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 3tmk_1_H DATA FIRST_RESID 3 DATA SEQUENCE GRGKLILIEG LDRTGKTTQC NILYKKLQPN CKLLKFPERS TRIGGLINEY DATA SEQUENCE LTDDSFQLSD QAIHLLFSAN RWEIVDKIKK DLLEGKNIVM DRYVYSGVAY DATA SEQUENCE SAAKGTNGMD LDWCLQPDVG LLKPDLTLFL STQDVDNNAE KSGFGDERYE DATA SEQUENCE TVKFQEKVKQ TFMKLLDKEI RKGDESITIV DVTNKGIQEV EALIWQIVEP DATA SEQUENCE VLSTHIDHDK FSFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.928 174.900 0.046 0.000 0.946 3 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 4 R N -1.056 119.424 120.500 -0.033 0.000 2.888 4 R HA 0.823 5.164 4.340 0.002 0.000 0.264 4 R C 0.517 176.810 176.300 -0.011 0.000 1.045 4 R CA -0.424 55.704 56.100 0.047 0.000 0.962 4 R CB 0.977 31.244 30.300 -0.055 0.000 1.210 4 R HN 1.076 nan 8.270 nan 0.000 0.479 5 G N 0.683 109.503 108.800 0.033 0.000 2.683 5 G HA2 0.259 4.219 3.960 0.002 0.000 0.260 5 G HA3 0.259 4.219 3.960 0.002 0.000 0.260 5 G C -0.734 174.164 174.900 -0.004 0.000 1.238 5 G CA -0.657 44.458 45.100 0.025 0.000 0.934 5 G HN 0.376 nan 8.290 nan 0.000 0.534 6 K N -0.355 120.047 120.400 0.004 0.000 2.259 6 K HA 0.389 4.710 4.320 0.002 0.000 0.252 6 K C -1.251 175.354 176.600 0.009 0.000 0.936 6 K CA -0.994 55.286 56.287 -0.011 0.000 0.810 6 K CB 2.449 34.936 32.500 -0.022 0.000 1.143 6 K HN 0.243 nan 8.250 nan 0.000 0.427 7 L N 3.683 124.908 121.223 0.004 0.000 2.257 7 L HA 0.422 4.763 4.340 0.002 0.000 0.290 7 L C -0.983 175.882 176.870 -0.008 0.000 1.044 7 L CA -0.341 54.496 54.840 -0.005 0.000 0.810 7 L CB 0.283 42.336 42.059 -0.011 0.000 1.193 7 L HN 0.504 nan 8.230 nan 0.000 0.425 8 I N 5.959 126.528 120.570 -0.002 0.000 2.389 8 I HA 0.397 4.568 4.170 0.002 0.000 0.288 8 I C -0.828 175.302 176.117 0.021 0.000 0.999 8 I CA -0.476 60.834 61.300 0.016 0.000 1.129 8 I CB 1.797 39.815 38.000 0.031 0.000 1.288 8 I HN 0.493 nan 8.210 nan 0.000 0.444 9 L N 8.072 129.328 121.223 0.054 0.000 2.329 9 L HA 0.689 5.030 4.340 0.002 0.000 0.279 9 L C -1.284 175.656 176.870 0.116 0.000 1.014 9 L CA -0.231 54.663 54.840 0.091 0.000 0.814 9 L CB 1.234 43.391 42.059 0.162 0.000 1.257 9 L HN 0.359 nan 8.230 nan 0.000 0.424 10 I N 4.631 125.266 120.570 0.107 0.000 2.378 10 I HA 0.543 4.714 4.170 0.002 0.000 0.291 10 I C -0.033 176.154 176.117 0.117 0.000 0.992 10 I CA -0.125 61.224 61.300 0.082 0.000 1.154 10 I CB 1.388 39.414 38.000 0.044 0.000 1.315 10 I HN 0.609 nan 8.210 nan 0.000 0.448 11 E N 3.332 123.592 120.200 0.100 0.000 2.339 11 E HA 0.899 5.250 4.350 0.002 0.000 0.262 11 E C -0.383 176.108 176.600 -0.181 0.000 0.934 11 E CA -0.858 55.627 56.400 0.141 0.000 0.802 11 E CB 2.586 32.499 29.700 0.355 0.000 1.275 11 E HN 0.725 nan 8.360 nan 0.000 0.427 12 G N 0.009 108.686 108.800 -0.206 0.000 2.336 12 G HA2 0.176 4.136 3.960 0.002 0.000 0.300 12 G HA3 0.176 4.136 3.960 0.002 0.000 0.300 12 G C -0.988 173.893 174.900 -0.031 0.000 1.375 12 G CA -0.935 43.814 45.100 -0.585 0.000 0.885 12 G HN 0.286 nan 8.290 nan 0.000 0.599 13 L N 0.131 121.342 121.223 -0.020 0.000 2.464 13 L HA 0.276 4.616 4.340 0.002 0.000 0.224 13 L C 0.577 177.602 176.870 0.258 0.000 1.219 13 L CA -0.541 54.457 54.840 0.264 0.000 0.831 13 L CB 0.168 42.326 42.059 0.165 0.000 1.284 13 L HN 0.500 nan 8.230 nan 0.000 0.522 14 D N 0.754 121.366 120.400 0.353 0.000 2.372 14 D HA 0.054 4.695 4.640 0.002 0.000 0.243 14 D C -0.019 176.399 176.300 0.197 0.000 1.121 14 D CA -0.123 54.065 54.000 0.314 0.000 0.898 14 D CB 0.665 41.732 40.800 0.446 0.000 1.202 14 D HN 0.321 nan 8.370 nan 0.000 0.428 15 R N 0.833 121.422 120.500 0.149 0.000 3.209 15 R HA -0.132 4.209 4.340 0.002 0.000 0.252 15 R C 0.377 176.680 176.300 0.006 0.000 0.958 15 R CA 0.594 56.734 56.100 0.067 0.000 0.651 15 R CB -2.909 27.405 30.300 0.023 0.000 1.142 15 R HN 0.705 nan 8.270 nan 0.000 0.441 16 T N -4.551 110.002 114.554 -0.002 0.000 3.337 16 T HA 0.382 4.733 4.350 0.002 0.000 0.299 16 T C 1.032 175.702 174.700 -0.050 0.000 0.998 16 T CA 0.477 62.545 62.100 -0.054 0.000 0.948 16 T CB 1.135 69.937 68.868 -0.110 0.000 1.170 16 T HN 0.868 nan 8.240 nan 0.000 0.508 17 G N 2.244 111.033 108.800 -0.018 0.000 2.203 17 G HA2 -0.354 3.607 3.960 0.002 0.000 0.263 17 G HA3 -0.354 3.607 3.960 0.002 0.000 0.263 17 G C 0.855 175.751 174.900 -0.007 0.000 1.012 17 G CA 0.817 45.910 45.100 -0.011 0.000 0.749 17 G HN 0.601 nan 8.290 nan 0.000 0.512 18 K N -0.690 119.708 120.400 -0.004 0.000 2.026 18 K HA -0.070 4.251 4.320 0.002 0.000 0.208 18 K C 2.689 179.299 176.600 0.016 0.000 1.048 18 K CA 1.836 58.125 56.287 0.004 0.000 0.929 18 K CB -0.351 32.160 32.500 0.018 0.000 0.713 18 K HN 0.386 nan 8.250 nan 0.000 0.439 19 T N 0.841 115.408 114.554 0.022 0.000 2.708 19 T HA -0.147 4.204 4.350 0.002 0.000 0.266 19 T C 1.965 176.676 174.700 0.018 0.000 1.037 19 T CA 1.881 63.991 62.100 0.017 0.000 1.146 19 T CB -0.507 68.373 68.868 0.019 0.000 0.865 19 T HN 0.276 nan 8.240 nan 0.000 0.435 20 T N 2.383 116.948 114.554 0.018 0.000 2.607 20 T HA -0.162 4.189 4.350 0.002 0.000 0.267 20 T C 2.189 176.904 174.700 0.025 0.000 1.049 20 T CA 1.167 63.279 62.100 0.019 0.000 1.162 20 T CB -0.383 68.493 68.868 0.012 0.000 0.863 20 T HN 0.286 nan 8.240 nan 0.000 0.424 21 Q N 0.205 120.018 119.800 0.022 0.000 2.135 21 Q HA -0.065 4.276 4.340 0.002 0.000 0.204 21 Q C 2.730 178.760 176.000 0.051 0.000 0.981 21 Q CA 0.980 56.802 55.803 0.032 0.000 0.856 21 Q CB -1.187 27.565 28.738 0.023 0.000 0.902 21 Q HN 0.552 nan 8.270 nan 0.000 0.425 22 C N 1.146 120.473 119.300 0.044 0.000 2.425 22 C HA -0.066 4.395 4.460 0.002 0.000 0.277 22 C C 2.453 177.496 174.990 0.089 0.000 1.280 22 C CA 0.391 59.440 59.018 0.051 0.000 1.744 22 C CB -0.949 26.799 27.740 0.014 0.000 1.989 22 C HN 0.525 nan 8.230 nan 0.000 0.491 23 N N 0.878 119.628 118.700 0.083 0.000 2.142 23 N HA -0.007 4.734 4.740 0.002 0.000 0.186 23 N C 1.583 177.182 175.510 0.148 0.000 1.023 23 N CA 1.235 54.373 53.050 0.147 0.000 0.852 23 N CB -0.332 38.211 38.487 0.093 0.000 0.998 23 N HN 0.483 nan 8.380 nan 0.000 0.424 24 I N 0.828 121.445 120.570 0.078 0.000 2.127 24 I HA -0.269 3.902 4.170 0.002 0.000 0.241 24 I C 2.296 178.438 176.117 0.042 0.000 1.075 24 I CA 0.764 62.085 61.300 0.035 0.000 1.334 24 I CB -0.246 37.765 38.000 0.017 0.000 1.040 24 I HN 0.067 nan 8.210 nan 0.000 0.405 25 L N 0.212 121.487 121.223 0.087 0.000 2.042 25 L HA -0.286 4.055 4.340 0.002 0.000 0.210 25 L C 2.470 179.427 176.870 0.144 0.000 1.076 25 L CA 1.950 56.863 54.840 0.122 0.000 0.749 25 L CB -1.055 41.096 42.059 0.154 0.000 0.893 25 L HN 0.289 nan 8.230 nan 0.000 0.432 26 Y N 0.673 120.985 120.300 0.020 0.000 2.097 26 Y HA -0.300 4.251 4.550 0.001 0.000 0.282 26 Y C 2.487 178.387 175.900 -0.001 0.000 1.152 26 Y CA 2.335 60.442 58.100 0.012 0.000 1.136 26 Y CB -0.483 37.977 38.460 0.001 0.000 0.975 26 Y HN 0.198 nan 8.280 nan 0.000 0.498 27 K N 0.207 120.488 120.400 -0.197 0.000 2.063 27 K HA -0.204 4.117 4.320 0.002 0.000 0.208 27 K C 2.186 178.655 176.600 -0.218 0.000 1.048 27 K CA 1.898 57.995 56.287 -0.316 0.000 0.928 27 K CB -0.202 32.200 32.500 -0.164 0.000 0.713 27 K HN 0.191 nan 8.250 nan 0.000 0.442 28 K N 0.703 121.017 120.400 -0.144 0.000 2.044 28 K HA -0.103 4.218 4.320 0.002 0.000 0.210 28 K C 1.691 178.226 176.600 -0.109 0.000 1.049 28 K CA 1.335 57.525 56.287 -0.162 0.000 0.927 28 K CB -0.038 32.336 32.500 -0.210 0.000 0.713 28 K HN 0.073 nan 8.250 nan 0.000 0.443 29 L N 0.775 121.974 121.223 -0.041 0.000 2.554 29 L HA -0.009 4.332 4.340 0.002 0.000 0.226 29 L C 0.723 177.575 176.870 -0.030 0.000 1.137 29 L CA 0.068 54.920 54.840 0.019 0.000 0.863 29 L CB -0.208 41.916 42.059 0.108 0.000 0.985 29 L HN 0.244 nan 8.230 nan 0.000 0.451 30 Q N 1.040 120.759 119.800 -0.135 0.000 2.454 30 Q HA 0.045 4.386 4.340 0.002 0.000 0.247 30 Q C -1.094 174.857 176.000 -0.081 0.000 1.028 30 Q CA -1.089 54.626 55.803 -0.146 0.000 0.910 30 Q CB 0.728 29.293 28.738 -0.289 0.000 1.276 30 Q HN -0.009 nan 8.270 nan 0.000 0.489 31 P HA -0.086 nan 4.420 nan 0.000 0.230 31 P C 0.098 177.396 177.300 -0.004 0.000 1.168 31 P CA 0.859 63.933 63.100 -0.044 0.000 0.793 31 P CB 0.183 31.869 31.700 -0.024 0.000 0.851 32 N N -0.036 118.672 118.700 0.013 0.000 2.926 32 N HA 0.070 4.811 4.740 0.002 0.000 0.284 32 N C -0.878 174.672 175.510 0.067 0.000 1.303 32 N CA -0.109 52.965 53.050 0.040 0.000 1.062 32 N CB -0.287 38.223 38.487 0.039 0.000 1.389 32 N HN 0.110 nan 8.380 nan 0.000 0.538 33 C N 0.463 119.820 119.300 0.096 0.000 2.985 33 C HA 0.472 4.933 4.460 0.002 0.000 0.314 33 C C -1.361 173.800 174.990 0.285 0.000 1.215 33 C CA -0.839 58.278 59.018 0.165 0.000 1.414 33 C CB 1.562 29.411 27.740 0.181 0.000 1.842 33 C HN 0.224 nan 8.230 nan 0.000 0.477 34 K N 2.515 123.035 120.400 0.200 0.000 2.281 34 K HA 0.739 5.060 4.320 0.002 0.000 0.242 34 K C -1.435 175.092 176.600 -0.122 0.000 0.971 34 K CA -0.612 55.728 56.287 0.088 0.000 0.834 34 K CB 2.080 34.590 32.500 0.016 0.000 1.181 34 K HN 0.616 nan 8.250 nan 0.000 0.435 35 L N 2.349 123.311 121.223 -0.435 0.000 2.362 35 L HA 0.525 4.866 4.340 0.002 0.000 0.275 35 L C -1.685 174.977 176.870 -0.348 0.000 0.998 35 L CA -0.814 53.702 54.840 -0.539 0.000 0.820 35 L CB 1.516 42.919 42.059 -1.092 0.000 1.270 35 L HN 0.481 nan 8.230 nan 0.000 0.415 36 L N 4.595 125.649 121.223 -0.282 0.000 2.408 36 L HA 0.663 5.004 4.340 0.002 0.000 0.268 36 L C -1.328 175.334 176.870 -0.347 0.000 0.986 36 L CA -0.389 54.254 54.840 -0.330 0.000 0.820 36 L CB 1.797 43.649 42.059 -0.345 0.000 1.303 36 L HN 0.751 nan 8.230 nan 0.000 0.411 37 K N 3.602 123.756 120.400 -0.410 0.000 2.443 37 K HA 0.650 4.971 4.320 0.002 0.000 0.252 37 K C -1.932 174.440 176.600 -0.380 0.000 0.933 37 K CA -0.424 55.692 56.287 -0.285 0.000 0.792 37 K CB 1.249 33.663 32.500 -0.144 0.000 1.185 37 K HN 0.449 nan 8.250 nan 0.000 0.425 38 F N 4.107 124.099 119.950 0.069 0.000 2.495 38 F HA 0.429 4.957 4.527 0.001 0.000 0.327 38 F C -1.906 173.963 175.800 0.116 0.000 1.103 38 F CA -2.377 55.686 58.000 0.104 0.000 0.949 38 F CB 1.573 40.655 39.000 0.137 0.000 1.142 38 F HN 0.404 nan 8.300 nan 0.000 0.457 39 P HA -0.003 nan 4.420 nan 0.000 0.271 39 P C -0.463 176.977 177.300 0.233 0.000 1.216 39 P CA -0.156 63.203 63.100 0.431 0.000 0.776 39 P CB 0.994 32.917 31.700 0.372 0.000 0.881 40 E N 3.469 123.822 120.200 0.255 0.000 1.861 40 E HA 0.042 4.393 4.350 0.002 0.000 0.263 40 E C 0.805 177.437 176.600 0.053 0.000 1.137 40 E CA -0.205 56.228 56.400 0.055 0.000 0.944 40 E CB -0.041 29.676 29.700 0.029 0.000 1.092 40 E HN 0.280 nan 8.360 nan 0.000 0.420 41 R N 0.833 121.344 120.500 0.019 0.000 2.328 41 R HA -0.078 4.262 4.340 0.002 0.000 0.207 41 R C 1.917 178.207 176.300 -0.015 0.000 1.056 41 R CA 0.994 57.090 56.100 -0.008 0.000 1.016 41 R CB 0.025 30.314 30.300 -0.017 0.000 0.872 41 R HN 0.281 nan 8.270 nan 0.000 0.471 42 S N -0.159 115.535 115.700 -0.010 0.000 2.527 42 S HA -0.056 4.415 4.470 0.002 0.000 0.222 42 S C 1.128 175.727 174.600 -0.002 0.000 0.985 42 S CA 0.259 58.453 58.200 -0.010 0.000 0.921 42 S CB -0.127 63.066 63.200 -0.012 0.000 0.772 42 S HN 0.294 nan 8.310 nan 0.000 0.529 43 T N -0.855 113.703 114.554 0.006 0.000 2.824 43 T HA 0.438 4.789 4.350 0.002 0.000 0.277 43 T C 1.093 175.793 174.700 0.000 0.000 0.975 43 T CA -0.919 61.188 62.100 0.011 0.000 0.966 43 T CB 0.870 69.755 68.868 0.029 0.000 1.054 43 T HN 0.088 nan 8.240 nan 0.000 0.533 44 R N -0.030 120.473 120.500 0.004 0.000 2.073 44 R HA -0.016 4.325 4.340 0.002 0.000 0.234 44 R C 2.355 178.649 176.300 -0.010 0.000 1.134 44 R CA 1.496 57.596 56.100 0.000 0.000 0.952 44 R CB -0.775 29.529 30.300 0.007 0.000 0.850 44 R HN 0.687 nan 8.270 nan 0.000 0.433 45 I N 0.089 120.653 120.570 -0.009 0.000 2.226 45 I HA -0.194 3.977 4.170 0.002 0.000 0.245 45 I C 2.557 178.632 176.117 -0.069 0.000 1.100 45 I CA 1.476 62.758 61.300 -0.031 0.000 1.374 45 I CB -0.660 37.330 38.000 -0.017 0.000 1.057 45 I HN 0.308 nan 8.210 nan 0.000 0.413 46 G N 0.423 109.198 108.800 -0.041 0.000 2.442 46 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 46 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 46 G C 1.719 176.565 174.900 -0.090 0.000 1.141 46 G CA 0.840 45.908 45.100 -0.054 0.000 0.763 46 G HN 0.504 nan 8.290 nan 0.000 0.554 47 G N 0.826 109.585 108.800 -0.068 0.000 2.422 47 G HA2 -0.123 3.838 3.960 0.002 0.000 0.218 47 G HA3 -0.123 3.838 3.960 0.002 0.000 0.218 47 G C 1.792 176.613 174.900 -0.133 0.000 1.146 47 G CA 0.717 45.770 45.100 -0.078 0.000 0.769 47 G HN 0.433 nan 8.290 nan 0.000 0.547 48 L N -0.072 121.076 121.223 -0.126 0.000 2.093 48 L HA 0.053 4.394 4.340 0.002 0.000 0.208 48 L C 2.774 179.385 176.870 -0.432 0.000 1.085 48 L CA 0.447 55.167 54.840 -0.201 0.000 0.755 48 L CB -0.311 41.751 42.059 0.005 0.000 0.904 48 L HN 0.171 nan 8.230 nan 0.000 0.435 49 I N 0.188 120.549 120.570 -0.348 0.000 2.226 49 I HA -0.306 3.865 4.170 0.002 0.000 0.245 49 I C 2.344 178.269 176.117 -0.319 0.000 1.100 49 I CA 1.459 62.489 61.300 -0.450 0.000 1.374 49 I CB -0.339 37.316 38.000 -0.576 0.000 1.057 49 I HN 0.339 nan 8.210 nan 0.000 0.413 50 N N 0.980 119.533 118.700 -0.245 0.000 2.120 50 N HA -0.221 4.520 4.740 0.002 0.000 0.188 50 N C 1.752 177.116 175.510 -0.243 0.000 1.024 50 N CA 1.583 54.524 53.050 -0.182 0.000 0.852 50 N CB -0.013 38.401 38.487 -0.123 0.000 1.003 50 N HN 0.321 nan 8.380 nan 0.000 0.424 51 E N -1.216 118.769 120.200 -0.359 0.000 2.110 51 E HA -0.229 4.122 4.350 0.002 0.000 0.193 51 E C 1.560 177.832 176.600 -0.546 0.000 0.988 51 E CA 0.939 57.088 56.400 -0.418 0.000 0.804 51 E CB -0.288 29.136 29.700 -0.461 0.000 0.745 51 E HN 0.526 nan 8.360 nan 0.000 0.458 52 Y N 1.591 121.312 120.300 -0.965 0.000 2.128 52 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 52 Y C 1.974 177.686 175.900 -0.313 0.000 1.154 52 Y CA 1.451 59.169 58.100 -0.636 0.000 1.149 52 Y CB -0.200 37.948 38.460 -0.520 0.000 0.976 52 Y HN -0.062 nan 8.280 nan 0.000 0.505 53 L N -0.543 120.522 121.223 -0.263 0.000 2.093 53 L HA -0.168 4.173 4.340 0.002 0.000 0.208 53 L C 2.344 179.053 176.870 -0.269 0.000 1.085 53 L CA 1.954 56.619 54.840 -0.293 0.000 0.755 53 L CB -0.735 41.238 42.059 -0.143 0.000 0.904 53 L HN 0.442 nan 8.230 nan 0.000 0.435 54 T N -5.871 108.555 114.554 -0.214 0.000 3.014 54 T HA 0.047 4.398 4.350 0.002 0.000 0.250 54 T C 0.478 175.100 174.700 -0.130 0.000 1.060 54 T CA -0.248 61.760 62.100 -0.153 0.000 1.040 54 T CB 0.278 69.080 68.868 -0.110 0.000 0.971 54 T HN -0.037 nan 8.240 nan 0.000 0.497 55 D N 2.180 122.499 120.400 -0.135 0.000 2.471 55 D HA 0.238 4.879 4.640 0.002 0.000 0.245 55 D C -0.101 176.168 176.300 -0.052 0.000 1.116 55 D CA -0.459 53.504 54.000 -0.063 0.000 0.853 55 D CB 1.691 42.490 40.800 -0.002 0.000 1.123 55 D HN 0.240 nan 8.370 nan 0.000 0.540 56 D N 1.075 121.438 120.400 -0.063 0.000 2.378 56 D HA -0.148 4.493 4.640 0.002 0.000 0.227 56 D C 1.299 177.596 176.300 -0.004 0.000 1.012 56 D CA 0.607 54.569 54.000 -0.062 0.000 0.905 56 D CB 0.066 40.825 40.800 -0.070 0.000 0.895 56 D HN 0.173 nan 8.370 nan 0.000 0.532 57 S N -0.903 114.815 115.700 0.030 0.000 2.496 57 S HA 0.009 4.480 4.470 0.002 0.000 0.224 57 S C 0.548 175.195 174.600 0.078 0.000 0.996 57 S CA -0.729 57.494 58.200 0.038 0.000 0.927 57 S CB -0.791 62.428 63.200 0.031 0.000 0.774 57 S HN 0.225 nan 8.310 nan 0.000 0.524 58 F N 4.698 124.629 119.950 -0.031 0.000 2.468 58 F HA 0.350 4.877 4.527 0.001 0.000 0.356 58 F C 0.168 175.994 175.800 0.043 0.000 1.167 58 F CA -0.797 57.208 58.000 0.008 0.000 1.135 58 F CB 0.240 39.250 39.000 0.017 0.000 1.197 58 F HN 0.159 nan 8.300 nan 0.000 0.569 59 Q N 6.684 126.422 119.800 -0.104 0.000 2.257 59 Q HA 0.554 4.895 4.340 0.002 0.000 0.255 59 Q C -1.379 174.589 176.000 -0.054 0.000 0.920 59 Q CA -0.946 54.857 55.803 -0.000 0.000 0.927 59 Q CB 2.595 31.309 28.738 -0.040 0.000 1.229 59 Q HN 0.673 nan 8.270 nan 0.000 0.433 60 L N 1.164 122.498 121.223 0.184 0.000 2.549 60 L HA 0.250 4.591 4.340 0.002 0.000 0.259 60 L C -0.565 176.403 176.870 0.164 0.000 0.934 60 L CA -0.247 54.678 54.840 0.141 0.000 0.865 60 L CB 2.279 44.487 42.059 0.249 0.000 1.352 60 L HN 0.750 nan 8.230 nan 0.000 0.410 61 S N 1.828 117.580 115.700 0.086 0.000 2.572 61 S HA 0.153 4.624 4.470 0.002 0.000 0.279 61 S C 0.626 175.288 174.600 0.103 0.000 1.341 61 S CA 0.005 58.255 58.200 0.084 0.000 1.043 61 S CB 0.603 63.831 63.200 0.047 0.000 0.887 61 S HN 0.669 nan 8.310 nan 0.000 0.516 62 D N 2.150 122.619 120.400 0.115 0.000 2.116 62 D HA -0.152 4.489 4.640 0.002 0.000 0.193 62 D C 2.019 178.429 176.300 0.182 0.000 0.998 62 D CA 1.907 55.996 54.000 0.149 0.000 0.836 62 D CB -0.425 40.437 40.800 0.103 0.000 0.951 62 D HN 0.736 nan 8.370 nan 0.000 0.449 63 Q N 0.454 120.336 119.800 0.136 0.000 2.084 63 Q HA -0.025 4.316 4.340 0.002 0.000 0.202 63 Q C 2.144 178.324 176.000 0.299 0.000 0.978 63 Q CA 1.632 57.594 55.803 0.265 0.000 0.844 63 Q CB -0.380 28.440 28.738 0.137 0.000 0.898 63 Q HN 0.296 nan 8.270 nan 0.000 0.426 64 A N 0.429 123.347 122.820 0.163 0.000 1.845 64 A HA -0.188 4.133 4.320 0.002 0.000 0.215 64 A C 2.086 179.712 177.584 0.070 0.000 1.195 64 A CA 1.437 53.539 52.037 0.108 0.000 0.616 64 A CB -0.805 18.231 19.000 0.059 0.000 0.832 64 A HN 0.374 nan 8.150 nan 0.000 0.443 65 I N -0.527 120.041 120.570 -0.002 0.000 2.163 65 I HA -0.265 3.906 4.170 0.002 0.000 0.243 65 I C 2.205 178.361 176.117 0.064 0.000 1.085 65 I CA 2.412 63.614 61.300 -0.163 0.000 1.347 65 I CB -0.760 36.898 38.000 -0.570 0.000 1.044 65 I HN 0.603 nan 8.210 nan 0.000 0.408 66 H N 0.164 119.330 119.070 0.159 0.000 2.353 66 H HA -0.178 4.379 4.556 0.002 0.000 0.298 66 H C 2.081 177.503 175.328 0.158 0.000 1.103 66 H CA 2.367 58.560 56.048 0.242 0.000 1.293 66 H CB -0.257 29.676 29.762 0.285 0.000 1.372 66 H HN 0.401 nan 8.280 nan 0.000 0.501 67 L N -0.364 120.934 121.223 0.124 0.000 2.156 67 L HA -0.120 4.221 4.340 0.002 0.000 0.208 67 L C 2.444 179.298 176.870 -0.027 0.000 1.095 67 L CA 0.564 55.418 54.840 0.024 0.000 0.770 67 L CB -0.296 41.812 42.059 0.081 0.000 0.914 67 L HN 0.350 nan 8.230 nan 0.000 0.439 68 L N -1.325 119.874 121.223 -0.041 0.000 2.056 68 L HA -0.218 4.123 4.340 0.002 0.000 0.207 68 L C 2.601 179.408 176.870 -0.106 0.000 1.078 68 L CA 1.364 56.145 54.840 -0.098 0.000 0.749 68 L CB -0.486 41.462 42.059 -0.185 0.000 0.901 68 L HN 0.139 nan 8.230 nan 0.000 0.433 69 F N -0.088 119.771 119.950 -0.153 0.000 2.126 69 F HA -0.275 4.253 4.527 0.002 0.000 0.299 69 F C 3.036 178.683 175.800 -0.254 0.000 1.096 69 F CA 1.828 59.717 58.000 -0.184 0.000 1.255 69 F CB -0.715 38.157 39.000 -0.213 0.000 0.997 69 F HN 0.036 nan 8.300 nan 0.000 0.479 70 S N -0.356 115.289 115.700 -0.091 0.000 2.355 70 S HA -0.137 4.334 4.470 0.002 0.000 0.222 70 S C 2.349 176.956 174.600 0.012 0.000 1.031 70 S CA 1.074 59.181 58.200 -0.154 0.000 0.993 70 S CB -0.619 62.491 63.200 -0.150 0.000 0.859 70 S HN 0.292 nan 8.310 nan 0.000 0.453 71 A N 2.123 124.983 122.820 0.067 0.000 1.940 71 A HA -0.189 4.132 4.320 0.002 0.000 0.219 71 A C 2.091 179.738 177.584 0.105 0.000 1.176 71 A CA 1.876 53.991 52.037 0.131 0.000 0.631 71 A CB -1.285 17.741 19.000 0.043 0.000 0.814 71 A HN 0.791 nan 8.150 nan 0.000 0.446 72 N N -0.611 118.107 118.700 0.030 0.000 2.137 72 N HA -0.208 4.533 4.740 0.002 0.000 0.190 72 N C 1.999 177.535 175.510 0.044 0.000 1.017 72 N CA 1.438 54.523 53.050 0.059 0.000 0.859 72 N CB -0.101 38.429 38.487 0.073 0.000 1.002 72 N HN 0.557 nan 8.380 nan 0.000 0.428 73 R N -0.583 119.779 120.500 -0.229 0.000 2.062 73 R HA -0.080 4.261 4.340 0.002 0.000 0.229 73 R C 2.075 178.286 176.300 -0.149 0.000 1.128 73 R CA 1.407 57.233 56.100 -0.457 0.000 0.960 73 R CB -0.411 29.377 30.300 -0.854 0.000 0.855 73 R HN 0.348 nan 8.270 nan 0.000 0.432 74 W N 2.187 123.431 121.300 -0.094 0.000 2.331 74 W HA -0.203 4.458 4.660 0.002 0.000 0.291 74 W C 1.928 178.451 176.519 0.008 0.000 1.214 74 W CA 1.361 58.681 57.345 -0.041 0.000 1.228 74 W CB 0.008 29.427 29.460 -0.069 0.000 1.135 74 W HN 0.308 nan 8.180 nan 0.000 0.537 75 E N -0.699 119.641 120.200 0.234 0.000 2.482 75 E HA -0.062 4.289 4.350 0.002 0.000 0.196 75 E C 1.468 178.163 176.600 0.157 0.000 1.047 75 E CA 0.910 57.414 56.400 0.172 0.000 0.869 75 E CB -0.322 29.453 29.700 0.126 0.000 0.836 75 E HN 0.348 nan 8.360 nan 0.000 0.520 76 I N -0.066 120.615 120.570 0.184 0.000 4.312 76 I HA -0.046 4.124 4.170 0.002 0.000 0.324 76 I C 1.881 178.088 176.117 0.151 0.000 1.298 76 I CA -0.038 61.370 61.300 0.178 0.000 1.231 76 I CB 0.888 39.047 38.000 0.265 0.000 1.152 76 I HN -0.019 nan 8.210 nan 0.000 0.421 77 V N 1.301 121.294 119.914 0.131 0.000 2.546 77 V HA -0.324 3.797 4.120 0.002 0.000 0.254 77 V C 1.887 178.019 176.094 0.063 0.000 1.076 77 V CA 2.316 64.661 62.300 0.076 0.000 1.087 77 V CB -0.331 31.471 31.823 -0.035 0.000 0.674 77 V HN 0.402 nan 8.190 nan 0.000 0.470 78 D N -0.654 119.797 120.400 0.085 0.000 2.144 78 D HA -0.101 4.540 4.640 0.002 0.000 0.200 78 D C 2.241 178.565 176.300 0.040 0.000 0.978 78 D CA 0.826 54.862 54.000 0.059 0.000 0.833 78 D CB -0.169 40.674 40.800 0.071 0.000 0.961 78 D HN 0.303 nan 8.370 nan 0.000 0.470 79 K N 0.719 121.150 120.400 0.051 0.000 2.025 79 K HA -0.045 4.276 4.320 0.002 0.000 0.207 79 K C 2.287 178.906 176.600 0.032 0.000 1.049 79 K CA 0.362 56.673 56.287 0.041 0.000 0.933 79 K CB -0.494 32.030 32.500 0.041 0.000 0.714 79 K HN 0.203 nan 8.250 nan 0.000 0.438 80 I N 1.096 121.685 120.570 0.032 0.000 2.068 80 I HA -0.392 3.779 4.170 0.002 0.000 0.238 80 I C 2.613 178.734 176.117 0.007 0.000 1.046 80 I CA 1.742 63.053 61.300 0.018 0.000 1.306 80 I CB -0.387 37.626 38.000 0.021 0.000 1.023 80 I HN 0.217 nan 8.210 nan 0.000 0.399 81 K N 1.349 121.725 120.400 -0.040 0.000 2.074 81 K HA -0.283 4.038 4.320 0.002 0.000 0.209 81 K C 2.197 178.795 176.600 -0.003 0.000 1.048 81 K CA 2.023 58.242 56.287 -0.113 0.000 0.926 81 K CB -0.149 32.209 32.500 -0.235 0.000 0.713 81 K HN 0.188 nan 8.250 nan 0.000 0.444 82 K N 0.190 120.602 120.400 0.020 0.000 2.057 82 K HA -0.185 4.136 4.320 0.002 0.000 0.207 82 K C 1.341 177.988 176.600 0.078 0.000 1.049 82 K CA 2.022 58.342 56.287 0.055 0.000 0.931 82 K CB -0.075 32.454 32.500 0.049 0.000 0.714 82 K HN 0.145 nan 8.250 nan 0.000 0.440 83 D N 1.140 121.579 120.400 0.065 0.000 2.084 83 D HA -0.160 4.481 4.640 0.002 0.000 0.194 83 D C 2.076 178.433 176.300 0.094 0.000 0.990 83 D CA 1.157 55.199 54.000 0.071 0.000 0.826 83 D CB -0.275 40.556 40.800 0.052 0.000 0.971 83 D HN 0.222 nan 8.370 nan 0.000 0.453 84 L N 0.354 121.641 121.223 0.107 0.000 2.013 84 L HA -0.187 4.154 4.340 0.002 0.000 0.212 84 L C 2.541 179.507 176.870 0.161 0.000 1.073 84 L CA 0.848 55.771 54.840 0.138 0.000 0.753 84 L CB -0.425 41.763 42.059 0.215 0.000 0.890 84 L HN 0.059 nan 8.230 nan 0.000 0.432 85 L N -0.699 120.636 121.223 0.186 0.000 2.275 85 L HA -0.163 4.178 4.340 0.002 0.000 0.215 85 L C 2.123 179.198 176.870 0.341 0.000 1.119 85 L CA 0.881 55.862 54.840 0.236 0.000 0.790 85 L CB -0.374 41.794 42.059 0.182 0.000 0.919 85 L HN 0.314 nan 8.230 nan 0.000 0.443 86 E N -0.285 120.031 120.200 0.192 0.000 2.502 86 E HA 0.019 4.370 4.350 0.002 0.000 0.194 86 E C 1.428 178.093 176.600 0.110 0.000 1.062 86 E CA 0.496 56.977 56.400 0.135 0.000 0.867 86 E CB 0.253 30.010 29.700 0.096 0.000 0.888 86 E HN 0.538 nan 8.360 nan 0.000 0.510 87 G N 1.969 110.845 108.800 0.127 0.000 2.176 87 G HA2 -0.257 3.704 3.960 0.002 0.000 0.232 87 G HA3 -0.257 3.704 3.960 0.002 0.000 0.232 87 G C 0.047 174.991 174.900 0.073 0.000 0.986 87 G CA -0.193 44.963 45.100 0.093 0.000 0.643 87 G HN 0.132 nan 8.290 nan 0.000 0.522 88 K N 0.999 121.445 120.400 0.076 0.000 2.218 88 K HA 0.386 4.707 4.320 0.002 0.000 0.276 88 K C -0.004 176.636 176.600 0.067 0.000 1.022 88 K CA -0.661 55.668 56.287 0.070 0.000 0.946 88 K CB 0.616 33.159 32.500 0.070 0.000 1.000 88 K HN 0.140 nan 8.250 nan 0.000 0.468 89 N N 1.895 120.636 118.700 0.069 0.000 2.493 89 N HA 0.397 5.138 4.740 0.002 0.000 0.275 89 N C -0.327 175.225 175.510 0.070 0.000 1.186 89 N CA -0.169 52.920 53.050 0.066 0.000 0.978 89 N CB 0.897 39.429 38.487 0.075 0.000 1.184 89 N HN 0.396 nan 8.380 nan 0.000 0.487 90 I N 0.663 121.263 120.570 0.050 0.000 2.569 90 I HA 0.235 4.405 4.170 0.002 0.000 0.290 90 I C -0.765 175.360 176.117 0.014 0.000 1.088 90 I CA -0.881 60.434 61.300 0.026 0.000 1.047 90 I CB 2.243 40.239 38.000 -0.005 0.000 1.237 90 I HN -0.034 nan 8.210 nan 0.000 0.421 91 V N 6.548 126.465 119.914 0.006 0.000 2.398 91 V HA 0.472 4.593 4.120 0.002 0.000 0.286 91 V C -0.139 175.918 176.094 -0.061 0.000 1.026 91 V CA -0.408 61.894 62.300 0.003 0.000 0.868 91 V CB 1.622 33.472 31.823 0.046 0.000 0.982 91 V HN 0.694 nan 8.190 nan 0.000 0.443 92 M N 4.112 123.684 119.600 -0.047 0.000 2.321 92 M HA 0.522 5.003 4.480 0.002 0.000 0.315 92 M C -1.305 174.999 176.300 0.006 0.000 1.052 92 M CA -0.571 54.690 55.300 -0.066 0.000 0.936 92 M CB 1.786 34.327 32.600 -0.098 0.000 1.639 92 M HN 0.669 nan 8.290 nan 0.000 0.433 93 D N 5.806 126.208 120.400 0.004 0.000 2.412 93 D HA 0.435 5.076 4.640 0.002 0.000 0.224 93 D C -0.962 175.435 176.300 0.162 0.000 1.093 93 D CA 0.596 54.635 54.000 0.064 0.000 0.850 93 D CB 0.515 41.328 40.800 0.021 0.000 1.046 93 D HN 0.692 nan 8.370 nan 0.000 0.507 94 R N 1.499 122.142 120.500 0.239 0.000 0.930 94 R HA -0.205 4.136 4.340 0.002 0.000 0.432 94 R C -1.524 175.069 176.300 0.488 0.000 1.364 94 R CA 0.052 56.354 56.100 0.338 0.000 1.105 94 R CB -1.029 29.439 30.300 0.280 0.000 3.282 94 R HN 0.609 nan 8.270 nan 0.000 0.518 95 Y N 0.522 120.940 120.300 0.196 0.000 2.789 95 Y HA 0.247 4.798 4.550 0.001 0.000 0.256 95 Y C 1.083 176.869 175.900 -0.190 0.000 1.916 95 Y CA 0.122 58.233 58.100 0.018 0.000 1.037 95 Y CB 0.019 38.529 38.460 0.085 0.000 3.038 95 Y HN 0.153 nan 8.280 nan 0.000 0.336 96 V N 1.196 120.643 119.914 -0.779 0.000 2.392 96 V HA -0.313 3.808 4.120 0.002 0.000 0.249 96 V C 1.671 177.422 176.094 -0.572 0.000 1.059 96 V CA 2.565 64.266 62.300 -0.998 0.000 1.051 96 V CB -0.864 29.830 31.823 -1.881 0.000 0.658 96 V HN 0.731 nan 8.190 nan 0.000 0.455 97 Y N -0.262 119.997 120.300 -0.068 0.000 2.242 97 Y HA -0.140 4.411 4.550 0.002 0.000 0.291 97 Y C 2.860 178.778 175.900 0.031 0.000 1.137 97 Y CA 1.402 59.555 58.100 0.088 0.000 1.181 97 Y CB -0.879 37.803 38.460 0.370 0.000 0.989 97 Y HN 0.134 nan 8.280 nan 0.000 0.527 98 S N -0.346 115.534 115.700 0.299 0.000 2.368 98 S HA -0.129 4.341 4.470 0.002 0.000 0.224 98 S C 2.434 177.033 174.600 -0.002 0.000 1.029 98 S CA 1.145 59.500 58.200 0.259 0.000 0.988 98 S CB -0.872 62.501 63.200 0.287 0.000 0.838 98 S HN 0.634 nan 8.310 nan 0.000 0.462 99 G N 1.003 109.703 108.800 -0.167 0.000 2.459 99 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 99 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 99 G C 1.475 176.350 174.900 -0.041 0.000 1.183 99 G CA 1.253 46.204 45.100 -0.249 0.000 0.776 99 G HN 0.436 nan 8.290 nan 0.000 0.552 100 V N 1.496 121.372 119.914 -0.064 0.000 2.307 100 V HA -0.092 4.029 4.120 0.002 0.000 0.245 100 V C 3.333 179.380 176.094 -0.079 0.000 1.045 100 V CA 2.086 64.384 62.300 -0.004 0.000 1.024 100 V CB -0.895 30.898 31.823 -0.051 0.000 0.651 100 V HN 0.492 nan 8.190 nan 0.000 0.449 101 A N -1.199 121.469 122.820 -0.255 0.000 1.902 101 A HA -0.219 4.102 4.320 0.002 0.000 0.217 101 A C 2.082 179.422 177.584 -0.406 0.000 1.181 101 A CA 1.832 53.576 52.037 -0.489 0.000 0.623 101 A CB -0.776 17.481 19.000 -1.239 0.000 0.818 101 A HN 0.566 nan 8.150 nan 0.000 0.443 102 Y N 0.347 120.446 120.300 -0.334 0.000 2.242 102 Y HA -0.131 4.420 4.550 0.002 0.000 0.291 102 Y C 3.035 178.887 175.900 -0.079 0.000 1.137 102 Y CA 1.684 59.641 58.100 -0.237 0.000 1.181 102 Y CB -0.139 38.215 38.460 -0.177 0.000 0.989 102 Y HN 0.284 nan 8.280 nan 0.000 0.527 103 S N -0.606 115.189 115.700 0.157 0.000 2.377 103 S HA -0.096 4.375 4.470 0.002 0.000 0.223 103 S C 2.269 176.916 174.600 0.078 0.000 1.030 103 S CA 0.812 59.124 58.200 0.187 0.000 0.970 103 S CB -0.493 62.895 63.200 0.314 0.000 0.830 103 S HN 0.478 nan 8.310 nan 0.000 0.473 104 A N 1.386 124.214 122.820 0.014 0.000 2.015 104 A HA 0.191 4.512 4.320 0.002 0.000 0.219 104 A C 2.203 179.770 177.584 -0.030 0.000 1.163 104 A CA 1.445 53.472 52.037 -0.016 0.000 0.646 104 A CB -0.764 18.214 19.000 -0.038 0.000 0.806 104 A HN 0.488 nan 8.150 nan 0.000 0.448 105 A N -0.025 122.755 122.820 -0.067 0.000 2.067 105 A HA -0.094 4.227 4.320 0.002 0.000 0.219 105 A C 1.970 179.614 177.584 0.100 0.000 1.158 105 A CA 1.478 53.462 52.037 -0.089 0.000 0.661 105 A CB -0.354 18.428 19.000 -0.364 0.000 0.801 105 A HN 0.561 nan 8.150 nan 0.000 0.452 106 K N -1.237 119.270 120.400 0.179 0.000 2.209 106 K HA 0.031 4.352 4.320 0.002 0.000 0.204 106 K C 1.184 177.834 176.600 0.084 0.000 1.048 106 K CA 0.576 56.974 56.287 0.184 0.000 0.940 106 K CB -0.299 32.273 32.500 0.120 0.000 0.729 106 K HN 0.702 nan 8.250 nan 0.000 0.451 107 G N 1.942 110.765 108.800 0.038 0.000 2.198 107 G HA2 -0.236 3.724 3.960 0.002 0.000 0.257 107 G HA3 -0.236 3.724 3.960 0.002 0.000 0.257 107 G C -0.070 174.821 174.900 -0.016 0.000 1.042 107 G CA 0.347 45.451 45.100 0.007 0.000 0.791 107 G HN 0.247 nan 8.290 nan 0.000 0.502 108 T N 1.026 115.561 114.554 -0.032 0.000 2.832 108 T HA 0.303 4.654 4.350 0.002 0.000 0.296 108 T C 0.742 175.371 174.700 -0.118 0.000 0.968 108 T CA -0.433 61.626 62.100 -0.068 0.000 1.107 108 T CB 0.845 69.667 68.868 -0.077 0.000 0.916 108 T HN 0.364 nan 8.240 nan 0.000 0.517 109 N N 1.746 120.378 118.700 -0.113 0.000 2.217 109 N HA -0.060 4.681 4.740 0.002 0.000 0.268 109 N C 1.475 176.852 175.510 -0.222 0.000 1.290 109 N CA 1.781 54.751 53.050 -0.133 0.000 0.831 109 N CB 0.283 38.704 38.487 -0.109 0.000 1.057 109 N HN 1.022 nan 8.380 nan 0.000 0.481 110 G N 3.334 112.007 108.800 -0.211 0.000 2.245 110 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 110 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 110 G C 0.419 175.039 174.900 -0.468 0.000 0.985 110 G CA 0.415 45.328 45.100 -0.312 0.000 0.625 110 G HN 0.594 nan 8.290 nan 0.000 0.536 111 M N 2.728 122.086 119.600 -0.403 0.000 3.028 111 M HA 0.330 4.811 4.480 0.002 0.000 0.296 111 M C -0.085 176.188 176.300 -0.045 0.000 1.314 111 M CA -0.358 54.746 55.300 -0.326 0.000 1.383 111 M CB 0.309 32.702 32.600 -0.345 0.000 1.128 111 M HN 0.430 nan 8.290 nan 0.000 0.544 112 D N 0.274 120.705 120.400 0.050 0.000 2.440 112 D HA 0.275 4.916 4.640 0.002 0.000 0.258 112 D C 0.923 177.277 176.300 0.091 0.000 1.092 112 D CA -0.752 53.280 54.000 0.053 0.000 1.016 112 D CB 0.853 41.675 40.800 0.038 0.000 1.141 112 D HN 0.249 nan 8.370 nan 0.000 0.552 113 L N -0.328 120.923 121.223 0.046 0.000 2.021 113 L HA -0.245 4.096 4.340 0.002 0.000 0.215 113 L C 1.665 178.568 176.870 0.056 0.000 1.074 113 L CA 1.941 56.803 54.840 0.037 0.000 0.760 113 L CB -0.453 41.619 42.059 0.022 0.000 0.889 113 L HN 0.421 nan 8.230 nan 0.000 0.433 114 D N -1.375 119.069 120.400 0.073 0.000 2.117 114 D HA -0.219 4.422 4.640 0.002 0.000 0.198 114 D C 1.687 178.034 176.300 0.079 0.000 0.982 114 D CA 1.082 55.124 54.000 0.070 0.000 0.828 114 D CB -0.310 40.534 40.800 0.073 0.000 0.967 114 D HN 0.430 nan 8.370 nan 0.000 0.464 115 W N 1.364 122.641 121.300 -0.038 0.000 2.355 115 W HA -0.247 4.414 4.660 0.002 0.000 0.309 115 W C 2.309 178.787 176.519 -0.069 0.000 1.206 115 W CA 1.258 58.573 57.345 -0.050 0.000 1.284 115 W CB -0.506 28.911 29.460 -0.072 0.000 1.145 115 W HN -0.055 nan 8.180 nan 0.000 0.502 116 C N 0.347 119.689 119.300 0.070 0.000 2.410 116 C HA -0.180 4.281 4.460 0.002 0.000 0.281 116 C C 2.646 177.605 174.990 -0.051 0.000 1.318 116 C CA 1.143 60.067 59.018 -0.157 0.000 1.776 116 C CB -1.772 25.936 27.740 -0.054 0.000 1.942 116 C HN 0.520 nan 8.230 nan 0.000 0.508 117 L N 0.509 121.680 121.223 -0.087 0.000 2.209 117 L HA -0.006 4.335 4.340 0.002 0.000 0.207 117 L C 2.461 179.248 176.870 -0.138 0.000 1.094 117 L CA 1.780 56.556 54.840 -0.107 0.000 0.790 117 L CB -0.828 41.200 42.059 -0.052 0.000 0.932 117 L HN 0.144 nan 8.230 nan 0.000 0.447 118 Q N 0.638 120.330 119.800 -0.180 0.000 2.118 118 Q HA -0.186 4.155 4.340 0.002 0.000 0.211 118 Q C -0.051 175.872 176.000 -0.129 0.000 0.998 118 Q CA 2.569 58.272 55.803 -0.167 0.000 0.872 118 Q CB -2.284 26.300 28.738 -0.255 0.000 0.925 118 Q HN 0.427 nan 8.270 nan 0.000 0.414 119 P HA -0.120 nan 4.420 nan 0.000 0.217 119 P C 0.509 177.885 177.300 0.126 0.000 1.148 119 P CA 1.355 64.414 63.100 -0.068 0.000 0.828 119 P CB -0.054 31.573 31.700 -0.122 0.000 0.783 120 D N -1.256 119.118 120.400 -0.043 0.000 2.348 120 D HA 0.017 4.657 4.640 0.002 0.000 0.211 120 D C 0.424 176.709 176.300 -0.025 0.000 0.998 120 D CA 0.182 54.080 54.000 -0.171 0.000 0.873 120 D CB -0.026 40.446 40.800 -0.548 0.000 0.925 120 D HN -0.012 nan 8.370 nan 0.000 0.524 121 V N 0.472 120.432 119.914 0.077 0.000 2.617 121 V HA 0.245 4.366 4.120 0.002 0.000 0.304 121 V C 1.674 177.938 176.094 0.283 0.000 1.040 121 V CA 1.506 63.900 62.300 0.158 0.000 1.149 121 V CB 0.808 32.688 31.823 0.096 0.000 0.914 121 V HN 0.511 nan 8.190 nan 0.000 0.487 122 G N 3.859 112.827 108.800 0.280 0.000 2.232 122 G HA2 -0.189 3.772 3.960 0.002 0.000 0.226 122 G HA3 -0.189 3.772 3.960 0.002 0.000 0.226 122 G C 0.038 175.118 174.900 0.300 0.000 0.996 122 G CA -0.082 45.191 45.100 0.289 0.000 0.626 122 G HN 0.556 nan 8.290 nan 0.000 0.509 123 L N 1.620 122.918 121.223 0.124 0.000 2.397 123 L HA 0.438 4.779 4.340 0.002 0.000 0.271 123 L C 1.384 178.455 176.870 0.336 0.000 1.148 123 L CA -0.837 53.944 54.840 -0.098 0.000 0.825 123 L CB 0.879 42.639 42.059 -0.498 0.000 1.117 123 L HN 0.098 nan 8.230 nan 0.000 0.456 124 L N 3.853 125.237 121.223 0.268 0.000 2.578 124 L HA -0.031 4.310 4.340 0.002 0.000 0.279 124 L C 0.624 177.602 176.870 0.181 0.000 1.227 124 L CA 0.530 55.426 54.840 0.094 0.000 0.900 124 L CB -0.080 41.977 42.059 -0.003 0.000 1.144 124 L HN 0.551 nan 8.230 nan 0.000 0.496 125 K N 4.892 125.229 120.400 -0.103 0.000 2.174 125 K HA 0.337 4.658 4.320 0.002 0.000 0.275 125 K C -2.200 174.382 176.600 -0.031 0.000 1.015 125 K CA -1.657 54.507 56.287 -0.205 0.000 0.933 125 K CB 1.247 33.437 32.500 -0.517 0.000 1.025 125 K HN 0.254 nan 8.250 nan 0.000 0.463 126 P HA 0.023 nan 4.420 nan 0.000 0.269 126 P C -0.064 177.238 177.300 0.003 0.000 1.215 126 P CA -0.105 63.018 63.100 0.038 0.000 0.780 126 P CB 0.574 32.336 31.700 0.104 0.000 0.898 127 D N 0.200 120.592 120.400 -0.013 0.000 2.224 127 D HA -0.009 4.632 4.640 0.002 0.000 0.205 127 D C 0.468 176.756 176.300 -0.020 0.000 0.965 127 D CA 1.392 55.370 54.000 -0.036 0.000 0.852 127 D CB 0.211 40.981 40.800 -0.050 0.000 0.947 127 D HN 0.144 nan 8.370 nan 0.000 0.494 128 L N -0.348 120.880 121.223 0.007 0.000 2.513 128 L HA 0.339 4.680 4.340 0.002 0.000 0.261 128 L C -1.470 175.435 176.870 0.059 0.000 0.945 128 L CA -0.198 54.651 54.840 0.016 0.000 0.848 128 L CB 2.596 44.650 42.059 -0.008 0.000 1.334 128 L HN -0.368 nan 8.230 nan 0.000 0.407 129 T N 5.798 120.397 114.554 0.075 0.000 2.840 129 T HA 0.682 5.033 4.350 0.002 0.000 0.287 129 T C -0.871 173.873 174.700 0.075 0.000 0.991 129 T CA -0.224 61.948 62.100 0.120 0.000 0.964 129 T CB 0.882 69.860 68.868 0.184 0.000 0.954 129 T HN 0.495 nan 8.240 nan 0.000 0.438 130 L N 3.637 124.908 121.223 0.080 0.000 2.305 130 L HA 0.624 4.965 4.340 0.002 0.000 0.284 130 L C -0.722 176.192 176.870 0.074 0.000 1.013 130 L CA -0.966 53.908 54.840 0.057 0.000 0.819 130 L CB 1.140 43.215 42.059 0.027 0.000 1.227 130 L HN 0.553 nan 8.230 nan 0.000 0.417 131 F N 4.827 124.721 119.950 -0.094 0.000 2.361 131 F HA 0.492 5.019 4.527 0.001 0.000 0.364 131 F C -0.341 175.376 175.800 -0.138 0.000 1.120 131 F CA -0.662 57.241 58.000 -0.160 0.000 1.102 131 F CB 0.736 39.590 39.000 -0.243 0.000 1.183 131 F HN 0.272 nan 8.300 nan 0.000 0.476 132 L N 6.063 126.881 121.223 -0.675 0.000 2.342 132 L HA 0.244 4.585 4.340 0.002 0.000 0.285 132 L C 0.406 176.815 176.870 -0.769 0.000 1.095 132 L CA -0.218 54.313 54.840 -0.514 0.000 0.843 132 L CB 0.289 42.154 42.059 -0.324 0.000 1.201 132 L HN 0.600 nan 8.230 nan 0.000 0.445 133 S N 2.529 117.964 115.700 -0.441 0.000 2.525 133 S HA 0.590 5.061 4.470 0.002 0.000 0.290 133 S C -0.278 174.248 174.600 -0.123 0.000 1.152 133 S CA -0.347 57.707 58.200 -0.244 0.000 1.072 133 S CB 1.680 64.930 63.200 0.083 0.000 1.027 133 S HN 0.628 nan 8.310 nan 0.000 0.500 134 T N 2.397 116.899 114.554 -0.087 0.000 2.906 134 T HA 0.452 4.803 4.350 0.002 0.000 0.295 134 T C -0.162 174.523 174.700 -0.024 0.000 1.075 134 T CA -0.483 61.584 62.100 -0.057 0.000 1.005 134 T CB 1.618 70.445 68.868 -0.069 0.000 1.136 134 T HN 0.538 nan 8.240 nan 0.000 0.498 135 Q N 1.034 120.822 119.800 -0.020 0.000 2.281 135 Q HA 0.266 4.607 4.340 0.002 0.000 0.215 135 Q C -0.320 175.671 176.000 -0.015 0.000 0.867 135 Q CA 0.253 56.050 55.803 -0.010 0.000 0.940 135 Q CB 0.394 29.128 28.738 -0.007 0.000 1.111 135 Q HN 0.581 nan 8.270 nan 0.000 0.513 136 D N 0.422 120.806 120.400 -0.028 0.000 2.781 136 D HA 0.127 4.768 4.640 0.002 0.000 0.254 136 D C 0.523 176.793 176.300 -0.050 0.000 1.213 136 D CA -0.154 53.826 54.000 -0.034 0.000 0.994 136 D CB 0.472 41.249 40.800 -0.039 0.000 1.019 136 D HN -0.185 nan 8.370 nan 0.000 0.514 137 V N 0.852 120.744 119.914 -0.036 0.000 3.444 137 V HA -0.033 4.087 4.120 0.002 0.000 0.271 137 V C 2.087 178.140 176.094 -0.068 0.000 1.188 137 V CA 1.950 64.224 62.300 -0.044 0.000 1.168 137 V CB -0.669 31.154 31.823 0.000 0.000 0.810 137 V HN 0.553 nan 8.190 nan 0.000 0.500 138 D N 0.048 120.414 120.400 -0.056 0.000 2.240 138 D HA -0.091 4.550 4.640 0.002 0.000 0.206 138 D C 1.959 178.204 176.300 -0.093 0.000 0.963 138 D CA 1.230 55.198 54.000 -0.052 0.000 0.863 138 D CB -0.601 40.185 40.800 -0.022 0.000 0.973 138 D HN 0.613 nan 8.370 nan 0.000 0.501 139 N N 0.776 119.419 118.700 -0.095 0.000 2.354 139 N HA -0.117 4.624 4.740 0.002 0.000 0.179 139 N C 1.914 177.319 175.510 -0.175 0.000 1.021 139 N CA 1.160 54.147 53.050 -0.104 0.000 0.887 139 N CB -0.700 37.744 38.487 -0.072 0.000 0.974 139 N HN 0.324 nan 8.380 nan 0.000 0.437 140 N N 0.779 119.342 118.700 -0.228 0.000 2.084 140 N HA 0.007 4.748 4.740 0.002 0.000 0.190 140 N C 1.173 176.218 175.510 -0.775 0.000 1.030 140 N CA 1.194 54.027 53.050 -0.362 0.000 0.849 140 N CB -0.559 37.755 38.487 -0.288 0.000 1.012 140 N HN 0.567 nan 8.380 nan 0.000 0.423 141 A N 0.214 122.530 122.820 -0.839 0.000 2.981 141 A HA 0.499 4.820 4.320 0.002 0.000 0.280 141 A C 0.858 178.248 177.584 -0.322 0.000 1.743 141 A CA 0.888 52.318 52.037 -1.011 0.000 1.430 141 A CB -0.930 17.914 19.000 -0.259 0.000 1.085 141 A HN 0.467 nan 8.150 nan 0.000 0.597 142 E N -0.395 119.648 120.200 -0.261 0.000 1.452 142 E HA 0.198 4.549 4.350 0.002 0.000 0.199 142 E C 1.038 177.621 176.600 -0.028 0.000 0.890 142 E CA 0.776 57.135 56.400 -0.068 0.000 1.031 142 E CB -1.368 28.290 29.700 -0.071 0.000 4.262 142 E HN 1.203 nan 8.360 nan 0.000 0.686 143 K N 1.289 121.654 120.400 -0.059 0.000 2.699 143 K HA 0.590 4.911 4.320 0.002 0.000 0.205 143 K C 1.050 177.685 176.600 0.059 0.000 1.008 143 K CA 1.460 57.745 56.287 -0.002 0.000 1.100 143 K CB -1.641 30.850 32.500 -0.016 0.000 0.878 143 K HN 2.104 nan 8.250 nan 0.000 0.496 144 S N -3.037 112.714 115.700 0.086 0.000 3.215 144 S HA 0.149 4.620 4.470 0.002 0.000 0.857 144 S C 1.355 176.030 174.600 0.124 0.000 1.076 144 S CA 1.043 59.300 58.200 0.095 0.000 1.173 144 S CB -1.499 61.736 63.200 0.058 0.000 0.827 144 S HN 2.336 nan 8.310 nan 0.000 0.258 145 G N 2.986 111.856 108.800 0.117 0.000 2.268 145 G HA2 -0.267 3.694 3.960 0.002 0.000 0.240 145 G HA3 -0.267 3.694 3.960 0.002 0.000 0.240 145 G C 0.281 175.259 174.900 0.130 0.000 1.010 145 G CA 0.250 45.408 45.100 0.098 0.000 0.618 145 G HN 2.068 nan 8.290 nan 0.000 0.516 146 F N 2.419 122.392 119.950 0.038 0.000 2.602 146 F HA 0.391 4.919 4.527 0.001 0.000 0.385 146 F C 1.594 177.424 175.800 0.049 0.000 1.063 146 F CA 1.932 59.963 58.000 0.052 0.000 1.233 146 F CB 0.661 39.695 39.000 0.056 0.000 1.067 146 F HN 1.176 nan 8.300 nan 0.000 0.564 147 G N 3.795 112.321 108.800 -0.456 0.000 2.253 147 G HA2 -0.278 3.683 3.960 0.002 0.000 0.209 147 G HA3 -0.278 3.683 3.960 0.002 0.000 0.209 147 G C 0.907 175.704 174.900 -0.171 0.000 0.997 147 G CA 0.188 45.113 45.100 -0.291 0.000 0.640 147 G HN 0.551 nan 8.290 nan 0.000 0.496 148 D N 0.985 121.311 120.400 -0.124 0.000 2.178 148 D HA 0.104 4.745 4.640 0.002 0.000 0.202 148 D C 1.227 177.460 176.300 -0.112 0.000 0.974 148 D CA 0.992 54.941 54.000 -0.084 0.000 0.841 148 D CB 0.198 40.974 40.800 -0.041 0.000 0.953 148 D HN 0.659 nan 8.370 nan 0.000 0.478 149 E N 0.017 120.135 120.200 -0.138 0.000 2.222 149 E HA 0.255 4.606 4.350 0.002 0.000 0.272 149 E C 0.833 177.325 176.600 -0.181 0.000 0.982 149 E CA -0.634 55.675 56.400 -0.153 0.000 0.842 149 E CB 2.101 31.736 29.700 -0.109 0.000 1.144 149 E HN -0.141 nan 8.360 nan 0.000 0.397 150 R N 1.187 121.529 120.500 -0.264 0.000 2.113 150 R HA -0.208 4.133 4.340 0.002 0.000 0.244 150 R C 1.017 177.298 176.300 -0.032 0.000 1.142 150 R CA 1.820 57.758 56.100 -0.270 0.000 0.953 150 R CB -0.070 29.901 30.300 -0.548 0.000 0.860 150 R HN 0.528 nan 8.270 nan 0.000 0.438 151 Y N 0.530 120.860 120.300 0.051 0.000 2.462 151 Y HA 0.162 4.713 4.550 0.002 0.000 0.293 151 Y C -0.110 175.958 175.900 0.280 0.000 1.195 151 Y CA -0.081 58.191 58.100 0.287 0.000 1.276 151 Y CB -0.126 38.703 38.460 0.614 0.000 1.082 151 Y HN 0.048 nan 8.280 nan 0.000 0.514 152 E N 1.290 121.538 120.200 0.080 0.000 1.964 152 E HA 0.214 4.565 4.350 0.002 0.000 0.264 152 E C -0.055 176.293 176.600 -0.420 0.000 1.120 152 E CA -0.226 55.949 56.400 -0.374 0.000 1.061 152 E CB 0.107 29.266 29.700 -0.901 0.000 1.190 152 E HN 0.188 nan 8.360 nan 0.000 0.459 153 T N -2.968 111.631 114.554 0.075 0.000 2.909 153 T HA 0.209 4.560 4.350 0.002 0.000 0.299 153 T C 1.030 175.951 174.700 0.368 0.000 1.073 153 T CA -0.844 61.373 62.100 0.195 0.000 0.999 153 T CB 1.563 70.535 68.868 0.172 0.000 1.098 153 T HN -0.033 nan 8.240 nan 0.000 0.477 154 V N 2.363 122.488 119.914 0.352 0.000 2.252 154 V HA -0.210 3.911 4.120 0.002 0.000 0.249 154 V C 2.885 179.096 176.094 0.195 0.000 1.056 154 V CA 2.492 64.950 62.300 0.263 0.000 1.022 154 V CB -0.808 31.123 31.823 0.181 0.000 0.641 154 V HN 1.076 nan 8.190 nan 0.000 0.445 155 K N -0.562 119.946 120.400 0.179 0.000 2.147 155 K HA -0.241 4.080 4.320 0.002 0.000 0.205 155 K C 2.164 178.881 176.600 0.194 0.000 1.049 155 K CA 2.075 58.455 56.287 0.153 0.000 0.936 155 K CB -0.368 32.214 32.500 0.137 0.000 0.722 155 K HN 0.386 nan 8.250 nan 0.000 0.446 156 F N 2.235 122.239 119.950 0.090 0.000 2.234 156 F HA -0.016 4.512 4.527 0.001 0.000 0.296 156 F C 2.274 178.113 175.800 0.064 0.000 1.089 156 F CA 1.016 59.056 58.000 0.068 0.000 1.343 156 F CB -0.110 38.945 39.000 0.092 0.000 1.040 156 F HN 0.051 nan 8.300 nan 0.000 0.498 157 Q N 0.250 120.085 119.800 0.060 0.000 2.124 157 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 157 Q C 2.085 178.032 176.000 -0.089 0.000 0.977 157 Q CA 1.553 57.343 55.803 -0.022 0.000 0.850 157 Q CB -0.559 28.297 28.738 0.196 0.000 0.901 157 Q HN 0.388 nan 8.270 nan 0.000 0.429 158 E N 1.476 121.664 120.200 -0.021 0.000 2.058 158 E HA -0.164 4.187 4.350 0.002 0.000 0.194 158 E C 1.741 178.287 176.600 -0.090 0.000 0.997 158 E CA 1.491 57.876 56.400 -0.025 0.000 0.801 158 E CB 0.020 29.730 29.700 0.016 0.000 0.746 158 E HN 0.272 nan 8.360 nan 0.000 0.450 159 K N -0.522 119.787 120.400 -0.151 0.000 2.057 159 K HA -0.077 4.244 4.320 0.002 0.000 0.207 159 K C 2.138 178.547 176.600 -0.318 0.000 1.049 159 K CA 1.384 57.552 56.287 -0.197 0.000 0.931 159 K CB -0.139 32.259 32.500 -0.170 0.000 0.714 159 K HN 0.025 nan 8.250 nan 0.000 0.440 160 V N 1.829 121.422 119.914 -0.536 0.000 2.407 160 V HA -0.269 3.852 4.120 0.002 0.000 0.248 160 V C 2.310 178.277 176.094 -0.211 0.000 1.055 160 V CA 1.820 63.772 62.300 -0.581 0.000 1.049 160 V CB -0.475 30.795 31.823 -0.922 0.000 0.662 160 V HN 0.312 nan 8.190 nan 0.000 0.455 161 K N 0.231 120.579 120.400 -0.086 0.000 2.009 161 K HA -0.244 4.076 4.320 0.002 0.000 0.210 161 K C 2.263 178.881 176.600 0.030 0.000 1.049 161 K CA 1.737 58.061 56.287 0.061 0.000 0.929 161 K CB -0.289 32.233 32.500 0.036 0.000 0.714 161 K HN 0.346 nan 8.250 nan 0.000 0.440 162 Q N -0.033 119.746 119.800 -0.035 0.000 2.135 162 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 162 Q C 2.183 178.150 176.000 -0.055 0.000 0.981 162 Q CA 2.127 57.907 55.803 -0.040 0.000 0.856 162 Q CB -0.662 28.048 28.738 -0.048 0.000 0.902 162 Q HN 0.489 nan 8.270 nan 0.000 0.425 163 T N 0.616 115.110 114.554 -0.100 0.000 2.812 163 T HA -0.048 4.303 4.350 0.002 0.000 0.264 163 T C 1.566 176.205 174.700 -0.102 0.000 1.042 163 T CA 0.645 62.667 62.100 -0.130 0.000 1.140 163 T CB -0.306 68.426 68.868 -0.226 0.000 0.870 163 T HN 0.066 nan 8.240 nan 0.000 0.445 164 F N 1.463 121.300 119.950 -0.189 0.000 2.134 164 F HA 0.041 4.569 4.527 0.001 0.000 0.299 164 F C 2.392 177.988 175.800 -0.340 0.000 1.097 164 F CA 0.674 58.514 58.000 -0.267 0.000 1.264 164 F CB -0.603 38.225 39.000 -0.287 0.000 1.001 164 F HN 0.087 nan 8.300 nan 0.000 0.479 165 M N -0.386 119.181 119.600 -0.054 0.000 2.065 165 M HA -0.293 4.188 4.480 0.002 0.000 0.259 165 M C 2.237 178.487 176.300 -0.084 0.000 1.071 165 M CA 1.865 57.099 55.300 -0.109 0.000 1.109 165 M CB -0.565 32.000 32.600 -0.058 0.000 1.313 165 M HN 0.005 nan 8.290 nan 0.000 0.408 166 K N 0.144 120.512 120.400 -0.053 0.000 2.020 166 K HA -0.228 4.093 4.320 0.002 0.000 0.212 166 K C 1.896 178.479 176.600 -0.029 0.000 1.050 166 K CA 1.456 57.721 56.287 -0.037 0.000 0.929 166 K CB -0.541 31.940 32.500 -0.032 0.000 0.714 166 K HN 0.157 nan 8.250 nan 0.000 0.443 167 L N 1.412 122.621 121.223 -0.024 0.000 2.046 167 L HA -0.152 4.189 4.340 0.002 0.000 0.208 167 L C 1.893 178.762 176.870 -0.002 0.000 1.077 167 L CA 1.570 56.421 54.840 0.017 0.000 0.747 167 L CB -0.272 41.814 42.059 0.046 0.000 0.896 167 L HN 0.145 nan 8.230 nan 0.000 0.432 168 L N -0.963 120.202 121.223 -0.095 0.000 2.109 168 L HA -0.123 4.218 4.340 0.002 0.000 0.207 168 L C 2.312 179.118 176.870 -0.108 0.000 1.086 168 L CA 1.120 55.851 54.840 -0.180 0.000 0.760 168 L CB -0.800 41.058 42.059 -0.335 0.000 0.910 168 L HN 0.283 nan 8.230 nan 0.000 0.437 169 D N 0.762 121.110 120.400 -0.086 0.000 2.104 169 D HA -0.246 4.395 4.640 0.002 0.000 0.194 169 D C 2.143 178.427 176.300 -0.026 0.000 0.994 169 D CA 1.376 55.344 54.000 -0.054 0.000 0.830 169 D CB 0.071 40.843 40.800 -0.046 0.000 0.959 169 D HN 0.099 nan 8.370 nan 0.000 0.452 170 K N 0.266 120.661 120.400 -0.009 0.000 1.991 170 K HA -0.184 4.137 4.320 0.002 0.000 0.212 170 K C 1.882 178.498 176.600 0.026 0.000 1.049 170 K CA 1.404 57.700 56.287 0.015 0.000 0.932 170 K CB -0.062 32.457 32.500 0.032 0.000 0.717 170 K HN 0.072 nan 8.250 nan 0.000 0.441 171 E N 0.813 121.037 120.200 0.041 0.000 2.085 171 E HA -0.187 4.164 4.350 0.002 0.000 0.194 171 E C 2.238 178.849 176.600 0.019 0.000 0.994 171 E CA 1.171 57.607 56.400 0.060 0.000 0.801 171 E CB -0.342 29.423 29.700 0.108 0.000 0.743 171 E HN 0.457 nan 8.360 nan 0.000 0.453 172 I N 0.900 121.461 120.570 -0.014 0.000 2.163 172 I HA -0.239 3.932 4.170 0.002 0.000 0.240 172 I C 2.415 178.525 176.117 -0.011 0.000 1.081 172 I CA 0.932 62.219 61.300 -0.022 0.000 1.353 172 I CB -0.135 37.841 38.000 -0.041 0.000 1.054 172 I HN -0.043 nan 8.210 nan 0.000 0.407 173 R N 0.850 121.344 120.500 -0.009 0.000 2.120 173 R HA -0.167 4.174 4.340 0.002 0.000 0.234 173 R C 2.071 178.373 176.300 0.002 0.000 1.123 173 R CA 0.996 57.094 56.100 -0.005 0.000 0.975 173 R CB -0.790 29.507 30.300 -0.005 0.000 0.866 173 R HN 0.183 nan 8.270 nan 0.000 0.446 174 K N -0.051 120.355 120.400 0.010 0.000 2.360 174 K HA -0.084 4.237 4.320 0.002 0.000 0.201 174 K C 0.742 177.348 176.600 0.010 0.000 1.046 174 K CA 1.476 57.773 56.287 0.015 0.000 0.945 174 K CB -0.110 32.407 32.500 0.028 0.000 0.750 174 K HN 0.360 nan 8.250 nan 0.000 0.464 175 G N -0.229 108.574 108.800 0.005 0.000 2.198 175 G HA2 -0.174 3.787 3.960 0.002 0.000 0.156 175 G HA3 -0.174 3.787 3.960 0.002 0.000 0.156 175 G C -0.816 174.082 174.900 -0.004 0.000 1.012 175 G CA -0.043 45.057 45.100 -0.000 0.000 0.692 175 G HN 0.364 nan 8.290 nan 0.000 0.492 176 D N 1.083 121.483 120.400 -0.001 0.000 2.393 176 D HA 0.357 4.998 4.640 0.002 0.000 0.232 176 D C 1.271 177.564 176.300 -0.012 0.000 1.192 176 D CA -0.184 53.814 54.000 -0.004 0.000 0.882 176 D CB 0.571 41.379 40.800 0.014 0.000 1.038 176 D HN 0.458 nan 8.370 nan 0.000 0.499 177 E N 1.047 121.237 120.200 -0.017 0.000 2.481 177 E HA -0.077 4.274 4.350 0.002 0.000 0.195 177 E C 1.443 178.030 176.600 -0.022 0.000 1.047 177 E CA 0.111 56.498 56.400 -0.020 0.000 0.867 177 E CB 0.294 29.981 29.700 -0.022 0.000 0.858 177 E HN 0.419 nan 8.360 nan 0.000 0.513 178 S N 0.371 116.060 115.700 -0.018 0.000 2.607 178 S HA 0.053 4.524 4.470 0.002 0.000 0.224 178 S C 0.748 175.347 174.600 -0.001 0.000 0.969 178 S CA -0.103 58.090 58.200 -0.013 0.000 0.927 178 S CB -0.235 62.958 63.200 -0.012 0.000 0.772 178 S HN 0.061 nan 8.310 nan 0.000 0.533 179 I N 2.041 122.604 120.570 -0.012 0.000 2.339 179 I HA 0.349 4.520 4.170 0.002 0.000 0.290 179 I C -0.549 175.553 176.117 -0.025 0.000 0.994 179 I CA -0.374 60.911 61.300 -0.026 0.000 1.191 179 I CB 1.816 39.771 38.000 -0.076 0.000 1.343 179 I HN 0.008 nan 8.210 nan 0.000 0.458 180 T N 6.525 121.075 114.554 -0.006 0.000 2.848 180 T HA 0.510 4.861 4.350 0.002 0.000 0.285 180 T C -0.078 174.640 174.700 0.030 0.000 0.995 180 T CA -0.454 61.646 62.100 0.000 0.000 0.970 180 T CB 1.595 70.460 68.868 -0.005 0.000 0.976 180 T HN 0.200 nan 8.240 nan 0.000 0.441 181 I N 3.427 124.018 120.570 0.034 0.000 2.395 181 I HA 0.376 4.547 4.170 0.002 0.000 0.289 181 I C -0.150 175.995 176.117 0.047 0.000 1.023 181 I CA -0.613 60.740 61.300 0.089 0.000 1.350 181 I CB 1.179 39.225 38.000 0.077 0.000 1.409 181 I HN 0.301 nan 8.210 nan 0.000 0.507 182 V N 4.962 124.894 119.914 0.029 0.000 2.409 182 V HA 0.176 4.297 4.120 0.002 0.000 0.290 182 V C -0.093 175.982 176.094 -0.031 0.000 1.017 182 V CA -0.796 61.498 62.300 -0.010 0.000 0.841 182 V CB 1.826 33.634 31.823 -0.026 0.000 1.003 182 V HN 0.626 nan 8.190 nan 0.000 0.426 183 D N 3.948 124.338 120.400 -0.016 0.000 2.346 183 D HA 0.119 4.760 4.640 0.002 0.000 0.260 183 D C 0.794 177.073 176.300 -0.035 0.000 1.252 183 D CA 0.095 54.081 54.000 -0.023 0.000 0.895 183 D CB 1.752 42.547 40.800 -0.009 0.000 1.097 183 D HN 0.487 nan 8.370 nan 0.000 0.489 184 V N 1.376 121.256 119.914 -0.055 0.000 3.376 184 V HA 0.228 4.349 4.120 0.002 0.000 0.313 184 V C 0.556 176.622 176.094 -0.045 0.000 1.393 184 V CA -0.397 61.871 62.300 -0.052 0.000 1.125 184 V CB -0.629 31.151 31.823 -0.072 0.000 1.037 184 V HN 0.380 nan 8.190 nan 0.000 0.440 185 T N 3.158 117.689 114.554 -0.040 0.000 2.822 185 T HA 0.075 4.426 4.350 0.002 0.000 0.288 185 T C 0.798 175.482 174.700 -0.027 0.000 0.991 185 T CA 0.907 62.986 62.100 -0.034 0.000 1.176 185 T CB -0.272 68.581 68.868 -0.025 0.000 0.951 185 T HN 0.658 nan 8.240 nan 0.000 0.526 186 N N 1.304 119.987 118.700 -0.028 0.000 2.693 186 N HA -0.169 4.572 4.740 0.002 0.000 0.249 186 N C -0.350 175.148 175.510 -0.019 0.000 1.119 186 N CA 1.130 54.167 53.050 -0.023 0.000 0.717 186 N CB -0.642 37.834 38.487 -0.018 0.000 1.071 186 N HN 0.683 nan 8.380 nan 0.000 0.555 187 K N 0.094 120.482 120.400 -0.021 0.000 2.164 187 K HA 0.558 4.879 4.320 0.002 0.000 0.258 187 K C 0.945 177.535 176.600 -0.016 0.000 0.951 187 K CA -0.421 55.856 56.287 -0.017 0.000 0.844 187 K CB 1.459 33.950 32.500 -0.016 0.000 1.099 187 K HN 0.111 nan 8.250 nan 0.000 0.435 188 G N 1.153 109.946 108.800 -0.012 0.000 2.580 188 G HA2 0.174 4.135 3.960 0.002 0.000 0.278 188 G HA3 0.174 4.135 3.960 0.002 0.000 0.278 188 G C 0.989 175.883 174.900 -0.009 0.000 1.212 188 G CA -0.533 44.561 45.100 -0.011 0.000 0.939 188 G HN 0.585 nan 8.290 nan 0.000 0.513 189 I N -0.701 119.864 120.570 -0.008 0.000 2.151 189 I HA -0.233 3.938 4.170 0.002 0.000 0.243 189 I C 2.955 179.071 176.117 -0.003 0.000 1.080 189 I CA 1.449 62.746 61.300 -0.005 0.000 1.339 189 I CB -0.136 37.861 38.000 -0.005 0.000 1.039 189 I HN 0.393 nan 8.210 nan 0.000 0.409 190 Q N 0.161 119.958 119.800 -0.005 0.000 2.124 190 Q HA -0.244 4.097 4.340 0.002 0.000 0.202 190 Q C 2.096 178.098 176.000 0.003 0.000 0.977 190 Q CA 1.801 57.600 55.803 -0.005 0.000 0.850 190 Q CB -0.195 28.537 28.738 -0.010 0.000 0.901 190 Q HN 0.557 nan 8.270 nan 0.000 0.429 191 E N -0.954 119.248 120.200 0.003 0.000 2.028 191 E HA -0.152 4.199 4.350 0.002 0.000 0.191 191 E C 1.793 178.402 176.600 0.015 0.000 0.988 191 E CA 1.401 57.806 56.400 0.009 0.000 0.799 191 E CB -0.015 29.687 29.700 0.003 0.000 0.755 191 E HN 0.164 nan 8.360 nan 0.000 0.447 192 V N 1.755 121.673 119.914 0.007 0.000 2.324 192 V HA -0.300 3.821 4.120 0.002 0.000 0.250 192 V C 2.502 178.613 176.094 0.029 0.000 1.060 192 V CA 2.352 64.657 62.300 0.008 0.000 1.042 192 V CB -0.751 31.069 31.823 -0.006 0.000 0.650 192 V HN 0.448 nan 8.190 nan 0.000 0.450 193 E N 0.346 120.564 120.200 0.030 0.000 2.085 193 E HA -0.256 4.095 4.350 0.002 0.000 0.194 193 E C 2.210 178.866 176.600 0.095 0.000 0.994 193 E CA 1.533 57.964 56.400 0.051 0.000 0.801 193 E CB -0.223 29.489 29.700 0.020 0.000 0.743 193 E HN 0.577 nan 8.360 nan 0.000 0.453 194 A N 1.141 124.007 122.820 0.076 0.000 1.898 194 A HA -0.123 4.198 4.320 0.002 0.000 0.216 194 A C 2.248 179.909 177.584 0.129 0.000 1.181 194 A CA 1.117 53.222 52.037 0.113 0.000 0.620 194 A CB -0.660 18.380 19.000 0.068 0.000 0.819 194 A HN 0.322 nan 8.150 nan 0.000 0.442 195 L N -0.597 120.672 121.223 0.077 0.000 2.042 195 L HA -0.205 4.135 4.340 0.002 0.000 0.210 195 L C 2.502 179.409 176.870 0.061 0.000 1.076 195 L CA 1.365 56.237 54.840 0.053 0.000 0.749 195 L CB -0.501 41.574 42.059 0.026 0.000 0.893 195 L HN 0.389 nan 8.230 nan 0.000 0.432 196 I N -1.390 119.230 120.570 0.085 0.000 2.252 196 I HA -0.344 3.827 4.170 0.002 0.000 0.245 196 I C 2.423 178.618 176.117 0.130 0.000 1.102 196 I CA 1.436 62.791 61.300 0.091 0.000 1.385 196 I CB -0.394 37.669 38.000 0.103 0.000 1.064 196 I HN 0.511 nan 8.210 nan 0.000 0.414 197 W N 1.901 123.199 121.300 -0.003 0.000 2.363 197 W HA -0.266 4.395 4.660 0.001 0.000 0.296 197 W C 2.400 178.918 176.519 -0.002 0.000 1.212 197 W CA 1.501 58.845 57.345 -0.001 0.000 1.260 197 W CB -0.131 29.328 29.460 -0.003 0.000 1.131 197 W HN 0.288 nan 8.180 nan 0.000 0.530 198 Q N 0.370 120.155 119.800 -0.025 0.000 2.135 198 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 198 Q C 2.105 177.999 176.000 -0.176 0.000 0.981 198 Q CA 2.396 58.137 55.803 -0.103 0.000 0.856 198 Q CB -0.327 28.407 28.738 -0.008 0.000 0.902 198 Q HN 0.379 nan 8.270 nan 0.000 0.425 199 I N -1.080 119.408 120.570 -0.136 0.000 2.400 199 I HA -0.173 3.998 4.170 0.002 0.000 0.248 199 I C 2.111 178.115 176.117 -0.188 0.000 1.109 199 I CA 0.308 61.532 61.300 -0.126 0.000 1.425 199 I CB -0.025 37.937 38.000 -0.064 0.000 1.094 199 I HN 0.004 nan 8.210 nan 0.000 0.425 200 V N 0.823 120.598 119.914 -0.232 0.000 2.270 200 V HA -0.287 3.834 4.120 0.002 0.000 0.245 200 V C 2.503 178.307 176.094 -0.483 0.000 1.043 200 V CA 2.134 64.270 62.300 -0.274 0.000 1.014 200 V CB -0.608 31.117 31.823 -0.164 0.000 0.645 200 V HN 0.475 nan 8.190 nan 0.000 0.447 201 E N 0.608 120.233 120.200 -0.958 0.000 2.086 201 E HA -0.254 4.096 4.350 0.002 0.000 0.205 201 E C -0.211 176.119 176.600 -0.449 0.000 1.027 201 E CA 2.296 58.081 56.400 -1.026 0.000 0.830 201 E CB -0.896 27.989 29.700 -1.357 0.000 0.751 201 E HN 0.522 nan 8.360 nan 0.000 0.456 202 P HA -0.117 nan 4.420 nan 0.000 0.220 202 P C 1.503 178.719 177.300 -0.140 0.000 1.148 202 P CA 0.971 63.960 63.100 -0.185 0.000 0.803 202 P CB 0.004 31.615 31.700 -0.148 0.000 0.782 203 V N 0.270 120.092 119.914 -0.154 0.000 2.379 203 V HA -0.186 3.935 4.120 0.002 0.000 0.245 203 V C 2.727 178.768 176.094 -0.088 0.000 1.044 203 V CA 1.350 63.587 62.300 -0.106 0.000 1.036 203 V CB -1.246 30.517 31.823 -0.099 0.000 0.664 203 V HN 0.012 nan 8.190 nan 0.000 0.453 204 L N 0.206 121.366 121.223 -0.105 0.000 2.127 204 L HA -0.162 4.179 4.340 0.002 0.000 0.211 204 L C 2.473 179.326 176.870 -0.030 0.000 1.089 204 L CA 1.657 56.464 54.840 -0.055 0.000 0.757 204 L CB -0.641 41.392 42.059 -0.043 0.000 0.899 204 L HN 0.338 nan 8.230 nan 0.000 0.434 205 S N -1.615 114.059 115.700 -0.042 0.000 2.436 205 S HA -0.045 4.426 4.470 0.002 0.000 0.228 205 S C 0.983 175.586 174.600 0.005 0.000 1.014 205 S CA 0.463 58.656 58.200 -0.012 0.000 0.950 205 S CB -0.213 62.974 63.200 -0.022 0.000 0.784 205 S HN 0.380 nan 8.310 nan 0.000 0.504 206 T N 3.807 118.354 114.554 -0.012 0.000 2.775 206 T HA 0.026 4.376 4.350 0.002 0.000 0.281 206 T C 0.072 174.791 174.700 0.031 0.000 0.908 206 T CA -0.184 61.921 62.100 0.008 0.000 1.123 206 T CB -0.324 68.532 68.868 -0.020 0.000 0.879 206 T HN 0.358 nan 8.240 nan 0.000 0.547 207 H N 4.827 123.876 119.070 -0.035 0.000 3.001 207 H HA 0.115 4.672 4.556 0.002 0.000 0.334 207 H C -0.460 174.840 175.328 -0.047 0.000 1.034 207 H CA -0.086 55.942 56.048 -0.033 0.000 1.420 207 H CB 0.278 30.026 29.762 -0.023 0.000 1.405 207 H HN 0.555 nan 8.280 nan 0.000 0.593 208 I N 4.021 124.177 120.570 -0.689 0.000 2.465 208 I HA 0.081 4.252 4.170 0.002 0.000 0.291 208 I C -0.065 175.636 176.117 -0.692 0.000 1.014 208 I CA -1.096 59.880 61.300 -0.539 0.000 1.093 208 I CB 1.808 39.599 38.000 -0.348 0.000 1.267 208 I HN 0.467 nan 8.210 nan 0.000 0.431 209 D N 5.402 125.579 120.400 -0.370 0.000 2.570 209 D HA -0.136 4.505 4.640 0.002 0.000 0.243 209 D C 1.412 177.582 176.300 -0.217 0.000 1.171 209 D CA 0.677 54.573 54.000 -0.173 0.000 0.879 209 D CB 0.512 41.271 40.800 -0.069 0.000 1.143 209 D HN 0.653 nan 8.370 nan 0.000 0.511 210 H N 2.909 121.856 119.070 -0.206 0.000 2.444 210 H HA -0.200 4.357 4.556 0.002 0.000 0.294 210 H C -0.284 174.938 175.328 -0.176 0.000 1.125 210 H CA 1.146 57.095 56.048 -0.164 0.000 1.230 210 H CB 0.615 30.349 29.762 -0.046 0.000 1.361 210 H HN 0.393 nan 8.280 nan 0.000 0.508 211 D N 0.594 120.886 120.400 -0.181 0.000 3.018 211 D HA 0.114 4.754 4.640 0.002 0.000 0.331 211 D C -0.476 175.741 176.300 -0.139 0.000 1.334 211 D CA -0.175 53.734 54.000 -0.151 0.000 0.900 211 D CB 0.606 41.429 40.800 0.039 0.000 1.059 211 D HN 0.170 nan 8.370 nan 0.000 0.498 212 K N 1.051 121.221 120.400 -0.382 0.000 2.690 212 K HA 0.349 4.670 4.320 0.002 0.000 0.243 212 K C -1.906 174.400 176.600 -0.491 0.000 0.982 212 K CA -0.327 55.800 56.287 -0.267 0.000 0.955 212 K CB 0.275 32.656 32.500 -0.198 0.000 1.185 212 K HN -0.227 nan 8.250 nan 0.000 0.467 213 F N 0.694 120.564 119.950 -0.134 0.000 2.594 213 F HA 0.671 5.199 4.527 0.001 0.000 0.335 213 F C 0.356 175.864 175.800 -0.486 0.000 1.058 213 F CA -0.730 57.069 58.000 -0.335 0.000 0.981 213 F CB 2.353 41.098 39.000 -0.425 0.000 1.289 213 F HN 0.428 nan 8.300 nan 0.000 0.490 214 S N 0.575 115.977 115.700 -0.496 0.000 2.536 214 S HA 0.817 5.288 4.470 0.002 0.000 0.287 214 S C -1.525 172.571 174.600 -0.840 0.000 1.101 214 S CA -0.396 57.511 58.200 -0.489 0.000 0.950 214 S CB 0.544 63.591 63.200 -0.255 0.000 1.056 214 S HN 0.362 nan 8.310 nan 0.000 0.481 215 F N 2.057 121.986 119.950 -0.035 0.000 2.603 215 F HA 0.632 5.160 4.527 0.002 0.000 0.317 215 F C -0.125 175.612 175.800 -0.106 0.000 1.066 215 F CA -0.989 56.989 58.000 -0.037 0.000 0.941 215 F CB 0.842 39.869 39.000 0.045 0.000 1.291 215 F HN 0.479 nan 8.300 nan 0.000 0.472 216 F N 0.000 120.044 119.950 0.157 0.000 2.286 216 F HA 0.000 4.528 4.527 0.001 0.000 0.279 216 F CA 0.000 58.030 58.000 0.051 0.000 1.383 216 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574