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 1l3l_1_A DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDLDR EIDAVAAAAT DATA SEQUENCE IGQIHARISF LRTTPTAEDA AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.404 176.000 0.673 0.000 1.003 2 Q CA 0.000 56.110 55.803 0.512 0.000 1.022 2 Q CB 0.000 29.022 28.738 0.473 0.000 1.108 3 H N 0.626 119.906 119.070 0.350 0.000 3.542 3 H HA -0.130 4.425 4.556 -0.001 0.000 0.325 3 H C 0.531 175.726 175.328 -0.222 0.000 0.928 3 H CA 1.092 57.125 56.048 -0.024 0.000 0.989 3 H CB -0.825 28.886 29.762 -0.085 0.000 1.497 3 H HN 0.834 nan 8.280 nan 0.000 0.349 4 W N 2.778 123.685 121.300 -0.656 0.000 2.525 4 W HA -0.047 4.613 4.660 -0.001 0.000 0.259 4 W C 0.998 177.303 176.519 -0.355 0.000 1.253 4 W CA 0.666 57.452 57.345 -0.932 0.000 1.262 4 W CB -0.679 28.040 29.460 -1.236 0.000 1.122 4 W HN 0.549 nan 8.180 nan 0.000 0.607 5 L N 1.115 121.989 121.223 -0.582 0.000 2.083 5 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 5 L C 2.359 179.113 176.870 -0.193 0.000 1.083 5 L CA 1.603 56.182 54.840 -0.436 0.000 0.752 5 L CB -0.711 41.031 42.059 -0.530 0.000 0.899 5 L HN -0.148 nan 8.230 nan 0.000 0.433 6 D N -0.182 120.144 120.400 -0.123 0.000 2.178 6 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 6 D C 2.146 178.442 176.300 -0.006 0.000 0.974 6 D CA 0.872 54.841 54.000 -0.051 0.000 0.841 6 D CB -0.001 40.789 40.800 -0.016 0.000 0.953 6 D HN 0.192 nan 8.370 nan 0.000 0.478 7 K N 0.685 121.106 120.400 0.036 0.000 2.097 7 K HA 0.003 4.323 4.320 -0.001 0.000 0.205 7 K C 2.411 179.022 176.600 0.018 0.000 1.050 7 K CA 0.191 56.528 56.287 0.083 0.000 0.938 7 K CB -0.512 32.108 32.500 0.199 0.000 0.718 7 K HN 0.254 nan 8.250 nan 0.000 0.442 8 L N 0.850 122.055 121.223 -0.030 0.000 2.046 8 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 8 L C 2.361 179.175 176.870 -0.092 0.000 1.077 8 L CA 1.353 56.135 54.840 -0.098 0.000 0.747 8 L CB -0.837 41.114 42.059 -0.180 0.000 0.896 8 L HN 0.152 nan 8.230 nan 0.000 0.432 9 T N -0.880 113.625 114.554 -0.081 0.000 2.720 9 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 9 T C 1.433 176.107 174.700 -0.044 0.000 1.037 9 T CA 1.508 63.568 62.100 -0.067 0.000 1.144 9 T CB -0.233 68.596 68.868 -0.065 0.000 0.864 9 T HN 0.327 nan 8.240 nan 0.000 0.444 10 D N 0.887 121.272 120.400 -0.026 0.000 2.097 10 D HA -0.031 4.608 4.640 -0.001 0.000 0.197 10 D C 2.076 178.368 176.300 -0.014 0.000 0.984 10 D CA 0.618 54.612 54.000 -0.010 0.000 0.826 10 D CB -0.507 40.301 40.800 0.014 0.000 0.973 10 D HN 0.198 nan 8.370 nan 0.000 0.460 11 L N 1.157 122.368 121.223 -0.019 0.000 2.042 11 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 11 L C 2.104 178.949 176.870 -0.042 0.000 1.076 11 L CA 1.700 56.524 54.840 -0.028 0.000 0.749 11 L CB -0.645 41.389 42.059 -0.042 0.000 0.893 11 L HN -0.031 nan 8.230 nan 0.000 0.432 12 A N -0.819 121.967 122.820 -0.056 0.000 2.131 12 A HA -0.060 4.260 4.320 -0.001 0.000 0.220 12 A C 2.280 179.841 177.584 -0.038 0.000 1.158 12 A CA 1.557 53.560 52.037 -0.057 0.000 0.665 12 A CB -0.895 18.066 19.000 -0.064 0.000 0.795 12 A HN 0.577 nan 8.150 nan 0.000 0.460 13 A N -1.138 121.665 122.820 -0.029 0.000 2.147 13 A HA 0.364 4.684 4.320 -0.001 0.000 0.211 13 A C 0.811 178.387 177.584 -0.013 0.000 1.160 13 A CA -0.128 51.896 52.037 -0.020 0.000 0.781 13 A CB -0.276 18.713 19.000 -0.018 0.000 0.842 13 A HN 0.433 nan 8.150 nan 0.000 0.475 14 I N 1.435 121.997 120.570 -0.013 0.000 2.662 14 I HA 0.055 4.224 4.170 -0.001 0.000 0.285 14 I C -0.375 175.738 176.117 -0.007 0.000 1.161 14 I CA 0.165 61.461 61.300 -0.007 0.000 1.415 14 I CB 0.300 38.296 38.000 -0.006 0.000 1.385 14 I HN 0.082 nan 8.210 nan 0.000 0.552 15 E N 6.025 126.224 120.200 -0.002 0.000 2.174 15 E HA 0.680 5.030 4.350 -0.001 0.000 0.282 15 E C 0.182 176.782 176.600 -0.001 0.000 0.992 15 E CA 0.007 56.408 56.400 0.001 0.000 0.803 15 E CB 1.346 31.049 29.700 0.005 0.000 1.090 15 E HN 0.849 nan 8.360 nan 0.000 0.396 16 G N 3.080 111.878 108.800 -0.003 0.000 2.512 16 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.181 16 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.181 16 G C -1.092 173.803 174.900 -0.009 0.000 1.173 16 G CA -0.699 44.399 45.100 -0.004 0.000 0.988 16 G HN 0.454 nan 8.290 nan 0.000 0.485 17 D N 0.879 121.275 120.400 -0.007 0.000 2.304 17 D HA 0.196 4.835 4.640 -0.001 0.000 0.247 17 D C 1.615 177.909 176.300 -0.009 0.000 1.089 17 D CA 0.304 54.299 54.000 -0.008 0.000 0.910 17 D CB 1.728 42.525 40.800 -0.004 0.000 1.199 17 D HN 0.593 nan 8.370 nan 0.000 0.426 18 E N 1.201 121.394 120.200 -0.012 0.000 2.204 18 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 18 E C 1.967 178.569 176.600 0.003 0.000 0.989 18 E CA 1.095 57.489 56.400 -0.010 0.000 0.824 18 E CB -0.477 29.215 29.700 -0.013 0.000 0.756 18 E HN 0.572 nan 8.360 nan 0.000 0.477 19 C N -0.075 119.229 119.300 0.006 0.000 2.446 19 C HA 0.156 4.616 4.460 -0.001 0.000 0.279 19 C C 2.456 177.456 174.990 0.016 0.000 1.366 19 C CA -0.224 58.804 59.018 0.016 0.000 1.763 19 C CB -0.981 26.768 27.740 0.014 0.000 1.929 19 C HN 0.395 nan 8.230 nan 0.000 0.509 20 I N 0.627 121.202 120.570 0.008 0.000 2.353 20 I HA -0.106 4.064 4.170 -0.001 0.000 0.248 20 I C 2.708 178.824 176.117 -0.001 0.000 1.119 20 I CA 1.131 62.435 61.300 0.007 0.000 1.417 20 I CB -0.387 37.615 38.000 0.003 0.000 1.078 20 I HN 0.311 nan 8.210 nan 0.000 0.421 21 L N 1.105 122.324 121.223 -0.008 0.000 2.027 21 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 21 L C 2.382 179.238 176.870 -0.024 0.000 1.074 21 L CA 1.932 56.758 54.840 -0.024 0.000 0.745 21 L CB -0.593 41.447 42.059 -0.032 0.000 0.898 21 L HN 0.044 nan 8.230 nan 0.000 0.433 22 K N -1.304 119.106 120.400 0.016 0.000 2.057 22 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 22 K C 1.929 178.562 176.600 0.056 0.000 1.049 22 K CA 1.820 58.149 56.287 0.071 0.000 0.931 22 K CB -0.439 32.129 32.500 0.113 0.000 0.714 22 K HN 0.363 nan 8.250 nan 0.000 0.440 23 T N 0.404 114.980 114.554 0.038 0.000 2.788 23 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 23 T C 1.906 176.606 174.700 -0.000 0.000 1.044 23 T CA 1.529 63.649 62.100 0.033 0.000 1.139 23 T CB -0.454 68.431 68.868 0.028 0.000 0.867 23 T HN 0.506 nan 8.240 nan 0.000 0.454 24 G N 1.092 109.880 108.800 -0.021 0.000 2.402 24 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.216 24 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.216 24 G C 1.499 176.343 174.900 -0.093 0.000 1.162 24 G CA 0.380 45.458 45.100 -0.038 0.000 0.777 24 G HN 0.432 nan 8.290 nan 0.000 0.539 25 L N 0.643 121.755 121.223 -0.185 0.000 2.046 25 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 25 L C 3.422 180.089 176.870 -0.339 0.000 1.077 25 L CA 1.049 55.631 54.840 -0.429 0.000 0.747 25 L CB -0.430 41.049 42.059 -0.966 0.000 0.896 25 L HN 0.302 nan 8.230 nan 0.000 0.432 26 A N -0.093 122.675 122.820 -0.087 0.000 1.902 26 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 26 A C 1.919 179.520 177.584 0.027 0.000 1.181 26 A CA 1.992 54.120 52.037 0.150 0.000 0.623 26 A CB -0.534 18.585 19.000 0.200 0.000 0.818 26 A HN 0.365 nan 8.150 nan 0.000 0.443 27 D N 0.163 120.516 120.400 -0.078 0.000 2.104 27 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 27 D C 1.867 177.932 176.300 -0.392 0.000 0.994 27 D CA 1.288 55.113 54.000 -0.292 0.000 0.830 27 D CB -0.395 40.248 40.800 -0.262 0.000 0.959 27 D HN 0.539 nan 8.370 nan 0.000 0.452 28 I N 1.124 121.637 120.570 -0.096 0.000 2.226 28 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 28 I C 2.499 178.790 176.117 0.290 0.000 1.100 28 I CA 0.996 62.387 61.300 0.152 0.000 1.374 28 I CB -0.265 37.811 38.000 0.128 0.000 1.057 28 I HN -0.073 nan 8.210 nan 0.000 0.413 29 A N 0.582 123.510 122.820 0.179 0.000 1.877 29 A HA -0.315 4.004 4.320 -0.001 0.000 0.216 29 A C 1.991 179.777 177.584 0.336 0.000 1.186 29 A CA 2.429 54.639 52.037 0.288 0.000 0.620 29 A CB -0.837 18.323 19.000 0.268 0.000 0.822 29 A HN 0.448 nan 8.150 nan 0.000 0.443 30 D N -1.159 119.351 120.400 0.184 0.000 2.092 30 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 30 D C 1.688 178.108 176.300 0.199 0.000 0.994 30 D CA 1.790 55.878 54.000 0.146 0.000 0.828 30 D CB -0.369 40.472 40.800 0.068 0.000 0.963 30 D HN 0.726 nan 8.370 nan 0.000 0.450 31 H N -1.963 117.191 119.070 0.141 0.000 2.460 31 H HA -0.110 4.446 4.556 -0.001 0.000 0.297 31 H C 0.858 176.077 175.328 -0.181 0.000 1.103 31 H CA 0.622 56.663 56.048 -0.012 0.000 1.292 31 H CB -0.017 29.739 29.762 -0.009 0.000 1.376 31 H HN 0.237 nan 8.280 nan 0.000 0.531 32 F N -0.503 119.556 119.950 0.182 0.000 2.639 32 F HA 0.257 4.783 4.527 -0.001 0.000 0.300 32 F C 1.479 177.125 175.800 -0.256 0.000 1.109 32 F CA 0.426 58.456 58.000 0.050 0.000 1.335 32 F CB 0.819 39.940 39.000 0.202 0.000 1.014 32 F HN 0.174 nan 8.300 nan 0.000 0.537 33 G N -0.175 108.584 108.800 -0.069 0.000 2.143 33 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.248 33 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.248 33 G C 0.074 174.800 174.900 -0.291 0.000 0.991 33 G CA -0.384 44.596 45.100 -0.199 0.000 0.689 33 G HN 0.191 nan 8.290 nan 0.000 0.522 34 F N -0.137 119.831 119.950 0.031 0.000 2.377 34 F HA 0.566 5.092 4.527 -0.000 0.000 0.328 34 F C 1.863 177.676 175.800 0.021 0.000 1.094 34 F CA 0.215 58.210 58.000 -0.009 0.000 1.093 34 F CB 1.207 40.177 39.000 -0.051 0.000 1.214 34 F HN -0.084 nan 8.300 nan 0.000 0.518 35 T N 0.571 115.255 114.554 0.217 0.000 3.055 35 T HA 0.346 4.696 4.350 -0.001 0.000 0.265 35 T C 0.541 175.339 174.700 0.163 0.000 1.111 35 T CA 1.061 63.238 62.100 0.127 0.000 1.118 35 T CB -0.375 68.521 68.868 0.046 0.000 0.909 35 T HN 0.910 nan 8.240 nan 0.000 0.501 36 G N 0.194 109.133 108.800 0.232 0.000 2.337 36 G HA2 0.429 4.388 3.960 -0.001 0.000 0.298 36 G HA3 0.429 4.388 3.960 -0.001 0.000 0.298 36 G C -2.041 173.042 174.900 0.305 0.000 1.335 36 G CA -0.813 44.454 45.100 0.278 0.000 0.875 36 G HN 0.254 nan 8.290 nan 0.000 0.579 37 Y N -1.696 118.672 120.300 0.114 0.000 2.633 37 Y HA 0.928 5.477 4.550 -0.001 0.000 0.339 37 Y C -0.156 175.485 175.900 -0.431 0.000 1.045 37 Y CA -1.489 56.509 58.100 -0.170 0.000 1.098 37 Y CB 1.920 40.235 38.460 -0.241 0.000 1.296 37 Y HN 1.692 nan 8.280 nan 0.000 0.494 38 A N 2.007 124.353 122.820 -0.790 0.000 2.456 38 A HA 0.520 4.840 4.320 -0.001 0.000 0.288 38 A C -2.542 174.735 177.584 -0.511 0.000 1.042 38 A CA -0.592 50.916 52.037 -0.882 0.000 0.738 38 A CB 0.463 18.705 19.000 -1.264 0.000 1.266 38 A HN 0.968 nan 8.150 nan 0.000 0.407 39 Y N 4.219 124.324 120.300 -0.326 0.000 2.352 39 Y HA 0.722 5.271 4.550 -0.001 0.000 0.339 39 Y C -1.377 174.517 175.900 -0.010 0.000 0.992 39 Y CA -1.195 56.872 58.100 -0.056 0.000 1.100 39 Y CB 1.059 39.638 38.460 0.198 0.000 1.192 39 Y HN 0.506 nan 8.280 nan 0.000 0.458 40 L N 6.782 127.611 121.223 -0.656 0.000 2.385 40 L HA 0.276 4.616 4.340 -0.001 0.000 0.273 40 L C -1.258 175.285 176.870 -0.545 0.000 0.990 40 L CA -0.735 53.820 54.840 -0.476 0.000 0.821 40 L CB 1.448 43.378 42.059 -0.215 0.000 1.279 40 L HN 0.791 nan 8.230 nan 0.000 0.412 41 H N 4.384 123.219 119.070 -0.392 0.000 2.595 41 H HA 0.552 5.108 4.556 -0.001 0.000 0.313 41 H C -0.794 174.494 175.328 -0.067 0.000 1.023 41 H CA -0.525 55.430 56.048 -0.155 0.000 1.218 41 H CB 0.742 30.550 29.762 0.077 0.000 1.403 41 H HN 0.272 nan 8.280 nan 0.000 0.477 42 I N 5.106 125.422 120.570 -0.423 0.000 2.354 42 I HA 0.244 4.414 4.170 -0.001 0.000 0.292 42 I C -0.237 175.597 176.117 -0.473 0.000 0.989 42 I CA -0.516 60.590 61.300 -0.323 0.000 1.188 42 I CB 1.395 39.327 38.000 -0.114 0.000 1.342 42 I HN 0.697 nan 8.210 nan 0.000 0.457 43 Q N 5.689 125.188 119.800 -0.502 0.000 2.907 43 Q HA 0.316 4.655 4.340 -0.001 0.000 0.262 43 Q C -1.018 174.816 176.000 -0.277 0.000 0.997 43 Q CA -0.419 54.846 55.803 -0.897 0.000 0.797 43 Q CB 0.407 28.367 28.738 -1.296 0.000 1.228 43 Q HN 0.649 nan 8.270 nan 0.000 0.466 44 H N 1.898 120.903 119.070 -0.108 0.000 2.673 44 H HA -0.243 4.313 4.556 -0.001 0.000 0.318 44 H C 0.361 175.593 175.328 -0.160 0.000 0.998 44 H CA 0.262 56.282 56.048 -0.047 0.000 1.045 44 H CB -0.635 29.156 29.762 0.047 0.000 1.623 44 H HN 0.725 nan 8.280 nan 0.000 0.359 45 R N -1.644 118.826 120.500 -0.050 0.000 3.902 45 R HA -0.196 4.144 4.340 -0.001 0.000 0.445 45 R C -0.266 175.907 176.300 -0.211 0.000 0.709 45 R CA 1.710 57.718 56.100 -0.154 0.000 1.607 45 R CB -1.113 29.049 30.300 -0.230 0.000 2.233 45 R HN 0.571 nan 8.270 nan 0.000 0.430 46 H N 0.831 119.845 119.070 -0.095 0.000 2.723 46 H HA 0.463 5.019 4.556 -0.001 0.000 0.294 46 H C 0.327 175.573 175.328 -0.137 0.000 1.079 46 H CA 0.212 56.177 56.048 -0.138 0.000 1.411 46 H CB 0.404 30.064 29.762 -0.170 0.000 1.439 46 H HN 0.137 nan 8.280 nan 0.000 0.474 47 I N 2.489 123.081 120.570 0.036 0.000 2.647 47 I HA 0.191 4.361 4.170 -0.001 0.000 0.295 47 I C 0.019 176.123 176.117 -0.022 0.000 1.078 47 I CA -0.802 60.517 61.300 0.032 0.000 1.048 47 I CB 2.476 40.583 38.000 0.179 0.000 1.239 47 I HN 0.448 nan 8.210 nan 0.000 0.421 48 T N 1.876 116.436 114.554 0.010 0.000 2.841 48 T HA 0.883 5.233 4.350 -0.001 0.000 0.283 48 T C -0.601 174.137 174.700 0.064 0.000 1.000 48 T CA -0.750 61.350 62.100 0.000 0.000 0.977 48 T CB 2.062 70.973 68.868 0.072 0.000 0.979 48 T HN 0.714 nan 8.240 nan 0.000 0.446 49 A N 2.070 124.919 122.820 0.049 0.000 2.380 49 A HA 0.825 5.145 4.320 -0.001 0.000 0.315 49 A C -0.855 176.790 177.584 0.102 0.000 1.101 49 A CA -0.903 51.180 52.037 0.077 0.000 0.771 49 A CB 1.844 20.884 19.000 0.067 0.000 1.287 49 A HN 0.914 nan 8.150 nan 0.000 0.436 50 V N 1.527 121.539 119.914 0.164 0.000 2.398 50 V HA 0.682 4.802 4.120 -0.001 0.000 0.282 50 V C -0.121 175.964 176.094 -0.016 0.000 1.014 50 V CA -0.003 62.387 62.300 0.151 0.000 0.838 50 V CB 0.986 32.968 31.823 0.266 0.000 1.018 50 V HN 1.128 nan 8.190 nan 0.000 0.432 51 T N 2.449 116.861 114.554 -0.236 0.000 2.853 51 T HA 0.366 4.716 4.350 -0.001 0.000 0.311 51 T C -0.171 174.217 174.700 -0.520 0.000 1.307 51 T CA -0.360 61.318 62.100 -0.703 0.000 1.019 51 T CB 1.818 70.244 68.868 -0.737 0.000 1.264 51 T HN 0.654 nan 8.240 nan 0.000 0.497 52 N N 1.744 120.049 118.700 -0.659 0.000 2.234 52 N HA 0.114 4.854 4.740 -0.001 0.000 0.227 52 N C -0.506 175.029 175.510 0.042 0.000 1.151 52 N CA -0.354 52.590 53.050 -0.177 0.000 0.865 52 N CB -0.282 38.201 38.487 -0.006 0.000 1.066 52 N HN 0.395 nan 8.380 nan 0.000 0.515 53 Y N 1.735 121.946 120.300 -0.149 0.000 2.550 53 Y HA 0.046 4.596 4.550 -0.001 0.000 0.343 53 Y C 1.495 177.431 175.900 0.059 0.000 1.245 53 Y CA -0.762 57.342 58.100 0.005 0.000 1.462 53 Y CB -0.039 38.464 38.460 0.071 0.000 1.340 53 Y HN 0.192 nan 8.280 nan 0.000 0.604 54 H N 2.618 121.807 119.070 0.197 0.000 3.140 54 H HA -0.079 4.477 4.556 -0.001 0.000 0.316 54 H C 1.422 176.806 175.328 0.092 0.000 0.986 54 H CA 0.991 57.127 56.048 0.147 0.000 1.397 54 H CB 0.679 30.578 29.762 0.228 0.000 1.377 54 H HN 0.828 nan 8.280 nan 0.000 0.585 55 R N 4.153 124.554 120.500 -0.166 0.000 2.117 55 R HA -0.228 4.112 4.340 -0.001 0.000 0.243 55 R C 2.213 178.608 176.300 0.158 0.000 1.143 55 R CA 2.142 58.238 56.100 -0.007 0.000 0.968 55 R CB -1.060 29.193 30.300 -0.077 0.000 0.863 55 R HN 0.768 nan 8.270 nan 0.000 0.444 56 Q N -0.833 119.244 119.800 0.462 0.000 2.079 56 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 56 Q C 2.076 178.117 176.000 0.067 0.000 0.974 56 Q CA 2.070 58.066 55.803 0.321 0.000 0.840 56 Q CB -0.516 28.502 28.738 0.466 0.000 0.898 56 Q HN 0.808 nan 8.270 nan 0.000 0.430 57 W N 0.666 121.668 121.300 -0.496 0.000 2.363 57 W HA -0.203 4.457 4.660 -0.000 0.000 0.296 57 W C 1.560 178.007 176.519 -0.121 0.000 1.212 57 W CA 1.415 58.391 57.345 -0.615 0.000 1.260 57 W CB 0.096 29.006 29.460 -0.916 0.000 1.131 57 W HN 0.340 nan 8.180 nan 0.000 0.530 58 Q N 0.067 119.841 119.800 -0.043 0.000 2.084 58 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 58 Q C 2.362 178.373 176.000 0.017 0.000 0.978 58 Q CA 2.169 57.943 55.803 -0.049 0.000 0.844 58 Q CB -0.392 28.375 28.738 0.049 0.000 0.898 58 Q HN 0.134 nan 8.270 nan 0.000 0.426 59 S N 0.230 115.942 115.700 0.020 0.000 2.355 59 S HA -0.116 4.354 4.470 -0.001 0.000 0.222 59 S C 2.095 176.665 174.600 -0.051 0.000 1.031 59 S CA 1.554 59.772 58.200 0.031 0.000 0.993 59 S CB -0.415 62.806 63.200 0.034 0.000 0.859 59 S HN 0.379 nan 8.310 nan 0.000 0.453 60 T N 0.962 115.444 114.554 -0.121 0.000 2.746 60 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 60 T C 1.540 175.928 174.700 -0.520 0.000 1.039 60 T CA 1.307 63.261 62.100 -0.242 0.000 1.142 60 T CB -0.469 68.342 68.868 -0.095 0.000 0.866 60 T HN 0.446 nan 8.240 nan 0.000 0.444 61 Y N 0.579 120.444 120.300 -0.726 0.000 2.165 61 Y HA -0.160 4.390 4.550 -0.001 0.000 0.286 61 Y C 1.731 177.154 175.900 -0.796 0.000 1.155 61 Y CA 1.337 58.931 58.100 -0.843 0.000 1.164 61 Y CB -0.301 37.549 38.460 -1.018 0.000 0.978 61 Y HN 0.192 nan 8.280 nan 0.000 0.513 62 F N -0.454 119.392 119.950 -0.173 0.000 2.317 62 F HA -0.017 4.510 4.527 -0.001 0.000 0.293 62 F C 2.058 177.710 175.800 -0.246 0.000 1.085 62 F CA 1.118 59.019 58.000 -0.164 0.000 1.390 62 F CB -0.684 38.269 39.000 -0.078 0.000 1.077 62 F HN -0.075 nan 8.300 nan 0.000 0.517 63 D N 0.120 120.459 120.400 -0.102 0.000 2.149 63 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 63 D C 1.921 178.052 176.300 -0.281 0.000 0.990 63 D CA 1.159 55.069 54.000 -0.150 0.000 0.839 63 D CB -0.072 40.642 40.800 -0.143 0.000 0.948 63 D HN 0.001 nan 8.370 nan 0.000 0.460 64 K N 0.211 120.283 120.400 -0.548 0.000 2.393 64 K HA 0.110 4.430 4.320 -0.001 0.000 0.193 64 K C 0.166 176.387 176.600 -0.632 0.000 1.026 64 K CA -0.001 55.847 56.287 -0.731 0.000 1.064 64 K CB 0.431 32.045 32.500 -1.476 0.000 0.833 64 K HN 0.116 nan 8.250 nan 0.000 0.521 65 K N 0.387 120.473 120.400 -0.524 0.000 3.096 65 K HA -0.161 4.158 4.320 -0.001 0.000 0.266 65 K C 0.146 176.493 176.600 -0.422 0.000 1.043 65 K CA 0.037 56.105 56.287 -0.365 0.000 0.758 65 K CB -1.546 30.825 32.500 -0.216 0.000 1.260 65 K HN -0.022 nan 8.250 nan 0.000 0.481 66 F N 0.924 120.415 119.950 -0.765 0.000 2.494 66 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 66 F C 2.273 177.485 175.800 -0.980 0.000 1.106 66 F CA 1.649 59.056 58.000 -0.988 0.000 1.452 66 F CB -0.427 37.800 39.000 -1.287 0.000 1.085 66 F HN 0.371 nan 8.300 nan 0.000 0.569 67 E N 0.386 120.237 120.200 -0.583 0.000 2.209 67 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 67 E C 1.962 178.422 176.600 -0.234 0.000 0.993 67 E CA 1.429 57.669 56.400 -0.267 0.000 0.819 67 E CB -0.862 28.789 29.700 -0.082 0.000 0.745 67 E HN 0.189 nan 8.360 nan 0.000 0.477 68 A N -0.140 122.538 122.820 -0.238 0.000 2.169 68 A HA 0.214 4.533 4.320 -0.001 0.000 0.212 68 A C 1.918 179.369 177.584 -0.221 0.000 1.153 68 A CA 0.854 52.778 52.037 -0.188 0.000 0.756 68 A CB -0.187 18.722 19.000 -0.151 0.000 0.813 68 A HN 0.311 nan 8.150 nan 0.000 0.471 69 L N -1.116 119.907 121.223 -0.334 0.000 2.547 69 L HA 0.271 4.611 4.340 -0.001 0.000 0.218 69 L C 0.230 176.709 176.870 -0.651 0.000 1.048 69 L CA 0.407 54.994 54.840 -0.422 0.000 0.859 69 L CB 0.072 41.887 42.059 -0.406 0.000 1.128 69 L HN 0.200 nan 8.230 nan 0.000 0.483 70 D N 0.950 120.796 120.400 -0.923 0.000 2.570 70 D HA -0.037 4.602 4.640 -0.001 0.000 0.243 70 D C -1.681 174.377 176.300 -0.405 0.000 1.171 70 D CA -1.099 52.342 54.000 -0.932 0.000 0.879 70 D CB 1.424 41.911 40.800 -0.522 0.000 1.143 70 D HN 0.140 nan 8.370 nan 0.000 0.511 71 P HA -0.114 nan 4.420 nan 0.000 0.220 71 P C 1.479 178.759 177.300 -0.034 0.000 1.148 71 P CA 0.351 63.399 63.100 -0.086 0.000 0.803 71 P CB 0.350 32.098 31.700 0.080 0.000 0.782 72 V N -0.709 119.157 119.914 -0.080 0.000 2.358 72 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 72 V C 2.383 178.539 176.094 0.104 0.000 1.047 72 V CA 1.668 63.970 62.300 0.003 0.000 1.035 72 V CB -1.148 30.445 31.823 -0.383 0.000 0.658 72 V HN -0.013 nan 8.190 nan 0.000 0.452 73 V N 0.033 119.948 119.914 0.001 0.000 2.358 73 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 73 V C 2.431 178.523 176.094 -0.004 0.000 1.047 73 V CA 2.203 64.514 62.300 0.018 0.000 1.035 73 V CB -0.667 31.145 31.823 -0.017 0.000 0.658 73 V HN 0.558 nan 8.190 nan 0.000 0.452 74 K N 0.392 120.761 120.400 -0.052 0.000 2.063 74 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 74 K C 2.393 178.954 176.600 -0.066 0.000 1.048 74 K CA 2.009 58.258 56.287 -0.064 0.000 0.928 74 K CB -0.170 32.282 32.500 -0.081 0.000 0.713 74 K HN 0.317 nan 8.250 nan 0.000 0.442 75 R N -0.076 120.365 120.500 -0.098 0.000 2.075 75 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 75 R C 2.178 178.370 176.300 -0.180 0.000 1.126 75 R CA 1.269 57.231 56.100 -0.230 0.000 0.963 75 R CB -0.271 29.725 30.300 -0.507 0.000 0.858 75 R HN 0.291 nan 8.270 nan 0.000 0.435 76 A N 1.042 123.862 122.820 -0.001 0.000 1.902 76 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 76 A C 2.123 179.757 177.584 0.084 0.000 1.181 76 A CA 1.362 53.496 52.037 0.161 0.000 0.623 76 A CB -0.406 18.752 19.000 0.263 0.000 0.818 76 A HN 0.343 nan 8.150 nan 0.000 0.443 77 R N -0.840 119.684 120.500 0.039 0.000 2.115 77 R HA -0.067 4.273 4.340 -0.001 0.000 0.230 77 R C 2.540 178.848 176.300 0.014 0.000 1.111 77 R CA 1.326 57.442 56.100 0.028 0.000 0.976 77 R CB -0.310 29.992 30.300 0.003 0.000 0.870 77 R HN 0.544 nan 8.270 nan 0.000 0.445 78 S N 0.033 115.725 115.700 -0.013 0.000 2.395 78 S HA -0.037 4.432 4.470 -0.001 0.000 0.225 78 S C 0.743 175.338 174.600 -0.009 0.000 1.027 78 S CA 0.516 58.701 58.200 -0.024 0.000 0.965 78 S CB 0.249 63.416 63.200 -0.055 0.000 0.812 78 S HN 0.169 nan 8.310 nan 0.000 0.482 79 R N 0.502 121.002 120.500 0.000 0.000 2.522 79 R HA 0.255 4.595 4.340 -0.001 0.000 0.283 79 R C -1.624 174.744 176.300 0.113 0.000 1.074 79 R CA -0.640 55.483 56.100 0.038 0.000 0.925 79 R CB 0.659 30.961 30.300 0.004 0.000 1.205 79 R HN -0.061 nan 8.270 nan 0.000 0.436 80 K N 3.885 124.367 120.400 0.137 0.000 2.142 80 K HA 0.158 4.478 4.320 -0.001 0.000 0.250 80 K C -1.039 175.706 176.600 0.241 0.000 1.148 80 K CA -0.157 56.233 56.287 0.172 0.000 1.040 80 K CB -0.080 32.494 32.500 0.123 0.000 1.569 80 K HN 0.587 nan 8.250 nan 0.000 0.361 81 H N -0.138 119.041 119.070 0.182 0.000 3.085 81 H HA 0.306 4.862 4.556 -0.001 0.000 0.356 81 H C -0.723 174.798 175.328 0.322 0.000 1.178 81 H CA -0.696 55.468 56.048 0.194 0.000 1.214 81 H CB 1.277 31.126 29.762 0.145 0.000 1.881 81 H HN 0.430 nan 8.280 nan 0.000 0.538 82 I N 5.171 125.768 120.570 0.045 0.000 2.872 82 I HA 0.130 4.299 4.170 -0.001 0.000 0.291 82 I C -1.018 175.398 176.117 0.498 0.000 1.216 82 I CA 0.517 61.940 61.300 0.204 0.000 1.424 82 I CB -0.122 37.896 38.000 0.031 0.000 1.351 82 I HN 0.554 nan 8.210 nan 0.000 0.592 83 F N 3.400 123.505 119.950 0.258 0.000 2.719 83 F HA 0.582 5.109 4.527 -0.001 0.000 0.309 83 F C -0.944 175.019 175.800 0.272 0.000 1.138 83 F CA -0.810 57.350 58.000 0.267 0.000 0.943 83 F CB 0.828 39.994 39.000 0.275 0.000 1.304 83 F HN 0.481 nan 8.300 nan 0.000 0.445 84 T N -0.079 114.682 114.554 0.344 0.000 2.895 84 T HA 0.756 5.106 4.350 -0.001 0.000 0.283 84 T C -1.125 173.791 174.700 0.360 0.000 1.014 84 T CA -0.486 61.693 62.100 0.132 0.000 1.037 84 T CB 1.758 70.657 68.868 0.052 0.000 1.006 84 T HN 1.106 nan 8.240 nan 0.000 0.468 85 W N 0.235 121.669 121.300 0.224 0.000 3.029 85 W HA 0.756 5.415 4.660 -0.000 0.000 0.339 85 W C -1.319 175.304 176.519 0.173 0.000 1.198 85 W CA -1.342 56.176 57.345 0.288 0.000 1.148 85 W CB 1.202 30.921 29.460 0.432 0.000 1.451 85 W HN 0.896 nan 8.180 nan 0.000 0.564 86 S N -0.151 115.802 115.700 0.422 0.000 2.605 86 S HA 0.394 4.864 4.470 -0.001 0.000 0.279 86 S C 0.481 175.038 174.600 -0.071 0.000 1.166 86 S CA 0.244 58.533 58.200 0.148 0.000 0.975 86 S CB 0.940 64.170 63.200 0.050 0.000 1.111 86 S HN 0.922 nan 8.310 nan 0.000 0.465 87 G N 2.608 111.125 108.800 -0.473 0.000 2.418 87 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.217 87 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.217 87 G C 0.993 175.649 174.900 -0.407 0.000 1.158 87 G CA 1.100 45.527 45.100 -1.123 0.000 0.771 87 G HN 0.796 nan 8.290 nan 0.000 0.545 88 E N -0.354 119.726 120.200 -0.200 0.000 2.051 88 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 88 E C 2.140 178.714 176.600 -0.044 0.000 0.991 88 E CA 1.163 57.507 56.400 -0.094 0.000 0.799 88 E CB -0.179 29.491 29.700 -0.051 0.000 0.748 88 E HN 0.614 nan 8.360 nan 0.000 0.449 89 H N 0.487 119.513 119.070 -0.074 0.000 2.326 89 H HA -0.035 4.521 4.556 -0.001 0.000 0.301 89 H C 1.593 176.914 175.328 -0.012 0.000 1.081 89 H CA 2.013 58.044 56.048 -0.028 0.000 1.334 89 H CB 0.168 29.931 29.762 0.001 0.000 1.385 89 H HN 0.172 nan 8.280 nan 0.000 0.504 90 E N -0.590 119.609 120.200 -0.001 0.000 2.418 90 E HA -0.125 4.225 4.350 -0.001 0.000 0.197 90 E C 2.477 179.052 176.600 -0.042 0.000 1.026 90 E CA 0.560 56.958 56.400 -0.004 0.000 0.862 90 E CB 0.002 29.769 29.700 0.112 0.000 0.799 90 E HN 0.547 nan 8.360 nan 0.000 0.518 91 R N 1.246 121.700 120.500 -0.077 0.000 2.224 91 R HA -0.243 4.096 4.340 -0.001 0.000 0.251 91 R C -0.168 176.112 176.300 -0.033 0.000 1.123 91 R CA 2.538 58.608 56.100 -0.051 0.000 0.944 91 R CB -2.826 27.433 30.300 -0.067 0.000 0.910 91 R HN 0.219 nan 8.270 nan 0.000 0.440 92 P HA -0.198 nan 4.420 nan 0.000 0.216 92 P C 1.746 179.035 177.300 -0.019 0.000 1.153 92 P CA 2.411 65.485 63.100 -0.044 0.000 0.858 92 P CB -0.252 31.406 31.700 -0.070 0.000 0.789 93 T N -3.791 110.756 114.554 -0.013 0.000 2.985 93 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 93 T C 0.864 175.584 174.700 0.033 0.000 1.076 93 T CA 0.309 62.416 62.100 0.012 0.000 1.135 93 T CB -0.801 68.080 68.868 0.023 0.000 0.890 93 T HN -0.229 nan 8.240 nan 0.000 0.480 94 L N 3.490 124.744 121.223 0.052 0.000 2.461 94 L HA 0.371 4.711 4.340 -0.001 0.000 0.272 94 L C 1.194 178.096 176.870 0.053 0.000 1.197 94 L CA -0.227 54.661 54.840 0.079 0.000 0.836 94 L CB 0.566 42.706 42.059 0.134 0.000 1.105 94 L HN 0.548 nan 8.230 nan 0.000 0.477 95 S N 1.738 117.468 115.700 0.050 0.000 2.652 95 S HA 0.470 4.939 4.470 -0.001 0.000 0.267 95 S C 1.262 175.888 174.600 0.044 0.000 1.201 95 S CA 0.060 58.280 58.200 0.034 0.000 0.996 95 S CB 0.633 63.846 63.200 0.021 0.000 1.054 95 S HN 0.604 nan 8.310 nan 0.000 0.561 96 K N 0.129 120.550 120.400 0.036 0.000 2.097 96 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 96 K C 1.562 178.196 176.600 0.058 0.000 1.050 96 K CA 1.952 58.264 56.287 0.042 0.000 0.938 96 K CB -1.590 30.931 32.500 0.035 0.000 0.718 96 K HN 0.750 nan 8.250 nan 0.000 0.442 97 D N 0.313 120.745 120.400 0.053 0.000 2.183 97 D HA -0.089 4.551 4.640 -0.001 0.000 0.203 97 D C 1.855 178.201 176.300 0.076 0.000 0.969 97 D CA 1.155 55.195 54.000 0.067 0.000 0.842 97 D CB 0.050 40.874 40.800 0.041 0.000 0.957 97 D HN 0.710 nan 8.370 nan 0.000 0.484 98 E N 0.643 120.883 120.200 0.067 0.000 2.072 98 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 98 E C 2.207 178.942 176.600 0.225 0.000 0.982 98 E CA 0.446 56.913 56.400 0.111 0.000 0.803 98 E CB 0.070 29.831 29.700 0.103 0.000 0.755 98 E HN 0.203 nan 8.360 nan 0.000 0.453 99 R N 0.827 121.427 120.500 0.167 0.000 2.083 99 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 99 R C 2.462 178.813 176.300 0.085 0.000 1.137 99 R CA 1.239 57.427 56.100 0.146 0.000 0.951 99 R CB -0.448 29.894 30.300 0.070 0.000 0.851 99 R HN 0.115 nan 8.270 nan 0.000 0.434 100 A N 1.417 124.272 122.820 0.059 0.000 1.865 100 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 100 A C 1.991 179.538 177.584 -0.061 0.000 1.191 100 A CA 1.532 53.556 52.037 -0.022 0.000 0.623 100 A CB -0.853 18.239 19.000 0.154 0.000 0.826 100 A HN 0.388 nan 8.150 nan 0.000 0.444 101 F N -0.492 119.431 119.950 -0.046 0.000 2.045 101 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 101 F C 2.139 177.899 175.800 -0.066 0.000 1.114 101 F CA 2.186 60.083 58.000 -0.172 0.000 1.207 101 F CB -0.887 37.836 39.000 -0.461 0.000 0.964 101 F HN 0.313 nan 8.300 nan 0.000 0.486 102 Y N 1.170 121.301 120.300 -0.281 0.000 2.207 102 Y HA -0.241 4.309 4.550 -0.000 0.000 0.287 102 Y C 2.525 178.222 175.900 -0.339 0.000 1.156 102 Y CA 1.838 59.734 58.100 -0.340 0.000 1.182 102 Y CB -0.980 37.442 38.460 -0.063 0.000 0.979 102 Y HN 0.177 nan 8.280 nan 0.000 0.521 103 D N -1.241 119.059 120.400 -0.166 0.000 2.097 103 D HA -0.186 4.454 4.640 -0.001 0.000 0.195 103 D C 2.042 178.159 176.300 -0.306 0.000 0.989 103 D CA 1.569 55.415 54.000 -0.257 0.000 0.827 103 D CB -0.431 40.171 40.800 -0.329 0.000 0.966 103 D HN 0.460 nan 8.370 nan 0.000 0.456 104 H N 0.633 119.635 119.070 -0.113 0.000 2.387 104 H HA -0.022 4.534 4.556 -0.001 0.000 0.299 104 H C 2.075 177.200 175.328 -0.339 0.000 1.099 104 H CA 1.246 57.259 56.048 -0.058 0.000 1.315 104 H CB -0.318 29.587 29.762 0.237 0.000 1.380 104 H HN 0.115 nan 8.280 nan 0.000 0.513 105 A N 1.165 123.601 122.820 -0.640 0.000 1.930 105 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 105 A C 2.725 180.008 177.584 -0.502 0.000 1.175 105 A CA 1.732 53.117 52.037 -1.086 0.000 0.627 105 A CB -0.614 17.810 19.000 -0.960 0.000 0.815 105 A HN 0.538 nan 8.150 nan 0.000 0.443 106 S N 0.482 115.999 115.700 -0.306 0.000 2.400 106 S HA -0.226 4.244 4.470 -0.001 0.000 0.232 106 S C 1.322 175.765 174.600 -0.262 0.000 1.025 106 S CA 1.514 59.587 58.200 -0.212 0.000 0.993 106 S CB -0.635 62.472 63.200 -0.156 0.000 0.808 106 S HN 0.526 nan 8.310 nan 0.000 0.478 107 D N 0.961 121.149 120.400 -0.353 0.000 2.265 107 D HA -0.033 4.607 4.640 -0.001 0.000 0.208 107 D C 0.642 176.510 176.300 -0.720 0.000 0.977 107 D CA 0.913 54.591 54.000 -0.536 0.000 0.871 107 D CB -0.304 40.088 40.800 -0.680 0.000 0.925 107 D HN 0.586 nan 8.370 nan 0.000 0.485 108 F N -0.804 118.951 119.950 -0.324 0.000 2.639 108 F HA 0.317 4.844 4.527 -0.001 0.000 0.302 108 F C 1.714 177.373 175.800 -0.235 0.000 1.097 108 F CA -0.021 57.808 58.000 -0.286 0.000 1.294 108 F CB 0.583 39.364 39.000 -0.365 0.000 1.027 108 F HN -0.077 nan 8.300 nan 0.000 0.550 109 G N 1.286 110.015 108.800 -0.117 0.000 2.136 109 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.242 109 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.242 109 G C -0.000 174.833 174.900 -0.111 0.000 0.989 109 G CA -0.177 44.868 45.100 -0.092 0.000 0.682 109 G HN 0.348 nan 8.290 nan 0.000 0.522 110 I N 0.052 120.522 120.570 -0.166 0.000 2.428 110 I HA 0.453 4.622 4.170 -0.001 0.000 0.279 110 I C 1.166 177.290 176.117 0.011 0.000 1.040 110 I CA -0.695 60.527 61.300 -0.129 0.000 1.171 110 I CB 1.183 38.988 38.000 -0.326 0.000 1.312 110 I HN 0.075 nan 8.210 nan 0.000 0.470 111 R N 2.336 122.863 120.500 0.045 0.000 2.435 111 R HA 0.229 4.569 4.340 -0.001 0.000 0.221 111 R C 0.257 176.599 176.300 0.071 0.000 0.885 111 R CA 0.143 56.291 56.100 0.080 0.000 1.018 111 R CB 0.938 31.219 30.300 -0.031 0.000 1.259 111 R HN 0.659 nan 8.270 nan 0.000 0.597 112 S N -0.931 114.641 115.700 -0.214 0.000 2.607 112 S HA 0.846 5.316 4.470 -0.001 0.000 0.273 112 S C -0.431 173.418 174.600 -1.251 0.000 1.148 112 S CA -0.471 57.314 58.200 -0.692 0.000 0.833 112 S CB 2.774 65.765 63.200 -0.350 0.000 1.130 112 S HN 0.187 nan 8.310 nan 0.000 0.470 113 G N -0.023 107.651 108.800 -1.877 0.000 2.495 113 G HA2 0.585 4.545 3.960 -0.001 0.000 0.294 113 G HA3 0.585 4.545 3.960 -0.001 0.000 0.294 113 G C -2.066 172.302 174.900 -0.887 0.000 1.397 113 G CA -0.825 43.533 45.100 -1.238 0.000 0.790 113 G HN 0.870 nan 8.290 nan 0.000 0.486 114 I N 0.841 121.225 120.570 -0.310 0.000 2.418 114 I HA 0.476 4.646 4.170 -0.001 0.000 0.287 114 I C -0.374 175.739 176.117 -0.006 0.000 1.008 114 I CA -0.527 60.710 61.300 -0.105 0.000 1.104 114 I CB 2.435 40.492 38.000 0.094 0.000 1.264 114 I HN 0.310 nan 8.210 nan 0.000 0.438 115 T N 6.883 121.330 114.554 -0.179 0.000 2.863 115 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 115 T C -0.309 174.337 174.700 -0.089 0.000 1.009 115 T CA -0.386 61.610 62.100 -0.173 0.000 0.989 115 T CB 1.710 70.316 68.868 -0.437 0.000 1.004 115 T HN 0.284 nan 8.240 nan 0.000 0.455 116 I N 5.392 126.047 120.570 0.142 0.000 2.466 116 I HA 0.335 4.505 4.170 -0.001 0.000 0.279 116 I C -2.406 173.845 176.117 0.224 0.000 1.033 116 I CA -2.132 59.284 61.300 0.193 0.000 1.123 116 I CB 2.162 40.285 38.000 0.205 0.000 1.237 116 I HN 0.311 nan 8.210 nan 0.000 0.460 117 P HA 0.574 nan 4.420 nan 0.000 0.301 117 P C -1.017 176.380 177.300 0.161 0.000 1.337 117 P CA -0.487 62.740 63.100 0.212 0.000 0.889 117 P CB 2.067 33.926 31.700 0.265 0.000 1.050 118 I N -1.392 119.252 120.570 0.123 0.000 2.969 118 I HA 0.604 4.774 4.170 -0.001 0.000 0.307 118 I C -0.724 175.429 176.117 0.059 0.000 1.149 118 I CA -1.598 59.753 61.300 0.085 0.000 1.008 118 I CB 2.715 40.756 38.000 0.069 0.000 1.232 118 I HN 0.035 nan 8.210 nan 0.000 0.435 119 K N 2.225 122.655 120.400 0.049 0.000 2.174 119 K HA 0.514 4.834 4.320 -0.001 0.000 0.275 119 K C -0.052 176.557 176.600 0.014 0.000 1.015 119 K CA -0.418 55.897 56.287 0.046 0.000 0.933 119 K CB 1.567 34.093 32.500 0.044 0.000 1.025 119 K HN 0.856 nan 8.250 nan 0.000 0.463 120 T N -1.950 112.626 114.554 0.037 0.000 2.762 120 T HA 0.618 4.968 4.350 -0.001 0.000 0.272 120 T C 0.005 174.765 174.700 0.101 0.000 0.982 120 T CA -1.087 61.031 62.100 0.031 0.000 1.013 120 T CB 0.941 69.792 68.868 -0.028 0.000 1.309 120 T HN 0.531 nan 8.240 nan 0.000 0.572 121 A N 0.470 123.387 122.820 0.161 0.000 2.520 121 A HA 0.396 4.715 4.320 -0.001 0.000 0.235 121 A C 0.614 178.192 177.584 -0.010 0.000 1.065 121 A CA 0.219 52.319 52.037 0.104 0.000 0.764 121 A CB -1.448 17.645 19.000 0.154 0.000 1.002 121 A HN 1.104 nan 8.150 nan 0.000 0.502 122 N N -0.026 118.594 118.700 -0.133 0.000 2.725 122 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 122 N C 0.782 175.864 175.510 -0.712 0.000 1.031 122 N CA 1.838 54.672 53.050 -0.361 0.000 0.720 122 N CB -1.353 36.919 38.487 -0.358 0.000 0.930 122 N HN 2.067 nan 8.380 nan 0.000 0.543 123 G N -2.682 105.884 108.800 -0.390 0.000 2.168 123 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.263 123 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.263 123 G C 0.141 174.923 174.900 -0.197 0.000 0.977 123 G CA 0.602 45.520 45.100 -0.305 0.000 0.659 123 G HN 0.408 nan 8.290 nan 0.000 0.533 132 S N -0.588 115.152 115.700 0.068 0.000 2.634 132 S HA 0.657 5.127 4.470 -0.001 0.000 0.296 132 S C 0.698 175.277 174.600 -0.035 0.000 1.104 132 S CA 0.894 59.126 58.200 0.053 0.000 0.920 132 S CB 1.603 64.808 63.200 0.008 0.000 1.111 132 S HN 1.625 nan 8.310 nan 0.000 0.493 133 D N 1.600 121.975 120.400 -0.042 0.000 2.348 133 D HA 0.228 4.867 4.640 -0.001 0.000 0.211 133 D C 0.595 176.854 176.300 -0.068 0.000 0.998 133 D CA 0.444 54.410 54.000 -0.057 0.000 0.873 133 D CB -0.206 40.564 40.800 -0.050 0.000 0.925 133 D HN 0.582 nan 8.370 nan 0.000 0.524 134 K N 0.842 121.196 120.400 -0.076 0.000 2.319 134 K HA 0.171 4.491 4.320 -0.001 0.000 0.265 134 K C -1.469 175.082 176.600 -0.081 0.000 1.000 134 K CA -0.885 55.355 56.287 -0.079 0.000 0.943 134 K CB 1.411 33.859 32.500 -0.086 0.000 0.950 134 K HN 0.069 nan 8.250 nan 0.000 0.485 135 P HA -0.119 nan 4.420 nan 0.000 0.218 135 P C 0.209 177.469 177.300 -0.066 0.000 1.149 135 P CA 1.100 64.163 63.100 -0.061 0.000 0.817 135 P CB 0.371 32.043 31.700 -0.046 0.000 0.785 136 V N -0.850 119.019 119.914 -0.074 0.000 3.147 136 V HA 0.303 4.423 4.120 -0.001 0.000 0.299 136 V C -1.413 174.625 176.094 -0.095 0.000 1.302 136 V CA -1.244 61.004 62.300 -0.087 0.000 1.015 136 V CB 2.360 34.149 31.823 -0.058 0.000 1.086 136 V HN -0.282 nan 8.190 nan 0.000 0.437 137 I N 3.400 123.904 120.570 -0.110 0.000 2.416 137 I HA 0.316 4.485 4.170 -0.001 0.000 0.288 137 I C 0.745 176.833 176.117 -0.048 0.000 1.051 137 I CA 0.912 62.167 61.300 -0.075 0.000 1.375 137 I CB 0.805 38.765 38.000 -0.068 0.000 1.407 137 I HN 0.947 nan 8.210 nan 0.000 0.516 138 D N 7.800 128.180 120.400 -0.033 0.000 2.540 138 D HA 0.431 5.071 4.640 -0.001 0.000 0.251 138 D C -0.252 176.047 176.300 -0.002 0.000 1.159 138 D CA -0.590 53.397 54.000 -0.022 0.000 0.974 138 D CB 0.462 41.246 40.800 -0.027 0.000 0.996 138 D HN 0.235 nan 8.370 nan 0.000 0.512 139 L N 1.745 122.977 121.223 0.014 0.000 2.361 139 L HA 0.226 4.566 4.340 -0.001 0.000 0.278 139 L C 1.047 177.931 176.870 0.023 0.000 1.113 139 L CA -0.270 54.591 54.840 0.034 0.000 0.849 139 L CB 1.212 43.306 42.059 0.057 0.000 1.155 139 L HN 0.355 nan 8.230 nan 0.000 0.452 140 D N 2.435 122.847 120.400 0.020 0.000 2.075 140 D HA -0.035 4.605 4.640 -0.001 0.000 0.196 140 D C 1.132 177.445 176.300 0.022 0.000 0.985 140 D CA 1.347 55.356 54.000 0.016 0.000 0.834 140 D CB 0.031 40.839 40.800 0.013 0.000 0.987 140 D HN 0.465 nan 8.370 nan 0.000 0.452 141 R N 0.782 121.295 120.500 0.022 0.000 2.368 141 R HA 0.629 4.969 4.340 -0.001 0.000 0.302 141 R C 0.197 176.515 176.300 0.030 0.000 1.002 141 R CA -0.010 56.105 56.100 0.026 0.000 0.929 141 R CB -0.979 29.337 30.300 0.027 0.000 1.073 141 R HN 0.303 nan 8.270 nan 0.000 0.464 142 E N 1.855 122.077 120.200 0.036 0.000 2.373 142 E HA 0.487 4.836 4.350 -0.001 0.000 0.267 142 E C 0.019 176.637 176.600 0.030 0.000 1.032 142 E CA -0.362 56.065 56.400 0.045 0.000 0.889 142 E CB 0.303 30.036 29.700 0.056 0.000 0.984 142 E HN 0.636 nan 8.360 nan 0.000 0.425 143 I N 2.216 122.801 120.570 0.025 0.000 2.371 143 I HA 0.096 4.265 4.170 -0.001 0.000 0.290 143 I C 0.287 176.390 176.117 -0.024 0.000 1.028 143 I CA -0.645 60.638 61.300 -0.028 0.000 1.345 143 I CB 1.418 39.380 38.000 -0.063 0.000 1.407 143 I HN 0.598 nan 8.210 nan 0.000 0.501 144 D N 5.522 125.898 120.400 -0.040 0.000 2.451 144 D HA 0.054 4.694 4.640 -0.001 0.000 0.254 144 D C 0.971 177.228 176.300 -0.072 0.000 1.204 144 D CA 0.225 54.204 54.000 -0.035 0.000 0.896 144 D CB 1.392 42.170 40.800 -0.037 0.000 1.136 144 D HN 0.648 nan 8.370 nan 0.000 0.499 145 A N 3.647 126.418 122.820 -0.081 0.000 1.933 145 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 145 A C 2.284 179.782 177.584 -0.143 0.000 1.175 145 A CA 1.363 53.274 52.037 -0.211 0.000 0.628 145 A CB -0.419 18.305 19.000 -0.460 0.000 0.814 145 A HN 0.528 nan 8.150 nan 0.000 0.444 146 V N -0.241 119.630 119.914 -0.073 0.000 2.307 146 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 146 V C 3.066 179.126 176.094 -0.055 0.000 1.045 146 V CA 1.909 64.182 62.300 -0.045 0.000 1.024 146 V CB -1.286 30.526 31.823 -0.018 0.000 0.651 146 V HN 0.607 nan 8.190 nan 0.000 0.449 147 A N 0.077 122.858 122.820 -0.066 0.000 1.908 147 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 147 A C 2.434 179.956 177.584 -0.103 0.000 1.181 147 A CA 2.209 54.196 52.037 -0.082 0.000 0.627 147 A CB -0.850 18.094 19.000 -0.094 0.000 0.818 147 A HN 0.580 nan 8.150 nan 0.000 0.445 148 A N -0.109 122.639 122.820 -0.119 0.000 1.908 148 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 148 A C 2.525 180.071 177.584 -0.064 0.000 1.181 148 A CA 2.294 54.258 52.037 -0.122 0.000 0.627 148 A CB -1.075 17.858 19.000 -0.111 0.000 0.818 148 A HN 1.108 nan 8.150 nan 0.000 0.445 149 A N -0.197 122.593 122.820 -0.048 0.000 1.902 149 A HA 0.149 4.469 4.320 -0.001 0.000 0.217 149 A C 2.523 180.102 177.584 -0.007 0.000 1.181 149 A CA 2.165 54.196 52.037 -0.011 0.000 0.623 149 A CB -1.069 17.925 19.000 -0.009 0.000 0.818 149 A HN 1.110 nan 8.150 nan 0.000 0.443 150 A N -0.917 121.886 122.820 -0.027 0.000 1.908 150 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 150 A C 2.326 179.891 177.584 -0.032 0.000 1.181 150 A CA 2.437 54.458 52.037 -0.026 0.000 0.627 150 A CB -1.319 17.658 19.000 -0.038 0.000 0.818 150 A HN 0.444 nan 8.150 nan 0.000 0.445 151 T N 0.391 114.909 114.554 -0.059 0.000 2.701 151 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 151 T C 1.743 176.407 174.700 -0.059 0.000 1.040 151 T CA 1.442 63.494 62.100 -0.080 0.000 1.147 151 T CB -0.276 68.513 68.868 -0.133 0.000 0.865 151 T HN 0.292 nan 8.240 nan 0.000 0.426 152 I N 1.688 122.242 120.570 -0.026 0.000 2.493 152 I HA -0.025 4.145 4.170 -0.001 0.000 0.254 152 I C 2.770 178.956 176.117 0.114 0.000 1.160 152 I CA 0.841 62.168 61.300 0.045 0.000 1.445 152 I CB -1.847 36.224 38.000 0.117 0.000 1.086 152 I HN 0.299 nan 8.210 nan 0.000 0.433 153 G N 0.229 109.077 108.800 0.080 0.000 2.408 153 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 153 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 153 G C 1.575 176.538 174.900 0.106 0.000 1.150 153 G CA 0.269 45.434 45.100 0.108 0.000 0.776 153 G HN 0.423 nan 8.290 nan 0.000 0.542 154 Q N -0.456 119.367 119.800 0.038 0.000 2.123 154 Q HA 0.064 4.404 4.340 -0.001 0.000 0.199 154 Q C 2.561 178.556 176.000 -0.009 0.000 0.966 154 Q CA 0.500 56.304 55.803 0.003 0.000 0.845 154 Q CB -0.065 28.656 28.738 -0.028 0.000 0.907 154 Q HN 0.339 nan 8.270 nan 0.000 0.439 155 I N 0.642 121.204 120.570 -0.014 0.000 2.252 155 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 155 I C 2.453 178.547 176.117 -0.038 0.000 1.102 155 I CA 1.581 62.848 61.300 -0.055 0.000 1.385 155 I CB -1.313 36.621 38.000 -0.110 0.000 1.064 155 I HN 0.401 nan 8.210 nan 0.000 0.414 156 H N 1.580 120.665 119.070 0.025 0.000 2.353 156 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 156 H C 2.044 177.384 175.328 0.019 0.000 1.090 156 H CA 1.844 57.942 56.048 0.083 0.000 1.327 156 H CB 0.378 30.288 29.762 0.246 0.000 1.383 156 H HN 0.248 nan 8.280 nan 0.000 0.508 157 A N 1.205 123.958 122.820 -0.112 0.000 1.933 157 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 157 A C 2.519 180.049 177.584 -0.090 0.000 1.175 157 A CA 1.584 53.545 52.037 -0.127 0.000 0.628 157 A CB -0.553 18.429 19.000 -0.029 0.000 0.814 157 A HN 0.401 nan 8.150 nan 0.000 0.444 158 R N 0.237 120.685 120.500 -0.088 0.000 2.081 158 R HA -0.003 4.337 4.340 -0.001 0.000 0.235 158 R C 1.716 177.947 176.300 -0.114 0.000 1.131 158 R CA 1.817 57.876 56.100 -0.067 0.000 0.960 158 R CB -0.646 29.609 30.300 -0.075 0.000 0.856 158 R HN 0.567 nan 8.270 nan 0.000 0.436 159 I N -0.681 119.756 120.570 -0.222 0.000 2.193 159 I HA -0.174 3.996 4.170 -0.001 0.000 0.240 159 I C 2.338 178.323 176.117 -0.220 0.000 1.084 159 I CA 1.445 62.582 61.300 -0.272 0.000 1.365 159 I CB -0.384 37.279 38.000 -0.561 0.000 1.064 159 I HN 0.248 nan 8.210 nan 0.000 0.410 160 S N 0.568 116.089 115.700 -0.298 0.000 2.348 160 S HA -0.150 4.320 4.470 -0.001 0.000 0.219 160 S C 2.045 176.575 174.600 -0.117 0.000 1.033 160 S CA 0.972 59.023 58.200 -0.248 0.000 0.974 160 S CB -0.387 62.517 63.200 -0.494 0.000 0.868 160 S HN 0.367 nan 8.310 nan 0.000 0.459 161 F N 2.049 121.875 119.950 -0.208 0.000 2.216 161 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 161 F C 1.317 177.064 175.800 -0.088 0.000 1.085 161 F CA 1.131 59.061 58.000 -0.117 0.000 1.326 161 F CB -0.045 38.899 39.000 -0.093 0.000 1.027 161 F HN 0.188 nan 8.300 nan 0.000 0.497 162 L N 0.766 121.935 121.223 -0.090 0.000 2.728 162 L HA 0.183 4.522 4.340 -0.001 0.000 0.235 162 L C 0.158 176.945 176.870 -0.139 0.000 1.197 162 L CA -0.100 54.658 54.840 -0.137 0.000 0.992 162 L CB -0.623 41.413 42.059 -0.039 0.000 1.263 162 L HN 0.029 nan 8.230 nan 0.000 0.484 163 R N 0.463 120.870 120.500 -0.155 0.000 3.092 163 R HA -0.134 4.205 4.340 -0.001 0.000 0.245 163 R C 0.001 176.257 176.300 -0.075 0.000 0.881 163 R CA 0.296 56.328 56.100 -0.113 0.000 0.614 163 R CB -1.925 28.302 30.300 -0.122 0.000 1.128 163 R HN 0.219 nan 8.270 nan 0.000 0.483 164 T N 0.841 115.357 114.554 -0.064 0.000 2.918 164 T HA 0.113 4.462 4.350 -0.001 0.000 0.302 164 T C 0.816 175.505 174.700 -0.019 0.000 1.045 164 T CA -0.030 62.045 62.100 -0.041 0.000 1.114 164 T CB 1.079 69.919 68.868 -0.046 0.000 0.965 164 T HN 0.147 nan 8.240 nan 0.000 0.540 165 T N 5.507 120.054 114.554 -0.012 0.000 2.794 165 T HA 0.295 4.645 4.350 -0.001 0.000 0.296 165 T C -2.216 172.488 174.700 0.006 0.000 0.949 165 T CA -0.971 61.124 62.100 -0.007 0.000 1.101 165 T CB 0.665 69.526 68.868 -0.011 0.000 0.905 165 T HN 0.314 nan 8.240 nan 0.000 0.516 166 P HA 0.150 nan 4.420 nan 0.000 0.271 166 P C 1.071 178.362 177.300 -0.014 0.000 1.216 166 P CA -0.309 62.794 63.100 0.005 0.000 0.776 166 P CB 0.522 32.208 31.700 -0.024 0.000 0.881 167 T N -0.239 114.312 114.554 -0.006 0.000 3.067 167 T HA 0.423 4.773 4.350 -0.001 0.000 0.257 167 T C 0.527 175.205 174.700 -0.037 0.000 1.105 167 T CA 0.405 62.495 62.100 -0.016 0.000 1.104 167 T CB -0.070 68.790 68.868 -0.014 0.000 0.925 167 T HN 0.515 nan 8.240 nan 0.000 0.498 168 A N 0.828 123.605 122.820 -0.072 0.000 2.586 168 A HA 0.678 4.998 4.320 -0.001 0.000 0.291 168 A C -1.463 175.854 177.584 -0.445 0.000 1.062 168 A CA -0.918 51.013 52.037 -0.176 0.000 0.666 168 A CB 1.242 20.265 19.000 0.040 0.000 1.281 168 A HN 0.591 nan 8.150 nan 0.000 0.421 169 E N 0.643 120.279 120.200 -0.940 0.000 2.396 169 E HA 0.350 4.699 4.350 -0.001 0.000 0.280 169 E C -1.675 174.192 176.600 -1.221 0.000 1.065 169 E CA -0.748 55.029 56.400 -1.039 0.000 0.831 169 E CB 0.846 30.297 29.700 -0.416 0.000 1.272 169 E HN 0.750 nan 8.360 nan 0.000 0.443 170 D N 0.836 120.785 120.400 -0.752 0.000 2.423 170 D HA 0.200 4.840 4.640 -0.001 0.000 0.238 170 D C -0.085 176.092 176.300 -0.206 0.000 1.142 170 D CA -0.088 53.755 54.000 -0.261 0.000 0.884 170 D CB 0.971 41.761 40.800 -0.016 0.000 1.199 170 D HN 0.591 nan 8.370 nan 0.000 0.438 171 A N 1.238 123.998 122.820 -0.099 0.000 2.454 171 A HA 0.503 4.823 4.320 -0.001 0.000 0.260 171 A C -0.040 177.477 177.584 -0.112 0.000 1.106 171 A CA -0.052 51.962 52.037 -0.037 0.000 0.780 171 A CB -0.039 19.005 19.000 0.073 0.000 1.044 171 A HN 0.816 nan 8.150 nan 0.000 0.498 172 A N 4.312 127.053 122.820 -0.131 0.000 2.408 172 A HA 0.781 5.101 4.320 -0.001 0.000 0.295 172 A C -0.594 176.925 177.584 -0.108 0.000 1.040 172 A CA -0.549 51.243 52.037 -0.409 0.000 0.707 172 A CB 0.947 19.666 19.000 -0.469 0.000 1.235 172 A HN 1.400 nan 8.150 nan 0.000 0.418 173 W N 1.038 122.318 121.300 -0.032 0.000 3.038 173 W HA 0.798 5.458 4.660 -0.001 0.000 0.347 173 W C -2.330 174.306 176.519 0.195 0.000 1.219 173 W CA -1.116 56.274 57.345 0.075 0.000 1.142 173 W CB 1.161 30.626 29.460 0.008 0.000 1.484 173 W HN 0.545 nan 8.180 nan 0.000 0.586 174 L N 2.384 123.922 121.223 0.524 0.000 2.470 174 L HA 0.176 4.516 4.340 -0.001 0.000 0.268 174 L C -0.326 176.751 176.870 0.346 0.000 0.964 174 L CA -0.713 54.343 54.840 0.360 0.000 0.839 174 L CB 2.178 44.322 42.059 0.142 0.000 1.276 174 L HN 0.463 nan 8.230 nan 0.000 0.403 175 D N 2.504 123.104 120.400 0.333 0.000 2.371 175 D HA 0.199 4.839 4.640 -0.001 0.000 0.242 175 D C -2.047 174.280 176.300 0.044 0.000 1.218 175 D CA -1.523 52.575 54.000 0.163 0.000 0.945 175 D CB 0.482 41.368 40.800 0.144 0.000 1.137 175 D HN 0.135 nan 8.370 nan 0.000 0.464 176 P HA -0.195 nan 4.420 nan 0.000 0.216 176 P C 0.912 178.124 177.300 -0.146 0.000 1.154 176 P CA 1.892 64.955 63.100 -0.062 0.000 0.865 176 P CB 0.097 31.763 31.700 -0.056 0.000 0.789 177 K N -0.367 119.920 120.400 -0.189 0.000 2.025 177 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 177 K C 2.127 178.412 176.600 -0.525 0.000 1.049 177 K CA 1.307 57.320 56.287 -0.457 0.000 0.933 177 K CB -0.389 31.922 32.500 -0.316 0.000 0.714 177 K HN 0.220 nan 8.250 nan 0.000 0.438 178 E N 0.801 120.896 120.200 -0.175 0.000 2.070 178 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 178 E C 2.100 178.659 176.600 -0.069 0.000 1.004 178 E CA 1.300 57.672 56.400 -0.047 0.000 0.805 178 E CB -0.200 29.518 29.700 0.030 0.000 0.744 178 E HN 0.346 nan 8.360 nan 0.000 0.451 179 A N 0.923 123.695 122.820 -0.080 0.000 1.877 179 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 179 A C 2.413 179.941 177.584 -0.094 0.000 1.186 179 A CA 1.963 53.958 52.037 -0.070 0.000 0.620 179 A CB -0.926 18.045 19.000 -0.049 0.000 0.822 179 A HN 0.189 nan 8.150 nan 0.000 0.443 180 T N -0.826 113.632 114.554 -0.160 0.000 2.684 180 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 180 T C 1.779 176.534 174.700 0.092 0.000 1.036 180 T CA 1.850 63.881 62.100 -0.116 0.000 1.148 180 T CB -0.455 68.304 68.868 -0.182 0.000 0.863 180 T HN 0.535 nan 8.240 nan 0.000 0.436 181 Y N 0.715 121.087 120.300 0.121 0.000 2.200 181 Y HA 0.122 4.672 4.550 -0.000 0.000 0.290 181 Y C 2.156 178.129 175.900 0.122 0.000 1.137 181 Y CA -0.461 57.742 58.100 0.171 0.000 1.163 181 Y CB -1.194 37.316 38.460 0.084 0.000 0.988 181 Y HN 0.108 nan 8.280 nan 0.000 0.518 182 L N 0.429 121.755 121.223 0.171 0.000 2.141 182 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 182 L C 2.273 179.160 176.870 0.028 0.000 1.094 182 L CA 1.426 56.304 54.840 0.064 0.000 0.763 182 L CB -0.427 41.616 42.059 -0.027 0.000 0.908 182 L HN 0.025 nan 8.230 nan 0.000 0.437 183 R N -1.657 118.826 120.500 -0.028 0.000 2.081 183 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 183 R C 2.140 178.369 176.300 -0.117 0.000 1.131 183 R CA 2.251 58.265 56.100 -0.143 0.000 0.960 183 R CB -0.669 29.453 30.300 -0.296 0.000 0.856 183 R HN 0.449 nan 8.270 nan 0.000 0.436 184 W N 0.726 122.051 121.300 0.040 0.000 2.358 184 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 184 W C 2.049 178.582 176.519 0.023 0.000 1.208 184 W CA 0.048 57.416 57.345 0.038 0.000 1.274 184 W CB -0.106 29.389 29.460 0.059 0.000 1.138 184 W HN 0.006 nan 8.180 nan 0.000 0.515 185 I N 0.455 121.173 120.570 0.247 0.000 2.264 185 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 185 I C 2.416 178.586 176.117 0.089 0.000 1.111 185 I CA 1.725 63.108 61.300 0.137 0.000 1.382 185 I CB -1.837 36.214 38.000 0.085 0.000 1.060 185 I HN -0.017 nan 8.210 nan 0.000 0.418 186 A N 0.390 123.244 122.820 0.056 0.000 2.172 186 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 186 A C 1.737 179.338 177.584 0.029 0.000 1.154 186 A CA 1.279 53.328 52.037 0.019 0.000 0.701 186 A CB -0.548 18.440 19.000 -0.021 0.000 0.789 186 A HN 0.358 nan 8.150 nan 0.000 0.465 187 V N -4.639 115.316 119.914 0.069 0.000 3.043 187 V HA 0.611 4.730 4.120 -0.001 0.000 0.357 187 V C 0.989 177.152 176.094 0.115 0.000 1.372 187 V CA 0.256 62.605 62.300 0.081 0.000 1.214 187 V CB -0.836 31.036 31.823 0.081 0.000 1.224 187 V HN 1.256 nan 8.190 nan 0.000 0.507 188 G N 0.463 109.322 108.800 0.098 0.000 2.143 188 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.249 188 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.249 188 G C 0.192 175.145 174.900 0.089 0.000 0.981 188 G CA 0.288 45.438 45.100 0.083 0.000 0.665 188 G HN 0.546 nan 8.290 nan 0.000 0.528 189 K N 1.399 121.877 120.400 0.130 0.000 2.202 189 K HA 0.532 4.852 4.320 -0.001 0.000 0.264 189 K C 1.203 177.836 176.600 0.055 0.000 1.010 189 K CA 0.417 56.755 56.287 0.085 0.000 0.940 189 K CB 0.820 33.377 32.500 0.094 0.000 0.983 189 K HN 0.537 nan 8.250 nan 0.000 0.475 193 E N 1.401 121.560 120.200 -0.069 0.000 2.150 193 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 193 E C 1.978 178.425 176.600 -0.254 0.000 0.985 193 E CA 1.034 57.348 56.400 -0.143 0.000 0.814 193 E CB 0.124 29.747 29.700 -0.128 0.000 0.752 193 E HN 0.285 nan 8.360 nan 0.000 0.466 194 I N 1.091 121.519 120.570 -0.236 0.000 2.286 194 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 194 I C 2.592 178.544 176.117 -0.275 0.000 1.104 194 I CA 0.698 61.795 61.300 -0.338 0.000 1.397 194 I CB -0.325 37.557 38.000 -0.196 0.000 1.072 194 I HN 0.065 nan 8.210 nan 0.000 0.417 195 A N 0.871 123.573 122.820 -0.198 0.000 1.883 195 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 195 A C 1.983 179.500 177.584 -0.112 0.000 1.186 195 A CA 2.232 54.180 52.037 -0.148 0.000 0.624 195 A CB -0.668 18.299 19.000 -0.056 0.000 0.822 195 A HN 0.343 nan 8.150 nan 0.000 0.444 196 D N -0.639 119.691 120.400 -0.116 0.000 2.084 196 D HA -0.129 4.511 4.640 -0.001 0.000 0.194 196 D C 2.050 178.273 176.300 -0.127 0.000 0.990 196 D CA 1.551 55.489 54.000 -0.104 0.000 0.826 196 D CB -0.815 39.922 40.800 -0.104 0.000 0.971 196 D HN 0.183 nan 8.370 nan 0.000 0.453 197 V N 1.307 121.087 119.914 -0.223 0.000 2.392 197 V HA -0.182 3.938 4.120 -0.001 0.000 0.249 197 V C 1.633 177.658 176.094 -0.115 0.000 1.059 197 V CA 1.781 63.928 62.300 -0.256 0.000 1.051 197 V CB -0.116 31.341 31.823 -0.608 0.000 0.658 197 V HN 0.092 nan 8.190 nan 0.000 0.455 198 E N -0.157 120.000 120.200 -0.071 0.000 2.479 198 E HA 0.185 4.534 4.350 -0.001 0.000 0.193 198 E C 1.504 178.137 176.600 0.055 0.000 1.049 198 E CA 0.713 57.157 56.400 0.074 0.000 0.870 198 E CB -0.038 29.794 29.700 0.220 0.000 0.944 198 E HN 0.754 nan 8.360 nan 0.000 0.492 199 G N 1.638 110.440 108.800 0.003 0.000 2.246 199 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.273 199 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.273 199 G C 0.441 175.352 174.900 0.018 0.000 1.055 199 G CA 0.634 45.739 45.100 0.007 0.000 0.851 199 G HN 0.259 nan 8.290 nan 0.000 0.500 200 V N -4.842 115.075 119.914 0.005 0.000 3.145 200 V HA 0.865 4.984 4.120 -0.001 0.000 0.311 200 V C 0.399 176.483 176.094 -0.017 0.000 1.238 200 V CA -1.793 60.512 62.300 0.008 0.000 1.066 200 V CB 1.437 33.279 31.823 0.032 0.000 1.144 200 V HN 0.242 nan 8.190 nan 0.000 0.465 201 K N -0.053 120.340 120.400 -0.012 0.000 2.218 201 K HA 0.261 4.581 4.320 -0.001 0.000 0.276 201 K C 0.467 177.057 176.600 -0.017 0.000 1.022 201 K CA -0.104 56.186 56.287 0.005 0.000 0.946 201 K CB 0.990 33.501 32.500 0.018 0.000 1.000 201 K HN 0.810 nan 8.250 nan 0.000 0.468 202 Y N 3.533 123.781 120.300 -0.088 0.000 2.114 202 Y HA -0.355 4.194 4.550 -0.000 0.000 0.282 202 Y C 1.346 177.188 175.900 -0.097 0.000 1.165 202 Y CA 1.990 60.028 58.100 -0.103 0.000 1.148 202 Y CB -0.093 38.322 38.460 -0.075 0.000 0.972 202 Y HN 0.633 nan 8.280 nan 0.000 0.504 203 N N -0.156 118.500 118.700 -0.074 0.000 2.364 203 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 203 N C 1.892 177.302 175.510 -0.166 0.000 1.022 203 N CA 1.293 54.252 53.050 -0.152 0.000 0.883 203 N CB -0.314 38.183 38.487 0.017 0.000 0.965 203 N HN 0.383 nan 8.380 nan 0.000 0.438 204 S N -0.169 115.448 115.700 -0.138 0.000 2.357 204 S HA -0.005 4.465 4.470 -0.001 0.000 0.221 204 S C 2.167 176.663 174.600 -0.174 0.000 1.031 204 S CA 0.536 58.683 58.200 -0.088 0.000 0.982 204 S CB -0.054 63.129 63.200 -0.028 0.000 0.853 204 S HN 0.075 nan 8.310 nan 0.000 0.458 205 V N 2.028 121.695 119.914 -0.412 0.000 2.358 205 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 205 V C 2.463 178.346 176.094 -0.353 0.000 1.047 205 V CA 1.847 63.780 62.300 -0.611 0.000 1.035 205 V CB -0.629 30.765 31.823 -0.713 0.000 0.658 205 V HN 0.371 nan 8.190 nan 0.000 0.452 206 R N 0.099 120.330 120.500 -0.449 0.000 2.083 206 R HA -0.147 4.193 4.340 -0.001 0.000 0.237 206 R C 2.120 178.314 176.300 -0.177 0.000 1.137 206 R CA 1.966 57.837 56.100 -0.381 0.000 0.951 206 R CB -0.316 29.633 30.300 -0.585 0.000 0.851 206 R HN 0.396 nan 8.270 nan 0.000 0.434 207 V N 1.260 121.097 119.914 -0.129 0.000 2.591 207 V HA -0.140 3.979 4.120 -0.001 0.000 0.249 207 V C 2.219 178.316 176.094 0.005 0.000 1.053 207 V CA 1.376 63.649 62.300 -0.045 0.000 1.068 207 V CB -0.335 31.475 31.823 -0.022 0.000 0.689 207 V HN 0.232 nan 8.190 nan 0.000 0.462 208 K N 0.383 120.807 120.400 0.041 0.000 2.025 208 K HA -0.004 4.316 4.320 -0.001 0.000 0.207 208 K C 2.075 178.726 176.600 0.086 0.000 1.049 208 K CA 1.344 57.701 56.287 0.117 0.000 0.933 208 K CB -0.603 32.068 32.500 0.284 0.000 0.714 208 K HN 0.377 nan 8.250 nan 0.000 0.438 209 L N 1.034 122.294 121.223 0.062 0.000 2.109 209 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 209 L C 2.625 179.484 176.870 -0.017 0.000 1.086 209 L CA 1.073 55.925 54.840 0.019 0.000 0.760 209 L CB -0.392 41.671 42.059 0.006 0.000 0.910 209 L HN 0.219 nan 8.230 nan 0.000 0.437 210 R N -0.261 120.227 120.500 -0.020 0.000 2.115 210 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 210 R C 1.729 178.027 176.300 -0.002 0.000 1.111 210 R CA 0.997 57.087 56.100 -0.017 0.000 0.976 210 R CB -0.348 29.940 30.300 -0.020 0.000 0.870 210 R HN 0.261 nan 8.270 nan 0.000 0.445 211 E N 1.450 121.656 120.200 0.010 0.000 2.106 211 E HA 0.030 4.380 4.350 -0.001 0.000 0.192 211 E C 1.056 177.668 176.600 0.021 0.000 0.984 211 E CA 0.961 57.375 56.400 0.023 0.000 0.806 211 E CB -0.174 29.551 29.700 0.041 0.000 0.750 211 E HN 0.477 nan 8.360 nan 0.000 0.458 215 R N 0.014 120.535 120.500 0.035 0.000 2.092 215 R HA 0.034 4.374 4.340 -0.001 0.000 0.231 215 R C 1.352 177.625 176.300 -0.045 0.000 1.119 215 R CA 1.802 57.881 56.100 -0.036 0.000 0.970 215 R CB -0.115 30.111 30.300 -0.123 0.000 0.864 215 R HN 0.101 nan 8.270 nan 0.000 0.440 216 F N 0.684 120.559 119.950 -0.125 0.000 2.710 216 F HA 0.059 4.585 4.527 -0.001 0.000 0.298 216 F C 0.394 176.210 175.800 0.028 0.000 1.137 216 F CA 0.648 58.635 58.000 -0.021 0.000 1.444 216 F CB -0.005 38.923 39.000 -0.119 0.000 1.111 216 F HN 0.088 nan 8.300 nan 0.000 0.580 217 D N 0.691 121.160 120.400 0.117 0.000 2.705 217 D HA -0.155 4.484 4.640 -0.001 0.000 0.240 217 D C -0.654 175.689 176.300 0.072 0.000 1.137 217 D CA 0.719 54.756 54.000 0.061 0.000 0.677 217 D CB -0.939 39.867 40.800 0.010 0.000 1.049 217 D HN 0.147 nan 8.370 nan 0.000 0.427 218 V N -1.841 118.088 119.914 0.025 0.000 2.864 218 V HA 0.769 4.888 4.120 -0.001 0.000 0.314 218 V C 1.204 177.335 176.094 0.062 0.000 1.073 218 V CA -0.803 61.481 62.300 -0.026 0.000 0.956 218 V CB 2.200 33.817 31.823 -0.344 0.000 1.023 218 V HN -0.009 nan 8.190 nan 0.000 0.435 219 R N 1.536 122.121 120.500 0.142 0.000 2.223 219 R HA 0.270 4.609 4.340 -0.001 0.000 0.198 219 R C 0.843 177.193 176.300 0.083 0.000 0.984 219 R CA 1.020 57.183 56.100 0.104 0.000 1.018 219 R CB -0.049 30.320 30.300 0.114 0.000 0.945 219 R HN 0.961 nan 8.270 nan 0.000 0.479 220 S N -0.616 115.147 115.700 0.105 0.000 2.599 220 S HA 0.428 4.898 4.470 -0.001 0.000 0.287 220 S C 0.623 175.256 174.600 0.055 0.000 1.105 220 S CA -0.922 57.322 58.200 0.073 0.000 0.899 220 S CB 2.793 66.039 63.200 0.077 0.000 1.100 220 S HN -0.247 nan 8.310 nan 0.000 0.482 221 K N 0.966 121.383 120.400 0.028 0.000 2.147 221 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 221 K C 2.219 178.829 176.600 0.015 0.000 1.049 221 K CA 1.502 57.791 56.287 0.003 0.000 0.936 221 K CB -1.043 31.461 32.500 0.007 0.000 0.722 221 K HN 0.776 nan 8.250 nan 0.000 0.446 222 A N 0.539 123.384 122.820 0.042 0.000 1.933 222 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 222 A C 2.084 179.720 177.584 0.087 0.000 1.175 222 A CA 1.637 53.701 52.037 0.046 0.000 0.628 222 A CB -0.718 18.305 19.000 0.039 0.000 0.814 222 A HN 0.487 nan 8.150 nan 0.000 0.444 223 H N -1.426 117.637 119.070 -0.013 0.000 2.363 223 H HA -0.057 4.499 4.556 -0.001 0.000 0.301 223 H C 2.003 177.297 175.328 -0.058 0.000 1.074 223 H CA 1.190 57.234 56.048 -0.006 0.000 1.354 223 H CB 0.037 29.815 29.762 0.027 0.000 1.397 223 H HN 0.374 nan 8.280 nan 0.000 0.516 224 L N 0.657 121.853 121.223 -0.045 0.000 2.083 224 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 224 L C 2.187 178.918 176.870 -0.232 0.000 1.083 224 L CA 1.849 56.525 54.840 -0.274 0.000 0.752 224 L CB -0.800 41.077 42.059 -0.303 0.000 0.899 224 L HN 0.217 nan 8.230 nan 0.000 0.433 225 T N -0.092 114.399 114.554 -0.106 0.000 2.746 225 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 225 T C 1.920 176.590 174.700 -0.049 0.000 1.039 225 T CA 1.337 63.390 62.100 -0.078 0.000 1.142 225 T CB -0.526 68.324 68.868 -0.031 0.000 0.866 225 T HN 0.530 nan 8.240 nan 0.000 0.444 226 A N 1.190 124.014 122.820 0.006 0.000 1.877 226 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 226 A C 2.325 179.922 177.584 0.022 0.000 1.186 226 A CA 1.203 53.261 52.037 0.035 0.000 0.620 226 A CB -0.887 18.166 19.000 0.088 0.000 0.822 226 A HN 0.453 nan 8.150 nan 0.000 0.443 227 L N -0.846 120.388 121.223 0.017 0.000 2.046 227 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 227 L C 3.121 179.977 176.870 -0.024 0.000 1.077 227 L CA 1.011 55.840 54.840 -0.018 0.000 0.747 227 L CB -0.509 41.518 42.059 -0.053 0.000 0.896 227 L HN 0.457 nan 8.230 nan 0.000 0.432 228 A N 0.248 123.005 122.820 -0.106 0.000 1.902 228 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 228 A C 2.178 179.738 177.584 -0.041 0.000 1.181 228 A CA 1.629 53.609 52.037 -0.094 0.000 0.623 228 A CB -0.623 18.259 19.000 -0.196 0.000 0.818 228 A HN 0.377 nan 8.150 nan 0.000 0.443 229 I N -1.372 119.172 120.570 -0.043 0.000 2.286 229 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 229 I C 2.636 178.741 176.117 -0.020 0.000 1.104 229 I CA 0.730 62.012 61.300 -0.031 0.000 1.397 229 I CB -0.345 37.638 38.000 -0.029 0.000 1.072 229 I HN 0.174 nan 8.210 nan 0.000 0.417 230 R N 0.961 121.454 120.500 -0.013 0.000 2.117 230 R HA -0.106 4.233 4.340 -0.001 0.000 0.243 230 R C 1.902 178.194 176.300 -0.013 0.000 1.143 230 R CA 1.130 57.224 56.100 -0.009 0.000 0.968 230 R CB -0.572 29.729 30.300 0.001 0.000 0.863 230 R HN 0.276 nan 8.270 nan 0.000 0.444 231 R N 1.085 121.579 120.500 -0.010 0.000 2.320 231 R HA 0.072 4.411 4.340 -0.001 0.000 0.211 231 R C 0.170 176.469 176.300 -0.003 0.000 0.931 231 R CA -0.135 55.961 56.100 -0.008 0.000 1.071 231 R CB 0.015 30.319 30.300 0.007 0.000 1.025 231 R HN 0.065 nan 8.270 nan 0.000 0.495 232 K N 0.250 120.645 120.400 -0.009 0.000 3.129 232 K HA -0.164 4.155 4.320 -0.001 0.000 0.273 232 K C 0.686 177.284 176.600 -0.003 0.000 1.123 232 K CA 0.507 56.787 56.287 -0.012 0.000 0.800 232 K CB -2.040 30.452 32.500 -0.014 0.000 1.238 232 K HN 0.278 nan 8.250 nan 0.000 0.492 233 L N -0.711 120.515 121.223 0.006 0.000 2.446 233 L HA 0.205 4.544 4.340 -0.001 0.000 0.219 233 L C 1.399 178.263 176.870 -0.011 0.000 1.116 233 L CA 0.554 55.406 54.840 0.020 0.000 0.844 233 L CB 0.006 42.099 42.059 0.056 0.000 0.970 233 L HN 0.150 nan 8.230 nan 0.000 0.457 234 I N 0.000 120.551 120.570 -0.032 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 234 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 234 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494