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 2bm2_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.136 176.117 0.031 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 17 V N 5.156 125.086 119.914 0.027 0.000 2.439 17 V HA 0.874 4.994 4.120 0.000 0.000 0.282 17 V C 0.978 177.085 176.094 0.022 0.000 1.039 17 V CA 0.764 63.080 62.300 0.027 0.000 0.913 17 V CB 0.956 32.792 31.823 0.022 0.000 0.983 17 V HN 1.165 nan 8.190 nan 0.000 0.460 18 G N 3.825 112.641 108.800 0.026 0.000 2.598 18 G HA2 0.303 4.263 3.960 0.000 0.000 0.244 18 G HA3 0.303 4.263 3.960 0.000 0.000 0.244 18 G C 0.611 175.534 174.900 0.039 0.000 1.302 18 G CA -0.306 44.810 45.100 0.026 0.000 0.903 18 G HN 2.349 nan 8.290 nan 0.000 0.575 19 G N -1.477 107.352 108.800 0.049 0.000 2.601 19 G HA2 0.387 4.347 3.960 0.000 0.000 0.261 19 G HA3 0.387 4.347 3.960 0.000 0.000 0.261 19 G C 0.040 174.995 174.900 0.092 0.000 1.289 19 G CA 1.855 47.009 45.100 0.090 0.000 0.920 19 G HN 2.641 nan 8.290 nan 0.000 0.571 20 Q N -1.917 117.950 119.800 0.111 0.000 2.814 20 Q HA 0.638 4.978 4.340 0.000 0.000 0.322 20 Q C -0.751 175.294 176.000 0.075 0.000 0.861 20 Q CA -0.791 55.064 55.803 0.087 0.000 0.773 20 Q CB 0.836 29.629 28.738 0.090 0.000 1.423 20 Q HN 0.746 nan 8.270 nan 0.000 0.495 21 E N 0.359 120.596 120.200 0.061 0.000 2.398 21 E HA 0.428 4.778 4.350 0.000 0.000 0.263 21 E C -0.567 176.061 176.600 0.046 0.000 1.046 21 E CA -0.126 56.300 56.400 0.043 0.000 0.908 21 E CB 0.618 30.348 29.700 0.050 0.000 0.963 21 E HN 0.548 nan 8.360 nan 0.000 0.431 22 A N 4.096 126.937 122.820 0.035 0.000 2.401 22 A HA 0.345 4.665 4.320 0.000 0.000 0.259 22 A C -2.149 175.416 177.584 -0.032 0.000 1.103 22 A CA -1.363 50.720 52.037 0.077 0.000 0.789 22 A CB -0.058 19.073 19.000 0.217 0.000 1.035 22 A HN 0.354 nan 8.150 nan 0.000 0.491 23 P HA 0.189 nan 4.420 nan 0.000 0.270 23 P C 0.655 177.852 177.300 -0.171 0.000 1.223 23 P CA -0.319 62.702 63.100 -0.131 0.000 0.785 23 P CB 0.520 32.118 31.700 -0.170 0.000 0.923 24 R N 0.704 121.120 120.500 -0.140 0.000 2.105 24 R HA -0.132 4.208 4.340 0.000 0.000 0.239 24 R C 2.192 178.384 176.300 -0.181 0.000 1.135 24 R CA 2.167 58.186 56.100 -0.135 0.000 0.967 24 R CB -0.624 29.622 30.300 -0.089 0.000 0.861 24 R HN 0.632 nan 8.270 nan 0.000 0.442 25 S N 0.203 115.772 115.700 -0.218 0.000 2.423 25 S HA -0.050 4.420 4.470 0.000 0.000 0.231 25 S C 0.562 174.888 174.600 -0.457 0.000 1.014 25 S CA 0.529 58.567 58.200 -0.270 0.000 0.965 25 S CB 0.027 63.087 63.200 -0.234 0.000 0.785 25 S HN 0.127 nan 8.310 nan 0.000 0.495 26 K N 0.438 120.450 120.400 -0.646 0.000 2.154 26 K HA 0.301 4.621 4.320 0.000 0.000 0.264 26 K C -0.874 175.069 176.600 -1.095 0.000 1.008 26 K CA -0.428 55.144 56.287 -1.191 0.000 0.937 26 K CB 0.194 31.590 32.500 -1.840 0.000 1.002 26 K HN 0.483 nan 8.250 nan 0.000 0.469 27 W N 0.318 121.085 121.300 -0.888 0.000 5.822 27 W HA -0.122 4.538 4.660 0.000 0.000 0.422 27 W C -1.775 174.017 176.519 -1.212 0.000 1.673 27 W CA -0.740 55.840 57.345 -1.274 0.000 0.989 27 W CB -1.654 27.361 29.460 -0.740 0.000 2.899 27 W HN 0.559 nan 8.180 nan 0.000 1.375 28 P HA -0.187 nan 4.420 nan 0.000 0.221 28 P C 1.341 178.342 177.300 -0.499 0.000 1.150 28 P CA 2.383 65.035 63.100 -0.746 0.000 0.800 28 P CB -0.195 30.915 31.700 -0.983 0.000 0.787 29 W N -0.038 121.213 121.300 -0.083 0.000 3.003 29 W HA 0.306 4.966 4.660 0.000 0.000 0.257 29 W C 0.738 177.283 176.519 0.043 0.000 1.308 29 W CA -0.560 56.788 57.345 0.005 0.000 1.529 29 W CB -1.771 27.720 29.460 0.052 0.000 1.115 29 W HN -0.133 nan 8.180 nan 0.000 0.659 30 Q N 2.786 122.589 119.800 0.005 0.000 2.361 30 Q HA 0.309 4.649 4.340 0.000 0.000 0.276 30 Q C -0.148 175.966 176.000 0.190 0.000 1.022 30 Q CA 0.345 56.224 55.803 0.126 0.000 0.898 30 Q CB 1.027 29.721 28.738 -0.073 0.000 1.246 30 Q HN 0.291 nan 8.270 nan 0.000 0.410 31 V N -0.035 120.030 119.914 0.252 0.000 3.130 31 V HA 0.837 4.957 4.120 0.000 0.000 0.310 31 V C -0.917 175.365 176.094 0.312 0.000 1.158 31 V CA -0.593 61.854 62.300 0.247 0.000 1.029 31 V CB 2.000 33.903 31.823 0.134 0.000 1.057 31 V HN 0.738 nan 8.190 nan 0.000 0.436 32 S N 2.069 117.846 115.700 0.129 0.000 2.473 32 S HA 0.745 5.215 4.470 0.000 0.000 0.307 32 S C -0.758 173.764 174.600 -0.130 0.000 1.094 32 S CA -0.722 57.491 58.200 0.022 0.000 1.070 32 S CB 0.771 63.782 63.200 -0.315 0.000 1.019 32 S HN 0.808 nan 8.310 nan 0.000 0.480 33 L N 5.278 126.295 121.223 -0.344 0.000 2.289 33 L HA 0.627 4.967 4.340 0.000 0.000 0.285 33 L C 0.250 176.818 176.870 -0.503 0.000 1.049 33 L CA -0.897 53.636 54.840 -0.512 0.000 0.804 33 L CB 0.869 42.375 42.059 -0.921 0.000 1.195 33 L HN 0.516 nan 8.230 nan 0.000 0.428 34 R N 2.567 123.090 120.500 0.038 0.000 2.562 34 R HA 0.571 4.911 4.340 0.000 0.000 0.298 34 R C -0.791 175.939 176.300 0.716 0.000 0.961 34 R CA -0.755 55.573 56.100 0.380 0.000 0.881 34 R CB 2.529 33.053 30.300 0.374 0.000 1.159 34 R HN 0.378 nan 8.270 nan 0.000 0.450 35 V N 2.391 122.639 119.914 0.557 0.000 2.630 35 V HA 0.285 4.405 4.120 0.000 0.000 0.305 35 V C -0.310 175.716 176.094 -0.113 0.000 1.046 35 V CA -0.761 61.653 62.300 0.190 0.000 0.934 35 V CB 1.562 33.293 31.823 -0.153 0.000 1.003 35 V HN 0.787 nan 8.190 nan 0.000 0.451 36 H N 5.744 124.489 119.070 -0.542 0.000 2.742 36 H HA 0.320 4.876 4.556 0.000 0.000 0.302 36 H C -0.211 174.733 175.328 -0.639 0.000 1.069 36 H CA -0.379 55.023 56.048 -1.075 0.000 1.446 36 H CB 0.419 29.529 29.762 -1.087 0.000 1.462 36 H HN 0.811 nan 8.280 nan 0.000 0.499 37 Y N 2.129 122.350 120.300 -0.132 0.000 3.050 37 Y HA -0.263 4.287 4.550 0.000 0.000 0.352 37 Y C -0.536 175.281 175.900 -0.139 0.000 1.271 37 Y CA -0.777 57.254 58.100 -0.115 0.000 1.450 37 Y CB -0.023 38.358 38.460 -0.131 0.000 1.297 37 Y HN 0.564 nan 8.280 nan 0.000 0.663 38 W N 3.655 125.009 121.300 0.090 0.000 2.429 38 W HA 0.223 4.883 4.660 0.000 0.000 0.431 38 W C 0.216 176.777 176.519 0.071 0.000 1.038 38 W CA -0.338 57.024 57.345 0.027 0.000 1.635 38 W CB 0.055 29.541 29.460 0.044 0.000 1.721 38 W HN 0.375 nan 8.180 nan 0.000 0.366 39 M N 3.285 122.802 119.600 -0.137 0.000 2.188 39 M HA 0.022 4.502 4.480 0.000 0.000 0.354 39 M C 0.370 176.834 176.300 0.274 0.000 1.342 39 M CA -0.405 54.837 55.300 -0.097 0.000 1.117 39 M CB 0.354 32.665 32.600 -0.481 0.000 1.670 39 M HN 0.381 nan 8.290 nan 0.000 0.466 40 H N 4.610 123.832 119.070 0.252 0.000 2.886 40 H HA 0.096 4.652 4.556 0.000 0.000 0.329 40 H C -0.177 175.225 175.328 0.124 0.000 1.044 40 H CA 0.522 56.597 56.048 0.046 0.000 1.456 40 H CB 0.352 30.024 29.762 -0.151 0.000 1.464 40 H HN 0.575 nan 8.280 nan 0.000 0.573 41 F N 0.996 120.642 119.950 -0.508 0.000 2.834 41 F HA 0.445 4.972 4.527 0.000 0.000 0.332 41 F C -0.464 175.085 175.800 -0.418 0.000 1.056 41 F CA -0.739 57.057 58.000 -0.340 0.000 1.178 41 F CB 0.026 38.936 39.000 -0.150 0.000 1.037 41 F HN 0.472 nan 8.300 nan 0.000 0.580 42 c N 0.549 118.442 118.600 -1.177 0.000 3.303 42 c HA 0.709 5.279 4.570 0.000 0.000 0.340 42 c C 0.688 174.526 174.090 -0.420 0.000 1.274 42 c CA -0.642 55.331 56.329 -0.593 0.000 1.234 42 c CB 1.104 43.352 42.510 -0.436 0.000 1.532 42 c HN 0.712 nan 8.230 nan 0.000 0.483 43 G N 0.090 108.854 108.800 -0.059 0.000 2.537 43 G HA2 0.785 4.745 3.960 0.000 0.000 0.297 43 G HA3 0.785 4.745 3.960 0.000 0.000 0.297 43 G C -0.126 174.782 174.900 0.012 0.000 1.310 43 G CA 0.282 45.444 45.100 0.103 0.000 1.027 43 G HN 1.540 nan 8.290 nan 0.000 0.505 44 G N -1.830 107.020 108.800 0.084 0.000 2.451 44 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 44 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 44 G C -0.975 174.010 174.900 0.141 0.000 1.427 44 G CA 0.394 45.539 45.100 0.075 0.000 0.792 44 G HN 1.563 nan 8.290 nan 0.000 0.498 45 S N -0.953 114.839 115.700 0.152 0.000 2.541 45 S HA 0.657 5.127 4.470 0.000 0.000 0.280 45 S C -1.081 173.649 174.600 0.217 0.000 1.112 45 S CA -0.699 57.632 58.200 0.218 0.000 0.925 45 S CB 1.901 65.211 63.200 0.184 0.000 1.067 45 S HN 1.439 nan 8.310 nan 0.000 0.479 46 L N 4.166 125.550 121.223 0.269 0.000 2.325 46 L HA 0.510 4.850 4.340 0.000 0.000 0.284 46 L C 0.556 177.585 176.870 0.266 0.000 1.089 46 L CA -0.129 54.863 54.840 0.255 0.000 0.836 46 L CB 0.137 42.339 42.059 0.238 0.000 1.184 46 L HN 0.851 nan 8.230 nan 0.000 0.444 47 I N 0.933 121.662 120.570 0.266 0.000 4.070 47 I HA 0.400 4.570 4.170 0.000 0.000 0.328 47 I C -0.001 176.302 176.117 0.310 0.000 1.298 47 I CA -0.301 61.145 61.300 0.244 0.000 1.173 47 I CB -0.004 38.114 38.000 0.196 0.000 1.051 47 I HN 0.664 nan 8.210 nan 0.000 0.409 48 H N 0.276 119.495 119.070 0.248 0.000 3.046 48 H HA 0.371 4.927 4.556 0.000 0.000 0.363 48 H C -2.515 172.956 175.328 0.238 0.000 1.203 48 H CA -1.289 54.915 56.048 0.260 0.000 1.169 48 H CB 2.230 32.209 29.762 0.361 0.000 1.851 48 H HN -0.341 nan 8.280 nan 0.000 0.546 49 P HA -0.171 nan 4.420 nan 0.000 0.219 49 P C 0.501 177.918 177.300 0.196 0.000 1.144 49 P CA 1.385 64.527 63.100 0.070 0.000 0.806 49 P CB 0.281 31.958 31.700 -0.038 0.000 0.771 50 Q N -3.038 117.026 119.800 0.440 0.000 2.135 50 Q HA 0.130 4.470 4.340 0.000 0.000 0.222 50 Q C -0.996 174.942 176.000 -0.103 0.000 0.808 50 Q CA -0.217 55.666 55.803 0.134 0.000 1.049 50 Q CB 0.393 29.158 28.738 0.044 0.000 1.168 50 Q HN 0.153 nan 8.270 nan 0.000 0.483 51 W N -0.381 121.035 121.300 0.193 0.000 2.998 51 W HA 0.517 5.177 4.660 0.000 0.000 0.335 51 W C -0.973 175.616 176.519 0.117 0.000 1.110 51 W CA -0.632 56.779 57.345 0.111 0.000 1.230 51 W CB 1.459 30.960 29.460 0.068 0.000 1.405 51 W HN -0.333 nan 8.180 nan 0.000 0.493 52 V N 4.530 124.639 119.914 0.325 0.000 2.513 52 V HA 0.421 4.541 4.120 0.000 0.000 0.299 52 V C -0.249 175.978 176.094 0.223 0.000 1.035 52 V CA -1.094 61.342 62.300 0.227 0.000 0.889 52 V CB 1.681 33.586 31.823 0.136 0.000 0.988 52 V HN 0.459 nan 8.190 nan 0.000 0.440 53 L N 3.895 125.228 121.223 0.183 0.000 2.307 53 L HA 0.722 5.062 4.340 0.000 0.000 0.282 53 L C 0.039 176.971 176.870 0.104 0.000 1.051 53 L CA 0.445 55.377 54.840 0.153 0.000 0.804 53 L CB 1.825 43.963 42.059 0.132 0.000 1.197 53 L HN 0.855 nan 8.230 nan 0.000 0.431 54 T N 2.379 116.977 114.554 0.072 0.000 2.711 54 T HA 0.604 4.954 4.350 0.000 0.000 0.302 54 T C -1.318 173.347 174.700 -0.059 0.000 1.373 54 T CA -0.134 61.967 62.100 0.003 0.000 1.000 54 T CB 1.512 70.370 68.868 -0.016 0.000 1.483 54 T HN 0.697 nan 8.240 nan 0.000 0.499 55 A N 0.713 123.445 122.820 -0.146 0.000 2.327 55 A HA 0.725 5.045 4.320 0.000 0.000 0.283 55 A C 1.437 178.789 177.584 -0.387 0.000 1.127 55 A CA 0.272 52.157 52.037 -0.253 0.000 0.810 55 A CB 0.357 19.176 19.000 -0.302 0.000 1.066 55 A HN 1.203 nan 8.150 nan 0.000 0.492 56 A N 1.092 123.576 122.820 -0.560 0.000 2.015 56 A HA -0.094 4.226 4.320 0.000 0.000 0.219 56 A C 1.656 178.722 177.584 -0.863 0.000 1.163 56 A CA 1.985 53.563 52.037 -0.765 0.000 0.646 56 A CB -1.009 17.321 19.000 -1.117 0.000 0.806 56 A HN 1.274 nan 8.150 nan 0.000 0.448 57 H N -2.683 115.899 119.070 -0.813 0.000 2.546 57 H HA 0.006 4.562 4.556 0.000 0.000 0.277 57 H C 1.530 176.825 175.328 -0.055 0.000 1.004 57 H CA 1.167 57.073 56.048 -0.236 0.000 1.231 57 H CB -0.928 28.880 29.762 0.077 0.000 1.382 57 H HN 0.306 nan 8.280 nan 0.000 0.580 58 c N 0.688 119.015 118.600 -0.456 0.000 2.467 58 c HA 0.196 4.767 4.570 0.000 0.000 0.279 58 c C 1.042 175.156 174.090 0.041 0.000 1.347 58 c CA 0.355 56.602 56.329 -0.137 0.000 1.748 58 c CB -0.534 41.921 42.510 -0.092 0.000 1.977 58 c HN 0.595 nan 8.230 nan 0.000 0.501 59 V N -2.283 117.611 119.914 -0.033 0.000 3.102 59 V HA 0.493 4.614 4.120 0.000 0.000 0.312 59 V C -0.620 175.472 176.094 -0.005 0.000 1.135 59 V CA -0.966 61.328 62.300 -0.010 0.000 1.022 59 V CB 0.825 32.670 31.823 0.037 0.000 1.056 59 V HN 0.072 nan 8.190 nan 0.000 0.436 60 D N 0.607 121.004 120.400 -0.006 0.000 3.988 60 D HA -0.131 4.509 4.640 0.000 0.000 0.201 60 D C 0.848 177.169 176.300 0.035 0.000 1.147 60 D CA 0.666 54.673 54.000 0.012 0.000 0.749 60 D CB 0.485 41.288 40.800 0.005 0.000 1.190 60 D HN 0.591 nan 8.370 nan 0.000 0.621 61 L N 4.722 125.968 121.223 0.038 0.000 2.127 61 L HA -0.143 4.197 4.340 0.000 0.000 0.211 61 L C 2.573 179.492 176.870 0.081 0.000 1.089 61 L CA 1.999 56.869 54.840 0.049 0.000 0.757 61 L CB -0.575 41.501 42.059 0.028 0.000 0.899 61 L HN 0.629 nan 8.230 nan 0.000 0.434 62 A N -0.831 122.041 122.820 0.086 0.000 2.070 62 A HA -0.049 4.271 4.320 0.000 0.000 0.220 62 A C 2.312 180.039 177.584 0.239 0.000 1.159 62 A CA 1.408 53.524 52.037 0.132 0.000 0.656 62 A CB -0.671 18.394 19.000 0.108 0.000 0.800 62 A HN 0.363 nan 8.150 nan 0.000 0.453 63 A N -1.531 121.405 122.820 0.193 0.000 2.251 63 A HA 0.460 4.780 4.320 0.000 0.000 0.209 63 A C 0.604 178.405 177.584 0.362 0.000 1.187 63 A CA 0.199 52.368 52.037 0.219 0.000 0.823 63 A CB -0.281 18.751 19.000 0.053 0.000 0.846 63 A HN 0.577 nan 8.150 nan 0.000 0.486 64 L N -0.394 121.031 121.223 0.337 0.000 2.329 64 L HA 0.840 5.181 4.340 0.000 0.000 0.279 64 L C -0.719 176.266 176.870 0.192 0.000 1.014 64 L CA -0.582 54.458 54.840 0.333 0.000 0.814 64 L CB 1.506 43.680 42.059 0.191 0.000 1.257 64 L HN 0.076 nan 8.230 nan 0.000 0.424 65 R N 2.566 123.144 120.500 0.129 0.000 2.725 65 R HA 0.775 5.115 4.340 0.000 0.000 0.277 65 R C -1.681 174.564 176.300 -0.092 0.000 0.987 65 R CA -0.699 55.275 56.100 -0.210 0.000 0.901 65 R CB 2.301 32.132 30.300 -0.781 0.000 1.207 65 R HN 0.470 nan 8.270 nan 0.000 0.463 66 V N 2.760 122.595 119.914 -0.131 0.000 2.513 66 V HA 0.502 4.622 4.120 0.000 0.000 0.299 66 V C -0.636 175.391 176.094 -0.110 0.000 1.035 66 V CA -0.701 61.546 62.300 -0.090 0.000 0.889 66 V CB 1.775 33.562 31.823 -0.059 0.000 0.988 66 V HN 0.657 nan 8.190 nan 0.000 0.440 67 Q N 4.271 124.016 119.800 -0.093 0.000 2.327 67 Q HA 0.505 4.845 4.340 0.000 0.000 0.270 67 Q C -1.154 174.821 176.000 -0.042 0.000 1.022 67 Q CA -0.458 55.285 55.803 -0.099 0.000 0.773 67 Q CB 1.417 30.061 28.738 -0.156 0.000 1.251 67 Q HN 0.485 nan 8.270 nan 0.000 0.457 68 L N 2.011 123.223 121.223 -0.019 0.000 2.456 68 L HA 0.326 4.666 4.340 0.000 0.000 0.246 68 L C 0.831 177.738 176.870 0.062 0.000 1.238 68 L CA 0.223 55.081 54.840 0.030 0.000 0.826 68 L CB -0.099 41.971 42.059 0.019 0.000 1.150 68 L HN 0.819 nan 8.230 nan 0.000 0.514 69 R N 1.370 121.924 120.500 0.090 0.000 2.481 69 R HA -0.075 4.265 4.340 0.000 0.000 0.291 69 R C -0.540 175.835 176.300 0.125 0.000 0.934 69 R CA 0.742 56.923 56.100 0.134 0.000 1.116 69 R CB -0.052 30.259 30.300 0.019 0.000 0.895 69 R HN 0.532 nan 8.270 nan 0.000 0.410 70 E N 2.498 122.854 120.200 0.261 0.000 2.275 70 E HA 0.005 4.355 4.350 0.000 0.000 0.270 70 E C -0.170 176.599 176.600 0.282 0.000 0.882 70 E CA -0.496 56.012 56.400 0.181 0.000 0.758 70 E CB 2.022 31.734 29.700 0.020 0.000 1.195 70 E HN 0.447 nan 8.360 nan 0.000 0.419 71 Q N 1.213 121.059 119.800 0.078 0.000 2.083 71 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 71 Q C -0.314 175.646 176.000 -0.066 0.000 0.969 71 Q CA 1.747 57.498 55.803 -0.086 0.000 0.838 71 Q CB 0.225 28.773 28.738 -0.316 0.000 0.900 71 Q HN 0.483 nan 8.270 nan 0.000 0.436 72 H N -0.610 118.614 119.070 0.257 0.000 2.589 72 H HA 0.355 4.911 4.556 0.000 0.000 0.335 72 H C -0.913 174.553 175.328 0.230 0.000 1.019 72 H CA -0.872 55.366 56.048 0.317 0.000 1.213 72 H CB 1.186 31.101 29.762 0.255 0.000 1.472 72 H HN 0.088 nan 8.280 nan 0.000 0.508 73 L N 4.207 125.506 121.223 0.126 0.000 2.559 73 L HA -0.200 4.140 4.340 0.000 0.000 0.282 73 L C 0.213 176.913 176.870 -0.283 0.000 1.232 73 L CA 0.603 55.108 54.840 -0.557 0.000 0.885 73 L CB -0.018 41.338 42.059 -1.172 0.000 1.131 73 L HN 0.971 nan 8.230 nan 0.000 0.498 74 Y N 0.207 120.419 120.300 -0.148 0.000 4.784 74 Y HA -0.362 4.188 4.550 0.000 0.000 0.278 74 Y C 0.355 176.127 175.900 -0.213 0.000 0.980 74 Y CA 0.640 58.627 58.100 -0.188 0.000 1.845 74 Y CB -2.497 35.784 38.460 -0.299 0.000 1.177 74 Y HN 0.439 nan 8.280 nan 0.000 0.460 80 D N 1.417 121.829 120.400 0.020 0.000 2.390 80 D HA 0.055 4.695 4.640 0.000 0.000 0.236 80 D C 0.213 176.489 176.300 -0.041 0.000 1.189 80 D CA 0.820 54.807 54.000 -0.021 0.000 0.887 80 D CB 0.593 41.395 40.800 0.003 0.000 1.198 80 D HN 0.147 nan 8.370 nan 0.000 0.444 81 Q N 1.024 120.778 119.800 -0.076 0.000 3.976 81 Q HA 0.142 4.482 4.340 0.000 0.000 0.198 81 Q C -0.895 175.027 176.000 -0.130 0.000 0.817 81 Q CA -0.224 55.527 55.803 -0.087 0.000 0.819 81 Q CB 0.433 29.134 28.738 -0.060 0.000 1.556 81 Q HN 0.361 nan 8.270 nan 0.000 0.416 82 L N 1.668 122.771 121.223 -0.200 0.000 2.499 82 L HA 0.154 4.494 4.340 0.000 0.000 0.273 82 L C -0.206 176.512 176.870 -0.252 0.000 1.195 82 L CA 0.121 54.788 54.840 -0.288 0.000 0.882 82 L CB -0.191 41.547 42.059 -0.535 0.000 1.133 82 L HN 0.169 nan 8.230 nan 0.000 0.483 83 L N 5.776 126.873 121.223 -0.211 0.000 2.322 83 L HA 0.567 4.908 4.340 0.000 0.000 0.281 83 L C -2.079 174.683 176.870 -0.180 0.000 1.014 83 L CA -1.664 53.078 54.840 -0.164 0.000 0.815 83 L CB 0.960 42.953 42.059 -0.109 0.000 1.247 83 L HN 0.369 nan 8.230 nan 0.000 0.421 84 P HA 0.206 nan 4.420 nan 0.000 0.274 84 P C -0.838 176.399 177.300 -0.106 0.000 1.231 84 P CA -0.299 62.721 63.100 -0.134 0.000 0.790 84 P CB 1.421 33.056 31.700 -0.107 0.000 0.951 85 V N 1.772 121.637 119.914 -0.081 0.000 2.547 85 V HA 0.199 4.320 4.120 0.000 0.000 0.299 85 V C 1.526 177.572 176.094 -0.081 0.000 1.040 85 V CA 0.149 62.398 62.300 -0.085 0.000 0.913 85 V CB 1.402 33.197 31.823 -0.047 0.000 0.992 85 V HN 0.759 nan 8.190 nan 0.000 0.449 86 S N 3.679 119.308 115.700 -0.118 0.000 2.497 86 S HA 0.307 4.777 4.470 0.000 0.000 0.218 86 S C 0.652 175.201 174.600 -0.085 0.000 1.023 86 S CA -0.159 57.982 58.200 -0.098 0.000 0.913 86 S CB 0.351 63.477 63.200 -0.122 0.000 0.800 86 S HN 0.647 nan 8.310 nan 0.000 0.505 87 R N -0.206 120.227 120.500 -0.112 0.000 2.604 87 R HA 0.614 4.955 4.340 0.000 0.000 0.270 87 R C -2.278 174.002 176.300 -0.034 0.000 1.052 87 R CA -0.627 55.434 56.100 -0.065 0.000 0.902 87 R CB 1.574 31.831 30.300 -0.071 0.000 1.233 87 R HN 0.294 nan 8.270 nan 0.000 0.455 88 I N 5.469 126.045 120.570 0.009 0.000 2.411 88 I HA 0.355 4.525 4.170 0.000 0.000 0.284 88 I C -0.372 175.772 176.117 0.045 0.000 1.012 88 I CA -0.404 60.918 61.300 0.037 0.000 1.119 88 I CB 1.755 39.779 38.000 0.040 0.000 1.261 88 I HN 0.431 nan 8.210 nan 0.000 0.448 89 I N 7.407 128.009 120.570 0.054 0.000 2.347 89 I HA 0.313 4.483 4.170 0.000 0.000 0.283 89 I C -0.368 175.862 176.117 0.189 0.000 1.058 89 I CA -0.717 60.601 61.300 0.030 0.000 1.202 89 I CB 0.871 38.713 38.000 -0.262 0.000 1.386 89 I HN 0.139 nan 8.210 nan 0.000 0.475 90 V N 4.983 124.997 119.914 0.166 0.000 2.509 90 V HA 0.112 4.232 4.120 0.000 0.000 0.284 90 V C 0.294 176.503 176.094 0.191 0.000 1.047 90 V CA -0.590 61.797 62.300 0.146 0.000 0.952 90 V CB 1.214 33.100 31.823 0.105 0.000 0.988 90 V HN 0.626 nan 8.190 nan 0.000 0.469 91 H N 8.216 127.224 119.070 -0.104 0.000 3.070 91 H HA 0.079 4.635 4.556 0.000 0.000 0.313 91 H C -1.334 173.968 175.328 -0.042 0.000 0.997 91 H CA -0.861 54.989 56.048 -0.330 0.000 1.438 91 H CB 1.155 30.375 29.762 -0.904 0.000 1.455 91 H HN 0.418 nan 8.280 nan 0.000 0.575 92 P HA -0.191 nan 4.420 nan 0.000 0.223 92 P C 0.872 178.269 177.300 0.161 0.000 1.144 92 P CA 1.094 64.224 63.100 0.050 0.000 0.783 92 P CB 0.350 32.049 31.700 -0.001 0.000 0.771 93 Q N -1.805 118.215 119.800 0.366 0.000 2.403 93 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 93 Q C 0.155 176.287 176.000 0.220 0.000 0.932 93 Q CA -0.155 55.825 55.803 0.296 0.000 0.945 93 Q CB -0.498 28.440 28.738 0.333 0.000 1.045 93 Q HN 0.153 nan 8.270 nan 0.000 0.511 94 F N -0.221 119.781 119.950 0.087 0.000 2.410 94 F HA 0.231 4.758 4.527 0.000 0.000 0.348 94 F C 0.150 176.019 175.800 0.115 0.000 1.106 94 F CA -0.235 57.786 58.000 0.034 0.000 1.163 94 F CB 0.701 39.683 39.000 -0.030 0.000 1.129 94 F HN 0.036 nan 8.300 nan 0.000 0.516 95 Y N 2.660 122.287 120.300 -1.122 0.000 2.965 95 Y HA 0.218 4.768 4.550 0.000 0.000 0.242 95 Y C 0.086 175.181 175.900 -1.340 0.000 1.078 95 Y CA 0.899 58.422 58.100 -0.962 0.000 1.288 95 Y CB 0.234 38.431 38.460 -0.438 0.000 1.459 95 Y HN 0.587 nan 8.280 nan 0.000 0.438 96 T N -1.891 111.997 114.554 -1.110 0.000 2.883 96 T HA 0.640 4.990 4.350 0.000 0.000 0.296 96 T C 0.655 175.136 174.700 -0.364 0.000 1.117 96 T CA -0.326 61.322 62.100 -0.753 0.000 1.006 96 T CB 1.524 70.126 68.868 -0.443 0.000 1.191 96 T HN 0.239 nan 8.240 nan 0.000 0.508 97 A N 0.140 122.854 122.820 -0.177 0.000 2.119 97 A HA 0.067 4.387 4.320 0.000 0.000 0.217 97 A C 2.001 179.192 177.584 -0.655 0.000 1.153 97 A CA 1.056 52.972 52.037 -0.201 0.000 0.692 97 A CB -0.775 18.057 19.000 -0.281 0.000 0.799 97 A HN 0.755 nan 8.150 nan 0.000 0.458 98 Q N -0.539 118.807 119.800 -0.757 0.000 2.302 98 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 98 Q C 1.686 177.504 176.000 -0.303 0.000 0.936 98 Q CA 0.813 56.149 55.803 -0.778 0.000 0.886 98 Q CB -0.196 28.108 28.738 -0.723 0.000 0.986 98 Q HN 0.735 nan 8.270 nan 0.000 0.487 99 I N -0.816 119.616 120.570 -0.230 0.000 2.406 99 I HA 0.059 4.229 4.170 0.000 0.000 0.249 99 I C 1.044 177.126 176.117 -0.058 0.000 1.122 99 I CA 0.834 62.063 61.300 -0.118 0.000 1.431 99 I CB 0.020 37.955 38.000 -0.107 0.000 1.087 99 I HN 0.274 nan 8.210 nan 0.000 0.424 100 G N -0.692 108.089 108.800 -0.031 0.000 2.331 100 G HA2 0.249 4.209 3.960 0.000 0.000 0.402 100 G HA3 0.249 4.209 3.960 0.000 0.000 0.402 100 G C 0.142 175.093 174.900 0.084 0.000 1.275 100 G CA -0.404 44.717 45.100 0.035 0.000 1.003 100 G HN 0.765 nan 8.290 nan 0.000 0.500 101 A N -1.146 121.674 122.820 -0.001 0.000 2.832 101 A HA -0.111 4.209 4.320 0.000 0.000 0.280 101 A C 0.725 178.142 177.584 -0.279 0.000 1.464 101 A CA 2.011 53.846 52.037 -0.336 0.000 0.804 101 A CB -1.582 17.213 19.000 -0.343 0.000 1.020 101 A HN 2.124 nan 8.150 nan 0.000 0.563 102 D N -0.081 120.255 120.400 -0.106 0.000 2.671 102 D HA 0.469 5.109 4.640 0.000 0.000 0.228 102 D C -0.210 175.899 176.300 -0.318 0.000 1.102 102 D CA 0.628 54.511 54.000 -0.194 0.000 1.044 102 D CB -0.512 40.324 40.800 0.059 0.000 1.113 102 D HN 0.653 nan 8.370 nan 0.000 0.480 103 I N 0.681 120.969 120.570 -0.471 0.000 2.752 103 I HA 0.664 4.835 4.170 0.000 0.000 0.295 103 I C -1.593 174.355 176.117 -0.282 0.000 1.219 103 I CA -0.519 60.561 61.300 -0.366 0.000 1.030 103 I CB 1.774 39.482 38.000 -0.487 0.000 1.259 103 I HN 0.180 nan 8.210 nan 0.000 0.423 104 A N 6.737 129.532 122.820 -0.042 0.000 2.609 104 A HA 0.869 5.189 4.320 0.000 0.000 0.291 104 A C -2.152 175.580 177.584 0.246 0.000 1.096 104 A CA -0.577 51.541 52.037 0.136 0.000 0.684 104 A CB 1.644 20.644 19.000 0.000 0.000 1.282 104 A HN 0.606 nan 8.150 nan 0.000 0.412 105 L N 0.692 122.078 121.223 0.272 0.000 2.386 105 L HA 0.621 4.961 4.340 0.000 0.000 0.271 105 L C -1.132 175.883 176.870 0.242 0.000 0.993 105 L CA -0.486 54.511 54.840 0.261 0.000 0.819 105 L CB 1.914 44.082 42.059 0.181 0.000 1.294 105 L HN 0.604 nan 8.230 nan 0.000 0.414 106 L N 2.392 123.758 121.223 0.238 0.000 2.341 106 L HA 0.522 4.862 4.340 0.000 0.000 0.278 106 L C -0.370 176.469 176.870 -0.052 0.000 1.005 106 L CA -0.480 54.412 54.840 0.087 0.000 0.818 106 L CB 2.189 44.279 42.059 0.052 0.000 1.259 106 L HN 0.612 nan 8.230 nan 0.000 0.418 107 E N 3.995 123.984 120.200 -0.351 0.000 2.113 107 E HA 0.425 4.775 4.350 0.000 0.000 0.273 107 E C -1.005 175.305 176.600 -0.484 0.000 0.924 107 E CA -0.692 55.169 56.400 -0.899 0.000 0.764 107 E CB 1.231 30.144 29.700 -1.312 0.000 1.104 107 E HN 0.496 nan 8.360 nan 0.000 0.406 108 L N 3.869 124.848 121.223 -0.406 0.000 2.439 108 L HA 0.069 4.409 4.340 0.000 0.000 0.269 108 L C 1.522 178.258 176.870 -0.223 0.000 1.179 108 L CA -0.211 54.491 54.840 -0.230 0.000 0.828 108 L CB 0.479 42.448 42.059 -0.149 0.000 1.106 108 L HN 0.693 nan 8.230 nan 0.000 0.467 109 E N 1.066 121.174 120.200 -0.152 0.000 2.118 109 E HA -0.135 4.215 4.350 0.000 0.000 0.195 109 E C -0.087 176.452 176.600 -0.103 0.000 0.992 109 E CA 1.395 57.721 56.400 -0.122 0.000 0.804 109 E CB 0.334 29.979 29.700 -0.090 0.000 0.741 109 E HN 0.448 nan 8.360 nan 0.000 0.458 110 E N 0.064 120.211 120.200 -0.089 0.000 2.317 110 E HA 0.312 4.662 4.350 0.000 0.000 0.270 110 E C -2.504 174.070 176.600 -0.043 0.000 0.885 110 E CA -2.618 53.747 56.400 -0.057 0.000 0.760 110 E CB 1.316 30.992 29.700 -0.041 0.000 1.227 110 E HN -0.003 nan 8.360 nan 0.000 0.434 111 P HA 0.052 nan 4.420 nan 0.000 0.268 111 P C 0.120 177.432 177.300 0.021 0.000 1.205 111 P CA -0.194 62.922 63.100 0.027 0.000 0.771 111 P CB 0.637 32.368 31.700 0.051 0.000 0.858 112 V N 4.381 124.317 119.914 0.035 0.000 2.686 112 V HA 0.037 4.158 4.120 0.000 0.000 0.295 112 V C 1.052 177.167 176.094 0.034 0.000 1.055 112 V CA 0.086 62.405 62.300 0.032 0.000 1.050 112 V CB 0.290 32.143 31.823 0.051 0.000 0.984 112 V HN 0.446 nan 8.190 nan 0.000 0.482 113 K N 3.632 124.049 120.400 0.029 0.000 2.150 113 K HA 0.289 4.609 4.320 0.000 0.000 0.261 113 K C -0.506 176.123 176.600 0.048 0.000 1.127 113 K CA 0.013 56.319 56.287 0.032 0.000 0.989 113 K CB 0.712 33.227 32.500 0.025 0.000 1.475 113 K HN 0.461 nan 8.250 nan 0.000 0.391 114 V N 2.728 122.675 119.914 0.055 0.000 2.655 114 V HA 0.109 4.229 4.120 0.000 0.000 0.300 114 V C 0.417 176.564 176.094 0.088 0.000 1.044 114 V CA 0.584 62.935 62.300 0.086 0.000 1.095 114 V CB 0.925 32.802 31.823 0.090 0.000 0.952 114 V HN 0.984 nan 8.190 nan 0.000 0.485 115 S N 2.595 118.370 115.700 0.124 0.000 3.121 115 S HA 0.348 4.818 4.470 0.000 0.000 0.324 115 S C 1.028 175.716 174.600 0.148 0.000 1.192 115 S CA 0.126 58.387 58.200 0.102 0.000 0.937 115 S CB 1.238 64.499 63.200 0.101 0.000 1.336 115 S HN 0.821 nan 8.310 nan 0.000 0.664 116 S N 0.338 116.036 115.700 -0.003 0.000 2.377 116 S HA -0.022 4.448 4.470 0.000 0.000 0.223 116 S C 1.484 175.964 174.600 -0.201 0.000 1.030 116 S CA 1.249 59.391 58.200 -0.098 0.000 0.970 116 S CB -1.246 61.761 63.200 -0.321 0.000 0.830 116 S HN 0.795 nan 8.310 nan 0.000 0.473 117 H N 0.607 119.654 119.070 -0.038 0.000 2.462 117 H HA 0.428 4.984 4.556 0.000 0.000 0.292 117 H C 0.556 175.786 175.328 -0.164 0.000 1.049 117 H CA 1.033 57.018 56.048 -0.104 0.000 1.334 117 H CB 0.251 29.971 29.762 -0.069 0.000 1.404 117 H HN 0.372 nan 8.280 nan 0.000 0.544 118 V N 1.556 121.455 119.914 -0.025 0.000 2.610 118 V HA 0.390 4.510 4.120 0.000 0.000 0.288 118 V C -1.598 174.486 176.094 -0.016 0.000 1.055 118 V CA -0.708 61.537 62.300 -0.091 0.000 0.902 118 V CB 0.936 32.757 31.823 -0.002 0.000 1.030 118 V HN 0.588 nan 8.190 nan 0.000 0.448 119 H N 1.962 121.067 119.070 0.058 0.000 2.933 119 H HA 0.832 5.388 4.556 0.000 0.000 0.310 119 H C 0.058 175.515 175.328 0.215 0.000 1.351 119 H CA -0.208 55.904 56.048 0.107 0.000 1.137 119 H CB 0.993 30.804 29.762 0.081 0.000 1.853 119 H HN 0.714 nan 8.280 nan 0.000 0.539 120 T N -1.144 113.704 114.554 0.490 0.000 2.748 120 T HA 0.370 4.720 4.350 0.000 0.000 0.304 120 T C 0.164 175.198 174.700 0.557 0.000 1.041 120 T CA -0.189 62.168 62.100 0.428 0.000 1.033 120 T CB 0.827 69.849 68.868 0.255 0.000 0.995 120 T HN 0.611 nan 8.240 nan 0.000 0.536 121 V N 0.715 120.812 119.914 0.306 0.000 2.815 121 V HA 0.592 4.712 4.120 0.000 0.000 0.314 121 V C -0.075 176.010 176.094 -0.015 0.000 1.064 121 V CA -0.697 61.576 62.300 -0.045 0.000 0.952 121 V CB 2.229 33.636 31.823 -0.693 0.000 1.020 121 V HN 1.231 nan 8.190 nan 0.000 0.439 122 T N 6.946 121.471 114.554 -0.049 0.000 2.806 122 T HA 0.505 4.855 4.350 0.000 0.000 0.290 122 T C -0.172 174.552 174.700 0.039 0.000 0.966 122 T CA -0.278 61.846 62.100 0.040 0.000 1.060 122 T CB 0.670 69.585 68.868 0.078 0.000 0.927 122 T HN 0.504 nan 8.240 nan 0.000 0.485 123 L N 5.238 126.516 121.223 0.090 0.000 2.350 123 L HA 0.387 4.727 4.340 0.000 0.000 0.275 123 L C -1.731 175.224 176.870 0.142 0.000 1.099 123 L CA -2.184 52.725 54.840 0.115 0.000 0.808 123 L CB 0.585 42.732 42.059 0.148 0.000 1.149 123 L HN 0.380 nan 8.230 nan 0.000 0.442 124 P HA 0.224 nan 4.420 nan 0.000 0.274 124 P C -2.612 174.769 177.300 0.135 0.000 1.231 124 P CA -1.499 61.706 63.100 0.175 0.000 0.790 124 P CB -0.074 31.807 31.700 0.302 0.000 0.951 125 P HA 0.022 nan 4.420 nan 0.000 0.272 125 P C 0.702 178.037 177.300 0.059 0.000 1.230 125 P CA -0.078 63.057 63.100 0.059 0.000 0.788 125 P CB 0.372 32.080 31.700 0.014 0.000 0.949 126 A N 2.337 125.192 122.820 0.057 0.000 2.093 126 A HA -0.165 4.155 4.320 0.000 0.000 0.222 126 A C 1.856 179.454 177.584 0.022 0.000 1.162 126 A CA 2.001 54.065 52.037 0.046 0.000 0.655 126 A CB -1.191 17.828 19.000 0.033 0.000 0.805 126 A HN 0.582 nan 8.150 nan 0.000 0.461 127 S N -1.129 114.572 115.700 0.002 0.000 2.539 127 S HA 0.182 4.652 4.470 0.000 0.000 0.221 127 S C 0.398 174.967 174.600 -0.051 0.000 0.987 127 S CA -0.307 57.883 58.200 -0.017 0.000 0.929 127 S CB 0.121 63.305 63.200 -0.025 0.000 0.832 127 S HN 0.618 nan 8.310 nan 0.000 0.492 128 E N 2.432 122.583 120.200 -0.082 0.000 2.481 128 E HA 0.021 4.371 4.350 0.000 0.000 0.263 128 E C 1.126 177.584 176.600 -0.236 0.000 0.992 128 E CA 0.757 57.004 56.400 -0.255 0.000 0.938 128 E CB 0.568 30.041 29.700 -0.379 0.000 0.933 128 E HN 0.348 nan 8.360 nan 0.000 0.453 129 T N 0.755 115.095 114.554 -0.357 0.000 3.019 129 T HA 0.173 4.523 4.350 0.000 0.000 0.247 129 T C -0.074 174.639 174.700 0.022 0.000 0.992 129 T CA -0.068 61.968 62.100 -0.108 0.000 1.036 129 T CB -0.205 68.635 68.868 -0.048 0.000 1.063 129 T HN 0.467 nan 8.240 nan 0.000 0.476 130 F N 2.678 122.625 119.950 -0.006 0.000 2.204 130 F HA -0.072 4.455 4.527 0.000 0.000 0.406 130 F C -2.325 173.465 175.800 -0.015 0.000 1.162 130 F CA -0.994 56.997 58.000 -0.014 0.000 1.346 130 F CB -1.887 37.100 39.000 -0.021 0.000 2.046 130 F HN 0.192 nan 8.300 nan 0.000 0.756 131 P HA 0.191 nan 4.420 nan 0.000 0.274 131 P C -2.384 174.948 177.300 0.054 0.000 1.237 131 P CA -1.355 61.778 63.100 0.056 0.000 0.793 131 P CB 0.364 32.077 31.700 0.021 0.000 0.977 132 P HA -0.003 nan 4.420 nan 0.000 0.247 132 P C 0.576 177.885 177.300 0.015 0.000 1.141 132 P CA 1.236 64.351 63.100 0.025 0.000 0.858 132 P CB -1.047 30.668 31.700 0.024 0.000 0.804 133 G N 2.941 111.744 108.800 0.006 0.000 2.884 133 G HA2 -0.125 3.835 3.960 0.000 0.000 0.261 133 G HA3 -0.125 3.835 3.960 0.000 0.000 0.261 133 G C -0.660 174.241 174.900 0.002 0.000 1.025 133 G CA -0.630 44.467 45.100 -0.005 0.000 1.228 133 G HN 0.540 nan 8.290 nan 0.000 0.558 134 M N 1.970 121.571 119.600 0.001 0.000 2.644 134 M HA 0.523 5.003 4.480 0.000 0.000 0.304 134 M C -2.378 173.923 176.300 0.001 0.000 1.215 134 M CA -2.312 53.001 55.300 0.022 0.000 0.871 134 M CB 2.582 35.225 32.600 0.072 0.000 1.740 134 M HN 0.092 nan 8.290 nan 0.000 0.464 135 P HA 0.213 nan 4.420 nan 0.000 0.268 135 P C -1.291 176.081 177.300 0.120 0.000 1.485 135 P CA -0.175 62.953 63.100 0.047 0.000 1.102 135 P CB -0.343 31.445 31.700 0.146 0.000 1.501 136 c N 3.124 121.700 118.600 -0.041 0.000 2.614 136 c HA 0.648 5.218 4.570 0.000 0.000 0.320 136 c C -0.587 173.404 174.090 -0.165 0.000 1.200 136 c CA -0.358 56.009 56.329 0.063 0.000 1.700 136 c CB 1.011 43.486 42.510 -0.059 0.000 2.275 136 c HN 0.512 nan 8.230 nan 0.000 0.492 137 W N 0.597 121.947 121.300 0.085 0.000 2.844 137 W HA 0.705 5.366 4.660 0.000 0.000 0.340 137 W C -0.480 175.911 176.519 -0.212 0.000 1.093 137 W CA -0.634 56.675 57.345 -0.060 0.000 1.212 137 W CB 1.322 30.728 29.460 -0.090 0.000 1.422 137 W HN 0.468 nan 8.180 nan 0.000 0.515 138 V N 2.856 122.754 119.914 -0.026 0.000 2.735 138 V HA 0.888 5.008 4.120 0.000 0.000 0.310 138 V C -0.645 175.337 176.094 -0.187 0.000 1.061 138 V CA -0.486 61.771 62.300 -0.072 0.000 0.913 138 V CB 1.932 33.790 31.823 0.058 0.000 1.005 138 V HN 0.629 nan 8.190 nan 0.000 0.428 139 T N 2.167 116.565 114.554 -0.260 0.000 2.896 139 T HA 1.001 5.351 4.350 0.000 0.000 0.297 139 T C -0.173 174.349 174.700 -0.296 0.000 1.108 139 T CA -0.262 61.606 62.100 -0.387 0.000 1.004 139 T CB 1.656 70.083 68.868 -0.735 0.000 1.159 139 T HN 1.945 nan 8.240 nan 0.000 0.499 140 G N -0.543 108.018 108.800 -0.398 0.000 2.320 140 G HA2 0.342 4.302 3.960 0.000 0.000 0.297 140 G HA3 0.342 4.302 3.960 0.000 0.000 0.297 140 G C -1.469 173.205 174.900 -0.377 0.000 1.344 140 G CA -0.856 44.030 45.100 -0.357 0.000 0.851 140 G HN 0.691 nan 8.290 nan 0.000 0.567 141 W N 1.438 122.691 121.300 -0.079 0.000 3.015 141 W HA 0.436 5.096 4.660 0.000 0.000 0.429 141 W C 0.972 177.436 176.519 -0.090 0.000 0.976 141 W CA -0.097 57.156 57.345 -0.154 0.000 2.086 141 W CB 0.752 29.950 29.460 -0.436 0.000 1.125 141 W HN 0.815 nan 8.180 nan 0.000 0.721 142 G N 0.587 109.488 108.800 0.168 0.000 2.535 142 G HA2 0.087 4.047 3.960 0.000 0.000 0.282 142 G HA3 0.087 4.047 3.960 0.000 0.000 0.282 142 G C -0.337 174.652 174.900 0.148 0.000 1.350 142 G CA -0.417 44.790 45.100 0.178 0.000 1.039 142 G HN -0.182 nan 8.290 nan 0.000 0.509 143 D N -0.323 120.160 120.400 0.138 0.000 2.455 143 D HA 0.092 4.732 4.640 0.000 0.000 0.241 143 D C 1.666 178.022 176.300 0.093 0.000 1.138 143 D CA -0.060 54.011 54.000 0.119 0.000 0.877 143 D CB 1.701 42.564 40.800 0.105 0.000 1.187 143 D HN 0.185 nan 8.370 nan 0.000 0.451 144 V N -1.081 118.886 119.914 0.089 0.000 3.461 144 V HA 0.124 4.244 4.120 0.000 0.000 0.267 144 V C 0.511 176.638 176.094 0.055 0.000 1.186 144 V CA 0.653 62.994 62.300 0.069 0.000 1.154 144 V CB -0.070 31.795 31.823 0.070 0.000 0.802 144 V HN 0.418 nan 8.190 nan 0.000 0.474 145 D N -0.841 119.594 120.400 0.058 0.000 2.807 145 D HA 0.137 4.777 4.640 0.000 0.000 0.279 145 D C -1.282 175.048 176.300 0.050 0.000 1.247 145 D CA -0.630 53.398 54.000 0.047 0.000 0.749 145 D CB 1.125 41.949 40.800 0.040 0.000 1.264 145 D HN 0.106 nan 8.370 nan 0.000 0.421 146 N N 2.345 121.070 118.700 0.041 0.000 2.374 146 N HA 0.070 4.810 4.740 0.000 0.000 0.269 146 N C -0.221 175.316 175.510 0.045 0.000 1.310 146 N CA 0.927 54.002 53.050 0.041 0.000 0.877 146 N CB 0.073 38.578 38.487 0.031 0.000 1.096 146 N HN 0.382 nan 8.380 nan 0.000 0.484 150 R N 1.124 121.691 120.500 0.112 0.000 2.577 150 R HA 0.404 4.744 4.340 0.000 0.000 0.269 150 R C 0.309 176.710 176.300 0.168 0.000 1.084 150 R CA -0.354 55.836 56.100 0.151 0.000 1.163 150 R CB 0.530 30.935 30.300 0.175 0.000 1.100 150 R HN 0.420 nan 8.270 nan 0.000 0.547 151 L N 2.841 124.197 121.223 0.221 0.000 2.598 151 L HA 0.285 4.625 4.340 0.000 0.000 0.202 151 L C -1.285 175.765 176.870 0.300 0.000 1.190 151 L CA -0.670 54.321 54.840 0.252 0.000 0.869 151 L CB -0.252 42.002 42.059 0.324 0.000 1.529 151 L HN 0.650 nan 8.230 nan 0.000 0.520 152 P HA -0.180 nan 4.420 nan 0.000 0.277 152 P C -0.581 176.702 177.300 -0.027 0.000 1.436 152 P CA 0.305 63.195 63.100 -0.351 0.000 0.772 152 P CB -1.323 30.029 31.700 -0.580 0.000 1.637 153 F N -2.659 117.441 119.950 0.250 0.000 2.773 153 F HA -0.160 4.367 4.527 0.000 0.000 0.251 153 F C -1.620 174.454 175.800 0.457 0.000 1.020 153 F CA -0.828 57.348 58.000 0.294 0.000 0.924 153 F CB -2.645 36.468 39.000 0.189 0.000 0.919 153 F HN 0.231 nan 8.300 nan 0.000 0.846 154 P HA 0.267 nan 4.420 nan 0.000 0.279 154 P C 0.022 177.490 177.300 0.279 0.000 1.239 154 P CA -0.497 62.896 63.100 0.488 0.000 0.789 154 P CB 1.730 33.638 31.700 0.346 0.000 0.933 155 L N 3.393 124.670 121.223 0.089 0.000 2.534 155 L HA 0.094 4.434 4.340 0.000 0.000 0.271 155 L C 0.406 177.106 176.870 -0.283 0.000 1.178 155 L CA 0.837 55.350 54.840 -0.545 0.000 0.907 155 L CB -0.488 41.185 42.059 -0.645 0.000 1.164 155 L HN 0.272 nan 8.230 nan 0.000 0.482 156 K N 4.197 124.419 120.400 -0.297 0.000 2.095 156 K HA 0.485 4.805 4.320 0.000 0.000 0.252 156 K C -0.858 175.643 176.600 -0.165 0.000 0.977 156 K CA -0.688 55.521 56.287 -0.131 0.000 0.900 156 K CB 1.373 33.839 32.500 -0.057 0.000 1.060 156 K HN 0.778 nan 8.250 nan 0.000 0.449 157 Q N -0.454 119.327 119.800 -0.033 0.000 2.416 157 Q HA 0.717 5.057 4.340 0.000 0.000 0.281 157 Q C -1.615 174.493 176.000 0.179 0.000 1.067 157 Q CA -1.072 54.731 55.803 0.000 0.000 0.809 157 Q CB 2.350 31.162 28.738 0.123 0.000 1.418 157 Q HN 0.285 nan 8.270 nan 0.000 0.411 158 V N 0.899 120.949 119.914 0.227 0.000 2.924 158 V HA 0.431 4.551 4.120 0.000 0.000 0.300 158 V C -1.614 174.410 176.094 -0.117 0.000 1.227 158 V CA -0.677 61.702 62.300 0.130 0.000 0.954 158 V CB 2.258 34.093 31.823 0.021 0.000 1.055 158 V HN 0.846 nan 8.190 nan 0.000 0.429 159 K N 4.962 124.965 120.400 -0.661 0.000 2.234 159 K HA 0.723 5.043 4.320 0.000 0.000 0.282 159 K C -0.921 175.340 176.600 -0.565 0.000 1.039 159 K CA -0.332 55.190 56.287 -1.276 0.000 0.928 159 K CB 1.456 32.910 32.500 -1.743 0.000 1.039 159 K HN 0.809 nan 8.250 nan 0.000 0.470 160 V N 1.747 121.394 119.914 -0.446 0.000 2.638 160 V HA 0.560 4.680 4.120 0.000 0.000 0.306 160 V C -2.676 173.299 176.094 -0.198 0.000 1.052 160 V CA -2.554 59.600 62.300 -0.244 0.000 0.885 160 V CB 1.285 33.018 31.823 -0.151 0.000 0.999 160 V HN 0.751 nan 8.190 nan 0.000 0.424 161 P HA 0.361 nan 4.420 nan 0.000 0.276 161 P C -0.282 176.968 177.300 -0.084 0.000 1.230 161 P CA -0.112 62.929 63.100 -0.097 0.000 0.776 161 P CB 1.025 32.684 31.700 -0.067 0.000 0.888 162 I N 3.646 124.173 120.570 -0.071 0.000 2.638 162 I HA 0.267 4.437 4.170 0.000 0.000 0.286 162 I C 0.833 176.930 176.117 -0.033 0.000 1.088 162 I CA -0.129 61.132 61.300 -0.066 0.000 1.397 162 I CB 0.569 38.546 38.000 -0.038 0.000 1.414 162 I HN 0.369 nan 8.210 nan 0.000 0.566 163 M N 4.890 124.471 119.600 -0.031 0.000 2.204 163 M HA 0.230 4.710 4.480 0.000 0.000 0.293 163 M C -0.389 175.906 176.300 -0.008 0.000 0.994 163 M CA -0.766 54.528 55.300 -0.010 0.000 0.925 163 M CB 1.904 34.501 32.600 -0.006 0.000 1.577 163 M HN 0.641 nan 8.290 nan 0.000 0.439 164 E N 4.219 124.427 120.200 0.014 0.000 2.467 164 E HA -0.038 4.313 4.350 0.000 0.000 0.264 164 E C -0.130 176.465 176.600 -0.009 0.000 1.020 164 E CA 0.371 56.784 56.400 0.022 0.000 0.945 164 E CB 0.429 30.169 29.700 0.066 0.000 0.942 164 E HN 0.776 nan 8.360 nan 0.000 0.449 165 N N 1.666 120.325 118.700 -0.068 0.000 2.104 165 N HA -0.222 4.518 4.740 0.000 0.000 0.190 165 N C 1.257 176.676 175.510 -0.152 0.000 1.024 165 N CA 1.559 54.520 53.050 -0.150 0.000 0.853 165 N CB -0.264 38.084 38.487 -0.232 0.000 1.008 165 N HN 0.596 nan 8.380 nan 0.000 0.424 166 H N 0.688 119.759 119.070 0.002 0.000 2.357 166 H HA 0.018 4.574 4.556 0.000 0.000 0.301 166 H C 2.099 177.435 175.328 0.013 0.000 1.082 166 H CA 0.840 56.894 56.048 0.009 0.000 1.342 166 H CB 0.122 29.891 29.762 0.012 0.000 1.389 166 H HN 0.160 nan 8.280 nan 0.000 0.511 167 I N -0.172 120.477 120.570 0.132 0.000 2.286 167 I HA -0.287 3.883 4.170 0.000 0.000 0.248 167 I C 2.629 178.783 176.117 0.062 0.000 1.115 167 I CA 0.794 62.143 61.300 0.082 0.000 1.392 167 I CB -0.987 37.050 38.000 0.061 0.000 1.065 167 I HN 0.451 nan 8.210 nan 0.000 0.418 168 c N 1.068 119.689 118.600 0.035 0.000 2.489 168 c HA -0.192 4.378 4.570 0.000 0.000 0.279 168 c C 2.684 176.806 174.090 0.054 0.000 1.266 168 c CA 1.363 57.709 56.329 0.028 0.000 1.707 168 c CB -0.862 41.617 42.510 -0.051 0.000 2.059 168 c HN 0.533 nan 8.230 nan 0.000 0.481 169 D N 0.401 120.802 120.400 0.003 0.000 2.133 169 D HA -0.122 4.518 4.640 0.000 0.000 0.195 169 D C 2.176 178.540 176.300 0.106 0.000 0.997 169 D CA 1.991 56.007 54.000 0.027 0.000 0.840 169 D CB -0.171 40.633 40.800 0.005 0.000 0.947 169 D HN 0.542 nan 8.370 nan 0.000 0.452 170 A N 0.369 123.246 122.820 0.096 0.000 1.902 170 A HA -0.172 4.148 4.320 0.000 0.000 0.217 170 A C 2.096 179.738 177.584 0.097 0.000 1.181 170 A CA 1.365 53.456 52.037 0.091 0.000 0.623 170 A CB -0.393 18.652 19.000 0.075 0.000 0.818 170 A HN 0.093 nan 8.150 nan 0.000 0.443 171 K N -1.237 119.229 120.400 0.111 0.000 2.147 171 K HA -0.125 4.195 4.320 0.000 0.000 0.205 171 K C 1.684 178.349 176.600 0.109 0.000 1.049 171 K CA 1.220 57.566 56.287 0.098 0.000 0.936 171 K CB -0.513 32.051 32.500 0.106 0.000 0.722 171 K HN 0.628 nan 8.250 nan 0.000 0.446 172 Y N 1.336 121.633 120.300 -0.004 0.000 2.228 172 Y HA -0.083 4.467 4.550 0.000 0.000 0.267 172 Y C 0.829 176.742 175.900 0.022 0.000 1.072 172 Y CA -0.020 58.082 58.100 0.004 0.000 1.068 172 Y CB -0.469 37.994 38.460 0.005 0.000 1.015 172 Y HN -0.321 nan 8.280 nan 0.000 0.474 173 V N 2.397 122.335 119.914 0.041 0.000 4.178 173 V HA -0.301 3.819 4.120 0.000 0.000 0.505 173 V C 0.120 176.243 176.094 0.049 0.000 0.684 173 V CA 0.852 63.176 62.300 0.040 0.000 1.964 173 V CB -1.258 30.587 31.823 0.036 0.000 2.333 173 V HN 0.477 nan 8.190 nan 0.000 0.509 174 R N 5.209 125.735 120.500 0.044 0.000 2.441 174 R HA 0.646 4.986 4.340 0.000 0.000 0.284 174 R C 0.501 176.831 176.300 0.051 0.000 1.070 174 R CA -0.576 55.550 56.100 0.043 0.000 1.047 174 R CB 1.097 31.413 30.300 0.026 0.000 1.016 174 R HN 0.581 nan 8.270 nan 0.000 0.477 175 I N 1.853 122.462 120.570 0.065 0.000 2.899 175 I HA 0.017 4.187 4.170 0.000 0.000 0.257 175 I C 0.269 176.429 176.117 0.073 0.000 1.115 175 I CA -0.019 61.347 61.300 0.109 0.000 1.451 175 I CB 0.483 38.587 38.000 0.174 0.000 1.251 175 I HN 0.354 nan 8.210 nan 0.000 0.456 176 V N 4.685 124.568 119.914 -0.051 0.000 2.387 176 V HA 0.134 4.255 4.120 0.000 0.000 0.260 176 V C 0.528 176.581 176.094 -0.068 0.000 1.054 176 V CA -0.157 62.065 62.300 -0.129 0.000 0.967 176 V CB -0.189 31.495 31.823 -0.232 0.000 1.036 176 V HN 0.219 nan 8.190 nan 0.000 0.481 177 R N 3.054 123.538 120.500 -0.028 0.000 2.580 177 R HA 0.238 4.578 4.340 0.000 0.000 0.267 177 R C 0.503 176.737 176.300 -0.110 0.000 1.125 177 R CA -0.774 55.293 56.100 -0.055 0.000 1.188 177 R CB 0.630 30.906 30.300 -0.039 0.000 1.155 177 R HN 0.543 nan 8.270 nan 0.000 0.586 178 D N 0.966 121.291 120.400 -0.126 0.000 2.264 178 D HA -0.116 4.524 4.640 0.000 0.000 0.208 178 D C 0.780 176.927 176.300 -0.253 0.000 0.966 178 D CA 1.258 55.183 54.000 -0.125 0.000 0.864 178 D CB -0.051 40.738 40.800 -0.019 0.000 0.933 178 D HN 0.520 nan 8.370 nan 0.000 0.499 179 D N -0.589 119.500 120.400 -0.519 0.000 2.395 179 D HA 0.034 4.674 4.640 0.000 0.000 0.226 179 D C 0.498 176.650 176.300 -0.247 0.000 1.146 179 D CA -0.086 53.433 54.000 -0.801 0.000 0.830 179 D CB -0.060 39.889 40.800 -1.418 0.000 0.958 179 D HN 0.118 nan 8.370 nan 0.000 0.501 180 M N 0.114 119.633 119.600 -0.136 0.000 2.796 180 M HA 0.576 5.056 4.480 0.000 0.000 0.303 180 M C -1.105 175.167 176.300 -0.048 0.000 1.240 180 M CA -1.132 54.142 55.300 -0.042 0.000 0.831 180 M CB 3.235 35.822 32.600 -0.022 0.000 1.750 180 M HN -0.028 nan 8.290 nan 0.000 0.484 181 L N -0.260 120.946 121.223 -0.028 0.000 2.505 181 L HA 0.647 4.987 4.340 0.000 0.000 0.259 181 L C -1.959 174.896 176.870 -0.026 0.000 0.952 181 L CA -0.488 54.327 54.840 -0.043 0.000 0.840 181 L CB 1.988 44.012 42.059 -0.058 0.000 1.358 181 L HN 0.820 nan 8.230 nan 0.000 0.409 182 c N 3.333 121.896 118.600 -0.063 0.000 2.391 182 c HA 1.021 5.591 4.570 0.000 0.000 0.339 182 c C 0.233 174.289 174.090 -0.057 0.000 1.205 182 c CA -0.142 56.164 56.329 -0.038 0.000 1.937 182 c CB 0.896 43.363 42.510 -0.072 0.000 2.341 182 c HN 0.932 nan 8.230 nan 0.000 0.516 183 A N 1.759 124.584 122.820 0.007 0.000 2.604 183 A HA 0.937 5.257 4.320 0.000 0.000 0.295 183 A C -0.372 177.233 177.584 0.034 0.000 1.067 183 A CA 0.393 52.395 52.037 -0.058 0.000 0.683 183 A CB 0.943 19.768 19.000 -0.291 0.000 1.281 183 A HN 2.579 nan 8.150 nan 0.000 0.407 184 G N 0.791 109.580 108.800 -0.017 0.000 2.603 184 G HA2 0.438 4.398 3.960 0.000 0.000 0.686 184 G HA3 0.438 4.398 3.960 0.000 0.000 0.686 184 G C -0.845 174.051 174.900 -0.006 0.000 1.286 184 G CA 0.373 45.471 45.100 -0.004 0.000 0.871 184 G HN 2.591 nan 8.290 nan 0.000 0.568 185 N N -3.159 115.535 118.700 -0.010 0.000 3.522 185 N HA 0.576 5.316 4.740 0.000 0.000 0.328 185 N C 0.662 176.166 175.510 -0.009 0.000 1.623 185 N CA 0.366 53.410 53.050 -0.010 0.000 0.812 185 N CB 0.236 38.713 38.487 -0.017 0.000 2.008 185 N HN 0.573 nan 8.380 nan 0.000 0.601 186 T N -0.737 113.810 114.554 -0.011 0.000 3.215 186 T HA 0.182 4.532 4.350 0.000 0.000 0.254 186 T C 0.896 175.592 174.700 -0.007 0.000 1.149 186 T CA 0.808 62.901 62.100 -0.010 0.000 1.042 186 T CB -0.367 68.493 68.868 -0.012 0.000 0.966 186 T HN 0.417 nan 8.240 nan 0.000 0.534 187 R N -0.551 119.944 120.500 -0.009 0.000 2.612 187 R HA 0.304 4.645 4.340 0.000 0.000 0.260 187 R C -0.357 175.939 176.300 -0.008 0.000 0.943 187 R CA -0.116 55.980 56.100 -0.006 0.000 1.036 187 R CB 0.731 31.027 30.300 -0.007 0.000 1.520 187 R HN -0.034 nan 8.270 nan 0.000 0.563 188 R N 0.249 120.739 120.500 -0.016 0.000 2.538 188 R HA 0.384 4.724 4.340 0.000 0.000 0.292 188 R C -1.722 174.570 176.300 -0.012 0.000 1.008 188 R CA -0.556 55.530 56.100 -0.023 0.000 0.896 188 R CB 1.814 32.080 30.300 -0.056 0.000 1.187 188 R HN -0.030 nan 8.270 nan 0.000 0.440 189 D N -0.012 120.389 120.400 0.002 0.000 2.755 189 D HA 0.258 4.898 4.640 0.000 0.000 0.277 189 D C -1.058 175.258 176.300 0.027 0.000 1.261 189 D CA -0.273 53.739 54.000 0.021 0.000 0.759 189 D CB 1.506 42.313 40.800 0.013 0.000 1.279 189 D HN 0.387 nan 8.370 nan 0.000 0.420 190 S N -0.468 115.250 115.700 0.030 0.000 2.730 190 S HA 0.844 5.314 4.470 0.000 0.000 0.284 190 S C -0.113 174.489 174.600 0.003 0.000 1.153 190 S CA -0.540 57.669 58.200 0.014 0.000 0.995 190 S CB 1.747 64.941 63.200 -0.010 0.000 1.058 190 S HN 0.701 nan 8.310 nan 0.000 0.552 191 c N -0.063 118.550 118.600 0.022 0.000 3.320 191 c HA 0.518 5.088 4.570 0.000 0.000 0.335 191 c C -0.859 173.276 174.090 0.075 0.000 1.430 191 c CA -0.596 55.759 56.329 0.043 0.000 1.271 191 c CB 1.355 43.897 42.510 0.053 0.000 1.609 191 c HN 1.144 nan 8.230 nan 0.000 0.457 192 Q N 1.039 120.894 119.800 0.091 0.000 2.310 192 Q HA 0.355 4.695 4.340 0.000 0.000 0.315 192 Q C 1.051 177.144 176.000 0.155 0.000 1.081 192 Q CA 1.941 57.818 55.803 0.123 0.000 0.981 192 Q CB 0.150 28.957 28.738 0.114 0.000 1.184 192 Q HN 1.894 nan 8.270 nan 0.000 0.389 193 G N 3.559 112.471 108.800 0.186 0.000 2.279 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.223 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.223 193 G C 0.466 175.543 174.900 0.294 0.000 1.015 193 G CA 0.257 45.519 45.100 0.270 0.000 0.621 193 G HN 0.729 nan 8.290 nan 0.000 0.506 194 D N 1.123 121.630 120.400 0.178 0.000 2.305 194 D HA 0.207 4.847 4.640 0.000 0.000 0.206 194 D C 1.520 177.869 176.300 0.081 0.000 0.974 194 D CA 0.843 54.917 54.000 0.124 0.000 0.871 194 D CB -0.034 40.804 40.800 0.064 0.000 0.947 194 D HN 0.379 nan 8.370 nan 0.000 0.516 195 S N -0.489 115.263 115.700 0.086 0.000 2.593 195 S HA 0.187 4.657 4.470 0.000 0.000 0.303 195 S C 1.615 176.203 174.600 -0.019 0.000 1.267 195 S CA 1.025 59.267 58.200 0.070 0.000 1.047 195 S CB 0.581 63.877 63.200 0.161 0.000 0.777 195 S HN 0.505 nan 8.310 nan 0.000 0.498 196 G N 1.894 110.668 108.800 -0.044 0.000 2.304 196 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 196 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 196 G C 0.480 175.385 174.900 0.009 0.000 1.014 196 G CA 0.247 45.312 45.100 -0.059 0.000 0.619 196 G HN 1.186 nan 8.290 nan 0.000 0.525 197 G N 1.031 109.853 108.800 0.037 0.000 2.651 197 G HA2 0.590 4.550 3.960 0.000 0.000 0.260 197 G HA3 0.590 4.550 3.960 0.000 0.000 0.260 197 G C -1.960 172.986 174.900 0.077 0.000 1.216 197 G CA -0.109 45.028 45.100 0.062 0.000 0.913 197 G HN 0.434 nan 8.290 nan 0.000 0.535 198 P HA 0.371 nan 4.420 nan 0.000 0.287 198 P C -1.180 176.134 177.300 0.024 0.000 1.270 198 P CA -0.681 62.447 63.100 0.047 0.000 0.844 198 P CB 2.051 33.770 31.700 0.032 0.000 1.068 199 L N 3.890 125.099 121.223 -0.023 0.000 2.342 199 L HA 0.434 4.774 4.340 0.000 0.000 0.276 199 L C -0.830 175.974 176.870 -0.110 0.000 0.997 199 L CA -0.829 53.935 54.840 -0.126 0.000 0.838 199 L CB 1.132 42.947 42.059 -0.407 0.000 1.224 199 L HN 0.204 nan 8.230 nan 0.000 0.416 200 V N 1.741 121.668 119.914 0.022 0.000 2.513 200 V HA 0.736 4.856 4.120 0.000 0.000 0.299 200 V C -0.398 175.953 176.094 0.427 0.000 1.035 200 V CA -0.611 61.805 62.300 0.193 0.000 0.889 200 V CB 1.210 33.214 31.823 0.303 0.000 0.988 200 V HN 0.831 nan 8.190 nan 0.000 0.440 201 c N 4.122 122.955 118.600 0.388 0.000 2.369 201 c HA 0.557 5.127 4.570 0.000 0.000 0.322 201 c C 0.135 174.397 174.090 0.286 0.000 1.258 201 c CA -0.819 55.733 56.329 0.372 0.000 1.487 201 c CB 0.960 43.631 42.510 0.269 0.000 2.165 201 c HN 1.053 nan 8.230 nan 0.000 0.483 202 K N 2.178 122.528 120.400 -0.084 0.000 2.310 202 K HA 0.464 4.784 4.320 0.000 0.000 0.290 202 K C -0.830 175.639 176.600 -0.218 0.000 1.077 202 K CA 0.026 55.982 56.287 -0.551 0.000 0.922 202 K CB 0.534 32.268 32.500 -1.278 0.000 1.057 202 K HN 0.610 nan 8.250 nan 0.000 0.479 203 V N 6.654 126.496 119.914 -0.121 0.000 2.380 203 V HA 0.246 4.366 4.120 0.000 0.000 0.286 203 V C -0.683 175.361 176.094 -0.084 0.000 1.015 203 V CA -0.405 61.849 62.300 -0.077 0.000 0.834 203 V CB 0.324 32.119 31.823 -0.047 0.000 1.009 203 V HN 1.135 nan 8.190 nan 0.000 0.428 204 N N 4.893 123.539 118.700 -0.090 0.000 2.780 204 N HA -0.188 4.552 4.740 0.000 0.000 0.247 204 N C 1.031 176.497 175.510 -0.073 0.000 1.076 204 N CA 0.591 53.599 53.050 -0.070 0.000 0.688 204 N CB -1.024 37.433 38.487 -0.051 0.000 0.957 204 N HN 1.531 nan 8.380 nan 0.000 0.551 205 G N -1.472 107.259 108.800 -0.115 0.000 2.304 205 G HA2 -0.349 3.611 3.960 0.000 0.000 0.252 205 G HA3 -0.349 3.611 3.960 0.000 0.000 0.252 205 G C 0.190 175.034 174.900 -0.093 0.000 1.014 205 G CA 0.921 45.959 45.100 -0.104 0.000 0.619 205 G HN 0.418 nan 8.290 nan 0.000 0.525 206 T N 0.845 115.360 114.554 -0.066 0.000 2.767 206 T HA 0.465 4.815 4.350 0.000 0.000 0.284 206 T C -0.283 174.443 174.700 0.043 0.000 0.973 206 T CA -0.311 61.806 62.100 0.028 0.000 0.996 206 T CB 0.923 69.822 68.868 0.052 0.000 0.927 206 T HN 0.299 nan 8.240 nan 0.000 0.456 207 W N 3.919 125.285 121.300 0.111 0.000 2.356 207 W HA 0.415 5.075 4.660 0.000 0.000 0.311 207 W C -0.273 176.253 176.519 0.011 0.000 1.328 207 W CA -0.756 56.655 57.345 0.111 0.000 1.251 207 W CB 0.493 30.071 29.460 0.197 0.000 1.280 207 W HN 0.172 nan 8.180 nan 0.000 0.524 208 L N 3.352 124.750 121.223 0.293 0.000 2.346 208 L HA 0.301 4.641 4.340 0.000 0.000 0.274 208 L C 0.047 176.983 176.870 0.110 0.000 1.007 208 L CA -1.103 53.849 54.840 0.188 0.000 0.818 208 L CB 1.816 44.042 42.059 0.279 0.000 1.284 208 L HN 0.408 nan 8.230 nan 0.000 0.424 209 Q N 1.288 121.080 119.800 -0.013 0.000 2.344 209 Q HA 0.271 4.611 4.340 0.000 0.000 0.253 209 Q C 0.541 176.480 176.000 -0.101 0.000 1.050 209 Q CA -0.143 55.605 55.803 -0.091 0.000 0.912 209 Q CB 1.338 30.000 28.738 -0.126 0.000 1.258 209 Q HN 0.825 nan 8.270 nan 0.000 0.443 210 A N 3.395 126.026 122.820 -0.315 0.000 1.970 210 A HA 0.259 4.580 4.320 0.000 0.000 0.216 210 A C 0.793 178.194 177.584 -0.305 0.000 1.170 210 A CA 1.174 52.835 52.037 -0.626 0.000 0.645 210 A CB 0.226 18.439 19.000 -1.313 0.000 0.816 210 A HN 0.738 nan 8.150 nan 0.000 0.447 211 G N -2.458 106.218 108.800 -0.207 0.000 2.687 211 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 211 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 211 G C -1.676 173.284 174.900 0.099 0.000 1.420 211 G CA -0.238 44.843 45.100 -0.031 0.000 0.796 211 G HN 0.309 nan 8.290 nan 0.000 0.485 212 V N 0.579 120.604 119.914 0.185 0.000 2.417 212 V HA 0.372 4.492 4.120 0.000 0.000 0.291 212 V C 0.400 176.598 176.094 0.173 0.000 1.024 212 V CA -0.725 61.669 62.300 0.156 0.000 0.861 212 V CB 1.532 33.401 31.823 0.077 0.000 0.985 212 V HN 0.610 nan 8.190 nan 0.000 0.436 213 V N 4.244 124.224 119.914 0.109 0.000 2.509 213 V HA 0.048 4.168 4.120 0.000 0.000 0.297 213 V C 1.153 177.194 176.094 -0.088 0.000 1.014 213 V CA 1.412 63.604 62.300 -0.180 0.000 1.127 213 V CB 0.700 32.476 31.823 -0.079 0.000 0.925 213 V HN 1.102 nan 8.190 nan 0.000 0.480 214 S N 5.033 120.643 115.700 -0.151 0.000 3.148 214 S HA 0.314 4.785 4.470 0.000 0.000 0.246 214 S C 0.029 174.779 174.600 0.251 0.000 1.041 214 S CA 0.215 58.505 58.200 0.150 0.000 0.813 214 S CB 0.537 63.880 63.200 0.239 0.000 0.813 214 S HN 0.920 nan 8.310 nan 0.000 0.546 215 W N -0.180 121.026 121.300 -0.157 0.000 2.760 215 W HA 0.549 5.209 4.660 0.000 0.000 0.430 215 W C -0.516 175.952 176.519 -0.084 0.000 1.072 215 W CA -0.310 56.960 57.345 -0.125 0.000 1.181 215 W CB 0.175 29.561 29.460 -0.123 0.000 1.466 215 W HN 0.690 nan 8.180 nan 0.000 0.597 216 G N 0.301 109.214 108.800 0.189 0.000 2.324 216 G HA2 0.338 4.298 3.960 0.000 0.000 0.293 216 G HA3 0.338 4.298 3.960 0.000 0.000 0.293 216 G C -1.952 173.116 174.900 0.281 0.000 1.297 216 G CA -0.896 44.187 45.100 -0.029 0.000 0.853 216 G HN 0.588 nan 8.290 nan 0.000 0.535 220 c N 1.098 119.708 118.600 0.017 0.000 3.114 220 c HA 0.772 5.342 4.570 0.000 0.000 0.215 220 c C -0.379 173.715 174.090 0.006 0.000 1.759 220 c CA -0.578 55.759 56.329 0.013 0.000 1.455 220 c CB -1.170 41.354 42.510 0.024 0.000 2.528 220 c HN 0.563 nan 8.230 nan 0.000 0.511 221 Q N 0.128 119.914 119.800 -0.024 0.000 2.852 221 Q HA 0.172 4.512 4.340 0.000 0.000 0.250 221 Q C -3.118 172.850 176.000 -0.053 0.000 0.988 221 Q CA -0.875 54.905 55.803 -0.038 0.000 0.905 221 Q CB 0.777 29.484 28.738 -0.053 0.000 1.896 221 Q HN 0.003 nan 8.270 nan 0.000 0.464 222 P HA 0.028 nan 4.420 nan 0.000 0.264 222 P C -0.344 176.909 177.300 -0.078 0.000 1.183 222 P CA 0.733 63.804 63.100 -0.048 0.000 0.763 222 P CB 0.113 31.789 31.700 -0.039 0.000 0.807 223 N N 0.651 119.312 118.700 -0.065 0.000 2.693 223 N HA -0.218 4.522 4.740 0.000 0.000 0.249 223 N C -0.507 174.904 175.510 -0.165 0.000 1.119 223 N CA 0.401 53.403 53.050 -0.081 0.000 0.717 223 N CB -0.737 37.701 38.487 -0.080 0.000 1.071 223 N HN 0.394 nan 8.380 nan 0.000 0.555 224 R N -0.864 119.545 120.500 -0.150 0.000 2.718 224 R HA 0.276 4.617 4.340 0.000 0.000 0.266 224 R C -2.827 173.488 176.300 0.024 0.000 1.776 224 R CA -1.240 54.717 56.100 -0.239 0.000 1.567 224 R CB 0.946 31.015 30.300 -0.385 0.000 1.336 224 R HN 0.077 nan 8.270 nan 0.000 0.619 225 P HA 0.086 nan 4.420 nan 0.000 0.272 225 P C 0.622 177.956 177.300 0.056 0.000 1.230 225 P CA -0.138 63.014 63.100 0.088 0.000 0.788 225 P CB 0.693 32.433 31.700 0.068 0.000 0.949 226 G N 0.991 109.803 108.800 0.019 0.000 2.491 226 G HA2 0.350 4.310 3.960 0.000 0.000 0.238 226 G HA3 0.350 4.310 3.960 0.000 0.000 0.238 226 G C -0.492 174.329 174.900 -0.131 0.000 1.277 226 G CA -0.340 44.715 45.100 -0.075 0.000 0.851 226 G HN 0.396 nan 8.290 nan 0.000 0.573 227 I N 1.093 121.397 120.570 -0.444 0.000 2.433 227 I HA 0.367 4.538 4.170 0.000 0.000 0.292 227 I C -0.956 174.918 176.117 -0.406 0.000 1.001 227 I CA -0.669 60.345 61.300 -0.476 0.000 1.119 227 I CB 1.748 39.077 38.000 -1.119 0.000 1.289 227 I HN 0.351 nan 8.210 nan 0.000 0.438 228 Y N 2.514 122.705 120.300 -0.182 0.000 2.562 228 Y HA 0.411 4.962 4.550 0.000 0.000 0.343 228 Y C 0.391 176.274 175.900 -0.030 0.000 1.025 228 Y CA -1.274 56.780 58.100 -0.075 0.000 1.082 228 Y CB 1.611 40.020 38.460 -0.085 0.000 1.264 228 Y HN 0.341 nan 8.280 nan 0.000 0.478 229 T N 2.544 117.202 114.554 0.174 0.000 2.814 229 T HA 0.175 4.525 4.350 0.000 0.000 0.297 229 T C 0.214 174.997 174.700 0.138 0.000 0.956 229 T CA -0.563 61.621 62.100 0.141 0.000 1.123 229 T CB 0.021 68.954 68.868 0.109 0.000 0.902 229 T HN 0.388 nan 8.240 nan 0.000 0.528 230 R N 3.736 124.301 120.500 0.107 0.000 2.402 230 R HA 0.121 4.461 4.340 0.000 0.000 0.331 230 R C 1.091 177.494 176.300 0.172 0.000 1.040 230 R CA -0.236 55.920 56.100 0.093 0.000 0.980 230 R CB -0.055 30.278 30.300 0.055 0.000 0.967 230 R HN 0.529 nan 8.270 nan 0.000 0.440 231 V N 3.478 123.477 119.914 0.141 0.000 2.255 231 V HA -0.329 3.791 4.120 0.000 0.000 0.247 231 V C 2.488 178.700 176.094 0.197 0.000 1.051 231 V CA 2.498 64.906 62.300 0.179 0.000 1.018 231 V CB -0.764 31.131 31.823 0.119 0.000 0.641 231 V HN 1.005 nan 8.190 nan 0.000 0.445 232 T N -1.775 112.888 114.554 0.182 0.000 2.721 232 T HA -0.379 3.971 4.350 0.000 0.000 0.268 232 T C 1.815 176.579 174.700 0.106 0.000 1.038 232 T CA 2.322 64.516 62.100 0.155 0.000 1.145 232 T CB -0.792 68.175 68.868 0.165 0.000 0.858 232 T HN 0.516 nan 8.240 nan 0.000 0.459 233 Y N 1.158 121.419 120.300 -0.065 0.000 2.403 233 Y HA 0.014 4.565 4.550 0.000 0.000 0.291 233 Y C 1.047 176.679 175.900 -0.447 0.000 1.143 233 Y CA 0.638 58.571 58.100 -0.278 0.000 1.257 233 Y CB -0.121 38.092 38.460 -0.412 0.000 0.984 233 Y HN 0.318 nan 8.280 nan 0.000 0.550 234 Y N -1.249 119.194 120.300 0.238 0.000 2.636 234 Y HA 0.185 4.735 4.550 0.000 0.000 0.260 234 Y C 1.457 177.484 175.900 0.212 0.000 1.177 234 Y CA -0.516 57.715 58.100 0.219 0.000 1.209 234 Y CB -0.224 38.337 38.460 0.169 0.000 1.166 234 Y HN 0.018 nan 8.280 nan 0.000 0.531 235 L N -0.295 121.041 121.223 0.189 0.000 2.012 235 L HA -0.265 4.075 4.340 0.000 0.000 0.210 235 L C 1.684 178.584 176.870 0.049 0.000 1.073 235 L CA 1.572 56.443 54.840 0.052 0.000 0.748 235 L CB -0.160 41.952 42.059 0.089 0.000 0.891 235 L HN 0.211 nan 8.230 nan 0.000 0.431 236 D N -1.041 119.452 120.400 0.155 0.000 2.104 236 D HA -0.257 4.383 4.640 0.000 0.000 0.194 236 D C 1.638 178.065 176.300 0.212 0.000 0.994 236 D CA 1.242 55.346 54.000 0.175 0.000 0.830 236 D CB -0.396 40.481 40.800 0.130 0.000 0.959 236 D HN 0.441 nan 8.370 nan 0.000 0.452 237 W N 1.610 122.987 121.300 0.128 0.000 2.338 237 W HA -0.145 4.515 4.660 0.000 0.000 0.304 237 W C 2.078 178.702 176.519 0.175 0.000 1.212 237 W CA 1.294 58.745 57.345 0.175 0.000 1.264 237 W CB -0.350 29.321 29.460 0.352 0.000 1.142 237 W HN -0.114 nan 8.180 nan 0.000 0.512 238 I N -0.411 120.284 120.570 0.208 0.000 2.142 238 I HA -0.361 3.809 4.170 0.000 0.000 0.240 238 I C 2.037 177.996 176.117 -0.263 0.000 1.078 238 I CA 1.965 63.190 61.300 -0.125 0.000 1.343 238 I CB -1.016 36.931 38.000 -0.088 0.000 1.046 238 I HN 0.020 nan 8.210 nan 0.000 0.405 239 H N -1.623 117.413 119.070 -0.057 0.000 2.561 239 H HA -0.173 4.383 4.556 0.000 0.000 0.278 239 H C 1.906 177.111 175.328 -0.204 0.000 1.014 239 H CA 0.573 56.548 56.048 -0.122 0.000 1.211 239 H CB -0.126 29.609 29.762 -0.045 0.000 1.365 239 H HN 0.385 nan 8.280 nan 0.000 0.594 240 H N -0.825 118.068 119.070 -0.294 0.000 2.502 240 H HA -0.088 4.468 4.556 0.000 0.000 0.283 240 H C 0.887 175.765 175.328 -0.749 0.000 1.015 240 H CA 1.254 57.002 56.048 -0.500 0.000 1.298 240 H CB 0.247 29.623 29.762 -0.643 0.000 1.411 240 H HN 0.347 nan 8.280 nan 0.000 0.556 241 Y N -1.463 118.557 120.300 -0.466 0.000 2.539 241 Y HA 0.241 4.791 4.550 0.000 0.000 0.284 241 Y C 0.603 175.992 175.900 -0.851 0.000 1.134 241 Y CA 0.040 57.739 58.100 -0.667 0.000 1.251 241 Y CB 0.621 38.539 38.460 -0.903 0.000 1.260 241 Y HN -0.112 nan 8.280 nan 0.000 0.528 242 V N 3.728 123.232 119.914 -0.683 0.000 2.364 242 V HA 0.268 4.388 4.120 0.000 0.000 0.272 242 V C -2.202 173.723 176.094 -0.282 0.000 1.036 242 V CA -2.248 59.615 62.300 -0.729 0.000 0.880 242 V CB 0.713 32.157 31.823 -0.632 0.000 0.991 242 V HN -0.019 nan 8.190 nan 0.000 0.460 243 P HA 0.461 nan 4.420 nan 0.000 0.266 243 P C -0.094 177.241 177.300 0.059 0.000 1.193 243 P CA 0.463 63.532 63.100 -0.053 0.000 0.770 243 P CB 0.368 32.091 31.700 0.038 0.000 0.836 244 K N 0.000 120.402 120.400 0.003 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 nan 56.287 nan 0.000 0.838 244 K CB 0.000 nan 32.500 nan 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543