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 2x5q_1_B DATA FIRST_RESID 7 DATA SEQUENCE WEEQVFLPIT NSISSEDNNQ IKIGSSVSIE YNQNGQHVSQ IDDKGLHNIL DATA SEQUENCE VLTGYAIDES TGELVPTFDP CDYVKGILIS GKILKGNHFK IIGIPSNKLY DATA SEQUENCE IIRKKDVHGN ITFSLPIXXX XXXTYQVDLR DKVTSFVSLD RDVAKTIVDN DATA SEQUENCE VLAKIYAKIY NSLNKEQKDK LYRDVEEIFN YYSIKS 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 7 W HA 0.000 nan 4.660 nan 0.000 0.303 7 W C 0.000 176.547 176.519 0.046 0.000 1.175 7 W CA 0.000 57.373 57.345 0.047 0.000 1.226 7 W CB 0.000 29.498 29.460 0.063 0.000 1.126 8 E N 1.584 121.985 120.200 0.335 0.000 2.408 8 E HA 0.107 4.456 4.350 -0.001 0.000 0.259 8 E C -0.091 176.643 176.600 0.225 0.000 1.110 8 E CA -0.294 56.234 56.400 0.213 0.000 0.929 8 E CB 0.625 30.421 29.700 0.160 0.000 0.971 8 E HN 0.269 nan 8.360 nan 0.000 0.438 9 E N 1.965 122.258 120.200 0.154 0.000 2.414 9 E HA -0.049 4.301 4.350 -0.001 0.000 0.263 9 E C -0.200 176.487 176.600 0.144 0.000 1.000 9 E CA 0.119 56.602 56.400 0.137 0.000 0.914 9 E CB 0.523 30.276 29.700 0.089 0.000 0.948 9 E HN 0.253 nan 8.360 nan 0.000 0.444 10 Q N 0.963 120.859 119.800 0.160 0.000 2.241 10 Q HA 0.532 4.872 4.340 -0.001 0.000 0.262 10 Q C -0.375 175.740 176.000 0.190 0.000 1.014 10 Q CA -0.884 55.016 55.803 0.161 0.000 0.885 10 Q CB 2.065 30.872 28.738 0.115 0.000 1.311 10 Q HN 0.435 nan 8.270 nan 0.000 0.461 11 V N -1.836 118.179 119.914 0.168 0.000 2.735 11 V HA 0.564 4.684 4.120 -0.001 0.000 0.310 11 V C -0.784 175.437 176.094 0.211 0.000 1.061 11 V CA -1.133 61.281 62.300 0.189 0.000 0.913 11 V CB 1.605 33.493 31.823 0.107 0.000 1.005 11 V HN 0.640 nan 8.190 nan 0.000 0.428 12 F N 4.774 124.799 119.950 0.125 0.000 2.444 12 F HA 0.609 5.136 4.527 -0.001 0.000 0.360 12 F C -0.249 175.555 175.800 0.006 0.000 1.106 12 F CA -0.820 57.216 58.000 0.060 0.000 1.170 12 F CB 0.963 40.030 39.000 0.112 0.000 1.113 12 F HN 0.679 nan 8.300 nan 0.000 0.521 13 L N 9.791 130.705 121.223 -0.514 0.000 2.264 13 L HA 0.512 4.852 4.340 -0.001 0.000 0.287 13 L C -2.460 173.930 176.870 -0.801 0.000 1.039 13 L CA -2.126 52.421 54.840 -0.487 0.000 0.829 13 L CB 0.744 42.609 42.059 -0.323 0.000 1.211 13 L HN 0.449 nan 8.230 nan 0.000 0.427 14 P HA 0.111 nan 4.420 nan 0.000 0.271 14 P C -0.878 176.125 177.300 -0.495 0.000 1.216 14 P CA -0.108 62.624 63.100 -0.613 0.000 0.776 14 P CB 0.599 32.123 31.700 -0.294 0.000 0.881 15 I N 3.155 123.419 120.570 -0.510 0.000 2.306 15 I HA 0.265 4.435 4.170 -0.001 0.000 0.288 15 I C 0.943 176.761 176.117 -0.498 0.000 1.036 15 I CA 0.038 60.998 61.300 -0.566 0.000 1.221 15 I CB 0.311 37.676 38.000 -1.058 0.000 1.385 15 I HN 0.390 nan 8.210 nan 0.000 0.472 16 T N 1.846 116.119 114.554 -0.468 0.000 2.888 16 T HA 0.362 4.712 4.350 -0.001 0.000 0.288 16 T C 0.879 175.480 174.700 -0.165 0.000 1.063 16 T CA -0.745 61.042 62.100 -0.522 0.000 1.010 16 T CB 1.772 70.252 68.868 -0.647 0.000 1.214 16 T HN 0.395 nan 8.240 nan 0.000 0.533 17 N N 0.380 119.091 118.700 0.019 0.000 2.519 17 N HA -0.024 4.716 4.740 -0.001 0.000 0.186 17 N C 1.140 176.638 175.510 -0.020 0.000 1.062 17 N CA 0.721 53.788 53.050 0.029 0.000 0.910 17 N CB -0.150 38.383 38.487 0.078 0.000 0.958 17 N HN 0.550 nan 8.380 nan 0.000 0.445 18 S N 0.364 116.031 115.700 -0.054 0.000 2.539 18 S HA 0.197 4.667 4.470 -0.001 0.000 0.221 18 S C 0.947 175.504 174.600 -0.073 0.000 0.987 18 S CA -0.542 57.628 58.200 -0.051 0.000 0.929 18 S CB 0.476 63.653 63.200 -0.038 0.000 0.832 18 S HN 0.346 nan 8.310 nan 0.000 0.492 19 I N 1.136 121.641 120.570 -0.108 0.000 2.823 19 I HA 0.632 4.801 4.170 -0.001 0.000 0.290 19 I C -0.111 175.950 176.117 -0.092 0.000 1.091 19 I CA -0.282 60.948 61.300 -0.116 0.000 1.365 19 I CB 1.156 39.054 38.000 -0.170 0.000 1.427 19 I HN 0.116 nan 8.210 nan 0.000 0.583 20 S N 2.691 118.343 115.700 -0.080 0.000 2.552 20 S HA 0.362 4.831 4.470 -0.001 0.000 0.272 20 S C -0.640 173.929 174.600 -0.052 0.000 1.150 20 S CA -0.842 57.320 58.200 -0.063 0.000 0.849 20 S CB 1.139 64.312 63.200 -0.045 0.000 1.113 20 S HN 0.931 nan 8.310 nan 0.000 0.458 21 S N 0.403 116.077 115.700 -0.044 0.000 2.549 21 S HA 0.410 4.879 4.470 -0.001 0.000 0.279 21 S C -0.313 174.282 174.600 -0.009 0.000 1.321 21 S CA -0.039 58.151 58.200 -0.018 0.000 1.054 21 S CB -0.021 63.167 63.200 -0.019 0.000 0.899 21 S HN 0.670 nan 8.310 nan 0.000 0.497 22 E N 1.863 122.065 120.200 0.004 0.000 2.359 22 E HA 0.262 4.611 4.350 -0.001 0.000 0.266 22 E C -1.387 175.208 176.600 -0.008 0.000 0.920 22 E CA -0.989 55.407 56.400 -0.006 0.000 0.788 22 E CB 0.982 30.674 29.700 -0.013 0.000 1.279 22 E HN 0.587 nan 8.360 nan 0.000 0.438 23 D N 1.884 122.274 120.400 -0.016 0.000 2.487 23 D HA 0.039 4.679 4.640 -0.001 0.000 0.243 23 D C -0.777 175.499 176.300 -0.041 0.000 1.154 23 D CA 0.870 54.858 54.000 -0.021 0.000 0.876 23 D CB 0.051 40.839 40.800 -0.020 0.000 1.161 23 D HN 0.336 nan 8.370 nan 0.000 0.478 24 N N 3.188 121.858 118.700 -0.050 0.000 2.729 24 N HA -0.187 4.553 4.740 -0.001 0.000 0.259 24 N C -0.833 174.576 175.510 -0.167 0.000 1.119 24 N CA 0.196 53.194 53.050 -0.086 0.000 0.679 24 N CB -1.332 37.111 38.487 -0.073 0.000 0.892 24 N HN 0.501 nan 8.380 nan 0.000 0.558 25 N N -1.655 116.908 118.700 -0.229 0.000 2.747 25 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 25 N C -0.800 174.368 175.510 -0.570 0.000 1.107 25 N CA 1.090 53.745 53.050 -0.658 0.000 0.707 25 N CB -0.848 37.189 38.487 -0.750 0.000 1.054 25 N HN 0.768 nan 8.380 nan 0.000 0.555 26 Q N -0.182 119.534 119.800 -0.140 0.000 2.365 26 Q HA 0.796 5.136 4.340 -0.001 0.000 0.269 26 Q C 0.086 176.131 176.000 0.076 0.000 1.061 26 Q CA -0.345 55.442 55.803 -0.028 0.000 0.816 26 Q CB 2.133 30.844 28.738 -0.045 0.000 1.325 26 Q HN 0.284 nan 8.270 nan 0.000 0.446 27 I N 1.069 121.678 120.570 0.066 0.000 2.389 27 I HA 0.406 4.576 4.170 -0.001 0.000 0.288 27 I C -0.355 175.748 176.117 -0.023 0.000 0.999 27 I CA -0.748 60.559 61.300 0.011 0.000 1.129 27 I CB 1.315 39.299 38.000 -0.027 0.000 1.288 27 I HN 0.530 nan 8.210 nan 0.000 0.444 28 K N 5.677 126.058 120.400 -0.032 0.000 2.349 28 K HA 0.414 4.733 4.320 -0.001 0.000 0.289 28 K C 0.364 176.929 176.600 -0.058 0.000 1.064 28 K CA -0.327 55.938 56.287 -0.037 0.000 0.947 28 K CB 0.645 33.127 32.500 -0.031 0.000 1.007 28 K HN 0.712 nan 8.250 nan 0.000 0.478 29 I N 2.582 123.116 120.570 -0.059 0.000 2.494 29 I HA 0.112 4.282 4.170 -0.001 0.000 0.250 29 I C 1.281 177.359 176.117 -0.065 0.000 1.112 29 I CA 0.815 62.065 61.300 -0.083 0.000 1.438 29 I CB -0.895 37.055 38.000 -0.083 0.000 1.111 29 I HN 0.811 nan 8.210 nan 0.000 0.431 30 G N -0.232 108.545 108.800 -0.038 0.000 2.561 30 G HA2 0.268 4.228 3.960 -0.001 0.000 0.310 30 G HA3 0.268 4.228 3.960 -0.001 0.000 0.310 30 G C 0.380 175.273 174.900 -0.012 0.000 1.292 30 G CA 0.437 45.522 45.100 -0.025 0.000 0.811 30 G HN 0.028 nan 8.290 nan 0.000 0.482 31 S N -0.977 114.720 115.700 -0.005 0.000 2.447 31 S HA 0.018 4.487 4.470 -0.001 0.000 0.233 31 S C 1.711 176.314 174.600 0.006 0.000 1.006 31 S CA 2.056 60.256 58.200 0.000 0.000 0.957 31 S CB 0.020 63.222 63.200 0.003 0.000 0.773 31 S HN 0.432 nan 8.310 nan 0.000 0.507 32 S N 0.033 115.739 115.700 0.010 0.000 2.523 32 S HA 0.406 4.875 4.470 -0.001 0.000 0.217 32 S C -0.082 174.531 174.600 0.022 0.000 0.996 32 S CA -0.326 57.885 58.200 0.018 0.000 0.921 32 S CB 0.713 63.928 63.200 0.025 0.000 0.829 32 S HN 0.353 nan 8.310 nan 0.000 0.495 33 V N 1.663 121.586 119.914 0.014 0.000 2.577 33 V HA 0.576 4.695 4.120 -0.001 0.000 0.303 33 V C -0.681 175.413 176.094 0.001 0.000 1.042 33 V CA -0.471 61.839 62.300 0.016 0.000 0.872 33 V CB 1.862 33.696 31.823 0.017 0.000 0.998 33 V HN 0.095 nan 8.190 nan 0.000 0.423 34 S N 4.978 120.681 115.700 0.005 0.000 2.536 34 S HA 0.763 5.233 4.470 -0.001 0.000 0.287 34 S C -0.742 173.857 174.600 -0.002 0.000 1.101 34 S CA -0.506 57.690 58.200 -0.006 0.000 0.950 34 S CB 1.856 65.051 63.200 -0.008 0.000 1.056 34 S HN 0.557 nan 8.310 nan 0.000 0.481 35 I N 1.942 122.508 120.570 -0.006 0.000 2.436 35 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 35 I C -0.023 176.099 176.117 0.008 0.000 1.010 35 I CA -0.459 60.842 61.300 0.002 0.000 1.098 35 I CB 1.838 39.836 38.000 -0.003 0.000 1.266 35 I HN 0.589 nan 8.210 nan 0.000 0.434 36 E N 6.420 126.610 120.200 -0.017 0.000 2.249 36 E HA 0.302 4.652 4.350 -0.001 0.000 0.280 36 E C -1.625 174.963 176.600 -0.020 0.000 1.016 36 E CA -0.563 55.790 56.400 -0.079 0.000 0.830 36 E CB 1.143 30.780 29.700 -0.105 0.000 1.081 36 E HN 0.468 nan 8.360 nan 0.000 0.395 37 Y N 1.944 122.211 120.300 -0.056 0.000 2.409 37 Y HA 0.472 5.022 4.550 -0.001 0.000 0.339 37 Y C -0.341 175.561 175.900 0.003 0.000 1.033 37 Y CA -1.430 56.642 58.100 -0.046 0.000 1.094 37 Y CB 0.712 39.088 38.460 -0.139 0.000 1.210 37 Y HN 0.245 nan 8.280 nan 0.000 0.456 38 N N 3.576 122.374 118.700 0.164 0.000 2.430 38 N HA 0.008 4.747 4.740 -0.001 0.000 0.265 38 N C 0.643 176.268 175.510 0.193 0.000 1.100 38 N CA 0.067 53.175 53.050 0.097 0.000 0.961 38 N CB 1.601 40.141 38.487 0.089 0.000 1.075 38 N HN 0.930 nan 8.380 nan 0.000 0.478 39 Q N 2.070 121.931 119.800 0.101 0.000 2.096 39 Q HA -0.087 4.252 4.340 -0.001 0.000 0.204 39 Q C 0.206 176.274 176.000 0.114 0.000 0.982 39 Q CA 1.426 57.322 55.803 0.154 0.000 0.850 39 Q CB 0.211 28.988 28.738 0.066 0.000 0.901 39 Q HN 0.480 nan 8.270 nan 0.000 0.422 40 N N -0.135 118.595 118.700 0.051 0.000 2.251 40 N HA 0.113 4.852 4.740 -0.001 0.000 0.217 40 N C -0.142 175.344 175.510 -0.039 0.000 1.124 40 N CA 0.447 53.502 53.050 0.009 0.000 0.843 40 N CB 0.730 39.222 38.487 0.008 0.000 1.024 40 N HN 0.146 nan 8.380 nan 0.000 0.501 41 G N 0.845 109.609 108.800 -0.060 0.000 2.606 41 G HA2 0.155 4.114 3.960 -0.001 0.000 0.252 41 G HA3 0.155 4.114 3.960 -0.001 0.000 0.252 41 G C 0.037 174.715 174.900 -0.370 0.000 1.206 41 G CA -0.379 44.644 45.100 -0.129 0.000 0.861 41 G HN 0.279 nan 8.290 nan 0.000 0.561 42 Q N 0.365 120.057 119.800 -0.181 0.000 2.331 42 Q HA 0.293 4.633 4.340 -0.001 0.000 0.257 42 Q C -1.075 174.975 176.000 0.082 0.000 0.957 42 Q CA -0.788 54.969 55.803 -0.077 0.000 0.923 42 Q CB 1.034 29.814 28.738 0.069 0.000 1.212 42 Q HN 0.557 nan 8.270 nan 0.000 0.443 43 H N 2.809 122.061 119.070 0.304 0.000 2.473 43 H HA 0.132 4.688 4.556 -0.001 0.000 0.327 43 H C 0.918 176.372 175.328 0.210 0.000 1.105 43 H CA -0.780 55.402 56.048 0.223 0.000 1.280 43 H CB 1.901 31.779 29.762 0.194 0.000 1.450 43 H HN 0.535 nan 8.280 nan 0.000 0.492 44 V N 2.187 122.102 119.914 0.002 0.000 2.295 44 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 44 V C 0.967 177.045 176.094 -0.026 0.000 1.049 44 V CA 1.477 63.563 62.300 -0.356 0.000 1.024 44 V CB -0.175 31.277 31.823 -0.619 0.000 0.648 44 V HN 0.608 nan 8.190 nan 0.000 0.447 45 S N 0.589 116.327 115.700 0.064 0.000 2.564 45 S HA 0.339 4.808 4.470 -0.001 0.000 0.278 45 S C -0.174 174.544 174.600 0.197 0.000 1.333 45 S CA -0.143 58.122 58.200 0.108 0.000 1.048 45 S CB 0.866 64.126 63.200 0.101 0.000 0.900 45 S HN 0.355 nan 8.310 nan 0.000 0.505 46 Q N 1.259 121.090 119.800 0.053 0.000 2.416 46 Q HA 0.539 4.879 4.340 -0.001 0.000 0.281 46 Q C -0.701 175.187 176.000 -0.185 0.000 1.067 46 Q CA -0.606 55.187 55.803 -0.017 0.000 0.809 46 Q CB 2.246 31.073 28.738 0.148 0.000 1.418 46 Q HN 0.814 nan 8.270 nan 0.000 0.411 47 I N -1.147 119.234 120.570 -0.315 0.000 2.562 47 I HA 0.839 5.008 4.170 -0.001 0.000 0.301 47 I C -0.611 175.519 176.117 0.021 0.000 1.003 47 I CA -0.628 60.562 61.300 -0.184 0.000 1.127 47 I CB 2.082 39.908 38.000 -0.291 0.000 1.304 47 I HN 0.528 nan 8.210 nan 0.000 0.446 48 D N 2.162 122.609 120.400 0.077 0.000 2.921 48 D HA 0.171 4.811 4.640 -0.001 0.000 0.329 48 D C -0.151 176.193 176.300 0.074 0.000 1.293 48 D CA -0.249 53.809 54.000 0.096 0.000 0.964 48 D CB 0.028 40.903 40.800 0.125 0.000 1.435 48 D HN 0.618 nan 8.370 nan 0.000 0.548 49 D N -0.857 119.582 120.400 0.065 0.000 2.378 49 D HA -0.068 4.571 4.640 -0.001 0.000 0.227 49 D C 0.758 177.089 176.300 0.051 0.000 1.012 49 D CA 0.662 54.686 54.000 0.041 0.000 0.905 49 D CB -0.015 40.801 40.800 0.027 0.000 0.895 49 D HN 0.163 nan 8.370 nan 0.000 0.532 50 K N -0.181 120.280 120.400 0.101 0.000 2.358 50 K HA 0.409 4.728 4.320 -0.001 0.000 0.200 50 K C 1.210 177.822 176.600 0.021 0.000 1.030 50 K CA 0.425 56.772 56.287 0.099 0.000 1.097 50 K CB 1.389 33.990 32.500 0.169 0.000 0.862 50 K HN 0.310 nan 8.250 nan 0.000 0.534 51 G N 1.149 109.923 108.800 -0.042 0.000 2.341 51 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.196 51 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.196 51 G C -1.731 172.914 174.900 -0.425 0.000 1.231 51 G CA -0.642 44.346 45.100 -0.188 0.000 1.155 51 G HN 0.075 nan 8.290 nan 0.000 0.529 52 L N 1.764 122.703 121.223 -0.475 0.000 2.357 52 L HA 0.866 5.206 4.340 -0.001 0.000 0.273 52 L C -0.083 176.387 176.870 -0.667 0.000 1.080 52 L CA -0.604 53.968 54.840 -0.446 0.000 0.803 52 L CB 1.114 43.060 42.059 -0.187 0.000 1.174 52 L HN 0.751 nan 8.230 nan 0.000 0.443 53 H N 3.528 122.560 119.070 -0.064 0.000 2.961 53 H HA 0.403 4.958 4.556 -0.001 0.000 0.371 53 H C -0.629 174.675 175.328 -0.039 0.000 1.190 53 H CA -0.831 55.189 56.048 -0.047 0.000 1.138 53 H CB 1.570 31.312 29.762 -0.034 0.000 1.816 53 H HN 0.616 nan 8.280 nan 0.000 0.551 54 N N 0.871 119.624 118.700 0.089 0.000 2.699 54 N HA -0.175 4.565 4.740 -0.001 0.000 0.257 54 N C -0.803 174.707 175.510 0.000 0.000 1.077 54 N CA 0.427 53.488 53.050 0.018 0.000 0.702 54 N CB -1.407 37.079 38.487 -0.002 0.000 0.886 54 N HN 0.425 nan 8.380 nan 0.000 0.549 55 I N 0.624 121.187 120.570 -0.013 0.000 2.396 55 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 55 I C 0.689 176.797 176.117 -0.015 0.000 0.999 55 I CA -0.609 60.691 61.300 0.001 0.000 1.310 55 I CB 0.981 38.924 38.000 -0.095 0.000 1.404 55 I HN 0.199 nan 8.210 nan 0.000 0.496 56 L N 7.855 129.112 121.223 0.058 0.000 2.276 56 L HA 0.464 4.803 4.340 -0.001 0.000 0.286 56 L C -0.531 176.355 176.870 0.026 0.000 1.061 56 L CA -0.130 54.722 54.840 0.020 0.000 0.807 56 L CB 1.179 43.250 42.059 0.020 0.000 1.177 56 L HN 0.334 nan 8.230 nan 0.000 0.429 57 V N 6.783 126.573 119.914 -0.205 0.000 2.318 57 V HA 0.246 4.365 4.120 -0.001 0.000 0.271 57 V C -0.079 175.881 176.094 -0.224 0.000 1.030 57 V CA -0.513 61.575 62.300 -0.352 0.000 0.844 57 V CB 1.033 32.237 31.823 -1.031 0.000 1.015 57 V HN 0.567 nan 8.190 nan 0.000 0.460 58 L N 7.026 128.201 121.223 -0.079 0.000 2.302 58 L HA 0.440 4.779 4.340 -0.001 0.000 0.285 58 L C 0.869 177.813 176.870 0.124 0.000 1.090 58 L CA 0.444 55.221 54.840 -0.106 0.000 0.866 58 L CB 0.905 42.705 42.059 -0.432 0.000 1.244 58 L HN 0.844 nan 8.230 nan 0.000 0.435 59 T N 0.576 115.224 114.554 0.158 0.000 2.913 59 T HA 0.592 4.942 4.350 -0.001 0.000 0.287 59 T C 1.019 175.815 174.700 0.160 0.000 1.008 59 T CA -0.083 62.139 62.100 0.202 0.000 1.067 59 T CB 1.510 70.499 68.868 0.202 0.000 0.996 59 T HN 1.066 nan 8.240 nan 0.000 0.513 60 G N 0.383 109.204 108.800 0.035 0.000 2.159 60 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.256 60 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.256 60 G C -0.275 174.395 174.900 -0.384 0.000 0.977 60 G CA 0.190 45.169 45.100 -0.200 0.000 0.652 60 G HN 0.878 nan 8.290 nan 0.000 0.531 61 Y N -0.121 120.130 120.300 -0.081 0.000 2.512 61 Y HA 0.703 5.252 4.550 -0.000 0.000 0.348 61 Y C 0.356 176.269 175.900 0.022 0.000 0.990 61 Y CA -0.202 57.867 58.100 -0.051 0.000 1.033 61 Y CB 2.264 40.694 38.460 -0.051 0.000 1.259 61 Y HN 0.538 nan 8.280 nan 0.000 0.461 62 A N 2.525 125.462 122.820 0.194 0.000 2.430 62 A HA 0.819 5.139 4.320 -0.001 0.000 0.300 62 A C -1.702 176.004 177.584 0.202 0.000 1.124 62 A CA -0.843 51.317 52.037 0.205 0.000 0.766 62 A CB 1.418 20.515 19.000 0.162 0.000 1.328 62 A HN 0.774 nan 8.150 nan 0.000 0.424 63 I N 0.426 121.113 120.570 0.196 0.000 2.441 63 I HA 0.307 4.477 4.170 -0.001 0.000 0.295 63 I C -0.831 175.353 176.117 0.111 0.000 0.994 63 I CA -0.557 60.823 61.300 0.134 0.000 1.144 63 I CB 1.425 39.465 38.000 0.067 0.000 1.314 63 I HN 0.663 nan 8.210 nan 0.000 0.445 64 D N 6.647 127.095 120.400 0.081 0.000 2.402 64 D HA -0.000 4.639 4.640 -0.001 0.000 0.235 64 D C 0.853 177.179 176.300 0.044 0.000 1.226 64 D CA 0.391 54.429 54.000 0.063 0.000 0.918 64 D CB 0.882 41.714 40.800 0.053 0.000 1.043 64 D HN 0.651 nan 8.370 nan 0.000 0.506 65 E N 2.023 122.254 120.200 0.053 0.000 2.110 65 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 65 E C 1.419 178.024 176.600 0.008 0.000 0.988 65 E CA 0.573 56.991 56.400 0.029 0.000 0.804 65 E CB 0.300 30.046 29.700 0.077 0.000 0.745 65 E HN 0.369 nan 8.360 nan 0.000 0.458 66 S N -0.643 115.068 115.700 0.017 0.000 2.368 66 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 66 S C 2.099 176.702 174.600 0.005 0.000 1.029 66 S CA 1.921 60.126 58.200 0.009 0.000 0.988 66 S CB -0.285 62.923 63.200 0.013 0.000 0.838 66 S HN 0.571 nan 8.310 nan 0.000 0.462 67 T N -2.937 111.624 114.554 0.012 0.000 3.054 67 T HA 0.361 4.710 4.350 -0.001 0.000 0.259 67 T C 1.590 176.295 174.700 0.007 0.000 1.092 67 T CA 1.181 63.289 62.100 0.012 0.000 1.121 67 T CB -0.095 68.786 68.868 0.022 0.000 0.912 67 T HN 0.824 nan 8.240 nan 0.000 0.489 68 G N 1.159 109.960 108.800 0.001 0.000 2.176 68 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 68 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 68 G C -0.246 174.662 174.900 0.014 0.000 0.979 68 G CA 0.069 45.162 45.100 -0.012 0.000 0.641 68 G HN 0.663 nan 8.290 nan 0.000 0.530 69 E N 0.057 120.279 120.200 0.035 0.000 2.283 69 E HA 0.533 4.883 4.350 -0.001 0.000 0.278 69 E C 0.463 177.112 176.600 0.082 0.000 1.027 69 E CA -0.581 55.854 56.400 0.059 0.000 0.843 69 E CB 1.188 30.923 29.700 0.058 0.000 1.062 69 E HN 0.320 nan 8.360 nan 0.000 0.401 70 L N 2.974 124.259 121.223 0.102 0.000 2.331 70 L HA 0.242 4.581 4.340 -0.001 0.000 0.278 70 L C -0.472 176.519 176.870 0.201 0.000 1.106 70 L CA -0.595 54.334 54.840 0.150 0.000 0.824 70 L CB 0.810 42.922 42.059 0.087 0.000 1.142 70 L HN 0.240 nan 8.230 nan 0.000 0.443 71 V N 4.658 124.708 119.914 0.228 0.000 2.448 71 V HA 0.358 4.478 4.120 -0.001 0.000 0.295 71 V C -2.144 173.977 176.094 0.044 0.000 1.025 71 V CA -1.759 60.627 62.300 0.143 0.000 0.859 71 V CB 1.779 33.655 31.823 0.087 0.000 0.988 71 V HN 0.599 nan 8.190 nan 0.000 0.431 72 P HA 0.186 nan 4.420 nan 0.000 0.276 72 P C 0.511 177.644 177.300 -0.278 0.000 1.253 72 P CA 0.008 62.706 63.100 -0.671 0.000 0.766 72 P CB 1.042 32.355 31.700 -0.645 0.000 0.845 73 T N -1.015 113.356 114.554 -0.306 0.000 3.054 73 T HA 0.173 4.523 4.350 -0.001 0.000 0.255 73 T C 0.705 175.446 174.700 0.069 0.000 1.035 73 T CA -0.293 61.775 62.100 -0.053 0.000 0.941 73 T CB -0.889 67.940 68.868 -0.064 0.000 1.026 73 T HN 0.145 nan 8.240 nan 0.000 0.533 74 F N 1.704 121.531 119.950 -0.205 0.000 3.079 74 F HA -0.148 4.379 4.527 0.000 0.000 0.274 74 F C 0.164 175.899 175.800 -0.109 0.000 0.940 74 F CA 0.733 58.642 58.000 -0.153 0.000 0.932 74 F CB -1.596 37.329 39.000 -0.125 0.000 0.891 74 F HN 0.340 nan 8.300 nan 0.000 0.722 75 D N 0.534 120.912 120.400 -0.036 0.000 2.471 75 D HA 0.272 4.912 4.640 -0.001 0.000 0.245 75 D C -1.514 174.739 176.300 -0.078 0.000 1.116 75 D CA -2.211 51.763 54.000 -0.044 0.000 0.853 75 D CB 1.700 42.463 40.800 -0.062 0.000 1.123 75 D HN -0.144 nan 8.370 nan 0.000 0.540 76 P HA -0.029 nan 4.420 nan 0.000 0.226 76 P C 1.153 178.448 177.300 -0.008 0.000 1.153 76 P CA 0.382 63.469 63.100 -0.022 0.000 0.777 76 P CB 0.212 31.913 31.700 0.000 0.000 0.794 77 C N -0.643 118.618 119.300 -0.064 0.000 2.539 77 C HA 0.112 4.572 4.460 -0.001 0.000 0.268 77 C C 0.914 175.692 174.990 -0.353 0.000 1.395 77 C CA -0.119 58.835 59.018 -0.106 0.000 1.757 77 C CB -1.350 26.322 27.740 -0.114 0.000 1.851 77 C HN 0.220 nan 8.230 nan 0.000 0.545 78 D N 0.550 120.715 120.400 -0.392 0.000 2.345 78 D HA 0.424 5.063 4.640 -0.001 0.000 0.247 78 D C -0.435 175.782 176.300 -0.137 0.000 1.108 78 D CA 0.547 54.203 54.000 -0.575 0.000 0.894 78 D CB 0.636 41.269 40.800 -0.278 0.000 1.203 78 D HN 0.590 nan 8.370 nan 0.000 0.430 79 Y N -1.936 118.399 120.300 0.057 0.000 2.638 79 Y HA 0.654 5.203 4.550 -0.001 0.000 0.335 79 Y C -1.577 174.514 175.900 0.319 0.000 1.155 79 Y CA -1.274 56.933 58.100 0.178 0.000 1.046 79 Y CB 0.828 39.356 38.460 0.113 0.000 1.303 79 Y HN 0.073 nan 8.280 nan 0.000 0.460 80 V N 1.990 122.204 119.914 0.500 0.000 2.638 80 V HA 0.481 4.600 4.120 -0.001 0.000 0.306 80 V C -0.689 175.718 176.094 0.521 0.000 1.052 80 V CA -1.243 61.345 62.300 0.479 0.000 0.885 80 V CB 1.900 33.942 31.823 0.365 0.000 0.999 80 V HN 0.767 nan 8.190 nan 0.000 0.424 81 K N 2.060 122.760 120.400 0.500 0.000 2.118 81 K HA 0.881 5.200 4.320 -0.001 0.000 0.254 81 K C 0.112 176.963 176.600 0.418 0.000 0.961 81 K CA -0.444 56.109 56.287 0.444 0.000 0.876 81 K CB 2.185 34.862 32.500 0.295 0.000 1.077 81 K HN 0.963 nan 8.250 nan 0.000 0.440 82 G N 0.811 109.841 108.800 0.384 0.000 2.550 82 G HA2 0.452 4.412 3.960 -0.001 0.000 0.293 82 G HA3 0.452 4.412 3.960 -0.001 0.000 0.293 82 G C -1.464 173.440 174.900 0.006 0.000 1.402 82 G CA -0.956 44.054 45.100 -0.150 0.000 0.784 82 G HN 0.634 nan 8.290 nan 0.000 0.482 83 I N -1.822 118.618 120.570 -0.217 0.000 2.525 83 I HA 0.807 4.976 4.170 -0.001 0.000 0.301 83 I C -0.899 175.168 176.117 -0.082 0.000 0.992 83 I CA -1.233 60.028 61.300 -0.066 0.000 1.162 83 I CB 1.988 39.959 38.000 -0.048 0.000 1.332 83 I HN 0.291 nan 8.210 nan 0.000 0.458 84 L N 6.415 127.627 121.223 -0.017 0.000 2.287 84 L HA 0.625 4.964 4.340 -0.001 0.000 0.287 84 L C -0.305 176.567 176.870 0.003 0.000 1.022 84 L CA -0.580 54.249 54.840 -0.018 0.000 0.814 84 L CB 1.412 43.403 42.059 -0.112 0.000 1.217 84 L HN 0.651 nan 8.230 nan 0.000 0.420 85 I N -0.675 119.906 120.570 0.018 0.000 2.969 85 I HA 0.521 4.691 4.170 -0.001 0.000 0.307 85 I C -0.107 176.139 176.117 0.215 0.000 1.149 85 I CA -0.757 60.581 61.300 0.064 0.000 1.008 85 I CB 2.213 40.027 38.000 -0.309 0.000 1.232 85 I HN 0.382 nan 8.210 nan 0.000 0.435 86 S N 2.355 118.345 115.700 0.484 0.000 2.488 86 S HA 0.725 5.194 4.470 -0.001 0.000 0.278 86 S C 0.027 174.767 174.600 0.232 0.000 1.259 86 S CA 0.736 59.112 58.200 0.294 0.000 1.061 86 S CB -0.546 62.788 63.200 0.222 0.000 0.910 86 S HN 1.261 nan 8.310 nan 0.000 0.491 87 G N 3.984 112.867 108.800 0.138 0.000 2.323 87 G HA2 0.358 4.318 3.960 -0.001 0.000 0.291 87 G HA3 0.358 4.318 3.960 -0.001 0.000 0.291 87 G C -2.016 172.911 174.900 0.045 0.000 1.278 87 G CA -0.769 44.384 45.100 0.089 0.000 0.860 87 G HN 0.657 nan 8.290 nan 0.000 0.504 88 K N -0.414 119.995 120.400 0.014 0.000 2.502 88 K HA 0.493 4.813 4.320 -0.001 0.000 0.257 88 K C -0.818 175.770 176.600 -0.020 0.000 0.938 88 K CA -0.848 55.426 56.287 -0.021 0.000 0.819 88 K CB 2.697 35.171 32.500 -0.044 0.000 1.333 88 K HN 0.386 nan 8.250 nan 0.000 0.434 89 I N 4.685 125.233 120.570 -0.036 0.000 2.329 89 I HA -0.001 4.168 4.170 -0.001 0.000 0.295 89 I C 1.239 177.351 176.117 -0.010 0.000 1.109 89 I CA 0.078 61.377 61.300 -0.000 0.000 1.297 89 I CB 0.233 38.263 38.000 0.049 0.000 1.433 89 I HN 0.511 nan 8.210 nan 0.000 0.509 90 L N 5.477 126.699 121.223 -0.003 0.000 2.240 90 L HA 0.078 4.417 4.340 -0.001 0.000 0.211 90 L C 1.015 177.897 176.870 0.020 0.000 1.106 90 L CA 1.005 55.843 54.840 -0.004 0.000 0.793 90 L CB -0.078 41.971 42.059 -0.017 0.000 0.927 90 L HN 0.508 nan 8.230 nan 0.000 0.446 91 K N -0.392 120.028 120.400 0.033 0.000 2.482 91 K HA 0.527 4.846 4.320 -0.001 0.000 0.251 91 K C -0.747 175.890 176.600 0.062 0.000 0.936 91 K CA 0.034 56.346 56.287 0.042 0.000 0.791 91 K CB 1.858 34.371 32.500 0.022 0.000 1.213 91 K HN 0.019 nan 8.250 nan 0.000 0.428 92 G N 2.113 110.958 108.800 0.075 0.000 2.570 92 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 92 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 92 G C -1.378 173.597 174.900 0.124 0.000 1.257 92 G CA -1.045 44.105 45.100 0.083 0.000 0.846 92 G HN 0.660 nan 8.290 nan 0.000 0.627 93 N N 1.014 119.760 118.700 0.077 0.000 2.424 93 N HA 0.633 5.373 4.740 -0.001 0.000 0.257 93 N C 0.290 175.839 175.510 0.066 0.000 1.250 93 N CA 0.095 53.146 53.050 0.001 0.000 0.946 93 N CB 0.460 38.924 38.487 -0.037 0.000 1.175 93 N HN 0.785 nan 8.380 nan 0.000 0.477 94 H N -1.107 118.011 119.070 0.081 0.000 2.851 94 H HA 0.460 5.016 4.556 -0.001 0.000 0.372 94 H C -1.602 173.801 175.328 0.126 0.000 1.158 94 H CA -0.795 55.307 56.048 0.090 0.000 1.159 94 H CB 1.025 30.817 29.762 0.050 0.000 1.757 94 H HN 0.497 nan 8.280 nan 0.000 0.546 95 F N 2.194 122.178 119.950 0.057 0.000 2.460 95 F HA 0.371 4.898 4.527 -0.001 0.000 0.341 95 F C -0.524 175.239 175.800 -0.061 0.000 1.130 95 F CA -0.693 57.297 58.000 -0.017 0.000 0.962 95 F CB 1.494 40.464 39.000 -0.051 0.000 1.171 95 F HN 0.522 nan 8.300 nan 0.000 0.436 96 K N 6.925 127.071 120.400 -0.422 0.000 2.235 96 K HA 0.561 4.881 4.320 -0.001 0.000 0.266 96 K C -1.460 174.865 176.600 -0.459 0.000 0.980 96 K CA -0.693 55.406 56.287 -0.314 0.000 0.849 96 K CB 0.958 33.359 32.500 -0.165 0.000 1.098 96 K HN 0.638 nan 8.250 nan 0.000 0.445 97 I N 5.815 126.127 120.570 -0.430 0.000 2.321 97 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 97 I C -0.254 175.752 176.117 -0.185 0.000 0.998 97 I CA -0.310 60.782 61.300 -0.346 0.000 1.227 97 I CB 1.378 39.048 38.000 -0.551 0.000 1.368 97 I HN 0.468 nan 8.210 nan 0.000 0.466 98 I N 5.595 126.112 120.570 -0.088 0.000 2.321 98 I HA 0.416 4.586 4.170 -0.001 0.000 0.291 98 I C 1.050 177.190 176.117 0.039 0.000 0.998 98 I CA -0.472 60.819 61.300 -0.015 0.000 1.227 98 I CB 1.131 39.119 38.000 -0.020 0.000 1.368 98 I HN 0.839 nan 8.210 nan 0.000 0.466 99 G N 6.069 114.919 108.800 0.083 0.000 2.366 99 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.299 99 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.299 99 G C 0.059 175.023 174.900 0.106 0.000 1.020 99 G CA -0.080 45.082 45.100 0.104 0.000 1.026 99 G HN 0.673 nan 8.290 nan 0.000 0.512 100 I N 0.733 121.383 120.570 0.132 0.000 2.556 100 I HA 0.290 4.459 4.170 -0.001 0.000 0.284 100 I C -1.513 174.678 176.117 0.123 0.000 1.114 100 I CA -2.335 59.046 61.300 0.134 0.000 1.418 100 I CB 0.945 39.059 38.000 0.190 0.000 1.394 100 I HN -0.028 nan 8.210 nan 0.000 0.552 101 P HA -0.021 nan 4.420 nan 0.000 0.261 101 P C 0.414 177.766 177.300 0.086 0.000 1.183 101 P CA 0.088 63.246 63.100 0.097 0.000 0.761 101 P CB 0.623 32.371 31.700 0.080 0.000 0.785 102 S N 3.048 118.801 115.700 0.088 0.000 2.400 102 S HA -0.214 4.255 4.470 -0.001 0.000 0.232 102 S C 1.523 176.145 174.600 0.036 0.000 1.025 102 S CA 1.347 59.572 58.200 0.043 0.000 0.993 102 S CB -1.059 62.172 63.200 0.051 0.000 0.808 102 S HN 0.552 nan 8.310 nan 0.000 0.478 103 N N 2.016 120.753 118.700 0.061 0.000 2.453 103 N HA -0.099 4.641 4.740 -0.001 0.000 0.183 103 N C 1.192 176.720 175.510 0.031 0.000 1.041 103 N CA 1.014 54.093 53.050 0.049 0.000 0.900 103 N CB -0.439 38.085 38.487 0.062 0.000 0.961 103 N HN 0.517 nan 8.380 nan 0.000 0.443 104 K N -0.246 120.176 120.400 0.038 0.000 2.365 104 K HA 0.198 4.518 4.320 -0.001 0.000 0.197 104 K C 0.414 177.034 176.600 0.034 0.000 1.042 104 K CA 0.026 56.333 56.287 0.033 0.000 0.987 104 K CB 0.257 32.787 32.500 0.050 0.000 0.779 104 K HN 0.186 nan 8.250 nan 0.000 0.484 105 L N 0.697 121.940 121.223 0.033 0.000 2.395 105 L HA 0.113 4.452 4.340 -0.001 0.000 0.269 105 L C 0.166 177.079 176.870 0.073 0.000 1.133 105 L CA -0.519 54.342 54.840 0.035 0.000 0.812 105 L CB 0.458 42.492 42.059 -0.042 0.000 1.125 105 L HN 0.104 nan 8.230 nan 0.000 0.452 106 Y N 4.087 124.353 120.300 -0.057 0.000 2.570 106 Y HA 0.332 4.882 4.550 -0.001 0.000 0.336 106 Y C -0.123 175.734 175.900 -0.072 0.000 1.284 106 Y CA -0.679 57.387 58.100 -0.057 0.000 1.761 106 Y CB -0.034 38.395 38.460 -0.051 0.000 1.724 106 Y HN 0.386 nan 8.280 nan 0.000 0.455 107 I N 6.487 127.165 120.570 0.180 0.000 2.392 107 I HA 0.308 4.477 4.170 -0.001 0.000 0.295 107 I C -0.014 176.150 176.117 0.077 0.000 0.985 107 I CA -0.836 60.498 61.300 0.057 0.000 1.221 107 I CB 1.515 39.509 38.000 -0.010 0.000 1.366 107 I HN 0.412 nan 8.210 nan 0.000 0.467 108 I N 2.844 123.423 120.570 0.015 0.000 3.023 108 I HA 0.580 4.750 4.170 -0.001 0.000 0.312 108 I C 0.041 176.154 176.117 -0.005 0.000 1.056 108 I CA -0.974 60.331 61.300 0.008 0.000 1.033 108 I CB 1.467 39.441 38.000 -0.043 0.000 1.233 108 I HN 0.519 nan 8.210 nan 0.000 0.462 109 R N 0.816 121.320 120.500 0.006 0.000 3.322 109 R HA -0.148 4.191 4.340 -0.001 0.000 0.253 109 R C -0.797 175.564 176.300 0.102 0.000 0.987 109 R CA 0.488 56.620 56.100 0.054 0.000 0.666 109 R CB -1.919 28.388 30.300 0.011 0.000 1.072 109 R HN 0.744 nan 8.270 nan 0.000 0.447 110 K N 1.596 122.025 120.400 0.049 0.000 2.451 110 K HA 0.118 4.437 4.320 -0.001 0.000 0.280 110 K C 0.695 177.285 176.600 -0.016 0.000 1.020 110 K CA 0.347 56.644 56.287 0.017 0.000 1.008 110 K CB 0.725 33.226 32.500 0.002 0.000 0.917 110 K HN 0.111 nan 8.250 nan 0.000 0.478 111 K N 3.335 123.701 120.400 -0.057 0.000 2.613 111 K HA 0.029 4.349 4.320 -0.001 0.000 0.248 111 K C -1.256 175.279 176.600 -0.110 0.000 0.959 111 K CA -0.358 55.846 56.287 -0.138 0.000 0.855 111 K CB 0.932 33.226 32.500 -0.343 0.000 1.143 111 K HN 0.621 nan 8.250 nan 0.000 0.437 112 D N 2.105 122.425 120.400 -0.133 0.000 2.689 112 D HA -0.144 4.496 4.640 -0.001 0.000 0.237 112 D C -1.035 174.984 176.300 -0.468 0.000 1.148 112 D CA 0.636 54.489 54.000 -0.245 0.000 0.656 112 D CB -0.576 40.197 40.800 -0.044 0.000 1.050 112 D HN 0.214 nan 8.370 nan 0.000 0.426 113 V N 3.097 122.708 119.914 -0.505 0.000 2.405 113 V HA 0.347 4.466 4.120 -0.001 0.000 0.264 113 V C 0.538 176.344 176.094 -0.480 0.000 1.048 113 V CA 0.134 62.249 62.300 -0.308 0.000 0.966 113 V CB 0.939 32.689 31.823 -0.122 0.000 1.015 113 V HN 0.316 nan 8.190 nan 0.000 0.477 114 H N 2.362 121.570 119.070 0.231 0.000 2.990 114 H HA 0.697 5.252 4.556 -0.001 0.000 0.343 114 H C 0.408 175.897 175.328 0.269 0.000 1.270 114 H CA 0.004 56.163 56.048 0.185 0.000 1.118 114 H CB 1.652 31.485 29.762 0.119 0.000 1.861 114 H HN 0.853 nan 8.280 nan 0.000 0.544 115 G N 1.137 110.130 108.800 0.322 0.000 2.645 115 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.239 115 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.239 115 G C -0.516 174.544 174.900 0.266 0.000 1.331 115 G CA 0.054 45.315 45.100 0.268 0.000 0.890 115 G HN 1.043 nan 8.290 nan 0.000 0.572 116 N N -1.162 117.703 118.700 0.276 0.000 2.381 116 N HA 0.766 5.505 4.740 -0.001 0.000 0.294 116 N C -0.663 174.994 175.510 0.245 0.000 1.216 116 N CA -1.020 52.158 53.050 0.213 0.000 0.803 116 N CB 1.729 40.310 38.487 0.156 0.000 1.372 116 N HN 0.817 nan 8.380 nan 0.000 0.500 117 I N 0.121 120.782 120.570 0.153 0.000 2.466 117 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 117 I C -0.660 175.582 176.117 0.209 0.000 1.026 117 I CA -0.741 60.623 61.300 0.106 0.000 1.078 117 I CB 2.283 40.241 38.000 -0.070 0.000 1.249 117 I HN 0.489 nan 8.210 nan 0.000 0.429 118 T N 6.894 121.567 114.554 0.199 0.000 2.767 118 T HA 0.622 4.972 4.350 -0.001 0.000 0.288 118 T C -0.634 174.224 174.700 0.264 0.000 0.963 118 T CA -0.234 61.974 62.100 0.179 0.000 1.019 118 T CB 0.374 69.309 68.868 0.112 0.000 0.923 118 T HN 0.427 nan 8.240 nan 0.000 0.468 119 F N -0.149 119.814 119.950 0.023 0.000 2.645 119 F HA 0.833 5.359 4.527 -0.001 0.000 0.310 119 F C -0.690 175.143 175.800 0.056 0.000 1.102 119 F CA -1.073 56.947 58.000 0.035 0.000 0.952 119 F CB 1.332 40.348 39.000 0.027 0.000 1.326 119 F HN 0.323 nan 8.300 nan 0.000 0.456 120 S N 2.237 118.000 115.700 0.105 0.000 2.503 120 S HA 0.765 5.235 4.470 -0.001 0.000 0.301 120 S C -0.960 173.748 174.600 0.180 0.000 1.087 120 S CA -0.757 57.469 58.200 0.043 0.000 1.042 120 S CB 1.703 64.942 63.200 0.064 0.000 1.043 120 S HN 0.610 nan 8.310 nan 0.000 0.489 121 L N 3.629 124.943 121.223 0.152 0.000 2.329 121 L HA 0.519 4.859 4.340 -0.001 0.000 0.279 121 L C -2.385 174.589 176.870 0.173 0.000 1.014 121 L CA -2.403 52.538 54.840 0.168 0.000 0.814 121 L CB 2.015 44.071 42.059 -0.005 0.000 1.257 121 L HN 0.372 nan 8.230 nan 0.000 0.424 122 P HA 0.229 nan 4.420 nan 0.000 0.280 122 P C -0.681 176.683 177.300 0.106 0.000 1.386 122 P CA -0.131 63.053 63.100 0.139 0.000 0.899 122 P CB 0.281 32.050 31.700 0.114 0.000 1.098 131 Y N 1.212 121.535 120.300 0.037 0.000 3.225 131 Y HA -0.259 4.290 4.550 -0.001 0.000 0.211 131 Y C 0.673 176.589 175.900 0.026 0.000 1.223 131 Y CA 1.430 59.554 58.100 0.040 0.000 1.284 131 Y CB -1.587 36.894 38.460 0.035 0.000 1.367 131 Y HN 0.878 nan 8.280 nan 0.000 0.566 132 Q N -2.228 117.635 119.800 0.105 0.000 2.482 132 Q HA 0.822 5.162 4.340 -0.001 0.000 0.286 132 Q C -2.032 173.990 176.000 0.037 0.000 1.007 132 Q CA -1.226 54.606 55.803 0.049 0.000 0.801 132 Q CB 2.600 31.366 28.738 0.046 0.000 1.455 132 Q HN 0.088 nan 8.270 nan 0.000 0.398 133 V N 1.188 121.114 119.914 0.020 0.000 2.588 133 V HA 0.409 4.529 4.120 -0.001 0.000 0.304 133 V C -1.748 174.355 176.094 0.014 0.000 1.042 133 V CA -0.388 61.931 62.300 0.033 0.000 0.877 133 V CB 1.890 33.754 31.823 0.068 0.000 0.996 133 V HN 0.898 nan 8.190 nan 0.000 0.425 134 D N 5.479 125.891 120.400 0.021 0.000 2.454 134 D HA 0.342 4.981 4.640 -0.001 0.000 0.225 134 D C 0.392 176.702 176.300 0.016 0.000 1.081 134 D CA -0.095 53.913 54.000 0.013 0.000 0.864 134 D CB 1.230 42.039 40.800 0.016 0.000 1.040 134 D HN 0.550 nan 8.370 nan 0.000 0.517 135 L N 3.038 124.266 121.223 0.010 0.000 2.700 135 L HA 0.296 4.636 4.340 -0.001 0.000 0.234 135 L C 1.106 177.982 176.870 0.010 0.000 1.156 135 L CA -0.311 54.538 54.840 0.015 0.000 0.946 135 L CB 0.034 42.103 42.059 0.017 0.000 1.216 135 L HN 0.042 nan 8.230 nan 0.000 0.493 136 R N 0.756 121.260 120.500 0.007 0.000 2.590 136 R HA 0.010 4.349 4.340 -0.001 0.000 0.274 136 R C 0.262 176.569 176.300 0.010 0.000 1.061 136 R CA -0.107 55.996 56.100 0.006 0.000 1.081 136 R CB 0.124 30.426 30.300 0.003 0.000 0.984 136 R HN -0.001 nan 8.270 nan 0.000 0.448 137 D N 1.155 121.561 120.400 0.010 0.000 2.708 137 D HA -0.179 4.460 4.640 -0.001 0.000 0.236 137 D C -1.221 175.090 176.300 0.017 0.000 1.146 137 D CA 1.370 55.377 54.000 0.012 0.000 0.662 137 D CB -0.517 40.290 40.800 0.012 0.000 1.059 137 D HN 0.458 nan 8.370 nan 0.000 0.428 138 K N -0.767 119.644 120.400 0.019 0.000 2.464 138 K HA 0.741 5.060 4.320 -0.001 0.000 0.253 138 K C -1.350 175.267 176.600 0.029 0.000 0.933 138 K CA -0.937 55.366 56.287 0.026 0.000 0.801 138 K CB 3.102 35.620 32.500 0.030 0.000 1.271 138 K HN -0.064 nan 8.250 nan 0.000 0.430 139 V N 1.990 121.925 119.914 0.036 0.000 2.760 139 V HA 0.510 4.629 4.120 -0.001 0.000 0.309 139 V C -0.984 175.148 176.094 0.062 0.000 1.077 139 V CA -0.358 61.968 62.300 0.044 0.000 0.910 139 V CB 2.126 33.971 31.823 0.037 0.000 1.008 139 V HN 0.924 nan 8.190 nan 0.000 0.424 140 T N 2.965 117.571 114.554 0.087 0.000 2.907 140 T HA 0.809 5.158 4.350 -0.001 0.000 0.284 140 T C -0.185 174.624 174.700 0.182 0.000 1.004 140 T CA 0.002 62.189 62.100 0.145 0.000 1.063 140 T CB 1.451 70.428 68.868 0.182 0.000 0.992 140 T HN 1.301 nan 8.240 nan 0.000 0.483 141 S N 2.450 118.231 115.700 0.135 0.000 2.549 141 S HA 0.621 5.091 4.470 -0.001 0.000 0.280 141 S C -0.876 173.551 174.600 -0.288 0.000 1.109 141 S CA -1.074 57.141 58.200 0.024 0.000 0.905 141 S CB 1.151 64.341 63.200 -0.017 0.000 1.081 141 S HN 0.768 nan 8.310 nan 0.000 0.477 142 F N 2.671 122.246 119.950 -0.624 0.000 2.495 142 F HA 0.592 5.118 4.527 -0.001 0.000 0.365 142 F C -0.679 174.747 175.800 -0.624 0.000 1.090 142 F CA -0.039 57.362 58.000 -0.999 0.000 1.235 142 F CB 0.543 39.121 39.000 -0.703 0.000 1.119 142 F HN 0.491 nan 8.300 nan 0.000 0.562 143 V N 5.490 124.467 119.914 -1.562 0.000 2.638 143 V HA 0.433 4.552 4.120 -0.001 0.000 0.306 143 V C -0.661 174.602 176.094 -1.384 0.000 1.052 143 V CA -0.701 60.854 62.300 -1.242 0.000 0.885 143 V CB 1.856 32.975 31.823 -1.173 0.000 0.999 143 V HN 0.913 nan 8.190 nan 0.000 0.424 144 S N 4.493 119.725 115.700 -0.780 0.000 2.638 144 S HA 0.767 5.236 4.470 -0.001 0.000 0.298 144 S C -0.518 173.971 174.600 -0.185 0.000 1.111 144 S CA -0.820 57.127 58.200 -0.422 0.000 1.027 144 S CB 1.472 64.569 63.200 -0.171 0.000 1.064 144 S HN 0.544 nan 8.310 nan 0.000 0.525 145 L N 2.225 123.430 121.223 -0.031 0.000 2.410 145 L HA 0.218 4.557 4.340 -0.001 0.000 0.273 145 L C -0.230 176.650 176.870 0.016 0.000 1.144 145 L CA -0.438 54.427 54.840 0.042 0.000 0.863 145 L CB 0.144 42.255 42.059 0.085 0.000 1.140 145 L HN 0.691 nan 8.230 nan 0.000 0.463 146 D N 3.325 123.737 120.400 0.020 0.000 2.455 146 D HA 0.009 4.648 4.640 -0.001 0.000 0.241 146 D C 1.157 177.491 176.300 0.057 0.000 1.138 146 D CA 0.055 54.071 54.000 0.027 0.000 0.877 146 D CB 0.801 41.614 40.800 0.022 0.000 1.187 146 D HN 0.382 nan 8.370 nan 0.000 0.451 147 R N 1.455 122.001 120.500 0.076 0.000 2.096 147 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 147 R C 0.926 177.340 176.300 0.190 0.000 1.127 147 R CA 0.922 57.114 56.100 0.154 0.000 0.968 147 R CB 0.033 30.435 30.300 0.171 0.000 0.861 147 R HN 0.428 nan 8.270 nan 0.000 0.440 148 D N 0.170 120.631 120.400 0.101 0.000 2.117 148 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 148 D C 1.936 178.273 176.300 0.060 0.000 0.987 148 D CA 1.022 55.060 54.000 0.063 0.000 0.829 148 D CB -0.096 40.723 40.800 0.032 0.000 0.961 148 D HN 0.015 nan 8.370 nan 0.000 0.460 149 V N 1.140 121.089 119.914 0.058 0.000 2.379 149 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 149 V C 2.505 178.631 176.094 0.052 0.000 1.044 149 V CA 1.455 63.777 62.300 0.036 0.000 1.036 149 V CB -0.764 31.072 31.823 0.021 0.000 0.664 149 V HN 0.163 nan 8.190 nan 0.000 0.453 150 A N 0.327 123.207 122.820 0.101 0.000 1.948 150 A HA -0.322 3.998 4.320 -0.001 0.000 0.220 150 A C 2.233 179.955 177.584 0.230 0.000 1.177 150 A CA 2.549 54.667 52.037 0.136 0.000 0.636 150 A CB -0.495 18.574 19.000 0.113 0.000 0.815 150 A HN 0.495 nan 8.150 nan 0.000 0.449 151 K N -0.679 119.879 120.400 0.263 0.000 2.025 151 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 151 K C 1.978 178.596 176.600 0.030 0.000 1.049 151 K CA 2.164 58.519 56.287 0.113 0.000 0.933 151 K CB -0.685 31.778 32.500 -0.062 0.000 0.714 151 K HN 0.406 nan 8.250 nan 0.000 0.438 152 T N 0.990 115.552 114.554 0.014 0.000 2.821 152 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 152 T C 1.777 176.451 174.700 -0.042 0.000 1.046 152 T CA 1.418 63.506 62.100 -0.020 0.000 1.139 152 T CB -0.206 68.650 68.868 -0.020 0.000 0.871 152 T HN 0.146 nan 8.240 nan 0.000 0.454 153 I N 0.715 121.263 120.570 -0.036 0.000 2.226 153 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 153 I C 2.443 178.502 176.117 -0.097 0.000 1.100 153 I CA 0.977 62.226 61.300 -0.084 0.000 1.374 153 I CB -0.380 37.556 38.000 -0.107 0.000 1.057 153 I HN 0.102 nan 8.210 nan 0.000 0.413 154 V N 0.697 120.587 119.914 -0.040 0.000 2.307 154 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 154 V C 2.001 177.973 176.094 -0.203 0.000 1.045 154 V CA 2.041 64.297 62.300 -0.073 0.000 1.024 154 V CB -0.609 31.260 31.823 0.076 0.000 0.651 154 V HN 0.380 nan 8.190 nan 0.000 0.449 155 D N -0.084 120.243 120.400 -0.122 0.000 2.144 155 D HA -0.096 4.543 4.640 -0.001 0.000 0.200 155 D C 1.872 178.080 176.300 -0.154 0.000 0.978 155 D CA 1.437 55.358 54.000 -0.132 0.000 0.833 155 D CB -0.267 40.505 40.800 -0.046 0.000 0.961 155 D HN 0.580 nan 8.370 nan 0.000 0.470 156 N N -1.001 117.622 118.700 -0.128 0.000 2.348 156 N HA 0.060 4.800 4.740 -0.001 0.000 0.183 156 N C 1.209 176.641 175.510 -0.129 0.000 1.094 156 N CA -0.047 52.940 53.050 -0.105 0.000 0.885 156 N CB 1.548 39.992 38.487 -0.071 0.000 1.065 156 N HN -0.070 nan 8.380 nan 0.000 0.472 157 V N 0.856 120.670 119.914 -0.168 0.000 2.784 157 V HA 0.071 4.190 4.120 -0.001 0.000 0.231 157 V C 1.960 177.899 176.094 -0.260 0.000 1.128 157 V CA 0.355 62.532 62.300 -0.205 0.000 1.178 157 V CB -0.346 31.358 31.823 -0.198 0.000 0.943 157 V HN 0.111 nan 8.190 nan 0.000 0.500 158 L N 0.845 121.938 121.223 -0.216 0.000 2.079 158 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 158 L C 2.599 179.341 176.870 -0.213 0.000 1.081 158 L CA 1.706 56.470 54.840 -0.127 0.000 0.752 158 L CB -0.737 41.272 42.059 -0.084 0.000 0.896 158 L HN 0.430 nan 8.230 nan 0.000 0.433 159 A N -0.247 122.302 122.820 -0.453 0.000 2.121 159 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 159 A C 2.280 179.721 177.584 -0.239 0.000 1.154 159 A CA 1.223 52.892 52.037 -0.614 0.000 0.679 159 A CB -0.175 18.315 19.000 -0.850 0.000 0.795 159 A HN 0.355 nan 8.150 nan 0.000 0.458 160 K N -0.625 119.645 120.400 -0.217 0.000 2.099 160 K HA 0.202 4.521 4.320 -0.001 0.000 0.203 160 K C 1.665 178.100 176.600 -0.275 0.000 1.047 160 K CA 0.904 57.102 56.287 -0.148 0.000 0.963 160 K CB -0.172 32.280 32.500 -0.081 0.000 0.759 160 K HN 0.440 nan 8.250 nan 0.000 0.451 161 I N 0.114 120.334 120.570 -0.582 0.000 2.179 161 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 161 I C 0.838 176.595 176.117 -0.600 0.000 1.088 161 I CA 1.391 62.136 61.300 -0.924 0.000 1.357 161 I CB 0.011 37.292 38.000 -1.199 0.000 1.051 161 I HN 0.114 nan 8.210 nan 0.000 0.409 162 Y N 0.371 120.597 120.300 -0.123 0.000 2.801 162 Y HA 0.466 5.015 4.550 -0.001 0.000 0.318 162 Y C 1.690 177.636 175.900 0.077 0.000 1.073 162 Y CA -0.223 57.892 58.100 0.024 0.000 1.360 162 Y CB -0.388 38.094 38.460 0.036 0.000 1.220 162 Y HN -0.002 nan 8.280 nan 0.000 0.536 163 A N 0.589 123.486 122.820 0.129 0.000 1.892 163 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 163 A C 2.243 179.940 177.584 0.189 0.000 1.188 163 A CA 1.933 54.060 52.037 0.150 0.000 0.631 163 A CB -0.197 18.860 19.000 0.095 0.000 0.822 163 A HN 0.485 nan 8.150 nan 0.000 0.447 164 K N -0.700 119.795 120.400 0.158 0.000 2.025 164 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 164 K C 1.866 178.550 176.600 0.140 0.000 1.049 164 K CA 1.545 57.911 56.287 0.131 0.000 0.933 164 K CB -0.361 32.204 32.500 0.107 0.000 0.714 164 K HN 0.532 nan 8.250 nan 0.000 0.438 165 I N 0.008 120.686 120.570 0.180 0.000 2.252 165 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 165 I C 2.374 178.584 176.117 0.155 0.000 1.102 165 I CA 1.137 62.531 61.300 0.157 0.000 1.385 165 I CB -0.268 37.837 38.000 0.175 0.000 1.064 165 I HN 0.121 nan 8.210 nan 0.000 0.414 166 Y N 2.329 122.682 120.300 0.088 0.000 2.128 166 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 166 Y C 2.381 178.308 175.900 0.044 0.000 1.154 166 Y CA 1.788 59.925 58.100 0.061 0.000 1.149 166 Y CB -0.342 38.161 38.460 0.072 0.000 0.976 166 Y HN 0.191 nan 8.280 nan 0.000 0.505 167 N N -0.210 118.566 118.700 0.127 0.000 2.289 167 N HA -0.164 4.576 4.740 -0.001 0.000 0.184 167 N C 2.001 177.491 175.510 -0.033 0.000 1.016 167 N CA 1.482 54.550 53.050 0.030 0.000 0.872 167 N CB -0.638 37.903 38.487 0.090 0.000 0.973 167 N HN 0.546 nan 8.380 nan 0.000 0.433 168 S N -0.078 115.616 115.700 -0.010 0.000 2.489 168 S HA 0.070 4.540 4.470 -0.001 0.000 0.228 168 S C 0.875 175.443 174.600 -0.052 0.000 0.995 168 S CA -0.139 58.051 58.200 -0.017 0.000 0.934 168 S CB -0.272 62.937 63.200 0.015 0.000 0.771 168 S HN 0.130 nan 8.310 nan 0.000 0.522 169 L N 3.285 124.444 121.223 -0.107 0.000 2.439 169 L HA 0.268 4.608 4.340 -0.001 0.000 0.269 169 L C 0.704 177.489 176.870 -0.142 0.000 1.179 169 L CA -0.658 54.105 54.840 -0.129 0.000 0.828 169 L CB 0.033 41.978 42.059 -0.190 0.000 1.106 169 L HN 0.394 nan 8.230 nan 0.000 0.467 170 N N 1.704 120.347 118.700 -0.094 0.000 2.327 170 N HA 0.028 4.768 4.740 -0.001 0.000 0.257 170 N C 0.495 175.948 175.510 -0.096 0.000 1.281 170 N CA -0.446 52.556 53.050 -0.080 0.000 0.942 170 N CB 0.530 38.989 38.487 -0.046 0.000 1.199 170 N HN 0.497 nan 8.380 nan 0.000 0.532 171 K N -0.545 119.813 120.400 -0.070 0.000 2.057 171 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 171 K C 1.143 177.719 176.600 -0.041 0.000 1.049 171 K CA 1.511 57.761 56.287 -0.062 0.000 0.931 171 K CB -0.049 32.428 32.500 -0.040 0.000 0.714 171 K HN 0.551 nan 8.250 nan 0.000 0.440 172 E N 0.571 120.755 120.200 -0.026 0.000 2.072 172 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 172 E C 2.045 178.645 176.600 -0.001 0.000 0.985 172 E CA 1.297 57.694 56.400 -0.005 0.000 0.801 172 E CB 0.009 29.708 29.700 -0.002 0.000 0.750 172 E HN 0.358 nan 8.360 nan 0.000 0.452 173 Q N 0.423 120.211 119.800 -0.019 0.000 2.124 173 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 173 Q C 1.967 177.957 176.000 -0.017 0.000 0.977 173 Q CA 1.216 57.008 55.803 -0.018 0.000 0.850 173 Q CB -0.079 28.640 28.738 -0.033 0.000 0.901 173 Q HN 0.160 nan 8.270 nan 0.000 0.429 174 K N 0.545 120.907 120.400 -0.064 0.000 2.026 174 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 174 K C 1.623 178.283 176.600 0.099 0.000 1.048 174 K CA 1.459 57.724 56.287 -0.037 0.000 0.929 174 K CB -0.005 32.393 32.500 -0.170 0.000 0.713 174 K HN 0.173 nan 8.250 nan 0.000 0.439 175 D N 0.705 121.149 120.400 0.072 0.000 2.178 175 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 175 D C 1.775 178.183 176.300 0.180 0.000 0.980 175 D CA 1.106 55.187 54.000 0.136 0.000 0.842 175 D CB -0.025 40.825 40.800 0.083 0.000 0.948 175 D HN 0.064 nan 8.370 nan 0.000 0.472 176 K N 0.734 121.191 120.400 0.096 0.000 2.057 176 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 176 K C 1.976 178.608 176.600 0.053 0.000 1.049 176 K CA 0.606 56.929 56.287 0.060 0.000 0.931 176 K CB -0.540 31.974 32.500 0.023 0.000 0.714 176 K HN -0.016 nan 8.250 nan 0.000 0.440 177 L N 0.543 121.811 121.223 0.075 0.000 2.013 177 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 177 L C 2.198 179.134 176.870 0.109 0.000 1.073 177 L CA 2.031 56.916 54.840 0.075 0.000 0.753 177 L CB -1.030 41.108 42.059 0.132 0.000 0.890 177 L HN 0.466 nan 8.230 nan 0.000 0.432 178 Y N 0.093 120.421 120.300 0.048 0.000 2.181 178 Y HA -0.229 4.320 4.550 -0.001 0.000 0.288 178 Y C 2.584 178.506 175.900 0.035 0.000 1.146 178 Y CA 1.801 59.927 58.100 0.043 0.000 1.164 178 Y CB -0.274 38.213 38.460 0.045 0.000 0.982 178 Y HN 0.130 nan 8.280 nan 0.000 0.515 179 R N 0.221 120.584 120.500 -0.227 0.000 2.081 179 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 179 R C 1.788 177.959 176.300 -0.214 0.000 1.131 179 R CA 1.504 57.413 56.100 -0.318 0.000 0.960 179 R CB -0.498 29.744 30.300 -0.095 0.000 0.856 179 R HN 0.385 nan 8.270 nan 0.000 0.436 180 D N 0.406 120.735 120.400 -0.119 0.000 2.106 180 D HA -0.149 4.491 4.640 -0.001 0.000 0.191 180 D C 1.999 178.252 176.300 -0.078 0.000 0.997 180 D CA 1.172 55.110 54.000 -0.103 0.000 0.834 180 D CB -0.345 40.400 40.800 -0.092 0.000 0.956 180 D HN -0.031 nan 8.370 nan 0.000 0.448 181 V N 0.695 120.606 119.914 -0.005 0.000 2.287 181 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 181 V C 2.431 178.588 176.094 0.105 0.000 1.053 181 V CA 1.996 64.404 62.300 0.180 0.000 1.027 181 V CB -0.495 31.411 31.823 0.138 0.000 0.646 181 V HN 0.163 nan 8.190 nan 0.000 0.447 182 E N 0.680 120.807 120.200 -0.122 0.000 2.077 182 E HA -0.273 4.077 4.350 -0.001 0.000 0.193 182 E C 2.209 178.764 176.600 -0.075 0.000 0.989 182 E CA 2.087 58.401 56.400 -0.143 0.000 0.800 182 E CB -0.323 29.158 29.700 -0.365 0.000 0.746 182 E HN 0.692 nan 8.360 nan 0.000 0.452 183 E N -0.480 119.657 120.200 -0.104 0.000 2.107 183 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 183 E C 2.094 178.640 176.600 -0.091 0.000 0.982 183 E CA 1.109 57.461 56.400 -0.081 0.000 0.809 183 E CB -0.081 29.562 29.700 -0.094 0.000 0.756 183 E HN 0.413 nan 8.360 nan 0.000 0.459 184 I N -0.053 120.411 120.570 -0.177 0.000 2.339 184 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 184 I C 0.257 176.148 176.117 -0.377 0.000 1.096 184 I CA 0.217 61.294 61.300 -0.372 0.000 1.408 184 I CB 0.157 37.739 38.000 -0.696 0.000 1.092 184 I HN -0.025 nan 8.210 nan 0.000 0.423 185 F N 3.009 122.966 119.950 0.010 0.000 2.405 185 F HA 0.192 4.718 4.527 -0.001 0.000 0.358 185 F C 0.198 176.062 175.800 0.106 0.000 1.151 185 F CA -0.584 57.451 58.000 0.058 0.000 1.161 185 F CB -0.427 38.581 39.000 0.014 0.000 1.245 185 F HN 0.193 nan 8.300 nan 0.000 0.545 186 N N 2.415 121.290 118.700 0.292 0.000 2.525 186 N HA 0.741 5.481 4.740 -0.001 0.000 0.270 186 N C -1.432 174.255 175.510 0.294 0.000 1.321 186 N CA -1.053 52.062 53.050 0.108 0.000 0.797 186 N CB 2.022 40.440 38.487 -0.115 0.000 1.529 186 N HN 0.357 nan 8.380 nan 0.000 0.491 187 Y N -4.327 115.831 120.300 -0.236 0.000 2.741 187 Y HA 0.586 5.135 4.550 -0.001 0.000 0.339 187 Y C -2.053 173.588 175.900 -0.431 0.000 1.226 187 Y CA -1.500 56.512 58.100 -0.147 0.000 1.072 187 Y CB 0.838 39.304 38.460 0.010 0.000 1.331 187 Y HN 0.491 nan 8.280 nan 0.000 0.453 188 Y N 1.346 121.585 120.300 -0.102 0.000 2.331 188 Y HA 0.579 5.129 4.550 -0.001 0.000 0.338 188 Y C 0.206 176.153 175.900 0.077 0.000 0.992 188 Y CA -0.421 57.612 58.100 -0.112 0.000 1.121 188 Y CB 2.152 40.525 38.460 -0.146 0.000 1.184 188 Y HN 0.702 nan 8.280 nan 0.000 0.469 189 S N 5.267 121.020 115.700 0.088 0.000 2.437 189 S HA 0.543 5.013 4.470 -0.001 0.000 0.305 189 S C -0.881 173.783 174.600 0.106 0.000 1.109 189 S CA -0.680 57.601 58.200 0.135 0.000 1.099 189 S CB 0.336 63.573 63.200 0.061 0.000 1.004 189 S HN 0.668 nan 8.310 nan 0.000 0.475 190 I N 5.135 125.770 120.570 0.109 0.000 2.336 190 I HA 0.522 4.692 4.170 -0.001 0.000 0.292 190 I C -0.840 175.314 176.117 0.061 0.000 0.991 190 I CA -0.419 60.931 61.300 0.084 0.000 1.227 190 I CB 0.530 38.580 38.000 0.083 0.000 1.366 190 I HN 0.552 nan 8.210 nan 0.000 0.466 191 K N 6.050 126.479 120.400 0.048 0.000 2.378 191 K HA 0.369 4.689 4.320 -0.001 0.000 0.252 191 K C -0.458 176.161 176.600 0.031 0.000 0.931 191 K CA -0.589 55.719 56.287 0.036 0.000 0.794 191 K CB 2.095 34.612 32.500 0.028 0.000 1.181 191 K HN 0.740 nan 8.250 nan 0.000 0.425 192 S N 0.000 115.716 115.700 0.027 0.000 2.498 192 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 192 S CA 0.000 58.214 58.200 0.023 0.000 1.107 192 S CB 0.000 63.213 63.200 0.022 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517