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 2bba_1_A DATA FIRST_RESID 12 DATA SEQUENCE HHHHHEETLL NTKLETADLK WVTFPQVDGQ WEELSGLDEE QHSVRTYEVc DATA SEQUENCE DVQRAPGQAH WLRTGWVPRR GAVHVYATLR FTMLEcLSLP RAGRScKETF DATA SEQUENCE TVFYYESDAD TATALTPAWM ENPYIKVDTV AAEHLTRKRP GAEATGKVNV DATA SEQUENCE KTLRLGPLSK AGFYLAFQDQ GAcMALLSLH LFYKK 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.087 175.328 -0.402 0.000 0.993 12 H CA 0.000 55.898 56.048 -0.250 0.000 1.023 12 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 13 H N -0.119 118.866 119.070 -0.141 0.000 2.457 13 H HA -0.050 4.506 4.556 0.000 0.000 0.297 13 H C -0.444 174.617 175.328 -0.443 0.000 1.092 13 H CA 1.238 57.122 56.048 -0.273 0.000 1.309 13 H CB -0.034 29.566 29.762 -0.269 0.000 1.382 13 H HN 0.519 nan 8.280 nan 0.000 0.535 14 H N 1.034 119.640 119.070 -0.774 0.000 2.539 14 H HA 0.285 4.842 4.556 0.000 0.000 0.332 14 H C -0.415 174.759 175.328 -0.257 0.000 1.031 14 H CA -0.810 54.965 56.048 -0.455 0.000 1.206 14 H CB 0.932 30.444 29.762 -0.416 0.000 1.446 14 H HN 0.320 nan 8.280 nan 0.000 0.496 15 H N 4.924 124.003 119.070 0.015 0.000 2.767 15 H HA 0.110 4.666 4.556 0.000 0.000 0.316 15 H C 0.310 175.546 175.328 -0.153 0.000 1.059 15 H CA 0.237 56.072 56.048 -0.354 0.000 1.461 15 H CB 0.438 30.059 29.762 -0.235 0.000 1.475 15 H HN 0.802 nan 8.280 nan 0.000 0.531 16 H N 0.276 119.149 119.070 -0.329 0.000 2.967 16 H HA 0.326 4.882 4.556 0.000 0.000 0.318 16 H C -1.147 174.058 175.328 -0.206 0.000 1.375 16 H CA -0.933 54.993 56.048 -0.204 0.000 1.132 16 H CB 1.091 30.757 29.762 -0.159 0.000 1.848 16 H HN 0.482 nan 8.280 nan 0.000 0.524 17 E N 0.482 120.607 120.200 -0.125 0.000 2.266 17 E HA 0.290 4.640 4.350 0.000 0.000 0.277 17 E C -0.781 175.738 176.600 -0.135 0.000 1.018 17 E CA -0.549 55.743 56.400 -0.180 0.000 0.840 17 E CB 1.834 31.403 29.700 -0.218 0.000 1.082 17 E HN 0.447 nan 8.360 nan 0.000 0.395 18 E N 1.452 121.491 120.200 -0.268 0.000 2.199 18 E HA 0.197 4.547 4.350 0.000 0.000 0.265 18 E C -1.354 175.276 176.600 0.050 0.000 0.882 18 E CA -0.561 55.726 56.400 -0.188 0.000 0.759 18 E CB 1.401 30.742 29.700 -0.597 0.000 1.148 18 E HN 0.227 nan 8.360 nan 0.000 0.412 19 T N 5.278 119.953 114.554 0.202 0.000 2.851 19 T HA 0.193 4.544 4.350 0.000 0.000 0.298 19 T C 1.013 175.904 174.700 0.318 0.000 0.977 19 T CA -0.050 62.263 62.100 0.355 0.000 1.126 19 T CB 0.473 69.553 68.868 0.353 0.000 0.916 19 T HN 0.514 nan 8.240 nan 0.000 0.529 20 L N 2.469 123.907 121.223 0.357 0.000 2.425 20 L HA 0.439 4.779 4.340 0.000 0.000 0.215 20 L C -0.087 176.890 176.870 0.179 0.000 1.065 20 L CA 0.133 55.120 54.840 0.244 0.000 0.842 20 L CB 0.250 42.446 42.059 0.228 0.000 1.033 20 L HN 0.354 nan 8.230 nan 0.000 0.474 21 L N -0.123 121.250 121.223 0.250 0.000 2.611 21 L HA 0.484 4.824 4.340 0.000 0.000 0.260 21 L C -1.741 175.258 176.870 0.216 0.000 0.924 21 L CA -0.317 54.651 54.840 0.212 0.000 0.901 21 L CB 1.797 43.983 42.059 0.212 0.000 1.369 21 L HN -0.141 nan 8.230 nan 0.000 0.415 22 N N 1.682 120.432 118.700 0.083 0.000 2.577 22 N HA 0.245 4.985 4.740 0.000 0.000 0.275 22 N C 0.658 176.184 175.510 0.026 0.000 1.091 22 N CA 0.385 53.393 53.050 -0.071 0.000 0.843 22 N CB 1.598 39.848 38.487 -0.395 0.000 1.295 22 N HN 0.810 nan 8.380 nan 0.000 0.530 23 T N 0.706 115.323 114.554 0.105 0.000 2.803 23 T HA -0.136 4.214 4.350 0.000 0.000 0.269 23 T C 1.259 175.963 174.700 0.007 0.000 1.052 23 T CA 1.157 63.301 62.100 0.073 0.000 1.136 23 T CB -0.042 68.867 68.868 0.068 0.000 0.864 23 T HN 0.455 nan 8.240 nan 0.000 0.467 24 K N 0.737 121.138 120.400 0.002 0.000 2.362 24 K HA 0.172 4.493 4.320 0.000 0.000 0.200 24 K C 1.761 178.359 176.600 -0.003 0.000 1.046 24 K CA 0.708 56.993 56.287 -0.003 0.000 0.952 24 K CB -0.240 32.263 32.500 0.004 0.000 0.753 24 K HN 0.420 nan 8.250 nan 0.000 0.466 25 L N 0.537 121.754 121.223 -0.011 0.000 2.607 25 L HA 0.082 4.422 4.340 0.000 0.000 0.228 25 L C 0.502 177.374 176.870 0.004 0.000 1.123 25 L CA -0.251 54.587 54.840 -0.003 0.000 0.890 25 L CB 0.067 42.121 42.059 -0.009 0.000 1.103 25 L HN 0.044 nan 8.230 nan 0.000 0.468 26 E N 1.079 121.280 120.200 0.001 0.000 2.366 26 E HA -0.044 4.306 4.350 0.000 0.000 0.266 26 E C 1.145 177.736 176.600 -0.015 0.000 1.015 26 E CA 0.300 56.700 56.400 -0.001 0.000 0.906 26 E CB 0.889 30.579 29.700 -0.017 0.000 0.979 26 E HN 0.208 nan 8.360 nan 0.000 0.443 27 T N 1.214 115.763 114.554 -0.009 0.000 3.044 27 T HA 0.480 4.830 4.350 0.000 0.000 0.250 27 T C 0.839 175.527 174.700 -0.020 0.000 1.081 27 T CA 0.258 62.347 62.100 -0.017 0.000 1.040 27 T CB 0.344 69.204 68.868 -0.013 0.000 0.962 27 T HN 0.345 nan 8.240 nan 0.000 0.506 28 A N 1.322 124.133 122.820 -0.015 0.000 3.934 28 A HA 0.730 5.050 4.320 0.000 0.000 0.163 28 A C -1.089 176.477 177.584 -0.030 0.000 1.103 28 A CA -0.646 51.383 52.037 -0.015 0.000 1.170 28 A CB 0.183 19.185 19.000 0.004 0.000 1.564 28 A HN 0.302 nan 8.150 nan 0.000 0.705 29 D N -0.230 120.158 120.400 -0.020 0.000 2.181 29 D HA 0.497 5.137 4.640 0.000 0.000 0.248 29 D C 0.992 177.277 176.300 -0.023 0.000 1.020 29 D CA -0.367 53.606 54.000 -0.044 0.000 0.891 29 D CB 1.475 42.257 40.800 -0.030 0.000 1.187 29 D HN 0.311 nan 8.370 nan 0.000 0.443 30 L N 1.654 122.823 121.223 -0.091 0.000 2.141 30 L HA -0.144 4.196 4.340 0.000 0.000 0.209 30 L C 1.721 178.663 176.870 0.120 0.000 1.094 30 L CA 1.355 56.136 54.840 -0.098 0.000 0.763 30 L CB -0.686 41.074 42.059 -0.499 0.000 0.908 30 L HN 0.730 nan 8.230 nan 0.000 0.437 31 K N -1.422 119.077 120.400 0.165 0.000 3.160 31 K HA -0.212 4.108 4.320 0.000 0.000 0.280 31 K C -0.250 176.612 176.600 0.437 0.000 1.154 31 K CA 1.289 57.737 56.287 0.268 0.000 0.822 31 K CB -3.239 29.393 32.500 0.220 0.000 1.239 31 K HN 0.356 nan 8.250 nan 0.000 0.489 32 W N -0.699 120.745 121.300 0.240 0.000 2.150 32 W HA 0.509 5.169 4.660 0.000 0.000 0.341 32 W C 0.806 177.397 176.519 0.121 0.000 1.276 32 W CA -1.058 56.365 57.345 0.131 0.000 1.238 32 W CB 0.681 30.098 29.460 -0.072 0.000 1.128 32 W HN 0.229 nan 8.180 nan 0.000 0.581 33 V N 2.645 122.769 119.914 0.349 0.000 2.481 33 V HA 0.437 4.557 4.120 0.000 0.000 0.286 33 V C 0.439 176.707 176.094 0.290 0.000 1.042 33 V CA -0.622 61.867 62.300 0.315 0.000 0.928 33 V CB 1.022 33.046 31.823 0.335 0.000 0.986 33 V HN 0.560 nan 8.190 nan 0.000 0.462 34 T N 1.792 116.471 114.554 0.207 0.000 2.942 34 T HA 0.835 5.185 4.350 0.000 0.000 0.289 34 T C -1.019 173.662 174.700 -0.032 0.000 1.044 34 T CA -0.682 61.481 62.100 0.106 0.000 1.023 34 T CB 2.138 71.116 68.868 0.183 0.000 1.123 34 T HN 0.502 nan 8.240 nan 0.000 0.512 35 F N 1.916 121.620 119.950 -0.410 0.000 2.650 35 F HA 0.548 5.076 4.527 0.001 0.000 0.310 35 F C -2.497 173.159 175.800 -0.240 0.000 1.112 35 F CA -2.207 55.435 58.000 -0.596 0.000 0.986 35 F CB 2.394 40.337 39.000 -1.762 0.000 1.285 35 F HN 0.412 nan 8.300 nan 0.000 0.440 36 P HA 0.035 nan 4.420 nan 0.000 0.257 36 P C -0.906 176.111 177.300 -0.472 0.000 1.325 36 P CA 0.666 62.959 63.100 -1.346 0.000 0.850 36 P CB 0.261 31.210 31.700 -1.250 0.000 1.324 37 Q N -1.236 118.449 119.800 -0.192 0.000 2.470 37 Q HA -0.117 4.223 4.340 0.000 0.000 0.294 37 Q C 0.330 176.305 176.000 -0.042 0.000 1.356 37 Q CA 0.214 55.989 55.803 -0.047 0.000 0.805 37 Q CB -2.335 26.391 28.738 -0.020 0.000 1.157 37 Q HN 0.333 nan 8.270 nan 0.000 0.431 38 V N -4.041 115.861 119.914 -0.020 0.000 3.267 38 V HA 0.540 4.660 4.120 0.000 0.000 0.317 38 V C 0.477 176.596 176.094 0.042 0.000 1.131 38 V CA -0.947 61.351 62.300 -0.003 0.000 1.031 38 V CB 1.397 33.199 31.823 -0.034 0.000 1.159 38 V HN 0.069 nan 8.190 nan 0.000 0.454 39 D N 0.942 121.359 120.400 0.028 0.000 2.533 39 D HA 0.383 5.023 4.640 0.000 0.000 0.236 39 D C 1.208 177.532 176.300 0.040 0.000 1.137 39 D CA 2.158 56.170 54.000 0.020 0.000 0.867 39 D CB 0.623 41.429 40.800 0.010 0.000 1.170 39 D HN 1.490 nan 8.370 nan 0.000 0.474 40 G N 1.816 110.582 108.800 -0.057 0.000 2.175 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 40 G C 0.346 174.903 174.900 -0.571 0.000 0.982 40 G CA 0.377 45.352 45.100 -0.209 0.000 0.641 40 G HN 0.728 nan 8.290 nan 0.000 0.527 41 Q N -0.530 119.079 119.800 -0.318 0.000 2.414 41 Q HA 0.216 4.556 4.340 0.000 0.000 0.288 41 Q C 0.161 176.062 176.000 -0.166 0.000 1.086 41 Q CA -0.183 55.473 55.803 -0.244 0.000 0.943 41 Q CB 0.504 29.265 28.738 0.038 0.000 1.282 41 Q HN 0.417 nan 8.270 nan 0.000 0.438 42 W N 1.135 122.365 121.300 -0.117 0.000 2.314 42 W HA 0.002 4.663 4.660 0.001 0.000 0.339 42 W C 0.540 177.126 176.519 0.112 0.000 1.293 42 W CA 0.488 57.847 57.345 0.022 0.000 1.288 42 W CB 0.328 29.846 29.460 0.097 0.000 1.186 42 W HN 0.641 nan 8.180 nan 0.000 0.566 43 E N 2.294 122.735 120.200 0.401 0.000 2.222 43 E HA 0.146 4.496 4.350 0.000 0.000 0.267 43 E C -1.154 175.539 176.600 0.155 0.000 0.884 43 E CA -0.787 55.754 56.400 0.235 0.000 0.764 43 E CB 1.276 31.028 29.700 0.086 0.000 1.169 43 E HN 0.465 nan 8.360 nan 0.000 0.413 44 E N 4.129 124.290 120.200 -0.065 0.000 2.229 44 E HA 0.330 4.680 4.350 0.000 0.000 0.283 44 E C -1.238 175.197 176.600 -0.275 0.000 1.030 44 E CA -0.345 55.740 56.400 -0.524 0.000 0.836 44 E CB 0.671 30.011 29.700 -0.599 0.000 1.068 44 E HN 0.367 nan 8.360 nan 0.000 0.401 45 L N 2.704 123.760 121.223 -0.279 0.000 2.401 45 L HA 0.283 4.623 4.340 0.000 0.000 0.266 45 L C -0.184 176.593 176.870 -0.156 0.000 0.991 45 L CA -0.747 53.998 54.840 -0.157 0.000 0.818 45 L CB 2.143 44.146 42.059 -0.094 0.000 1.321 45 L HN 0.392 nan 8.230 nan 0.000 0.413 46 S N 0.542 116.177 115.700 -0.108 0.000 2.498 46 S HA 0.573 5.043 4.470 0.000 0.000 0.281 46 S C 0.147 174.709 174.600 -0.064 0.000 1.265 46 S CA 0.000 58.149 58.200 -0.085 0.000 1.071 46 S CB 0.082 63.245 63.200 -0.061 0.000 0.894 46 S HN 0.742 nan 8.310 nan 0.000 0.491 47 G N 3.478 112.243 108.800 -0.058 0.000 3.108 47 G HA2 0.696 4.656 3.960 0.000 0.000 0.268 47 G HA3 0.696 4.656 3.960 0.000 0.000 0.268 47 G C -1.444 173.443 174.900 -0.021 0.000 1.361 47 G CA -0.829 44.249 45.100 -0.036 0.000 1.047 47 G HN 0.695 nan 8.290 nan 0.000 0.540 48 L N 0.928 122.143 121.223 -0.014 0.000 2.365 48 L HA 0.375 4.715 4.340 0.000 0.000 0.273 48 L C -0.592 176.270 176.870 -0.012 0.000 1.000 48 L CA -1.042 53.794 54.840 -0.005 0.000 0.819 48 L CB 2.166 44.221 42.059 -0.008 0.000 1.284 48 L HN 0.769 nan 8.230 nan 0.000 0.418 49 D N 0.480 120.872 120.400 -0.013 0.000 2.511 49 D HA 0.080 4.720 4.640 0.000 0.000 0.276 49 D C 0.602 176.863 176.300 -0.064 0.000 1.220 49 D CA -0.433 53.549 54.000 -0.030 0.000 1.077 49 D CB 0.553 41.341 40.800 -0.021 0.000 1.126 49 D HN 0.489 nan 8.370 nan 0.000 0.583 50 E N -0.911 119.246 120.200 -0.072 0.000 2.333 50 E HA -0.126 4.224 4.350 0.000 0.000 0.198 50 E C 0.783 177.301 176.600 -0.136 0.000 1.007 50 E CA 0.783 57.132 56.400 -0.085 0.000 0.845 50 E CB -0.008 29.654 29.700 -0.064 0.000 0.766 50 E HN 0.514 nan 8.360 nan 0.000 0.507 51 E N -0.452 119.606 120.200 -0.238 0.000 2.476 51 E HA 0.028 4.378 4.350 0.000 0.000 0.196 51 E C 0.554 176.906 176.600 -0.413 0.000 1.029 51 E CA 0.492 56.649 56.400 -0.405 0.000 0.896 51 E CB 0.645 29.915 29.700 -0.717 0.000 1.012 51 E HN 0.252 nan 8.360 nan 0.000 0.475 52 Q N 0.510 120.190 119.800 -0.200 0.000 2.503 52 Q HA -0.183 4.157 4.340 0.000 0.000 0.267 52 Q C -0.547 175.496 176.000 0.072 0.000 1.030 52 Q CA 1.613 57.382 55.803 -0.058 0.000 1.041 52 Q CB -2.995 25.731 28.738 -0.021 0.000 1.406 52 Q HN 0.433 nan 8.270 nan 0.000 0.524 53 H N -0.122 118.938 119.070 -0.017 0.000 2.481 53 H HA 0.657 5.213 4.556 0.000 0.000 0.339 53 H C 0.345 175.659 175.328 -0.024 0.000 1.131 53 H CA -0.716 55.321 56.048 -0.019 0.000 1.301 53 H CB 1.775 31.526 29.762 -0.018 0.000 1.476 53 H HN 0.477 nan 8.280 nan 0.000 0.529 54 S N 1.549 117.308 115.700 0.098 0.000 2.531 54 S HA 0.333 4.803 4.470 0.000 0.000 0.279 54 S C 0.269 174.879 174.600 0.015 0.000 1.305 54 S CA -0.583 57.634 58.200 0.028 0.000 1.058 54 S CB 0.055 63.254 63.200 -0.003 0.000 0.899 54 S HN 0.487 nan 8.310 nan 0.000 0.493 55 V N 1.731 121.638 119.914 -0.011 0.000 3.007 55 V HA 0.707 4.828 4.120 0.000 0.000 0.311 55 V C -0.801 175.245 176.094 -0.080 0.000 1.120 55 V CA -1.455 60.826 62.300 -0.033 0.000 0.980 55 V CB 1.744 33.557 31.823 -0.016 0.000 1.033 55 V HN 0.583 nan 8.190 nan 0.000 0.429 56 R N 2.391 122.820 120.500 -0.119 0.000 2.390 56 R HA 0.709 5.050 4.340 0.000 0.000 0.291 56 R C 0.264 176.422 176.300 -0.237 0.000 1.070 56 R CA 0.239 56.213 56.100 -0.210 0.000 1.014 56 R CB 0.956 31.099 30.300 -0.262 0.000 1.007 56 R HN 1.193 nan 8.270 nan 0.000 0.466 57 T N -1.084 113.293 114.554 -0.295 0.000 2.865 57 T HA 0.641 4.991 4.350 0.000 0.000 0.294 57 T C -0.990 173.479 174.700 -0.384 0.000 1.119 57 T CA -0.698 61.268 62.100 -0.223 0.000 1.007 57 T CB 1.346 70.158 68.868 -0.094 0.000 1.225 57 T HN 0.368 nan 8.240 nan 0.000 0.515 58 Y N -0.092 120.177 120.300 -0.051 0.000 2.425 58 Y HA 0.622 5.172 4.550 0.000 0.000 0.344 58 Y C 0.278 176.323 175.900 0.241 0.000 0.969 58 Y CA -0.741 57.405 58.100 0.076 0.000 1.052 58 Y CB 2.295 40.749 38.460 -0.011 0.000 1.215 58 Y HN 0.738 nan 8.280 nan 0.000 0.451 59 E N 1.641 122.085 120.200 0.407 0.000 2.312 59 E HA 0.729 5.079 4.350 0.000 0.000 0.267 59 E C -1.661 174.976 176.600 0.062 0.000 0.894 59 E CA -1.163 55.364 56.400 0.212 0.000 0.773 59 E CB 3.410 33.147 29.700 0.062 0.000 1.241 59 E HN 0.304 nan 8.360 nan 0.000 0.432 60 V N 1.229 120.967 119.914 -0.294 0.000 2.851 60 V HA 0.431 4.551 4.120 0.000 0.000 0.307 60 V C -1.685 174.181 176.094 -0.380 0.000 1.129 60 V CA -0.376 61.584 62.300 -0.566 0.000 0.932 60 V CB 1.890 32.906 31.823 -1.344 0.000 1.024 60 V HN 0.932 nan 8.190 nan 0.000 0.426 61 c N 5.065 123.487 118.600 -0.296 0.000 3.104 61 c HA 0.420 4.990 4.570 0.000 0.000 0.206 61 c C -0.647 173.357 174.090 -0.143 0.000 1.429 61 c CA -0.568 55.653 56.329 -0.181 0.000 1.105 61 c CB -0.937 41.504 42.510 -0.116 0.000 1.904 61 c HN 0.943 nan 8.230 nan 0.000 0.626 62 D N 1.169 121.477 120.400 -0.153 0.000 2.500 62 D HA 0.338 4.978 4.640 0.000 0.000 0.219 62 D C 1.044 177.329 176.300 -0.026 0.000 1.137 62 D CA 0.268 54.228 54.000 -0.068 0.000 0.946 62 D CB 0.865 41.665 40.800 0.000 0.000 1.022 62 D HN 0.496 nan 8.370 nan 0.000 0.518 63 V N 0.121 120.018 119.914 -0.029 0.000 3.562 63 V HA 0.283 4.403 4.120 0.000 0.000 0.270 63 V C 1.630 177.718 176.094 -0.010 0.000 1.418 63 V CA 0.898 63.188 62.300 -0.017 0.000 1.033 63 V CB -0.104 31.707 31.823 -0.020 0.000 0.820 63 V HN 0.319 nan 8.190 nan 0.000 0.441 64 Q N 1.010 120.803 119.800 -0.012 0.000 2.388 64 Q HA 0.252 4.592 4.340 0.000 0.000 0.204 64 Q C 2.350 178.347 176.000 -0.005 0.000 0.946 64 Q CA 2.154 57.952 55.803 -0.008 0.000 0.880 64 Q CB -0.713 28.019 28.738 -0.011 0.000 0.997 64 Q HN 0.752 nan 8.270 nan 0.000 0.552 65 R N 0.451 120.948 120.500 -0.004 0.000 2.061 65 R HA 0.604 4.945 4.340 0.000 0.000 0.230 65 R C 1.672 177.975 176.300 0.004 0.000 1.140 65 R CA 1.834 57.934 56.100 0.000 0.000 0.940 65 R CB -0.665 29.636 30.300 0.002 0.000 0.839 65 R HN 1.292 nan 8.270 nan 0.000 0.429 66 A N 0.117 122.944 122.820 0.012 0.000 3.127 66 A HA 0.562 4.882 4.320 0.000 0.000 0.319 66 A C -2.237 175.351 177.584 0.007 0.000 1.104 66 A CA -0.812 51.229 52.037 0.006 0.000 0.802 66 A CB 1.376 20.377 19.000 0.001 0.000 1.193 66 A HN 0.245 nan 8.150 nan 0.000 0.479 67 P HA -0.044 nan 4.420 nan 0.000 0.230 67 P C 1.240 178.534 177.300 -0.010 0.000 1.158 67 P CA 1.580 64.680 63.100 -0.001 0.000 0.769 67 P CB 0.201 31.900 31.700 -0.001 0.000 0.807 68 G N -0.718 108.072 108.800 -0.017 0.000 3.042 68 G HA2 -0.033 3.927 3.960 0.000 0.000 0.212 68 G HA3 -0.033 3.927 3.960 0.000 0.000 0.212 68 G C 0.586 175.456 174.900 -0.051 0.000 1.166 68 G CA 0.034 45.121 45.100 -0.022 0.000 0.767 68 G HN 0.258 nan 8.290 nan 0.000 0.546 69 Q N 1.472 121.216 119.800 -0.093 0.000 2.293 69 Q HA 0.584 4.924 4.340 0.000 0.000 0.263 69 Q C 0.142 175.946 176.000 -0.327 0.000 1.002 69 Q CA -0.309 55.368 55.803 -0.210 0.000 0.910 69 Q CB 1.019 29.591 28.738 -0.277 0.000 1.185 69 Q HN 0.164 nan 8.270 nan 0.000 0.401 70 A N 5.225 127.905 122.820 -0.233 0.000 2.388 70 A HA 0.403 4.723 4.320 0.000 0.000 0.257 70 A C -0.891 176.498 177.584 -0.324 0.000 1.095 70 A CA -0.284 51.640 52.037 -0.189 0.000 0.791 70 A CB 0.315 19.331 19.000 0.026 0.000 1.029 70 A HN 0.850 nan 8.150 nan 0.000 0.489 71 H N 0.752 119.811 119.070 -0.017 0.000 2.658 71 H HA 0.315 4.871 4.556 0.000 0.000 0.337 71 H C -1.558 173.961 175.328 0.318 0.000 1.009 71 H CA -0.273 55.835 56.048 0.101 0.000 1.231 71 H CB 1.069 30.757 29.762 -0.123 0.000 1.508 71 H HN 0.785 nan 8.280 nan 0.000 0.517 72 W N 2.953 124.494 121.300 0.403 0.000 2.570 72 W HA 0.475 5.135 4.660 0.000 0.000 0.337 72 W C -0.559 176.031 176.519 0.118 0.000 1.067 72 W CA -0.742 56.776 57.345 0.289 0.000 1.229 72 W CB 1.370 30.832 29.460 0.004 0.000 1.355 72 W HN 0.315 nan 8.180 nan 0.000 0.555 73 L N 3.538 124.915 121.223 0.256 0.000 2.438 73 L HA 0.572 4.912 4.340 0.000 0.000 0.270 73 L C -0.898 176.080 176.870 0.179 0.000 0.972 73 L CA -1.031 53.753 54.840 -0.094 0.000 0.831 73 L CB 1.505 43.006 42.059 -0.930 0.000 1.273 73 L HN 0.500 nan 8.230 nan 0.000 0.405 74 R N 2.375 122.983 120.500 0.180 0.000 2.599 74 R HA 0.670 5.010 4.340 0.000 0.000 0.295 74 R C -0.446 175.692 176.300 -0.270 0.000 0.963 74 R CA -0.155 55.982 56.100 0.061 0.000 0.883 74 R CB 1.557 31.979 30.300 0.203 0.000 1.171 74 R HN 0.843 nan 8.270 nan 0.000 0.450 75 T N 0.722 114.934 114.554 -0.570 0.000 2.766 75 T HA 0.331 4.681 4.350 0.000 0.000 0.295 75 T C 0.897 175.467 174.700 -0.217 0.000 1.024 75 T CA -0.325 61.157 62.100 -1.031 0.000 1.018 75 T CB 0.962 69.382 68.868 -0.747 0.000 1.002 75 T HN 0.637 nan 8.240 nan 0.000 0.532 76 G N -0.772 107.992 108.800 -0.060 0.000 2.716 76 G HA2 0.277 4.238 3.960 0.000 0.000 0.251 76 G HA3 0.277 4.238 3.960 0.000 0.000 0.251 76 G C -0.875 174.090 174.900 0.108 0.000 1.224 76 G CA -0.964 44.252 45.100 0.193 0.000 0.891 76 G HN 0.844 nan 8.290 nan 0.000 0.561 77 W N 0.817 122.028 121.300 -0.148 0.000 2.303 77 W HA 0.440 5.101 4.660 0.000 0.000 0.318 77 W C -0.425 175.821 176.519 -0.456 0.000 1.362 77 W CA -0.496 56.483 57.345 -0.610 0.000 1.234 77 W CB 0.696 29.846 29.460 -0.516 0.000 1.248 77 W HN 0.204 nan 8.180 nan 0.000 0.546 78 V N 9.954 129.200 119.914 -1.113 0.000 2.311 78 V HA 0.232 4.353 4.120 0.000 0.000 0.275 78 V C -1.903 173.391 176.094 -1.334 0.000 1.022 78 V CA -2.139 59.515 62.300 -1.076 0.000 0.830 78 V CB 0.955 32.051 31.823 -1.212 0.000 1.012 78 V HN 0.425 nan 8.190 nan 0.000 0.452 79 P HA 0.135 nan 4.420 nan 0.000 0.267 79 P C 0.584 177.596 177.300 -0.481 0.000 1.205 79 P CA -0.186 62.390 63.100 -0.874 0.000 0.765 79 P CB 0.427 31.805 31.700 -0.536 0.000 0.828 80 R N 3.792 124.083 120.500 -0.349 0.000 2.276 80 R HA 0.149 4.490 4.340 0.000 0.000 0.196 80 R C 0.601 176.723 176.300 -0.296 0.000 0.961 80 R CA -0.141 55.838 56.100 -0.202 0.000 1.024 80 R CB -0.110 30.126 30.300 -0.108 0.000 0.940 80 R HN 0.253 nan 8.270 nan 0.000 0.480 81 R N -0.831 119.538 120.500 -0.218 0.000 3.895 81 R HA -0.210 4.130 4.340 0.000 0.000 0.431 81 R C 1.253 177.432 176.300 -0.203 0.000 0.241 81 R CA 1.215 57.217 56.100 -0.162 0.000 1.369 81 R CB -1.838 28.407 30.300 -0.093 0.000 1.017 81 R HN 0.439 nan 8.270 nan 0.000 0.556 82 G N 0.324 109.003 108.800 -0.202 0.000 2.848 82 G HA2 0.323 4.283 3.960 0.000 0.000 0.208 82 G HA3 0.323 4.283 3.960 0.000 0.000 0.208 82 G C 0.246 175.003 174.900 -0.237 0.000 1.152 82 G CA 0.487 45.502 45.100 -0.142 0.000 0.789 82 G HN 0.752 nan 8.290 nan 0.000 0.531 83 A N -0.042 122.480 122.820 -0.498 0.000 2.488 83 A HA 0.490 4.810 4.320 0.000 0.000 0.249 83 A C 1.215 178.631 177.584 -0.280 0.000 1.083 83 A CA -0.242 51.508 52.037 -0.478 0.000 0.768 83 A CB 0.983 19.536 19.000 -0.745 0.000 1.017 83 A HN 0.123 nan 8.150 nan 0.000 0.496 84 V N 3.192 122.994 119.914 -0.187 0.000 2.685 84 V HA 0.068 4.188 4.120 0.000 0.000 0.244 84 V C 0.733 176.513 176.094 -0.524 0.000 1.054 84 V CA 1.024 63.157 62.300 -0.277 0.000 1.076 84 V CB -0.575 31.147 31.823 -0.169 0.000 0.725 84 V HN 0.824 nan 8.190 nan 0.000 0.467 85 H N -0.782 118.169 119.070 -0.198 0.000 2.572 85 H HA 0.633 5.189 4.556 0.000 0.000 0.359 85 H C -1.158 173.947 175.328 -0.371 0.000 1.134 85 H CA -0.421 55.428 56.048 -0.331 0.000 1.187 85 H CB 2.564 32.119 29.762 -0.344 0.000 1.597 85 H HN 0.017 nan 8.280 nan 0.000 0.524 86 V N 3.589 123.240 119.914 -0.439 0.000 2.555 86 V HA 0.202 4.322 4.120 0.000 0.000 0.302 86 V C -0.840 174.877 176.094 -0.629 0.000 1.038 86 V CA -0.776 61.282 62.300 -0.403 0.000 0.887 86 V CB 1.491 33.085 31.823 -0.381 0.000 0.991 86 V HN 0.579 nan 8.190 nan 0.000 0.434 87 Y N 2.163 122.171 120.300 -0.486 0.000 2.323 87 Y HA 0.680 5.230 4.550 0.000 0.000 0.331 87 Y C 0.495 176.114 175.900 -0.468 0.000 1.092 87 Y CA -0.522 57.215 58.100 -0.605 0.000 1.150 87 Y CB 1.666 39.453 38.460 -1.122 0.000 1.200 87 Y HN 0.672 nan 8.280 nan 0.000 0.472 88 A N 2.499 125.277 122.820 -0.069 0.000 2.323 88 A HA 0.560 4.880 4.320 0.000 0.000 0.305 88 A C -0.597 177.113 177.584 0.211 0.000 1.275 88 A CA -0.662 51.435 52.037 0.100 0.000 0.804 88 A CB 0.151 19.220 19.000 0.115 0.000 1.152 88 A HN 0.679 nan 8.150 nan 0.000 0.487 89 T N 3.841 118.575 114.554 0.301 0.000 2.744 89 T HA 0.504 4.854 4.350 0.000 0.000 0.291 89 T C -0.174 174.743 174.700 0.360 0.000 0.957 89 T CA 0.140 62.438 62.100 0.331 0.000 1.002 89 T CB 0.101 69.180 68.868 0.351 0.000 0.919 89 T HN 0.460 nan 8.240 nan 0.000 0.468 90 L N 4.408 125.857 121.223 0.376 0.000 2.322 90 L HA 0.587 4.928 4.340 0.000 0.000 0.281 90 L C 0.436 177.579 176.870 0.455 0.000 1.014 90 L CA -0.837 54.266 54.840 0.437 0.000 0.815 90 L CB 1.424 43.803 42.059 0.533 0.000 1.247 90 L HN 0.379 nan 8.230 nan 0.000 0.421 91 R N 3.971 124.694 120.500 0.373 0.000 2.494 91 R HA 0.734 5.074 4.340 0.000 0.000 0.305 91 R C -1.321 175.161 176.300 0.302 0.000 0.959 91 R CA -0.592 55.661 56.100 0.255 0.000 0.864 91 R CB 1.955 32.342 30.300 0.144 0.000 1.159 91 R HN 0.519 nan 8.270 nan 0.000 0.446 92 F N -2.031 117.983 119.950 0.107 0.000 2.678 92 F HA 0.484 5.011 4.527 0.000 0.000 0.308 92 F C -1.092 174.754 175.800 0.077 0.000 1.118 92 F CA -0.991 57.049 58.000 0.067 0.000 0.959 92 F CB 1.621 40.642 39.000 0.034 0.000 1.305 92 F HN 0.144 nan 8.300 nan 0.000 0.443 93 T N 3.315 117.965 114.554 0.161 0.000 2.867 93 T HA 0.602 4.952 4.350 0.000 0.000 0.282 93 T C -0.941 173.899 174.700 0.233 0.000 1.000 93 T CA -0.313 61.848 62.100 0.102 0.000 1.042 93 T CB 1.372 70.280 68.868 0.066 0.000 0.973 93 T HN 0.719 nan 8.240 nan 0.000 0.465 94 M N 4.373 124.095 119.600 0.204 0.000 2.142 94 M HA 0.434 4.915 4.480 0.000 0.000 0.299 94 M C -1.430 174.944 176.300 0.123 0.000 0.960 94 M CA -0.962 54.469 55.300 0.219 0.000 0.920 94 M CB 0.828 33.629 32.600 0.335 0.000 1.541 94 M HN 0.334 nan 8.290 nan 0.000 0.429 95 L N 3.189 124.461 121.223 0.082 0.000 2.426 95 L HA 0.243 4.584 4.340 0.000 0.000 0.271 95 L C 0.577 177.479 176.870 0.053 0.000 1.169 95 L CA 0.341 55.212 54.840 0.052 0.000 0.836 95 L CB 0.744 42.819 42.059 0.027 0.000 1.112 95 L HN 0.771 nan 8.230 nan 0.000 0.465 96 E N 1.770 121.996 120.200 0.044 0.000 2.406 96 E HA -0.045 4.305 4.350 0.000 0.000 0.258 96 E C 0.750 177.366 176.600 0.027 0.000 1.043 96 E CA -0.418 56.005 56.400 0.037 0.000 0.929 96 E CB 0.786 30.505 29.700 0.031 0.000 0.969 96 E HN 0.699 nan 8.360 nan 0.000 0.462 97 c N 4.709 123.325 118.600 0.026 0.000 2.401 97 c HA -0.181 4.390 4.570 0.000 0.000 0.276 97 c C 2.453 176.551 174.090 0.013 0.000 1.233 97 c CA 0.458 56.797 56.329 0.018 0.000 1.753 97 c CB -0.845 41.676 42.510 0.018 0.000 2.029 97 c HN 0.780 nan 8.230 nan 0.000 0.478 98 L N 0.474 121.705 121.223 0.014 0.000 2.261 98 L HA -0.132 4.209 4.340 0.000 0.000 0.216 98 L C 2.371 179.247 176.870 0.009 0.000 1.114 98 L CA 1.123 55.970 54.840 0.011 0.000 0.777 98 L CB -0.515 41.551 42.059 0.012 0.000 0.910 98 L HN 0.319 nan 8.230 nan 0.000 0.440 99 S N -0.375 115.331 115.700 0.011 0.000 2.561 99 S HA 0.138 4.609 4.470 0.000 0.000 0.225 99 S C 0.758 175.360 174.600 0.004 0.000 0.977 99 S CA 0.288 58.493 58.200 0.008 0.000 0.926 99 S CB -0.081 63.125 63.200 0.010 0.000 0.769 99 S HN 0.199 nan 8.310 nan 0.000 0.533 100 L N 3.571 124.796 121.223 0.003 0.000 2.265 100 L HA 0.370 4.711 4.340 0.000 0.000 0.289 100 L C -2.417 174.451 176.870 -0.002 0.000 1.033 100 L CA -2.233 52.606 54.840 -0.002 0.000 0.814 100 L CB 0.710 42.766 42.059 -0.004 0.000 1.203 100 L HN -0.092 nan 8.230 nan 0.000 0.423 101 P HA 0.076 nan 4.420 nan 0.000 0.268 101 P C 0.596 177.893 177.300 -0.004 0.000 1.204 101 P CA 0.051 63.149 63.100 -0.003 0.000 0.768 101 P CB 0.764 32.462 31.700 -0.004 0.000 0.842 102 R N 0.253 120.752 120.500 -0.003 0.000 3.932 102 R HA -0.173 4.167 4.340 0.000 0.000 0.318 102 R C 0.796 177.093 176.300 -0.004 0.000 1.219 102 R CA 1.445 57.543 56.100 -0.003 0.000 0.889 102 R CB -2.834 27.464 30.300 -0.004 0.000 1.309 102 R HN 0.947 nan 8.270 nan 0.000 0.537 103 A N -0.650 122.168 122.820 -0.004 0.000 2.507 103 A HA 0.646 4.966 4.320 0.000 0.000 0.235 103 A C 1.375 178.959 177.584 0.000 0.000 1.070 103 A CA 0.666 52.702 52.037 -0.003 0.000 0.768 103 A CB 0.209 19.209 19.000 -0.001 0.000 1.011 103 A HN 1.986 nan 8.150 nan 0.000 0.502 104 G N -1.008 107.793 108.800 0.001 0.000 3.262 104 G HA2 0.520 4.480 3.960 0.000 0.000 0.229 104 G HA3 0.520 4.480 3.960 0.000 0.000 0.229 104 G C 0.927 175.830 174.900 0.004 0.000 1.280 104 G CA 0.408 45.509 45.100 0.003 0.000 0.951 104 G HN 1.191 nan 8.290 nan 0.000 0.589 105 R N -0.570 119.933 120.500 0.005 0.000 2.152 105 R HA 0.066 4.407 4.340 0.000 0.000 0.232 105 R C 2.501 178.805 176.300 0.007 0.000 1.117 105 R CA 2.343 58.447 56.100 0.006 0.000 0.981 105 R CB -1.184 29.119 30.300 0.006 0.000 0.870 105 R HN 0.567 nan 8.270 nan 0.000 0.451 106 S N -0.982 114.722 115.700 0.006 0.000 2.527 106 S HA 0.019 4.489 4.470 0.000 0.000 0.222 106 S C 0.964 175.568 174.600 0.008 0.000 0.985 106 S CA 0.274 58.478 58.200 0.007 0.000 0.921 106 S CB -1.207 61.995 63.200 0.004 0.000 0.772 106 S HN 0.775 nan 8.310 nan 0.000 0.529 107 c N 3.379 121.983 118.600 0.007 0.000 2.657 107 c HA 0.416 4.986 4.570 0.000 0.000 0.420 107 c C 0.031 174.131 174.090 0.016 0.000 1.323 107 c CA -0.347 55.987 56.329 0.009 0.000 1.894 107 c CB -0.484 42.031 42.510 0.007 0.000 2.681 107 c HN 0.330 nan 8.230 nan 0.000 0.613 108 K N 3.624 124.036 120.400 0.020 0.000 2.350 108 K HA 0.410 4.731 4.320 0.000 0.000 0.241 108 K C -0.370 176.259 176.600 0.048 0.000 0.994 108 K CA -0.430 55.876 56.287 0.032 0.000 0.839 108 K CB 1.386 33.905 32.500 0.032 0.000 1.244 108 K HN 0.705 nan 8.250 nan 0.000 0.443 109 E N 0.565 120.804 120.200 0.065 0.000 3.157 109 E HA 0.107 4.458 4.350 0.000 0.000 0.203 109 E C -0.618 176.066 176.600 0.139 0.000 0.982 109 E CA -0.191 56.269 56.400 0.100 0.000 1.217 109 E CB 1.009 30.763 29.700 0.089 0.000 1.123 109 E HN 0.683 nan 8.360 nan 0.000 0.457 110 T N -2.002 112.629 114.554 0.129 0.000 2.841 110 T HA 0.727 5.077 4.350 0.000 0.000 0.296 110 T C -0.735 174.088 174.700 0.205 0.000 1.166 110 T CA -0.969 61.203 62.100 0.121 0.000 1.007 110 T CB 1.390 70.270 68.868 0.021 0.000 1.253 110 T HN 0.137 nan 8.240 nan 0.000 0.511 111 F N -1.495 118.426 119.950 -0.048 0.000 2.645 111 F HA 0.822 5.349 4.527 0.000 0.000 0.310 111 F C -1.039 174.745 175.800 -0.027 0.000 1.102 111 F CA -1.071 56.919 58.000 -0.015 0.000 0.952 111 F CB 1.521 40.537 39.000 0.026 0.000 1.326 111 F HN 0.635 nan 8.300 nan 0.000 0.456 112 T N 2.036 116.597 114.554 0.011 0.000 2.829 112 T HA 0.626 4.976 4.350 0.000 0.000 0.280 112 T C -0.934 173.686 174.700 -0.134 0.000 0.999 112 T CA -0.644 61.325 62.100 -0.218 0.000 0.983 112 T CB 1.843 70.583 68.868 -0.215 0.000 0.968 112 T HN 0.566 nan 8.240 nan 0.000 0.446 113 V N 4.064 123.777 119.914 -0.335 0.000 2.435 113 V HA 0.645 4.765 4.120 0.000 0.000 0.290 113 V C -0.898 174.958 176.094 -0.396 0.000 1.030 113 V CA -0.664 61.521 62.300 -0.191 0.000 0.881 113 V CB 0.794 32.577 31.823 -0.066 0.000 0.983 113 V HN 0.782 nan 8.190 nan 0.000 0.445 114 F N 3.745 123.681 119.950 -0.023 0.000 2.611 114 F HA 0.782 5.309 4.527 0.000 0.000 0.324 114 F C -0.337 175.614 175.800 0.250 0.000 1.061 114 F CA -0.866 57.209 58.000 0.126 0.000 0.954 114 F CB 1.937 41.032 39.000 0.158 0.000 1.301 114 F HN 0.589 nan 8.300 nan 0.000 0.482 115 Y N -0.219 120.330 120.300 0.414 0.000 2.609 115 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 115 Y C -2.224 173.938 175.900 0.436 0.000 1.058 115 Y CA -1.799 56.532 58.100 0.384 0.000 1.055 115 Y CB 1.756 40.294 38.460 0.131 0.000 1.292 115 Y HN 0.598 nan 8.280 nan 0.000 0.476 116 Y N 1.097 121.514 120.300 0.196 0.000 2.401 116 Y HA 0.427 4.978 4.550 0.001 0.000 0.330 116 Y C -1.331 174.673 175.900 0.172 0.000 1.071 116 Y CA -1.230 56.806 58.100 -0.107 0.000 1.049 116 Y CB 2.005 40.147 38.460 -0.531 0.000 1.239 116 Y HN 0.828 nan 8.280 nan 0.000 0.437 117 E N 3.464 123.289 120.200 -0.625 0.000 2.266 117 E HA 0.583 4.933 4.350 0.000 0.000 0.277 117 E C -0.830 175.489 176.600 -0.470 0.000 1.018 117 E CA -0.580 55.637 56.400 -0.305 0.000 0.840 117 E CB 1.397 30.978 29.700 -0.198 0.000 1.082 117 E HN 0.599 nan 8.360 nan 0.000 0.395 118 S N 1.147 116.853 115.700 0.011 0.000 2.564 118 S HA 0.252 4.722 4.470 0.000 0.000 0.274 118 S C -0.174 174.568 174.600 0.236 0.000 1.124 118 S CA -0.899 57.363 58.200 0.104 0.000 0.869 118 S CB 1.686 65.029 63.200 0.239 0.000 1.105 118 S HN 0.379 nan 8.310 nan 0.000 0.472 119 D N 0.891 121.351 120.400 0.101 0.000 2.355 119 D HA 0.445 5.085 4.640 0.000 0.000 0.218 119 D C 0.617 176.952 176.300 0.058 0.000 1.004 119 D CA 0.967 55.041 54.000 0.122 0.000 0.880 119 D CB 0.659 41.482 40.800 0.037 0.000 0.911 119 D HN 0.805 nan 8.370 nan 0.000 0.528 120 A N -0.108 122.555 122.820 -0.262 0.000 2.581 120 A HA 0.338 4.659 4.320 0.000 0.000 0.290 120 A C -1.425 175.321 177.584 -1.396 0.000 1.119 120 A CA -0.664 50.855 52.037 -0.863 0.000 0.670 120 A CB 1.243 19.980 19.000 -0.438 0.000 1.280 120 A HN -0.132 nan 8.150 nan 0.000 0.425 121 D N 1.265 120.770 120.400 -1.491 0.000 2.558 121 D HA 0.313 4.953 4.640 0.000 0.000 0.221 121 D C 1.130 177.215 176.300 -0.358 0.000 1.143 121 D CA 0.734 54.143 54.000 -0.984 0.000 1.010 121 D CB 0.027 40.487 40.800 -0.566 0.000 1.068 121 D HN 0.506 nan 8.370 nan 0.000 0.511 122 T N -0.741 113.671 114.554 -0.237 0.000 3.054 122 T HA 0.445 4.795 4.350 0.000 0.000 0.255 122 T C 0.985 175.620 174.700 -0.108 0.000 1.035 122 T CA -0.215 61.799 62.100 -0.144 0.000 0.941 122 T CB 0.262 69.046 68.868 -0.139 0.000 1.026 122 T HN 0.284 nan 8.240 nan 0.000 0.533 123 A N 2.310 125.075 122.820 -0.092 0.000 2.466 123 A HA 0.545 4.865 4.320 0.000 0.000 0.238 123 A C 0.919 178.407 177.584 -0.161 0.000 1.074 123 A CA 0.161 52.036 52.037 -0.270 0.000 0.774 123 A CB -0.020 18.620 19.000 -0.600 0.000 1.015 123 A HN 0.679 nan 8.150 nan 0.000 0.498 124 T N -2.717 111.732 114.554 -0.176 0.000 2.693 124 T HA 0.637 4.987 4.350 0.000 0.000 0.278 124 T C 1.081 175.781 174.700 -0.000 0.000 0.994 124 T CA 0.081 62.139 62.100 -0.068 0.000 1.033 124 T CB 0.993 69.822 68.868 -0.065 0.000 1.342 124 T HN 1.399 nan 8.240 nan 0.000 0.538 125 A N -0.270 122.603 122.820 0.089 0.000 2.019 125 A HA 0.225 4.545 4.320 0.000 0.000 0.219 125 A C 2.004 179.797 177.584 0.349 0.000 1.164 125 A CA 1.114 53.290 52.037 0.231 0.000 0.644 125 A CB -0.961 18.159 19.000 0.199 0.000 0.805 125 A HN 0.716 nan 8.150 nan 0.000 0.449 126 L N -0.919 120.383 121.223 0.131 0.000 2.731 126 L HA 0.169 4.509 4.340 0.000 0.000 0.240 126 L C 0.519 177.212 176.870 -0.295 0.000 1.120 126 L CA 0.547 55.416 54.840 0.049 0.000 0.913 126 L CB 0.423 42.493 42.059 0.018 0.000 1.213 126 L HN 0.452 nan 8.230 nan 0.000 0.515 127 T N -3.418 110.898 114.554 -0.398 0.000 2.903 127 T HA 0.522 4.873 4.350 0.000 0.000 0.299 127 T C -2.955 171.344 174.700 -0.669 0.000 1.093 127 T CA -2.189 59.583 62.100 -0.547 0.000 1.002 127 T CB 2.084 70.740 68.868 -0.354 0.000 1.127 127 T HN -0.331 nan 8.240 nan 0.000 0.488 128 P HA 0.291 nan 4.420 nan 0.000 0.265 128 P C 0.049 176.803 177.300 -0.909 0.000 1.187 128 P CA -0.100 62.496 63.100 -0.839 0.000 0.766 128 P CB -0.080 30.943 31.700 -1.127 0.000 0.820 129 A N 3.054 125.453 122.820 -0.701 0.000 2.587 129 A HA -0.058 4.262 4.320 0.000 0.000 0.235 129 A C -0.227 176.974 177.584 -0.639 0.000 1.044 129 A CA -0.028 51.651 52.037 -0.596 0.000 0.754 129 A CB -0.526 18.240 19.000 -0.390 0.000 0.968 129 A HN 0.561 nan 8.150 nan 0.000 0.509 130 W N 2.947 123.804 121.300 -0.738 0.000 1.606 130 W HA 0.487 5.147 4.660 0.001 0.000 0.455 130 W C 0.456 176.277 176.519 -1.162 0.000 0.711 130 W CA 0.065 56.672 57.345 -1.229 0.000 1.876 130 W CB -0.382 28.139 29.460 -1.565 0.000 1.776 130 W HN 0.696 nan 8.180 nan 0.000 0.229 131 M N -1.353 117.874 119.600 -0.621 0.000 2.660 131 M HA 0.299 4.779 4.480 0.000 0.000 0.281 131 M C -0.891 175.323 176.300 -0.143 0.000 1.131 131 M CA -0.996 54.161 55.300 -0.238 0.000 0.858 131 M CB 1.521 34.056 32.600 -0.108 0.000 1.732 131 M HN -0.008 nan 8.290 nan 0.000 0.516 132 E N 1.818 122.007 120.200 -0.019 0.000 2.465 132 E HA 0.092 4.442 4.350 0.000 0.000 0.260 132 E C -0.857 175.764 176.600 0.036 0.000 0.980 132 E CA 0.905 57.370 56.400 0.108 0.000 0.927 132 E CB 0.082 29.955 29.700 0.288 0.000 0.934 132 E HN 0.782 nan 8.360 nan 0.000 0.459 133 N N 3.821 122.528 118.700 0.011 0.000 2.471 133 N HA -0.128 4.612 4.740 0.000 0.000 0.286 133 N C -2.275 173.131 175.510 -0.175 0.000 1.327 133 N CA 0.211 53.220 53.050 -0.068 0.000 0.657 133 N CB -0.239 38.230 38.487 -0.030 0.000 0.901 133 N HN 0.502 nan 8.380 nan 0.000 0.531 134 P HA -0.130 nan 4.420 nan 0.000 0.221 134 P C 0.039 177.141 177.300 -0.330 0.000 1.155 134 P CA 1.010 63.829 63.100 -0.468 0.000 0.812 134 P CB 0.173 31.241 31.700 -1.053 0.000 0.801 135 Y N 0.633 120.775 120.300 -0.263 0.000 2.597 135 Y HA 0.039 4.589 4.550 0.000 0.000 0.336 135 Y C 1.452 177.406 175.900 0.090 0.000 1.216 135 Y CA 0.330 58.385 58.100 -0.076 0.000 1.463 135 Y CB -0.193 38.151 38.460 -0.194 0.000 1.303 135 Y HN -0.162 nan 8.280 nan 0.000 0.576 136 I N 4.414 125.109 120.570 0.208 0.000 2.315 136 I HA 0.158 4.328 4.170 0.000 0.000 0.291 136 I C 0.025 176.290 176.117 0.247 0.000 1.006 136 I CA -0.752 60.590 61.300 0.070 0.000 1.265 136 I CB 0.908 38.682 38.000 -0.377 0.000 1.387 136 I HN 0.453 nan 8.210 nan 0.000 0.475 137 K N 5.393 125.928 120.400 0.225 0.000 2.383 137 K HA 0.211 4.531 4.320 0.000 0.000 0.286 137 K C 0.294 176.842 176.600 -0.086 0.000 1.051 137 K CA -0.228 56.011 56.287 -0.080 0.000 0.974 137 K CB 1.115 33.568 32.500 -0.079 0.000 0.968 137 K HN 0.524 nan 8.250 nan 0.000 0.475 138 V N 2.705 122.526 119.914 -0.156 0.000 2.436 138 V HA 0.056 4.176 4.120 0.000 0.000 0.240 138 V C 0.189 176.209 176.094 -0.123 0.000 1.040 138 V CA 0.802 63.067 62.300 -0.059 0.000 1.052 138 V CB -0.173 31.645 31.823 -0.008 0.000 0.707 138 V HN 0.940 nan 8.190 nan 0.000 0.469 139 D N -2.025 118.244 120.400 -0.219 0.000 2.745 139 D HA 0.229 4.870 4.640 0.000 0.000 0.221 139 D C -0.987 175.140 176.300 -0.288 0.000 1.237 139 D CA -0.245 53.634 54.000 -0.201 0.000 0.781 139 D CB 1.705 42.416 40.800 -0.149 0.000 1.575 139 D HN 0.019 nan 8.370 nan 0.000 0.482 140 T N 1.971 116.384 114.554 -0.235 0.000 2.723 140 T HA 0.373 4.723 4.350 0.000 0.000 0.297 140 T C -0.033 174.513 174.700 -0.256 0.000 0.925 140 T CA -0.360 61.590 62.100 -0.249 0.000 1.030 140 T CB 0.578 69.357 68.868 -0.148 0.000 0.905 140 T HN 0.163 nan 8.240 nan 0.000 0.502 141 V N 3.784 123.430 119.914 -0.446 0.000 2.432 141 V HA 0.564 4.684 4.120 0.000 0.000 0.271 141 V C 0.664 176.634 176.094 -0.207 0.000 1.046 141 V CA -0.727 61.326 62.300 -0.411 0.000 0.945 141 V CB 0.651 31.960 31.823 -0.857 0.000 0.992 141 V HN 1.022 nan 8.190 nan 0.000 0.471 142 A N 4.429 127.240 122.820 -0.016 0.000 2.269 142 A HA 0.903 5.223 4.320 0.000 0.000 0.319 142 A C 0.163 177.892 177.584 0.242 0.000 1.110 142 A CA -0.317 51.771 52.037 0.085 0.000 0.847 142 A CB 1.156 20.183 19.000 0.045 0.000 1.161 142 A HN 1.232 nan 8.150 nan 0.000 0.497 143 A N 0.013 122.981 122.820 0.246 0.000 2.273 143 A HA 0.605 4.925 4.320 0.000 0.000 0.315 143 A C 0.762 178.383 177.584 0.061 0.000 1.256 143 A CA 0.385 52.586 52.037 0.272 0.000 0.851 143 A CB 0.138 19.350 19.000 0.353 0.000 1.172 143 A HN 1.316 nan 8.150 nan 0.000 0.508 144 E N 1.337 121.493 120.200 -0.073 0.000 2.204 144 E HA -0.083 4.267 4.350 0.000 0.000 0.194 144 E C 0.390 176.727 176.600 -0.439 0.000 0.989 144 E CA 1.277 57.498 56.400 -0.298 0.000 0.824 144 E CB -0.376 29.029 29.700 -0.492 0.000 0.756 144 E HN 0.794 nan 8.360 nan 0.000 0.477 145 H N -0.881 118.194 119.070 0.009 0.000 2.638 145 H HA 0.503 5.059 4.556 0.000 0.000 0.317 145 H C -0.703 174.631 175.328 0.009 0.000 1.006 145 H CA -0.811 55.233 56.048 -0.007 0.000 1.222 145 H CB 0.942 30.677 29.762 -0.045 0.000 1.419 145 H HN 0.159 nan 8.280 nan 0.000 0.489 146 L N 2.626 123.917 121.223 0.113 0.000 2.307 146 L HA 0.272 4.612 4.340 0.000 0.000 0.282 146 L C 0.715 177.628 176.870 0.072 0.000 1.051 146 L CA -0.579 54.314 54.840 0.088 0.000 0.804 146 L CB 1.396 43.494 42.059 0.066 0.000 1.197 146 L HN 0.440 nan 8.230 nan 0.000 0.431 147 T N 3.168 117.758 114.554 0.060 0.000 2.832 147 T HA 0.390 4.740 4.350 0.000 0.000 0.296 147 T C 0.064 174.783 174.700 0.031 0.000 0.968 147 T CA -0.353 61.770 62.100 0.038 0.000 1.107 147 T CB 0.534 69.421 68.868 0.031 0.000 0.916 147 T HN 0.457 nan 8.240 nan 0.000 0.517 148 R N 2.079 122.592 120.500 0.023 0.000 2.664 148 R HA 0.684 5.024 4.340 0.000 0.000 0.286 148 R C -0.464 175.842 176.300 0.011 0.000 0.967 148 R CA -0.971 55.140 56.100 0.018 0.000 0.933 148 R CB 1.771 32.081 30.300 0.017 0.000 1.146 148 R HN 0.464 nan 8.270 nan 0.000 0.468 149 K N 1.796 122.201 120.400 0.008 0.000 2.535 149 K HA 0.360 4.680 4.320 0.000 0.000 0.251 149 K C -1.547 175.055 176.600 0.004 0.000 0.942 149 K CA -0.887 55.403 56.287 0.004 0.000 0.798 149 K CB 1.705 34.206 32.500 0.002 0.000 1.267 149 K HN 0.426 nan 8.250 nan 0.000 0.434 150 R N 4.101 124.602 120.500 0.002 0.000 2.637 150 R HA 0.534 4.874 4.340 0.000 0.000 0.291 150 R C -2.633 173.667 176.300 0.000 0.000 0.963 150 R CA -1.927 54.174 56.100 0.002 0.000 0.901 150 R CB 1.008 31.309 30.300 0.002 0.000 1.160 150 R HN 0.389 nan 8.270 nan 0.000 0.457 151 P HA 0.128 nan 4.420 nan 0.000 0.264 151 P C 0.183 177.482 177.300 -0.001 0.000 1.193 151 P CA 0.960 64.059 63.100 -0.001 0.000 0.763 151 P CB 0.804 32.504 31.700 -0.001 0.000 0.810 152 G N 1.432 110.231 108.800 -0.002 0.000 2.217 152 G HA2 -0.059 3.901 3.960 0.000 0.000 0.246 152 G HA3 -0.059 3.901 3.960 0.000 0.000 0.246 152 G C 0.176 175.075 174.900 -0.003 0.000 0.990 152 G CA 0.101 45.200 45.100 -0.002 0.000 0.627 152 G HN 0.927 nan 8.290 nan 0.000 0.522 153 A N -0.624 122.195 122.820 -0.003 0.000 2.384 153 A HA 0.978 5.299 4.320 0.000 0.000 0.312 153 A C 0.119 177.702 177.584 -0.003 0.000 1.113 153 A CA 1.053 53.088 52.037 -0.003 0.000 0.779 153 A CB 0.914 19.913 19.000 -0.002 0.000 1.307 153 A HN 1.834 nan 8.150 nan 0.000 0.436 154 E N 0.165 120.363 120.200 -0.004 0.000 2.392 154 E HA 0.499 4.849 4.350 0.000 0.000 0.264 154 E C 0.466 177.064 176.600 -0.003 0.000 1.024 154 E CA -0.091 56.306 56.400 -0.005 0.000 0.903 154 E CB 0.336 30.032 29.700 -0.006 0.000 0.963 154 E HN 2.091 nan 8.360 nan 0.000 0.432 155 A N 1.999 124.817 122.820 -0.003 0.000 2.483 155 A HA 0.546 4.866 4.320 0.000 0.000 0.238 155 A C 0.799 178.381 177.584 -0.003 0.000 1.070 155 A CA 0.605 52.641 52.037 -0.001 0.000 0.770 155 A CB -0.075 18.925 19.000 -0.000 0.000 1.008 155 A HN 1.397 nan 8.150 nan 0.000 0.497 156 T N -0.822 113.732 114.554 -0.000 0.000 2.893 156 T HA 0.819 5.169 4.350 0.000 0.000 0.293 156 T C -0.210 174.491 174.700 0.000 0.000 1.027 156 T CA -0.021 62.078 62.100 -0.003 0.000 0.988 156 T CB 1.773 70.640 68.868 -0.001 0.000 1.043 156 T HN 2.210 nan 8.240 nan 0.000 0.461 157 G N 1.430 110.225 108.800 -0.009 0.000 2.338 157 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 157 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 157 G C -2.030 172.844 174.900 -0.044 0.000 1.461 157 G CA -1.102 43.994 45.100 -0.008 0.000 0.817 157 G HN 0.795 nan 8.290 nan 0.000 0.556 158 K N -0.418 119.942 120.400 -0.068 0.000 2.221 158 K HA 0.704 5.025 4.320 0.000 0.000 0.243 158 K C -0.258 176.253 176.600 -0.148 0.000 0.968 158 K CA -0.850 55.335 56.287 -0.171 0.000 0.846 158 K CB 2.757 35.011 32.500 -0.410 0.000 1.141 158 K HN 0.290 nan 8.250 nan 0.000 0.434 159 V N 2.566 122.378 119.914 -0.170 0.000 2.649 159 V HA 0.082 4.202 4.120 0.000 0.000 0.292 159 V C 0.153 176.126 176.094 -0.202 0.000 1.055 159 V CA -0.568 61.637 62.300 -0.159 0.000 1.023 159 V CB 0.838 32.596 31.823 -0.107 0.000 0.992 159 V HN 0.695 nan 8.190 nan 0.000 0.480 160 N N 2.125 120.617 118.700 -0.347 0.000 2.487 160 N HA 0.561 5.302 4.740 0.000 0.000 0.292 160 N C -0.998 174.307 175.510 -0.342 0.000 1.108 160 N CA -0.275 52.522 53.050 -0.421 0.000 0.956 160 N CB 2.515 40.345 38.487 -1.095 0.000 1.176 160 N HN 0.439 nan 8.380 nan 0.000 0.484 161 V N 1.358 121.230 119.914 -0.069 0.000 2.709 161 V HA 0.496 4.616 4.120 0.000 0.000 0.308 161 V C -1.221 175.004 176.094 0.220 0.000 1.062 161 V CA -0.577 61.789 62.300 0.110 0.000 0.901 161 V CB 1.994 33.878 31.823 0.101 0.000 1.003 161 V HN 0.647 nan 8.190 nan 0.000 0.425 162 K N 3.321 123.922 120.400 0.335 0.000 2.482 162 K HA 0.705 5.026 4.320 0.000 0.000 0.251 162 K C -1.016 175.738 176.600 0.257 0.000 0.936 162 K CA -0.146 56.317 56.287 0.293 0.000 0.791 162 K CB 2.197 34.911 32.500 0.356 0.000 1.213 162 K HN 0.711 nan 8.250 nan 0.000 0.428 163 T N 4.766 119.439 114.554 0.199 0.000 2.779 163 T HA 0.516 4.866 4.350 0.000 0.000 0.280 163 T C -0.564 174.226 174.700 0.151 0.000 0.987 163 T CA -0.625 61.593 62.100 0.197 0.000 0.966 163 T CB 0.356 69.351 68.868 0.211 0.000 0.933 163 T HN 0.364 nan 8.240 nan 0.000 0.442 164 L N 2.783 124.074 121.223 0.114 0.000 2.334 164 L HA 0.640 4.980 4.340 0.000 0.000 0.273 164 L C 0.370 177.203 176.870 -0.062 0.000 1.013 164 L CA -1.065 53.793 54.840 0.030 0.000 0.816 164 L CB 1.811 43.876 42.059 0.010 0.000 1.278 164 L HN 0.381 nan 8.230 nan 0.000 0.431 165 R N 2.916 123.331 120.500 -0.141 0.000 2.295 165 R HA 0.648 4.988 4.340 0.000 0.000 0.324 165 R C -1.478 174.627 176.300 -0.324 0.000 0.968 165 R CA -0.538 55.338 56.100 -0.373 0.000 0.837 165 R CB 0.923 31.015 30.300 -0.348 0.000 1.133 165 R HN 0.578 nan 8.270 nan 0.000 0.450 166 L N 4.226 125.167 121.223 -0.470 0.000 2.317 166 L HA 0.776 5.116 4.340 0.000 0.000 0.281 166 L C 0.525 177.078 176.870 -0.529 0.000 1.024 166 L CA -0.511 53.958 54.840 -0.619 0.000 0.810 166 L CB 1.924 43.365 42.059 -1.030 0.000 1.240 166 L HN 0.999 nan 8.230 nan 0.000 0.427 167 G N 2.647 111.196 108.800 -0.419 0.000 2.334 167 G HA2 0.021 3.981 3.960 0.000 0.000 0.315 167 G HA3 0.021 3.981 3.960 0.000 0.000 0.315 167 G C -3.148 171.638 174.900 -0.191 0.000 1.284 167 G CA -0.971 43.886 45.100 -0.406 0.000 0.985 167 G HN 0.463 nan 8.290 nan 0.000 0.504 168 P HA 0.518 nan 4.420 nan 0.000 0.275 168 P C -0.269 176.834 177.300 -0.328 0.000 1.227 168 P CA -0.137 62.639 63.100 -0.541 0.000 0.781 168 P CB 0.896 32.399 31.700 -0.329 0.000 0.906 169 L N 2.002 122.999 121.223 -0.376 0.000 2.343 169 L HA 0.364 4.704 4.340 0.000 0.000 0.275 169 L C 1.366 178.124 176.870 -0.187 0.000 1.056 169 L CA -0.168 54.514 54.840 -0.264 0.000 0.804 169 L CB 1.535 43.396 42.059 -0.331 0.000 1.203 169 L HN 0.539 nan 8.230 nan 0.000 0.440 170 S N -0.713 114.909 115.700 -0.130 0.000 2.648 170 S HA 0.227 4.697 4.470 0.000 0.000 0.270 170 S C 0.360 174.919 174.600 -0.069 0.000 1.080 170 S CA -0.586 57.556 58.200 -0.097 0.000 1.159 170 S CB 0.386 63.536 63.200 -0.083 0.000 1.091 170 S HN 0.514 nan 8.310 nan 0.000 0.605 171 K N 0.824 121.189 120.400 -0.060 0.000 2.148 171 K HA 0.727 5.048 4.320 0.000 0.000 0.239 171 K C 1.272 177.874 176.600 0.004 0.000 1.018 171 K CA 0.046 56.321 56.287 -0.020 0.000 0.923 171 K CB 0.647 33.133 32.500 -0.023 0.000 1.117 171 K HN 0.140 nan 8.250 nan 0.000 0.477 172 A N 0.603 123.469 122.820 0.076 0.000 1.972 172 A HA 0.029 4.349 4.320 0.000 0.000 0.219 172 A C 0.909 178.420 177.584 -0.122 0.000 1.169 172 A CA 1.865 53.947 52.037 0.076 0.000 0.635 172 A CB -0.318 18.840 19.000 0.263 0.000 0.810 172 A HN 0.751 nan 8.150 nan 0.000 0.446 173 G N -2.633 106.100 108.800 -0.111 0.000 2.606 173 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 173 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 173 G C -0.940 173.791 174.900 -0.282 0.000 1.360 173 G CA -0.209 44.456 45.100 -0.726 0.000 0.783 173 G HN 0.851 nan 8.290 nan 0.000 0.484 174 F N -2.123 117.430 119.950 -0.663 0.000 2.686 174 F HA 0.803 5.330 4.527 0.000 0.000 0.311 174 F C -2.027 173.549 175.800 -0.373 0.000 1.128 174 F CA -1.951 55.863 58.000 -0.310 0.000 0.946 174 F CB 1.247 40.174 39.000 -0.123 0.000 1.336 174 F HN 0.476 nan 8.300 nan 0.000 0.457 175 Y N 1.784 122.239 120.300 0.259 0.000 2.409 175 Y HA 0.678 5.228 4.550 0.001 0.000 0.339 175 Y C -0.655 175.437 175.900 0.320 0.000 1.033 175 Y CA -1.075 57.136 58.100 0.186 0.000 1.094 175 Y CB 1.740 40.323 38.460 0.205 0.000 1.210 175 Y HN 0.606 nan 8.280 nan 0.000 0.456 176 L N 2.497 123.878 121.223 0.264 0.000 2.334 176 L HA 0.861 5.201 4.340 0.000 0.000 0.275 176 L C -0.436 176.354 176.870 -0.134 0.000 1.036 176 L CA -0.525 54.370 54.840 0.092 0.000 0.807 176 L CB 1.334 43.355 42.059 -0.064 0.000 1.231 176 L HN 0.792 nan 8.230 nan 0.000 0.438 177 A N 3.131 125.801 122.820 -0.251 0.000 2.475 177 A HA 0.821 5.142 4.320 0.000 0.000 0.301 177 A C -1.665 175.677 177.584 -0.402 0.000 1.059 177 A CA -0.402 51.480 52.037 -0.258 0.000 0.710 177 A CB 0.961 19.829 19.000 -0.221 0.000 1.288 177 A HN 0.420 nan 8.150 nan 0.000 0.408 178 F N 0.577 120.650 119.950 0.205 0.000 2.507 178 F HA 0.577 5.104 4.527 0.000 0.000 0.325 178 F C 0.340 176.220 175.800 0.134 0.000 1.116 178 F CA -0.287 57.845 58.000 0.219 0.000 0.930 178 F CB 2.314 41.370 39.000 0.094 0.000 1.146 178 F HN 0.638 nan 8.300 nan 0.000 0.447 179 Q N 2.902 122.794 119.800 0.153 0.000 2.333 179 Q HA 0.321 4.662 4.340 0.000 0.000 0.265 179 Q C -1.735 174.319 176.000 0.090 0.000 0.989 179 Q CA -0.715 54.897 55.803 -0.319 0.000 0.842 179 Q CB 1.869 30.095 28.738 -0.854 0.000 1.262 179 Q HN 0.793 nan 8.270 nan 0.000 0.451 180 D N 2.649 123.118 120.400 0.116 0.000 2.185 180 D HA 0.204 4.845 4.640 0.000 0.000 0.247 180 D C -1.269 175.016 176.300 -0.026 0.000 1.027 180 D CA -0.233 53.799 54.000 0.054 0.000 0.861 180 D CB 1.326 42.043 40.800 -0.139 0.000 1.202 180 D HN 0.440 nan 8.370 nan 0.000 0.453 181 Q N 2.873 122.666 119.800 -0.012 0.000 2.878 181 Q HA 0.444 4.784 4.340 0.000 0.000 0.232 181 Q C -0.169 175.828 176.000 -0.006 0.000 0.893 181 Q CA -0.148 55.642 55.803 -0.022 0.000 0.742 181 Q CB 0.627 29.351 28.738 -0.023 0.000 1.354 181 Q HN 0.885 nan 8.270 nan 0.000 0.466 182 G N 1.462 110.259 108.800 -0.005 0.000 2.136 182 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 182 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 182 G C -0.014 174.879 174.900 -0.012 0.000 0.989 182 G CA 0.196 45.293 45.100 -0.006 0.000 0.682 182 G HN 0.801 nan 8.290 nan 0.000 0.522 183 A N -1.438 121.365 122.820 -0.028 0.000 2.282 183 A HA 0.842 5.163 4.320 0.000 0.000 0.324 183 A C 0.332 177.871 177.584 -0.074 0.000 1.119 183 A CA 0.006 52.030 52.037 -0.022 0.000 0.880 183 A CB 1.854 20.863 19.000 0.016 0.000 1.294 183 A HN 1.700 nan 8.150 nan 0.000 0.493 184 c N 1.790 120.362 118.600 -0.048 0.000 2.547 184 c HA 0.742 5.313 4.570 0.000 0.000 0.327 184 c C -0.651 173.418 174.090 -0.035 0.000 1.076 184 c CA -0.441 55.847 56.329 -0.069 0.000 1.390 184 c CB -1.329 41.159 42.510 -0.037 0.000 1.918 184 c HN 0.866 nan 8.230 nan 0.000 0.438 185 M N 4.358 123.912 119.600 -0.077 0.000 2.569 185 M HA 0.869 5.349 4.480 0.000 0.000 0.279 185 M C -1.089 175.216 176.300 0.008 0.000 1.253 185 M CA -0.431 54.864 55.300 -0.009 0.000 0.867 185 M CB 1.994 34.575 32.600 -0.033 0.000 1.727 185 M HN 0.505 nan 8.290 nan 0.000 0.467 186 A N 2.419 125.285 122.820 0.078 0.000 2.304 186 A HA 0.728 5.048 4.320 0.000 0.000 0.314 186 A C -1.335 176.327 177.584 0.130 0.000 1.187 186 A CA -0.647 51.453 52.037 0.104 0.000 0.810 186 A CB 1.157 20.200 19.000 0.071 0.000 1.183 186 A HN 0.881 nan 8.150 nan 0.000 0.487 187 L N 4.090 125.390 121.223 0.130 0.000 2.295 187 L HA 0.342 4.682 4.340 0.000 0.000 0.288 187 L C 0.485 177.402 176.870 0.080 0.000 1.079 187 L CA 0.113 54.988 54.840 0.058 0.000 0.830 187 L CB 0.023 42.018 42.059 -0.107 0.000 1.200 187 L HN 0.790 nan 8.230 nan 0.000 0.438 188 L N 2.887 124.172 121.223 0.102 0.000 2.249 188 L HA 0.195 4.535 4.340 0.000 0.000 0.207 188 L C 0.567 177.478 176.870 0.069 0.000 1.090 188 L CA 0.579 55.460 54.840 0.068 0.000 0.802 188 L CB -0.302 41.796 42.059 0.065 0.000 0.947 188 L HN 0.812 nan 8.230 nan 0.000 0.453 189 S N -0.773 115.000 115.700 0.121 0.000 2.552 189 S HA 0.566 5.037 4.470 0.000 0.000 0.272 189 S C -1.338 173.405 174.600 0.239 0.000 1.150 189 S CA -0.883 57.407 58.200 0.149 0.000 0.849 189 S CB 2.227 65.507 63.200 0.134 0.000 1.113 189 S HN -0.015 nan 8.310 nan 0.000 0.458 190 L N 1.771 123.174 121.223 0.300 0.000 2.385 190 L HA 0.677 5.017 4.340 0.000 0.000 0.273 190 L C -1.173 175.946 176.870 0.414 0.000 0.990 190 L CA -0.119 54.964 54.840 0.405 0.000 0.821 190 L CB 1.766 44.153 42.059 0.547 0.000 1.279 190 L HN 1.063 nan 8.230 nan 0.000 0.412 191 H N 5.174 124.436 119.070 0.319 0.000 2.906 191 H HA 0.553 5.109 4.556 0.000 0.000 0.324 191 H C -1.506 174.048 175.328 0.376 0.000 0.973 191 H CA -0.868 55.377 56.048 0.328 0.000 1.321 191 H CB 1.244 31.191 29.762 0.309 0.000 1.535 191 H HN 0.639 nan 8.280 nan 0.000 0.518 192 L N 6.857 128.423 121.223 0.573 0.000 2.289 192 L HA 0.399 4.739 4.340 0.000 0.000 0.285 192 L C -0.861 176.284 176.870 0.459 0.000 1.049 192 L CA -0.728 54.338 54.840 0.378 0.000 0.804 192 L CB 0.636 42.890 42.059 0.326 0.000 1.195 192 L HN 0.507 nan 8.230 nan 0.000 0.428 193 F N 1.954 122.046 119.950 0.237 0.000 2.686 193 F HA 0.738 5.265 4.527 0.000 0.000 0.311 193 F C -1.135 174.867 175.800 0.337 0.000 1.128 193 F CA -1.367 56.761 58.000 0.212 0.000 0.946 193 F CB 1.284 40.271 39.000 -0.022 0.000 1.336 193 F HN 0.376 nan 8.300 nan 0.000 0.457 194 Y N -1.280 119.206 120.300 0.310 0.000 2.638 194 Y HA 0.864 5.415 4.550 0.000 0.000 0.339 194 Y C -0.801 175.261 175.900 0.270 0.000 1.084 194 Y CA -1.582 56.663 58.100 0.241 0.000 1.068 194 Y CB 0.732 39.258 38.460 0.110 0.000 1.294 194 Y HN 0.947 nan 8.280 nan 0.000 0.480 195 K N 2.364 122.942 120.400 0.298 0.000 2.248 195 K HA 0.494 4.814 4.320 0.000 0.000 0.281 195 K C -0.984 175.700 176.600 0.140 0.000 1.054 195 K CA -0.781 55.581 56.287 0.126 0.000 0.903 195 K CB 0.881 33.513 32.500 0.220 0.000 1.077 195 K HN 0.833 nan 8.250 nan 0.000 0.474 196 K N 0.000 120.287 120.400 -0.188 0.000 2.780 196 K HA 0.000 4.320 4.320 0.000 0.000 0.191 196 K CA 0.000 56.291 56.287 0.006 0.000 0.838 196 K CB 0.000 32.208 32.500 -0.487 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543