107 0.000 1.085 374 L CA 0.808 55.717 54.840 0.116 0.000 0.813 374 L CB 1.362 43.521 42.059 0.166 0.000 1.157 374 L HN 0.472 nan 8.230 nan 0.000 0.436 375 T N 1.780 116.413 114.554 0.130 0.000 2.900 375 T HA 0.796 5.146 4.350 -0.000 0.000 0.303 375 T C -0.967 173.822 174.700 0.147 0.000 1.142 375 T CA -0.488 61.620 62.100 0.013 0.000 1.007 375 T CB 1.607 70.472 68.868 -0.004 0.000 1.156 375 T HN 0.751 nan 8.240 nan 0.000 0.490 376 Y N -1.239 119.095 120.300 0.056 0.000 2.741 376 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 376 Y C -1.569 174.366 175.900 0.057 0.000 1.226 376 Y CA -1.285 56.852 58.100 0.062 0.000 1.072 376 Y CB 1.194 39.690 38.460 0.061 0.000 1.331 376 Y HN 0.809 nan 8.280 nan 0.000 0.453 377 Q N 1.471 121.426 119.800 0.258 0.000 2.290 377 Q HA 0.620 4.959 4.340 -0.000 0.000 0.269 377 Q C -1.944 174.195 176.000 0.232 0.000 1.016 377 Q CA -0.739 55.159 55.803 0.159 0.000 0.754 377 Q CB 2.071 30.864 28.738 0.092 0.000 1.247 377 Q HN 0.767 nan 8.270 nan 0.000 0.451 378 V N 6.589 126.650 119.914 0.245 0.000 2.521 378 V HA 0.057 4.177 4.120 -0.000 0.000 0.286 378 V C 1.026 177.198 176.094 0.129 0.000 1.034 378 V CA 0.414 62.836 62.300 0.203 0.000 1.045 378 V CB 0.629 32.572 31.823 0.199 0.000 0.974 378 V HN 0.904 nan 8.190 nan 0.000 0.480 379 L N 2.459 123.750 121.223 0.115 0.000 2.408 379 L HA 0.388 4.728 4.340 -0.000 0.000 0.215 379 L C 0.359 177.273 176.870 0.073 0.000 1.081 379 L CA 0.546 55.439 54.840 0.088 0.000 0.840 379 L CB 0.261 42.374 42.059 0.090 0.000 1.002 379 L HN 0.690 nan 8.230 nan 0.000 0.468 380 D N -1.444 119.002 120.400 0.077 0.000 2.706 380 D HA 0.371 5.011 4.640 -0.000 0.000 0.225 380 D C -1.471 174.858 176.300 0.049 0.000 1.241 380 D CA -0.169 53.863 54.000 0.054 0.000 0.784 380 D CB 2.534 43.364 40.800 0.050 0.000 1.521 380 D HN -0.323 nan 8.370 nan 0.000 0.461 381 V N 3.352 123.276 119.914 0.017 0.000 2.443 381 V HA 0.496 4.615 4.120 -0.000 0.000 0.293 381 V C -0.721 175.323 176.094 -0.084 0.000 1.021 381 V CA -0.718 61.583 62.300 0.001 0.000 0.848 381 V CB 1.574 33.413 31.823 0.026 0.000 0.998 381 V HN 0.453 nan 8.190 nan 0.000 0.424 382 Q N 4.384 124.085 119.800 -0.166 0.000 2.331 382 Q HA 0.522 4.862 4.340 -0.000 0.000 0.267 382 Q C -0.711 174.986 176.000 -0.505 0.000 1.006 382 Q CA -0.708 54.848 55.803 -0.412 0.000 0.818 382 Q CB 2.675 31.018 28.738 -0.658 0.000 1.276 382 Q HN 0.506 nan 8.270 nan 0.000 0.450 383 R N 3.264 123.489 120.500 -0.459 0.000 2.287 383 R HA 0.313 4.653 4.340 -0.000 0.000 0.327 383 R C -0.449 175.590 176.300 -0.434 0.000 1.109 383 R CA -0.251 55.635 56.100 -0.355 0.000 1.013 383 R CB -0.185 29.994 30.300 -0.202 0.000 1.126 383 R HN 0.524 nan 8.270 nan 0.000 0.503 384 Y N 2.303 122.385 120.300 -0.363 0.000 2.326 384 Y HA 0.165 4.715 4.550 -0.000 0.000 0.324 384 Y C -0.978 174.765 175.900 -0.261 0.000 1.291 384 Y CA -2.213 55.652 58.100 -0.391 0.000 1.348 384 Y CB 0.633 38.631 38.460 -0.770 0.000 1.294 384 Y HN 0.310 nan 8.280 nan 0.000 0.525 385 P HA -0.173 nan 4.420 nan 0.000 0.216 385 P C 0.808 178.117 177.300 0.015 0.000 1.150 385 P CA 1.728 64.827 63.100 -0.002 0.000 0.837 385 P CB 0.223 31.927 31.700 0.007 0.000 0.786 386 L N -3.718 117.566 121.223 0.103 0.000 2.640 386 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 386 L C 0.262 177.464 176.870 0.553 0.000 1.123 386 L CA -0.304 54.700 54.840 0.273 0.000 0.900 386 L CB -0.145 42.128 42.059 0.357 0.000 1.146 386 L HN 0.094 nan 8.230 nan 0.000 0.484 387 Y N -4.629 115.769 120.300 0.164 0.000 2.732 387 Y HA 0.445 4.995 4.550 -0.000 0.000 0.342 387 Y C -0.946 174.967 175.900 0.022 0.000 1.203 387 Y CA -1.304 56.844 58.100 0.080 0.000 1.092 387 Y CB 0.708 39.210 38.460 0.070 0.000 1.345 387 Y HN -0.362 nan 8.280 nan 0.000 0.458 388 T N 2.694 117.232 114.554 -0.028 0.000 2.771 388 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 388 T C -1.159 173.592 174.700 0.085 0.000 0.982 388 T CA -0.595 61.434 62.100 -0.118 0.000 0.978 388 T CB 1.239 69.956 68.868 -0.251 0.000 0.930 388 T HN 0.646 nan 8.240 nan 0.000 0.447 389 Q N 3.883 123.730 119.800 0.078 0.000 2.333 389 Q HA 0.531 4.871 4.340 -0.000 0.000 0.265 389 Q C -1.218 174.849 176.000 0.110 0.000 0.989 389 Q CA -0.610 55.299 55.803 0.175 0.000 0.842 389 Q CB 0.689 29.605 28.738 0.296 0.000 1.262 389 Q HN 0.642 nan 8.270 nan 0.000 0.451 390 I N 3.775 124.425 120.570 0.133 0.000 2.328 390 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 390 I C -0.325 175.861 176.117 0.116 0.000 1.012 390 I CA -0.500 60.872 61.300 0.119 0.000 1.195 390 I CB 1.788 39.865 38.000 0.129 0.000 1.350 390 I HN 0.541 nan 8.210 nan 0.000 0.464 391 T N 6.196 120.819 114.554 0.115 0.000 2.743 391 T HA 0.388 4.738 4.350 -0.000 0.000 0.293 391 T C -0.389 174.383 174.700 0.120 0.000 0.945 391 T CA -0.249 61.928 62.100 0.129 0.000 1.030 391 T CB 1.456 70.401 68.868 0.129 0.000 0.912 391 T HN 0.308 nan 8.240 nan 0.000 0.483 392 V N 3.302 123.288 119.914 0.119 0.000 2.876 392 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 392 V C -1.397 174.775 176.094 0.130 0.000 1.085 392 V CA -0.998 61.376 62.300 0.123 0.000 0.945 392 V CB 2.319 34.183 31.823 0.069 0.000 1.017 392 V HN 0.823 nan 8.190 nan 0.000 0.428 393 D N 4.941 125.433 120.400 0.153 0.000 2.396 393 D HA 0.305 4.945 4.640 -0.000 0.000 0.225 393 D C 0.647 177.055 176.300 0.180 0.000 1.121 393 D CA -0.280 53.809 54.000 0.149 0.000 0.853 393 D CB 1.119 41.997 40.800 0.130 0.000 1.043 393 D HN 0.614 nan 8.370 nan 0.000 0.500 394 I N 1.161 121.836 120.570 0.175 0.000 3.904 394 I HA 0.471 4.641 4.170 -0.000 0.000 0.333 394 I C 1.087 177.378 176.117 0.290 0.000 1.361 394 I CA -0.363 61.061 61.300 0.207 0.000 1.116 394 I CB 0.015 38.083 38.000 0.113 0.000 1.028 394 I HN 0.431 nan 8.210 nan 0.000 0.398 395 G N 2.056 110.995 108.800 0.231 0.000 2.562 395 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.250 395 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.250 395 G C -0.042 174.951 174.900 0.155 0.000 1.269 395 G CA 0.206 45.420 45.100 0.189 0.000 0.919 395 G HN 0.821 nan 8.290 nan 0.000 0.574 396 T N -2.094 112.418 114.554 -0.071 0.000 2.838 396 T HA 0.731 5.080 4.350 -0.000 0.000 0.292 396 T C -3.117 171.127 174.700 -0.760 0.000 1.113 396 T CA -0.880 60.892 62.100 -0.548 0.000 1.008 396 T CB 1.917 70.592 68.868 -0.322 0.000 1.259 396 T HN 0.636 nan 8.240 nan 0.000 0.520 397 P HA 0.233 nan 4.420 nan 0.000 0.264 397 P C -0.305 176.837 177.300 -0.262 0.000 1.183 397 P CA 0.010 62.628 63.100 -0.803 0.000 0.763 397 P CB 0.352 31.559 31.700 -0.822 0.000 0.807 398 S N 0.000 115.668 115.700 -0.054 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 398 S CB 0.000 63.227 63.200 0.044 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517