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 3efp_1_B DATA FIRST_RESID -3 DATA SEQUENCE RWGSMTHFSQ QDNFSVAARV LGALFYYAPE SAEAAPLVAV LTSDGWETQW DATA SEQUENCE PLPEASLAPL VTAFQTQCEE THAQAWQRLF VGPWALPSPP WGSVWLDRES DATA SEQUENCE VLFGDSTLAL RQWMREKGIQ FEMKQNEPED HFGSLLLMAA WLAENGRQTE DATA SEQUENCE CEELLAWHLF PWSTRFLDVF IEKAEHPFYR ALGELARLTL AQWQSQLLIP DATA SEQUENCE VAVKPLFR 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.324 176.300 0.040 0.000 0.893 -3 R CA 0.000 56.118 56.100 0.029 0.000 0.921 -3 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 -2 W N 4.607 125.909 121.300 0.004 0.000 2.137 -2 W HA 0.448 5.109 4.660 0.001 0.000 0.344 -2 W C 0.408 176.930 176.519 0.004 0.000 1.286 -2 W CA 0.560 57.908 57.345 0.006 0.000 1.240 -2 W CB 0.424 29.888 29.460 0.006 0.000 1.141 -2 W HN 0.999 nan 8.180 nan 0.000 0.579 -1 G N 1.504 110.336 108.800 0.053 0.000 2.184 -1 G HA2 -0.349 3.611 3.960 0.001 0.000 0.264 -1 G HA3 -0.349 3.611 3.960 0.001 0.000 0.264 -1 G C 0.560 175.320 174.900 -0.234 0.000 0.975 -1 G CA 0.571 45.508 45.100 -0.272 0.000 0.642 -1 G HN 1.149 nan 8.290 nan 0.000 0.536 0 S N -0.488 115.123 115.700 -0.148 0.000 2.622 0 S HA 0.516 4.986 4.470 0.001 0.000 0.236 0 S C 0.877 175.458 174.600 -0.032 0.000 0.956 0 S CA 0.419 58.561 58.200 -0.097 0.000 0.971 0 S CB -0.247 62.896 63.200 -0.094 0.000 0.782 0 S HN 1.099 nan 8.310 nan 0.000 0.468 1 M N 0.891 120.494 119.600 0.004 0.000 2.185 1 M HA 0.497 4.977 4.480 0.001 0.000 0.357 1 M C -0.759 175.554 176.300 0.022 0.000 1.260 1 M CA 0.011 55.330 55.300 0.032 0.000 1.124 1 M CB 0.612 33.256 32.600 0.072 0.000 1.600 1 M HN -0.121 nan 8.290 nan 0.000 0.467 2 T N 2.089 116.653 114.554 0.017 0.000 2.837 2 T HA 0.230 4.580 4.350 0.001 0.000 0.285 2 T C -0.533 174.179 174.700 0.019 0.000 0.984 2 T CA -0.270 61.835 62.100 0.008 0.000 1.049 2 T CB 0.333 69.198 68.868 -0.005 0.000 0.947 2 T HN 0.745 nan 8.240 nan 0.000 0.472 3 H N 2.201 121.206 119.070 -0.109 0.000 2.897 3 H HA 0.127 4.684 4.556 0.001 0.000 0.347 3 H C 1.096 176.285 175.328 -0.232 0.000 1.068 3 H CA -0.465 55.468 56.048 -0.193 0.000 1.426 3 H CB 0.249 29.814 29.762 -0.329 0.000 1.410 3 H HN 0.655 nan 8.280 nan 0.000 0.597 4 F N 1.837 121.401 119.950 -0.643 0.000 2.250 4 F HA -0.148 4.380 4.527 0.001 0.000 0.301 4 F C 2.130 177.671 175.800 -0.433 0.000 1.077 4 F CA 0.845 58.599 58.000 -0.411 0.000 1.348 4 F CB -1.085 37.705 39.000 -0.351 0.000 1.040 4 F HN 0.443 nan 8.300 nan 0.000 0.509 5 S N -0.934 114.072 115.700 -1.156 0.000 2.474 5 S HA -0.108 4.363 4.470 0.001 0.000 0.235 5 S C 1.476 175.818 174.600 -0.430 0.000 0.997 5 S CA 0.615 58.126 58.200 -1.148 0.000 0.949 5 S CB -0.479 62.024 63.200 -1.162 0.000 0.766 5 S HN 0.558 nan 8.310 nan 0.000 0.517 6 Q N 1.189 120.843 119.800 -0.243 0.000 2.198 6 Q HA 0.320 4.661 4.340 0.001 0.000 0.209 6 Q C 0.477 176.448 176.000 -0.048 0.000 0.848 6 Q CA 0.026 55.757 55.803 -0.120 0.000 0.974 6 Q CB 0.347 29.021 28.738 -0.107 0.000 1.115 6 Q HN 0.982 nan 8.270 nan 0.000 0.494 7 Q N -1.908 117.886 119.800 -0.012 0.000 2.814 7 Q HA 0.338 4.679 4.340 0.001 0.000 0.322 7 Q C -1.163 174.896 176.000 0.099 0.000 0.888 7 Q CA -0.730 55.094 55.803 0.035 0.000 0.768 7 Q CB 0.715 29.470 28.738 0.029 0.000 1.443 7 Q HN -0.197 nan 8.270 nan 0.000 0.497 8 D N 0.465 120.919 120.400 0.090 0.000 2.751 8 D HA -0.182 4.459 4.640 0.001 0.000 0.233 8 D C -0.641 175.725 176.300 0.111 0.000 1.149 8 D CA 1.513 55.580 54.000 0.111 0.000 0.682 8 D CB -1.344 39.556 40.800 0.166 0.000 1.068 8 D HN 0.767 nan 8.370 nan 0.000 0.429 9 N N -2.037 116.704 118.700 0.069 0.000 2.708 9 N HA -0.282 4.459 4.740 0.001 0.000 0.249 9 N C 0.885 176.420 175.510 0.042 0.000 1.097 9 N CA 0.946 54.007 53.050 0.019 0.000 0.710 9 N CB -1.528 36.924 38.487 -0.059 0.000 1.032 9 N HN 0.514 nan 8.380 nan 0.000 0.551 10 F N 1.364 121.310 119.950 -0.008 0.000 2.043 10 F HA -0.289 4.239 4.527 0.001 0.000 0.297 10 F C 2.459 178.209 175.800 -0.085 0.000 1.121 10 F CA 2.482 60.455 58.000 -0.044 0.000 1.199 10 F CB -0.600 38.271 39.000 -0.215 0.000 0.968 10 F HN 0.284 nan 8.300 nan 0.000 0.478 11 S N -0.268 115.458 115.700 0.044 0.000 2.382 11 S HA -0.156 4.314 4.470 0.001 0.000 0.228 11 S C 2.020 176.561 174.600 -0.099 0.000 1.027 11 S CA 1.349 59.520 58.200 -0.048 0.000 0.991 11 S CB -1.252 61.982 63.200 0.056 0.000 0.823 11 S HN 0.246 nan 8.310 nan 0.000 0.469 12 V N 2.645 122.511 119.914 -0.079 0.000 2.287 12 V HA -0.159 3.962 4.120 0.001 0.000 0.248 12 V C 3.191 179.188 176.094 -0.163 0.000 1.053 12 V CA 1.900 64.148 62.300 -0.086 0.000 1.027 12 V CB -1.517 30.260 31.823 -0.076 0.000 0.646 12 V HN 0.700 nan 8.190 nan 0.000 0.447 13 A N -0.320 122.312 122.820 -0.313 0.000 1.898 13 A HA -0.038 4.283 4.320 0.001 0.000 0.216 13 A C 2.406 179.958 177.584 -0.052 0.000 1.181 13 A CA 1.889 53.617 52.037 -0.515 0.000 0.620 13 A CB -0.760 17.816 19.000 -0.707 0.000 0.819 13 A HN 0.569 nan 8.150 nan 0.000 0.442 14 A N -0.094 122.684 122.820 -0.071 0.000 1.933 14 A HA -0.163 4.158 4.320 0.001 0.000 0.218 14 A C 2.230 179.836 177.584 0.038 0.000 1.175 14 A CA 1.589 53.615 52.037 -0.019 0.000 0.628 14 A CB -0.436 18.289 19.000 -0.459 0.000 0.814 14 A HN 0.548 nan 8.150 nan 0.000 0.444 15 R N -0.811 119.701 120.500 0.019 0.000 2.081 15 R HA -0.061 4.280 4.340 0.001 0.000 0.235 15 R C 2.030 178.428 176.300 0.165 0.000 1.131 15 R CA 1.401 57.554 56.100 0.088 0.000 0.960 15 R CB -0.505 29.837 30.300 0.070 0.000 0.856 15 R HN 0.384 nan 8.270 nan 0.000 0.436 16 V N 1.393 121.424 119.914 0.196 0.000 2.307 16 V HA -0.224 3.897 4.120 0.001 0.000 0.245 16 V C 2.286 178.589 176.094 0.347 0.000 1.045 16 V CA 1.671 64.140 62.300 0.281 0.000 1.024 16 V CB -0.421 31.652 31.823 0.417 0.000 0.651 16 V HN 0.266 nan 8.190 nan 0.000 0.449 17 L N 0.303 121.787 121.223 0.435 0.000 2.017 17 L HA -0.105 4.236 4.340 0.001 0.000 0.208 17 L C 2.705 179.880 176.870 0.509 0.000 1.073 17 L CA 1.903 57.044 54.840 0.503 0.000 0.745 17 L CB -1.341 41.001 42.059 0.471 0.000 0.894 17 L HN 0.476 nan 8.230 nan 0.000 0.432 18 G N -0.313 108.674 108.800 0.312 0.000 2.446 18 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 18 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 18 G C 1.750 176.864 174.900 0.357 0.000 1.168 18 G CA 0.939 46.194 45.100 0.257 0.000 0.771 18 G HN 0.484 nan 8.290 nan 0.000 0.551 19 A N 0.252 123.281 122.820 0.350 0.000 1.930 19 A HA 0.172 4.493 4.320 0.001 0.000 0.217 19 A C 2.398 180.235 177.584 0.421 0.000 1.175 19 A CA 1.132 53.447 52.037 0.463 0.000 0.627 19 A CB -0.320 18.905 19.000 0.377 0.000 0.815 19 A HN 0.359 nan 8.150 nan 0.000 0.443 20 L N -2.326 119.108 121.223 0.352 0.000 2.313 20 L HA -0.015 4.326 4.340 0.001 0.000 0.214 20 L C 1.934 178.976 176.870 0.287 0.000 1.119 20 L CA 0.657 55.663 54.840 0.277 0.000 0.809 20 L CB -0.236 41.969 42.059 0.244 0.000 0.933 20 L HN 0.394 nan 8.230 nan 0.000 0.449 21 F N -2.461 117.695 119.950 0.344 0.000 2.698 21 F HA -0.075 4.453 4.527 0.002 0.000 0.295 21 F C 2.062 177.995 175.800 0.221 0.000 1.124 21 F CA 0.566 58.707 58.000 0.235 0.000 1.426 21 F CB 0.047 39.259 39.000 0.354 0.000 1.120 21 F HN -0.033 nan 8.300 nan 0.000 0.583 22 Y N -1.431 119.015 120.300 0.244 0.000 2.441 22 Y HA 0.149 4.700 4.550 0.001 0.000 0.288 22 Y C -0.214 175.558 175.900 -0.212 0.000 1.118 22 Y CA 0.226 58.279 58.100 -0.077 0.000 1.215 22 Y CB 0.166 38.387 38.460 -0.399 0.000 1.118 22 Y HN -0.177 nan 8.280 nan 0.000 0.547 23 Y N 0.396 120.659 120.300 -0.061 0.000 2.409 23 Y HA 0.614 5.165 4.550 0.001 0.000 0.339 23 Y C 0.377 175.603 175.900 -1.124 0.000 1.033 23 Y CA -1.503 56.378 58.100 -0.364 0.000 1.094 23 Y CB 0.938 39.328 38.460 -0.116 0.000 1.210 23 Y HN 0.012 nan 8.280 nan 0.000 0.456 24 A N 4.622 126.807 122.820 -1.058 0.000 2.520 24 A HA 0.151 4.472 4.320 0.001 0.000 0.235 24 A C -1.500 175.690 177.584 -0.656 0.000 1.065 24 A CA -0.963 50.215 52.037 -1.432 0.000 0.764 24 A CB -0.169 18.408 19.000 -0.705 0.000 1.002 24 A HN 0.645 nan 8.150 nan 0.000 0.502 25 P HA -0.132 nan 4.420 nan 0.000 0.220 25 P C 0.612 177.796 177.300 -0.194 0.000 1.148 25 P CA 1.361 64.311 63.100 -0.249 0.000 0.803 25 P CB 0.163 31.772 31.700 -0.151 0.000 0.782 26 E N 0.032 120.142 120.200 -0.150 0.000 2.479 26 E HA 0.041 4.392 4.350 0.001 0.000 0.193 26 E C 0.876 177.415 176.600 -0.102 0.000 1.049 26 E CA -0.124 56.217 56.400 -0.098 0.000 0.870 26 E CB 0.054 29.724 29.700 -0.049 0.000 0.944 26 E HN 0.309 nan 8.360 nan 0.000 0.492 27 S N 0.151 115.770 115.700 -0.136 0.000 2.589 27 S HA 0.242 4.713 4.470 0.001 0.000 0.265 27 S C 1.362 175.879 174.600 -0.138 0.000 1.342 27 S CA -0.088 58.038 58.200 -0.123 0.000 1.005 27 S CB 1.598 64.724 63.200 -0.124 0.000 0.909 27 S HN 0.120 nan 8.310 nan 0.000 0.555 28 A N 0.899 123.637 122.820 -0.136 0.000 1.972 28 A HA -0.030 4.291 4.320 0.001 0.000 0.219 28 A C 2.004 179.478 177.584 -0.183 0.000 1.169 28 A CA 1.653 53.611 52.037 -0.132 0.000 0.635 28 A CB -1.043 17.892 19.000 -0.108 0.000 0.810 28 A HN 0.899 nan 8.150 nan 0.000 0.446 29 E N -0.198 119.818 120.200 -0.307 0.000 2.072 29 E HA 0.064 4.415 4.350 0.001 0.000 0.190 29 E C 2.092 178.547 176.600 -0.242 0.000 0.982 29 E CA 1.439 57.596 56.400 -0.405 0.000 0.803 29 E CB -0.286 28.797 29.700 -1.029 0.000 0.755 29 E HN 0.571 nan 8.360 nan 0.000 0.453 30 A N 0.293 122.991 122.820 -0.203 0.000 2.063 30 A HA 0.378 4.699 4.320 0.001 0.000 0.211 30 A C 2.195 179.703 177.584 -0.126 0.000 1.177 30 A CA 0.776 52.745 52.037 -0.112 0.000 0.759 30 A CB -0.293 18.648 19.000 -0.098 0.000 0.857 30 A HN 0.227 nan 8.150 nan 0.000 0.468 31 A N 1.201 123.938 122.820 -0.137 0.000 1.892 31 A HA -0.076 4.245 4.320 0.001 0.000 0.218 31 A C 0.146 177.665 177.584 -0.107 0.000 1.188 31 A CA 2.057 54.017 52.037 -0.129 0.000 0.631 31 A CB -1.714 17.224 19.000 -0.103 0.000 0.822 31 A HN 0.429 nan 8.150 nan 0.000 0.447 32 P HA -0.123 nan 4.420 nan 0.000 0.218 32 P C 1.319 178.584 177.300 -0.058 0.000 1.148 32 P CA 0.892 63.957 63.100 -0.059 0.000 0.822 32 P CB -0.132 31.542 31.700 -0.044 0.000 0.784 33 L N -1.755 119.430 121.223 -0.064 0.000 2.095 33 L HA -0.079 4.262 4.340 0.001 0.000 0.204 33 L C 2.334 179.134 176.870 -0.117 0.000 1.080 33 L CA 0.958 55.762 54.840 -0.059 0.000 0.759 33 L CB -1.272 40.782 42.059 -0.009 0.000 0.914 33 L HN -0.168 nan 8.230 nan 0.000 0.439 34 V N 0.766 120.590 119.914 -0.150 0.000 2.332 34 V HA -0.318 3.803 4.120 0.001 0.000 0.248 34 V C 2.884 178.853 176.094 -0.208 0.000 1.055 34 V CA 1.942 64.082 62.300 -0.266 0.000 1.038 34 V CB -1.013 30.500 31.823 -0.517 0.000 0.651 34 V HN 0.480 nan 8.190 nan 0.000 0.450 35 A N 0.645 123.379 122.820 -0.144 0.000 1.877 35 A HA -0.169 4.151 4.320 0.001 0.000 0.216 35 A C 2.413 179.963 177.584 -0.056 0.000 1.186 35 A CA 2.407 54.396 52.037 -0.079 0.000 0.620 35 A CB -0.823 18.147 19.000 -0.050 0.000 0.822 35 A HN 0.652 nan 8.150 nan 0.000 0.443 36 V N -2.106 117.770 119.914 -0.065 0.000 2.427 36 V HA -0.125 3.996 4.120 0.001 0.000 0.248 36 V C 2.145 178.169 176.094 -0.117 0.000 1.051 36 V CA 1.878 64.164 62.300 -0.023 0.000 1.048 36 V CB -0.937 30.902 31.823 0.028 0.000 0.666 36 V HN 0.431 nan 8.190 nan 0.000 0.456 37 L N 1.428 122.410 121.223 -0.402 0.000 2.492 37 L HA 0.050 4.391 4.340 0.001 0.000 0.223 37 L C 2.220 178.780 176.870 -0.518 0.000 1.132 37 L CA 1.334 55.571 54.840 -1.005 0.000 0.850 37 L CB -0.536 40.593 42.059 -1.550 0.000 0.966 37 L HN 0.633 nan 8.230 nan 0.000 0.454 38 T N -5.291 109.188 114.554 -0.125 0.000 3.134 38 T HA 0.230 4.581 4.350 0.001 0.000 0.260 38 T C 0.520 175.292 174.700 0.121 0.000 1.027 38 T CA -0.286 61.861 62.100 0.079 0.000 0.913 38 T CB 0.297 69.231 68.868 0.110 0.000 1.046 38 T HN -0.025 nan 8.240 nan 0.000 0.553 39 S N 1.570 117.354 115.700 0.141 0.000 2.513 39 S HA 0.501 4.972 4.470 0.001 0.000 0.299 39 S C -0.864 173.883 174.600 0.245 0.000 1.087 39 S CA -0.804 57.491 58.200 0.159 0.000 1.012 39 S CB 1.411 64.678 63.200 0.112 0.000 1.044 39 S HN 0.314 nan 8.310 nan 0.000 0.485 40 D N 1.009 121.507 120.400 0.164 0.000 2.478 40 D HA 0.394 5.035 4.640 0.001 0.000 0.234 40 D C 1.311 177.659 176.300 0.080 0.000 1.154 40 D CA 1.882 55.948 54.000 0.111 0.000 0.874 40 D CB 0.352 41.184 40.800 0.054 0.000 1.198 40 D HN 0.874 nan 8.370 nan 0.000 0.455 41 G N 1.317 110.089 108.800 -0.048 0.000 2.195 41 G HA2 -0.232 3.729 3.960 0.001 0.000 0.224 41 G HA3 -0.232 3.729 3.960 0.001 0.000 0.224 41 G C 1.037 175.913 174.900 -0.039 0.000 0.990 41 G CA 0.264 45.327 45.100 -0.062 0.000 0.639 41 G HN 0.597 nan 8.290 nan 0.000 0.514 42 W N 1.965 123.284 121.300 0.032 0.000 2.525 42 W HA 0.069 4.729 4.660 0.001 0.000 0.259 42 W C 1.544 178.129 176.519 0.109 0.000 1.253 42 W CA 1.333 58.709 57.345 0.051 0.000 1.262 42 W CB -0.619 28.836 29.460 -0.007 0.000 1.122 42 W HN 0.526 nan 8.180 nan 0.000 0.607 43 E N 2.228 122.057 120.200 -0.617 0.000 2.418 43 E HA -0.168 4.183 4.350 0.001 0.000 0.197 43 E C 1.790 178.327 176.600 -0.104 0.000 1.026 43 E CA 1.777 57.831 56.400 -0.576 0.000 0.862 43 E CB -1.105 28.028 29.700 -0.946 0.000 0.799 43 E HN 0.301 nan 8.360 nan 0.000 0.518 44 T N -0.682 113.844 114.554 -0.047 0.000 2.915 44 T HA -0.111 4.239 4.350 0.001 0.000 0.269 44 T C 1.620 176.369 174.700 0.082 0.000 1.071 44 T CA 0.933 63.042 62.100 0.015 0.000 1.132 44 T CB -0.002 68.873 68.868 0.012 0.000 0.878 44 T HN 0.027 nan 8.240 nan 0.000 0.479 45 Q N -1.148 118.745 119.800 0.156 0.000 2.356 45 Q HA 0.194 4.534 4.340 0.001 0.000 0.205 45 Q C 0.148 176.271 176.000 0.205 0.000 0.901 45 Q CA -0.154 55.746 55.803 0.162 0.000 0.938 45 Q CB 0.160 29.000 28.738 0.171 0.000 1.081 45 Q HN 0.666 nan 8.270 nan 0.000 0.517 46 W N 4.851 126.239 121.300 0.146 0.000 2.335 46 W HA 0.213 4.874 4.660 0.001 0.000 0.306 46 W C -2.246 174.345 176.519 0.121 0.000 1.216 46 W CA -1.877 55.581 57.345 0.189 0.000 1.237 46 W CB 1.241 30.910 29.460 0.349 0.000 1.243 46 W HN -0.101 nan 8.180 nan 0.000 0.493 47 P HA 0.187 nan 4.420 nan 0.000 0.220 47 P C -0.764 176.610 177.300 0.123 0.000 1.806 47 P CA 0.487 63.592 63.100 0.009 0.000 0.976 47 P CB -0.055 31.620 31.700 -0.042 0.000 1.952 48 L N 1.245 122.606 121.223 0.229 0.000 2.376 48 L HA 0.558 4.899 4.340 0.001 0.000 0.258 48 L C -2.359 174.583 176.870 0.121 0.000 1.013 48 L CA -2.768 52.187 54.840 0.192 0.000 0.822 48 L CB 2.499 44.723 42.059 0.275 0.000 1.388 48 L HN -0.131 nan 8.230 nan 0.000 0.413 49 P HA 0.031 nan 4.420 nan 0.000 0.269 49 P C 0.184 177.499 177.300 0.025 0.000 1.215 49 P CA -0.209 62.915 63.100 0.040 0.000 0.780 49 P CB 0.764 32.479 31.700 0.025 0.000 0.898 50 E N 2.467 122.668 120.200 0.000 0.000 2.085 50 E HA -0.242 4.108 4.350 0.001 0.000 0.194 50 E C 1.830 178.414 176.600 -0.027 0.000 0.994 50 E CA 2.074 58.457 56.400 -0.028 0.000 0.801 50 E CB -0.946 28.733 29.700 -0.035 0.000 0.743 50 E HN 0.440 nan 8.360 nan 0.000 0.453 51 A N -0.088 122.723 122.820 -0.014 0.000 1.940 51 A HA -0.211 4.110 4.320 0.001 0.000 0.219 51 A C 2.421 179.999 177.584 -0.011 0.000 1.176 51 A CA 2.038 54.066 52.037 -0.014 0.000 0.631 51 A CB -0.740 18.254 19.000 -0.010 0.000 0.814 51 A HN 0.324 nan 8.150 nan 0.000 0.446 52 S N -0.493 115.208 115.700 0.001 0.000 2.402 52 S HA 0.002 4.473 4.470 0.001 0.000 0.229 52 S C 1.704 176.313 174.600 0.016 0.000 1.021 52 S CA 1.379 59.584 58.200 0.009 0.000 0.974 52 S CB -0.274 62.943 63.200 0.030 0.000 0.800 52 S HN 0.528 nan 8.310 nan 0.000 0.484 53 L N 0.654 121.880 121.223 0.006 0.000 2.298 53 L HA 0.192 4.533 4.340 0.001 0.000 0.209 53 L C 2.725 179.575 176.870 -0.034 0.000 1.084 53 L CA 0.630 55.467 54.840 -0.006 0.000 0.816 53 L CB -0.691 41.298 42.059 -0.117 0.000 0.967 53 L HN 0.259 nan 8.230 nan 0.000 0.460 54 A N 1.398 124.184 122.820 -0.056 0.000 1.903 54 A HA -0.172 4.149 4.320 0.001 0.000 0.219 54 A C -0.058 177.523 177.584 -0.004 0.000 1.191 54 A CA 2.077 54.084 52.037 -0.050 0.000 0.638 54 A CB -1.897 17.077 19.000 -0.044 0.000 0.823 54 A HN 0.291 nan 8.150 nan 0.000 0.451 55 P HA -0.052 nan 4.420 nan 0.000 0.221 55 P C 1.286 178.596 177.300 0.017 0.000 1.150 55 P CA 0.694 63.794 63.100 0.001 0.000 0.800 55 P CB -0.121 31.568 31.700 -0.019 0.000 0.787 56 L N -1.483 119.774 121.223 0.057 0.000 2.156 56 L HA -0.092 4.249 4.340 0.001 0.000 0.208 56 L C 2.292 179.359 176.870 0.329 0.000 1.095 56 L CA 0.804 55.692 54.840 0.080 0.000 0.770 56 L CB -0.965 41.180 42.059 0.144 0.000 0.914 56 L HN -0.151 nan 8.230 nan 0.000 0.439 57 V N -0.171 119.985 119.914 0.403 0.000 2.252 57 V HA -0.327 3.794 4.120 0.001 0.000 0.249 57 V C 2.578 178.871 176.094 0.332 0.000 1.056 57 V CA 2.546 65.136 62.300 0.483 0.000 1.022 57 V CB -1.017 30.899 31.823 0.156 0.000 0.641 57 V HN 0.489 nan 8.190 nan 0.000 0.445 58 T N 0.496 115.153 114.554 0.172 0.000 2.674 58 T HA -0.180 4.171 4.350 0.001 0.000 0.265 58 T C 2.091 176.851 174.700 0.100 0.000 1.039 58 T CA 1.719 63.887 62.100 0.112 0.000 1.150 58 T CB -0.563 68.337 68.868 0.053 0.000 0.864 58 T HN 0.581 nan 8.240 nan 0.000 0.427 59 A N 1.033 123.877 122.820 0.039 0.000 1.908 59 A HA -0.047 4.274 4.320 0.001 0.000 0.218 59 A C 1.978 179.549 177.584 -0.021 0.000 1.181 59 A CA 1.403 53.408 52.037 -0.053 0.000 0.627 59 A CB -1.081 17.808 19.000 -0.185 0.000 0.818 59 A HN 0.437 nan 8.150 nan 0.000 0.445 60 F N 0.003 119.969 119.950 0.027 0.000 2.269 60 F HA -0.126 4.402 4.527 0.001 0.000 0.301 60 F C 2.461 178.367 175.800 0.177 0.000 1.082 60 F CA 1.717 59.733 58.000 0.026 0.000 1.360 60 F CB -0.155 38.792 39.000 -0.088 0.000 1.041 60 F HN 0.346 nan 8.300 nan 0.000 0.512 61 Q N -1.152 118.835 119.800 0.312 0.000 2.282 61 Q HA 0.088 4.428 4.340 0.001 0.000 0.206 61 Q C 0.361 176.452 176.000 0.152 0.000 0.878 61 Q CA 0.008 55.952 55.803 0.235 0.000 0.944 61 Q CB 0.194 29.048 28.738 0.194 0.000 1.100 61 Q HN 0.070 nan 8.270 nan 0.000 0.509 62 T N 2.510 117.134 114.554 0.117 0.000 2.908 62 T HA -0.014 4.337 4.350 0.001 0.000 0.301 62 T C 0.276 174.990 174.700 0.023 0.000 1.019 62 T CA 0.128 62.255 62.100 0.046 0.000 1.152 62 T CB 0.518 69.386 68.868 0.001 0.000 0.966 62 T HN 0.051 nan 8.240 nan 0.000 0.540 63 Q N 1.098 120.899 119.800 0.002 0.000 2.392 63 Q HA 0.367 4.708 4.340 0.001 0.000 0.262 63 Q C -0.131 175.827 176.000 -0.071 0.000 1.003 63 Q CA -0.120 55.670 55.803 -0.020 0.000 0.888 63 Q CB 1.015 29.747 28.738 -0.010 0.000 1.260 63 Q HN 0.792 nan 8.270 nan 0.000 0.435 64 C N 2.215 121.461 119.300 -0.090 0.000 2.989 64 C HA 0.159 4.620 4.460 0.001 0.000 0.397 64 C C 1.561 176.512 174.990 -0.065 0.000 1.022 64 C CA -0.557 58.378 59.018 -0.138 0.000 1.232 64 C CB 0.965 28.481 27.740 -0.373 0.000 1.638 64 C HN 1.068 nan 8.230 nan 0.000 0.534 65 E N 1.961 122.138 120.200 -0.037 0.000 2.085 65 E HA -0.187 4.164 4.350 0.001 0.000 0.194 65 E C 0.762 177.379 176.600 0.029 0.000 0.994 65 E CA 1.159 57.557 56.400 -0.004 0.000 0.801 65 E CB 0.067 29.766 29.700 -0.001 0.000 0.743 65 E HN 0.784 nan 8.360 nan 0.000 0.453 66 E N 1.330 121.568 120.200 0.064 0.000 2.344 66 E HA -0.008 4.342 4.350 0.001 0.000 0.270 66 E C -0.422 176.298 176.600 0.201 0.000 1.021 66 E CA -0.080 56.406 56.400 0.142 0.000 0.887 66 E CB 0.694 30.529 29.700 0.226 0.000 0.997 66 E HN 0.145 nan 8.360 nan 0.000 0.429 67 T N 1.305 115.919 114.554 0.101 0.000 2.874 67 T HA 0.138 4.488 4.350 0.001 0.000 0.281 67 T C 0.964 175.635 174.700 -0.049 0.000 0.994 67 T CA -0.151 61.951 62.100 0.003 0.000 1.015 67 T CB 0.766 69.635 68.868 0.001 0.000 1.028 67 T HN 0.605 nan 8.240 nan 0.000 0.523 68 H N 0.779 119.828 119.070 -0.034 0.000 2.319 68 H HA 0.001 4.558 4.556 0.001 0.000 0.299 68 H C 2.563 177.951 175.328 0.101 0.000 1.092 68 H CA 1.650 57.631 56.048 -0.111 0.000 1.302 68 H CB -0.421 29.180 29.762 -0.268 0.000 1.373 68 H HN 0.786 nan 8.280 nan 0.000 0.497 69 A N 0.946 123.881 122.820 0.191 0.000 1.908 69 A HA -0.272 4.049 4.320 0.001 0.000 0.218 69 A C 2.194 179.914 177.584 0.226 0.000 1.181 69 A CA 1.911 54.067 52.037 0.198 0.000 0.627 69 A CB -0.525 18.545 19.000 0.116 0.000 0.818 69 A HN 0.485 nan 8.150 nan 0.000 0.445 70 Q N -0.810 119.080 119.800 0.149 0.000 2.079 70 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 70 Q C 2.442 178.514 176.000 0.119 0.000 0.974 70 Q CA 1.315 57.193 55.803 0.125 0.000 0.840 70 Q CB -0.379 28.416 28.738 0.095 0.000 0.898 70 Q HN 0.691 nan 8.270 nan 0.000 0.430 71 A N 1.068 123.955 122.820 0.112 0.000 1.902 71 A HA -0.198 4.123 4.320 0.001 0.000 0.217 71 A C 1.763 179.363 177.584 0.027 0.000 1.181 71 A CA 1.129 53.208 52.037 0.071 0.000 0.623 71 A CB -1.121 17.884 19.000 0.008 0.000 0.818 71 A HN 0.728 nan 8.150 nan 0.000 0.443 72 W N 0.774 122.058 121.300 -0.025 0.000 2.358 72 W HA -0.228 4.432 4.660 0.001 0.000 0.303 72 W C 2.067 178.632 176.519 0.077 0.000 1.208 72 W CA 2.072 59.410 57.345 -0.011 0.000 1.274 72 W CB -0.446 29.081 29.460 0.111 0.000 1.138 72 W HN 0.591 nan 8.180 nan 0.000 0.515 73 Q N 0.699 120.569 119.800 0.118 0.000 2.046 73 Q HA -0.261 4.080 4.340 0.001 0.000 0.200 73 Q C 2.591 178.534 176.000 -0.094 0.000 0.975 73 Q CA 2.085 57.899 55.803 0.018 0.000 0.836 73 Q CB -0.520 28.293 28.738 0.126 0.000 0.896 73 Q HN 0.217 nan 8.270 nan 0.000 0.428 74 R N -0.202 120.257 120.500 -0.068 0.000 2.120 74 R HA -0.107 4.234 4.340 0.001 0.000 0.234 74 R C 1.990 178.169 176.300 -0.203 0.000 1.123 74 R CA 1.272 57.320 56.100 -0.087 0.000 0.975 74 R CB -0.036 30.238 30.300 -0.042 0.000 0.866 74 R HN 0.348 nan 8.270 nan 0.000 0.446 75 L N -1.353 119.653 121.223 -0.361 0.000 2.249 75 L HA 0.084 4.425 4.340 0.001 0.000 0.207 75 L C 1.075 177.407 176.870 -0.896 0.000 1.090 75 L CA 0.597 55.049 54.840 -0.647 0.000 0.802 75 L CB 0.140 41.689 42.059 -0.849 0.000 0.947 75 L HN 0.132 nan 8.230 nan 0.000 0.453 76 F N -2.965 116.655 119.950 -0.550 0.000 2.834 76 F HA 0.171 4.699 4.527 0.001 0.000 0.332 76 F C 1.642 177.199 175.800 -0.406 0.000 1.056 76 F CA 0.004 57.616 58.000 -0.647 0.000 1.178 76 F CB 0.127 38.273 39.000 -1.424 0.000 1.037 76 F HN -0.320 nan 8.300 nan 0.000 0.580 77 V N -0.571 119.230 119.914 -0.188 0.000 2.326 77 V HA 0.411 4.532 4.120 0.001 0.000 0.238 77 V C 1.856 177.914 176.094 -0.061 0.000 1.038 77 V CA 1.552 63.818 62.300 -0.058 0.000 1.032 77 V CB -0.472 31.342 31.823 -0.014 0.000 0.675 77 V HN 0.470 nan 8.190 nan 0.000 0.467 78 G N 0.411 109.159 108.800 -0.086 0.000 3.138 78 G HA2 -0.182 3.778 3.960 0.001 0.000 0.247 78 G HA3 -0.182 3.778 3.960 0.001 0.000 0.247 78 G C -1.548 173.213 174.900 -0.231 0.000 1.642 78 G CA 0.156 45.193 45.100 -0.106 0.000 1.087 78 G HN 0.388 nan 8.290 nan 0.000 0.558 79 P HA 0.205 nan 4.420 nan 0.000 0.245 79 P C 0.235 177.217 177.300 -0.530 0.000 1.212 79 P CA 0.432 63.188 63.100 -0.575 0.000 0.774 79 P CB -0.140 31.104 31.700 -0.760 0.000 0.999 80 W N 0.962 122.271 121.300 0.015 0.000 1.971 80 W HA 0.579 5.239 4.660 0.001 0.000 0.476 80 W C 0.623 177.148 176.519 0.010 0.000 1.983 80 W CA -1.208 56.142 57.345 0.008 0.000 2.229 80 W CB -0.558 28.902 29.460 0.001 0.000 1.624 80 W HN -0.232 nan 8.180 nan 0.000 0.751 81 A N 1.250 124.231 122.820 0.267 0.000 2.600 81 A HA 0.132 4.452 4.320 0.001 0.000 0.244 81 A C -0.617 177.028 177.584 0.103 0.000 1.016 81 A CA 0.046 52.166 52.037 0.138 0.000 0.778 81 A CB -0.575 18.483 19.000 0.096 0.000 0.920 81 A HN 0.426 nan 8.150 nan 0.000 0.513 82 L N 5.050 126.324 121.223 0.084 0.000 2.326 82 L HA 0.357 4.698 4.340 0.001 0.000 0.278 82 L C -1.147 175.744 176.870 0.034 0.000 1.092 82 L CA -1.440 53.426 54.840 0.043 0.000 0.810 82 L CB 0.685 42.791 42.059 0.079 0.000 1.153 82 L HN 0.466 nan 8.230 nan 0.000 0.439 83 P HA -0.118 nan 4.420 nan 0.000 0.216 83 P C -0.048 177.306 177.300 0.089 0.000 1.153 83 P CA 0.971 64.070 63.100 -0.001 0.000 0.858 83 P CB 0.330 31.979 31.700 -0.085 0.000 0.789 84 S N -1.311 114.484 115.700 0.158 0.000 2.620 84 S HA 0.423 4.893 4.470 0.001 0.000 0.244 84 S C -2.922 172.008 174.600 0.550 0.000 1.192 84 S CA -1.630 56.822 58.200 0.421 0.000 1.148 84 S CB 0.280 63.706 63.200 0.377 0.000 1.106 84 S HN -0.237 nan 8.310 nan 0.000 0.474 85 P HA 0.197 nan 4.420 nan 0.000 0.267 85 P C -2.233 175.321 177.300 0.424 0.000 1.209 85 P CA -1.230 62.083 63.100 0.356 0.000 0.763 85 P CB 0.321 32.164 31.700 0.237 0.000 0.816 86 P HA 0.036 nan 4.420 nan 0.000 0.255 86 P C -0.654 176.191 177.300 -0.757 0.000 1.427 86 P CA 0.410 63.108 63.100 -0.671 0.000 0.863 86 P CB 0.188 31.339 31.700 -0.915 0.000 1.444 87 W N -0.273 120.961 121.300 -0.111 0.000 2.529 87 W HA 0.358 5.019 4.660 0.001 0.000 0.321 87 W C 1.388 177.546 176.519 -0.601 0.000 1.047 87 W CA -0.510 56.667 57.345 -0.281 0.000 1.216 87 W CB 1.456 30.787 29.460 -0.214 0.000 1.357 87 W HN -0.054 nan 8.180 nan 0.000 0.489 88 G N 1.480 109.727 108.800 -0.922 0.000 2.513 88 G HA2 -0.336 3.625 3.960 0.001 0.000 0.219 88 G HA3 -0.336 3.625 3.960 0.001 0.000 0.219 88 G C 1.532 176.065 174.900 -0.612 0.000 1.160 88 G CA 1.726 45.798 45.100 -1.713 0.000 0.767 88 G HN 0.479 nan 8.290 nan 0.000 0.571 89 S N 0.024 115.554 115.700 -0.282 0.000 2.515 89 S HA 0.035 4.506 4.470 0.001 0.000 0.231 89 S C 2.104 176.638 174.600 -0.111 0.000 0.987 89 S CA 0.983 59.109 58.200 -0.123 0.000 0.936 89 S CB 0.068 63.218 63.200 -0.083 0.000 0.766 89 S HN 0.113 nan 8.310 nan 0.000 0.528 90 V N 0.095 119.897 119.914 -0.185 0.000 2.490 90 V HA -0.111 4.010 4.120 0.001 0.000 0.250 90 V C 1.969 177.843 176.094 -0.366 0.000 1.061 90 V CA 1.619 63.722 62.300 -0.328 0.000 1.064 90 V CB -0.946 30.592 31.823 -0.474 0.000 0.670 90 V HN 0.693 nan 8.190 nan 0.000 0.461 91 W N -1.232 120.080 121.300 0.020 0.000 2.640 91 W HA 0.268 4.929 4.660 0.001 0.000 0.271 91 W C 1.966 178.619 176.519 0.223 0.000 1.218 91 W CA 0.001 57.431 57.345 0.141 0.000 1.382 91 W CB -0.162 29.418 29.460 0.199 0.000 1.067 91 W HN 0.059 nan 8.180 nan 0.000 0.590 92 L N -0.448 120.979 121.223 0.340 0.000 2.513 92 L HA 0.138 4.479 4.340 0.001 0.000 0.222 92 L C 0.505 177.587 176.870 0.354 0.000 1.096 92 L CA 0.343 55.399 54.840 0.361 0.000 0.857 92 L CB -0.094 42.100 42.059 0.224 0.000 1.026 92 L HN -0.182 nan 8.230 nan 0.000 0.469 93 D N 0.579 121.068 120.400 0.149 0.000 2.198 93 D HA 0.043 4.684 4.640 0.001 0.000 0.245 93 D C 0.987 177.055 176.300 -0.387 0.000 1.079 93 D CA -0.217 53.741 54.000 -0.069 0.000 0.854 93 D CB 1.904 42.662 40.800 -0.071 0.000 1.148 93 D HN -0.028 nan 8.370 nan 0.000 0.456 94 R N 2.808 122.795 120.500 -0.855 0.000 2.113 94 R HA -0.179 4.162 4.340 0.001 0.000 0.244 94 R C 0.970 176.936 176.300 -0.556 0.000 1.142 94 R CA 1.515 56.832 56.100 -1.305 0.000 0.953 94 R CB 0.189 29.993 30.300 -0.827 0.000 0.860 94 R HN 0.445 nan 8.270 nan 0.000 0.438 95 E N 0.071 120.081 120.200 -0.318 0.000 2.481 95 E HA 0.017 4.367 4.350 0.001 0.000 0.195 95 E C 0.305 176.824 176.600 -0.135 0.000 1.047 95 E CA 0.376 56.669 56.400 -0.178 0.000 0.867 95 E CB 0.369 29.992 29.700 -0.128 0.000 0.858 95 E HN 0.272 nan 8.360 nan 0.000 0.513 96 S N -0.258 115.356 115.700 -0.143 0.000 3.698 96 S HA -0.146 4.325 4.470 0.001 0.000 0.338 96 S C 0.420 174.947 174.600 -0.123 0.000 1.089 96 S CA 0.605 58.732 58.200 -0.123 0.000 0.991 96 S CB -1.974 61.156 63.200 -0.118 0.000 0.909 96 S HN 0.309 nan 8.310 nan 0.000 0.485 97 V N -1.435 118.416 119.914 -0.106 0.000 3.036 97 V HA 0.751 4.872 4.120 0.001 0.000 0.308 97 V C 0.822 176.843 176.094 -0.122 0.000 1.070 97 V CA -1.188 61.056 62.300 -0.093 0.000 1.056 97 V CB 0.810 32.600 31.823 -0.054 0.000 1.084 97 V HN 0.157 nan 8.190 nan 0.000 0.471 98 L N 1.849 122.981 121.223 -0.153 0.000 2.439 98 L HA 0.516 4.857 4.340 0.001 0.000 0.261 98 L C 0.125 176.951 176.870 -0.074 0.000 1.153 98 L CA 0.268 54.932 54.840 -0.293 0.000 0.808 98 L CB -0.428 41.324 42.059 -0.512 0.000 1.126 98 L HN 0.755 nan 8.230 nan 0.000 0.460 99 F N -0.372 119.498 119.950 -0.133 0.000 3.067 99 F HA -0.190 4.338 4.527 0.001 0.000 0.279 99 F C 1.160 176.927 175.800 -0.055 0.000 0.945 99 F CA 0.645 58.601 58.000 -0.074 0.000 0.948 99 F CB -2.114 36.840 39.000 -0.078 0.000 0.898 99 F HN 0.560 nan 8.300 nan 0.000 0.746 100 G N 0.775 109.606 108.800 0.051 0.000 2.494 100 G HA2 0.331 4.292 3.960 0.001 0.000 0.270 100 G HA3 0.331 4.292 3.960 0.001 0.000 0.270 100 G C 0.823 175.750 174.900 0.047 0.000 1.423 100 G CA 0.207 45.324 45.100 0.028 0.000 1.055 100 G HN 0.296 nan 8.290 nan 0.000 0.536 101 D N -0.837 119.582 120.400 0.032 0.000 2.144 101 D HA -0.179 4.461 4.640 0.001 0.000 0.199 101 D C 2.409 178.756 176.300 0.079 0.000 0.984 101 D CA 1.911 55.941 54.000 0.050 0.000 0.834 101 D CB -0.766 40.056 40.800 0.037 0.000 0.955 101 D HN 0.350 nan 8.370 nan 0.000 0.465 102 S N -0.265 115.484 115.700 0.081 0.000 2.402 102 S HA -0.147 4.324 4.470 0.001 0.000 0.229 102 S C 1.974 176.649 174.600 0.125 0.000 1.021 102 S CA 1.395 59.667 58.200 0.120 0.000 0.974 102 S CB -1.150 62.114 63.200 0.108 0.000 0.800 102 S HN 0.322 nan 8.310 nan 0.000 0.484 103 T N 2.978 117.581 114.554 0.081 0.000 2.746 103 T HA 0.010 4.360 4.350 0.001 0.000 0.267 103 T C 1.664 176.433 174.700 0.115 0.000 1.039 103 T CA 1.286 63.440 62.100 0.089 0.000 1.142 103 T CB -0.573 68.340 68.868 0.074 0.000 0.866 103 T HN 0.256 nan 8.240 nan 0.000 0.444 104 L N 1.574 122.865 121.223 0.115 0.000 2.093 104 L HA 0.209 4.549 4.340 0.001 0.000 0.208 104 L C 2.619 179.561 176.870 0.120 0.000 1.085 104 L CA 1.591 56.496 54.840 0.110 0.000 0.755 104 L CB -1.330 40.783 42.059 0.089 0.000 0.904 104 L HN 0.252 nan 8.230 nan 0.000 0.435 105 A N -0.826 122.078 122.820 0.140 0.000 1.969 105 A HA -0.175 4.145 4.320 0.001 0.000 0.218 105 A C 2.208 179.916 177.584 0.206 0.000 1.169 105 A CA 1.722 53.874 52.037 0.192 0.000 0.635 105 A CB -0.841 18.289 19.000 0.215 0.000 0.810 105 A HN 0.475 nan 8.150 nan 0.000 0.445 106 L N -0.131 121.136 121.223 0.073 0.000 2.056 106 L HA -0.055 4.286 4.340 0.001 0.000 0.207 106 L C 2.371 179.278 176.870 0.061 0.000 1.078 106 L CA 2.358 57.067 54.840 -0.218 0.000 0.749 106 L CB -0.648 41.327 42.059 -0.140 0.000 0.901 106 L HN 0.443 nan 8.230 nan 0.000 0.433 107 R N -0.934 119.630 120.500 0.105 0.000 2.091 107 R HA -0.244 4.097 4.340 0.001 0.000 0.238 107 R C 2.370 178.745 176.300 0.125 0.000 1.136 107 R CA 1.824 57.996 56.100 0.119 0.000 0.959 107 R CB -0.252 30.114 30.300 0.110 0.000 0.856 107 R HN 0.503 nan 8.270 nan 0.000 0.437 108 Q N -0.421 119.465 119.800 0.143 0.000 2.123 108 Q HA -0.169 4.172 4.340 0.001 0.000 0.199 108 Q C 1.564 177.672 176.000 0.181 0.000 0.966 108 Q CA 1.842 57.727 55.803 0.137 0.000 0.845 108 Q CB -0.495 28.323 28.738 0.133 0.000 0.907 108 Q HN 0.529 nan 8.270 nan 0.000 0.439 109 W N 0.270 121.605 121.300 0.059 0.000 2.355 109 W HA -0.156 4.505 4.660 0.001 0.000 0.309 109 W C 1.721 178.281 176.519 0.068 0.000 1.206 109 W CA 1.942 59.352 57.345 0.108 0.000 1.284 109 W CB -0.220 29.351 29.460 0.185 0.000 1.145 109 W HN 0.151 nan 8.180 nan 0.000 0.502 110 M N 0.105 119.779 119.600 0.124 0.000 2.108 110 M HA -0.232 4.249 4.480 0.001 0.000 0.261 110 M C 2.344 178.558 176.300 -0.143 0.000 1.066 110 M CA 2.184 57.423 55.300 -0.103 0.000 1.107 110 M CB -0.674 31.983 32.600 0.094 0.000 1.356 110 M HN 0.035 nan 8.290 nan 0.000 0.406 111 R N 0.995 121.467 120.500 -0.047 0.000 2.073 111 R HA -0.189 4.152 4.340 0.001 0.000 0.234 111 R C 2.039 178.291 176.300 -0.079 0.000 1.134 111 R CA 2.038 58.113 56.100 -0.041 0.000 0.952 111 R CB -0.229 30.072 30.300 0.003 0.000 0.850 111 R HN 0.581 nan 8.270 nan 0.000 0.433 112 E N -0.411 119.731 120.200 -0.097 0.000 2.358 112 E HA -0.113 4.237 4.350 0.001 0.000 0.195 112 E C 0.975 177.472 176.600 -0.171 0.000 1.010 112 E CA 0.552 56.895 56.400 -0.096 0.000 0.856 112 E CB 0.190 29.867 29.700 -0.038 0.000 0.795 112 E HN 0.110 nan 8.360 nan 0.000 0.504 113 K N 0.499 120.705 120.400 -0.323 0.000 2.426 113 K HA 0.079 4.400 4.320 0.001 0.000 0.193 113 K C 1.089 177.563 176.600 -0.209 0.000 1.028 113 K CA 0.695 56.767 56.287 -0.359 0.000 1.047 113 K CB 0.253 32.322 32.500 -0.718 0.000 0.821 113 K HN 0.347 nan 8.250 nan 0.000 0.513 114 G N 2.232 110.942 108.800 -0.149 0.000 2.246 114 G HA2 -0.263 3.698 3.960 0.001 0.000 0.273 114 G HA3 -0.263 3.698 3.960 0.001 0.000 0.273 114 G C -0.001 174.877 174.900 -0.037 0.000 1.055 114 G CA 0.001 45.057 45.100 -0.072 0.000 0.851 114 G HN 0.310 nan 8.290 nan 0.000 0.500 115 I N 0.335 120.863 120.570 -0.070 0.000 2.322 115 I HA 0.159 4.330 4.170 0.001 0.000 0.292 115 I C 1.322 177.435 176.117 -0.008 0.000 1.060 115 I CA -0.541 60.757 61.300 -0.004 0.000 1.309 115 I CB 1.328 39.300 38.000 -0.047 0.000 1.415 115 I HN 0.042 nan 8.210 nan 0.000 0.492 116 Q N 4.886 124.684 119.800 -0.004 0.000 2.408 116 Q HA 0.102 4.443 4.340 0.001 0.000 0.205 116 Q C 0.350 176.239 176.000 -0.185 0.000 0.919 116 Q CA -0.054 55.715 55.803 -0.058 0.000 0.932 116 Q CB 0.130 28.868 28.738 0.000 0.000 1.058 116 Q HN 0.582 nan 8.270 nan 0.000 0.517 117 F N 2.616 122.228 119.950 -0.563 0.000 2.604 117 F HA -0.141 4.387 4.527 0.001 0.000 0.390 117 F C 0.474 176.061 175.800 -0.355 0.000 1.053 117 F CA 0.815 58.382 58.000 -0.721 0.000 1.256 117 F CB 0.365 38.804 39.000 -0.934 0.000 0.996 117 F HN -0.066 nan 8.300 nan 0.000 0.564 118 E N 6.246 125.880 120.200 -0.943 0.000 2.366 118 E HA 0.228 4.579 4.350 0.001 0.000 0.278 118 E C -0.495 175.656 176.600 -0.750 0.000 0.923 118 E CA -0.879 55.164 56.400 -0.595 0.000 0.761 118 E CB 1.523 31.048 29.700 -0.290 0.000 1.231 118 E HN 0.630 nan 8.360 nan 0.000 0.443 119 M N 1.721 121.056 119.600 -0.441 0.000 2.738 119 M HA 0.260 4.741 4.480 0.001 0.000 0.256 119 M C 0.268 176.487 176.300 -0.135 0.000 1.253 119 M CA 0.995 56.082 55.300 -0.355 0.000 1.223 119 M CB -0.294 32.080 32.600 -0.377 0.000 1.263 119 M HN 0.415 nan 8.290 nan 0.000 0.521 120 K N 0.997 121.378 120.400 -0.031 0.000 2.553 120 K HA 0.206 4.526 4.320 0.001 0.000 0.250 120 K C -0.874 175.752 176.600 0.042 0.000 0.953 120 K CA -0.256 56.055 56.287 0.040 0.000 0.800 120 K CB 2.300 34.878 32.500 0.130 0.000 1.243 120 K HN 0.046 nan 8.250 nan 0.000 0.435 121 Q N 3.079 122.893 119.800 0.022 0.000 2.315 121 Q HA -0.043 4.298 4.340 0.001 0.000 0.289 121 Q C -0.386 175.653 176.000 0.065 0.000 1.044 121 Q CA 1.053 56.873 55.803 0.028 0.000 0.920 121 Q CB 0.293 29.036 28.738 0.009 0.000 1.214 121 Q HN 0.790 nan 8.270 nan 0.000 0.392 122 N N 0.555 119.307 118.700 0.087 0.000 2.984 122 N HA -0.187 4.554 4.740 0.001 0.000 0.227 122 N C -1.000 174.669 175.510 0.264 0.000 0.903 122 N CA 1.508 54.630 53.050 0.119 0.000 0.995 122 N CB -0.993 37.532 38.487 0.064 0.000 1.065 122 N HN 0.842 nan 8.380 nan 0.000 0.585 123 E N 0.864 121.209 120.200 0.241 0.000 2.222 123 E HA 0.639 4.990 4.350 0.001 0.000 0.272 123 E C -2.844 173.867 176.600 0.186 0.000 0.982 123 E CA -1.930 54.611 56.400 0.235 0.000 0.842 123 E CB 1.281 31.098 29.700 0.194 0.000 1.144 123 E HN -0.140 nan 8.360 nan 0.000 0.397 124 P HA 0.009 nan 4.420 nan 0.000 0.265 124 P C -0.449 176.922 177.300 0.117 0.000 1.193 124 P CA 0.074 63.005 63.100 -0.281 0.000 0.765 124 P CB 0.621 31.927 31.700 -0.657 0.000 0.823 125 E N 1.226 121.511 120.200 0.142 0.000 2.268 125 E HA -0.150 4.201 4.350 0.001 0.000 0.195 125 E C 0.776 177.509 176.600 0.221 0.000 0.995 125 E CA 1.084 57.594 56.400 0.183 0.000 0.836 125 E CB -0.341 29.455 29.700 0.159 0.000 0.763 125 E HN 0.560 nan 8.360 nan 0.000 0.491 126 D N -0.609 119.923 120.400 0.220 0.000 2.370 126 D HA -0.088 4.553 4.640 0.001 0.000 0.230 126 D C 0.050 176.544 176.300 0.324 0.000 1.143 126 D CA -0.237 53.912 54.000 0.248 0.000 0.834 126 D CB -0.556 40.316 40.800 0.119 0.000 0.944 126 D HN 0.120 nan 8.370 nan 0.000 0.504 127 H N 0.446 119.675 119.070 0.265 0.000 2.928 127 H HA -0.052 4.505 4.556 0.001 0.000 0.338 127 H C 0.525 175.965 175.328 0.186 0.000 1.047 127 H CA -0.045 56.060 56.048 0.094 0.000 1.435 127 H CB 0.527 30.368 29.762 0.130 0.000 1.428 127 H HN 0.084 nan 8.280 nan 0.000 0.590 128 F N 4.694 124.507 119.950 -0.229 0.000 2.091 128 F HA -0.183 4.345 4.527 0.001 0.000 0.299 128 F C 2.133 177.916 175.800 -0.029 0.000 1.103 128 F CA 2.242 60.115 58.000 -0.212 0.000 1.228 128 F CB -0.494 38.045 39.000 -0.769 0.000 0.984 128 F HN 0.658 nan 8.300 nan 0.000 0.477 129 G N -0.853 108.163 108.800 0.360 0.000 2.404 129 G HA2 -0.268 3.693 3.960 0.001 0.000 0.215 129 G HA3 -0.268 3.693 3.960 0.001 0.000 0.215 129 G C 1.719 176.738 174.900 0.197 0.000 1.174 129 G CA 1.049 46.373 45.100 0.374 0.000 0.780 129 G HN 0.525 nan 8.290 nan 0.000 0.537 130 S N 0.281 116.153 115.700 0.287 0.000 2.428 130 S HA 0.095 4.566 4.470 0.001 0.000 0.230 130 S C 2.336 176.984 174.600 0.079 0.000 1.014 130 S CA 0.710 58.957 58.200 0.078 0.000 0.957 130 S CB -0.275 62.950 63.200 0.041 0.000 0.784 130 S HN 0.264 nan 8.310 nan 0.000 0.499 131 L N 0.513 121.773 121.223 0.063 0.000 2.093 131 L HA 0.012 4.352 4.340 0.001 0.000 0.208 131 L C 2.601 179.387 176.870 -0.139 0.000 1.085 131 L CA 1.122 55.948 54.840 -0.024 0.000 0.755 131 L CB -0.477 41.586 42.059 0.007 0.000 0.904 131 L HN 0.333 nan 8.230 nan 0.000 0.435 132 L N -0.760 120.340 121.223 -0.205 0.000 2.056 132 L HA -0.227 4.113 4.340 0.001 0.000 0.207 132 L C 2.441 179.235 176.870 -0.125 0.000 1.078 132 L CA 1.087 55.814 54.840 -0.188 0.000 0.749 132 L CB -0.339 41.581 42.059 -0.231 0.000 0.901 132 L HN 0.266 nan 8.230 nan 0.000 0.433 133 L N -1.036 120.133 121.223 -0.089 0.000 2.083 133 L HA -0.243 4.098 4.340 0.001 0.000 0.209 133 L C 2.598 179.261 176.870 -0.345 0.000 1.083 133 L CA 1.218 56.020 54.840 -0.064 0.000 0.752 133 L CB -0.331 41.778 42.059 0.084 0.000 0.899 133 L HN 0.358 nan 8.230 nan 0.000 0.433 134 M N -0.368 118.864 119.600 -0.614 0.000 2.132 134 M HA -0.155 4.326 4.480 0.001 0.000 0.263 134 M C 2.375 178.482 176.300 -0.322 0.000 1.065 134 M CA 1.784 56.487 55.300 -0.995 0.000 1.122 134 M CB -0.054 32.127 32.600 -0.698 0.000 1.365 134 M HN 0.230 nan 8.290 nan 0.000 0.411 135 A N 0.441 123.166 122.820 -0.159 0.000 1.883 135 A HA -0.102 4.219 4.320 0.001 0.000 0.217 135 A C 2.318 179.956 177.584 0.090 0.000 1.186 135 A CA 2.025 54.058 52.037 -0.008 0.000 0.624 135 A CB -1.299 17.706 19.000 0.009 0.000 0.822 135 A HN 0.655 nan 8.150 nan 0.000 0.444 136 A N -1.639 121.189 122.820 0.013 0.000 1.883 136 A HA -0.190 4.131 4.320 0.001 0.000 0.217 136 A C 2.010 179.643 177.584 0.081 0.000 1.186 136 A CA 1.630 53.693 52.037 0.044 0.000 0.624 136 A CB -0.975 18.016 19.000 -0.015 0.000 0.822 136 A HN 0.850 nan 8.150 nan 0.000 0.444 137 W N 0.551 121.757 121.300 -0.156 0.000 2.335 137 W HA -0.172 4.488 4.660 0.001 0.000 0.311 137 W C 1.845 178.305 176.519 -0.098 0.000 1.213 137 W CA 2.043 59.314 57.345 -0.123 0.000 1.274 137 W CB -0.325 28.987 29.460 -0.247 0.000 1.148 137 W HN 0.263 nan 8.180 nan 0.000 0.498 138 L N 0.268 121.585 121.223 0.157 0.000 2.083 138 L HA -0.196 4.145 4.340 0.001 0.000 0.209 138 L C 2.681 179.475 176.870 -0.128 0.000 1.083 138 L CA 1.390 56.238 54.840 0.014 0.000 0.752 138 L CB -1.279 40.832 42.059 0.086 0.000 0.899 138 L HN 0.110 nan 8.230 nan 0.000 0.433 139 A N -0.080 122.689 122.820 -0.084 0.000 1.898 139 A HA -0.196 4.125 4.320 0.001 0.000 0.216 139 A C 2.148 179.652 177.584 -0.133 0.000 1.181 139 A CA 1.445 53.404 52.037 -0.130 0.000 0.620 139 A CB -0.405 18.585 19.000 -0.018 0.000 0.819 139 A HN 0.430 nan 8.150 nan 0.000 0.442 140 E N 0.154 120.283 120.200 -0.119 0.000 2.160 140 E HA -0.175 4.176 4.350 0.001 0.000 0.195 140 E C 1.006 177.472 176.600 -0.224 0.000 0.991 140 E CA 1.177 57.488 56.400 -0.150 0.000 0.810 140 E CB -0.183 29.431 29.700 -0.144 0.000 0.742 140 E HN 0.522 nan 8.360 nan 0.000 0.466 141 N N -0.512 117.997 118.700 -0.319 0.000 2.461 141 N HA 0.017 4.758 4.740 0.001 0.000 0.188 141 N C 0.857 176.221 175.510 -0.244 0.000 1.134 141 N CA 0.912 53.753 53.050 -0.349 0.000 0.878 141 N CB 0.874 39.034 38.487 -0.545 0.000 0.972 141 N HN 0.281 nan 8.380 nan 0.000 0.456 142 G N 0.742 109.416 108.800 -0.211 0.000 2.143 142 G HA2 -0.344 3.617 3.960 0.001 0.000 0.249 142 G HA3 -0.344 3.617 3.960 0.001 0.000 0.249 142 G C 0.168 174.944 174.900 -0.207 0.000 0.981 142 G CA -0.240 44.746 45.100 -0.190 0.000 0.665 142 G HN 0.366 nan 8.290 nan 0.000 0.528 143 R N 0.844 121.216 120.500 -0.212 0.000 3.701 143 R HA 0.238 4.578 4.340 0.001 0.000 0.210 143 R C 2.105 178.250 176.300 -0.258 0.000 1.598 143 R CA 0.440 56.422 56.100 -0.197 0.000 1.427 143 R CB -0.040 30.177 30.300 -0.139 0.000 1.339 143 R HN 0.802 nan 8.270 nan 0.000 0.720 144 Q N -0.630 118.952 119.800 -0.364 0.000 2.119 144 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 144 Q C 0.871 176.463 176.000 -0.680 0.000 0.972 144 Q CA 1.492 56.914 55.803 -0.636 0.000 0.847 144 Q CB -0.090 28.147 28.738 -0.834 0.000 0.903 144 Q HN 0.180 nan 8.270 nan 0.000 0.433 145 T N 1.438 115.727 114.554 -0.442 0.000 2.737 145 T HA -0.128 4.223 4.350 0.001 0.000 0.265 145 T C 1.396 175.994 174.700 -0.170 0.000 1.038 145 T CA 1.667 63.588 62.100 -0.299 0.000 1.144 145 T CB -0.158 68.602 68.868 -0.180 0.000 0.866 145 T HN 0.392 nan 8.240 nan 0.000 0.434 146 E N 0.291 120.448 120.200 -0.073 0.000 2.077 146 E HA -0.105 4.246 4.350 0.001 0.000 0.193 146 E C 2.380 179.072 176.600 0.153 0.000 0.989 146 E CA 0.897 57.393 56.400 0.160 0.000 0.800 146 E CB -0.547 29.207 29.700 0.091 0.000 0.746 146 E HN 0.441 nan 8.360 nan 0.000 0.452 147 C N 0.961 120.221 119.300 -0.066 0.000 2.413 147 C HA -0.187 4.274 4.460 0.001 0.000 0.276 147 C C 2.655 177.524 174.990 -0.201 0.000 1.236 147 C CA 1.472 60.399 59.018 -0.151 0.000 1.735 147 C CB -0.731 26.817 27.740 -0.319 0.000 2.031 147 C HN 0.544 nan 8.230 nan 0.000 0.474 148 E N 0.167 120.232 120.200 -0.225 0.000 2.077 148 E HA -0.225 4.126 4.350 0.001 0.000 0.193 148 E C 2.051 178.459 176.600 -0.321 0.000 0.989 148 E CA 1.655 57.976 56.400 -0.133 0.000 0.800 148 E CB -0.213 29.469 29.700 -0.030 0.000 0.746 148 E HN 0.712 nan 8.360 nan 0.000 0.452 149 E N 0.570 120.502 120.200 -0.445 0.000 2.077 149 E HA -0.204 4.147 4.350 0.001 0.000 0.193 149 E C 2.279 178.413 176.600 -0.777 0.000 0.989 149 E CA 1.085 56.944 56.400 -0.901 0.000 0.800 149 E CB -0.193 29.104 29.700 -0.672 0.000 0.746 149 E HN 0.348 nan 8.360 nan 0.000 0.452 150 L N 0.956 121.858 121.223 -0.535 0.000 1.989 150 L HA -0.242 4.099 4.340 0.001 0.000 0.211 150 L C 2.243 178.883 176.870 -0.384 0.000 1.071 150 L CA 1.371 55.900 54.840 -0.518 0.000 0.749 150 L CB -0.160 41.749 42.059 -0.249 0.000 0.890 150 L HN 0.152 nan 8.230 nan 0.000 0.431 151 L N -0.224 120.740 121.223 -0.432 0.000 2.017 151 L HA -0.195 4.145 4.340 0.001 0.000 0.208 151 L C 2.823 179.286 176.870 -0.679 0.000 1.073 151 L CA 1.330 55.724 54.840 -0.742 0.000 0.745 151 L CB -0.893 40.659 42.059 -0.845 0.000 0.894 151 L HN 0.380 nan 8.230 nan 0.000 0.432 152 A N -1.177 121.406 122.820 -0.395 0.000 1.968 152 A HA -0.156 4.165 4.320 0.001 0.000 0.217 152 A C 1.849 179.464 177.584 0.051 0.000 1.169 152 A CA 1.033 53.006 52.037 -0.107 0.000 0.638 152 A CB -0.477 18.432 19.000 -0.151 0.000 0.812 152 A HN 0.521 nan 8.150 nan 0.000 0.446 153 W N -1.629 119.484 121.300 -0.311 0.000 2.808 153 W HA 0.255 4.915 4.660 0.001 0.000 0.266 153 W C 1.407 177.561 176.519 -0.608 0.000 1.247 153 W CA 0.815 57.852 57.345 -0.513 0.000 1.440 153 W CB -0.605 28.368 29.460 -0.812 0.000 1.040 153 W HN 0.583 nan 8.180 nan 0.000 0.606 154 H N -2.186 116.914 119.070 0.051 0.000 3.241 154 H HA 0.154 4.711 4.556 0.001 0.000 0.260 154 H C 1.469 176.928 175.328 0.219 0.000 1.084 154 H CA 0.259 56.367 56.048 0.100 0.000 1.203 154 H CB 0.765 30.488 29.762 -0.064 0.000 1.524 154 H HN -0.097 nan 8.280 nan 0.000 0.521 155 L N -1.169 120.088 121.223 0.057 0.000 2.614 155 L HA 0.195 4.535 4.340 0.001 0.000 0.185 155 L C 0.943 177.669 176.870 -0.241 0.000 1.098 155 L CA 0.793 55.523 54.840 -0.183 0.000 0.852 155 L CB -0.376 41.494 42.059 -0.315 0.000 1.213 155 L HN -0.015 nan 8.230 nan 0.000 0.491 156 F N 1.265 121.142 119.950 -0.123 0.000 2.202 156 F HA -0.005 4.522 4.527 0.001 0.000 0.301 156 F C -0.490 175.278 175.800 -0.055 0.000 1.082 156 F CA 0.580 58.520 58.000 -0.099 0.000 1.313 156 F CB -2.462 36.526 39.000 -0.020 0.000 1.024 156 F HN 0.199 nan 8.300 nan 0.000 0.495 157 P HA -0.166 nan 4.420 nan 0.000 0.221 157 P C 1.327 178.792 177.300 0.275 0.000 1.145 157 P CA 1.720 64.961 63.100 0.234 0.000 0.795 157 P CB -0.262 31.603 31.700 0.274 0.000 0.775 158 W N -2.362 119.009 121.300 0.118 0.000 2.592 158 W HA 0.319 4.979 4.660 0.001 0.000 0.306 158 W C 1.091 177.578 176.519 -0.054 0.000 0.991 158 W CA 0.575 57.944 57.345 0.040 0.000 1.430 158 W CB -1.010 28.518 29.460 0.113 0.000 1.017 158 W HN -0.034 nan 8.180 nan 0.000 0.557 159 S N 1.037 116.439 115.700 -0.498 0.000 2.406 159 S HA -0.129 4.342 4.470 0.001 0.000 0.228 159 S C 1.547 176.027 174.600 -0.200 0.000 1.020 159 S CA 1.861 59.762 58.200 -0.499 0.000 0.965 159 S CB -0.896 62.121 63.200 -0.306 0.000 0.798 159 S HN 0.081 nan 8.310 nan 0.000 0.488 160 T N 2.102 116.567 114.554 -0.148 0.000 2.777 160 T HA -0.008 4.342 4.350 0.001 0.000 0.266 160 T C 1.944 176.536 174.700 -0.180 0.000 1.040 160 T CA 1.613 63.627 62.100 -0.144 0.000 1.141 160 T CB -0.318 68.480 68.868 -0.116 0.000 0.868 160 T HN 0.403 nan 8.240 nan 0.000 0.444 161 R N 1.048 121.434 120.500 -0.190 0.000 2.070 161 R HA -0.028 4.312 4.340 0.001 0.000 0.233 161 R C 1.989 177.968 176.300 -0.534 0.000 1.137 161 R CA 1.472 57.410 56.100 -0.271 0.000 0.945 161 R CB -1.335 28.849 30.300 -0.193 0.000 0.845 161 R HN 0.416 nan 8.270 nan 0.000 0.430 162 F N 0.719 120.127 119.950 -0.904 0.000 2.063 162 F HA -0.217 4.311 4.527 0.001 0.000 0.298 162 F C 1.718 177.287 175.800 -0.386 0.000 1.109 162 F CA 1.953 59.432 58.000 -0.868 0.000 1.212 162 F CB -0.545 38.107 39.000 -0.579 0.000 0.973 162 F HN 0.080 nan 8.300 nan 0.000 0.480 163 L N -0.096 120.754 121.223 -0.621 0.000 2.093 163 L HA -0.200 4.141 4.340 0.001 0.000 0.208 163 L C 2.262 178.960 176.870 -0.286 0.000 1.085 163 L CA 1.365 55.882 54.840 -0.539 0.000 0.755 163 L CB -0.894 40.982 42.059 -0.305 0.000 0.904 163 L HN 0.116 nan 8.230 nan 0.000 0.435 164 D N -0.163 120.097 120.400 -0.232 0.000 2.092 164 D HA -0.170 4.471 4.640 0.001 0.000 0.193 164 D C 2.298 178.525 176.300 -0.122 0.000 0.994 164 D CA 1.309 55.222 54.000 -0.145 0.000 0.828 164 D CB -0.283 40.448 40.800 -0.115 0.000 0.963 164 D HN 0.071 nan 8.370 nan 0.000 0.450 165 V N 0.743 120.582 119.914 -0.125 0.000 2.343 165 V HA -0.217 3.904 4.120 0.001 0.000 0.247 165 V C 2.167 178.218 176.094 -0.071 0.000 1.051 165 V CA 1.244 63.527 62.300 -0.028 0.000 1.036 165 V CB -0.598 31.317 31.823 0.154 0.000 0.654 165 V HN 0.082 nan 8.190 nan 0.000 0.451 166 F N 0.762 120.506 119.950 -0.344 0.000 2.069 166 F HA -0.225 4.303 4.527 0.001 0.000 0.298 166 F C 2.151 177.831 175.800 -0.201 0.000 1.113 166 F CA 1.862 59.648 58.000 -0.356 0.000 1.214 166 F CB -0.314 38.282 39.000 -0.674 0.000 0.978 166 F HN 0.043 nan 8.300 nan 0.000 0.474 167 I N 0.220 120.697 120.570 -0.155 0.000 2.208 167 I HA -0.306 3.864 4.170 0.001 0.000 0.245 167 I C 2.521 178.516 176.117 -0.203 0.000 1.097 167 I CA 1.912 63.107 61.300 -0.174 0.000 1.363 167 I CB -0.653 37.301 38.000 -0.077 0.000 1.051 167 I HN 0.319 nan 8.210 nan 0.000 0.413 168 E N 1.497 121.602 120.200 -0.158 0.000 2.072 168 E HA -0.225 4.126 4.350 0.001 0.000 0.191 168 E C 1.763 178.276 176.600 -0.145 0.000 0.985 168 E CA 1.253 57.580 56.400 -0.122 0.000 0.801 168 E CB 0.136 29.789 29.700 -0.077 0.000 0.750 168 E HN 0.416 nan 8.360 nan 0.000 0.452 169 K N -0.521 119.762 120.400 -0.195 0.000 2.374 169 K HA 0.203 4.524 4.320 0.001 0.000 0.196 169 K C 1.571 177.999 176.600 -0.286 0.000 1.023 169 K CA 0.299 56.471 56.287 -0.191 0.000 1.103 169 K CB 0.722 33.142 32.500 -0.135 0.000 0.848 169 K HN 0.089 nan 8.250 nan 0.000 0.528 170 A N 1.661 124.229 122.820 -0.420 0.000 1.877 170 A HA -0.194 4.127 4.320 0.001 0.000 0.216 170 A C 0.711 178.192 177.584 -0.171 0.000 1.186 170 A CA 1.454 53.212 52.037 -0.465 0.000 0.620 170 A CB -0.231 18.418 19.000 -0.585 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.443 171 E N -2.017 118.119 120.200 -0.107 0.000 2.883 171 E HA -0.229 4.122 4.350 0.001 0.000 0.271 171 E C -0.047 176.592 176.600 0.065 0.000 1.049 171 E CA 0.955 57.337 56.400 -0.030 0.000 0.817 171 E CB -1.399 28.281 29.700 -0.034 0.000 1.407 171 E HN 0.809 nan 8.360 nan 0.000 0.434 172 H N -1.657 117.418 119.070 0.009 0.000 2.966 172 H HA 0.135 4.692 4.556 0.001 0.000 0.347 172 H C -2.152 173.231 175.328 0.092 0.000 1.048 172 H CA -1.792 54.312 56.048 0.092 0.000 1.295 172 H CB 1.811 31.707 29.762 0.223 0.000 1.744 172 H HN -0.235 nan 8.280 nan 0.000 0.513 173 P HA -0.176 nan 4.420 nan 0.000 0.216 173 P C 1.526 178.887 177.300 0.102 0.000 1.150 173 P CA 0.958 64.052 63.100 -0.009 0.000 0.837 173 P CB 0.065 31.723 31.700 -0.070 0.000 0.786 174 F N -0.291 119.826 119.950 0.277 0.000 2.102 174 F HA -0.187 4.341 4.527 0.002 0.000 0.298 174 F C 2.206 177.989 175.800 -0.028 0.000 1.105 174 F CA 1.519 59.622 58.000 0.173 0.000 1.239 174 F CB -0.729 38.435 39.000 0.273 0.000 0.991 174 F HN -0.243 nan 8.300 nan 0.000 0.474 175 Y N -0.033 120.492 120.300 0.375 0.000 2.457 175 Y HA 0.019 4.570 4.550 0.001 0.000 0.292 175 Y C 2.557 178.471 175.900 0.025 0.000 1.125 175 Y CA 1.069 59.303 58.100 0.223 0.000 1.254 175 Y CB -0.611 38.043 38.460 0.323 0.000 1.012 175 Y HN 0.019 nan 8.280 nan 0.000 0.555 176 R N 0.255 120.773 120.500 0.031 0.000 2.075 176 R HA -0.115 4.226 4.340 0.001 0.000 0.232 176 R C 2.323 178.511 176.300 -0.187 0.000 1.126 176 R CA 1.209 57.250 56.100 -0.097 0.000 0.963 176 R CB -0.324 29.909 30.300 -0.112 0.000 0.858 176 R HN 0.254 nan 8.270 nan 0.000 0.435 177 A N 1.088 123.656 122.820 -0.419 0.000 1.930 177 A HA -0.136 4.185 4.320 0.001 0.000 0.217 177 A C 1.997 179.147 177.584 -0.722 0.000 1.175 177 A CA 1.045 52.605 52.037 -0.796 0.000 0.627 177 A CB -0.521 17.552 19.000 -1.545 0.000 0.815 177 A HN 0.387 nan 8.150 nan 0.000 0.443 178 L N 0.243 121.177 121.223 -0.482 0.000 1.994 178 L HA -0.035 4.306 4.340 0.001 0.000 0.208 178 L C 2.402 179.376 176.870 0.173 0.000 1.071 178 L CA 2.488 57.288 54.840 -0.068 0.000 0.745 178 L CB -1.218 40.802 42.059 -0.065 0.000 0.892 178 L HN 0.289 nan 8.230 nan 0.000 0.431 179 G N -1.206 107.784 108.800 0.317 0.000 2.476 179 G HA2 -0.376 3.584 3.960 0.001 0.000 0.218 179 G HA3 -0.376 3.584 3.960 0.001 0.000 0.218 179 G C 1.499 176.481 174.900 0.137 0.000 1.164 179 G CA 1.022 46.361 45.100 0.398 0.000 0.768 179 G HN 0.487 nan 8.290 nan 0.000 0.560 180 E N 0.006 120.209 120.200 0.006 0.000 2.072 180 E HA -0.076 4.275 4.350 0.001 0.000 0.191 180 E C 2.337 178.911 176.600 -0.044 0.000 0.985 180 E CA 0.699 57.068 56.400 -0.051 0.000 0.801 180 E CB -0.476 29.157 29.700 -0.113 0.000 0.750 180 E HN 0.281 nan 8.360 nan 0.000 0.452 181 L N 0.255 121.437 121.223 -0.068 0.000 2.042 181 L HA -0.101 4.240 4.340 0.001 0.000 0.210 181 L C 2.189 179.074 176.870 0.024 0.000 1.076 181 L CA 2.311 57.108 54.840 -0.071 0.000 0.749 181 L CB -0.976 40.970 42.059 -0.188 0.000 0.893 181 L HN 0.200 nan 8.230 nan 0.000 0.432 182 A N -0.352 122.537 122.820 0.115 0.000 1.877 182 A HA -0.258 4.063 4.320 0.001 0.000 0.216 182 A C 2.545 180.150 177.584 0.035 0.000 1.186 182 A CA 1.845 53.980 52.037 0.162 0.000 0.620 182 A CB -0.743 18.449 19.000 0.320 0.000 0.822 182 A HN 0.526 nan 8.150 nan 0.000 0.443 183 R N -0.247 120.258 120.500 0.009 0.000 2.083 183 R HA -0.137 4.204 4.340 0.001 0.000 0.237 183 R C 2.027 178.270 176.300 -0.094 0.000 1.137 183 R CA 1.906 57.973 56.100 -0.055 0.000 0.951 183 R CB -0.493 29.771 30.300 -0.060 0.000 0.851 183 R HN 0.522 nan 8.270 nan 0.000 0.434 184 L N -0.027 121.155 121.223 -0.068 0.000 2.046 184 L HA -0.150 4.191 4.340 0.001 0.000 0.208 184 L C 2.494 179.291 176.870 -0.121 0.000 1.077 184 L CA 1.764 56.560 54.840 -0.072 0.000 0.747 184 L CB -0.472 41.574 42.059 -0.023 0.000 0.896 184 L HN 0.299 nan 8.230 nan 0.000 0.432 185 T N -0.124 114.349 114.554 -0.135 0.000 2.737 185 T HA -0.120 4.231 4.350 0.001 0.000 0.265 185 T C 1.852 176.060 174.700 -0.821 0.000 1.038 185 T CA 1.030 62.916 62.100 -0.357 0.000 1.144 185 T CB -0.165 68.589 68.868 -0.191 0.000 0.866 185 T HN 0.040 nan 8.240 nan 0.000 0.434 186 L N 1.110 121.980 121.223 -0.588 0.000 2.141 186 L HA 0.096 4.437 4.340 0.001 0.000 0.209 186 L C 2.728 179.378 176.870 -0.367 0.000 1.094 186 L CA 1.188 55.799 54.840 -0.381 0.000 0.763 186 L CB -0.918 41.102 42.059 -0.066 0.000 0.908 186 L HN 0.227 nan 8.230 nan 0.000 0.437 187 A N -1.083 121.543 122.820 -0.323 0.000 1.898 187 A HA -0.253 4.068 4.320 0.001 0.000 0.216 187 A C 2.272 179.720 177.584 -0.228 0.000 1.181 187 A CA 1.595 53.461 52.037 -0.285 0.000 0.620 187 A CB -0.488 18.393 19.000 -0.198 0.000 0.819 187 A HN 0.417 nan 8.150 nan 0.000 0.442 188 Q N -0.837 118.837 119.800 -0.209 0.000 2.050 188 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 188 Q C 1.795 177.767 176.000 -0.047 0.000 0.980 188 Q CA 2.089 57.817 55.803 -0.126 0.000 0.840 188 Q CB -0.385 28.289 28.738 -0.107 0.000 0.898 188 Q HN 0.742 nan 8.270 nan 0.000 0.424 189 W N 0.886 122.117 121.300 -0.115 0.000 2.355 189 W HA -0.119 4.541 4.660 0.001 0.000 0.309 189 W C 2.233 178.516 176.519 -0.393 0.000 1.206 189 W CA 1.183 58.377 57.345 -0.253 0.000 1.284 189 W CB -1.357 28.187 29.460 0.140 0.000 1.145 189 W HN 0.420 nan 8.180 nan 0.000 0.502 190 Q N 0.686 120.412 119.800 -0.123 0.000 2.181 190 Q HA -0.199 4.142 4.340 0.001 0.000 0.205 190 Q C 2.217 178.110 176.000 -0.179 0.000 0.980 190 Q CA 2.640 58.272 55.803 -0.286 0.000 0.862 190 Q CB -0.220 28.078 28.738 -0.733 0.000 0.905 190 Q HN 0.244 nan 8.270 nan 0.000 0.429 191 S N -0.943 114.656 115.700 -0.170 0.000 2.515 191 S HA -0.098 4.373 4.470 0.001 0.000 0.231 191 S C 1.290 175.824 174.600 -0.110 0.000 0.987 191 S CA 0.729 58.859 58.200 -0.117 0.000 0.936 191 S CB 0.099 63.243 63.200 -0.093 0.000 0.766 191 S HN 0.450 nan 8.310 nan 0.000 0.528 192 Q N 0.276 119.955 119.800 -0.201 0.000 2.247 192 Q HA 0.402 4.743 4.340 0.001 0.000 0.211 192 Q C -0.280 175.642 176.000 -0.129 0.000 0.861 192 Q CA -0.290 55.395 55.803 -0.196 0.000 0.949 192 Q CB 0.268 28.834 28.738 -0.287 0.000 1.115 192 Q HN 0.519 nan 8.270 nan 0.000 0.507 193 L N 1.123 122.287 121.223 -0.098 0.000 2.485 193 L HA -0.021 4.320 4.340 0.001 0.000 0.275 193 L C 1.036 177.966 176.870 0.100 0.000 1.207 193 L CA 0.284 55.175 54.840 0.086 0.000 0.855 193 L CB 0.520 42.649 42.059 0.116 0.000 1.114 193 L HN 0.251 nan 8.230 nan 0.000 0.485 194 L N 4.312 125.620 121.223 0.142 0.000 2.590 194 L HA 0.256 4.597 4.340 0.001 0.000 0.227 194 L C 0.451 177.381 176.870 0.100 0.000 1.099 194 L CA 0.043 54.948 54.840 0.109 0.000 0.872 194 L CB 0.437 42.565 42.059 0.116 0.000 1.088 194 L HN 0.567 nan 8.230 nan 0.000 0.479 195 I N -2.222 118.411 120.570 0.105 0.000 2.412 195 I HA 0.489 4.660 4.170 0.001 0.000 0.296 195 I C -2.372 173.824 176.117 0.132 0.000 0.987 195 I CA -2.370 58.998 61.300 0.113 0.000 1.180 195 I CB 1.268 39.322 38.000 0.089 0.000 1.340 195 I HN -0.213 nan 8.210 nan 0.000 0.455 196 P HA 0.020 nan 4.420 nan 0.000 0.266 196 P C -0.149 177.274 177.300 0.204 0.000 1.195 196 P CA -0.127 63.063 63.100 0.151 0.000 0.768 196 P CB 0.821 32.601 31.700 0.134 0.000 0.838 197 V N 2.551 122.574 119.914 0.182 0.000 2.529 197 V HA 0.102 4.223 4.120 0.001 0.000 0.292 197 V C 1.203 177.417 176.094 0.200 0.000 1.028 197 V CA -0.134 62.296 62.300 0.217 0.000 1.074 197 V CB -0.107 31.831 31.823 0.193 0.000 0.958 197 V HN 0.756 nan 8.190 nan 0.000 0.481 198 A N 5.847 128.811 122.820 0.241 0.000 2.548 198 A HA 0.322 4.643 4.320 0.001 0.000 0.247 198 A C 0.021 177.671 177.584 0.109 0.000 1.067 198 A CA -0.087 52.033 52.037 0.139 0.000 0.757 198 A CB -0.132 18.916 19.000 0.080 0.000 0.996 198 A HN 0.761 nan 8.150 nan 0.000 0.504 199 V N 4.399 124.357 119.914 0.074 0.000 2.408 199 V HA 0.347 4.468 4.120 0.001 0.000 0.267 199 V C 0.278 176.409 176.094 0.061 0.000 1.047 199 V CA 0.042 62.381 62.300 0.064 0.000 0.937 199 V CB 0.264 32.114 31.823 0.045 0.000 0.999 199 V HN 0.888 nan 8.190 nan 0.000 0.472 200 K N 5.503 125.948 120.400 0.074 0.000 2.498 200 K HA 0.555 4.875 4.320 0.001 0.000 0.254 200 K C -2.778 173.846 176.600 0.040 0.000 0.933 200 K CA -1.660 54.676 56.287 0.081 0.000 0.806 200 K CB 2.435 35.016 32.500 0.134 0.000 1.301 200 K HN 0.426 nan 8.250 nan 0.000 0.432 201 P HA 0.144 nan 4.420 nan 0.000 0.271 201 P C -0.924 176.186 177.300 -0.316 0.000 1.218 201 P CA -0.213 62.754 63.100 -0.221 0.000 0.780 201 P CB 0.647 32.132 31.700 -0.359 0.000 0.901 202 L N 2.165 123.187 121.223 -0.336 0.000 2.329 202 L HA 0.367 4.707 4.340 0.001 0.000 0.279 202 L C 0.548 177.224 176.870 -0.324 0.000 1.014 202 L CA -0.545 54.213 54.840 -0.136 0.000 0.814 202 L CB 0.964 43.081 42.059 0.095 0.000 1.257 202 L HN 0.302 nan 8.230 nan 0.000 0.424 203 F N 1.258 121.317 119.950 0.182 0.000 2.661 203 F HA 0.382 4.910 4.527 0.001 0.000 0.306 203 F C 0.782 176.638 175.800 0.094 0.000 1.094 203 F CA -0.232 57.834 58.000 0.109 0.000 1.254 203 F CB 0.372 39.410 39.000 0.062 0.000 1.040 203 F HN 0.389 nan 8.300 nan 0.000 0.562 204 R N 0.000 120.677 120.500 0.294 0.000 2.786 204 R HA 0.000 4.341 4.340 0.001 0.000 0.208 204 R CA 0.000 56.224 56.100 0.206 0.000 0.921 204 R CB 0.000 30.219 30.300 -0.134 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535