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 2o0o_1_C DATA FIRST_RESID 92 DATA SEQUENCE GDKPRAHLTV VRQTPTQHFK NQFPALHWEH ELGLAFTKNR MNYTNKFLLI DATA SEQUENCE PESGDYFIYS QVTFRGMTSE CXXXXXXXXP NKPDSITVVI TKVTDSYPEP DATA SEQUENCE TQLLMGTKSV CEVGSNWFQP IYLGAMFSLQ EGDKLMVNVS DISLVDYTKE DATA SEQUENCE DKTFFGAFLL 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 92 G C 0.000 174.914 174.900 0.024 0.000 0.946 92 G CA 0.000 45.110 45.100 0.016 0.000 0.502 93 D N 1.476 121.892 120.400 0.026 0.000 4.288 93 D HA -0.087 4.554 4.640 0.002 0.000 0.234 93 D C 0.416 176.748 176.300 0.053 0.000 1.054 93 D CA 1.220 55.243 54.000 0.039 0.000 1.227 93 D CB -0.352 40.471 40.800 0.038 0.000 0.788 93 D HN 0.763 nan 8.370 nan 0.000 0.393 94 K N 2.404 122.842 120.400 0.064 0.000 2.210 94 K HA 0.757 5.078 4.320 0.002 0.000 0.236 94 K C -2.618 174.051 176.600 0.116 0.000 1.016 94 K CA -1.690 54.642 56.287 0.075 0.000 0.913 94 K CB 1.397 33.928 32.500 0.051 0.000 1.141 94 K HN 0.036 nan 8.250 nan 0.000 0.462 95 P HA 0.015 nan 4.420 nan 0.000 0.269 95 P C -0.916 176.523 177.300 0.231 0.000 1.215 95 P CA 0.121 63.331 63.100 0.183 0.000 0.780 95 P CB 0.553 32.388 31.700 0.225 0.000 0.898 96 R N 0.073 120.688 120.500 0.190 0.000 2.829 96 R HA 0.815 5.156 4.340 0.002 0.000 0.283 96 R C -2.155 174.117 176.300 -0.048 0.000 1.013 96 R CA -1.127 55.082 56.100 0.183 0.000 0.848 96 R CB 0.340 30.799 30.300 0.265 0.000 1.291 96 R HN 0.535 nan 8.270 nan 0.000 0.496 97 A N 0.521 123.210 122.820 -0.218 0.000 2.597 97 A HA 0.633 4.954 4.320 0.002 0.000 0.292 97 A C -2.094 175.158 177.584 -0.553 0.000 1.057 97 A CA -0.611 51.073 52.037 -0.589 0.000 0.674 97 A CB 1.821 20.603 19.000 -0.364 0.000 1.278 97 A HN 0.880 nan 8.150 nan 0.000 0.416 98 H N 0.551 119.135 119.070 -0.810 0.000 3.172 98 H HA 0.638 5.195 4.556 0.002 0.000 0.322 98 H C -1.659 173.540 175.328 -0.215 0.000 1.003 98 H CA -0.347 55.485 56.048 -0.361 0.000 1.466 98 H CB 0.622 30.360 29.762 -0.040 0.000 1.673 98 H HN 0.603 nan 8.280 nan 0.000 0.512 99 L N 4.169 125.044 121.223 -0.580 0.000 2.334 99 L HA 0.592 4.933 4.340 0.002 0.000 0.275 99 L C 0.306 177.040 176.870 -0.227 0.000 1.036 99 L CA -0.915 53.703 54.840 -0.370 0.000 0.807 99 L CB 1.879 43.667 42.059 -0.451 0.000 1.231 99 L HN 0.679 nan 8.230 nan 0.000 0.438 100 T N -1.180 113.417 114.554 0.072 0.000 2.950 100 T HA 0.500 4.851 4.350 0.002 0.000 0.288 100 T C -0.093 174.877 174.700 0.451 0.000 1.035 100 T CA -0.715 61.534 62.100 0.248 0.000 1.028 100 T CB 2.345 71.312 68.868 0.166 0.000 1.109 100 T HN 0.302 nan 8.240 nan 0.000 0.514 101 V N 1.580 121.729 119.914 0.391 0.000 3.237 101 V HA 0.562 4.683 4.120 0.002 0.000 0.305 101 V C 0.403 176.532 176.094 0.058 0.000 1.096 101 V CA 0.521 62.901 62.300 0.135 0.000 1.130 101 V CB 0.895 32.757 31.823 0.063 0.000 1.048 101 V HN 1.054 nan 8.190 nan 0.000 0.484 102 V N 3.863 123.741 119.914 -0.060 0.000 3.329 102 V HA 0.659 4.780 4.120 0.002 0.000 0.308 102 V C 1.249 177.276 176.094 -0.111 0.000 1.375 102 V CA -0.621 61.650 62.300 -0.049 0.000 1.015 102 V CB 0.985 32.776 31.823 -0.054 0.000 1.155 102 V HN 0.722 nan 8.190 nan 0.000 0.479 103 R N 0.139 120.525 120.500 -0.191 0.000 2.075 103 R HA 0.077 4.418 4.340 0.002 0.000 0.230 103 R C 1.130 177.206 176.300 -0.373 0.000 1.140 103 R CA 2.125 58.035 56.100 -0.317 0.000 0.928 103 R CB -1.156 28.972 30.300 -0.288 0.000 0.834 103 R HN 1.727 nan 8.270 nan 0.000 0.429 104 Q N 0.557 120.056 119.800 -0.502 0.000 2.418 104 Q HA -0.145 4.196 4.340 0.002 0.000 0.340 104 Q C 0.243 175.999 176.000 -0.406 0.000 1.428 104 Q CA 0.995 56.387 55.803 -0.686 0.000 0.874 104 Q CB -2.870 25.724 28.738 -0.239 0.000 1.094 104 Q HN 0.668 nan 8.270 nan 0.000 0.334 105 T N 1.005 115.312 114.554 -0.412 0.000 2.855 105 T HA 0.621 4.972 4.350 0.002 0.000 0.314 105 T C -0.484 174.177 174.700 -0.065 0.000 1.077 105 T CA -0.353 61.636 62.100 -0.186 0.000 1.095 105 T CB 0.911 69.704 68.868 -0.125 0.000 0.987 105 T HN 0.990 nan 8.240 nan 0.000 0.546 106 P HA 0.617 nan 4.420 nan 0.000 0.277 106 P C -0.069 177.221 177.300 -0.017 0.000 1.276 106 P CA -0.173 62.914 63.100 -0.021 0.000 0.788 106 P CB 0.181 31.863 31.700 -0.030 0.000 1.114 107 T N -1.359 113.138 114.554 -0.094 0.000 2.648 107 T HA 0.488 4.839 4.350 0.002 0.000 0.300 107 T C -0.997 173.471 174.700 -0.387 0.000 1.751 107 T CA -0.256 61.659 62.100 -0.309 0.000 0.959 107 T CB 0.297 68.974 68.868 -0.317 0.000 1.888 107 T HN 0.435 nan 8.240 nan 0.000 0.480 108 Q N -0.248 119.121 119.800 -0.718 0.000 1.888 108 Q HA 0.216 4.557 4.340 0.002 0.000 0.197 108 Q C -0.957 174.855 176.000 -0.313 0.000 0.822 108 Q CA -0.503 55.078 55.803 -0.369 0.000 0.909 108 Q CB -1.059 27.562 28.738 -0.195 0.000 1.268 108 Q HN 0.727 nan 8.270 nan 0.000 0.388 109 H N 0.217 119.283 119.070 -0.006 0.000 2.548 109 H HA 0.502 5.058 4.556 0.000 0.000 0.331 109 H C 1.412 176.733 175.328 -0.011 0.000 1.093 109 H CA 0.641 56.684 56.048 -0.009 0.000 1.367 109 H CB 0.275 30.031 29.762 -0.011 0.000 1.455 109 H HN 0.498 nan 8.280 nan 0.000 0.519 110 F N -0.647 119.360 119.950 0.094 0.000 2.619 110 F HA -0.359 4.169 4.527 0.002 0.000 0.425 110 F C 1.123 176.933 175.800 0.017 0.000 0.575 110 F CA 0.713 58.741 58.000 0.047 0.000 1.289 110 F CB -2.497 36.529 39.000 0.045 0.000 1.859 110 F HN 0.534 nan 8.300 nan 0.000 0.280 111 K N 0.066 120.467 120.400 0.002 0.000 5.891 111 K HA 0.113 4.434 4.320 0.002 0.000 0.634 111 K C -0.720 175.871 176.600 -0.016 0.000 1.783 111 K CA 1.306 57.583 56.287 -0.016 0.000 1.472 111 K CB -1.474 31.020 32.500 -0.011 0.000 1.821 111 K HN 2.556 nan 8.250 nan 0.000 0.303 112 N N -0.117 118.569 118.700 -0.024 0.000 3.339 112 N HA 0.358 5.099 4.740 0.002 0.000 0.275 112 N C -1.621 173.875 175.510 -0.024 0.000 1.514 112 N CA -0.160 52.877 53.050 -0.022 0.000 0.879 112 N CB 1.043 39.526 38.487 -0.007 0.000 1.557 112 N HN 0.686 nan 8.380 nan 0.000 0.524 113 Q N -0.041 119.743 119.800 -0.027 0.000 2.495 113 Q HA 0.534 4.875 4.340 0.002 0.000 0.283 113 Q C -0.852 175.216 176.000 0.113 0.000 1.097 113 Q CA -0.844 54.946 55.803 -0.023 0.000 0.836 113 Q CB 1.675 30.315 28.738 -0.164 0.000 1.426 113 Q HN 0.617 nan 8.270 nan 0.000 0.459 114 F N -0.367 119.577 119.950 -0.009 0.000 2.695 114 F HA -0.140 4.388 4.527 0.001 0.000 0.305 114 F C -2.034 173.751 175.800 -0.025 0.000 1.044 114 F CA -0.789 57.207 58.000 -0.007 0.000 1.049 114 F CB -0.776 38.218 39.000 -0.010 0.000 1.267 114 F HN 0.427 nan 8.300 nan 0.000 0.828 115 P HA 0.205 nan 4.420 nan 0.000 0.268 115 P C -0.349 176.925 177.300 -0.044 0.000 1.204 115 P CA 0.139 63.254 63.100 0.023 0.000 0.768 115 P CB 0.881 32.592 31.700 0.017 0.000 0.842 116 A N 3.353 126.106 122.820 -0.112 0.000 2.322 116 A HA 0.481 4.802 4.320 0.002 0.000 0.269 116 A C -0.337 177.093 177.584 -0.257 0.000 1.094 116 A CA -0.155 51.779 52.037 -0.172 0.000 0.807 116 A CB -0.208 18.656 19.000 -0.227 0.000 1.047 116 A HN 0.414 nan 8.150 nan 0.000 0.487 117 L N 0.921 121.985 121.223 -0.265 0.000 2.400 117 L HA 0.499 4.840 4.340 0.002 0.000 0.264 117 L C -0.022 176.485 176.870 -0.604 0.000 1.061 117 L CA -0.126 54.447 54.840 -0.445 0.000 0.799 117 L CB 0.631 42.266 42.059 -0.706 0.000 1.240 117 L HN 0.717 nan 8.230 nan 0.000 0.461 118 H N -1.634 117.056 119.070 -0.632 0.000 2.533 118 H HA 0.638 5.198 4.556 0.006 0.000 0.343 118 H C -1.280 173.614 175.328 -0.723 0.000 1.160 118 H CA -0.957 54.885 56.048 -0.343 0.000 1.218 118 H CB 0.784 30.471 29.762 -0.125 0.000 1.566 118 H HN 0.420 nan 8.280 nan 0.000 0.522 119 W N -0.317 121.028 121.300 0.075 0.000 2.992 119 W HA 0.418 5.082 4.660 0.005 0.000 0.342 119 W C -0.369 176.054 176.519 -0.161 0.000 1.176 119 W CA -0.926 56.308 57.345 -0.185 0.000 1.118 119 W CB 1.162 30.372 29.460 -0.416 0.000 1.457 119 W HN 0.451 nan 8.180 nan 0.000 0.573 120 E N 1.349 121.655 120.200 0.177 0.000 2.146 120 E HA 0.148 4.499 4.350 0.002 0.000 0.282 120 E C 0.347 177.029 176.600 0.138 0.000 0.989 120 E CA -0.253 56.249 56.400 0.169 0.000 0.799 120 E CB 0.391 30.163 29.700 0.120 0.000 1.088 120 E HN 0.465 nan 8.360 nan 0.000 0.397 121 H N 4.313 123.409 119.070 0.043 0.000 2.487 121 H HA 0.318 4.875 4.556 0.001 0.000 0.290 121 H C -0.087 175.305 175.328 0.107 0.000 1.081 121 H CA 0.497 56.571 56.048 0.043 0.000 1.116 121 H CB 0.053 29.901 29.762 0.142 0.000 1.560 121 H HN 0.746 nan 8.280 nan 0.000 0.548 122 E N 0.221 120.345 120.200 -0.126 0.000 2.186 122 E HA 0.072 4.423 4.350 0.002 0.000 0.244 122 E C -0.207 176.390 176.600 -0.005 0.000 1.089 122 E CA -0.367 55.984 56.400 -0.082 0.000 1.667 122 E CB -0.204 29.349 29.700 -0.245 0.000 3.574 122 E HN 0.075 nan 8.360 nan 0.000 1.014 123 L N 3.083 124.294 121.223 -0.019 0.000 2.562 123 L HA 0.337 4.678 4.340 0.002 0.000 0.271 123 L C 1.115 178.018 176.870 0.054 0.000 1.167 123 L CA 1.314 56.165 54.840 0.018 0.000 0.917 123 L CB 0.049 42.119 42.059 0.019 0.000 1.187 123 L HN 0.701 nan 8.230 nan 0.000 0.482 124 G N 2.616 111.448 108.800 0.054 0.000 2.512 124 G HA2 -0.314 3.647 3.960 0.002 0.000 0.240 124 G HA3 -0.314 3.647 3.960 0.002 0.000 0.240 124 G C 0.527 175.489 174.900 0.103 0.000 1.246 124 G CA -0.036 45.105 45.100 0.069 0.000 0.919 124 G HN 0.541 nan 8.290 nan 0.000 0.577 125 L N 1.576 122.877 121.223 0.131 0.000 2.349 125 L HA 0.233 4.574 4.340 0.002 0.000 0.220 125 L C 2.294 179.382 176.870 0.363 0.000 1.130 125 L CA 1.127 56.084 54.840 0.195 0.000 0.791 125 L CB -1.013 41.170 42.059 0.206 0.000 0.918 125 L HN 0.917 nan 8.230 nan 0.000 0.444 126 A N 0.656 123.645 122.820 0.283 0.000 2.366 126 A HA 0.494 4.815 4.320 0.002 0.000 0.249 126 A C -0.311 177.520 177.584 0.412 0.000 1.084 126 A CA -0.009 52.195 52.037 0.278 0.000 0.794 126 A CB 0.188 19.258 19.000 0.117 0.000 1.034 126 A HN 0.289 nan 8.150 nan 0.000 0.491 127 F N -1.657 118.347 119.950 0.090 0.000 2.843 127 F HA 0.576 5.103 4.527 0.000 0.000 0.323 127 F C -0.756 175.106 175.800 0.102 0.000 1.142 127 F CA -0.268 57.783 58.000 0.085 0.000 0.925 127 F CB 0.726 39.774 39.000 0.080 0.000 1.277 127 F HN 0.851 nan 8.300 nan 0.000 0.446 128 T N 0.353 114.978 114.554 0.118 0.000 2.916 128 T HA 0.826 5.176 4.350 0.002 0.000 0.298 128 T C -1.268 173.542 174.700 0.183 0.000 1.031 128 T CA -0.725 61.383 62.100 0.013 0.000 0.993 128 T CB 2.214 71.147 68.868 0.108 0.000 1.045 128 T HN 1.195 nan 8.240 nan 0.000 0.454 129 K N 1.103 121.599 120.400 0.160 0.000 2.499 129 K HA 0.679 5.000 4.320 0.002 0.000 0.277 129 K C -0.651 176.036 176.600 0.146 0.000 1.025 129 K CA -1.250 55.156 56.287 0.199 0.000 0.900 129 K CB 0.604 33.281 32.500 0.295 0.000 1.494 129 K HN 0.326 nan 8.250 nan 0.000 0.442 130 N N 0.688 119.465 118.700 0.129 0.000 2.688 130 N HA -0.318 4.423 4.740 0.002 0.000 0.258 130 N C 0.353 175.922 175.510 0.098 0.000 1.016 130 N CA 1.578 54.692 53.050 0.107 0.000 0.747 130 N CB -0.805 37.750 38.487 0.114 0.000 0.895 130 N HN 0.995 nan 8.380 nan 0.000 0.543 131 R N -2.198 118.354 120.500 0.087 0.000 3.884 131 R HA -0.232 4.109 4.340 0.002 0.000 0.464 131 R C 0.673 177.014 176.300 0.068 0.000 0.963 131 R CA 1.941 58.085 56.100 0.073 0.000 1.408 131 R CB -2.286 28.055 30.300 0.069 0.000 2.054 131 R HN 0.526 nan 8.270 nan 0.000 0.522 132 M N 1.917 121.563 119.600 0.076 0.000 2.108 132 M HA 0.503 4.984 4.480 0.002 0.000 0.354 132 M C -0.901 175.430 176.300 0.052 0.000 1.229 132 M CA -0.174 55.157 55.300 0.052 0.000 1.081 132 M CB 0.850 33.481 32.600 0.051 0.000 1.606 132 M HN 0.553 nan 8.290 nan 0.000 0.467 133 N N 3.162 121.890 118.700 0.046 0.000 2.265 133 N HA 0.354 5.095 4.740 0.002 0.000 0.300 133 N C -1.908 173.655 175.510 0.088 0.000 1.148 133 N CA -0.601 52.493 53.050 0.074 0.000 0.772 133 N CB 1.257 39.778 38.487 0.058 0.000 1.434 133 N HN 0.486 nan 8.380 nan 0.000 0.481 134 Y N 0.594 120.861 120.300 -0.054 0.000 2.308 134 Y HA 0.525 5.076 4.550 0.001 0.000 0.329 134 Y C -0.617 175.213 175.900 -0.116 0.000 1.111 134 Y CA -0.090 57.968 58.100 -0.070 0.000 1.179 134 Y CB 1.027 39.433 38.460 -0.091 0.000 1.201 134 Y HN 0.503 nan 8.280 nan 0.000 0.483 135 T N 7.171 121.357 114.554 -0.613 0.000 3.223 135 T HA 0.149 4.500 4.350 0.002 0.000 0.334 135 T C -1.260 173.161 174.700 -0.465 0.000 0.940 135 T CA -0.775 61.044 62.100 -0.469 0.000 1.272 135 T CB -0.397 68.374 68.868 -0.162 0.000 0.982 135 T HN 0.810 nan 8.240 nan 0.000 0.512 136 N N 2.528 120.833 118.700 -0.658 0.000 2.525 136 N HA -0.311 4.430 4.740 0.002 0.000 0.283 136 N C 0.810 176.090 175.510 -0.383 0.000 1.259 136 N CA 1.907 54.727 53.050 -0.382 0.000 0.689 136 N CB -0.996 37.377 38.487 -0.190 0.000 0.899 136 N HN 1.189 nan 8.380 nan 0.000 0.541 137 K N -0.421 119.794 120.400 -0.308 0.000 3.595 137 K HA -0.272 4.049 4.320 0.002 0.000 0.284 137 K C 0.106 176.665 176.600 -0.067 0.000 1.150 137 K CA 1.994 58.193 56.287 -0.148 0.000 1.056 137 K CB -2.205 30.023 32.500 -0.454 0.000 1.354 137 K HN 0.427 nan 8.250 nan 0.000 0.448 138 F N -1.321 118.622 119.950 -0.011 0.000 2.457 138 F HA 0.772 5.301 4.527 0.003 0.000 0.330 138 F C 1.021 176.897 175.800 0.125 0.000 1.069 138 F CA -1.088 56.944 58.000 0.052 0.000 1.009 138 F CB 1.844 40.820 39.000 -0.040 0.000 1.276 138 F HN 0.105 nan 8.300 nan 0.000 0.492 139 L N 3.160 124.608 121.223 0.374 0.000 2.551 139 L HA 0.338 4.679 4.340 0.002 0.000 0.248 139 L C -1.175 175.711 176.870 0.027 0.000 1.509 139 L CA -0.734 54.221 54.840 0.191 0.000 0.842 139 L CB 0.410 42.546 42.059 0.128 0.000 1.087 139 L HN 0.420 nan 8.230 nan 0.000 0.512 140 L N 2.253 123.472 121.223 -0.005 0.000 2.640 140 L HA 0.002 4.343 4.340 0.002 0.000 0.280 140 L C -0.173 176.641 176.870 -0.094 0.000 1.229 140 L CA 0.884 55.674 54.840 -0.083 0.000 0.919 140 L CB 0.314 42.330 42.059 -0.072 0.000 1.168 140 L HN 0.285 nan 8.230 nan 0.000 0.496 141 I N 9.189 129.671 120.570 -0.146 0.000 2.396 141 I HA 0.210 4.381 4.170 0.002 0.000 0.289 141 I C -1.234 174.847 176.117 -0.059 0.000 1.056 141 I CA -1.445 59.752 61.300 -0.170 0.000 1.365 141 I CB 0.941 38.748 38.000 -0.321 0.000 1.407 141 I HN 0.599 nan 8.210 nan 0.000 0.509 142 P HA -0.095 nan 4.420 nan 0.000 0.215 142 P C 0.214 177.557 177.300 0.072 0.000 1.157 142 P CA 0.895 64.021 63.100 0.043 0.000 0.856 142 P CB 0.613 32.353 31.700 0.067 0.000 0.786 143 E N 0.005 120.289 120.200 0.140 0.000 2.187 143 E HA 0.345 4.696 4.350 0.002 0.000 0.268 143 E C -0.783 175.954 176.600 0.228 0.000 0.896 143 E CA -0.716 55.777 56.400 0.154 0.000 0.766 143 E CB 1.642 31.429 29.700 0.144 0.000 1.142 143 E HN -0.177 nan 8.360 nan 0.000 0.408 144 S N 1.826 117.618 115.700 0.154 0.000 2.580 144 S HA 0.712 5.183 4.470 0.002 0.000 0.274 144 S C -0.031 174.683 174.600 0.189 0.000 1.329 144 S CA 0.669 58.974 58.200 0.174 0.000 1.036 144 S CB 0.860 64.117 63.200 0.093 0.000 0.919 144 S HN 0.761 nan 8.310 nan 0.000 0.515 145 G N 3.037 111.980 108.800 0.239 0.000 2.352 145 G HA2 0.174 4.135 3.960 0.002 0.000 0.283 145 G HA3 0.174 4.135 3.960 0.002 0.000 0.283 145 G C -2.263 172.715 174.900 0.129 0.000 1.308 145 G CA -0.881 44.282 45.100 0.106 0.000 0.892 145 G HN 0.559 nan 8.290 nan 0.000 0.504 146 D N 0.584 120.968 120.400 -0.027 0.000 2.295 146 D HA 0.605 5.246 4.640 0.002 0.000 0.248 146 D C -0.752 175.462 176.300 -0.143 0.000 1.154 146 D CA 0.528 54.532 54.000 0.007 0.000 0.857 146 D CB 0.910 41.706 40.800 -0.007 0.000 1.117 146 D HN 0.264 nan 8.370 nan 0.000 0.468 147 Y N 0.641 120.952 120.300 0.018 0.000 2.549 147 Y HA 0.469 5.020 4.550 0.002 0.000 0.339 147 Y C -0.482 175.382 175.900 -0.060 0.000 1.053 147 Y CA -1.276 56.806 58.100 -0.031 0.000 1.105 147 Y CB 1.508 39.952 38.460 -0.027 0.000 1.258 147 Y HN 0.226 nan 8.280 nan 0.000 0.478 148 F N 3.316 123.119 119.950 -0.245 0.000 2.382 148 F HA 0.564 5.091 4.527 0.001 0.000 0.361 148 F C -1.362 174.341 175.800 -0.161 0.000 1.109 148 F CA -0.971 56.851 58.000 -0.297 0.000 1.031 148 F CB 0.126 38.727 39.000 -0.665 0.000 1.234 148 F HN 0.228 nan 8.300 nan 0.000 0.445 149 I N 7.447 127.874 120.570 -0.239 0.000 2.396 149 I HA 0.309 4.480 4.170 0.002 0.000 0.292 149 I C -0.616 175.437 176.117 -0.106 0.000 0.999 149 I CA -0.666 60.557 61.300 -0.127 0.000 1.310 149 I CB 0.720 38.680 38.000 -0.067 0.000 1.404 149 I HN 0.513 nan 8.210 nan 0.000 0.496 150 Y N 2.931 123.261 120.300 0.051 0.000 2.625 150 Y HA 0.854 5.404 4.550 0.001 0.000 0.338 150 Y C -0.650 175.302 175.900 0.088 0.000 1.123 150 Y CA -1.449 56.687 58.100 0.060 0.000 1.046 150 Y CB 1.685 40.394 38.460 0.415 0.000 1.299 150 Y HN 0.542 nan 8.280 nan 0.000 0.464 151 S N 1.222 116.955 115.700 0.055 0.000 2.606 151 S HA 0.330 4.801 4.470 0.002 0.000 0.290 151 S C -2.294 172.125 174.600 -0.302 0.000 1.103 151 S CA -0.685 57.486 58.200 -0.049 0.000 0.870 151 S CB 1.474 64.635 63.200 -0.065 0.000 1.077 151 S HN 1.140 nan 8.310 nan 0.000 0.448 152 Q N 2.758 122.226 119.800 -0.553 0.000 2.365 152 Q HA 0.798 5.139 4.340 0.002 0.000 0.269 152 Q C -1.928 173.900 176.000 -0.287 0.000 1.061 152 Q CA -0.740 54.835 55.803 -0.380 0.000 0.816 152 Q CB 2.082 30.547 28.738 -0.455 0.000 1.325 152 Q HN 0.577 nan 8.270 nan 0.000 0.446 153 V N 3.265 123.132 119.914 -0.078 0.000 2.447 153 V HA 0.309 4.430 4.120 0.002 0.000 0.292 153 V C -0.683 175.340 176.094 -0.118 0.000 1.021 153 V CA -0.625 61.597 62.300 -0.130 0.000 0.850 153 V CB 1.861 33.585 31.823 -0.164 0.000 1.005 153 V HN 0.896 nan 8.190 nan 0.000 0.426 154 T N 6.137 120.619 114.554 -0.121 0.000 2.749 154 T HA 0.567 4.918 4.350 0.002 0.000 0.295 154 T C -0.406 174.214 174.700 -0.133 0.000 0.936 154 T CA 0.243 62.348 62.100 0.009 0.000 1.060 154 T CB 0.142 69.040 68.868 0.049 0.000 0.904 154 T HN 0.269 nan 8.240 nan 0.000 0.500 155 F N 3.299 123.345 119.950 0.161 0.000 2.432 155 F HA 0.730 5.259 4.527 0.004 0.000 0.329 155 F C 0.835 176.645 175.800 0.016 0.000 1.076 155 F CA -0.947 57.147 58.000 0.157 0.000 1.018 155 F CB 1.270 40.505 39.000 0.392 0.000 1.201 155 F HN 0.367 nan 8.300 nan 0.000 0.489 156 R N 1.268 121.673 120.500 -0.159 0.000 2.629 156 R HA 0.823 5.164 4.340 0.002 0.000 0.266 156 R C -1.513 174.284 176.300 -0.839 0.000 1.051 156 R CA -0.924 54.817 56.100 -0.598 0.000 0.895 156 R CB 1.279 31.416 30.300 -0.272 0.000 1.246 156 R HN 0.859 nan 8.270 nan 0.000 0.459 157 G N -0.342 107.710 108.800 -1.247 0.000 2.523 157 G HA2 0.606 4.567 3.960 0.002 0.000 0.291 157 G HA3 0.606 4.567 3.960 0.002 0.000 0.291 157 G C -1.245 173.311 174.900 -0.574 0.000 1.450 157 G CA -0.337 44.334 45.100 -0.715 0.000 0.790 157 G HN 0.818 nan 8.290 nan 0.000 0.496 158 M N 0.495 119.991 119.600 -0.173 0.000 2.180 158 M HA 0.735 5.216 4.480 0.002 0.000 0.358 158 M C 0.853 177.232 176.300 0.131 0.000 1.233 158 M CA -0.406 54.876 55.300 -0.030 0.000 1.114 158 M CB -0.171 32.431 32.600 0.003 0.000 1.594 158 M HN 0.779 nan 8.290 nan 0.000 0.467 159 T N 3.389 118.065 114.554 0.204 0.000 2.923 159 T HA 0.360 4.711 4.350 0.002 0.000 0.304 159 T C 0.718 175.521 174.700 0.172 0.000 1.044 159 T CA 0.925 63.188 62.100 0.272 0.000 1.141 159 T CB -0.235 68.750 68.868 0.195 0.000 1.023 159 T HN 1.283 nan 8.240 nan 0.000 0.533 160 S N 3.024 118.820 115.700 0.159 0.000 2.605 160 S HA 0.379 4.850 4.470 0.002 0.000 0.308 160 S C -0.415 174.222 174.600 0.062 0.000 1.113 160 S CA -1.104 57.155 58.200 0.100 0.000 1.049 160 S CB 1.440 64.703 63.200 0.104 0.000 1.001 160 S HN 0.597 nan 8.310 nan 0.000 0.480 161 E N 1.023 121.250 120.200 0.045 0.000 2.760 161 E HA 0.027 4.378 4.350 0.002 0.000 0.268 161 E C -0.146 176.463 176.600 0.014 0.000 0.935 161 E CA 0.564 56.980 56.400 0.027 0.000 0.960 161 E CB 0.571 30.284 29.700 0.022 0.000 0.931 161 E HN 0.839 nan 8.360 nan 0.000 0.483 172 N N -1.342 117.348 118.700 -0.016 0.000 2.362 172 N HA 0.674 5.415 4.740 0.002 0.000 0.298 172 N C 0.138 175.635 175.510 -0.022 0.000 1.048 172 N CA -0.556 52.485 53.050 -0.016 0.000 0.858 172 N CB 1.751 40.231 38.487 -0.013 0.000 1.218 172 N HN 0.839 nan 8.380 nan 0.000 0.488 173 K N 1.198 121.585 120.400 -0.022 0.000 2.473 173 K HA 0.190 4.511 4.320 0.002 0.000 0.277 173 K C -1.540 175.041 176.600 -0.033 0.000 1.052 173 K CA -0.535 55.736 56.287 -0.027 0.000 1.114 173 K CB -1.291 31.196 32.500 -0.023 0.000 0.869 173 K HN 0.819 nan 8.250 nan 0.000 0.481 174 P HA 0.368 nan 4.420 nan 0.000 0.276 174 P C 0.011 177.272 177.300 -0.065 0.000 1.244 174 P CA 0.141 63.204 63.100 -0.062 0.000 0.801 174 P CB 0.675 32.326 31.700 -0.082 0.000 1.006 175 D N -0.017 120.339 120.400 -0.074 0.000 2.398 175 D HA 0.489 5.130 4.640 0.002 0.000 0.264 175 D C 0.520 176.753 176.300 -0.113 0.000 1.263 175 D CA 0.247 54.207 54.000 -0.067 0.000 1.037 175 D CB 0.363 41.138 40.800 -0.042 0.000 1.101 175 D HN 0.704 nan 8.370 nan 0.000 0.551 176 S N -2.148 113.485 115.700 -0.112 0.000 2.661 176 S HA 0.627 5.098 4.470 0.002 0.000 0.268 176 S C -1.087 173.400 174.600 -0.188 0.000 1.162 176 S CA -0.254 57.847 58.200 -0.165 0.000 0.817 176 S CB 0.549 63.681 63.200 -0.112 0.000 1.141 176 S HN 1.515 nan 8.310 nan 0.000 0.477 177 I N -1.209 119.187 120.570 -0.290 0.000 2.865 177 I HA 0.913 5.084 4.170 0.002 0.000 0.302 177 I C -0.799 175.081 176.117 -0.395 0.000 1.140 177 I CA -0.630 60.386 61.300 -0.474 0.000 1.021 177 I CB 1.990 39.419 38.000 -0.951 0.000 1.233 177 I HN 0.977 nan 8.210 nan 0.000 0.427 178 T N 2.498 116.836 114.554 -0.360 0.000 2.885 178 T HA 0.612 4.963 4.350 0.002 0.000 0.322 178 T C -1.888 172.732 174.700 -0.133 0.000 1.387 178 T CA -0.575 61.402 62.100 -0.204 0.000 1.041 178 T CB 2.048 70.845 68.868 -0.118 0.000 1.287 178 T HN 1.203 nan 8.240 nan 0.000 0.491 179 V N 3.345 123.202 119.914 -0.095 0.000 2.686 179 V HA 0.880 5.001 4.120 0.002 0.000 0.306 179 V C -1.684 174.307 176.094 -0.173 0.000 1.065 179 V CA -0.388 61.865 62.300 -0.079 0.000 0.894 179 V CB 1.622 33.487 31.823 0.071 0.000 1.004 179 V HN 0.979 nan 8.190 nan 0.000 0.424 180 V N 7.621 127.383 119.914 -0.252 0.000 2.577 180 V HA 0.545 4.666 4.120 0.002 0.000 0.303 180 V C -0.152 175.825 176.094 -0.195 0.000 1.042 180 V CA -0.477 61.695 62.300 -0.213 0.000 0.872 180 V CB 1.833 33.510 31.823 -0.244 0.000 0.998 180 V HN 0.839 nan 8.190 nan 0.000 0.423 181 I N 3.715 124.178 120.570 -0.177 0.000 2.353 181 I HA 0.504 4.675 4.170 0.002 0.000 0.293 181 I C 0.248 176.263 176.117 -0.168 0.000 0.992 181 I CA 0.070 61.250 61.300 -0.199 0.000 1.268 181 I CB 1.755 39.640 38.000 -0.193 0.000 1.387 181 I HN 0.578 nan 8.210 nan 0.000 0.478 182 T N 3.693 118.174 114.554 -0.121 0.000 2.908 182 T HA 0.291 4.642 4.350 0.002 0.000 0.290 182 T C -0.501 174.163 174.700 -0.060 0.000 1.034 182 T CA -0.806 61.247 62.100 -0.078 0.000 1.010 182 T CB 2.080 70.945 68.868 -0.004 0.000 1.068 182 T HN 0.390 nan 8.240 nan 0.000 0.481 183 K N 1.982 122.328 120.400 -0.091 0.000 2.394 183 K HA 0.637 4.958 4.320 0.002 0.000 0.260 183 K C -1.198 175.360 176.600 -0.071 0.000 0.967 183 K CA -0.695 55.529 56.287 -0.104 0.000 0.855 183 K CB 0.792 33.192 32.500 -0.167 0.000 1.101 183 K HN 0.555 nan 8.250 nan 0.000 0.433 184 V N 3.167 123.027 119.914 -0.091 0.000 2.417 184 V HA 0.580 4.701 4.120 0.002 0.000 0.291 184 V C 0.238 176.238 176.094 -0.156 0.000 1.024 184 V CA -0.665 61.575 62.300 -0.100 0.000 0.861 184 V CB 1.713 33.472 31.823 -0.106 0.000 0.985 184 V HN 0.934 nan 8.190 nan 0.000 0.436 185 T N 1.540 116.048 114.554 -0.077 0.000 2.861 185 T HA 0.327 4.678 4.350 0.002 0.000 0.287 185 T C 0.544 175.234 174.700 -0.018 0.000 1.003 185 T CA -0.449 61.617 62.100 -0.056 0.000 0.977 185 T CB 1.559 70.424 68.868 -0.005 0.000 0.996 185 T HN 0.729 nan 8.240 nan 0.000 0.448 186 D N 1.742 122.117 120.400 -0.043 0.000 2.149 186 D HA -0.140 4.501 4.640 0.002 0.000 0.198 186 D C 2.248 178.537 176.300 -0.018 0.000 0.990 186 D CA 1.939 55.918 54.000 -0.036 0.000 0.839 186 D CB -0.006 40.766 40.800 -0.048 0.000 0.948 186 D HN 0.620 nan 8.370 nan 0.000 0.460 187 S N -0.474 115.239 115.700 0.021 0.000 2.365 187 S HA -0.219 4.252 4.470 0.002 0.000 0.221 187 S C 0.476 174.998 174.600 -0.130 0.000 1.037 187 S CA 0.838 59.032 58.200 -0.010 0.000 1.060 187 S CB -0.697 62.607 63.200 0.173 0.000 0.974 187 S HN 0.216 nan 8.310 nan 0.000 0.427 188 Y N 2.548 122.831 120.300 -0.029 0.000 2.356 188 Y HA 0.496 5.047 4.550 0.001 0.000 0.334 188 Y C -1.857 174.028 175.900 -0.025 0.000 0.958 188 Y CA -2.731 55.355 58.100 -0.023 0.000 1.196 188 Y CB 1.111 39.560 38.460 -0.019 0.000 1.137 188 Y HN 0.103 nan 8.280 nan 0.000 0.485 189 P HA -0.162 nan 4.420 nan 0.000 0.213 189 P C 0.339 177.676 177.300 0.062 0.000 1.170 189 P CA 1.965 65.094 63.100 0.047 0.000 0.902 189 P CB 0.031 31.744 31.700 0.022 0.000 0.789 190 E N 1.320 121.564 120.200 0.073 0.000 2.924 190 E HA -0.016 4.335 4.350 0.002 0.000 0.236 190 E C -2.219 174.410 176.600 0.049 0.000 1.028 190 E CA -0.891 55.545 56.400 0.060 0.000 0.952 190 E CB -2.022 27.716 29.700 0.063 0.000 0.918 190 E HN 0.305 nan 8.360 nan 0.000 0.536 191 P HA 0.162 nan 4.420 nan 0.000 0.267 191 P C -0.139 177.167 177.300 0.010 0.000 1.209 191 P CA 0.019 63.138 63.100 0.031 0.000 0.763 191 P CB 1.014 32.749 31.700 0.059 0.000 0.816 192 T N 0.688 115.229 114.554 -0.022 0.000 2.767 192 T HA 0.290 4.641 4.350 0.002 0.000 0.288 192 T C 0.035 174.695 174.700 -0.067 0.000 0.963 192 T CA -0.973 61.102 62.100 -0.041 0.000 1.019 192 T CB 0.474 69.303 68.868 -0.064 0.000 0.923 192 T HN 0.292 nan 8.240 nan 0.000 0.468 193 Q N 2.454 122.225 119.800 -0.047 0.000 2.297 193 Q HA 0.198 4.539 4.340 0.002 0.000 0.267 193 Q C 0.132 176.062 176.000 -0.117 0.000 1.006 193 Q CA -0.613 55.150 55.803 -0.067 0.000 0.896 193 Q CB 1.080 29.809 28.738 -0.015 0.000 1.186 193 Q HN 0.526 nan 8.270 nan 0.000 0.392 194 L N 2.552 123.638 121.223 -0.230 0.000 2.189 194 L HA 0.170 4.511 4.340 0.002 0.000 0.199 194 L C 0.499 177.290 176.870 -0.132 0.000 1.074 194 L CA 1.271 55.865 54.840 -0.409 0.000 0.783 194 L CB 0.005 41.456 42.059 -1.013 0.000 0.955 194 L HN 0.507 nan 8.230 nan 0.000 0.460 195 L N -1.373 119.778 121.223 -0.120 0.000 2.279 195 L HA 0.610 4.951 4.340 0.002 0.000 0.262 195 L C -0.642 176.206 176.870 -0.036 0.000 1.019 195 L CA -0.399 54.437 54.840 -0.008 0.000 0.823 195 L CB 2.248 44.301 42.059 -0.010 0.000 1.358 195 L HN -0.021 nan 8.230 nan 0.000 0.432 196 M N 0.522 120.113 119.600 -0.015 0.000 2.342 196 M HA 0.420 4.901 4.480 0.002 0.000 0.260 196 M C -1.880 174.412 176.300 -0.013 0.000 1.023 196 M CA -0.293 54.989 55.300 -0.030 0.000 0.919 196 M CB 1.791 34.382 32.600 -0.015 0.000 2.048 196 M HN 0.626 nan 8.290 nan 0.000 0.479 197 G N 2.593 111.378 108.800 -0.025 0.000 2.574 197 G HA2 0.657 4.618 3.960 0.002 0.000 0.306 197 G HA3 0.657 4.618 3.960 0.002 0.000 0.306 197 G C -0.823 174.056 174.900 -0.036 0.000 1.334 197 G CA -0.439 44.656 45.100 -0.008 0.000 0.954 197 G HN 0.680 nan 8.290 nan 0.000 0.500 198 T N -0.642 113.891 114.554 -0.036 0.000 2.809 198 T HA 0.652 5.003 4.350 0.002 0.000 0.284 198 T C -0.534 174.120 174.700 -0.076 0.000 0.992 198 T CA -0.883 61.179 62.100 -0.063 0.000 0.957 198 T CB 2.423 71.274 68.868 -0.028 0.000 0.942 198 T HN 0.405 nan 8.240 nan 0.000 0.439 199 K N 2.258 122.581 120.400 -0.129 0.000 2.324 199 K HA 0.545 4.866 4.320 0.002 0.000 0.253 199 K C -0.054 176.439 176.600 -0.178 0.000 0.932 199 K CA -0.693 55.511 56.287 -0.137 0.000 0.799 199 K CB 1.535 33.948 32.500 -0.145 0.000 1.154 199 K HN 0.839 nan 8.250 nan 0.000 0.425 200 S N 1.736 117.346 115.700 -0.151 0.000 2.499 200 S HA 0.311 4.782 4.470 0.002 0.000 0.275 200 S C -0.060 174.402 174.600 -0.231 0.000 1.257 200 S CA -0.802 57.301 58.200 -0.161 0.000 1.050 200 S CB 0.890 64.022 63.200 -0.113 0.000 0.937 200 S HN 0.243 nan 8.310 nan 0.000 0.490 201 V N 2.621 122.359 119.914 -0.294 0.000 2.547 201 V HA 0.690 4.811 4.120 0.002 0.000 0.299 201 V C 0.173 176.084 176.094 -0.305 0.000 1.040 201 V CA -0.764 61.277 62.300 -0.432 0.000 0.913 201 V CB 1.271 32.665 31.823 -0.716 0.000 0.992 201 V HN 1.184 nan 8.190 nan 0.000 0.449 202 C N 3.764 122.889 119.300 -0.291 0.000 2.474 202 C HA 0.204 4.665 4.460 0.002 0.000 0.270 202 C C 0.402 175.306 174.990 -0.144 0.000 0.860 202 C CA -0.577 58.338 59.018 -0.172 0.000 0.818 202 C CB -1.142 26.526 27.740 -0.120 0.000 1.638 202 C HN 0.983 nan 8.230 nan 0.000 0.729 203 E N 0.391 120.494 120.200 -0.162 0.000 3.876 203 E HA 0.167 4.518 4.350 0.002 0.000 0.398 203 E C 0.449 177.038 176.600 -0.018 0.000 1.531 203 E CA 0.171 56.525 56.400 -0.077 0.000 2.239 203 E CB 0.394 30.099 29.700 0.009 0.000 1.198 203 E HN 0.765 nan 8.360 nan 0.000 0.720 204 V N -0.683 119.242 119.914 0.020 0.000 5.311 204 V HA 0.420 4.541 4.120 0.002 0.000 0.681 204 V C -0.435 175.683 176.094 0.040 0.000 1.990 204 V CA 0.707 63.020 62.300 0.023 0.000 3.447 204 V CB 0.001 31.826 31.823 0.004 0.000 0.511 204 V HN 0.739 nan 8.190 nan 0.000 0.580 205 G N 0.248 109.088 108.800 0.066 0.000 2.570 205 G HA2 0.406 4.367 3.960 0.002 0.000 0.310 205 G HA3 0.406 4.367 3.960 0.002 0.000 0.310 205 G C 0.529 175.481 174.900 0.085 0.000 1.266 205 G CA 0.503 45.644 45.100 0.069 0.000 0.825 205 G HN 0.682 nan 8.290 nan 0.000 0.483 206 S N -0.031 115.717 115.700 0.080 0.000 2.365 206 S HA -0.100 4.371 4.470 0.002 0.000 0.221 206 S C 1.104 175.760 174.600 0.093 0.000 1.037 206 S CA 2.382 60.627 58.200 0.075 0.000 1.060 206 S CB -0.621 62.620 63.200 0.069 0.000 0.974 206 S HN 1.122 nan 8.310 nan 0.000 0.427 207 N N -1.228 117.544 118.700 0.120 0.000 3.587 207 N HA 0.320 5.061 4.740 0.002 0.000 0.339 207 N C -1.042 174.607 175.510 0.232 0.000 1.636 207 N CA -0.262 52.863 53.050 0.124 0.000 0.788 207 N CB 0.095 38.586 38.487 0.006 0.000 2.205 207 N HN 0.643 nan 8.380 nan 0.000 0.600 208 W N -1.186 120.186 121.300 0.119 0.000 2.959 208 W HA 0.712 5.379 4.660 0.012 0.000 0.358 208 W C -2.157 174.494 176.519 0.219 0.000 1.228 208 W CA -1.119 56.239 57.345 0.021 0.000 1.183 208 W CB 0.273 29.702 29.460 -0.051 0.000 1.467 208 W HN 0.555 nan 8.180 nan 0.000 0.578 209 F N -0.122 120.077 119.950 0.415 0.000 2.770 209 F HA 0.622 5.154 4.527 0.009 0.000 0.313 209 F C -1.268 174.787 175.800 0.426 0.000 1.154 209 F CA -1.180 56.986 58.000 0.277 0.000 0.923 209 F CB 1.455 40.475 39.000 0.034 0.000 1.301 209 F HN 0.580 nan 8.300 nan 0.000 0.449 210 Q N 0.054 120.186 119.800 0.553 0.000 2.978 210 Q HA 0.370 4.711 4.340 0.002 0.000 0.207 210 Q C -3.625 172.616 176.000 0.402 0.000 1.007 210 Q CA -1.498 54.528 55.803 0.371 0.000 1.100 210 Q CB 2.174 31.049 28.738 0.229 0.000 1.971 210 Q HN 0.481 nan 8.270 nan 0.000 0.536 211 P HA 0.546 nan 4.420 nan 0.000 0.280 211 P C -0.689 176.785 177.300 0.290 0.000 1.272 211 P CA -0.515 62.769 63.100 0.307 0.000 0.819 211 P CB 1.373 33.222 31.700 0.247 0.000 1.122 212 I N 0.885 121.632 120.570 0.294 0.000 2.499 212 I HA 0.326 4.497 4.170 0.002 0.000 0.288 212 I C -0.857 175.397 176.117 0.228 0.000 1.048 212 I CA -0.894 60.552 61.300 0.244 0.000 1.062 212 I CB 1.960 40.102 38.000 0.237 0.000 1.238 212 I HN 0.362 nan 8.210 nan 0.000 0.426 213 Y N 7.100 127.468 120.300 0.112 0.000 2.429 213 Y HA 0.755 5.305 4.550 0.000 0.000 0.342 213 Y C -1.555 174.423 175.900 0.130 0.000 1.004 213 Y CA -0.686 57.485 58.100 0.119 0.000 1.075 213 Y CB 1.543 40.102 38.460 0.165 0.000 1.214 213 Y HN 0.378 nan 8.280 nan 0.000 0.455 214 L N 5.283 126.161 121.223 -0.575 0.000 2.470 214 L HA 0.731 5.072 4.340 0.002 0.000 0.268 214 L C -0.617 176.028 176.870 -0.376 0.000 0.964 214 L CA -0.871 53.793 54.840 -0.293 0.000 0.839 214 L CB 2.351 44.327 42.059 -0.139 0.000 1.276 214 L HN 0.891 nan 8.230 nan 0.000 0.403 215 G N 2.134 110.885 108.800 -0.083 0.000 2.719 215 G HA2 0.839 4.800 3.960 0.002 0.000 0.298 215 G HA3 0.839 4.800 3.960 0.002 0.000 0.298 215 G C -1.605 173.183 174.900 -0.187 0.000 1.433 215 G CA -0.165 44.931 45.100 -0.007 0.000 1.034 215 G HN 0.810 nan 8.290 nan 0.000 0.517 216 A N 2.339 124.738 122.820 -0.701 0.000 2.597 216 A HA 0.754 5.075 4.320 0.002 0.000 0.292 216 A C -0.793 176.301 177.584 -0.817 0.000 1.057 216 A CA -0.641 51.051 52.037 -0.576 0.000 0.674 216 A CB 1.564 20.414 19.000 -0.249 0.000 1.278 216 A HN 1.490 nan 8.150 nan 0.000 0.416 217 M N 1.286 120.513 119.600 -0.621 0.000 2.318 217 M HA 0.842 5.323 4.480 0.002 0.000 0.347 217 M C -1.949 173.949 176.300 -0.669 0.000 1.175 217 M CA -0.086 54.985 55.300 -0.381 0.000 1.075 217 M CB 0.526 33.084 32.600 -0.071 0.000 1.614 217 M HN 0.595 nan 8.290 nan 0.000 0.456 218 F N 0.454 120.377 119.950 -0.046 0.000 2.643 218 F HA 0.433 4.961 4.527 0.002 0.000 0.314 218 F C -0.230 175.595 175.800 0.043 0.000 1.096 218 F CA -0.831 57.159 58.000 -0.016 0.000 0.953 218 F CB 2.507 41.480 39.000 -0.044 0.000 1.345 218 F HN 0.474 nan 8.300 nan 0.000 0.468 219 S N 2.470 118.313 115.700 0.238 0.000 2.512 219 S HA 0.529 5.000 4.470 0.002 0.000 0.291 219 S C -0.434 174.262 174.600 0.160 0.000 1.151 219 S CA -0.556 57.748 58.200 0.172 0.000 1.120 219 S CB -0.268 62.991 63.200 0.099 0.000 1.029 219 S HN 0.302 nan 8.310 nan 0.000 0.485 220 L N 2.255 123.596 121.223 0.197 0.000 2.421 220 L HA 0.484 4.825 4.340 0.002 0.000 0.263 220 L C 0.387 177.297 176.870 0.066 0.000 1.122 220 L CA -0.761 54.115 54.840 0.061 0.000 0.804 220 L CB 0.618 42.606 42.059 -0.118 0.000 1.150 220 L HN 0.366 nan 8.230 nan 0.000 0.457 221 Q N 0.436 120.236 119.800 -0.001 0.000 2.235 221 Q HA 0.132 4.473 4.340 0.002 0.000 0.256 221 Q C -0.563 175.429 176.000 -0.013 0.000 0.951 221 Q CA -0.291 55.520 55.803 0.012 0.000 0.890 221 Q CB 1.666 30.405 28.738 0.002 0.000 1.279 221 Q HN 0.425 nan 8.270 nan 0.000 0.444 222 E N 1.298 121.507 120.200 0.015 0.000 2.452 222 E HA 0.353 4.704 4.350 0.002 0.000 0.261 222 E C 0.706 177.288 176.600 -0.030 0.000 0.987 222 E CA 1.029 57.430 56.400 0.003 0.000 0.926 222 E CB 0.028 29.743 29.700 0.025 0.000 0.934 222 E HN 1.012 nan 8.360 nan 0.000 0.452 223 G N 3.355 112.123 108.800 -0.054 0.000 2.159 223 G HA2 -0.229 3.732 3.960 0.002 0.000 0.256 223 G HA3 -0.229 3.732 3.960 0.002 0.000 0.256 223 G C -0.087 174.743 174.900 -0.116 0.000 0.977 223 G CA 0.217 45.273 45.100 -0.074 0.000 0.652 223 G HN 0.691 nan 8.290 nan 0.000 0.531 224 D N 0.491 120.813 120.400 -0.130 0.000 2.313 224 D HA 0.577 5.218 4.640 0.002 0.000 0.247 224 D C 0.555 176.723 176.300 -0.221 0.000 1.094 224 D CA 0.213 54.113 54.000 -0.165 0.000 0.925 224 D CB 0.784 41.496 40.800 -0.146 0.000 1.188 224 D HN 0.309 nan 8.370 nan 0.000 0.430 225 K N 1.228 121.452 120.400 -0.292 0.000 2.413 225 K HA 0.412 4.733 4.320 0.002 0.000 0.257 225 K C -0.983 175.539 176.600 -0.130 0.000 0.946 225 K CA -0.799 55.273 56.287 -0.358 0.000 0.823 225 K CB 1.506 33.410 32.500 -0.993 0.000 1.109 225 K HN 0.080 nan 8.250 nan 0.000 0.427 226 L N 4.230 125.482 121.223 0.049 0.000 2.343 226 L HA 0.607 4.948 4.340 0.002 0.000 0.275 226 L C -0.293 176.814 176.870 0.396 0.000 1.056 226 L CA -0.089 54.854 54.840 0.171 0.000 0.804 226 L CB 1.102 43.234 42.059 0.122 0.000 1.203 226 L HN 0.701 nan 8.230 nan 0.000 0.440 227 M N 1.069 120.809 119.600 0.234 0.000 2.490 227 M HA 0.668 5.149 4.480 0.002 0.000 0.286 227 M C -1.667 174.503 176.300 -0.215 0.000 1.185 227 M CA -0.805 54.541 55.300 0.076 0.000 0.912 227 M CB 1.791 34.439 32.600 0.081 0.000 1.744 227 M HN 0.028 nan 8.290 nan 0.000 0.494 228 V N 2.109 121.791 119.914 -0.387 0.000 2.612 228 V HA 0.629 4.750 4.120 0.002 0.000 0.301 228 V C -0.453 175.542 176.094 -0.165 0.000 1.046 228 V CA -0.536 61.547 62.300 -0.362 0.000 0.946 228 V CB 1.727 33.275 31.823 -0.459 0.000 1.003 228 V HN 0.922 nan 8.190 nan 0.000 0.459 229 N N 1.766 120.360 118.700 -0.176 0.000 2.225 229 N HA 0.682 5.423 4.740 0.002 0.000 0.298 229 N C -1.104 174.269 175.510 -0.228 0.000 1.076 229 N CA -0.367 52.583 53.050 -0.167 0.000 0.792 229 N CB 2.798 41.196 38.487 -0.149 0.000 1.498 229 N HN 0.606 nan 8.380 nan 0.000 0.474 230 V N -1.239 118.585 119.914 -0.150 0.000 2.823 230 V HA 0.457 4.578 4.120 0.002 0.000 0.312 230 V C 1.484 177.569 176.094 -0.015 0.000 1.072 230 V CA -0.645 61.620 62.300 -0.058 0.000 0.937 230 V CB 1.522 33.420 31.823 0.125 0.000 1.013 230 V HN 0.818 nan 8.190 nan 0.000 0.430 231 S N 1.016 116.716 115.700 0.000 0.000 2.372 231 S HA -0.203 4.268 4.470 0.002 0.000 0.227 231 S C 0.685 175.461 174.600 0.294 0.000 1.044 231 S CA 1.887 60.255 58.200 0.280 0.000 1.050 231 S CB -0.381 62.936 63.200 0.196 0.000 0.901 231 S HN 1.033 nan 8.310 nan 0.000 0.447 232 D N -0.434 120.131 120.400 0.274 0.000 2.476 232 D HA 0.343 4.984 4.640 0.002 0.000 0.251 232 D C 0.391 176.822 176.300 0.218 0.000 1.291 232 D CA -0.538 53.601 54.000 0.232 0.000 0.939 232 D CB 1.398 42.331 40.800 0.223 0.000 1.221 232 D HN 0.141 nan 8.370 nan 0.000 0.567 233 I N 3.401 124.049 120.570 0.131 0.000 2.248 233 I HA -0.281 3.890 4.170 0.002 0.000 0.248 233 I C 2.261 178.419 176.117 0.070 0.000 1.107 233 I CA 1.971 63.314 61.300 0.071 0.000 1.373 233 I CB -0.008 38.017 38.000 0.042 0.000 1.055 233 I HN 0.459 nan 8.210 nan 0.000 0.418 234 S N -0.185 115.569 115.700 0.090 0.000 2.402 234 S HA -0.135 4.336 4.470 0.002 0.000 0.229 234 S C 1.861 176.513 174.600 0.087 0.000 1.021 234 S CA 0.943 59.195 58.200 0.086 0.000 0.974 234 S CB -0.737 62.508 63.200 0.076 0.000 0.800 234 S HN 0.324 nan 8.310 nan 0.000 0.484 235 L N 1.861 123.171 121.223 0.145 0.000 2.362 235 L HA 0.246 4.587 4.340 0.002 0.000 0.219 235 L C 0.795 177.690 176.870 0.041 0.000 1.134 235 L CA 0.231 55.178 54.840 0.177 0.000 0.807 235 L CB -1.209 41.130 42.059 0.468 0.000 0.927 235 L HN 0.199 nan 8.230 nan 0.000 0.447 236 V N 1.460 121.328 119.914 -0.077 0.000 2.529 236 V HA -0.044 4.077 4.120 0.002 0.000 0.292 236 V C 0.552 176.498 176.094 -0.246 0.000 1.028 236 V CA -0.452 61.664 62.300 -0.307 0.000 1.074 236 V CB 0.603 32.258 31.823 -0.279 0.000 0.958 236 V HN 0.241 nan 8.190 nan 0.000 0.481 237 D N 4.780 124.986 120.400 -0.324 0.000 2.351 237 D HA 0.076 4.717 4.640 0.002 0.000 0.251 237 D C 0.033 176.130 176.300 -0.339 0.000 1.137 237 D CA -0.216 53.531 54.000 -0.422 0.000 0.879 237 D CB 1.209 41.833 40.800 -0.292 0.000 1.181 237 D HN 0.639 nan 8.370 nan 0.000 0.448 238 Y N 0.702 120.946 120.300 -0.093 0.000 2.500 238 Y HA 0.120 4.660 4.550 -0.017 0.000 0.246 238 Y C 2.098 177.970 175.900 -0.045 0.000 1.146 238 Y CA 0.135 58.187 58.100 -0.081 0.000 1.230 238 Y CB -0.756 37.641 38.460 -0.105 0.000 1.214 238 Y HN 0.312 nan 8.280 nan 0.000 0.526 239 T N -0.544 113.925 114.554 -0.142 0.000 2.580 239 T HA -0.012 4.339 4.350 0.002 0.000 0.265 239 T C 0.967 175.692 174.700 0.041 0.000 1.063 239 T CA 1.997 64.090 62.100 -0.012 0.000 1.170 239 T CB -0.889 67.904 68.868 -0.125 0.000 0.863 239 T HN 0.488 nan 8.240 nan 0.000 0.418 240 K N 1.491 121.904 120.400 0.023 0.000 2.156 240 K HA 0.503 4.824 4.320 0.002 0.000 0.250 240 K C 0.950 177.619 176.600 0.116 0.000 0.955 240 K CA -0.206 56.119 56.287 0.064 0.000 0.855 240 K CB 0.999 33.530 32.500 0.052 0.000 1.101 240 K HN 0.725 nan 8.250 nan 0.000 0.434 241 E N -0.088 120.196 120.200 0.139 0.000 2.371 241 E HA -0.121 4.230 4.350 0.002 0.000 0.194 241 E C 0.304 177.071 176.600 0.277 0.000 1.012 241 E CA 1.081 57.600 56.400 0.198 0.000 0.860 241 E CB 0.257 30.057 29.700 0.167 0.000 0.811 241 E HN 0.725 nan 8.360 nan 0.000 0.502 242 D N 0.903 121.439 120.400 0.225 0.000 2.340 242 D HA -0.062 4.579 4.640 0.002 0.000 0.220 242 D C 1.461 177.989 176.300 0.380 0.000 1.039 242 D CA 0.215 54.360 54.000 0.241 0.000 0.866 242 D CB 0.144 41.018 40.800 0.123 0.000 0.913 242 D HN 0.008 nan 8.370 nan 0.000 0.523 243 K N -0.000 120.597 120.400 0.328 0.000 2.099 243 K HA 0.104 4.426 4.320 0.002 0.000 0.203 243 K C 0.272 177.044 176.600 0.287 0.000 1.047 243 K CA 0.751 57.203 56.287 0.275 0.000 0.963 243 K CB 0.105 32.677 32.500 0.121 0.000 0.759 243 K HN 0.077 nan 8.250 nan 0.000 0.451 244 T N 2.485 117.210 114.554 0.285 0.000 2.864 244 T HA 0.489 4.840 4.350 0.002 0.000 0.299 244 T C -0.556 174.384 174.700 0.401 0.000 1.011 244 T CA -0.701 61.503 62.100 0.173 0.000 0.975 244 T CB 0.386 69.312 68.868 0.097 0.000 0.962 244 T HN 0.016 nan 8.240 nan 0.000 0.448 245 F N 0.954 121.109 119.950 0.341 0.000 2.814 245 F HA 0.917 5.444 4.527 -0.001 0.000 0.353 245 F C -1.059 174.740 175.800 -0.001 0.000 1.177 245 F CA -2.064 56.060 58.000 0.207 0.000 1.036 245 F CB 1.569 40.729 39.000 0.266 0.000 1.455 245 F HN 0.508 nan 8.300 nan 0.000 0.520 246 F N 0.217 119.980 119.950 -0.312 0.000 2.775 246 F HA 0.584 5.111 4.527 0.000 0.000 0.339 246 F C -0.943 174.451 175.800 -0.677 0.000 1.159 246 F CA -0.397 57.178 58.000 -0.709 0.000 1.145 246 F CB 0.963 39.022 39.000 -1.568 0.000 1.408 246 F HN 0.974 nan 8.300 nan 0.000 0.597 247 G N 2.874 110.952 108.800 -1.202 0.000 2.827 247 G HA2 0.969 4.930 3.960 0.002 0.000 0.296 247 G HA3 0.969 4.930 3.960 0.002 0.000 0.296 247 G C -1.927 172.388 174.900 -0.975 0.000 1.362 247 G CA -0.524 43.871 45.100 -1.174 0.000 0.809 247 G HN 1.520 nan 8.290 nan 0.000 0.522 248 A N -1.240 121.371 122.820 -0.347 0.000 2.586 248 A HA 0.740 5.061 4.320 0.002 0.000 0.296 248 A C -1.504 176.270 177.584 0.317 0.000 1.040 248 A CA -0.545 51.489 52.037 -0.005 0.000 0.701 248 A CB 0.561 19.464 19.000 -0.161 0.000 1.277 248 A HN 2.071 nan 8.150 nan 0.000 0.413 249 F N -0.398 119.730 119.950 0.298 0.000 2.626 249 F HA 0.816 5.343 4.527 0.001 0.000 0.311 249 F C -1.063 174.832 175.800 0.158 0.000 1.088 249 F CA -1.554 56.591 58.000 0.240 0.000 0.949 249 F CB 1.250 40.358 39.000 0.180 0.000 1.322 249 F HN 0.477 nan 8.300 nan 0.000 0.461 250 L N 3.375 124.651 121.223 0.089 0.000 2.283 250 L HA 0.504 4.845 4.340 0.002 0.000 0.287 250 L C -0.581 176.224 176.870 -0.109 0.000 1.073 250 L CA -0.297 54.260 54.840 -0.472 0.000 0.822 250 L CB 0.055 41.821 42.059 -0.488 0.000 1.186 250 L HN 0.635 nan 8.230 nan 0.000 0.436 251 L N 0.000 121.141 121.223 -0.137 0.000 2.949 251 L HA 0.000 4.341 4.340 0.002 0.000 0.249 251 L CA 0.000 54.854 54.840 0.023 0.000 0.813 251 L CB 0.000 42.067 42.059 0.014 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502