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 1yzh_1_A DATA FIRST_RESID 8 DATA SEQUENCE GATELLEANP QYVVLNPLEA KAKWRDLFGN DNPIHVEVGS GKGAFVSGXA DATA SEQUENCE KQNPDINYIG IDIQKSVLSY ALDKVLEVGV PNIKLLWVDG SDLTDYFEDG DATA SEQUENCE EIDRLYLNFS DPWPKKRHEK RRLTYKTFLD TFKRILPENG EIHFKTDNRG DATA SEQUENCE LFEYSLVSFS QYGXKLNGVW LDLHASDFEG NVXTEYEQKF SNKGQVIYRV DATA SEQUENCE EAEF 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 8 G C 0.000 174.850 174.900 -0.083 0.000 0.946 8 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 9 A N 0.609 123.373 122.820 -0.094 0.000 1.858 9 A HA 0.047 4.370 4.320 0.005 0.000 0.216 9 A C 2.516 180.029 177.584 -0.118 0.000 1.190 9 A CA 2.779 54.748 52.037 -0.114 0.000 0.617 9 A CB -0.738 18.199 19.000 -0.105 0.000 0.827 9 A HN 0.607 nan 8.150 nan 0.000 0.443 10 T N 0.383 114.856 114.554 -0.135 0.000 2.759 10 T HA -0.166 4.188 4.350 0.005 0.000 0.269 10 T C 1.696 176.336 174.700 -0.100 0.000 1.042 10 T CA 1.692 63.699 62.100 -0.155 0.000 1.140 10 T CB -0.336 68.430 68.868 -0.170 0.000 0.864 10 T HN 0.659 nan 8.240 nan 0.000 0.455 11 E N 0.695 120.848 120.200 -0.078 0.000 2.031 11 E HA -0.079 4.274 4.350 0.005 0.000 0.193 11 E C 2.233 178.806 176.600 -0.045 0.000 0.994 11 E CA 0.833 57.200 56.400 -0.055 0.000 0.800 11 E CB -0.364 29.308 29.700 -0.047 0.000 0.752 11 E HN 0.249 nan 8.360 nan 0.000 0.447 12 L N 0.954 122.146 121.223 -0.052 0.000 2.079 12 L HA -0.208 4.135 4.340 0.005 0.000 0.210 12 L C 2.148 179.007 176.870 -0.019 0.000 1.081 12 L CA 1.207 56.023 54.840 -0.040 0.000 0.752 12 L CB -0.193 41.828 42.059 -0.063 0.000 0.896 12 L HN 0.087 nan 8.230 nan 0.000 0.433 13 L N -0.614 120.592 121.223 -0.028 0.000 2.027 13 L HA -0.179 4.165 4.340 0.005 0.000 0.206 13 L C 2.492 179.369 176.870 0.013 0.000 1.074 13 L CA 1.650 56.490 54.840 -0.000 0.000 0.745 13 L CB -1.067 40.976 42.059 -0.027 0.000 0.898 13 L HN 0.347 nan 8.230 nan 0.000 0.433 14 E N -0.823 119.371 120.200 -0.011 0.000 2.153 14 E HA -0.146 4.207 4.350 0.005 0.000 0.194 14 E C 2.038 178.638 176.600 0.001 0.000 0.988 14 E CA 0.969 57.366 56.400 -0.005 0.000 0.811 14 E CB -0.143 29.545 29.700 -0.021 0.000 0.746 14 E HN 0.467 nan 8.360 nan 0.000 0.466 15 A N 0.938 123.758 122.820 0.000 0.000 2.206 15 A HA -0.030 4.293 4.320 0.005 0.000 0.211 15 A C 0.864 178.459 177.584 0.018 0.000 1.158 15 A CA 0.442 52.481 52.037 0.004 0.000 0.761 15 A CB 0.146 19.146 19.000 -0.000 0.000 0.801 15 A HN 0.076 nan 8.150 nan 0.000 0.473 16 N N 0.039 118.760 118.700 0.035 0.000 2.696 16 N HA 0.157 4.900 4.740 0.005 0.000 0.308 16 N C -2.424 173.124 175.510 0.063 0.000 1.915 16 N CA -0.886 52.203 53.050 0.066 0.000 0.906 16 N CB 1.096 39.654 38.487 0.118 0.000 1.284 16 N HN 0.251 nan 8.380 nan 0.000 0.488 17 P HA -0.104 nan 4.420 nan 0.000 0.236 17 P C 1.488 178.763 177.300 -0.043 0.000 1.177 17 P CA 0.773 63.872 63.100 -0.001 0.000 0.773 17 P CB 0.385 32.073 31.700 -0.020 0.000 0.878 18 Q N -0.776 118.969 119.800 -0.092 0.000 2.291 18 Q HA -0.172 4.171 4.340 0.005 0.000 0.206 18 Q C 0.886 176.696 176.000 -0.317 0.000 0.976 18 Q CA 1.697 57.362 55.803 -0.229 0.000 0.875 18 Q CB -0.894 27.657 28.738 -0.311 0.000 0.927 18 Q HN 0.263 nan 8.270 nan 0.000 0.450 19 Y N 0.003 120.317 120.300 0.023 0.000 2.609 19 Y HA 0.271 4.826 4.550 0.008 0.000 0.281 19 Y C 0.942 176.888 175.900 0.077 0.000 1.132 19 Y CA 0.021 58.153 58.100 0.053 0.000 1.264 19 Y CB 0.743 39.243 38.460 0.067 0.000 1.325 19 Y HN 0.014 nan 8.280 nan 0.000 0.514 20 V N 1.599 121.648 119.914 0.226 0.000 2.435 20 V HA 0.664 4.787 4.120 0.005 0.000 0.290 20 V C -0.787 175.396 176.094 0.148 0.000 1.030 20 V CA -0.778 61.641 62.300 0.198 0.000 0.881 20 V CB 1.380 33.314 31.823 0.185 0.000 0.983 20 V HN -0.129 nan 8.190 nan 0.000 0.445 21 V N 7.677 127.709 119.914 0.196 0.000 2.435 21 V HA 0.428 4.551 4.120 0.005 0.000 0.290 21 V C 0.411 176.653 176.094 0.247 0.000 1.030 21 V CA -0.329 62.064 62.300 0.155 0.000 0.881 21 V CB 1.366 33.267 31.823 0.131 0.000 0.983 21 V HN 0.856 nan 8.190 nan 0.000 0.445 22 L N 3.728 125.082 121.223 0.218 0.000 2.685 22 L HA 0.332 4.675 4.340 0.005 0.000 0.235 22 L C 0.626 177.713 176.870 0.362 0.000 1.070 22 L CA 0.649 55.691 54.840 0.337 0.000 0.888 22 L CB -0.245 41.951 42.059 0.228 0.000 1.203 22 L HN 0.928 nan 8.230 nan 0.000 0.499 23 N N -1.448 117.374 118.700 0.203 0.000 2.258 23 N HA 0.359 5.102 4.740 0.005 0.000 0.299 23 N C -2.352 173.161 175.510 0.005 0.000 1.047 23 N CA -1.458 51.669 53.050 0.128 0.000 0.814 23 N CB 2.225 40.753 38.487 0.068 0.000 1.413 23 N HN -0.278 nan 8.380 nan 0.000 0.478 24 P HA -0.126 nan 4.420 nan 0.000 0.222 24 P C 1.125 178.269 177.300 -0.260 0.000 1.147 24 P CA 0.613 63.470 63.100 -0.405 0.000 0.790 24 P CB 0.192 31.328 31.700 -0.940 0.000 0.780 25 L N 0.746 121.860 121.223 -0.183 0.000 2.131 25 L HA -0.120 4.223 4.340 0.005 0.000 0.210 25 L C 2.325 179.105 176.870 -0.149 0.000 1.092 25 L CA 2.005 56.760 54.840 -0.142 0.000 0.759 25 L CB -2.057 39.943 42.059 -0.098 0.000 0.903 25 L HN 0.230 nan 8.230 nan 0.000 0.435 26 E N -0.668 119.434 120.200 -0.164 0.000 2.478 26 E HA 0.106 4.459 4.350 0.005 0.000 0.194 26 E C 1.741 178.130 176.600 -0.353 0.000 1.045 26 E CA 0.776 57.053 56.400 -0.205 0.000 0.868 26 E CB 0.186 29.785 29.700 -0.168 0.000 0.885 26 E HN 0.274 nan 8.360 nan 0.000 0.505 27 A N 1.337 123.917 122.820 -0.400 0.000 1.983 27 A HA 0.157 4.480 4.320 0.005 0.000 0.207 27 A C 1.019 178.267 177.584 -0.560 0.000 1.412 27 A CA 0.030 51.618 52.037 -0.749 0.000 0.750 27 A CB -0.153 18.548 19.000 -0.498 0.000 1.047 27 A HN 0.113 nan 8.150 nan 0.000 0.504 28 K N 0.374 120.645 120.400 -0.215 0.000 2.491 28 K HA 0.241 4.564 4.320 0.005 0.000 0.279 28 K C 0.760 177.357 176.600 -0.004 0.000 1.026 28 K CA 0.680 56.953 56.287 -0.025 0.000 1.070 28 K CB -0.006 32.468 32.500 -0.043 0.000 0.887 28 K HN 1.251 nan 8.250 nan 0.000 0.481 29 A N 3.918 126.816 122.820 0.131 0.000 3.413 29 A HA -0.245 4.078 4.320 0.005 0.000 0.268 29 A C 0.691 178.317 177.584 0.070 0.000 1.128 29 A CA 2.031 54.138 52.037 0.116 0.000 1.062 29 A CB -1.464 17.573 19.000 0.061 0.000 1.121 29 A HN 0.903 nan 8.150 nan 0.000 0.895 30 K N -2.273 118.108 120.400 -0.031 0.000 2.402 30 K HA 0.181 4.504 4.320 0.005 0.000 0.204 30 K C 1.043 177.598 176.600 -0.075 0.000 1.056 30 K CA 0.197 56.422 56.287 -0.103 0.000 1.069 30 K CB 0.070 32.432 32.500 -0.228 0.000 0.888 30 K HN 0.653 nan 8.250 nan 0.000 0.546 31 W N 1.828 123.205 121.300 0.129 0.000 2.358 31 W HA -0.057 4.606 4.660 0.004 0.000 0.303 31 W C 2.123 178.814 176.519 0.286 0.000 1.208 31 W CA 0.824 58.299 57.345 0.216 0.000 1.274 31 W CB -0.036 29.637 29.460 0.355 0.000 1.138 31 W HN 0.013 nan 8.180 nan 0.000 0.515 32 R N 0.190 120.953 120.500 0.438 0.000 2.081 32 R HA -0.161 4.182 4.340 0.005 0.000 0.235 32 R C 1.687 178.129 176.300 0.235 0.000 1.131 32 R CA 1.767 58.063 56.100 0.328 0.000 0.960 32 R CB -0.666 29.762 30.300 0.214 0.000 0.856 32 R HN 0.124 nan 8.270 nan 0.000 0.436 33 D N 0.782 121.268 120.400 0.143 0.000 2.123 33 D HA -0.179 4.464 4.640 0.005 0.000 0.196 33 D C 1.971 178.299 176.300 0.047 0.000 0.992 33 D CA 1.129 55.171 54.000 0.070 0.000 0.833 33 D CB -0.210 40.599 40.800 0.014 0.000 0.954 33 D HN 0.207 nan 8.370 nan 0.000 0.455 34 L N -0.545 120.685 121.223 0.013 0.000 2.046 34 L HA -0.155 4.188 4.340 0.005 0.000 0.208 34 L C 2.347 179.169 176.870 -0.081 0.000 1.077 34 L CA 0.917 55.694 54.840 -0.104 0.000 0.747 34 L CB -0.327 41.573 42.059 -0.264 0.000 0.896 34 L HN -0.035 nan 8.230 nan 0.000 0.432 35 F N -0.325 119.710 119.950 0.142 0.000 2.367 35 F HA 0.081 4.609 4.527 0.002 0.000 0.298 35 F C 1.910 177.756 175.800 0.077 0.000 1.094 35 F CA 0.992 59.069 58.000 0.128 0.000 1.409 35 F CB -0.357 38.737 39.000 0.157 0.000 1.064 35 F HN 0.196 nan 8.300 nan 0.000 0.528 36 G N 0.813 109.752 108.800 0.232 0.000 2.141 36 G HA2 -0.284 3.679 3.960 0.005 0.000 0.242 36 G HA3 -0.284 3.679 3.960 0.005 0.000 0.242 36 G C -0.284 174.690 174.900 0.124 0.000 0.982 36 G CA 0.267 45.448 45.100 0.136 0.000 0.662 36 G HN 0.655 nan 8.290 nan 0.000 0.527 37 N N -1.757 117.032 118.700 0.149 0.000 3.020 37 N HA 0.486 5.230 4.740 0.005 0.000 0.248 37 N C -0.690 174.872 175.510 0.087 0.000 1.480 37 N CA -0.607 52.499 53.050 0.094 0.000 0.874 37 N CB 0.369 38.896 38.487 0.067 0.000 1.433 37 N HN -0.181 nan 8.380 nan 0.000 0.530 38 D N -0.721 119.708 120.400 0.049 0.000 2.395 38 D HA 0.146 4.790 4.640 0.005 0.000 0.226 38 D C -0.462 175.837 176.300 -0.003 0.000 1.146 38 D CA -0.084 53.939 54.000 0.039 0.000 0.830 38 D CB -0.336 40.486 40.800 0.037 0.000 0.958 38 D HN 0.344 nan 8.370 nan 0.000 0.501 39 N N 2.066 120.742 118.700 -0.039 0.000 2.416 39 N HA 0.087 4.830 4.740 0.005 0.000 0.246 39 N C -2.337 173.085 175.510 -0.148 0.000 1.260 39 N CA -0.742 52.245 53.050 -0.105 0.000 0.897 39 N CB 0.026 38.423 38.487 -0.150 0.000 1.110 39 N HN -0.035 nan 8.380 nan 0.000 0.439 40 P HA 0.135 nan 4.420 nan 0.000 0.267 40 P C -0.326 176.805 177.300 -0.282 0.000 1.200 40 P CA 0.290 63.295 63.100 -0.158 0.000 0.772 40 P CB 0.524 32.142 31.700 -0.138 0.000 0.855 41 I N 3.007 123.492 120.570 -0.141 0.000 2.339 41 I HA 0.280 4.453 4.170 0.005 0.000 0.290 41 I C 0.408 176.513 176.117 -0.020 0.000 0.994 41 I CA -0.338 60.843 61.300 -0.199 0.000 1.191 41 I CB 0.638 38.575 38.000 -0.104 0.000 1.343 41 I HN 0.326 nan 8.210 nan 0.000 0.458 42 H N 5.116 123.975 119.070 -0.352 0.000 2.489 42 H HA 0.573 5.133 4.556 0.007 0.000 0.343 42 H C -0.990 174.323 175.328 -0.024 0.000 1.086 42 H CA -1.022 54.915 56.048 -0.186 0.000 1.198 42 H CB 2.596 32.286 29.762 -0.120 0.000 1.490 42 H HN 0.230 nan 8.280 nan 0.000 0.504 43 V N 3.018 122.987 119.914 0.092 0.000 2.555 43 V HA 0.143 4.266 4.120 0.005 0.000 0.302 43 V C -0.103 176.099 176.094 0.179 0.000 1.038 43 V CA -0.688 61.639 62.300 0.045 0.000 0.887 43 V CB 2.054 33.723 31.823 -0.256 0.000 0.991 43 V HN 0.765 nan 8.190 nan 0.000 0.434 44 E N 2.793 123.125 120.200 0.220 0.000 2.145 44 E HA 0.497 4.851 4.350 0.005 0.000 0.270 44 E C -1.270 175.390 176.600 0.099 0.000 0.906 44 E CA -0.486 56.035 56.400 0.202 0.000 0.761 44 E CB 2.131 31.999 29.700 0.280 0.000 1.116 44 E HN 0.571 nan 8.360 nan 0.000 0.408 45 V N 3.738 123.667 119.914 0.025 0.000 2.383 45 V HA 0.656 4.779 4.120 0.005 0.000 0.275 45 V C 0.227 176.351 176.094 0.050 0.000 1.036 45 V CA 0.796 63.113 62.300 0.029 0.000 0.889 45 V CB 0.357 32.181 31.823 0.001 0.000 0.985 45 V HN 0.899 nan 8.190 nan 0.000 0.459 46 G N 4.597 113.443 108.800 0.077 0.000 2.734 46 G HA2 -0.161 3.802 3.960 0.005 0.000 0.277 46 G HA3 -0.161 3.802 3.960 0.005 0.000 0.277 46 G C 0.382 175.339 174.900 0.095 0.000 1.099 46 G CA 0.311 45.462 45.100 0.085 0.000 1.218 46 G HN 2.073 nan 8.290 nan 0.000 0.554 47 S N -0.031 115.739 115.700 0.117 0.000 2.593 47 S HA 0.473 4.947 4.470 0.005 0.000 0.217 47 S C 2.255 176.930 174.600 0.125 0.000 0.966 47 S CA 0.945 59.225 58.200 0.134 0.000 0.914 47 S CB 0.317 63.615 63.200 0.163 0.000 0.776 47 S HN 2.556 nan 8.310 nan 0.000 0.523 48 G N 2.940 111.806 108.800 0.110 0.000 2.634 48 G HA2 -0.364 3.599 3.960 0.005 0.000 0.309 48 G HA3 -0.364 3.599 3.960 0.005 0.000 0.309 48 G C 0.288 175.248 174.900 0.101 0.000 1.265 48 G CA 0.571 45.725 45.100 0.091 0.000 0.998 48 G HN 0.487 nan 8.290 nan 0.000 0.551 49 K N 1.859 122.303 120.400 0.074 0.000 2.446 49 K HA 0.408 4.731 4.320 0.005 0.000 0.203 49 K C 1.601 178.250 176.600 0.082 0.000 1.027 49 K CA 0.761 57.098 56.287 0.084 0.000 1.166 49 K CB 0.074 32.585 32.500 0.019 0.000 0.869 49 K HN 1.818 nan 8.250 nan 0.000 0.504 50 G N 1.023 109.877 108.800 0.090 0.000 2.159 50 G HA2 -0.383 3.580 3.960 0.005 0.000 0.256 50 G HA3 -0.383 3.580 3.960 0.005 0.000 0.256 50 G C 0.997 175.925 174.900 0.047 0.000 0.977 50 G CA 0.399 45.544 45.100 0.075 0.000 0.652 50 G HN 0.407 nan 8.290 nan 0.000 0.531 51 A N -0.284 122.569 122.820 0.054 0.000 1.908 51 A HA 0.226 4.549 4.320 0.005 0.000 0.218 51 A C 1.971 179.572 177.584 0.027 0.000 1.181 51 A CA 2.182 54.235 52.037 0.027 0.000 0.627 51 A CB -0.446 18.572 19.000 0.030 0.000 0.818 51 A HN 1.190 nan 8.150 nan 0.000 0.445 52 F N 1.185 121.106 119.950 -0.049 0.000 2.051 52 F HA -0.187 4.344 4.527 0.006 0.000 0.296 52 F C 2.429 178.120 175.800 -0.183 0.000 1.122 52 F CA 2.410 60.355 58.000 -0.091 0.000 1.201 52 F CB -0.452 38.520 39.000 -0.046 0.000 0.978 52 F HN 0.120 nan 8.300 nan 0.000 0.472 53 V N -2.091 117.785 119.914 -0.064 0.000 2.392 53 V HA -0.235 3.888 4.120 0.005 0.000 0.249 53 V C 2.226 178.113 176.094 -0.345 0.000 1.059 53 V CA 2.111 64.265 62.300 -0.244 0.000 1.051 53 V CB -1.559 30.289 31.823 0.042 0.000 0.658 53 V HN 0.361 nan 8.190 nan 0.000 0.455 54 S N 0.969 116.547 115.700 -0.204 0.000 2.356 54 S HA 0.105 4.578 4.470 0.005 0.000 0.223 54 S C 1.460 175.913 174.600 -0.245 0.000 1.032 54 S CA 1.040 59.133 58.200 -0.179 0.000 1.005 54 S CB -0.850 62.286 63.200 -0.108 0.000 0.867 54 S HN 0.958 nan 8.310 nan 0.000 0.449 58 K N 0.575 120.892 120.400 -0.139 0.000 2.057 58 K HA -0.128 4.195 4.320 0.005 0.000 0.206 58 K C 2.080 178.633 176.600 -0.077 0.000 1.050 58 K CA 1.869 58.105 56.287 -0.085 0.000 0.935 58 K CB -0.128 32.316 32.500 -0.093 0.000 0.715 58 K HN 0.552 nan 8.250 nan 0.000 0.439 59 Q N 0.304 120.033 119.800 -0.119 0.000 2.167 59 Q HA -0.116 4.227 4.340 0.005 0.000 0.202 59 Q C -0.446 175.531 176.000 -0.039 0.000 0.970 59 Q CA 1.385 57.135 55.803 -0.088 0.000 0.855 59 Q CB 0.176 28.840 28.738 -0.123 0.000 0.911 59 Q HN 0.330 nan 8.270 nan 0.000 0.438 60 N N 0.921 119.616 118.700 -0.008 0.000 2.791 60 N HA 0.172 4.915 4.740 0.005 0.000 0.265 60 N C -2.373 173.179 175.510 0.070 0.000 1.580 60 N CA -1.130 51.952 53.050 0.053 0.000 0.809 60 N CB 1.738 40.307 38.487 0.136 0.000 1.178 60 N HN 0.128 nan 8.380 nan 0.000 0.499 61 P HA -0.125 nan 4.420 nan 0.000 0.221 61 P C -0.130 177.171 177.300 0.001 0.000 1.145 61 P CA 1.258 64.375 63.100 0.028 0.000 0.795 61 P CB 0.357 32.067 31.700 0.017 0.000 0.775 62 D N -0.801 119.582 120.400 -0.027 0.000 2.342 62 D HA 0.130 4.773 4.640 0.005 0.000 0.221 62 D C 0.498 176.707 176.300 -0.152 0.000 1.101 62 D CA 0.174 54.134 54.000 -0.067 0.000 0.837 62 D CB 0.667 41.438 40.800 -0.047 0.000 0.938 62 D HN 0.182 nan 8.370 nan 0.000 0.508 63 I N 0.972 121.420 120.570 -0.204 0.000 2.474 63 I HA 0.205 4.378 4.170 0.005 0.000 0.294 63 I C 0.105 175.899 176.117 -0.538 0.000 1.005 63 I CA -0.659 60.352 61.300 -0.481 0.000 1.113 63 I CB 1.613 39.183 38.000 -0.715 0.000 1.289 63 I HN -0.307 nan 8.210 nan 0.000 0.436 64 N N 5.424 123.697 118.700 -0.712 0.000 2.422 64 N HA 0.399 5.142 4.740 0.005 0.000 0.266 64 N C -1.385 173.661 175.510 -0.773 0.000 1.007 64 N CA -0.398 52.149 53.050 -0.838 0.000 0.941 64 N CB 1.008 38.587 38.487 -1.512 0.000 1.115 64 N HN 0.338 nan 8.380 nan 0.000 0.492 65 Y N 1.758 121.964 120.300 -0.156 0.000 2.387 65 Y HA 0.496 5.049 4.550 0.005 0.000 0.336 65 Y C 0.159 176.197 175.900 0.230 0.000 1.067 65 Y CA -0.749 57.374 58.100 0.039 0.000 1.114 65 Y CB 1.205 39.683 38.460 0.030 0.000 1.208 65 Y HN 0.251 nan 8.280 nan 0.000 0.458 66 I N 2.364 123.124 120.570 0.318 0.000 2.418 66 I HA 0.462 4.635 4.170 0.005 0.000 0.287 66 I C 0.265 176.529 176.117 0.245 0.000 1.008 66 I CA -0.764 60.704 61.300 0.280 0.000 1.104 66 I CB 1.837 39.889 38.000 0.086 0.000 1.264 66 I HN 0.782 nan 8.210 nan 0.000 0.438 67 G N 7.332 116.279 108.800 0.246 0.000 2.319 67 G HA2 0.694 4.657 3.960 0.005 0.000 0.308 67 G HA3 0.694 4.657 3.960 0.005 0.000 0.308 67 G C -0.593 174.423 174.900 0.194 0.000 1.117 67 G CA -0.352 44.874 45.100 0.210 0.000 0.903 67 G HN 0.495 nan 8.290 nan 0.000 0.436 68 I N 2.215 122.883 120.570 0.163 0.000 2.404 68 I HA 0.384 4.558 4.170 0.005 0.000 0.293 68 I C -0.719 175.474 176.117 0.127 0.000 0.992 68 I CA -0.623 60.760 61.300 0.138 0.000 1.149 68 I CB 2.133 40.198 38.000 0.108 0.000 1.315 68 I HN 0.313 nan 8.210 nan 0.000 0.446 69 D N 4.993 125.479 120.400 0.143 0.000 2.645 69 D HA 0.366 5.010 4.640 0.005 0.000 0.228 69 D C 0.625 177.018 176.300 0.156 0.000 1.148 69 D CA -0.498 53.597 54.000 0.158 0.000 0.860 69 D CB 2.791 43.712 40.800 0.201 0.000 1.548 69 D HN 0.569 nan 8.370 nan 0.000 0.460 70 I N -1.170 119.483 120.570 0.139 0.000 3.059 70 I HA 0.115 4.288 4.170 0.005 0.000 0.270 70 I C 0.287 176.648 176.117 0.407 0.000 1.238 70 I CA 0.377 61.750 61.300 0.121 0.000 1.478 70 I CB 0.100 38.158 38.000 0.097 0.000 1.097 70 I HN 0.050 nan 8.210 nan 0.000 0.455 71 Q N 1.869 121.899 119.800 0.383 0.000 2.325 71 Q HA 0.315 4.658 4.340 0.005 0.000 0.262 71 Q C 0.160 176.331 176.000 0.286 0.000 0.968 71 Q CA -0.454 55.558 55.803 0.348 0.000 0.877 71 Q CB 2.407 31.275 28.738 0.217 0.000 1.253 71 Q HN 0.211 nan 8.270 nan 0.000 0.448 72 K N 0.733 121.192 120.400 0.097 0.000 2.097 72 K HA -0.164 4.159 4.320 0.005 0.000 0.206 72 K C 2.060 178.656 176.600 -0.006 0.000 1.049 72 K CA 1.698 57.919 56.287 -0.111 0.000 0.933 72 K CB 0.099 32.354 32.500 -0.409 0.000 0.717 72 K HN 0.640 nan 8.250 nan 0.000 0.442 73 S N 1.148 116.873 115.700 0.043 0.000 2.351 73 S HA -0.173 4.300 4.470 0.005 0.000 0.220 73 S C 2.210 176.934 174.600 0.207 0.000 1.035 73 S CA 1.605 59.858 58.200 0.088 0.000 1.031 73 S CB -1.014 62.265 63.200 0.131 0.000 0.928 73 S HN 0.240 nan 8.310 nan 0.000 0.433 74 V N 0.854 120.918 119.914 0.249 0.000 2.548 74 V HA 0.054 4.177 4.120 0.005 0.000 0.249 74 V C 2.207 178.458 176.094 0.261 0.000 1.055 74 V CA 1.504 63.992 62.300 0.314 0.000 1.065 74 V CB -0.678 31.255 31.823 0.182 0.000 0.681 74 V HN 0.425 nan 8.190 nan 0.000 0.462 75 L N 1.781 123.120 121.223 0.193 0.000 2.131 75 L HA -0.081 4.262 4.340 0.005 0.000 0.210 75 L C 2.829 179.763 176.870 0.107 0.000 1.092 75 L CA 2.450 57.388 54.840 0.164 0.000 0.759 75 L CB -0.673 41.499 42.059 0.188 0.000 0.903 75 L HN 0.694 nan 8.230 nan 0.000 0.435 76 S N -2.034 113.693 115.700 0.044 0.000 2.399 76 S HA -0.235 4.238 4.470 0.005 0.000 0.231 76 S C 2.004 176.546 174.600 -0.096 0.000 1.022 76 S CA 1.188 59.349 58.200 -0.066 0.000 0.983 76 S CB -1.007 62.089 63.200 -0.173 0.000 0.803 76 S HN 0.497 nan 8.310 nan 0.000 0.480 77 Y N 2.280 122.591 120.300 0.018 0.000 2.200 77 Y HA 0.160 4.713 4.550 0.005 0.000 0.290 77 Y C 2.995 178.899 175.900 0.007 0.000 1.137 77 Y CA 0.523 58.629 58.100 0.010 0.000 1.163 77 Y CB -0.932 37.536 38.460 0.013 0.000 0.988 77 Y HN 0.369 nan 8.280 nan 0.000 0.518 78 A N -0.006 122.922 122.820 0.179 0.000 1.908 78 A HA -0.216 4.107 4.320 0.005 0.000 0.218 78 A C 2.181 179.784 177.584 0.031 0.000 1.181 78 A CA 1.761 53.857 52.037 0.099 0.000 0.627 78 A CB -1.116 17.949 19.000 0.110 0.000 0.818 78 A HN 0.423 nan 8.150 nan 0.000 0.445 79 L N 0.371 121.607 121.223 0.022 0.000 2.042 79 L HA -0.208 4.135 4.340 0.005 0.000 0.210 79 L C 1.725 178.567 176.870 -0.047 0.000 1.076 79 L CA 2.563 57.387 54.840 -0.026 0.000 0.749 79 L CB -0.774 41.288 42.059 0.004 0.000 0.893 79 L HN 0.397 nan 8.230 nan 0.000 0.432 80 D N -0.347 120.041 120.400 -0.020 0.000 2.116 80 D HA -0.263 4.380 4.640 0.005 0.000 0.193 80 D C 2.123 178.411 176.300 -0.020 0.000 0.998 80 D CA 1.632 55.623 54.000 -0.015 0.000 0.836 80 D CB -0.063 40.739 40.800 0.002 0.000 0.951 80 D HN 0.402 nan 8.370 nan 0.000 0.449 81 K N 0.663 121.056 120.400 -0.011 0.000 2.002 81 K HA -0.107 4.216 4.320 0.005 0.000 0.209 81 K C 2.155 178.705 176.600 -0.083 0.000 1.048 81 K CA 0.819 57.089 56.287 -0.029 0.000 0.930 81 K CB -0.040 32.455 32.500 -0.010 0.000 0.714 81 K HN -0.097 nan 8.250 nan 0.000 0.438 82 V N 1.687 121.515 119.914 -0.144 0.000 2.343 82 V HA -0.264 3.859 4.120 0.005 0.000 0.247 82 V C 2.297 178.172 176.094 -0.365 0.000 1.051 82 V CA 1.646 63.760 62.300 -0.309 0.000 1.036 82 V CB -0.407 31.148 31.823 -0.447 0.000 0.654 82 V HN 0.331 nan 8.190 nan 0.000 0.451 83 L N -0.416 120.669 121.223 -0.231 0.000 2.042 83 L HA -0.216 4.127 4.340 0.005 0.000 0.210 83 L C 2.668 179.539 176.870 0.002 0.000 1.076 83 L CA 1.744 56.556 54.840 -0.047 0.000 0.749 83 L CB -0.596 41.477 42.059 0.024 0.000 0.893 83 L HN 0.409 nan 8.230 nan 0.000 0.432 84 E N -0.414 119.773 120.200 -0.022 0.000 2.031 84 E HA -0.203 4.150 4.350 0.005 0.000 0.193 84 E C 2.244 178.844 176.600 -0.001 0.000 0.994 84 E CA 1.589 57.986 56.400 -0.005 0.000 0.800 84 E CB -0.146 29.547 29.700 -0.012 0.000 0.752 84 E HN 0.298 nan 8.360 nan 0.000 0.447 85 V N 0.238 120.139 119.914 -0.022 0.000 2.332 85 V HA -0.179 3.944 4.120 0.005 0.000 0.248 85 V C 1.728 177.843 176.094 0.035 0.000 1.055 85 V CA 1.536 63.830 62.300 -0.009 0.000 1.038 85 V CB -1.143 30.659 31.823 -0.035 0.000 0.651 85 V HN 0.613 nan 8.190 nan 0.000 0.450 86 G N 0.643 109.486 108.800 0.072 0.000 2.221 86 G HA2 -0.188 3.776 3.960 0.005 0.000 0.265 86 G HA3 -0.188 3.776 3.960 0.005 0.000 0.265 86 G C 0.133 175.147 174.900 0.190 0.000 1.041 86 G CA 0.422 45.626 45.100 0.172 0.000 0.807 86 G HN 1.249 nan 8.290 nan 0.000 0.502 87 V N -2.848 117.182 119.914 0.193 0.000 2.713 87 V HA 0.845 4.968 4.120 0.005 0.000 0.307 87 V C -0.485 175.775 176.094 0.276 0.000 1.052 87 V CA -1.409 60.997 62.300 0.178 0.000 0.967 87 V CB 1.798 33.688 31.823 0.112 0.000 1.019 87 V HN 0.011 nan 8.190 nan 0.000 0.459 88 P HA -0.003 nan 4.420 nan 0.000 0.235 88 P C 0.474 177.983 177.300 0.349 0.000 1.177 88 P CA 0.621 63.863 63.100 0.237 0.000 0.785 88 P CB -0.021 31.771 31.700 0.153 0.000 0.885 89 N N 1.090 119.975 118.700 0.309 0.000 2.623 89 N HA 0.104 4.848 4.740 0.005 0.000 0.263 89 N C -0.170 175.598 175.510 0.429 0.000 1.218 89 N CA -0.281 52.956 53.050 0.311 0.000 0.949 89 N CB -0.426 38.142 38.487 0.135 0.000 1.270 89 N HN 0.258 nan 8.380 nan 0.000 0.507 90 I N -1.139 119.788 120.570 0.596 0.000 2.649 90 I HA 0.332 4.506 4.170 0.005 0.000 0.289 90 I C -1.712 174.754 176.117 0.582 0.000 1.222 90 I CA -0.558 61.073 61.300 0.551 0.000 1.046 90 I CB 1.739 39.916 38.000 0.294 0.000 1.272 90 I HN -0.097 nan 8.210 nan 0.000 0.425 91 K N 7.184 127.912 120.400 0.547 0.000 2.385 91 K HA 0.691 5.014 4.320 0.005 0.000 0.248 91 K C -1.586 175.231 176.600 0.362 0.000 0.955 91 K CA -0.875 55.659 56.287 0.411 0.000 0.816 91 K CB 2.824 35.491 32.500 0.278 0.000 1.250 91 K HN 0.471 nan 8.250 nan 0.000 0.434 92 L N 2.529 123.944 121.223 0.320 0.000 2.346 92 L HA 0.526 4.869 4.340 0.005 0.000 0.276 92 L C -1.123 175.938 176.870 0.317 0.000 1.006 92 L CA -1.164 53.841 54.840 0.275 0.000 0.817 92 L CB 1.498 43.684 42.059 0.211 0.000 1.272 92 L HN 0.351 nan 8.230 nan 0.000 0.421 93 L N 2.449 123.856 121.223 0.307 0.000 2.356 93 L HA 0.509 4.852 4.340 0.005 0.000 0.277 93 L C -1.344 175.691 176.870 0.275 0.000 0.996 93 L CA -0.116 54.919 54.840 0.324 0.000 0.822 93 L CB 1.742 43.998 42.059 0.329 0.000 1.256 93 L HN 0.571 nan 8.230 nan 0.000 0.413 94 W N 7.121 128.493 121.300 0.120 0.000 2.331 94 W HA 0.609 5.271 4.660 0.004 0.000 0.306 94 W C -0.894 175.638 176.519 0.022 0.000 1.162 94 W CA -0.806 56.587 57.345 0.080 0.000 1.232 94 W CB 1.153 30.672 29.460 0.099 0.000 1.235 94 W HN 0.508 nan 8.180 nan 0.000 0.479 95 V N 4.296 123.773 119.914 -0.728 0.000 2.472 95 V HA 0.403 4.526 4.120 0.005 0.000 0.290 95 V C 0.313 175.727 176.094 -1.133 0.000 1.037 95 V CA -0.575 61.179 62.300 -0.911 0.000 0.908 95 V CB 1.845 33.249 31.823 -0.698 0.000 0.985 95 V HN 0.671 nan 8.190 nan 0.000 0.454 96 D N 1.410 121.322 120.400 -0.814 0.000 2.328 96 D HA 0.361 5.004 4.640 0.005 0.000 0.221 96 D C 1.252 177.421 176.300 -0.217 0.000 1.072 96 D CA 0.658 54.208 54.000 -0.750 0.000 0.850 96 D CB 0.598 41.106 40.800 -0.486 0.000 0.922 96 D HN 1.390 nan 8.370 nan 0.000 0.516 97 G N -0.821 107.898 108.800 -0.135 0.000 2.284 97 G HA2 -0.216 3.747 3.960 0.005 0.000 0.201 97 G HA3 -0.216 3.747 3.960 0.005 0.000 0.201 97 G C 0.481 175.406 174.900 0.042 0.000 0.998 97 G CA 0.014 45.109 45.100 -0.008 0.000 0.651 97 G HN 0.364 nan 8.290 nan 0.000 0.489 98 S N 1.380 117.123 115.700 0.073 0.000 2.608 98 S HA 0.462 4.935 4.470 0.005 0.000 0.261 98 S C 0.142 174.829 174.600 0.145 0.000 1.314 98 S CA -0.382 57.880 58.200 0.105 0.000 0.992 98 S CB 0.660 63.933 63.200 0.123 0.000 0.935 98 S HN 0.362 nan 8.310 nan 0.000 0.564 99 D N 0.844 121.307 120.400 0.106 0.000 2.419 99 D HA 0.035 4.678 4.640 0.005 0.000 0.236 99 D C 1.204 177.657 176.300 0.255 0.000 1.165 99 D CA 0.131 54.201 54.000 0.117 0.000 0.882 99 D CB 0.327 41.149 40.800 0.036 0.000 1.201 99 D HN 0.346 nan 8.370 nan 0.000 0.443 100 L N 1.041 122.442 121.223 0.297 0.000 2.456 100 L HA -0.126 4.217 4.340 0.005 0.000 0.224 100 L C 2.288 179.443 176.870 0.475 0.000 1.148 100 L CA 0.874 55.986 54.840 0.453 0.000 0.825 100 L CB -0.656 41.687 42.059 0.473 0.000 0.937 100 L HN 0.503 nan 8.230 nan 0.000 0.450 101 T N -4.865 109.863 114.554 0.290 0.000 3.007 101 T HA -0.157 4.197 4.350 0.005 0.000 0.270 101 T C 1.258 176.054 174.700 0.159 0.000 1.107 101 T CA 1.006 63.235 62.100 0.214 0.000 1.118 101 T CB -0.255 68.679 68.868 0.110 0.000 0.889 101 T HN 0.167 nan 8.240 nan 0.000 0.506 102 D N 0.169 120.653 120.400 0.141 0.000 2.312 102 D HA 0.064 4.707 4.640 0.005 0.000 0.211 102 D C 0.856 176.998 176.300 -0.264 0.000 0.964 102 D CA 0.754 54.708 54.000 -0.078 0.000 0.877 102 D CB -0.133 40.560 40.800 -0.179 0.000 0.924 102 D HN 0.609 nan 8.370 nan 0.000 0.515 103 Y N -1.938 118.378 120.300 0.027 0.000 2.444 103 Y HA 0.278 4.831 4.550 0.005 0.000 0.252 103 Y C -0.065 175.643 175.900 -0.320 0.000 1.091 103 Y CA -0.192 57.820 58.100 -0.147 0.000 1.276 103 Y CB 0.664 38.993 38.460 -0.218 0.000 1.170 103 Y HN -0.240 nan 8.280 nan 0.000 0.517 104 F N -0.167 120.007 119.950 0.373 0.000 2.569 104 F HA 0.419 4.948 4.527 0.004 0.000 0.312 104 F C -0.091 175.825 175.800 0.194 0.000 1.109 104 F CA -1.649 56.538 58.000 0.310 0.000 0.919 104 F CB 1.376 40.495 39.000 0.198 0.000 1.211 104 F HN -0.372 nan 8.300 nan 0.000 0.446 105 E N 1.104 121.517 120.200 0.355 0.000 2.390 105 E HA 0.140 4.493 4.350 0.005 0.000 0.261 105 E C -0.974 175.741 176.600 0.191 0.000 1.076 105 E CA -0.300 56.230 56.400 0.217 0.000 0.905 105 E CB 0.424 30.232 29.700 0.180 0.000 0.984 105 E HN 0.364 nan 8.360 nan 0.000 0.427 106 D N 2.070 122.542 120.400 0.119 0.000 2.581 106 D HA 0.194 4.837 4.640 0.005 0.000 0.238 106 D C 0.898 177.240 176.300 0.070 0.000 1.145 106 D CA 1.875 55.920 54.000 0.075 0.000 0.866 106 D CB 0.143 40.968 40.800 0.042 0.000 1.151 106 D HN 0.680 nan 8.370 nan 0.000 0.500 107 G N 2.690 111.518 108.800 0.046 0.000 2.155 107 G HA2 -0.413 3.550 3.960 0.005 0.000 0.257 107 G HA3 -0.413 3.550 3.960 0.005 0.000 0.257 107 G C 0.945 175.880 174.900 0.058 0.000 0.983 107 G CA 0.620 45.740 45.100 0.034 0.000 0.676 107 G HN 0.609 nan 8.290 nan 0.000 0.528 108 E N -0.211 120.054 120.200 0.108 0.000 2.274 108 E HA 0.127 4.481 4.350 0.005 0.000 0.194 108 E C 1.622 178.280 176.600 0.096 0.000 0.996 108 E CA 0.777 57.279 56.400 0.170 0.000 0.840 108 E CB -0.064 29.836 29.700 0.334 0.000 0.772 108 E HN 0.899 nan 8.360 nan 0.000 0.491 109 I N -3.240 117.310 120.570 -0.033 0.000 2.947 109 I HA 0.326 4.499 4.170 0.005 0.000 0.314 109 I C 0.331 176.384 176.117 -0.106 0.000 1.028 109 I CA -0.731 60.486 61.300 -0.139 0.000 1.077 109 I CB 1.713 39.480 38.000 -0.389 0.000 1.274 109 I HN -0.299 nan 8.210 nan 0.000 0.485 110 D N 0.531 120.867 120.400 -0.106 0.000 2.455 110 D HA 0.170 4.813 4.640 0.005 0.000 0.228 110 D C 0.188 176.323 176.300 -0.274 0.000 1.070 110 D CA 0.388 54.328 54.000 -0.100 0.000 0.881 110 D CB 0.972 41.788 40.800 0.027 0.000 1.087 110 D HN 0.503 nan 8.370 nan 0.000 0.498 111 R N 0.396 120.616 120.500 -0.468 0.000 2.680 111 R HA 0.494 4.837 4.340 0.005 0.000 0.269 111 R C -2.132 173.826 176.300 -0.570 0.000 1.026 111 R CA -0.618 55.069 56.100 -0.689 0.000 0.889 111 R CB 1.831 31.378 30.300 -1.254 0.000 1.241 111 R HN -0.052 nan 8.270 nan 0.000 0.463 112 L N 2.830 123.706 121.223 -0.578 0.000 2.365 112 L HA 0.558 4.901 4.340 0.005 0.000 0.273 112 L C -1.738 174.827 176.870 -0.509 0.000 1.000 112 L CA -0.518 54.044 54.840 -0.463 0.000 0.819 112 L CB 1.561 43.330 42.059 -0.484 0.000 1.284 112 L HN 0.609 nan 8.230 nan 0.000 0.418 113 Y N 4.943 125.153 120.300 -0.150 0.000 2.377 113 Y HA 0.630 5.183 4.550 0.005 0.000 0.339 113 Y C -0.596 175.237 175.900 -0.111 0.000 1.011 113 Y CA -0.538 57.522 58.100 -0.066 0.000 1.093 113 Y CB 1.765 40.252 38.460 0.045 0.000 1.201 113 Y HN 0.338 nan 8.280 nan 0.000 0.455 114 L N 3.986 125.281 121.223 0.120 0.000 2.376 114 L HA 0.494 4.837 4.340 0.005 0.000 0.275 114 L C -1.212 175.782 176.870 0.207 0.000 0.987 114 L CA -0.567 54.353 54.840 0.134 0.000 0.828 114 L CB 1.652 43.773 42.059 0.103 0.000 1.249 114 L HN 0.693 nan 8.230 nan 0.000 0.409 115 N N 3.674 122.410 118.700 0.060 0.000 2.483 115 N HA 0.504 5.247 4.740 0.005 0.000 0.267 115 N C -0.834 174.769 175.510 0.154 0.000 0.998 115 N CA -0.676 52.355 53.050 -0.031 0.000 0.918 115 N CB 0.947 39.367 38.487 -0.111 0.000 1.215 115 N HN 0.455 nan 8.380 nan 0.000 0.500 116 F N -0.490 119.477 119.950 0.028 0.000 3.074 116 F HA -0.292 4.238 4.527 0.005 0.000 0.287 116 F C 0.191 175.971 175.800 -0.033 0.000 0.932 116 F CA -0.037 57.928 58.000 -0.058 0.000 0.995 116 F CB -2.379 36.495 39.000 -0.210 0.000 0.966 116 F HN 0.270 nan 8.300 nan 0.000 0.721 117 S N -0.363 115.461 115.700 0.208 0.000 2.576 117 S HA 0.107 4.580 4.470 0.005 0.000 0.272 117 S C 0.387 175.023 174.600 0.060 0.000 1.352 117 S CA -0.852 57.425 58.200 0.128 0.000 1.021 117 S CB 0.484 63.756 63.200 0.120 0.000 0.887 117 S HN 0.169 nan 8.310 nan 0.000 0.542 118 D N 3.363 123.761 120.400 -0.003 0.000 2.472 118 D HA 0.061 4.704 4.640 0.005 0.000 0.248 118 D C -1.111 175.136 176.300 -0.089 0.000 1.174 118 D CA -1.172 52.732 54.000 -0.161 0.000 0.883 118 D CB 0.535 41.154 40.800 -0.302 0.000 1.149 118 D HN 0.276 nan 8.370 nan 0.000 0.488 119 P HA -0.122 nan 4.420 nan 0.000 0.222 119 P C -0.012 177.327 177.300 0.065 0.000 1.153 119 P CA 0.192 63.288 63.100 -0.007 0.000 0.798 119 P CB 0.042 31.727 31.700 -0.024 0.000 0.796 120 W N -0.007 121.274 121.300 -0.030 0.000 7.223 120 W HA -0.130 4.533 4.660 0.005 0.000 0.419 120 W C -1.204 175.305 176.519 -0.017 0.000 1.661 120 W CA -0.333 57.002 57.345 -0.017 0.000 1.173 120 W CB -2.231 27.206 29.460 -0.039 0.000 2.887 120 W HN 0.257 nan 8.180 nan 0.000 1.606 121 P HA -0.176 nan 4.420 nan 0.000 0.219 121 P C 0.381 177.712 177.300 0.053 0.000 1.146 121 P CA 1.478 64.614 63.100 0.060 0.000 0.808 121 P CB 0.218 31.938 31.700 0.033 0.000 0.779 122 K N 0.530 120.998 120.400 0.113 0.000 2.350 122 K HA 0.044 4.367 4.320 0.005 0.000 0.279 122 K C 1.446 178.001 176.600 -0.074 0.000 1.027 122 K CA -0.151 56.138 56.287 0.004 0.000 0.969 122 K CB 0.704 33.179 32.500 -0.040 0.000 0.954 122 K HN -0.171 nan 8.250 nan 0.000 0.474 123 K N 3.036 123.375 120.400 -0.102 0.000 2.152 123 K HA -0.212 4.111 4.320 0.005 0.000 0.206 123 K C 1.784 178.294 176.600 -0.150 0.000 1.048 123 K CA 1.606 57.828 56.287 -0.108 0.000 0.933 123 K CB 0.133 32.588 32.500 -0.076 0.000 0.721 123 K HN 0.547 nan 8.250 nan 0.000 0.447 124 R N -1.313 119.053 120.500 -0.223 0.000 2.236 124 R HA -0.066 4.277 4.340 0.005 0.000 0.208 124 R C 0.698 176.855 176.300 -0.237 0.000 1.036 124 R CA 1.474 57.428 56.100 -0.243 0.000 1.001 124 R CB -0.390 29.745 30.300 -0.276 0.000 0.896 124 R HN 0.430 nan 8.270 nan 0.000 0.464 125 H N 0.250 119.248 119.070 -0.119 0.000 2.517 125 H HA 0.130 4.689 4.556 0.006 0.000 0.282 125 H C 1.180 176.340 175.328 -0.279 0.000 1.023 125 H CA -0.164 55.760 56.048 -0.208 0.000 1.169 125 H CB 0.446 30.189 29.762 -0.031 0.000 1.454 125 H HN 0.405 nan 8.280 nan 0.000 0.556 126 E N 2.165 122.244 120.200 -0.202 0.000 2.065 126 E HA -0.267 4.087 4.350 0.005 0.000 0.201 126 E C 1.488 177.786 176.600 -0.503 0.000 1.016 126 E CA 1.373 57.565 56.400 -0.347 0.000 0.818 126 E CB 0.117 29.626 29.700 -0.319 0.000 0.749 126 E HN 0.428 nan 8.360 nan 0.000 0.453 127 K N -0.226 119.764 120.400 -0.683 0.000 2.286 127 K HA -0.158 4.165 4.320 0.005 0.000 0.203 127 K C 2.137 178.562 176.600 -0.291 0.000 1.045 127 K CA 1.200 56.975 56.287 -0.853 0.000 0.935 127 K CB -0.049 32.120 32.500 -0.551 0.000 0.737 127 K HN 0.116 nan 8.250 nan 0.000 0.460 128 R N 0.307 120.598 120.500 -0.349 0.000 2.276 128 R HA 0.061 4.404 4.340 0.005 0.000 0.196 128 R C 0.274 176.460 176.300 -0.189 0.000 0.961 128 R CA 0.065 55.922 56.100 -0.405 0.000 1.024 128 R CB 0.177 29.658 30.300 -1.365 0.000 0.940 128 R HN 0.035 nan 8.270 nan 0.000 0.480 129 R N 1.215 121.687 120.500 -0.046 0.000 2.489 129 R HA 0.033 4.376 4.340 0.005 0.000 0.287 129 R C 1.056 177.328 176.300 -0.046 0.000 1.053 129 R CA -0.119 56.024 56.100 0.072 0.000 1.036 129 R CB 0.523 30.863 30.300 0.066 0.000 0.966 129 R HN 0.112 nan 8.270 nan 0.000 0.432 130 L N 1.924 123.011 121.223 -0.226 0.000 2.450 130 L HA -0.134 4.209 4.340 0.005 0.000 0.224 130 L C 1.803 178.685 176.870 0.019 0.000 1.149 130 L CA 1.304 55.885 54.840 -0.431 0.000 0.816 130 L CB -0.338 41.579 42.059 -0.236 0.000 0.932 130 L HN 0.813 nan 8.230 nan 0.000 0.449 131 T N -5.147 109.456 114.554 0.081 0.000 3.069 131 T HA -0.013 4.341 4.350 0.005 0.000 0.252 131 T C 0.401 175.255 174.700 0.257 0.000 1.053 131 T CA -0.363 61.814 62.100 0.128 0.000 0.964 131 T CB -0.290 68.425 68.868 -0.256 0.000 1.005 131 T HN 0.071 nan 8.240 nan 0.000 0.532 132 Y N 3.868 124.328 120.300 0.267 0.000 2.480 132 Y HA 0.196 4.749 4.550 0.005 0.000 0.338 132 Y C 1.714 177.725 175.900 0.184 0.000 1.220 132 Y CA -1.004 57.269 58.100 0.289 0.000 1.430 132 Y CB 0.970 39.608 38.460 0.295 0.000 1.311 132 Y HN 0.160 nan 8.280 nan 0.000 0.575 133 K N 0.294 120.317 120.400 -0.628 0.000 2.160 133 K HA -0.226 4.098 4.320 0.005 0.000 0.206 133 K C 1.479 177.883 176.600 -0.327 0.000 1.047 133 K CA 2.108 58.154 56.287 -0.401 0.000 0.930 133 K CB -0.782 31.540 32.500 -0.297 0.000 0.720 133 K HN 0.779 nan 8.250 nan 0.000 0.450 134 T N -1.327 112.970 114.554 -0.428 0.000 2.904 134 T HA -0.069 4.284 4.350 0.005 0.000 0.267 134 T C 1.715 176.180 174.700 -0.391 0.000 1.059 134 T CA 0.659 62.588 62.100 -0.285 0.000 1.137 134 T CB -0.419 68.321 68.868 -0.212 0.000 0.879 134 T HN 0.193 nan 8.240 nan 0.000 0.467 135 F N 1.612 121.394 119.950 -0.279 0.000 2.146 135 F HA 0.252 4.782 4.527 0.005 0.000 0.298 135 F C 2.330 177.540 175.800 -0.983 0.000 1.096 135 F CA 0.520 58.126 58.000 -0.657 0.000 1.275 135 F CB -0.602 38.069 39.000 -0.548 0.000 1.008 135 F HN 0.069 nan 8.300 nan 0.000 0.480 136 L N -0.272 120.728 121.223 -0.372 0.000 2.043 136 L HA -0.268 4.075 4.340 0.005 0.000 0.212 136 L C 2.104 178.750 176.870 -0.372 0.000 1.075 136 L CA 1.362 56.008 54.840 -0.324 0.000 0.752 136 L CB -0.850 40.820 42.059 -0.647 0.000 0.891 136 L HN 0.113 nan 8.230 nan 0.000 0.432 137 D N -0.343 119.898 120.400 -0.265 0.000 2.133 137 D HA -0.164 4.479 4.640 0.005 0.000 0.195 137 D C 2.168 178.354 176.300 -0.190 0.000 0.997 137 D CA 1.850 55.782 54.000 -0.112 0.000 0.840 137 D CB -0.219 40.544 40.800 -0.061 0.000 0.947 137 D HN 0.296 nan 8.370 nan 0.000 0.452 138 T N 0.649 115.050 114.554 -0.256 0.000 2.737 138 T HA -0.096 4.257 4.350 0.005 0.000 0.265 138 T C 1.733 176.410 174.700 -0.039 0.000 1.038 138 T CA 0.645 62.647 62.100 -0.163 0.000 1.144 138 T CB -0.300 68.452 68.868 -0.194 0.000 0.866 138 T HN 0.034 nan 8.240 nan 0.000 0.434 139 F N 1.843 121.752 119.950 -0.067 0.000 2.134 139 F HA 0.069 4.599 4.527 0.006 0.000 0.299 139 F C 2.298 177.882 175.800 -0.360 0.000 1.097 139 F CA 0.361 58.305 58.000 -0.094 0.000 1.264 139 F CB -0.901 38.147 39.000 0.081 0.000 1.001 139 F HN 0.122 nan 8.300 nan 0.000 0.479 140 K N 0.668 120.672 120.400 -0.660 0.000 2.063 140 K HA -0.184 4.140 4.320 0.005 0.000 0.208 140 K C 2.280 178.623 176.600 -0.429 0.000 1.048 140 K CA 1.409 57.011 56.287 -1.141 0.000 0.928 140 K CB -0.068 31.723 32.500 -1.182 0.000 0.713 140 K HN 0.153 nan 8.250 nan 0.000 0.442 141 R N 0.643 121.005 120.500 -0.230 0.000 2.073 141 R HA -0.103 4.240 4.340 0.005 0.000 0.234 141 R C 2.526 178.802 176.300 -0.041 0.000 1.134 141 R CA 1.912 57.954 56.100 -0.097 0.000 0.952 141 R CB -0.489 29.784 30.300 -0.045 0.000 0.850 141 R HN 0.475 nan 8.270 nan 0.000 0.433 142 I N -1.185 119.379 120.570 -0.011 0.000 2.617 142 I HA 0.021 4.194 4.170 0.005 0.000 0.256 142 I C 0.663 176.757 176.117 -0.038 0.000 1.167 142 I CA 0.524 61.837 61.300 0.023 0.000 1.469 142 I CB -0.067 37.969 38.000 0.060 0.000 1.098 142 I HN -0.089 nan 8.210 nan 0.000 0.436 143 L N 1.726 122.909 121.223 -0.066 0.000 2.466 143 L HA 0.369 4.713 4.340 0.005 0.000 0.257 143 L C -2.021 174.825 176.870 -0.040 0.000 1.189 143 L CA -1.809 52.992 54.840 -0.065 0.000 0.813 143 L CB -0.047 41.998 42.059 -0.024 0.000 1.118 143 L HN -0.062 nan 8.230 nan 0.000 0.471 144 P HA 0.072 nan 4.420 nan 0.000 0.275 144 P C -1.042 176.264 177.300 0.010 0.000 1.266 144 P CA -0.644 62.453 63.100 -0.004 0.000 0.793 144 P CB 0.314 32.014 31.700 0.001 0.000 1.074 145 E N 0.849 121.058 120.200 0.015 0.000 2.502 145 E HA -0.111 4.242 4.350 0.005 0.000 0.261 145 E C 0.187 176.815 176.600 0.047 0.000 0.974 145 E CA 0.700 57.119 56.400 0.032 0.000 0.936 145 E CB -0.743 28.972 29.700 0.025 0.000 0.926 145 E HN 0.469 nan 8.360 nan 0.000 0.459 146 N N -0.148 118.599 118.700 0.077 0.000 2.741 146 N HA -0.182 4.561 4.740 0.005 0.000 0.251 146 N C 0.423 175.972 175.510 0.065 0.000 1.112 146 N CA 0.443 53.536 53.050 0.073 0.000 0.750 146 N CB -0.958 37.555 38.487 0.043 0.000 1.119 146 N HN 0.621 nan 8.380 nan 0.000 0.561 147 G N 0.017 108.876 108.800 0.099 0.000 2.569 147 G HA2 0.420 4.383 3.960 0.005 0.000 0.249 147 G HA3 0.420 4.383 3.960 0.005 0.000 0.249 147 G C -0.226 174.705 174.900 0.052 0.000 1.216 147 G CA -0.159 44.974 45.100 0.055 0.000 0.845 147 G HN 0.260 nan 8.290 nan 0.000 0.568 148 E N -0.524 119.628 120.200 -0.079 0.000 2.288 148 E HA 0.432 4.785 4.350 0.005 0.000 0.268 148 E C -0.809 175.648 176.600 -0.237 0.000 0.885 148 E CA -0.637 55.681 56.400 -0.137 0.000 0.767 148 E CB 2.717 32.405 29.700 -0.020 0.000 1.220 148 E HN 0.291 nan 8.360 nan 0.000 0.427 149 I N 2.130 122.547 120.570 -0.255 0.000 2.362 149 I HA 0.234 4.407 4.170 0.005 0.000 0.289 149 I C -0.408 175.699 176.117 -0.016 0.000 0.994 149 I CA -0.470 60.666 61.300 -0.273 0.000 1.158 149 I CB 0.906 38.647 38.000 -0.432 0.000 1.315 149 I HN 0.361 nan 8.210 nan 0.000 0.451 150 H N 6.461 125.358 119.070 -0.288 0.000 2.541 150 H HA 0.326 4.886 4.556 0.006 0.000 0.316 150 H C -1.310 174.068 175.328 0.084 0.000 1.043 150 H CA -0.660 55.315 56.048 -0.123 0.000 1.232 150 H CB 1.783 31.408 29.762 -0.228 0.000 1.406 150 H HN 0.382 nan 8.280 nan 0.000 0.469 151 F N 5.288 125.288 119.950 0.083 0.000 2.518 151 F HA 0.324 4.854 4.527 0.005 0.000 0.323 151 F C -0.950 174.882 175.800 0.053 0.000 1.129 151 F CA -1.109 56.945 58.000 0.091 0.000 0.920 151 F CB 1.144 40.279 39.000 0.225 0.000 1.160 151 F HN 0.429 nan 8.300 nan 0.000 0.440 152 K N 3.978 124.065 120.400 -0.521 0.000 2.375 152 K HA 0.814 5.137 4.320 0.005 0.000 0.249 152 K C -1.629 174.216 176.600 -1.258 0.000 0.942 152 K CA -0.642 55.151 56.287 -0.822 0.000 0.806 152 K CB 2.358 34.529 32.500 -0.550 0.000 1.227 152 K HN 0.698 nan 8.250 nan 0.000 0.430 153 T N 0.164 114.029 114.554 -1.149 0.000 2.830 153 T HA 0.135 4.488 4.350 0.005 0.000 0.322 153 T C -0.904 173.563 174.700 -0.389 0.000 1.501 153 T CA -0.501 61.019 62.100 -0.967 0.000 1.036 153 T CB 1.368 69.951 68.868 -0.475 0.000 1.379 153 T HN 0.821 nan 8.240 nan 0.000 0.493 154 D N 1.565 121.982 120.400 0.028 0.000 2.349 154 D HA 0.029 4.672 4.640 0.005 0.000 0.214 154 D C 0.415 176.841 176.300 0.210 0.000 1.063 154 D CA -0.140 53.944 54.000 0.140 0.000 0.847 154 D CB -0.036 40.939 40.800 0.292 0.000 0.933 154 D HN 0.392 nan 8.370 nan 0.000 0.513 155 N N 1.750 120.556 118.700 0.176 0.000 2.415 155 N HA 0.012 4.755 4.740 0.005 0.000 0.250 155 N C 1.030 176.633 175.510 0.155 0.000 1.127 155 N CA -0.108 53.032 53.050 0.151 0.000 0.945 155 N CB 0.941 39.491 38.487 0.105 0.000 1.196 155 N HN 0.137 nan 8.380 nan 0.000 0.499 156 R N 3.034 123.631 120.500 0.162 0.000 2.083 156 R HA -0.123 4.220 4.340 0.005 0.000 0.237 156 R C 1.841 178.133 176.300 -0.013 0.000 1.137 156 R CA 2.079 58.178 56.100 -0.003 0.000 0.951 156 R CB -0.494 29.855 30.300 0.081 0.000 0.851 156 R HN 0.641 nan 8.270 nan 0.000 0.434 157 G N 1.223 110.049 108.800 0.043 0.000 2.446 157 G HA2 -0.290 3.673 3.960 0.005 0.000 0.217 157 G HA3 -0.290 3.673 3.960 0.005 0.000 0.217 157 G C 1.297 176.255 174.900 0.095 0.000 1.168 157 G CA 0.831 45.963 45.100 0.053 0.000 0.771 157 G HN 0.327 nan 8.290 nan 0.000 0.551 158 L N -0.551 120.748 121.223 0.125 0.000 2.046 158 L HA 0.137 4.481 4.340 0.005 0.000 0.208 158 L C 2.434 179.450 176.870 0.243 0.000 1.077 158 L CA 1.583 56.543 54.840 0.199 0.000 0.747 158 L CB -0.686 41.512 42.059 0.232 0.000 0.896 158 L HN 0.209 nan 8.230 nan 0.000 0.432 159 F N 0.535 120.495 119.950 0.018 0.000 2.146 159 F HA -0.162 4.368 4.527 0.005 0.000 0.298 159 F C 2.332 178.055 175.800 -0.129 0.000 1.096 159 F CA 1.806 59.769 58.000 -0.061 0.000 1.275 159 F CB -0.166 38.613 39.000 -0.369 0.000 1.008 159 F HN 0.213 nan 8.300 nan 0.000 0.480 160 E N -1.009 119.153 120.200 -0.064 0.000 2.058 160 E HA -0.320 4.033 4.350 0.005 0.000 0.194 160 E C 2.041 178.561 176.600 -0.134 0.000 0.997 160 E CA 1.839 58.172 56.400 -0.111 0.000 0.801 160 E CB -0.653 29.026 29.700 -0.035 0.000 0.746 160 E HN 0.603 nan 8.360 nan 0.000 0.450 161 Y N 1.611 121.829 120.300 -0.138 0.000 2.128 161 Y HA -0.251 4.302 4.550 0.005 0.000 0.284 161 Y C 2.362 178.106 175.900 -0.261 0.000 1.154 161 Y CA 1.863 59.880 58.100 -0.137 0.000 1.149 161 Y CB -0.233 38.186 38.460 -0.069 0.000 0.976 161 Y HN -0.100 nan 8.280 nan 0.000 0.505 162 S N 0.612 116.015 115.700 -0.494 0.000 2.383 162 S HA -0.135 4.338 4.470 0.005 0.000 0.227 162 S C 2.052 175.944 174.600 -1.180 0.000 1.026 162 S CA 1.352 58.980 58.200 -0.953 0.000 0.981 162 S CB -0.539 62.166 63.200 -0.824 0.000 0.818 162 S HN 0.458 nan 8.310 nan 0.000 0.472 163 L N 1.075 121.815 121.223 -0.804 0.000 2.012 163 L HA -0.113 4.231 4.340 0.005 0.000 0.210 163 L C 2.374 179.028 176.870 -0.359 0.000 1.073 163 L CA 1.038 55.563 54.840 -0.525 0.000 0.748 163 L CB -0.793 41.000 42.059 -0.443 0.000 0.891 163 L HN 0.211 nan 8.230 nan 0.000 0.431 164 V N -1.157 118.527 119.914 -0.383 0.000 2.307 164 V HA -0.284 3.839 4.120 0.005 0.000 0.245 164 V C 2.685 178.596 176.094 -0.304 0.000 1.045 164 V CA 1.943 64.073 62.300 -0.282 0.000 1.024 164 V CB -0.314 31.364 31.823 -0.242 0.000 0.651 164 V HN 0.441 nan 8.190 nan 0.000 0.449 165 S N -0.351 115.017 115.700 -0.555 0.000 2.353 165 S HA -0.201 4.272 4.470 0.005 0.000 0.222 165 S C 1.933 176.478 174.600 -0.092 0.000 1.035 165 S CA 1.875 59.817 58.200 -0.431 0.000 1.025 165 S CB -0.391 62.367 63.200 -0.736 0.000 0.902 165 S HN 0.450 nan 8.310 nan 0.000 0.440 166 F N 1.721 121.540 119.950 -0.218 0.000 2.065 166 F HA -0.052 4.478 4.527 0.006 0.000 0.298 166 F C 3.123 178.879 175.800 -0.073 0.000 1.112 166 F CA 1.132 59.037 58.000 -0.160 0.000 1.212 166 F CB -1.663 37.214 39.000 -0.206 0.000 0.975 166 F HN 0.294 nan 8.300 nan 0.000 0.476 167 S N -0.661 115.100 115.700 0.102 0.000 2.356 167 S HA -0.184 4.289 4.470 0.005 0.000 0.223 167 S C 2.069 176.694 174.600 0.041 0.000 1.032 167 S CA 1.144 59.369 58.200 0.043 0.000 1.005 167 S CB -0.225 62.968 63.200 -0.012 0.000 0.867 167 S HN 0.326 nan 8.310 nan 0.000 0.449 168 Q N -0.414 119.399 119.800 0.021 0.000 2.170 168 Q HA -0.104 4.239 4.340 0.005 0.000 0.203 168 Q C 1.723 177.753 176.000 0.050 0.000 0.976 168 Q CA 1.305 57.117 55.803 0.016 0.000 0.858 168 Q CB -0.613 28.121 28.738 -0.007 0.000 0.907 168 Q HN 0.833 nan 8.270 nan 0.000 0.433 169 Y N 0.345 120.639 120.300 -0.010 0.000 2.421 169 Y HA 0.036 4.589 4.550 0.005 0.000 0.292 169 Y C 1.063 176.981 175.900 0.029 0.000 1.136 169 Y CA 1.261 59.371 58.100 0.016 0.000 1.255 169 Y CB 0.139 38.637 38.460 0.065 0.000 0.991 169 Y HN 0.217 nan 8.280 nan 0.000 0.552 173 L N 3.410 124.607 121.223 -0.042 0.000 2.260 173 L HA 0.350 4.693 4.340 0.005 0.000 0.289 173 L C 1.133 177.983 176.870 -0.034 0.000 1.057 173 L CA 0.050 54.872 54.840 -0.030 0.000 0.811 173 L CB 0.531 42.585 42.059 -0.009 0.000 1.184 173 L HN 0.471 nan 8.230 nan 0.000 0.429 174 N N 1.865 120.547 118.700 -0.030 0.000 2.409 174 N HA 0.177 4.920 4.740 0.005 0.000 0.174 174 N C 0.620 176.101 175.510 -0.049 0.000 1.037 174 N CA 0.508 53.544 53.050 -0.023 0.000 0.898 174 N CB 0.668 39.157 38.487 0.003 0.000 1.010 174 N HN 0.639 nan 8.380 nan 0.000 0.445 175 G N -0.482 108.287 108.800 -0.051 0.000 2.759 175 G HA2 0.548 4.512 3.960 0.005 0.000 0.297 175 G HA3 0.548 4.512 3.960 0.005 0.000 0.297 175 G C -1.730 173.037 174.900 -0.221 0.000 1.434 175 G CA -0.273 44.661 45.100 -0.276 0.000 0.980 175 G HN -0.105 nan 8.290 nan 0.000 0.531 176 V N 1.887 121.532 119.914 -0.450 0.000 2.623 176 V HA 0.593 4.716 4.120 0.005 0.000 0.304 176 V C -1.009 174.904 176.094 -0.302 0.000 1.054 176 V CA -0.751 61.492 62.300 -0.095 0.000 0.882 176 V CB 2.007 33.844 31.823 0.022 0.000 1.002 176 V HN 0.734 nan 8.190 nan 0.000 0.424 177 W N 5.570 126.877 121.300 0.013 0.000 2.471 177 W HA 0.513 5.177 4.660 0.006 0.000 0.318 177 W C 0.084 176.554 176.519 -0.082 0.000 1.034 177 W CA -0.535 56.770 57.345 -0.067 0.000 1.224 177 W CB 2.066 31.419 29.460 -0.178 0.000 1.335 177 W HN 0.507 nan 8.180 nan 0.000 0.452 178 L N 1.943 123.226 121.223 0.100 0.000 2.766 178 L HA 0.154 4.497 4.340 0.005 0.000 0.242 178 L C 0.184 176.991 176.870 -0.104 0.000 1.136 178 L CA 0.566 55.456 54.840 0.084 0.000 0.933 178 L CB 0.179 42.326 42.059 0.147 0.000 1.241 178 L HN 0.250 nan 8.230 nan 0.000 0.522 179 D N 0.081 120.431 120.400 -0.084 0.000 2.527 179 D HA 0.086 4.729 4.640 0.005 0.000 0.242 179 D C 0.459 176.717 176.300 -0.070 0.000 1.285 179 D CA -0.264 53.647 54.000 -0.149 0.000 0.886 179 D CB 1.091 41.846 40.800 -0.076 0.000 1.402 179 D HN -0.120 nan 8.370 nan 0.000 0.528 180 L N 2.993 124.112 121.223 -0.173 0.000 2.012 180 L HA -0.072 4.272 4.340 0.005 0.000 0.210 180 L C 1.674 178.572 176.870 0.046 0.000 1.073 180 L CA 2.166 56.946 54.840 -0.100 0.000 0.748 180 L CB -0.587 41.290 42.059 -0.302 0.000 0.891 180 L HN 0.485 nan 8.230 nan 0.000 0.431 181 H N -1.385 117.677 119.070 -0.012 0.000 2.491 181 H HA 0.047 4.606 4.556 0.005 0.000 0.290 181 H C 1.872 177.220 175.328 0.034 0.000 1.050 181 H CA 0.486 56.545 56.048 0.018 0.000 1.309 181 H CB 0.042 29.804 29.762 -0.000 0.000 1.392 181 H HN 0.519 nan 8.280 nan 0.000 0.554 182 A N 0.958 123.856 122.820 0.130 0.000 2.218 182 A HA 0.043 4.366 4.320 0.005 0.000 0.209 182 A C 1.356 179.009 177.584 0.115 0.000 1.168 182 A CA 0.124 52.219 52.037 0.097 0.000 0.804 182 A CB 0.016 19.048 19.000 0.053 0.000 0.834 182 A HN 0.350 nan 8.150 nan 0.000 0.482 183 S N 0.128 115.929 115.700 0.169 0.000 2.707 183 S HA 0.300 4.773 4.470 0.005 0.000 0.276 183 S C 0.418 175.150 174.600 0.220 0.000 1.179 183 S CA 0.117 58.451 58.200 0.223 0.000 0.992 183 S CB 0.837 64.273 63.200 0.394 0.000 1.030 183 S HN 0.367 nan 8.310 nan 0.000 0.554 184 D N -0.493 120.046 120.400 0.231 0.000 2.325 184 D HA 0.026 4.669 4.640 0.005 0.000 0.234 184 D C 0.001 176.436 176.300 0.224 0.000 1.122 184 D CA -0.492 53.619 54.000 0.184 0.000 0.850 184 D CB -0.735 40.147 40.800 0.137 0.000 0.921 184 D HN 0.397 nan 8.370 nan 0.000 0.513 185 F N 2.955 123.000 119.950 0.157 0.000 2.578 185 F HA 0.106 4.636 4.527 0.005 0.000 0.376 185 F C 0.569 176.389 175.800 0.034 0.000 1.085 185 F CA -0.437 57.616 58.000 0.088 0.000 1.260 185 F CB 0.565 39.502 39.000 -0.105 0.000 1.095 185 F HN 0.000 nan 8.300 nan 0.000 0.573 186 E N 3.375 123.168 120.200 -0.678 0.000 2.244 186 E HA 0.620 4.973 4.350 0.005 0.000 0.266 186 E C 0.355 176.567 176.600 -0.647 0.000 0.914 186 E CA -0.772 55.342 56.400 -0.477 0.000 0.794 186 E CB 1.694 31.251 29.700 -0.239 0.000 1.210 186 E HN 0.874 nan 8.360 nan 0.000 0.414 187 G N 1.866 110.491 108.800 -0.293 0.000 2.157 187 G HA2 -0.301 3.663 3.960 0.005 0.000 0.239 187 G HA3 -0.301 3.663 3.960 0.005 0.000 0.239 187 G C -0.042 174.833 174.900 -0.042 0.000 0.982 187 G CA 0.088 45.080 45.100 -0.180 0.000 0.650 187 G HN 0.655 nan 8.290 nan 0.000 0.527 188 N N 0.252 118.993 118.700 0.069 0.000 2.447 188 N HA 0.393 5.136 4.740 0.005 0.000 0.263 188 N C 0.621 176.211 175.510 0.133 0.000 1.226 188 N CA 0.526 53.732 53.050 0.260 0.000 0.906 188 N CB 0.780 39.478 38.487 0.352 0.000 1.060 188 N HN 0.260 nan 8.380 nan 0.000 0.468 192 E N -0.070 120.129 120.200 -0.001 0.000 2.051 192 E HA -0.001 4.352 4.350 0.005 0.000 0.192 192 E C 1.625 178.155 176.600 -0.116 0.000 0.991 192 E CA 1.821 58.186 56.400 -0.059 0.000 0.799 192 E CB -0.497 29.173 29.700 -0.049 0.000 0.748 192 E HN 0.601 nan 8.360 nan 0.000 0.449 193 Y N 1.596 121.762 120.300 -0.225 0.000 2.114 193 Y HA -0.305 4.248 4.550 0.005 0.000 0.282 193 Y C 2.292 178.015 175.900 -0.294 0.000 1.165 193 Y CA 2.202 60.145 58.100 -0.262 0.000 1.148 193 Y CB -0.024 38.241 38.460 -0.325 0.000 0.972 193 Y HN 0.083 nan 8.280 nan 0.000 0.504 194 E N -0.719 119.272 120.200 -0.349 0.000 2.110 194 E HA -0.246 4.108 4.350 0.005 0.000 0.193 194 E C 2.193 178.707 176.600 -0.144 0.000 0.988 194 E CA 1.144 57.389 56.400 -0.258 0.000 0.804 194 E CB -0.019 29.641 29.700 -0.067 0.000 0.745 194 E HN 0.522 nan 8.360 nan 0.000 0.458 195 Q N 0.770 120.476 119.800 -0.156 0.000 1.967 195 Q HA -0.211 4.132 4.340 0.005 0.000 0.202 195 Q C 2.147 177.999 176.000 -0.247 0.000 0.985 195 Q CA 1.522 57.231 55.803 -0.157 0.000 0.839 195 Q CB -0.509 28.148 28.738 -0.135 0.000 0.906 195 Q HN 0.205 nan 8.270 nan 0.000 0.423 196 K N -0.301 119.872 120.400 -0.378 0.000 2.127 196 K HA -0.201 4.122 4.320 0.005 0.000 0.212 196 K C 1.358 177.521 176.600 -0.729 0.000 1.050 196 K CA 1.797 57.711 56.287 -0.622 0.000 0.929 196 K CB -0.172 31.799 32.500 -0.882 0.000 0.715 196 K HN 0.077 nan 8.250 nan 0.000 0.457 197 F N 0.362 120.100 119.950 -0.353 0.000 2.664 197 F HA 0.127 4.657 4.527 0.005 0.000 0.303 197 F C 2.007 177.706 175.800 -0.169 0.000 1.092 197 F CA 0.238 58.057 58.000 -0.302 0.000 1.305 197 F CB 0.313 39.029 39.000 -0.472 0.000 1.054 197 F HN 0.086 nan 8.300 nan 0.000 0.565 198 S N -0.240 115.445 115.700 -0.024 0.000 2.383 198 S HA -0.274 4.199 4.470 0.005 0.000 0.229 198 S C 1.978 176.584 174.600 0.011 0.000 1.030 198 S CA 1.695 59.900 58.200 0.007 0.000 1.002 198 S CB -0.656 62.507 63.200 -0.061 0.000 0.829 198 S HN 0.404 nan 8.310 nan 0.000 0.467 199 N N 1.946 120.637 118.700 -0.015 0.000 2.289 199 N HA -0.076 4.667 4.740 0.005 0.000 0.184 199 N C 1.550 177.071 175.510 0.019 0.000 1.016 199 N CA 1.277 54.322 53.050 -0.008 0.000 0.872 199 N CB -0.372 38.098 38.487 -0.028 0.000 0.973 199 N HN 0.500 nan 8.380 nan 0.000 0.433 200 K N -0.139 120.292 120.400 0.052 0.000 2.097 200 K HA 0.005 4.328 4.320 0.005 0.000 0.206 200 K C 0.979 177.595 176.600 0.026 0.000 1.049 200 K CA 1.338 57.655 56.287 0.049 0.000 0.933 200 K CB -0.558 31.986 32.500 0.073 0.000 0.717 200 K HN 0.195 nan 8.250 nan 0.000 0.442 201 G N 0.767 109.590 108.800 0.038 0.000 2.147 201 G HA2 -0.345 3.619 3.960 0.005 0.000 0.244 201 G HA3 -0.345 3.619 3.960 0.005 0.000 0.244 201 G C -0.604 174.297 174.900 0.002 0.000 1.005 201 G CA 0.657 45.777 45.100 0.034 0.000 0.713 201 G HN 0.589 nan 8.290 nan 0.000 0.515 202 Q N -0.228 119.562 119.800 -0.017 0.000 2.354 202 Q HA 0.614 4.957 4.340 0.005 0.000 0.244 202 Q C 0.839 176.758 176.000 -0.136 0.000 0.969 202 Q CA -0.447 55.317 55.803 -0.065 0.000 0.885 202 Q CB 1.601 30.300 28.738 -0.064 0.000 1.241 202 Q HN 1.074 nan 8.270 nan 0.000 0.461 203 V N -0.225 119.550 119.914 -0.232 0.000 2.843 203 V HA 0.269 4.392 4.120 0.005 0.000 0.305 203 V C -0.086 175.654 176.094 -0.590 0.000 1.065 203 V CA -0.617 61.440 62.300 -0.406 0.000 1.116 203 V CB 0.209 31.738 31.823 -0.490 0.000 0.968 203 V HN 0.660 nan 8.190 nan 0.000 0.487 204 I N 4.232 124.421 120.570 -0.636 0.000 2.377 204 I HA 0.461 4.635 4.170 0.005 0.000 0.293 204 I C -0.394 175.264 176.117 -0.764 0.000 0.987 204 I CA -0.459 60.460 61.300 -0.635 0.000 1.185 204 I CB 1.165 38.812 38.000 -0.588 0.000 1.341 204 I HN 0.689 nan 8.210 nan 0.000 0.455 205 Y N 5.150 125.079 120.300 -0.618 0.000 2.352 205 Y HA 0.647 5.200 4.550 0.005 0.000 0.326 205 Y C 0.546 175.922 175.900 -0.873 0.000 1.166 205 Y CA -0.604 56.914 58.100 -0.970 0.000 1.182 205 Y CB 1.249 38.568 38.460 -1.903 0.000 1.216 205 Y HN 0.480 nan 8.280 nan 0.000 0.474 206 R N 1.171 121.449 120.500 -0.370 0.000 2.626 206 R HA 0.809 5.153 4.340 0.005 0.000 0.274 206 R C -2.417 174.146 176.300 0.437 0.000 1.031 206 R CA -0.798 55.248 56.100 -0.091 0.000 0.898 206 R CB 2.195 32.263 30.300 -0.387 0.000 1.222 206 R HN 0.618 nan 8.270 nan 0.000 0.455 207 V N 2.555 122.729 119.914 0.434 0.000 2.888 207 V HA 0.469 4.592 4.120 0.005 0.000 0.309 207 V C -1.517 174.714 176.094 0.229 0.000 1.114 207 V CA -0.527 62.047 62.300 0.457 0.000 0.940 207 V CB 2.408 34.497 31.823 0.443 0.000 1.021 207 V HN 0.905 nan 8.190 nan 0.000 0.426 208 E N 4.508 124.804 120.200 0.159 0.000 2.129 208 E HA 0.734 5.087 4.350 0.005 0.000 0.268 208 E C -0.525 176.042 176.600 -0.056 0.000 0.900 208 E CA -0.421 55.924 56.400 -0.091 0.000 0.755 208 E CB 1.938 31.486 29.700 -0.254 0.000 1.117 208 E HN 0.924 nan 8.360 nan 0.000 0.410 209 A N 3.554 126.272 122.820 -0.169 0.000 2.355 209 A HA 0.545 4.868 4.320 0.005 0.000 0.324 209 A C -0.744 176.617 177.584 -0.372 0.000 1.117 209 A CA -0.624 51.220 52.037 -0.320 0.000 0.785 209 A CB 1.452 20.058 19.000 -0.656 0.000 1.254 209 A HN 0.648 nan 8.150 nan 0.000 0.453 210 E N 1.379 121.384 120.200 -0.325 0.000 2.248 210 E HA 0.576 4.929 4.350 0.005 0.000 0.267 210 E C -1.280 175.161 176.600 -0.265 0.000 0.877 210 E CA -0.498 55.758 56.400 -0.241 0.000 0.759 210 E CB 1.074 30.723 29.700 -0.085 0.000 1.182 210 E HN 0.529 nan 8.360 nan 0.000 0.418 211 F N 0.000 119.919 119.950 -0.052 0.000 2.286 211 F HA 0.000 4.530 4.527 0.005 0.000 0.279 211 F CA 0.000 58.002 58.000 0.003 0.000 1.383 211 F CB 0.000 39.008 39.000 0.014 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574