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 2qmm_1_B DATA FIRST_RESID 94 DATA SEQUENCE AVRGFLIVGN KAFTQPFSLN DLPGAGRMDV LCRCTSQALF ISHGIRRDVE DATA SEQUENCE VYLLLLGPPS PPKSILIKGD EVRRMSPDER NVAGHIKKAL AVECGKSWKK DATA SEQUENCE VHSGVYVSRK GLEELIEELS EKYSIIYLKE DGVDISNAQL PPNPLFVIGD DATA SEQUENCE HEGLTEEQEK VVERYAALKL SLSPLSLLAE QCVVIAHHHL DRLQF 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 94 A HA 0.000 nan 4.320 nan 0.000 0.244 94 A C 0.000 177.607 177.584 0.038 0.000 1.274 94 A CA 0.000 52.041 52.037 0.007 0.000 0.836 94 A CB 0.000 19.002 19.000 0.004 0.000 0.831 95 V N -0.307 119.637 119.914 0.050 0.000 2.919 95 V HA 0.944 5.062 4.120 -0.003 0.000 0.316 95 V C -0.231 175.985 176.094 0.203 0.000 1.077 95 V CA -1.182 61.187 62.300 0.115 0.000 0.977 95 V CB 1.886 33.737 31.823 0.046 0.000 1.039 95 V HN 0.922 nan 8.190 nan 0.000 0.441 96 R N 0.927 121.580 120.500 0.256 0.000 2.628 96 R HA 0.781 5.119 4.340 -0.003 0.000 0.288 96 R C -0.260 176.067 176.300 0.045 0.000 0.980 96 R CA -0.313 55.877 56.100 0.149 0.000 0.891 96 R CB 2.399 32.843 30.300 0.241 0.000 1.188 96 R HN 1.174 nan 8.270 nan 0.000 0.450 97 G N 1.707 110.258 108.800 -0.414 0.000 2.533 97 G HA2 0.756 4.714 3.960 -0.003 0.000 0.304 97 G HA3 0.756 4.714 3.960 -0.003 0.000 0.304 97 G C -1.410 172.986 174.900 -0.839 0.000 1.263 97 G CA -0.467 44.272 45.100 -0.602 0.000 0.964 97 G HN 0.316 nan 8.290 nan 0.000 0.479 98 F N -0.327 119.630 119.950 0.011 0.000 2.569 98 F HA 0.569 5.094 4.527 -0.003 0.000 0.312 98 F C -0.550 175.322 175.800 0.120 0.000 1.109 98 F CA -0.916 57.133 58.000 0.082 0.000 0.919 98 F CB 2.682 41.732 39.000 0.083 0.000 1.211 98 F HN 0.389 nan 8.300 nan 0.000 0.446 99 L N 5.249 126.616 121.223 0.240 0.000 2.343 99 L HA 0.672 5.010 4.340 -0.003 0.000 0.278 99 L C -1.473 175.513 176.870 0.194 0.000 0.996 99 L CA -0.619 54.340 54.840 0.199 0.000 0.831 99 L CB 0.848 42.943 42.059 0.060 0.000 1.232 99 L HN 0.356 nan 8.230 nan 0.000 0.413 100 I N 6.430 127.112 120.570 0.187 0.000 2.378 100 I HA 0.372 4.541 4.170 -0.003 0.000 0.291 100 I C -0.290 175.900 176.117 0.122 0.000 0.992 100 I CA -0.723 60.665 61.300 0.147 0.000 1.154 100 I CB 1.636 39.712 38.000 0.126 0.000 1.315 100 I HN 0.225 nan 8.210 nan 0.000 0.448 101 V N 5.419 125.395 119.914 0.102 0.000 2.333 101 V HA 0.506 4.625 4.120 -0.003 0.000 0.274 101 V C 0.815 176.956 176.094 0.078 0.000 1.028 101 V CA -0.505 61.842 62.300 0.079 0.000 0.851 101 V CB 1.263 33.117 31.823 0.051 0.000 1.000 101 V HN 0.932 nan 8.190 nan 0.000 0.456 102 G N 3.179 112.028 108.800 0.082 0.000 2.741 102 G HA2 0.170 4.128 3.960 -0.003 0.000 0.336 102 G HA3 0.170 4.128 3.960 -0.003 0.000 0.336 102 G C 0.618 175.568 174.900 0.083 0.000 1.022 102 G CA -0.431 44.722 45.100 0.088 0.000 1.193 102 G HN 0.596 nan 8.290 nan 0.000 0.455 103 N N 1.375 120.118 118.700 0.072 0.000 2.381 103 N HA -0.059 4.679 4.740 -0.003 0.000 0.182 103 N C 1.761 177.323 175.510 0.087 0.000 1.025 103 N CA 0.858 53.944 53.050 0.060 0.000 0.888 103 N CB 0.358 38.861 38.487 0.028 0.000 0.965 103 N HN 0.506 nan 8.380 nan 0.000 0.438 104 K N 0.051 120.526 120.400 0.124 0.000 2.360 104 K HA 0.269 4.587 4.320 -0.003 0.000 0.196 104 K C 0.276 176.993 176.600 0.196 0.000 1.049 104 K CA -0.238 56.144 56.287 0.159 0.000 1.049 104 K CB 0.730 33.338 32.500 0.180 0.000 0.881 104 K HN -0.016 nan 8.250 nan 0.000 0.542 105 A N 1.785 124.684 122.820 0.131 0.000 2.548 105 A HA 0.067 4.386 4.320 -0.003 0.000 0.247 105 A C -0.184 177.540 177.584 0.234 0.000 1.067 105 A CA 0.101 52.188 52.037 0.083 0.000 0.757 105 A CB -0.271 18.747 19.000 0.030 0.000 0.996 105 A HN 0.040 nan 8.150 nan 0.000 0.504 106 F N 1.483 121.381 119.950 -0.086 0.000 2.545 106 F HA 0.191 4.735 4.527 0.028 0.000 0.348 106 F C 1.908 177.728 175.800 0.033 0.000 1.163 106 F CA 0.784 58.770 58.000 -0.023 0.000 1.331 106 F CB 0.465 39.454 39.000 -0.019 0.000 1.138 106 F HN 0.659 nan 8.300 nan 0.000 0.602 107 T N -1.632 113.045 114.554 0.205 0.000 3.132 107 T HA 0.317 4.666 4.350 -0.003 0.000 0.274 107 T C 0.129 174.918 174.700 0.149 0.000 1.011 107 T CA -0.283 61.908 62.100 0.152 0.000 0.899 107 T CB 0.039 68.959 68.868 0.088 0.000 1.089 107 T HN 0.547 nan 8.240 nan 0.000 0.543 108 Q N 0.876 120.793 119.800 0.196 0.000 2.528 108 Q HA 0.460 4.798 4.340 -0.003 0.000 0.289 108 Q C -3.016 173.166 176.000 0.304 0.000 1.091 108 Q CA -2.751 53.162 55.803 0.184 0.000 0.797 108 Q CB 1.961 30.757 28.738 0.097 0.000 1.466 108 Q HN 0.032 nan 8.270 nan 0.000 0.436 109 P HA -0.069 nan 4.420 nan 0.000 0.264 109 P C -1.246 176.161 177.300 0.178 0.000 1.179 109 P CA 0.660 63.809 63.100 0.081 0.000 0.763 109 P CB 0.125 31.812 31.700 -0.021 0.000 0.806 110 F N -1.090 118.930 119.950 0.118 0.000 2.664 110 F HA 0.659 5.174 4.527 -0.022 0.000 0.329 110 F C 0.019 175.856 175.800 0.061 0.000 1.090 110 F CA -1.625 56.452 58.000 0.128 0.000 0.978 110 F CB 0.638 39.716 39.000 0.130 0.000 1.378 110 F HN 0.107 nan 8.300 nan 0.000 0.495 111 S N 1.053 116.877 115.700 0.207 0.000 2.505 111 S HA 0.280 4.748 4.470 -0.003 0.000 0.276 111 S C 0.771 175.452 174.600 0.134 0.000 1.274 111 S CA -0.674 57.578 58.200 0.086 0.000 1.053 111 S CB -0.010 63.247 63.200 0.096 0.000 0.919 111 S HN 0.725 nan 8.310 nan 0.000 0.490 112 L N 4.589 125.807 121.223 -0.007 0.000 2.549 112 L HA -0.046 4.292 4.340 -0.003 0.000 0.229 112 L C 1.443 178.353 176.870 0.066 0.000 1.158 112 L CA 0.836 55.704 54.840 0.047 0.000 0.842 112 L CB -0.591 41.450 42.059 -0.031 0.000 0.952 112 L HN 0.678 nan 8.230 nan 0.000 0.452 113 N N -1.020 117.710 118.700 0.051 0.000 2.336 113 N HA -0.042 4.696 4.740 -0.003 0.000 0.189 113 N C -0.012 175.518 175.510 0.032 0.000 1.113 113 N CA 0.114 53.183 53.050 0.032 0.000 0.858 113 N CB 0.379 38.877 38.487 0.018 0.000 0.970 113 N HN 0.071 nan 8.380 nan 0.000 0.471 114 D N 0.220 120.652 120.400 0.053 0.000 2.621 114 D HA 0.166 4.804 4.640 -0.003 0.000 0.274 114 D C 0.618 176.909 176.300 -0.015 0.000 1.215 114 D CA -0.212 53.797 54.000 0.015 0.000 0.810 114 D CB 0.091 40.897 40.800 0.010 0.000 1.248 114 D HN -0.047 nan 8.370 nan 0.000 0.517 115 L N 1.258 122.467 121.223 -0.023 0.000 2.056 115 L HA 0.029 4.367 4.340 -0.003 0.000 0.207 115 L C -0.624 176.116 176.870 -0.217 0.000 1.078 115 L CA 1.056 55.833 54.840 -0.105 0.000 0.749 115 L CB -1.292 40.739 42.059 -0.046 0.000 0.901 115 L HN 0.242 nan 8.230 nan 0.000 0.433 116 P HA -0.097 nan 4.420 nan 0.000 0.220 116 P C 1.521 178.677 177.300 -0.239 0.000 1.148 116 P CA 1.444 64.424 63.100 -0.200 0.000 0.803 116 P CB -0.136 31.480 31.700 -0.140 0.000 0.782 117 G N -0.028 108.643 108.800 -0.215 0.000 2.534 117 G HA2 -0.062 3.897 3.960 -0.003 0.000 0.217 117 G HA3 -0.062 3.897 3.960 -0.003 0.000 0.217 117 G C 1.020 175.610 174.900 -0.517 0.000 1.128 117 G CA 0.478 45.444 45.100 -0.225 0.000 0.784 117 G HN 0.360 nan 8.290 nan 0.000 0.542 118 A N 0.295 122.656 122.820 -0.765 0.000 3.105 118 A HA 0.550 4.868 4.320 -0.003 0.000 0.272 118 A C 1.506 178.227 177.584 -1.438 0.000 1.466 118 A CA 0.514 51.573 52.037 -1.631 0.000 1.101 118 A CB -0.952 17.342 19.000 -1.177 0.000 1.065 118 A HN 1.440 nan 8.150 nan 0.000 0.643 119 G N 0.566 108.825 108.800 -0.902 0.000 2.246 119 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.273 119 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.273 119 G C 0.402 175.169 174.900 -0.221 0.000 1.055 119 G CA -0.015 44.924 45.100 -0.268 0.000 0.851 119 G HN 0.908 nan 8.290 nan 0.000 0.500 120 R N -2.773 117.541 120.500 -0.311 0.000 3.422 120 R HA -0.236 4.102 4.340 -0.003 0.000 0.267 120 R C 1.533 177.683 176.300 -0.249 0.000 1.074 120 R CA 1.572 57.481 56.100 -0.318 0.000 0.718 120 R CB -2.368 27.611 30.300 -0.536 0.000 1.157 120 R HN 0.755 nan 8.270 nan 0.000 0.440 121 M N 1.461 120.869 119.600 -0.321 0.000 2.267 121 M HA -0.146 4.332 4.480 -0.003 0.000 0.263 121 M C 1.806 178.001 176.300 -0.176 0.000 1.063 121 M CA 2.398 57.519 55.300 -0.298 0.000 1.090 121 M CB -0.147 32.112 32.600 -0.568 0.000 1.392 121 M HN 0.320 nan 8.290 nan 0.000 0.422 122 D N -0.996 119.305 120.400 -0.166 0.000 2.182 122 D HA -0.156 4.482 4.640 -0.003 0.000 0.201 122 D C 1.767 178.026 176.300 -0.068 0.000 0.986 122 D CA 1.612 55.552 54.000 -0.099 0.000 0.847 122 D CB -0.981 39.758 40.800 -0.100 0.000 0.942 122 D HN 0.352 nan 8.370 nan 0.000 0.467 123 V N 0.739 120.607 119.914 -0.077 0.000 2.255 123 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 123 V C 2.763 178.855 176.094 -0.004 0.000 1.051 123 V CA 1.314 63.598 62.300 -0.028 0.000 1.018 123 V CB -0.582 31.247 31.823 0.010 0.000 0.641 123 V HN 0.109 nan 8.190 nan 0.000 0.445 124 L N -0.575 120.646 121.223 -0.003 0.000 2.046 124 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 124 L C 2.566 179.450 176.870 0.023 0.000 1.077 124 L CA 1.841 56.693 54.840 0.020 0.000 0.747 124 L CB -1.238 40.834 42.059 0.023 0.000 0.896 124 L HN 0.358 nan 8.230 nan 0.000 0.432 125 C N -0.703 118.605 119.300 0.015 0.000 2.413 125 C HA -0.188 4.271 4.460 -0.003 0.000 0.276 125 C C 2.897 177.902 174.990 0.025 0.000 1.236 125 C CA 0.723 59.762 59.018 0.034 0.000 1.735 125 C CB -0.937 26.822 27.740 0.032 0.000 2.031 125 C HN 0.471 nan 8.230 nan 0.000 0.474 126 R N -0.421 120.081 120.500 0.003 0.000 2.081 126 R HA -0.150 4.188 4.340 -0.003 0.000 0.235 126 R C 2.163 178.455 176.300 -0.013 0.000 1.131 126 R CA 1.809 57.906 56.100 -0.006 0.000 0.960 126 R CB -0.714 29.576 30.300 -0.017 0.000 0.856 126 R HN 0.548 nan 8.270 nan 0.000 0.436 127 C N -0.148 119.142 119.300 -0.017 0.000 2.429 127 C HA -0.078 4.380 4.460 -0.003 0.000 0.277 127 C C 2.721 177.667 174.990 -0.074 0.000 1.262 127 C CA 1.049 60.034 59.018 -0.055 0.000 1.733 127 C CB -0.779 26.946 27.740 -0.026 0.000 2.010 127 C HN 0.547 nan 8.230 nan 0.000 0.483 128 T N -0.058 114.489 114.554 -0.012 0.000 2.708 128 T HA -0.177 4.172 4.350 -0.003 0.000 0.266 128 T C 2.055 176.784 174.700 0.048 0.000 1.037 128 T CA 1.906 64.009 62.100 0.005 0.000 1.146 128 T CB -0.440 68.453 68.868 0.042 0.000 0.865 128 T HN 0.605 nan 8.240 nan 0.000 0.435 129 S N 0.561 116.325 115.700 0.107 0.000 2.359 129 S HA -0.161 4.307 4.470 -0.003 0.000 0.224 129 S C 2.114 176.833 174.600 0.198 0.000 1.035 129 S CA 1.096 59.438 58.200 0.236 0.000 1.018 129 S CB -0.318 62.943 63.200 0.102 0.000 0.876 129 S HN 0.321 nan 8.310 nan 0.000 0.448 130 Q N 0.521 120.349 119.800 0.048 0.000 2.297 130 Q HA 0.209 4.547 4.340 -0.003 0.000 0.204 130 Q C 2.341 178.327 176.000 -0.023 0.000 0.962 130 Q CA 1.108 56.918 55.803 0.012 0.000 0.879 130 Q CB -0.776 27.939 28.738 -0.037 0.000 0.947 130 Q HN 0.668 nan 8.270 nan 0.000 0.462 131 A N 0.265 122.997 122.820 -0.147 0.000 1.929 131 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 131 A C 2.064 179.685 177.584 0.061 0.000 1.176 131 A CA 0.875 52.756 52.037 -0.259 0.000 0.628 131 A CB -0.270 18.422 19.000 -0.514 0.000 0.816 131 A HN 0.294 nan 8.150 nan 0.000 0.444 132 L N -2.576 118.620 121.223 -0.045 0.000 2.286 132 L HA 0.251 4.590 4.340 -0.003 0.000 0.203 132 L C -0.081 176.595 176.870 -0.324 0.000 1.068 132 L CA -0.073 54.630 54.840 -0.227 0.000 0.811 132 L CB 0.014 41.792 42.059 -0.469 0.000 0.989 132 L HN 0.248 nan 8.230 nan 0.000 0.467 133 F N 0.908 120.833 119.950 -0.041 0.000 2.404 133 F HA 0.463 4.988 4.527 -0.004 0.000 0.339 133 F C 0.396 176.148 175.800 -0.079 0.000 1.105 133 F CA -0.887 57.082 58.000 -0.052 0.000 1.087 133 F CB 1.121 40.095 39.000 -0.044 0.000 1.143 133 F HN -0.153 nan 8.300 nan 0.000 0.491 134 I N -1.726 118.901 120.570 0.094 0.000 3.516 134 I HA 0.526 4.694 4.170 -0.003 0.000 0.297 134 I C 0.933 177.042 176.117 -0.013 0.000 1.139 134 I CA -0.807 60.492 61.300 -0.003 0.000 1.020 134 I CB 1.261 39.207 38.000 -0.089 0.000 1.341 134 I HN 0.410 nan 8.210 nan 0.000 0.490 135 S N -0.493 115.122 115.700 -0.141 0.000 2.368 135 S HA -0.170 4.298 4.470 -0.003 0.000 0.225 135 S C 1.660 176.182 174.600 -0.130 0.000 1.030 135 S CA 1.785 59.869 58.200 -0.193 0.000 0.999 135 S CB -0.806 62.181 63.200 -0.355 0.000 0.844 135 S HN 0.777 nan 8.310 nan 0.000 0.459 136 H N -0.341 118.730 119.070 0.002 0.000 2.548 136 H HA 0.369 4.924 4.556 -0.003 0.000 0.268 136 H C 1.209 176.555 175.328 0.029 0.000 0.975 136 H CA 0.054 56.104 56.048 0.004 0.000 1.195 136 H CB 0.313 30.064 29.762 -0.019 0.000 1.397 136 H HN 0.526 nan 8.280 nan 0.000 0.572 137 G N 0.137 109.023 108.800 0.144 0.000 2.366 137 G HA2 0.003 3.962 3.960 -0.003 0.000 0.190 137 G HA3 0.003 3.962 3.960 -0.003 0.000 0.190 137 G C -1.351 173.594 174.900 0.076 0.000 1.299 137 G CA -0.778 44.412 45.100 0.150 0.000 1.056 137 G HN 0.036 nan 8.290 nan 0.000 0.468 138 I N 1.232 121.775 120.570 -0.045 0.000 2.428 138 I HA 0.394 4.562 4.170 -0.003 0.000 0.296 138 I C 0.631 176.672 176.117 -0.125 0.000 0.985 138 I CA -0.675 60.490 61.300 -0.225 0.000 1.260 138 I CB 1.505 39.308 38.000 -0.328 0.000 1.389 138 I HN 0.298 nan 8.210 nan 0.000 0.484 139 R N 5.261 125.678 120.500 -0.137 0.000 2.343 139 R HA 0.155 4.493 4.340 -0.003 0.000 0.326 139 R C 0.686 176.976 176.300 -0.017 0.000 1.055 139 R CA -0.126 55.941 56.100 -0.055 0.000 0.961 139 R CB 0.387 30.657 30.300 -0.050 0.000 0.978 139 R HN 0.529 nan 8.270 nan 0.000 0.443 140 R N 1.332 121.837 120.500 0.010 0.000 2.276 140 R HA -0.073 4.265 4.340 -0.003 0.000 0.203 140 R C 0.517 176.847 176.300 0.049 0.000 1.017 140 R CA 0.918 57.028 56.100 0.017 0.000 1.010 140 R CB 0.156 30.466 30.300 0.018 0.000 0.900 140 R HN 0.646 nan 8.270 nan 0.000 0.469 141 D N -0.494 119.958 120.400 0.088 0.000 2.340 141 D HA 0.007 4.645 4.640 -0.003 0.000 0.217 141 D C 0.131 176.530 176.300 0.165 0.000 1.081 141 D CA 0.003 54.074 54.000 0.117 0.000 0.842 141 D CB 0.203 41.084 40.800 0.134 0.000 0.934 141 D HN -0.163 nan 8.370 nan 0.000 0.511 142 V N 0.591 120.603 119.914 0.163 0.000 2.532 142 V HA 0.321 4.439 4.120 -0.003 0.000 0.295 142 V C 0.115 176.301 176.094 0.154 0.000 1.041 142 V CA -0.705 61.736 62.300 0.235 0.000 0.926 142 V CB 1.926 33.935 31.823 0.311 0.000 0.992 142 V HN 0.010 nan 8.190 nan 0.000 0.457 143 E N 2.550 122.862 120.200 0.186 0.000 2.222 143 E HA 0.604 4.953 4.350 -0.003 0.000 0.267 143 E C -1.555 175.082 176.600 0.061 0.000 0.884 143 E CA -0.674 55.747 56.400 0.035 0.000 0.764 143 E CB 2.695 32.426 29.700 0.051 0.000 1.169 143 E HN 0.401 nan 8.360 nan 0.000 0.413 144 V N 3.410 123.261 119.914 -0.104 0.000 2.417 144 V HA 0.298 4.416 4.120 -0.003 0.000 0.291 144 V C -1.186 174.763 176.094 -0.242 0.000 1.024 144 V CA -0.704 61.594 62.300 -0.002 0.000 0.861 144 V CB 0.487 32.320 31.823 0.017 0.000 0.985 144 V HN 0.579 nan 8.190 nan 0.000 0.436 145 Y N 5.069 125.419 120.300 0.083 0.000 2.328 145 Y HA 0.656 5.204 4.550 -0.004 0.000 0.337 145 Y C -0.029 175.943 175.900 0.120 0.000 0.966 145 Y CA -0.655 57.502 58.100 0.096 0.000 1.136 145 Y CB 1.576 40.095 38.460 0.097 0.000 1.170 145 Y HN 0.421 nan 8.280 nan 0.000 0.470 146 L N 5.195 126.570 121.223 0.254 0.000 2.313 146 L HA 0.502 4.841 4.340 -0.003 0.000 0.283 146 L C -1.071 175.927 176.870 0.212 0.000 1.013 146 L CA -1.005 53.953 54.840 0.197 0.000 0.816 146 L CB 1.664 43.812 42.059 0.148 0.000 1.236 146 L HN 0.430 nan 8.230 nan 0.000 0.419 147 L N 4.786 126.107 121.223 0.163 0.000 2.305 147 L HA 0.572 4.910 4.340 -0.003 0.000 0.284 147 L C -1.100 175.833 176.870 0.105 0.000 1.013 147 L CA -0.182 54.736 54.840 0.130 0.000 0.819 147 L CB 1.322 43.437 42.059 0.094 0.000 1.227 147 L HN 0.382 nan 8.230 nan 0.000 0.417 148 L N 6.425 127.710 121.223 0.103 0.000 2.325 148 L HA 0.445 4.783 4.340 -0.003 0.000 0.281 148 L C 0.306 177.225 176.870 0.082 0.000 1.004 148 L CA 0.112 55.010 54.840 0.097 0.000 0.823 148 L CB 1.687 43.813 42.059 0.111 0.000 1.236 148 L HN 0.614 nan 8.230 nan 0.000 0.415 149 L N 2.231 123.500 121.223 0.077 0.000 3.016 149 L HA 0.388 4.727 4.340 -0.003 0.000 0.267 149 L C 1.176 178.083 176.870 0.062 0.000 1.182 149 L CA -0.168 54.707 54.840 0.058 0.000 0.997 149 L CB 0.476 42.561 42.059 0.043 0.000 1.354 149 L HN 0.763 nan 8.230 nan 0.000 0.569 150 G N 0.947 109.804 108.800 0.095 0.000 2.621 150 G HA2 0.331 4.289 3.960 -0.003 0.000 0.271 150 G HA3 0.331 4.289 3.960 -0.003 0.000 0.271 150 G C -2.502 172.411 174.900 0.023 0.000 1.236 150 G CA -0.776 44.387 45.100 0.104 0.000 0.958 150 G HN -0.162 nan 8.290 nan 0.000 0.512 151 P HA 0.214 nan 4.420 nan 0.000 0.274 151 P C -2.285 174.867 177.300 -0.245 0.000 1.246 151 P CA -1.268 61.724 63.100 -0.179 0.000 0.795 151 P CB 2.129 33.670 31.700 -0.265 0.000 1.006 152 P HA 0.106 nan 4.420 nan 0.000 0.272 152 P C -0.092 177.179 177.300 -0.049 0.000 1.276 152 P CA 0.301 63.336 63.100 -0.108 0.000 0.871 152 P CB 0.301 31.940 31.700 -0.101 0.000 1.313 153 S N 1.316 117.003 115.700 -0.022 0.000 2.139 153 S HA 0.356 4.824 4.470 -0.003 0.000 0.183 153 S C -2.556 172.051 174.600 0.011 0.000 1.473 153 S CA -1.202 56.996 58.200 -0.002 0.000 1.263 153 S CB 0.214 63.418 63.200 0.007 0.000 1.170 153 S HN 0.162 nan 8.310 nan 0.000 0.430 154 P HA 0.438 nan 4.420 nan 0.000 0.276 154 P C -2.709 174.595 177.300 0.007 0.000 1.244 154 P CA -1.260 61.850 63.100 0.017 0.000 0.801 154 P CB -0.161 31.549 31.700 0.016 0.000 1.006 155 P HA 0.445 nan 4.420 nan 0.000 0.284 155 P C -0.830 176.483 177.300 0.023 0.000 1.258 155 P CA -0.424 62.685 63.100 0.015 0.000 0.824 155 P CB 1.380 33.080 31.700 -0.000 0.000 1.038 156 K N 0.528 120.958 120.400 0.050 0.000 2.422 156 K HA 0.576 4.894 4.320 -0.003 0.000 0.251 156 K C -0.783 175.882 176.600 0.108 0.000 0.933 156 K CA -0.612 55.716 56.287 0.070 0.000 0.798 156 K CB 2.163 34.720 32.500 0.096 0.000 1.238 156 K HN 0.327 nan 8.250 nan 0.000 0.428 157 S N 1.937 117.718 115.700 0.134 0.000 2.503 157 S HA 0.581 5.049 4.470 -0.003 0.000 0.301 157 S C -0.521 174.360 174.600 0.469 0.000 1.087 157 S CA -0.716 57.646 58.200 0.270 0.000 1.042 157 S CB 0.959 64.299 63.200 0.233 0.000 1.043 157 S HN 0.384 nan 8.310 nan 0.000 0.489 158 I N 2.723 123.557 120.570 0.441 0.000 2.509 158 I HA 0.461 4.629 4.170 -0.003 0.000 0.293 158 I C -1.170 175.026 176.117 0.132 0.000 1.020 158 I CA -0.890 60.612 61.300 0.336 0.000 1.088 158 I CB 1.826 39.941 38.000 0.192 0.000 1.267 158 I HN 0.390 nan 8.210 nan 0.000 0.430 159 L N 7.884 128.988 121.223 -0.198 0.000 2.325 159 L HA 0.642 4.980 4.340 -0.003 0.000 0.281 159 L C -1.263 175.423 176.870 -0.306 0.000 1.004 159 L CA -0.038 54.445 54.840 -0.596 0.000 0.823 159 L CB 1.233 42.507 42.059 -1.307 0.000 1.236 159 L HN 0.393 nan 8.230 nan 0.000 0.415 160 I N 5.025 125.419 120.570 -0.293 0.000 2.355 160 I HA 0.392 4.560 4.170 -0.003 0.000 0.288 160 I C -0.156 175.848 176.117 -0.187 0.000 0.999 160 I CA -0.259 60.938 61.300 -0.171 0.000 1.163 160 I CB 1.294 39.219 38.000 -0.125 0.000 1.316 160 I HN 0.470 nan 8.210 nan 0.000 0.454 161 K N 4.657 124.991 120.400 -0.110 0.000 2.292 161 K HA 0.331 4.649 4.320 -0.003 0.000 0.270 161 K C 1.206 177.773 176.600 -0.055 0.000 1.062 161 K CA -0.285 55.953 56.287 -0.082 0.000 0.916 161 K CB 1.545 34.033 32.500 -0.021 0.000 1.166 161 K HN 0.865 nan 8.250 nan 0.000 0.458 162 G N 2.870 111.635 108.800 -0.057 0.000 2.469 162 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.219 162 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.219 162 G C 0.996 175.864 174.900 -0.053 0.000 1.150 162 G CA 1.103 46.158 45.100 -0.076 0.000 0.763 162 G HN 0.746 nan 8.290 nan 0.000 0.561 163 D N 0.030 120.420 120.400 -0.018 0.000 2.378 163 D HA 0.008 4.646 4.640 -0.003 0.000 0.227 163 D C 1.648 177.950 176.300 0.003 0.000 1.012 163 D CA 0.611 54.608 54.000 -0.004 0.000 0.905 163 D CB -0.170 40.636 40.800 0.010 0.000 0.895 163 D HN 0.483 nan 8.370 nan 0.000 0.532 164 E N -0.182 120.021 120.200 0.004 0.000 2.485 164 E HA 0.090 4.439 4.350 -0.003 0.000 0.213 164 E C 0.325 176.933 176.600 0.013 0.000 0.923 164 E CA -0.118 56.296 56.400 0.023 0.000 1.054 164 E CB 1.477 31.213 29.700 0.060 0.000 1.077 164 E HN 0.226 nan 8.360 nan 0.000 0.509 165 V N 0.048 119.953 119.914 -0.014 0.000 2.655 165 V HA 0.150 4.269 4.120 -0.003 0.000 0.300 165 V C 0.735 176.837 176.094 0.012 0.000 1.044 165 V CA -0.009 62.283 62.300 -0.014 0.000 1.095 165 V CB 1.215 32.990 31.823 -0.080 0.000 0.952 165 V HN 0.107 nan 8.190 nan 0.000 0.485 166 R N 2.347 122.875 120.500 0.046 0.000 2.342 166 R HA 0.355 4.693 4.340 -0.003 0.000 0.204 166 R C 0.317 176.658 176.300 0.067 0.000 0.882 166 R CA -0.092 56.038 56.100 0.049 0.000 1.041 166 R CB 0.562 30.887 30.300 0.042 0.000 1.188 166 R HN 0.673 nan 8.270 nan 0.000 0.598 167 R N 1.008 121.569 120.500 0.103 0.000 2.629 167 R HA 0.373 4.711 4.340 -0.003 0.000 0.275 167 R C -1.188 175.254 176.300 0.237 0.000 1.719 167 R CA -0.095 56.081 56.100 0.125 0.000 1.472 167 R CB 1.540 31.879 30.300 0.065 0.000 1.237 167 R HN 0.014 nan 8.270 nan 0.000 0.589 168 M N 1.291 121.023 119.600 0.220 0.000 2.484 168 M HA 0.403 4.881 4.480 -0.003 0.000 0.289 168 M C -1.235 175.253 176.300 0.313 0.000 1.206 168 M CA -0.431 55.042 55.300 0.288 0.000 0.892 168 M CB 2.692 35.373 32.600 0.136 0.000 1.712 168 M HN 0.451 nan 8.290 nan 0.000 0.462 169 S N 2.509 118.276 115.700 0.113 0.000 2.632 169 S HA 0.720 5.188 4.470 -0.003 0.000 0.289 169 S C -2.631 171.615 174.600 -0.588 0.000 1.115 169 S CA -1.127 56.899 58.200 -0.291 0.000 0.889 169 S CB 1.745 64.849 63.200 -0.159 0.000 1.116 169 S HN 0.597 nan 8.310 nan 0.000 0.486 170 P HA 0.046 nan 4.420 nan 0.000 0.233 170 P C -0.144 176.991 177.300 -0.275 0.000 1.167 170 P CA 0.553 63.199 63.100 -0.757 0.000 0.770 170 P CB -0.480 30.785 31.700 -0.726 0.000 0.837 171 D N 0.654 120.932 120.400 -0.203 0.000 2.399 171 D HA -0.043 4.595 4.640 -0.003 0.000 0.241 171 D C 0.745 177.023 176.300 -0.036 0.000 1.133 171 D CA -0.125 53.817 54.000 -0.097 0.000 0.890 171 D CB 1.538 42.292 40.800 -0.076 0.000 1.201 171 D HN 0.120 nan 8.370 nan 0.000 0.432 172 E N 0.643 120.833 120.200 -0.017 0.000 2.118 172 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 172 E C 2.065 178.693 176.600 0.048 0.000 0.992 172 E CA 0.937 57.347 56.400 0.016 0.000 0.804 172 E CB 0.034 29.736 29.700 0.005 0.000 0.741 172 E HN 0.474 nan 8.360 nan 0.000 0.458 173 R N 0.889 121.408 120.500 0.032 0.000 2.092 173 R HA -0.120 4.218 4.340 -0.003 0.000 0.231 173 R C 2.252 178.588 176.300 0.061 0.000 1.119 173 R CA 1.181 57.308 56.100 0.045 0.000 0.970 173 R CB -0.092 30.217 30.300 0.016 0.000 0.864 173 R HN 0.153 nan 8.270 nan 0.000 0.440 174 N N 0.208 118.942 118.700 0.057 0.000 2.106 174 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 174 N C 1.719 177.370 175.510 0.236 0.000 1.029 174 N CA 1.619 54.731 53.050 0.103 0.000 0.848 174 N CB 0.047 38.584 38.487 0.084 0.000 1.007 174 N HN 0.047 nan 8.380 nan 0.000 0.423 175 V N 1.933 121.969 119.914 0.205 0.000 2.332 175 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 175 V C 2.681 178.929 176.094 0.256 0.000 1.055 175 V CA 1.905 64.349 62.300 0.240 0.000 1.038 175 V CB -1.121 30.791 31.823 0.149 0.000 0.651 175 V HN 0.417 nan 8.190 nan 0.000 0.450 176 A N 0.581 123.529 122.820 0.213 0.000 1.940 176 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 176 A C 2.430 180.149 177.584 0.225 0.000 1.176 176 A CA 1.970 54.185 52.037 0.297 0.000 0.631 176 A CB -1.240 17.956 19.000 0.326 0.000 0.814 176 A HN 0.546 nan 8.150 nan 0.000 0.446 177 G N -1.283 107.582 108.800 0.109 0.000 2.440 177 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.218 177 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.218 177 G C 1.498 176.396 174.900 -0.003 0.000 1.154 177 G CA 1.100 46.186 45.100 -0.023 0.000 0.767 177 G HN 0.720 nan 8.290 nan 0.000 0.552 178 H N 0.300 119.442 119.070 0.121 0.000 2.321 178 H HA 0.013 4.567 4.556 -0.003 0.000 0.300 178 H C 2.757 178.179 175.328 0.157 0.000 1.087 178 H CA 1.258 57.423 56.048 0.195 0.000 1.319 178 H CB -0.043 29.843 29.762 0.205 0.000 1.379 178 H HN 0.323 nan 8.280 nan 0.000 0.501 179 I N 0.932 121.682 120.570 0.300 0.000 2.179 179 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 179 I C 2.745 179.018 176.117 0.261 0.000 1.088 179 I CA 1.237 62.705 61.300 0.279 0.000 1.357 179 I CB -0.200 37.999 38.000 0.331 0.000 1.051 179 I HN 0.140 nan 8.210 nan 0.000 0.409 180 K N 1.485 121.982 120.400 0.163 0.000 2.063 180 K HA -0.234 4.085 4.320 -0.003 0.000 0.208 180 K C 2.113 178.708 176.600 -0.007 0.000 1.048 180 K CA 1.621 57.855 56.287 -0.088 0.000 0.928 180 K CB 0.020 32.217 32.500 -0.504 0.000 0.713 180 K HN 0.191 nan 8.250 nan 0.000 0.442 181 K N -0.009 120.410 120.400 0.031 0.000 2.057 181 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 181 K C 2.146 178.783 176.600 0.062 0.000 1.049 181 K CA 1.332 57.654 56.287 0.057 0.000 0.931 181 K CB -0.178 32.404 32.500 0.136 0.000 0.714 181 K HN 0.229 nan 8.250 nan 0.000 0.440 182 A N 1.224 124.088 122.820 0.074 0.000 1.933 182 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 182 A C 2.009 179.653 177.584 0.099 0.000 1.175 182 A CA 1.266 53.343 52.037 0.066 0.000 0.628 182 A CB -0.604 18.447 19.000 0.084 0.000 0.814 182 A HN 0.189 nan 8.150 nan 0.000 0.444 183 L N -1.015 120.285 121.223 0.129 0.000 2.465 183 L HA -0.079 4.259 4.340 -0.003 0.000 0.224 183 L C 2.686 179.614 176.870 0.096 0.000 1.145 183 L CA 0.604 55.528 54.840 0.139 0.000 0.834 183 L CB -0.321 41.867 42.059 0.216 0.000 0.944 183 L HN 0.450 nan 8.230 nan 0.000 0.451 184 A N -0.689 122.172 122.820 0.068 0.000 2.132 184 A HA 0.114 4.432 4.320 -0.003 0.000 0.213 184 A C 1.028 178.638 177.584 0.042 0.000 1.154 184 A CA 0.076 52.140 52.037 0.045 0.000 0.753 184 A CB -0.011 19.004 19.000 0.024 0.000 0.826 184 A HN 0.095 nan 8.150 nan 0.000 0.469 185 V N 2.492 122.436 119.914 0.049 0.000 2.530 185 V HA 0.087 4.205 4.120 -0.003 0.000 0.282 185 V C -0.044 176.078 176.094 0.046 0.000 1.048 185 V CA -0.690 61.637 62.300 0.045 0.000 0.997 185 V CB 1.026 32.877 31.823 0.047 0.000 0.987 185 V HN 0.441 nan 8.190 nan 0.000 0.477 186 E N 3.906 124.129 120.200 0.038 0.000 2.376 186 E HA 0.301 4.649 4.350 -0.003 0.000 0.266 186 E C -0.166 176.457 176.600 0.039 0.000 1.009 186 E CA 0.047 56.467 56.400 0.034 0.000 0.902 186 E CB 0.969 30.685 29.700 0.026 0.000 0.972 186 E HN 0.878 nan 8.360 nan 0.000 0.439 187 C N 0.125 119.447 119.300 0.035 0.000 3.318 187 C HA 0.904 5.362 4.460 -0.003 0.000 0.322 187 C C 0.481 175.478 174.990 0.012 0.000 1.398 187 C CA -0.399 58.641 59.018 0.036 0.000 1.339 187 C CB 1.246 29.022 27.740 0.060 0.000 1.668 187 C HN 0.734 nan 8.230 nan 0.000 0.462 188 G N 0.368 109.167 108.800 -0.002 0.000 3.211 188 G HA2 0.484 4.442 3.960 -0.003 0.000 0.167 188 G HA3 0.484 4.442 3.960 -0.003 0.000 0.167 188 G C 0.227 175.084 174.900 -0.072 0.000 1.212 188 G CA -0.295 44.789 45.100 -0.027 0.000 0.928 188 G HN 0.757 nan 8.290 nan 0.000 0.607 189 K N 0.057 120.405 120.400 -0.086 0.000 2.217 189 K HA 0.057 4.375 4.320 -0.003 0.000 0.202 189 K C 1.404 177.874 176.600 -0.216 0.000 1.051 189 K CA 0.654 56.859 56.287 -0.138 0.000 0.952 189 K CB -0.151 32.291 32.500 -0.097 0.000 0.736 189 K HN 0.438 nan 8.250 nan 0.000 0.453 190 S N -0.668 114.939 115.700 -0.155 0.000 2.651 190 S HA 0.359 4.827 4.470 -0.003 0.000 0.291 190 S C -0.411 174.123 174.600 -0.110 0.000 1.141 190 S CA -1.019 57.084 58.200 -0.161 0.000 1.027 190 S CB 0.660 63.842 63.200 -0.030 0.000 1.043 190 S HN 0.171 nan 8.310 nan 0.000 0.530 191 W N 1.347 122.679 121.300 0.054 0.000 2.322 191 W HA 0.320 4.976 4.660 -0.005 0.000 0.328 191 W C 0.812 177.421 176.519 0.150 0.000 1.395 191 W CA -0.125 57.277 57.345 0.096 0.000 1.267 191 W CB 0.460 29.932 29.460 0.019 0.000 1.259 191 W HN 0.579 nan 8.180 nan 0.000 0.560 192 K N 4.180 124.861 120.400 0.468 0.000 2.274 192 K HA 0.234 4.553 4.320 -0.003 0.000 0.262 192 K C -0.348 176.438 176.600 0.310 0.000 0.961 192 K CA -0.888 55.590 56.287 0.318 0.000 0.833 192 K CB 0.853 33.461 32.500 0.181 0.000 1.102 192 K HN 0.316 nan 8.250 nan 0.000 0.436 193 K N 3.183 123.705 120.400 0.203 0.000 2.368 193 K HA 0.052 4.370 4.320 -0.003 0.000 0.282 193 K C 0.455 176.960 176.600 -0.159 0.000 1.035 193 K CA -0.257 55.922 56.287 -0.180 0.000 0.973 193 K CB 0.914 33.293 32.500 -0.201 0.000 0.957 193 K HN 0.422 nan 8.250 nan 0.000 0.474 194 V N 4.292 124.029 119.914 -0.295 0.000 2.436 194 V HA 0.008 4.127 4.120 -0.003 0.000 0.240 194 V C 0.720 176.689 176.094 -0.209 0.000 1.040 194 V CA 0.940 63.096 62.300 -0.239 0.000 1.052 194 V CB -0.590 31.035 31.823 -0.331 0.000 0.707 194 V HN 0.992 nan 8.190 nan 0.000 0.469 195 H N -3.059 115.929 119.070 -0.136 0.000 2.917 195 H HA 0.297 4.851 4.556 -0.004 0.000 0.269 195 H C -0.637 174.601 175.328 -0.149 0.000 1.488 195 H CA -0.546 55.442 56.048 -0.100 0.000 1.173 195 H CB 0.838 30.579 29.762 -0.035 0.000 1.868 195 H HN 0.010 nan 8.280 nan 0.000 0.600 196 S N 0.187 115.991 115.700 0.174 0.000 2.737 196 S HA 0.209 4.677 4.470 -0.003 0.000 0.315 196 S C 1.416 176.039 174.600 0.037 0.000 1.236 196 S CA 1.270 59.511 58.200 0.068 0.000 1.093 196 S CB -0.419 62.831 63.200 0.084 0.000 0.832 196 S HN 1.056 nan 8.310 nan 0.000 0.507 197 G N 2.078 110.829 108.800 -0.082 0.000 2.168 197 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.263 197 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.263 197 G C 0.034 174.861 174.900 -0.122 0.000 0.977 197 G CA 0.201 45.278 45.100 -0.037 0.000 0.659 197 G HN 0.805 nan 8.290 nan 0.000 0.533 198 V N 0.276 119.973 119.914 -0.362 0.000 2.483 198 V HA 0.718 4.836 4.120 -0.003 0.000 0.297 198 V C -0.511 175.247 176.094 -0.561 0.000 1.027 198 V CA -1.052 61.038 62.300 -0.350 0.000 0.855 198 V CB 1.347 32.968 31.823 -0.337 0.000 0.995 198 V HN 0.263 nan 8.190 nan 0.000 0.424 199 Y N 2.787 122.997 120.300 -0.151 0.000 2.536 199 Y HA 0.806 5.354 4.550 -0.003 0.000 0.347 199 Y C -0.088 175.923 175.900 0.186 0.000 1.000 199 Y CA -1.010 57.081 58.100 -0.015 0.000 1.051 199 Y CB 2.363 40.740 38.460 -0.138 0.000 1.259 199 Y HN 0.453 nan 8.280 nan 0.000 0.468 200 V N 1.755 121.982 119.914 0.522 0.000 3.040 200 V HA 0.900 5.018 4.120 -0.003 0.000 0.312 200 V C -1.070 175.274 176.094 0.416 0.000 1.115 200 V CA -0.255 62.335 62.300 0.483 0.000 0.998 200 V CB 2.170 34.135 31.823 0.237 0.000 1.042 200 V HN 0.957 nan 8.190 nan 0.000 0.433 201 S N 4.494 120.291 115.700 0.161 0.000 2.643 201 S HA 0.573 5.042 4.470 -0.003 0.000 0.270 201 S C -0.533 174.007 174.600 -0.100 0.000 1.166 201 S CA -0.933 57.197 58.200 -0.118 0.000 0.815 201 S CB 1.769 64.602 63.200 -0.612 0.000 1.139 201 S HN 0.722 nan 8.310 nan 0.000 0.472 202 R N 0.397 120.821 120.500 -0.127 0.000 2.702 202 R HA 0.258 4.597 4.340 -0.003 0.000 0.314 202 R C -0.476 175.752 176.300 -0.120 0.000 1.152 202 R CA -0.293 55.757 56.100 -0.083 0.000 1.097 202 R CB 0.015 30.285 30.300 -0.051 0.000 1.343 202 R HN 0.448 nan 8.270 nan 0.000 0.575 203 K N 0.844 121.122 120.400 -0.203 0.000 2.412 203 K HA 0.131 4.449 4.320 -0.003 0.000 0.281 203 K C 0.784 177.323 176.600 -0.102 0.000 1.027 203 K CA -0.121 56.051 56.287 -0.192 0.000 0.989 203 K CB 1.014 33.332 32.500 -0.304 0.000 0.935 203 K HN 0.139 nan 8.250 nan 0.000 0.475 204 G N 1.361 110.113 108.800 -0.080 0.000 2.532 204 G HA2 0.139 4.097 3.960 -0.003 0.000 0.291 204 G HA3 0.139 4.097 3.960 -0.003 0.000 0.291 204 G C 0.624 175.488 174.900 -0.060 0.000 1.349 204 G CA -0.651 44.419 45.100 -0.050 0.000 1.038 204 G HN 0.542 nan 8.290 nan 0.000 0.518 205 L N -0.571 120.621 121.223 -0.052 0.000 2.017 205 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 205 L C 2.614 179.411 176.870 -0.121 0.000 1.073 205 L CA 2.674 57.470 54.840 -0.073 0.000 0.745 205 L CB -0.563 41.459 42.059 -0.061 0.000 0.894 205 L HN 0.814 nan 8.230 nan 0.000 0.432 206 E N -0.631 119.509 120.200 -0.100 0.000 2.072 206 E HA -0.235 4.113 4.350 -0.003 0.000 0.191 206 E C 2.017 178.520 176.600 -0.161 0.000 0.985 206 E CA 1.410 57.736 56.400 -0.123 0.000 0.801 206 E CB -0.101 29.578 29.700 -0.035 0.000 0.750 206 E HN 0.625 nan 8.360 nan 0.000 0.452 207 E N 0.042 120.172 120.200 -0.117 0.000 2.085 207 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 207 E C 2.066 178.576 176.600 -0.149 0.000 0.994 207 E CA 1.095 57.424 56.400 -0.119 0.000 0.801 207 E CB -0.107 29.525 29.700 -0.113 0.000 0.743 207 E HN 0.212 nan 8.360 nan 0.000 0.453 208 L N 0.905 122.039 121.223 -0.149 0.000 2.056 208 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 208 L C 2.035 178.780 176.870 -0.208 0.000 1.078 208 L CA 1.417 56.178 54.840 -0.132 0.000 0.749 208 L CB -0.208 41.809 42.059 -0.070 0.000 0.901 208 L HN 0.165 nan 8.230 nan 0.000 0.433 209 I N -0.220 120.170 120.570 -0.300 0.000 2.315 209 I HA -0.256 3.913 4.170 -0.003 0.000 0.248 209 I C 2.452 178.243 176.117 -0.543 0.000 1.117 209 I CA 1.455 62.490 61.300 -0.442 0.000 1.404 209 I CB -0.749 36.889 38.000 -0.603 0.000 1.071 209 I HN 0.545 nan 8.210 nan 0.000 0.419 210 E N 1.553 121.435 120.200 -0.530 0.000 2.051 210 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 210 E C 1.862 178.400 176.600 -0.103 0.000 0.991 210 E CA 1.458 57.697 56.400 -0.269 0.000 0.799 210 E CB -0.043 29.606 29.700 -0.084 0.000 0.748 210 E HN 0.513 nan 8.360 nan 0.000 0.449 211 E N 0.569 120.710 120.200 -0.100 0.000 2.058 211 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 211 E C 2.397 178.979 176.600 -0.030 0.000 0.997 211 E CA 1.321 57.699 56.400 -0.037 0.000 0.801 211 E CB -0.154 29.543 29.700 -0.005 0.000 0.746 211 E HN 0.347 nan 8.360 nan 0.000 0.450 212 L N 1.156 122.327 121.223 -0.087 0.000 2.131 212 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 212 L C 2.666 179.562 176.870 0.045 0.000 1.092 212 L CA 1.240 56.058 54.840 -0.036 0.000 0.759 212 L CB -0.538 41.409 42.059 -0.186 0.000 0.903 212 L HN 0.180 nan 8.230 nan 0.000 0.435 213 S N -0.883 114.812 115.700 -0.008 0.000 2.469 213 S HA -0.202 4.267 4.470 -0.003 0.000 0.238 213 S C 1.770 176.389 174.600 0.031 0.000 0.998 213 S CA 1.199 59.425 58.200 0.043 0.000 0.957 213 S CB -0.209 63.062 63.200 0.118 0.000 0.764 213 S HN 0.384 nan 8.310 nan 0.000 0.514 214 E N 1.831 122.037 120.200 0.010 0.000 2.208 214 E HA 0.047 4.396 4.350 -0.003 0.000 0.193 214 E C 1.860 178.423 176.600 -0.062 0.000 0.988 214 E CA 1.101 57.493 56.400 -0.013 0.000 0.828 214 E CB -0.126 29.569 29.700 -0.008 0.000 0.763 214 E HN 0.711 nan 8.360 nan 0.000 0.478 215 K N -1.789 118.550 120.400 -0.103 0.000 2.350 215 K HA 0.096 4.414 4.320 -0.003 0.000 0.196 215 K C -0.465 175.882 176.600 -0.421 0.000 1.084 215 K CA 0.117 56.225 56.287 -0.298 0.000 0.967 215 K CB 0.379 32.616 32.500 -0.438 0.000 0.950 215 K HN -0.021 nan 8.250 nan 0.000 0.512 216 Y N 0.251 120.503 120.300 -0.079 0.000 2.524 216 Y HA 0.340 4.889 4.550 -0.003 0.000 0.344 216 Y C -0.406 175.429 175.900 -0.107 0.000 1.012 216 Y CA -1.129 56.906 58.100 -0.109 0.000 1.068 216 Y CB 2.186 40.555 38.460 -0.152 0.000 1.249 216 Y HN -0.205 nan 8.280 nan 0.000 0.468 217 S N 2.905 118.638 115.700 0.054 0.000 2.474 217 S HA 0.423 4.892 4.470 -0.003 0.000 0.276 217 S C -0.230 174.325 174.600 -0.075 0.000 1.227 217 S CA -0.573 57.617 58.200 -0.017 0.000 1.050 217 S CB -0.213 62.958 63.200 -0.048 0.000 0.939 217 S HN 0.370 nan 8.310 nan 0.000 0.490 218 I N 4.159 124.700 120.570 -0.049 0.000 2.416 218 I HA 0.297 4.465 4.170 -0.003 0.000 0.288 218 I C -0.233 175.839 176.117 -0.075 0.000 1.051 218 I CA -0.050 61.201 61.300 -0.082 0.000 1.375 218 I CB 0.440 38.426 38.000 -0.022 0.000 1.407 218 I HN 0.453 nan 8.210 nan 0.000 0.516 219 I N 6.904 127.396 120.570 -0.129 0.000 2.418 219 I HA 0.197 4.365 4.170 -0.003 0.000 0.287 219 I C -0.895 175.302 176.117 0.134 0.000 1.008 219 I CA -0.869 60.409 61.300 -0.037 0.000 1.104 219 I CB 1.691 39.591 38.000 -0.167 0.000 1.264 219 I HN 0.420 nan 8.210 nan 0.000 0.438 220 Y N 7.497 127.813 120.300 0.026 0.000 2.350 220 Y HA 0.473 5.021 4.550 -0.003 0.000 0.340 220 Y C -0.815 175.135 175.900 0.084 0.000 1.006 220 Y CA -1.092 57.040 58.100 0.053 0.000 1.166 220 Y CB 0.834 39.316 38.460 0.036 0.000 1.168 220 Y HN 0.380 nan 8.280 nan 0.000 0.502 221 L N 7.817 129.042 121.223 0.003 0.000 2.260 221 L HA 0.440 4.778 4.340 -0.003 0.000 0.289 221 L C -0.144 176.435 176.870 -0.485 0.000 1.057 221 L CA -0.261 54.492 54.840 -0.145 0.000 0.811 221 L CB 0.619 42.699 42.059 0.035 0.000 1.184 221 L HN 0.582 nan 8.230 nan 0.000 0.429 222 K N 1.732 121.842 120.400 -0.484 0.000 2.527 222 K HA 0.249 4.568 4.320 -0.003 0.000 0.260 222 K C 0.177 176.655 176.600 -0.203 0.000 0.937 222 K CA -0.677 55.356 56.287 -0.423 0.000 0.826 222 K CB 2.177 34.293 32.500 -0.640 0.000 1.359 222 K HN 0.392 nan 8.250 nan 0.000 0.434 223 E N 0.487 120.611 120.200 -0.127 0.000 2.171 223 E HA -0.233 4.116 4.350 -0.003 0.000 0.197 223 E C 0.462 177.026 176.600 -0.060 0.000 0.997 223 E CA 1.961 58.319 56.400 -0.071 0.000 0.810 223 E CB 0.032 29.706 29.700 -0.043 0.000 0.738 223 E HN 0.556 nan 8.360 nan 0.000 0.467 224 D N -0.731 119.629 120.400 -0.067 0.000 2.342 224 D HA 0.091 4.730 4.640 -0.003 0.000 0.221 224 D C 0.857 177.130 176.300 -0.045 0.000 1.101 224 D CA 0.028 54.003 54.000 -0.042 0.000 0.837 224 D CB -0.396 40.390 40.800 -0.023 0.000 0.938 224 D HN 0.069 nan 8.370 nan 0.000 0.508 225 G N 0.098 108.855 108.800 -0.071 0.000 2.653 225 G HA2 0.341 4.300 3.960 -0.003 0.000 0.265 225 G HA3 0.341 4.300 3.960 -0.003 0.000 0.265 225 G C -0.026 174.854 174.900 -0.034 0.000 1.237 225 G CA -0.637 44.429 45.100 -0.057 0.000 0.946 225 G HN 0.098 nan 8.290 nan 0.000 0.522 226 V N 0.478 120.379 119.914 -0.023 0.000 2.673 226 V HA -0.013 4.105 4.120 -0.003 0.000 0.303 226 V C 0.683 176.762 176.094 -0.025 0.000 1.046 226 V CA -0.050 62.240 62.300 -0.017 0.000 1.126 226 V CB 1.019 32.837 31.823 -0.009 0.000 0.934 226 V HN 0.779 nan 8.190 nan 0.000 0.487 227 D N 2.798 123.185 120.400 -0.021 0.000 2.493 227 D HA -0.008 4.630 4.640 -0.003 0.000 0.240 227 D C 1.043 177.317 176.300 -0.044 0.000 1.142 227 D CA 0.243 54.227 54.000 -0.027 0.000 0.872 227 D CB 0.585 41.379 40.800 -0.011 0.000 1.173 227 D HN 0.536 nan 8.370 nan 0.000 0.467 228 I N 2.598 123.116 120.570 -0.087 0.000 2.423 228 I HA -0.241 3.927 4.170 -0.003 0.000 0.254 228 I C 1.460 177.502 176.117 -0.125 0.000 1.151 228 I CA 1.033 62.245 61.300 -0.147 0.000 1.421 228 I CB 0.164 37.967 38.000 -0.328 0.000 1.079 228 I HN 0.307 nan 8.210 nan 0.000 0.431 229 S N 0.949 116.606 115.700 -0.071 0.000 2.562 229 S HA 0.039 4.507 4.470 -0.003 0.000 0.221 229 S C 1.091 175.695 174.600 0.007 0.000 0.975 229 S CA 0.341 58.541 58.200 0.000 0.000 0.918 229 S CB -0.261 62.977 63.200 0.062 0.000 0.772 229 S HN 0.509 nan 8.310 nan 0.000 0.531 230 N N 1.594 120.291 118.700 -0.005 0.000 2.276 230 N HA 0.359 5.098 4.740 -0.003 0.000 0.212 230 N C -0.277 175.231 175.510 -0.003 0.000 1.127 230 N CA 0.016 53.066 53.050 -0.000 0.000 0.834 230 N CB 0.608 39.094 38.487 -0.000 0.000 1.014 230 N HN 0.305 nan 8.380 nan 0.000 0.491 231 A N 0.126 122.941 122.820 -0.008 0.000 2.401 231 A HA 0.589 4.907 4.320 -0.003 0.000 0.310 231 A C -0.731 176.853 177.584 0.001 0.000 1.075 231 A CA -0.610 51.423 52.037 -0.005 0.000 0.746 231 A CB 1.516 20.510 19.000 -0.009 0.000 1.277 231 A HN 0.064 nan 8.150 nan 0.000 0.425 232 Q N 1.675 121.476 119.800 0.003 0.000 2.360 232 Q HA 0.571 4.909 4.340 -0.003 0.000 0.254 232 Q C -1.438 174.566 176.000 0.007 0.000 0.975 232 Q CA 0.051 55.858 55.803 0.006 0.000 0.912 232 Q CB 0.389 29.128 28.738 0.003 0.000 1.212 232 Q HN 0.619 nan 8.270 nan 0.000 0.452 233 L N 6.926 128.159 121.223 0.017 0.000 2.380 233 L HA 0.391 4.729 4.340 -0.003 0.000 0.273 233 L C -1.605 175.266 176.870 0.001 0.000 1.138 233 L CA -1.789 53.063 54.840 0.019 0.000 0.832 233 L CB 0.448 42.543 42.059 0.060 0.000 1.124 233 L HN 0.675 nan 8.230 nan 0.000 0.454 234 P HA 0.103 nan 4.420 nan 0.000 0.271 234 P C -2.226 175.059 177.300 -0.023 0.000 1.233 234 P CA -1.178 61.905 63.100 -0.029 0.000 0.789 234 P CB 0.033 31.705 31.700 -0.047 0.000 0.951 235 P HA -0.044 nan 4.420 nan 0.000 0.227 235 P C 0.075 177.371 177.300 -0.007 0.000 1.161 235 P CA 1.124 64.216 63.100 -0.014 0.000 0.788 235 P CB 0.085 31.772 31.700 -0.021 0.000 0.822 236 N N -0.418 118.274 118.700 -0.014 0.000 2.696 236 N HA 0.215 4.954 4.740 -0.003 0.000 0.308 236 N C -2.907 172.642 175.510 0.065 0.000 1.915 236 N CA -2.227 50.836 53.050 0.022 0.000 0.906 236 N CB 0.021 38.478 38.487 -0.050 0.000 1.284 236 N HN 0.140 nan 8.380 nan 0.000 0.488 237 P HA 0.141 nan 4.420 nan 0.000 0.275 237 P C -0.446 176.524 177.300 -0.550 0.000 1.227 237 P CA -0.424 62.439 63.100 -0.395 0.000 0.781 237 P CB 1.576 32.874 31.700 -0.670 0.000 0.906 238 L N 4.121 124.949 121.223 -0.659 0.000 2.325 238 L HA 0.522 4.860 4.340 -0.003 0.000 0.281 238 L C -1.098 175.355 176.870 -0.695 0.000 1.004 238 L CA -0.757 53.602 54.840 -0.803 0.000 0.823 238 L CB 0.572 42.115 42.059 -0.860 0.000 1.236 238 L HN 0.097 nan 8.230 nan 0.000 0.415 239 F N 4.748 124.488 119.950 -0.350 0.000 2.410 239 F HA 0.466 4.991 4.527 -0.004 0.000 0.349 239 F C 0.084 175.883 175.800 -0.002 0.000 1.117 239 F CA -0.646 57.278 58.000 -0.127 0.000 1.104 239 F CB 1.576 40.525 39.000 -0.085 0.000 1.122 239 F HN 0.063 nan 8.300 nan 0.000 0.483 240 V N 5.639 125.690 119.914 0.227 0.000 2.407 240 V HA 0.438 4.556 4.120 -0.003 0.000 0.278 240 V C 0.063 176.355 176.094 0.330 0.000 1.037 240 V CA -0.592 61.841 62.300 0.221 0.000 0.900 240 V CB 1.191 33.099 31.823 0.143 0.000 0.983 240 V HN 0.551 nan 8.190 nan 0.000 0.459 241 I N 3.516 124.241 120.570 0.259 0.000 2.569 241 I HA 0.570 4.738 4.170 -0.003 0.000 0.290 241 I C 0.763 176.993 176.117 0.188 0.000 1.088 241 I CA -0.443 60.996 61.300 0.232 0.000 1.047 241 I CB 2.121 40.234 38.000 0.189 0.000 1.237 241 I HN 0.700 nan 8.210 nan 0.000 0.421 242 G N 2.995 111.908 108.800 0.188 0.000 2.616 242 G HA2 0.341 4.299 3.960 -0.003 0.000 0.268 242 G HA3 0.341 4.299 3.960 -0.003 0.000 0.268 242 G C -0.407 174.549 174.900 0.093 0.000 1.213 242 G CA -0.263 44.913 45.100 0.128 0.000 0.926 242 G HN 0.706 nan 8.290 nan 0.000 0.523 243 D N -2.324 118.119 120.400 0.071 0.000 2.430 243 D HA 0.010 4.648 4.640 -0.003 0.000 0.285 243 D C 1.773 178.120 176.300 0.078 0.000 1.210 243 D CA 0.095 54.157 54.000 0.104 0.000 1.080 243 D CB -0.397 40.501 40.800 0.162 0.000 1.134 243 D HN 0.516 nan 8.370 nan 0.000 0.562 244 H N -1.073 118.006 119.070 0.015 0.000 2.518 244 H HA 0.004 4.557 4.556 -0.004 0.000 0.289 244 H C 0.672 176.010 175.328 0.016 0.000 1.051 244 H CA 1.377 57.431 56.048 0.010 0.000 1.280 244 H CB -0.221 29.541 29.762 -0.001 0.000 1.380 244 H HN 0.573 nan 8.280 nan 0.000 0.566 245 E N 0.454 120.330 120.200 -0.541 0.000 2.431 245 E HA 0.274 4.622 4.350 -0.003 0.000 0.200 245 E C 0.714 177.235 176.600 -0.131 0.000 0.995 245 E CA 0.213 56.416 56.400 -0.329 0.000 0.915 245 E CB 0.722 30.180 29.700 -0.403 0.000 0.930 245 E HN 0.596 nan 8.360 nan 0.000 0.496 246 G N 1.530 110.283 108.800 -0.079 0.000 2.781 246 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.683 246 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.683 246 G C -0.366 174.545 174.900 0.018 0.000 1.390 246 G CA -0.810 44.295 45.100 0.009 0.000 0.850 246 G HN 0.083 nan 8.290 nan 0.000 0.557 247 L N 1.089 122.356 121.223 0.074 0.000 2.483 247 L HA 0.347 4.685 4.340 -0.003 0.000 0.276 247 L C 1.947 178.831 176.870 0.024 0.000 1.213 247 L CA 0.280 55.144 54.840 0.041 0.000 0.843 247 L CB 0.330 42.405 42.059 0.026 0.000 1.107 247 L HN 1.039 nan 8.230 nan 0.000 0.487 248 T N -1.825 112.730 114.554 0.001 0.000 2.788 248 T HA 0.089 4.438 4.350 -0.003 0.000 0.287 248 T C 0.972 175.674 174.700 0.002 0.000 1.007 248 T CA -0.679 61.421 62.100 0.001 0.000 1.005 248 T CB 1.040 69.905 68.868 -0.005 0.000 1.012 248 T HN 0.632 nan 8.240 nan 0.000 0.530 249 E N 0.368 120.572 120.200 0.007 0.000 2.070 249 E HA -0.187 4.162 4.350 -0.003 0.000 0.197 249 E C 2.164 178.761 176.600 -0.004 0.000 1.004 249 E CA 1.331 57.737 56.400 0.009 0.000 0.805 249 E CB -0.014 29.692 29.700 0.010 0.000 0.744 249 E HN 0.637 nan 8.360 nan 0.000 0.451 250 E N 0.808 121.003 120.200 -0.008 0.000 2.110 250 E HA -0.179 4.170 4.350 -0.003 0.000 0.193 250 E C 2.060 178.645 176.600 -0.026 0.000 0.988 250 E CA 0.973 57.366 56.400 -0.012 0.000 0.804 250 E CB -0.186 29.509 29.700 -0.009 0.000 0.745 250 E HN 0.391 nan 8.360 nan 0.000 0.458 251 Q N 0.392 120.170 119.800 -0.036 0.000 2.119 251 Q HA -0.132 4.207 4.340 -0.003 0.000 0.201 251 Q C 2.086 178.017 176.000 -0.115 0.000 0.972 251 Q CA 1.084 56.849 55.803 -0.064 0.000 0.847 251 Q CB -0.067 28.634 28.738 -0.060 0.000 0.903 251 Q HN 0.379 nan 8.270 nan 0.000 0.433 252 E N 0.901 121.031 120.200 -0.116 0.000 2.077 252 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 252 E C 1.890 178.427 176.600 -0.105 0.000 0.989 252 E CA 0.924 57.216 56.400 -0.179 0.000 0.800 252 E CB 0.029 29.695 29.700 -0.056 0.000 0.746 252 E HN 0.259 nan 8.360 nan 0.000 0.452 253 K N 0.493 120.866 120.400 -0.044 0.000 2.063 253 K HA -0.146 4.173 4.320 -0.003 0.000 0.208 253 K C 2.217 178.813 176.600 -0.006 0.000 1.048 253 K CA 1.280 57.556 56.287 -0.017 0.000 0.928 253 K CB -0.183 32.313 32.500 -0.007 0.000 0.713 253 K HN -0.019 nan 8.250 nan 0.000 0.442 254 V N 1.054 120.963 119.914 -0.008 0.000 2.287 254 V HA -0.239 3.880 4.120 -0.003 0.000 0.248 254 V C 2.293 178.435 176.094 0.080 0.000 1.053 254 V CA 1.622 63.947 62.300 0.042 0.000 1.027 254 V CB -0.372 31.452 31.823 0.001 0.000 0.646 254 V HN 0.099 nan 8.190 nan 0.000 0.447 255 V N -0.340 119.543 119.914 -0.051 0.000 2.343 255 V HA -0.259 3.860 4.120 -0.003 0.000 0.247 255 V C 2.355 178.454 176.094 0.009 0.000 1.051 255 V CA 2.062 64.309 62.300 -0.088 0.000 1.036 255 V CB -0.644 30.971 31.823 -0.345 0.000 0.654 255 V HN 0.580 nan 8.190 nan 0.000 0.451 256 E N -0.451 119.734 120.200 -0.024 0.000 2.338 256 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 256 E C 2.334 178.949 176.600 0.025 0.000 1.007 256 E CA 0.502 56.917 56.400 0.026 0.000 0.849 256 E CB -0.139 29.579 29.700 0.031 0.000 0.774 256 E HN 0.413 nan 8.360 nan 0.000 0.506 257 R N -0.590 119.927 120.500 0.028 0.000 2.152 257 R HA -0.145 4.193 4.340 -0.003 0.000 0.232 257 R C 0.911 177.071 176.300 -0.233 0.000 1.117 257 R CA 1.327 57.367 56.100 -0.100 0.000 0.981 257 R CB 0.128 30.356 30.300 -0.120 0.000 0.870 257 R HN 0.273 nan 8.270 nan 0.000 0.451 258 Y N -1.425 118.851 120.300 -0.039 0.000 2.483 258 Y HA 0.398 4.947 4.550 -0.002 0.000 0.258 258 Y C 0.595 176.476 175.900 -0.032 0.000 1.083 258 Y CA -0.208 57.870 58.100 -0.037 0.000 1.283 258 Y CB 0.514 38.945 38.460 -0.047 0.000 1.178 258 Y HN -0.003 nan 8.280 nan 0.000 0.515 259 A N 0.983 123.880 122.820 0.128 0.000 2.491 259 A HA 0.448 4.766 4.320 -0.003 0.000 0.261 259 A C 1.465 179.079 177.584 0.051 0.000 1.101 259 A CA 0.551 52.637 52.037 0.082 0.000 0.772 259 A CB 0.193 19.255 19.000 0.103 0.000 1.043 259 A HN 0.467 nan 8.150 nan 0.000 0.501 260 A N 3.179 126.017 122.820 0.030 0.000 1.930 260 A HA 0.323 4.642 4.320 -0.003 0.000 0.217 260 A C 0.738 178.332 177.584 0.015 0.000 1.175 260 A CA 1.027 53.071 52.037 0.011 0.000 0.627 260 A CB -0.182 18.814 19.000 -0.007 0.000 0.815 260 A HN 0.756 nan 8.150 nan 0.000 0.443 261 L N -1.663 119.575 121.223 0.026 0.000 2.434 261 L HA 0.424 4.763 4.340 -0.003 0.000 0.260 261 L C -0.585 176.327 176.870 0.069 0.000 0.983 261 L CA -0.700 54.160 54.840 0.033 0.000 0.820 261 L CB 2.449 44.518 42.059 0.016 0.000 1.361 261 L HN 0.111 nan 8.230 nan 0.000 0.410 262 K N 3.256 123.691 120.400 0.059 0.000 2.394 262 K HA 0.743 5.061 4.320 -0.003 0.000 0.260 262 K C -1.790 174.804 176.600 -0.010 0.000 0.967 262 K CA -0.429 55.886 56.287 0.047 0.000 0.855 262 K CB 1.180 33.725 32.500 0.075 0.000 1.101 262 K HN 0.512 nan 8.250 nan 0.000 0.433 263 L N 2.295 123.495 121.223 -0.038 0.000 2.401 263 L HA 0.405 4.743 4.340 -0.003 0.000 0.266 263 L C -0.490 176.340 176.870 -0.068 0.000 0.991 263 L CA -0.979 53.842 54.840 -0.032 0.000 0.818 263 L CB 2.177 44.246 42.059 0.016 0.000 1.321 263 L HN 0.598 nan 8.230 nan 0.000 0.413 264 S N 2.005 117.668 115.700 -0.061 0.000 2.525 264 S HA 0.621 5.089 4.470 -0.003 0.000 0.290 264 S C 0.329 174.897 174.600 -0.052 0.000 1.152 264 S CA -0.566 57.597 58.200 -0.060 0.000 1.072 264 S CB 1.084 64.255 63.200 -0.047 0.000 1.027 264 S HN 0.614 nan 8.310 nan 0.000 0.500 265 L N 2.850 124.050 121.223 -0.039 0.000 2.858 265 L HA 0.419 4.757 4.340 -0.003 0.000 0.251 265 L C 0.527 177.417 176.870 0.033 0.000 1.149 265 L CA -0.144 54.688 54.840 -0.014 0.000 0.955 265 L CB 0.706 42.761 42.059 -0.007 0.000 1.289 265 L HN 0.614 nan 8.230 nan 0.000 0.542 266 S N -0.506 115.202 115.700 0.012 0.000 2.552 266 S HA 0.411 4.879 4.470 -0.003 0.000 0.272 266 S C -2.299 172.305 174.600 0.006 0.000 1.150 266 S CA -0.653 57.558 58.200 0.019 0.000 0.849 266 S CB 1.621 64.829 63.200 0.014 0.000 1.113 266 S HN -0.124 nan 8.310 nan 0.000 0.458 267 P HA 0.213 nan 4.420 nan 0.000 0.237 267 P C -0.120 177.180 177.300 -0.001 0.000 1.178 267 P CA 0.352 63.454 63.100 0.003 0.000 0.766 267 P CB 0.007 31.711 31.700 0.006 0.000 0.876 268 L N -0.822 120.401 121.223 -0.001 0.000 2.334 268 L HA 0.388 4.726 4.340 -0.003 0.000 0.270 268 L C 0.665 177.531 176.870 -0.006 0.000 1.018 268 L CA -1.013 53.826 54.840 -0.003 0.000 0.811 268 L CB 1.606 43.664 42.059 -0.002 0.000 1.271 268 L HN -0.228 nan 8.230 nan 0.000 0.443 269 S N 2.235 117.931 115.700 -0.005 0.000 2.422 269 S HA 0.465 4.934 4.470 -0.003 0.000 0.283 269 S C -0.371 174.228 174.600 -0.002 0.000 1.163 269 S CA -0.568 57.629 58.200 -0.006 0.000 1.054 269 S CB -0.387 62.811 63.200 -0.003 0.000 0.967 269 S HN 0.361 nan 8.310 nan 0.000 0.499 270 L N 4.693 125.914 121.223 -0.003 0.000 2.358 270 L HA 0.536 4.874 4.340 -0.003 0.000 0.268 270 L C 0.253 177.126 176.870 0.005 0.000 1.032 270 L CA -1.183 53.656 54.840 -0.001 0.000 0.805 270 L CB 0.896 42.952 42.059 -0.005 0.000 1.253 270 L HN 0.454 nan 8.230 nan 0.000 0.452 271 L N 0.888 122.114 121.223 0.005 0.000 2.483 271 L HA 0.041 4.379 4.340 -0.003 0.000 0.275 271 L C 1.503 178.379 176.870 0.010 0.000 1.220 271 L CA 0.017 54.864 54.840 0.012 0.000 0.833 271 L CB 0.605 42.667 42.059 0.005 0.000 1.102 271 L HN 0.863 nan 8.230 nan 0.000 0.490 272 A N 1.944 124.777 122.820 0.023 0.000 1.908 272 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 272 A C 2.018 179.600 177.584 -0.004 0.000 1.181 272 A CA 1.717 53.769 52.037 0.025 0.000 0.627 272 A CB -0.475 18.554 19.000 0.048 0.000 0.818 272 A HN 0.910 nan 8.150 nan 0.000 0.445 273 E N 0.273 120.463 120.200 -0.017 0.000 2.274 273 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 273 E C 1.705 178.275 176.600 -0.050 0.000 0.996 273 E CA 1.288 57.659 56.400 -0.048 0.000 0.840 273 E CB -0.545 29.131 29.700 -0.040 0.000 0.772 273 E HN 0.784 nan 8.360 nan 0.000 0.491 274 Q N 0.355 120.136 119.800 -0.031 0.000 2.079 274 Q HA -0.066 4.272 4.340 -0.003 0.000 0.200 274 Q C 2.465 178.447 176.000 -0.030 0.000 0.974 274 Q CA 1.944 57.731 55.803 -0.027 0.000 0.840 274 Q CB -0.271 28.456 28.738 -0.019 0.000 0.898 274 Q HN 0.363 nan 8.270 nan 0.000 0.430 275 C N -0.176 119.106 119.300 -0.030 0.000 2.413 275 C HA -0.106 4.353 4.460 -0.003 0.000 0.276 275 C C 2.647 177.589 174.990 -0.079 0.000 1.248 275 C CA 0.361 59.355 59.018 -0.040 0.000 1.742 275 C CB -0.880 26.847 27.740 -0.021 0.000 2.017 275 C HN 0.341 nan 8.230 nan 0.000 0.481 276 V N 0.763 120.614 119.914 -0.105 0.000 2.255 276 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 276 V C 2.452 178.458 176.094 -0.147 0.000 1.051 276 V CA 2.316 64.472 62.300 -0.241 0.000 1.018 276 V CB -0.748 30.821 31.823 -0.424 0.000 0.641 276 V HN 0.470 nan 8.190 nan 0.000 0.445 277 V N -0.354 119.529 119.914 -0.051 0.000 2.295 277 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 277 V C 2.150 178.297 176.094 0.089 0.000 1.049 277 V CA 2.263 64.590 62.300 0.044 0.000 1.024 277 V CB -0.473 31.354 31.823 0.007 0.000 0.648 277 V HN 0.444 nan 8.190 nan 0.000 0.447 278 I N 0.216 120.813 120.570 0.045 0.000 2.252 278 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 278 I C 2.667 178.892 176.117 0.179 0.000 1.102 278 I CA 1.289 62.655 61.300 0.110 0.000 1.385 278 I CB -0.584 37.470 38.000 0.090 0.000 1.064 278 I HN 0.278 nan 8.210 nan 0.000 0.414 279 A N 0.335 123.150 122.820 -0.009 0.000 1.865 279 A HA -0.287 4.031 4.320 -0.003 0.000 0.217 279 A C 2.239 179.847 177.584 0.040 0.000 1.191 279 A CA 1.821 53.733 52.037 -0.209 0.000 0.623 279 A CB -0.981 17.503 19.000 -0.859 0.000 0.826 279 A HN 0.396 nan 8.150 nan 0.000 0.444 280 H N -1.290 117.854 119.070 0.123 0.000 2.352 280 H HA -0.162 4.392 4.556 -0.003 0.000 0.299 280 H C 2.049 177.487 175.328 0.184 0.000 1.097 280 H CA 1.729 57.899 56.048 0.202 0.000 1.311 280 H CB -0.552 29.316 29.762 0.177 0.000 1.377 280 H HN 0.783 nan 8.280 nan 0.000 0.504 281 H N 0.036 119.220 119.070 0.189 0.000 2.321 281 H HA -0.134 4.421 4.556 -0.003 0.000 0.300 281 H C 2.041 177.387 175.328 0.030 0.000 1.087 281 H CA 1.275 57.362 56.048 0.066 0.000 1.319 281 H CB 0.157 29.900 29.762 -0.033 0.000 1.379 281 H HN 0.422 nan 8.280 nan 0.000 0.501 282 H N 0.560 119.645 119.070 0.025 0.000 2.319 282 H HA -0.126 4.428 4.556 -0.003 0.000 0.299 282 H C 2.728 178.060 175.328 0.007 0.000 1.092 282 H CA 1.555 57.590 56.048 -0.022 0.000 1.302 282 H CB -0.072 29.714 29.762 0.039 0.000 1.373 282 H HN 0.355 nan 8.280 nan 0.000 0.497 283 L N 0.402 121.753 121.223 0.214 0.000 2.093 283 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 283 L C 2.164 179.123 176.870 0.148 0.000 1.085 283 L CA 0.941 55.895 54.840 0.191 0.000 0.755 283 L CB -0.268 41.954 42.059 0.272 0.000 0.904 283 L HN 0.110 nan 8.230 nan 0.000 0.435 284 D N -0.232 120.278 120.400 0.184 0.000 2.144 284 D HA -0.127 4.511 4.640 -0.003 0.000 0.200 284 D C 2.355 178.745 176.300 0.150 0.000 0.978 284 D CA 0.752 54.921 54.000 0.282 0.000 0.833 284 D CB -0.123 40.836 40.800 0.264 0.000 0.961 284 D HN 0.085 nan 8.370 nan 0.000 0.470 285 R N 0.436 120.917 120.500 -0.033 0.000 2.096 285 R HA 0.000 4.338 4.340 -0.003 0.000 0.235 285 R C 2.500 178.792 176.300 -0.013 0.000 1.127 285 R CA 0.368 56.426 56.100 -0.070 0.000 0.968 285 R CB -1.060 29.127 30.300 -0.189 0.000 0.861 285 R HN 0.310 nan 8.270 nan 0.000 0.440 286 L N 0.105 121.325 121.223 -0.005 0.000 2.156 286 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 286 L C 2.598 179.425 176.870 -0.072 0.000 1.095 286 L CA 1.205 56.036 54.840 -0.016 0.000 0.770 286 L CB -0.268 41.796 42.059 0.009 0.000 0.914 286 L HN 0.232 nan 8.230 nan 0.000 0.439 287 Q N -0.858 118.858 119.800 -0.140 0.000 2.204 287 Q HA 0.042 4.380 4.340 -0.003 0.000 0.198 287 Q C 0.176 175.874 176.000 -0.504 0.000 0.946 287 Q CA 0.584 56.142 55.803 -0.407 0.000 0.859 287 Q CB 0.404 28.736 28.738 -0.677 0.000 0.946 287 Q HN 0.218 nan 8.270 nan 0.000 0.474 288 F N 0.000 119.957 119.950 0.012 0.000 2.286 288 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 288 F CA 0.000 58.007 58.000 0.012 0.000 1.383 288 F CB 0.000 39.009 39.000 0.015 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574