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 2i9p_1_B DATA FIRST_RESID 40 DATA SEQUENCE MPVGFIGLGN MGNPMAKNLM KHGYPLIIYD VFPDACKEFQ DAGEQVVSSP DATA SEQUENCE ADVAEKADRI ITMLPTSINA IEAYSGANGI LKKVKKGSLL IDSSTIDPAV DATA SEQUENCE SKELAKEVEK MGAVFMDAPV SGGVGAARSG NLTFMVGGVE DEFAAAQELL DATA SEQUENCE GCMGSNVVYC GAVGTGQAAK ICNNMLLAIS MIGTAEAMNL GIRLGLDPKL DATA SEQUENCE LAKILNMSSG RCWSSDTYNP VPGVMDGVPS ANNYQGGFGT TLMAKDLGLA DATA SEQUENCE QDSATSTKSP ILLGSLAHQI YRMMCAKGYS KKDFSSVFQF LREEET 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.390 176.300 0.150 0.000 1.140 40 M CA 0.000 55.357 55.300 0.095 0.000 0.988 40 M CB 0.000 32.655 32.600 0.092 0.000 1.302 41 P HA 0.520 nan 4.420 nan 0.000 0.265 41 P C -0.534 176.801 177.300 0.058 0.000 1.187 41 P CA -0.186 62.969 63.100 0.093 0.000 0.766 41 P CB 0.854 32.587 31.700 0.054 0.000 0.820 42 V N 2.390 122.330 119.914 0.044 0.000 2.540 42 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 42 V C 0.630 176.719 176.094 -0.009 0.000 1.035 42 V CA -0.597 61.676 62.300 -0.044 0.000 0.873 42 V CB 1.998 33.719 31.823 -0.170 0.000 0.992 42 V HN 0.737 nan 8.190 nan 0.000 0.428 43 G N 2.677 111.450 108.800 -0.046 0.000 2.338 43 G HA2 0.611 4.570 3.960 -0.000 0.000 0.298 43 G HA3 0.611 4.570 3.960 -0.000 0.000 0.298 43 G C -1.447 173.422 174.900 -0.052 0.000 1.140 43 G CA -0.153 44.930 45.100 -0.028 0.000 0.860 43 G HN 0.408 nan 8.290 nan 0.000 0.470 44 F N 2.323 122.219 119.950 -0.089 0.000 2.536 44 F HA 0.571 5.098 4.527 -0.000 0.000 0.322 44 F C -0.325 175.423 175.800 -0.088 0.000 1.144 44 F CA -1.250 56.687 58.000 -0.105 0.000 0.924 44 F CB 1.801 40.710 39.000 -0.150 0.000 1.181 44 F HN 0.249 nan 8.300 nan 0.000 0.438 45 I N 4.760 125.399 120.570 0.116 0.000 2.382 45 I HA 0.622 4.792 4.170 -0.000 0.000 0.286 45 I C -0.006 176.213 176.117 0.169 0.000 1.002 45 I CA -0.792 60.588 61.300 0.133 0.000 1.135 45 I CB 1.506 39.524 38.000 0.030 0.000 1.288 45 I HN 0.776 nan 8.210 nan 0.000 0.448 46 G N 6.084 114.962 108.800 0.129 0.000 3.251 46 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.680 46 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.680 46 G C -1.106 173.862 174.900 0.113 0.000 1.129 46 G CA -0.953 44.203 45.100 0.093 0.000 0.994 46 G HN 0.486 nan 8.290 nan 0.000 0.450 47 L N 3.080 124.303 121.223 0.001 0.000 2.732 47 L HA 0.576 4.916 4.340 -0.000 0.000 0.246 47 L C 1.386 178.272 176.870 0.027 0.000 1.407 47 L CA 0.571 55.383 54.840 -0.046 0.000 0.861 47 L CB 0.775 42.732 42.059 -0.171 0.000 1.161 47 L HN 0.801 nan 8.230 nan 0.000 0.510 48 G N -0.550 108.275 108.800 0.043 0.000 2.975 48 G HA2 0.081 4.041 3.960 -0.000 0.000 0.159 48 G HA3 0.081 4.041 3.960 -0.000 0.000 0.159 48 G C 0.862 175.796 174.900 0.057 0.000 1.525 48 G CA -0.189 44.941 45.100 0.050 0.000 1.075 48 G HN 0.305 nan 8.290 nan 0.000 0.574 49 N N -0.304 118.432 118.700 0.061 0.000 2.120 49 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 49 N C 2.149 177.701 175.510 0.069 0.000 1.024 49 N CA 1.196 54.285 53.050 0.065 0.000 0.852 49 N CB -0.149 38.382 38.487 0.074 0.000 1.003 49 N HN 0.204 nan 8.380 nan 0.000 0.424 50 M N -0.223 119.424 119.600 0.078 0.000 2.357 50 M HA 0.131 4.611 4.480 -0.000 0.000 0.266 50 M C 2.271 178.624 176.300 0.089 0.000 1.095 50 M CA 0.568 55.918 55.300 0.082 0.000 1.156 50 M CB -1.385 31.267 32.600 0.087 0.000 1.365 50 M HN 0.044 nan 8.290 nan 0.000 0.447 51 G N 0.965 109.818 108.800 0.088 0.000 2.418 51 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 51 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 51 G C 1.551 176.355 174.900 -0.160 0.000 1.158 51 G CA 0.828 45.939 45.100 0.018 0.000 0.771 51 G HN 0.418 nan 8.290 nan 0.000 0.545 52 N N 1.026 119.719 118.700 -0.013 0.000 2.025 52 N HA -0.087 4.653 4.740 -0.000 0.000 0.194 52 N C 0.055 175.611 175.510 0.076 0.000 1.044 52 N CA 1.888 55.000 53.050 0.104 0.000 0.851 52 N CB -0.661 37.900 38.487 0.124 0.000 1.036 52 N HN 0.198 nan 8.380 nan 0.000 0.422 53 P HA -0.089 nan 4.420 nan 0.000 0.219 53 P C 1.741 179.074 177.300 0.055 0.000 1.150 53 P CA 1.158 64.287 63.100 0.050 0.000 0.814 53 P CB -0.083 31.647 31.700 0.050 0.000 0.787 54 M N 0.061 119.690 119.600 0.047 0.000 2.065 54 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 54 M C 2.414 178.724 176.300 0.016 0.000 1.069 54 M CA 2.415 57.775 55.300 0.101 0.000 1.110 54 M CB -1.047 31.685 32.600 0.219 0.000 1.328 54 M HN -0.087 nan 8.290 nan 0.000 0.405 55 A N 0.093 122.732 122.820 -0.301 0.000 1.940 55 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 55 A C 2.071 179.675 177.584 0.033 0.000 1.176 55 A CA 1.858 53.668 52.037 -0.379 0.000 0.631 55 A CB -0.557 17.953 19.000 -0.817 0.000 0.814 55 A HN 0.442 nan 8.150 nan 0.000 0.446 56 K N -0.322 120.145 120.400 0.112 0.000 2.097 56 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 56 K C 1.626 178.297 176.600 0.118 0.000 1.050 56 K CA 1.396 57.761 56.287 0.130 0.000 0.938 56 K CB -0.164 32.379 32.500 0.071 0.000 0.718 56 K HN 0.420 nan 8.250 nan 0.000 0.442 57 N N 0.935 119.711 118.700 0.127 0.000 2.244 57 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 57 N C 1.647 177.310 175.510 0.254 0.000 1.016 57 N CA 0.872 54.023 53.050 0.169 0.000 0.866 57 N CB -0.166 38.433 38.487 0.188 0.000 0.980 57 N HN 0.133 nan 8.380 nan 0.000 0.430 58 L N 0.146 121.516 121.223 0.246 0.000 2.131 58 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 58 L C 2.071 179.146 176.870 0.341 0.000 1.092 58 L CA 0.950 55.983 54.840 0.321 0.000 0.759 58 L CB -0.322 41.870 42.059 0.221 0.000 0.903 58 L HN 0.189 nan 8.230 nan 0.000 0.435 59 M N -1.131 118.604 119.600 0.225 0.000 2.254 59 M HA -0.154 4.326 4.480 -0.000 0.000 0.265 59 M C 2.499 178.867 176.300 0.113 0.000 1.066 59 M CA 1.191 56.594 55.300 0.171 0.000 1.123 59 M CB -0.233 32.454 32.600 0.145 0.000 1.388 59 M HN -0.039 nan 8.290 nan 0.000 0.425 60 K N -0.789 119.668 120.400 0.095 0.000 2.057 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 60 K C 1.538 178.112 176.600 -0.043 0.000 1.049 60 K CA 1.511 57.801 56.287 0.005 0.000 0.931 60 K CB -0.894 31.586 32.500 -0.034 0.000 0.714 60 K HN 0.570 nan 8.250 nan 0.000 0.440 61 H N -1.585 117.530 119.070 0.075 0.000 2.555 61 H HA 0.207 4.763 4.556 -0.000 0.000 0.269 61 H C 1.123 176.392 175.328 -0.097 0.000 0.988 61 H CA 0.779 56.845 56.048 0.031 0.000 1.178 61 H CB 0.493 30.328 29.762 0.122 0.000 1.373 61 H HN 0.513 nan 8.280 nan 0.000 0.588 62 G N -0.237 108.582 108.800 0.032 0.000 2.288 62 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.205 62 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.205 62 G C -0.961 173.836 174.900 -0.172 0.000 1.071 62 G CA -0.669 44.386 45.100 -0.075 0.000 0.788 62 G HN 0.243 nan 8.290 nan 0.000 0.491 63 Y N -0.099 120.248 120.300 0.077 0.000 2.341 63 Y HA 0.549 5.099 4.550 -0.000 0.000 0.337 63 Y C -1.916 174.022 175.900 0.062 0.000 1.014 63 Y CA -2.479 55.659 58.100 0.063 0.000 1.111 63 Y CB 2.007 40.507 38.460 0.066 0.000 1.194 63 Y HN 0.057 nan 8.280 nan 0.000 0.462 64 P HA 0.141 nan 4.420 nan 0.000 0.276 64 P C -1.066 176.322 177.300 0.146 0.000 1.235 64 P CA -0.147 63.040 63.100 0.145 0.000 0.772 64 P CB 0.676 32.438 31.700 0.103 0.000 0.871 65 L N 4.336 125.632 121.223 0.121 0.000 2.325 65 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 65 L C 0.245 177.154 176.870 0.064 0.000 1.023 65 L CA -0.238 54.657 54.840 0.092 0.000 0.811 65 L CB 1.023 43.125 42.059 0.071 0.000 1.249 65 L HN 0.323 nan 8.230 nan 0.000 0.431 66 I N 4.630 125.231 120.570 0.051 0.000 2.388 66 I HA 0.280 4.450 4.170 -0.000 0.000 0.281 66 I C -0.487 175.655 176.117 0.041 0.000 1.046 66 I CA -0.452 60.873 61.300 0.042 0.000 1.187 66 I CB 0.710 38.729 38.000 0.032 0.000 1.351 66 I HN 0.283 nan 8.210 nan 0.000 0.472 67 I N 6.317 126.899 120.570 0.020 0.000 2.472 67 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 67 I C -0.488 175.686 176.117 0.096 0.000 1.016 67 I CA -0.391 60.897 61.300 -0.020 0.000 1.348 67 I CB 0.890 38.798 38.000 -0.153 0.000 1.417 67 I HN 0.420 nan 8.210 nan 0.000 0.521 68 Y N 4.523 124.795 120.300 -0.047 0.000 2.519 68 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 68 Y C -1.590 174.298 175.900 -0.021 0.000 1.089 68 Y CA -0.943 57.139 58.100 -0.029 0.000 1.025 68 Y CB 1.682 40.124 38.460 -0.029 0.000 1.318 68 Y HN 0.603 nan 8.280 nan 0.000 0.452 69 D N 3.578 123.349 120.400 -1.047 0.000 2.977 69 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 69 D C -0.227 175.561 176.300 -0.852 0.000 1.267 69 D CA -0.350 53.195 54.000 -0.759 0.000 0.884 69 D CB 2.648 43.265 40.800 -0.305 0.000 1.667 69 D HN 0.531 nan 8.370 nan 0.000 0.536 70 V N 4.271 123.861 119.914 -0.540 0.000 2.594 70 V HA 0.034 4.154 4.120 -0.000 0.000 0.253 70 V C 0.611 176.623 176.094 -0.136 0.000 1.069 70 V CA 1.107 63.268 62.300 -0.232 0.000 1.082 70 V CB -0.471 31.324 31.823 -0.045 0.000 0.680 70 V HN 0.442 nan 8.190 nan 0.000 0.469 71 F N 2.975 122.847 119.950 -0.130 0.000 2.375 71 F HA 0.487 5.014 4.527 -0.000 0.000 0.362 71 F C -1.087 174.664 175.800 -0.082 0.000 1.129 71 F CA -2.678 55.279 58.000 -0.072 0.000 1.154 71 F CB 1.516 40.492 39.000 -0.040 0.000 1.205 71 F HN 0.064 nan 8.300 nan 0.000 0.513 72 P HA -0.116 nan 4.420 nan 0.000 0.222 72 P C 0.893 178.186 177.300 -0.011 0.000 1.153 72 P CA 1.071 64.145 63.100 -0.043 0.000 0.798 72 P CB 0.365 32.056 31.700 -0.014 0.000 0.796 73 D N 0.886 121.284 120.400 -0.005 0.000 2.133 73 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 73 D C 2.107 178.420 176.300 0.022 0.000 0.997 73 D CA 1.688 55.693 54.000 0.008 0.000 0.840 73 D CB -0.763 40.040 40.800 0.004 0.000 0.947 73 D HN 0.112 nan 8.370 nan 0.000 0.452 74 A N 0.075 122.906 122.820 0.018 0.000 2.076 74 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 74 A C 2.422 180.084 177.584 0.130 0.000 1.160 74 A CA 1.213 53.281 52.037 0.052 0.000 0.653 74 A CB -0.694 18.318 19.000 0.020 0.000 0.801 74 A HN 0.361 nan 8.150 nan 0.000 0.455 75 C N -1.565 117.793 119.300 0.097 0.000 2.512 75 C HA 0.205 4.665 4.460 -0.000 0.000 0.276 75 C C 3.215 178.326 174.990 0.203 0.000 1.368 75 C CA 0.921 60.047 59.018 0.180 0.000 1.755 75 C CB -0.708 27.070 27.740 0.063 0.000 2.008 75 C HN 0.762 nan 8.230 nan 0.000 0.511 76 K N 1.303 121.760 120.400 0.095 0.000 2.107 76 K HA -0.301 4.019 4.320 -0.000 0.000 0.211 76 K C 1.711 178.323 176.600 0.020 0.000 1.049 76 K CA 2.358 58.675 56.287 0.050 0.000 0.927 76 K CB -1.041 31.471 32.500 0.019 0.000 0.714 76 K HN 0.756 nan 8.250 nan 0.000 0.452 77 E N -1.476 118.701 120.200 -0.038 0.000 2.153 77 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 77 E C 1.784 178.222 176.600 -0.269 0.000 0.988 77 E CA 1.316 57.592 56.400 -0.206 0.000 0.811 77 E CB -0.179 29.297 29.700 -0.374 0.000 0.746 77 E HN 0.725 nan 8.360 nan 0.000 0.466 78 F N 0.411 120.350 119.950 -0.018 0.000 2.335 78 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 78 F C 2.571 178.372 175.800 0.001 0.000 1.091 78 F CA 0.690 58.683 58.000 -0.012 0.000 1.399 78 F CB -0.161 38.828 39.000 -0.018 0.000 1.067 78 F HN 0.028 nan 8.300 nan 0.000 0.520 79 Q N 0.582 120.481 119.800 0.166 0.000 2.226 79 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 79 Q C 1.120 177.153 176.000 0.055 0.000 0.975 79 Q CA 1.769 57.631 55.803 0.098 0.000 0.866 79 Q CB -0.037 28.746 28.738 0.075 0.000 0.915 79 Q HN 0.318 nan 8.270 nan 0.000 0.440 80 D N -0.078 120.337 120.400 0.025 0.000 2.194 80 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 80 D C 1.462 177.760 176.300 -0.002 0.000 0.964 80 D CA 1.113 55.112 54.000 -0.002 0.000 0.846 80 D CB -0.178 40.604 40.800 -0.031 0.000 0.962 80 D HN 0.345 nan 8.370 nan 0.000 0.490 81 A N -0.103 122.715 122.820 -0.002 0.000 2.168 81 A HA 0.332 4.652 4.320 -0.000 0.000 0.215 81 A C 1.854 179.462 177.584 0.039 0.000 1.152 81 A CA 1.483 53.524 52.037 0.007 0.000 0.716 81 A CB -0.266 18.735 19.000 0.002 0.000 0.794 81 A HN 0.309 nan 8.150 nan 0.000 0.465 82 G N -1.432 107.399 108.800 0.052 0.000 2.184 82 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.206 82 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.206 82 G C -0.152 174.791 174.900 0.071 0.000 0.995 82 G CA 0.102 45.234 45.100 0.053 0.000 0.651 82 G HN 0.436 nan 8.290 nan 0.000 0.511 83 E N 0.478 120.739 120.200 0.102 0.000 2.349 83 E HA 0.384 4.734 4.350 -0.000 0.000 0.262 83 E C 0.240 176.896 176.600 0.093 0.000 1.088 83 E CA -0.441 56.026 56.400 0.112 0.000 0.899 83 E CB 0.895 30.694 29.700 0.166 0.000 1.044 83 E HN 0.513 nan 8.360 nan 0.000 0.420 84 Q N 1.206 121.051 119.800 0.075 0.000 2.296 84 Q HA 0.312 4.652 4.340 -0.000 0.000 0.257 84 Q C -1.070 174.969 176.000 0.065 0.000 0.942 84 Q CA -0.510 55.330 55.803 0.063 0.000 0.939 84 Q CB 0.932 29.701 28.738 0.050 0.000 1.198 84 Q HN 0.217 nan 8.270 nan 0.000 0.429 85 V N 5.119 125.075 119.914 0.071 0.000 2.481 85 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 85 V C 0.264 176.411 176.094 0.088 0.000 1.042 85 V CA -0.577 61.772 62.300 0.082 0.000 0.928 85 V CB 1.060 32.933 31.823 0.083 0.000 0.986 85 V HN 0.678 nan 8.190 nan 0.000 0.462 86 V N 1.718 121.706 119.914 0.123 0.000 3.166 86 V HA 0.654 4.774 4.120 -0.000 0.000 0.317 86 V C 0.823 177.015 176.094 0.163 0.000 1.136 86 V CA 0.125 62.483 62.300 0.097 0.000 1.035 86 V CB 1.956 33.800 31.823 0.036 0.000 1.110 86 V HN 0.849 nan 8.190 nan 0.000 0.450 87 S N 0.031 115.767 115.700 0.060 0.000 2.558 87 S HA 0.330 4.800 4.470 -0.000 0.000 0.217 87 S C 0.647 175.181 174.600 -0.109 0.000 0.975 87 S CA 0.358 58.601 58.200 0.071 0.000 0.912 87 S CB -0.799 62.419 63.200 0.031 0.000 0.776 87 S HN 1.903 nan 8.310 nan 0.000 0.526 88 S N -0.844 114.563 115.700 -0.487 0.000 2.615 88 S HA 0.512 4.982 4.470 -0.000 0.000 0.268 88 S C -3.046 170.989 174.600 -0.942 0.000 1.146 88 S CA -1.094 56.528 58.200 -0.964 0.000 0.818 88 S CB 0.938 63.895 63.200 -0.405 0.000 1.111 88 S HN -0.072 nan 8.310 nan 0.000 0.465 89 P HA -0.001 nan 4.420 nan 0.000 0.215 89 P C 1.721 178.875 177.300 -0.242 0.000 1.157 89 P CA 2.337 65.206 63.100 -0.385 0.000 0.868 89 P CB -0.327 31.211 31.700 -0.270 0.000 0.788 90 A N -0.056 122.639 122.820 -0.208 0.000 1.917 90 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 90 A C 1.920 179.435 177.584 -0.114 0.000 1.182 90 A CA 2.461 54.421 52.037 -0.128 0.000 0.633 90 A CB -1.665 17.273 19.000 -0.103 0.000 0.819 90 A HN 0.121 nan 8.150 nan 0.000 0.448 91 D N -0.981 119.333 120.400 -0.143 0.000 2.269 91 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 91 D C 1.893 178.147 176.300 -0.077 0.000 0.963 91 D CA 0.847 54.787 54.000 -0.099 0.000 0.864 91 D CB -0.048 40.694 40.800 -0.097 0.000 0.936 91 D HN 0.240 nan 8.370 nan 0.000 0.505 92 V N 0.885 120.739 119.914 -0.100 0.000 2.270 92 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 92 V C 2.476 178.539 176.094 -0.052 0.000 1.043 92 V CA 1.728 63.993 62.300 -0.059 0.000 1.014 92 V CB -0.836 30.952 31.823 -0.058 0.000 0.645 92 V HN 0.203 nan 8.190 nan 0.000 0.447 93 A N -0.109 122.672 122.820 -0.065 0.000 1.940 93 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 93 A C 2.251 179.816 177.584 -0.031 0.000 1.176 93 A CA 2.107 54.118 52.037 -0.045 0.000 0.631 93 A CB -0.577 18.397 19.000 -0.043 0.000 0.814 93 A HN 0.667 nan 8.150 nan 0.000 0.446 94 E N -0.772 119.407 120.200 -0.034 0.000 2.268 94 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 94 E C 1.429 178.020 176.600 -0.015 0.000 0.995 94 E CA 1.140 57.526 56.400 -0.023 0.000 0.836 94 E CB 0.074 29.758 29.700 -0.027 0.000 0.763 94 E HN 0.412 nan 8.360 nan 0.000 0.491 95 K N -0.785 119.607 120.400 -0.015 0.000 2.412 95 K HA 0.270 4.590 4.320 -0.000 0.000 0.202 95 K C -0.379 176.219 176.600 -0.002 0.000 1.102 95 K CA 0.326 56.610 56.287 -0.004 0.000 1.027 95 K CB 1.677 34.177 32.500 0.001 0.000 0.931 95 K HN 0.019 nan 8.250 nan 0.000 0.557 96 A N 0.990 123.804 122.820 -0.010 0.000 2.304 96 A HA 0.482 4.802 4.320 -0.000 0.000 0.314 96 A C 0.596 178.169 177.584 -0.018 0.000 1.187 96 A CA 0.133 52.163 52.037 -0.012 0.000 0.810 96 A CB 0.773 19.761 19.000 -0.021 0.000 1.183 96 A HN 0.232 nan 8.150 nan 0.000 0.487 97 D N 2.053 122.444 120.400 -0.014 0.000 2.224 97 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 97 D C 0.826 177.107 176.300 -0.032 0.000 0.965 97 D CA 1.539 55.529 54.000 -0.016 0.000 0.852 97 D CB -0.114 40.681 40.800 -0.008 0.000 0.947 97 D HN 0.799 nan 8.370 nan 0.000 0.494 98 R N -0.857 119.611 120.500 -0.053 0.000 2.564 98 R HA 0.690 5.030 4.340 -0.000 0.000 0.284 98 R C -1.733 174.497 176.300 -0.117 0.000 1.031 98 R CA -0.642 55.408 56.100 -0.084 0.000 0.904 98 R CB 1.405 31.641 30.300 -0.106 0.000 1.199 98 R HN 0.206 nan 8.270 nan 0.000 0.443 99 I N 3.803 124.297 120.570 -0.127 0.000 2.689 99 I HA 0.526 4.696 4.170 -0.000 0.000 0.299 99 I C -0.216 175.752 176.117 -0.248 0.000 1.059 99 I CA -1.363 59.836 61.300 -0.168 0.000 1.055 99 I CB 2.379 40.305 38.000 -0.124 0.000 1.243 99 I HN 0.508 nan 8.210 nan 0.000 0.425 100 I N 3.184 123.505 120.570 -0.414 0.000 2.569 100 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 100 I C -0.590 175.152 176.117 -0.625 0.000 1.028 100 I CA -0.543 60.416 61.300 -0.569 0.000 1.082 100 I CB 2.447 39.931 38.000 -0.860 0.000 1.264 100 I HN 0.549 nan 8.210 nan 0.000 0.429 101 T N 2.687 117.026 114.554 -0.359 0.000 2.847 101 T HA 0.546 4.895 4.350 -0.000 0.000 0.291 101 T C -0.573 174.098 174.700 -0.049 0.000 0.998 101 T CA -0.591 61.396 62.100 -0.188 0.000 0.967 101 T CB 1.666 70.482 68.868 -0.087 0.000 0.954 101 T HN 0.433 nan 8.240 nan 0.000 0.441 102 M N 4.815 124.448 119.600 0.055 0.000 2.325 102 M HA 0.517 4.997 4.480 -0.000 0.000 0.305 102 M C -1.719 174.657 176.300 0.127 0.000 1.047 102 M CA -0.992 54.395 55.300 0.145 0.000 0.981 102 M CB -0.528 32.241 32.600 0.282 0.000 1.307 102 M HN 0.659 nan 8.290 nan 0.000 0.418 103 L N 3.551 124.835 121.223 0.101 0.000 2.332 103 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 103 L C -1.549 175.370 176.870 0.080 0.000 1.016 103 L CA -1.994 52.899 54.840 0.088 0.000 0.809 103 L CB 0.889 43.002 42.059 0.090 0.000 1.280 103 L HN 0.318 nan 8.230 nan 0.000 0.447 104 P HA -0.056 nan 4.420 nan 0.000 0.213 104 P C 0.314 177.648 177.300 0.057 0.000 1.170 104 P CA 1.019 64.154 63.100 0.058 0.000 0.893 104 P CB 0.264 31.991 31.700 0.046 0.000 0.784 105 T N -4.178 110.410 114.554 0.057 0.000 2.681 105 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 105 T C 1.087 175.823 174.700 0.060 0.000 1.157 105 T CA -0.146 61.985 62.100 0.052 0.000 1.025 105 T CB 0.427 69.317 68.868 0.038 0.000 1.441 105 T HN -0.274 nan 8.240 nan 0.000 0.504 106 S N 0.749 116.478 115.700 0.049 0.000 2.380 106 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 106 S C 2.101 176.735 174.600 0.056 0.000 1.050 106 S CA 2.407 60.637 58.200 0.049 0.000 1.100 106 S CB -1.017 62.199 63.200 0.027 0.000 0.984 106 S HN 0.732 nan 8.310 nan 0.000 0.434 107 I N 1.125 121.723 120.570 0.046 0.000 2.335 107 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 107 I C 1.663 177.818 176.117 0.063 0.000 1.129 107 I CA 1.842 63.170 61.300 0.047 0.000 1.402 107 I CB -0.840 37.182 38.000 0.037 0.000 1.069 107 I HN 0.172 nan 8.210 nan 0.000 0.424 108 N N 2.023 120.765 118.700 0.070 0.000 2.106 108 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 108 N C 2.099 177.677 175.510 0.114 0.000 1.029 108 N CA 1.631 54.729 53.050 0.080 0.000 0.848 108 N CB -0.348 38.183 38.487 0.073 0.000 1.007 108 N HN 0.494 nan 8.380 nan 0.000 0.423 109 A N 1.042 123.953 122.820 0.152 0.000 1.873 109 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 109 A C 2.184 179.945 177.584 0.295 0.000 1.186 109 A CA 0.954 53.159 52.037 0.280 0.000 0.616 109 A CB -0.755 18.422 19.000 0.295 0.000 0.823 109 A HN 0.206 nan 8.150 nan 0.000 0.442 110 I N -0.528 120.133 120.570 0.152 0.000 2.151 110 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 110 I C 2.617 178.802 176.117 0.112 0.000 1.080 110 I CA 2.031 63.392 61.300 0.102 0.000 1.339 110 I CB -0.224 37.802 38.000 0.044 0.000 1.039 110 I HN 0.509 nan 8.210 nan 0.000 0.409 111 E N 1.323 121.579 120.200 0.094 0.000 2.028 111 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 111 E C 2.119 178.760 176.600 0.068 0.000 0.988 111 E CA 1.750 58.192 56.400 0.070 0.000 0.799 111 E CB -0.282 29.454 29.700 0.060 0.000 0.755 111 E HN 0.381 nan 8.360 nan 0.000 0.447 112 A N -0.731 122.130 122.820 0.067 0.000 1.948 112 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 112 A C 1.990 179.513 177.584 -0.102 0.000 1.177 112 A CA 1.835 53.857 52.037 -0.025 0.000 0.636 112 A CB -0.841 18.114 19.000 -0.075 0.000 0.815 112 A HN 0.474 nan 8.150 nan 0.000 0.449 113 Y N -0.453 119.857 120.300 0.017 0.000 2.222 113 Y HA 0.006 4.556 4.550 -0.000 0.000 0.290 113 Y C 2.840 178.730 175.900 -0.017 0.000 1.123 113 Y CA 1.486 59.588 58.100 0.003 0.000 1.120 113 Y CB -0.187 38.275 38.460 0.003 0.000 1.060 113 Y HN 0.222 nan 8.280 nan 0.000 0.508 114 S N -0.152 115.642 115.700 0.158 0.000 2.558 114 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 114 S C 1.216 175.838 174.600 0.037 0.000 0.975 114 S CA 0.296 58.537 58.200 0.067 0.000 0.912 114 S CB -0.647 62.574 63.200 0.036 0.000 0.776 114 S HN 0.415 nan 8.310 nan 0.000 0.526 115 G N 0.937 109.758 108.800 0.036 0.000 2.690 115 G HA2 0.380 4.339 3.960 -0.000 0.000 0.239 115 G HA3 0.380 4.339 3.960 -0.000 0.000 0.239 115 G C 1.113 176.013 174.900 0.000 0.000 1.233 115 G CA -0.076 45.034 45.100 0.016 0.000 0.847 115 G HN 0.286 nan 8.290 nan 0.000 0.588 116 A N 0.589 123.408 122.820 -0.002 0.000 1.917 116 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 116 A C 1.638 179.209 177.584 -0.021 0.000 1.182 116 A CA 1.492 53.523 52.037 -0.009 0.000 0.633 116 A CB -0.213 18.784 19.000 -0.005 0.000 0.819 116 A HN 0.667 nan 8.150 nan 0.000 0.448 117 N N -0.120 118.559 118.700 -0.035 0.000 2.535 117 N HA 0.249 4.989 4.740 -0.000 0.000 0.294 117 N C 0.323 175.778 175.510 -0.092 0.000 1.408 117 N CA 0.336 53.347 53.050 -0.064 0.000 0.927 117 N CB 0.827 39.268 38.487 -0.077 0.000 1.276 117 N HN 0.389 nan 8.380 nan 0.000 0.505 118 G N 0.181 108.946 108.800 -0.059 0.000 2.557 118 G HA2 0.334 4.294 3.960 -0.000 0.000 0.292 118 G HA3 0.334 4.294 3.960 -0.000 0.000 0.292 118 G C 1.248 176.108 174.900 -0.066 0.000 1.237 118 G CA -0.585 44.477 45.100 -0.062 0.000 0.978 118 G HN 0.081 nan 8.290 nan 0.000 0.498 119 I N 0.323 120.848 120.570 -0.075 0.000 2.163 119 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 119 I C 3.224 179.345 176.117 0.008 0.000 1.085 119 I CA 1.539 62.804 61.300 -0.058 0.000 1.347 119 I CB -0.600 37.347 38.000 -0.088 0.000 1.044 119 I HN 0.413 nan 8.210 nan 0.000 0.408 120 L N 0.886 122.142 121.223 0.055 0.000 2.450 120 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 120 L C 2.832 179.712 176.870 0.016 0.000 1.149 120 L CA 2.343 57.214 54.840 0.051 0.000 0.816 120 L CB -2.332 39.763 42.059 0.060 0.000 0.932 120 L HN 0.448 nan 8.230 nan 0.000 0.449 121 K N 0.045 120.445 120.400 -0.000 0.000 2.217 121 K HA 0.236 4.556 4.320 -0.000 0.000 0.202 121 K C 2.038 178.629 176.600 -0.014 0.000 1.051 121 K CA 1.770 58.050 56.287 -0.011 0.000 0.952 121 K CB -0.673 31.814 32.500 -0.022 0.000 0.736 121 K HN 0.994 nan 8.250 nan 0.000 0.453 122 K N -0.135 120.255 120.400 -0.017 0.000 2.589 122 K HA 0.521 4.841 4.320 -0.000 0.000 0.198 122 K C 0.103 176.696 176.600 -0.011 0.000 1.114 122 K CA 0.345 56.622 56.287 -0.017 0.000 1.070 122 K CB -0.289 32.195 32.500 -0.027 0.000 0.860 122 K HN 0.437 nan 8.250 nan 0.000 0.536 123 V N 1.533 121.447 119.914 -0.000 0.000 2.740 123 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 123 V C 0.008 176.106 176.094 0.007 0.000 1.054 123 V CA -0.065 62.240 62.300 0.009 0.000 1.106 123 V CB 1.201 33.045 31.823 0.035 0.000 0.957 123 V HN 0.399 nan 8.190 nan 0.000 0.486 124 K N 3.987 124.390 120.400 0.005 0.000 2.095 124 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 124 K C -0.137 176.466 176.600 0.006 0.000 0.977 124 K CA -0.633 55.656 56.287 0.003 0.000 0.900 124 K CB 1.709 34.209 32.500 -0.001 0.000 1.060 124 K HN 0.838 nan 8.250 nan 0.000 0.449 125 K N 0.241 120.643 120.400 0.004 0.000 2.550 125 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 125 K C 1.441 178.043 176.600 0.004 0.000 0.987 125 K CA 0.826 57.116 56.287 0.004 0.000 1.048 125 K CB -0.352 32.149 32.500 0.002 0.000 0.879 125 K HN 1.213 nan 8.250 nan 0.000 0.491 126 G N 1.264 110.067 108.800 0.005 0.000 2.166 126 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 126 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 126 G C 0.326 175.226 174.900 0.001 0.000 0.986 126 G CA 0.497 45.599 45.100 0.003 0.000 0.683 126 G HN 0.690 nan 8.290 nan 0.000 0.527 127 S N -0.703 115.000 115.700 0.006 0.000 2.585 127 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 127 S C 0.149 174.749 174.600 0.001 0.000 1.339 127 S CA -0.222 57.979 58.200 0.001 0.000 1.028 127 S CB 1.327 64.532 63.200 0.009 0.000 0.906 127 S HN 0.678 nan 8.310 nan 0.000 0.528 128 L N 4.499 125.709 121.223 -0.022 0.000 2.277 128 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 128 L C -1.144 175.697 176.870 -0.048 0.000 1.028 128 L CA -0.021 54.794 54.840 -0.042 0.000 0.835 128 L CB 0.039 42.050 42.059 -0.079 0.000 1.215 128 L HN 0.513 nan 8.230 nan 0.000 0.425 129 L N 6.449 127.668 121.223 -0.007 0.000 2.282 129 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 129 L C -0.455 176.328 176.870 -0.146 0.000 1.033 129 L CA -0.456 54.398 54.840 0.023 0.000 0.807 129 L CB 1.504 43.723 42.059 0.266 0.000 1.209 129 L HN 0.490 nan 8.230 nan 0.000 0.423 130 I N 2.332 122.790 120.570 -0.188 0.000 2.418 130 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 130 I C -0.836 175.145 176.117 -0.228 0.000 1.008 130 I CA -0.431 60.683 61.300 -0.310 0.000 1.104 130 I CB 2.272 40.095 38.000 -0.295 0.000 1.264 130 I HN 0.516 nan 8.210 nan 0.000 0.438 131 D N 3.828 124.050 120.400 -0.296 0.000 2.412 131 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 131 D C 0.295 176.564 176.300 -0.051 0.000 1.093 131 D CA -0.016 53.951 54.000 -0.056 0.000 0.850 131 D CB 1.276 42.130 40.800 0.090 0.000 1.046 131 D HN 0.313 nan 8.370 nan 0.000 0.507 132 S N 1.251 116.952 115.700 0.002 0.000 2.597 132 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 132 S C 0.382 175.033 174.600 0.085 0.000 0.955 132 S CA -0.471 57.778 58.200 0.081 0.000 0.933 132 S CB 0.115 63.428 63.200 0.189 0.000 0.788 132 S HN 0.444 nan 8.310 nan 0.000 0.488 133 S N 2.148 117.897 115.700 0.082 0.000 2.576 133 S HA 0.142 4.612 4.470 -0.000 0.000 0.272 133 S C 0.398 175.035 174.600 0.062 0.000 1.352 133 S CA -0.085 58.166 58.200 0.084 0.000 1.021 133 S CB 0.481 63.746 63.200 0.107 0.000 0.887 133 S HN 0.271 nan 8.310 nan 0.000 0.542 134 T N 2.880 117.464 114.554 0.049 0.000 2.762 134 T HA 0.563 4.913 4.350 -0.000 0.000 0.303 134 T C 0.193 174.913 174.700 0.033 0.000 0.977 134 T CA -0.400 61.716 62.100 0.027 0.000 0.961 134 T CB -0.719 68.156 68.868 0.012 0.000 0.944 134 T HN 0.569 nan 8.240 nan 0.000 0.481 135 I N -1.028 119.562 120.570 0.033 0.000 3.343 135 I HA 0.610 4.780 4.170 -0.000 0.000 0.315 135 I C -0.709 175.417 176.117 0.015 0.000 1.153 135 I CA -1.360 59.959 61.300 0.032 0.000 0.952 135 I CB 1.688 39.721 38.000 0.056 0.000 1.287 135 I HN 0.215 nan 8.210 nan 0.000 0.472 136 D N 2.561 122.965 120.400 0.007 0.000 2.493 136 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 136 D C -1.789 174.510 176.300 -0.002 0.000 1.142 136 D CA -0.953 53.043 54.000 -0.006 0.000 0.872 136 D CB 1.708 42.502 40.800 -0.010 0.000 1.173 136 D HN 0.318 nan 8.370 nan 0.000 0.467 137 P HA -0.141 nan 4.420 nan 0.000 0.215 137 P C 1.036 178.328 177.300 -0.013 0.000 1.153 137 P CA 1.469 64.566 63.100 -0.005 0.000 0.853 137 P CB 0.079 31.769 31.700 -0.016 0.000 0.788 138 A N -0.528 122.278 122.820 -0.023 0.000 1.948 138 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 138 A C 2.345 179.900 177.584 -0.048 0.000 1.177 138 A CA 2.142 54.159 52.037 -0.033 0.000 0.636 138 A CB -1.811 17.171 19.000 -0.030 0.000 0.815 138 A HN 0.083 nan 8.150 nan 0.000 0.449 139 V N -0.388 119.501 119.914 -0.042 0.000 2.548 139 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 139 V C 2.726 178.754 176.094 -0.110 0.000 1.055 139 V CA 2.058 64.319 62.300 -0.065 0.000 1.065 139 V CB -0.642 31.160 31.823 -0.034 0.000 0.681 139 V HN 0.571 nan 8.190 nan 0.000 0.462 140 S N -0.091 115.579 115.700 -0.049 0.000 2.359 140 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 140 S C 1.995 176.500 174.600 -0.159 0.000 1.035 140 S CA 1.676 59.864 58.200 -0.020 0.000 1.018 140 S CB -0.270 63.020 63.200 0.149 0.000 0.876 140 S HN 0.596 nan 8.310 nan 0.000 0.448 141 K N 1.005 121.350 120.400 -0.091 0.000 2.057 141 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 141 K C 2.233 178.724 176.600 -0.183 0.000 1.049 141 K CA 1.324 57.548 56.287 -0.105 0.000 0.931 141 K CB -0.171 32.295 32.500 -0.057 0.000 0.714 141 K HN 0.401 nan 8.250 nan 0.000 0.440 142 E N 0.862 120.956 120.200 -0.178 0.000 2.058 142 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 142 E C 2.050 178.476 176.600 -0.289 0.000 0.997 142 E CA 1.123 57.413 56.400 -0.185 0.000 0.801 142 E CB -0.095 29.523 29.700 -0.136 0.000 0.746 142 E HN 0.219 nan 8.360 nan 0.000 0.450 143 L N 0.355 121.303 121.223 -0.459 0.000 2.046 143 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 143 L C 2.612 178.985 176.870 -0.827 0.000 1.077 143 L CA 0.978 55.384 54.840 -0.723 0.000 0.747 143 L CB -0.536 40.843 42.059 -1.132 0.000 0.896 143 L HN 0.165 nan 8.230 nan 0.000 0.432 144 A N 0.645 122.941 122.820 -0.873 0.000 1.908 144 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 144 A C 2.657 180.108 177.584 -0.221 0.000 1.181 144 A CA 2.711 54.472 52.037 -0.461 0.000 0.627 144 A CB -0.796 18.119 19.000 -0.143 0.000 0.818 144 A HN 0.373 nan 8.150 nan 0.000 0.445 145 K N -0.562 119.721 120.400 -0.196 0.000 2.057 145 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 145 K C 1.892 178.423 176.600 -0.116 0.000 1.049 145 K CA 2.008 58.223 56.287 -0.120 0.000 0.931 145 K CB -1.091 31.349 32.500 -0.101 0.000 0.714 145 K HN 0.545 nan 8.250 nan 0.000 0.440 146 E N -0.033 120.072 120.200 -0.158 0.000 2.152 146 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 146 E C 2.295 178.838 176.600 -0.095 0.000 0.983 146 E CA 1.031 57.359 56.400 -0.119 0.000 0.818 146 E CB -0.307 29.317 29.700 -0.126 0.000 0.758 146 E HN 0.517 nan 8.360 nan 0.000 0.467 147 V N 1.233 121.070 119.914 -0.128 0.000 2.323 147 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 147 V C 2.268 178.355 176.094 -0.011 0.000 1.041 147 V CA 1.843 64.118 62.300 -0.042 0.000 1.025 147 V CB -0.552 31.273 31.823 0.003 0.000 0.656 147 V HN 0.411 nan 8.190 nan 0.000 0.451 148 E N 0.119 120.306 120.200 -0.022 0.000 2.204 148 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 148 E C 2.181 178.774 176.600 -0.011 0.000 0.989 148 E CA 0.808 57.205 56.400 -0.004 0.000 0.824 148 E CB -0.124 29.575 29.700 -0.002 0.000 0.756 148 E HN 0.508 nan 8.360 nan 0.000 0.477 149 K N 0.463 120.848 120.400 -0.024 0.000 2.097 149 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 149 K C 1.755 178.348 176.600 -0.011 0.000 1.049 149 K CA 0.932 57.207 56.287 -0.020 0.000 0.933 149 K CB 0.147 32.629 32.500 -0.029 0.000 0.717 149 K HN 0.056 nan 8.250 nan 0.000 0.442 150 M N -0.198 119.398 119.600 -0.007 0.000 2.618 150 M HA 0.057 4.537 4.480 -0.000 0.000 0.240 150 M C 0.723 177.026 176.300 0.006 0.000 1.123 150 M CA 0.874 56.174 55.300 0.001 0.000 1.060 150 M CB 0.141 32.746 32.600 0.008 0.000 1.535 150 M HN 0.438 nan 8.290 nan 0.000 0.507 151 G N 1.266 110.069 108.800 0.006 0.000 2.198 151 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.257 151 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.257 151 G C 0.142 175.051 174.900 0.014 0.000 1.042 151 G CA 0.344 45.449 45.100 0.008 0.000 0.791 151 G HN 0.728 nan 8.290 nan 0.000 0.502 152 A N -1.517 121.317 122.820 0.024 0.000 2.347 152 A HA 0.970 5.290 4.320 -0.000 0.000 0.301 152 A C -0.160 177.452 177.584 0.047 0.000 1.163 152 A CA -0.274 51.784 52.037 0.035 0.000 0.860 152 A CB 1.934 20.965 19.000 0.052 0.000 1.367 152 A HN 1.197 nan 8.150 nan 0.000 0.461 153 V N 0.086 120.033 119.914 0.055 0.000 2.555 153 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 153 V C -1.053 175.114 176.094 0.121 0.000 1.038 153 V CA -0.259 62.084 62.300 0.071 0.000 0.887 153 V CB 1.351 33.194 31.823 0.032 0.000 0.991 153 V HN 0.746 nan 8.190 nan 0.000 0.434 154 F N 5.291 125.225 119.950 -0.027 0.000 2.508 154 F HA 0.825 5.352 4.527 -0.000 0.000 0.325 154 F C -0.446 175.337 175.800 -0.029 0.000 1.090 154 F CA -0.720 57.253 58.000 -0.044 0.000 0.945 154 F CB 1.810 40.753 39.000 -0.095 0.000 1.156 154 F HN 0.356 nan 8.300 nan 0.000 0.463 155 M N 5.943 125.106 119.600 -0.728 0.000 2.238 155 M HA 0.197 4.677 4.480 -0.000 0.000 0.278 155 M C -1.664 174.238 176.300 -0.663 0.000 1.040 155 M CA -0.921 54.101 55.300 -0.464 0.000 0.969 155 M CB 2.003 34.479 32.600 -0.206 0.000 1.694 155 M HN 0.577 nan 8.290 nan 0.000 0.472 156 D N 2.480 122.658 120.400 -0.369 0.000 2.390 156 D HA 0.368 5.008 4.640 -0.000 0.000 0.249 156 D C -0.251 175.992 176.300 -0.095 0.000 1.144 156 D CA -0.337 53.546 54.000 -0.195 0.000 0.880 156 D CB 1.430 42.229 40.800 -0.001 0.000 1.182 156 D HN 0.666 nan 8.370 nan 0.000 0.451 157 A N 3.343 126.132 122.820 -0.052 0.000 3.365 157 A HA 0.353 4.673 4.320 -0.000 0.000 0.258 157 A C -2.615 175.071 177.584 0.170 0.000 0.964 157 A CA -1.035 51.041 52.037 0.065 0.000 0.988 157 A CB 0.478 19.472 19.000 -0.010 0.000 1.193 157 A HN 0.463 nan 8.150 nan 0.000 0.508 158 P HA 0.294 nan 4.420 nan 0.000 0.271 158 P C 0.133 177.427 177.300 -0.009 0.000 1.233 158 P CA 0.273 63.398 63.100 0.041 0.000 0.789 158 P CB 1.252 32.949 31.700 -0.006 0.000 0.951 159 V N -3.352 116.492 119.914 -0.117 0.000 2.680 159 V HA 0.859 4.979 4.120 -0.000 0.000 0.309 159 V C -0.373 175.559 176.094 -0.271 0.000 1.052 159 V CA -0.674 61.448 62.300 -0.295 0.000 0.908 159 V CB 1.000 32.567 31.823 -0.425 0.000 1.001 159 V HN 0.753 nan 8.190 nan 0.000 0.431 160 S N 2.243 117.764 115.700 -0.299 0.000 2.509 160 S HA 0.957 5.427 4.470 -0.000 0.000 0.297 160 S C 0.420 174.858 174.600 -0.269 0.000 1.118 160 S CA -0.371 57.651 58.200 -0.296 0.000 1.074 160 S CB 0.964 63.999 63.200 -0.274 0.000 1.038 160 S HN 2.770 nan 8.310 nan 0.000 0.498 161 G N -0.062 108.581 108.800 -0.261 0.000 2.650 161 G HA2 0.498 4.458 3.960 -0.000 0.000 0.686 161 G HA3 0.498 4.458 3.960 -0.000 0.000 0.686 161 G C 0.081 174.903 174.900 -0.129 0.000 1.205 161 G CA -0.077 44.927 45.100 -0.161 0.000 0.781 161 G HN 1.598 nan 8.290 nan 0.000 0.648 162 G N -1.282 107.498 108.800 -0.033 0.000 2.782 162 G HA2 0.662 4.622 3.960 -0.000 0.000 0.201 162 G HA3 0.662 4.622 3.960 -0.000 0.000 0.201 162 G C 1.393 176.327 174.900 0.056 0.000 1.374 162 G CA 0.580 45.702 45.100 0.036 0.000 1.039 162 G HN 1.454 nan 8.290 nan 0.000 0.576 163 V N 1.065 121.036 119.914 0.095 0.000 2.469 163 V HA -0.091 4.028 4.120 -0.000 0.000 0.251 163 V C 2.996 179.130 176.094 0.067 0.000 1.064 163 V CA 2.453 64.801 62.300 0.080 0.000 1.066 163 V CB -0.944 30.933 31.823 0.089 0.000 0.667 163 V HN 0.776 nan 8.190 nan 0.000 0.461 164 G N -0.228 108.618 108.800 0.077 0.000 2.453 164 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 164 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 164 G C 1.798 176.730 174.900 0.054 0.000 1.201 164 G CA 0.997 46.138 45.100 0.068 0.000 0.784 164 G HN 0.599 nan 8.290 nan 0.000 0.545 165 A N 1.151 123.999 122.820 0.046 0.000 1.940 165 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 165 A C 2.815 180.412 177.584 0.021 0.000 1.176 165 A CA 2.381 54.434 52.037 0.026 0.000 0.631 165 A CB -0.823 18.174 19.000 -0.004 0.000 0.814 165 A HN 0.887 nan 8.150 nan 0.000 0.446 166 A N -0.051 122.781 122.820 0.020 0.000 1.892 166 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 166 A C 2.276 179.895 177.584 0.058 0.000 1.188 166 A CA 1.796 53.855 52.037 0.036 0.000 0.631 166 A CB -0.476 18.549 19.000 0.042 0.000 0.822 166 A HN 0.597 nan 8.150 nan 0.000 0.447 167 R N -0.071 120.460 120.500 0.052 0.000 2.062 167 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 167 R C 2.704 179.036 176.300 0.054 0.000 1.136 167 R CA 1.731 57.862 56.100 0.051 0.000 0.948 167 R CB -0.530 29.794 30.300 0.041 0.000 0.845 167 R HN 0.704 nan 8.270 nan 0.000 0.430 168 S N -0.490 115.241 115.700 0.051 0.000 2.399 168 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 168 S C 1.510 176.151 174.600 0.069 0.000 1.022 168 S CA 0.936 59.167 58.200 0.052 0.000 0.983 168 S CB -0.058 63.171 63.200 0.048 0.000 0.803 168 S HN 0.592 nan 8.310 nan 0.000 0.480 169 G N 1.147 109.994 108.800 0.078 0.000 2.140 169 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.211 169 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.211 169 G C 0.039 174.996 174.900 0.094 0.000 1.013 169 G CA 0.086 45.252 45.100 0.109 0.000 0.705 169 G HN 0.622 nan 8.290 nan 0.000 0.508 170 N N -0.142 118.592 118.700 0.056 0.000 2.273 170 N HA 0.358 5.098 4.740 -0.000 0.000 0.231 170 N C 0.807 176.311 175.510 -0.009 0.000 1.134 170 N CA -0.486 52.587 53.050 0.039 0.000 0.856 170 N CB 0.463 38.974 38.487 0.040 0.000 1.068 170 N HN 0.439 nan 8.380 nan 0.000 0.510 171 L N 0.682 121.871 121.223 -0.057 0.000 2.483 171 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 171 L C 0.593 177.335 176.870 -0.214 0.000 1.220 171 L CA 0.277 54.996 54.840 -0.202 0.000 0.833 171 L CB 0.366 42.189 42.059 -0.393 0.000 1.102 171 L HN 0.052 nan 8.230 nan 0.000 0.490 172 T N 2.012 116.412 114.554 -0.255 0.000 2.795 172 T HA 0.469 4.818 4.350 -0.000 0.000 0.282 172 T C -0.536 173.999 174.700 -0.275 0.000 0.980 172 T CA -0.178 61.822 62.100 -0.165 0.000 1.012 172 T CB 0.336 69.136 68.868 -0.112 0.000 0.936 172 T HN 0.121 nan 8.240 nan 0.000 0.457 173 F N 2.810 122.756 119.950 -0.007 0.000 2.427 173 F HA 0.507 5.034 4.527 -0.000 0.000 0.346 173 F C 0.456 176.264 175.800 0.014 0.000 1.120 173 F CA -0.999 56.997 58.000 -0.007 0.000 1.033 173 F CB 1.310 40.305 39.000 -0.008 0.000 1.126 173 F HN 0.262 nan 8.300 nan 0.000 0.462 174 M N 4.590 124.286 119.600 0.161 0.000 2.066 174 M HA 0.428 4.908 4.480 -0.000 0.000 0.340 174 M C -1.161 175.198 176.300 0.098 0.000 1.053 174 M CA -0.496 54.856 55.300 0.087 0.000 0.983 174 M CB 1.345 33.943 32.600 -0.002 0.000 1.520 174 M HN 0.197 nan 8.290 nan 0.000 0.428 175 V N 2.633 122.626 119.914 0.131 0.000 2.459 175 V HA 0.849 4.969 4.120 -0.000 0.000 0.295 175 V C 0.318 176.439 176.094 0.045 0.000 1.029 175 V CA -0.604 61.792 62.300 0.160 0.000 0.874 175 V CB 1.768 33.823 31.823 0.386 0.000 0.985 175 V HN 0.950 nan 8.190 nan 0.000 0.438 176 G N 1.960 110.772 108.800 0.019 0.000 2.524 176 G HA2 0.857 4.817 3.960 -0.000 0.000 0.310 176 G HA3 0.857 4.817 3.960 -0.000 0.000 0.310 176 G C -0.266 174.692 174.900 0.097 0.000 1.279 176 G CA -0.144 44.934 45.100 -0.036 0.000 0.974 176 G HN 1.336 nan 8.290 nan 0.000 0.484 177 G N -1.324 107.577 108.800 0.167 0.000 2.357 177 G HA2 0.380 4.340 3.960 -0.000 0.000 0.289 177 G HA3 0.380 4.340 3.960 -0.000 0.000 0.289 177 G C -0.905 174.149 174.900 0.257 0.000 1.302 177 G CA -0.274 44.941 45.100 0.192 0.000 0.936 177 G HN 1.267 nan 8.290 nan 0.000 0.513 178 V N 1.200 121.209 119.914 0.159 0.000 2.493 178 V HA 0.133 4.253 4.120 -0.000 0.000 0.292 178 V C 1.849 177.984 176.094 0.070 0.000 1.016 178 V CA 1.477 63.843 62.300 0.110 0.000 1.097 178 V CB 1.089 32.947 31.823 0.059 0.000 0.947 178 V HN 0.938 nan 8.190 nan 0.000 0.479 179 E N 3.018 123.209 120.200 -0.016 0.000 2.153 179 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 179 E C 1.260 177.747 176.600 -0.188 0.000 0.988 179 E CA 1.720 57.913 56.400 -0.346 0.000 0.811 179 E CB 0.149 29.550 29.700 -0.498 0.000 0.746 179 E HN 0.916 nan 8.360 nan 0.000 0.466 180 D N 0.909 121.260 120.400 -0.081 0.000 2.133 180 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 180 D C 1.519 177.807 176.300 -0.020 0.000 0.997 180 D CA 1.263 55.236 54.000 -0.044 0.000 0.840 180 D CB -0.184 40.602 40.800 -0.024 0.000 0.947 180 D HN 0.249 nan 8.370 nan 0.000 0.452 181 E N -0.443 119.755 120.200 -0.004 0.000 2.482 181 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 181 E C 1.639 178.239 176.600 -0.001 0.000 1.047 181 E CA -0.067 56.330 56.400 -0.005 0.000 0.869 181 E CB -0.311 29.391 29.700 0.003 0.000 0.836 181 E HN 0.396 nan 8.360 nan 0.000 0.520 182 F N 2.124 121.992 119.950 -0.137 0.000 2.171 182 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 182 F C 2.196 177.932 175.800 -0.107 0.000 1.090 182 F CA 1.293 59.213 58.000 -0.132 0.000 1.293 182 F CB -0.150 38.693 39.000 -0.261 0.000 1.013 182 F HN 0.022 nan 8.300 nan 0.000 0.486 183 A N 0.877 123.688 122.820 -0.015 0.000 1.869 183 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 183 A C 2.487 179.955 177.584 -0.193 0.000 1.203 183 A CA 2.577 54.561 52.037 -0.089 0.000 0.638 183 A CB -1.758 17.229 19.000 -0.021 0.000 0.831 183 A HN 0.560 nan 8.150 nan 0.000 0.450 184 A N -0.446 122.287 122.820 -0.146 0.000 1.892 184 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 184 A C 2.543 179.994 177.584 -0.221 0.000 1.188 184 A CA 2.729 54.678 52.037 -0.146 0.000 0.631 184 A CB -1.177 17.761 19.000 -0.104 0.000 0.822 184 A HN 1.301 nan 8.150 nan 0.000 0.447 185 A N -1.398 121.248 122.820 -0.289 0.000 1.969 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 185 A C 2.152 179.463 177.584 -0.455 0.000 1.169 185 A CA 1.685 53.507 52.037 -0.358 0.000 0.635 185 A CB -0.501 18.292 19.000 -0.345 0.000 0.810 185 A HN 0.671 nan 8.150 nan 0.000 0.445 186 Q N -1.056 118.402 119.800 -0.570 0.000 2.084 186 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 186 Q C 2.338 178.156 176.000 -0.303 0.000 0.978 186 Q CA 2.019 57.514 55.803 -0.514 0.000 0.844 186 Q CB -0.287 28.120 28.738 -0.551 0.000 0.898 186 Q HN 0.792 nan 8.270 nan 0.000 0.426 187 E N 0.598 120.654 120.200 -0.239 0.000 2.097 187 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 187 E C 1.657 178.159 176.600 -0.163 0.000 1.000 187 E CA 1.587 57.896 56.400 -0.152 0.000 0.804 187 E CB -0.819 28.822 29.700 -0.098 0.000 0.740 187 E HN 0.315 nan 8.360 nan 0.000 0.454 188 L N -0.491 120.594 121.223 -0.230 0.000 2.102 188 L HA 0.174 4.514 4.340 -0.000 0.000 0.202 188 L C 2.559 179.243 176.870 -0.311 0.000 1.076 188 L CA 1.174 55.846 54.840 -0.279 0.000 0.761 188 L CB -0.069 41.793 42.059 -0.329 0.000 0.921 188 L HN 0.381 nan 8.230 nan 0.000 0.444 189 L N -0.934 120.044 121.223 -0.407 0.000 2.201 189 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 189 L C 2.384 179.088 176.870 -0.276 0.000 1.105 189 L CA 0.965 55.456 54.840 -0.582 0.000 0.775 189 L CB -1.254 40.227 42.059 -0.963 0.000 0.913 189 L HN 0.442 nan 8.230 nan 0.000 0.440 190 G N -0.697 107.991 108.800 -0.186 0.000 2.479 190 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 190 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 190 G C 1.537 176.397 174.900 -0.067 0.000 1.115 190 G CA 0.802 45.858 45.100 -0.073 0.000 0.757 190 G HN 0.421 nan 8.290 nan 0.000 0.560 191 C N 0.096 119.303 119.300 -0.155 0.000 2.435 191 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 191 C C 2.793 177.890 174.990 0.178 0.000 1.321 191 C CA 0.840 59.762 59.018 -0.160 0.000 1.752 191 C CB -0.648 27.045 27.740 -0.078 0.000 1.959 191 C HN 0.470 nan 8.230 nan 0.000 0.500 192 M N -0.147 119.566 119.600 0.189 0.000 2.492 192 M HA 0.219 4.699 4.480 -0.000 0.000 0.255 192 M C 0.924 177.424 176.300 0.334 0.000 1.139 192 M CA 0.537 56.016 55.300 0.298 0.000 1.096 192 M CB 0.180 33.020 32.600 0.401 0.000 1.360 192 M HN 0.447 nan 8.290 nan 0.000 0.480 193 G N -0.791 108.228 108.800 0.366 0.000 2.660 193 G HA2 0.417 4.377 3.960 -0.000 0.000 0.294 193 G HA3 0.417 4.377 3.960 -0.000 0.000 0.294 193 G C 0.097 175.115 174.900 0.196 0.000 1.369 193 G CA -0.418 44.859 45.100 0.296 0.000 0.912 193 G HN 0.130 nan 8.290 nan 0.000 0.479 194 S N -0.414 115.362 115.700 0.128 0.000 2.492 194 S HA 0.203 4.673 4.470 -0.000 0.000 0.218 194 S C 0.504 175.161 174.600 0.096 0.000 1.016 194 S CA 0.024 58.283 58.200 0.099 0.000 0.916 194 S CB 0.157 63.401 63.200 0.073 0.000 0.791 194 S HN 0.329 nan 8.310 nan 0.000 0.513 195 N N 0.940 119.705 118.700 0.108 0.000 2.346 195 N HA 0.542 5.282 4.740 -0.000 0.000 0.289 195 N C -1.965 173.653 175.510 0.181 0.000 1.027 195 N CA -0.295 52.822 53.050 0.112 0.000 0.864 195 N CB 2.293 40.819 38.487 0.064 0.000 1.370 195 N HN 0.040 nan 8.380 nan 0.000 0.481 196 V N 2.725 122.758 119.914 0.198 0.000 2.380 196 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 196 V C -0.376 175.944 176.094 0.376 0.000 1.015 196 V CA -0.696 61.761 62.300 0.261 0.000 0.834 196 V CB 1.751 33.648 31.823 0.124 0.000 1.009 196 V HN 0.296 nan 8.190 nan 0.000 0.428 197 V N 4.950 125.062 119.914 0.329 0.000 2.459 197 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 197 V C -0.638 175.588 176.094 0.220 0.000 1.029 197 V CA -0.942 61.498 62.300 0.234 0.000 0.874 197 V CB 1.806 33.687 31.823 0.096 0.000 0.985 197 V HN 0.738 nan 8.190 nan 0.000 0.438 198 Y N 3.351 123.525 120.300 -0.209 0.000 2.402 198 Y HA 0.220 4.770 4.550 -0.000 0.000 0.333 198 Y C 0.933 176.729 175.900 -0.173 0.000 1.076 198 Y CA -0.350 57.525 58.100 -0.375 0.000 1.299 198 Y CB 1.094 38.977 38.460 -0.963 0.000 1.197 198 Y HN 0.727 nan 8.280 nan 0.000 0.517 199 C N 3.920 122.791 119.300 -0.715 0.000 3.065 199 C HA 0.614 5.074 4.460 -0.000 0.000 0.285 199 C C 1.082 175.711 174.990 -0.602 0.000 1.257 199 C CA 0.654 59.374 59.018 -0.497 0.000 1.691 199 C CB -1.026 26.553 27.740 -0.268 0.000 2.089 199 C HN 1.221 nan 8.230 nan 0.000 0.630 200 G N 0.405 108.526 108.800 -1.132 0.000 2.297 200 G HA2 0.364 4.324 3.960 -0.000 0.000 0.209 200 G HA3 0.364 4.324 3.960 -0.000 0.000 0.209 200 G C -0.426 174.265 174.900 -0.348 0.000 1.267 200 G CA -0.135 44.606 45.100 -0.597 0.000 1.127 200 G HN 0.652 nan 8.290 nan 0.000 0.498 201 A N -0.719 122.040 122.820 -0.102 0.000 2.310 201 A HA 0.648 4.968 4.320 -0.000 0.000 0.260 201 A C 1.067 178.647 177.584 -0.007 0.000 1.112 201 A CA 0.526 52.565 52.037 0.003 0.000 0.804 201 A CB 0.066 19.075 19.000 0.016 0.000 1.081 201 A HN 1.912 nan 8.150 nan 0.000 0.499 202 V N 0.721 120.664 119.914 0.048 0.000 2.584 202 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 202 V C 1.590 177.708 176.094 0.040 0.000 1.035 202 V CA 1.730 64.076 62.300 0.077 0.000 1.172 202 V CB -0.369 31.535 31.823 0.136 0.000 0.896 202 V HN 1.932 nan 8.190 nan 0.000 0.486 203 G N 3.792 112.614 108.800 0.037 0.000 2.278 203 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.210 203 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.210 203 G C 0.931 175.816 174.900 -0.026 0.000 1.000 203 G CA 0.656 45.762 45.100 0.011 0.000 0.635 203 G HN 0.994 nan 8.290 nan 0.000 0.495 204 T N -0.501 114.019 114.554 -0.056 0.000 2.867 204 T HA 0.220 4.570 4.350 -0.000 0.000 0.268 204 T C 2.446 177.091 174.700 -0.091 0.000 1.057 204 T CA 1.889 63.933 62.100 -0.094 0.000 1.136 204 T CB -0.559 68.212 68.868 -0.163 0.000 0.874 204 T HN 1.224 nan 8.240 nan 0.000 0.466 205 G N 1.285 110.041 108.800 -0.073 0.000 2.421 205 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 205 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 205 G C 1.736 176.612 174.900 -0.041 0.000 1.171 205 G CA 0.491 45.561 45.100 -0.050 0.000 0.775 205 G HN 0.387 nan 8.290 nan 0.000 0.543 206 Q N 0.701 120.485 119.800 -0.026 0.000 2.096 206 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 206 Q C 2.942 178.915 176.000 -0.045 0.000 0.982 206 Q CA 1.533 57.320 55.803 -0.026 0.000 0.850 206 Q CB -0.922 27.812 28.738 -0.006 0.000 0.901 206 Q HN 0.449 nan 8.270 nan 0.000 0.422 207 A N 1.079 123.870 122.820 -0.049 0.000 1.902 207 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 207 A C 2.347 179.889 177.584 -0.069 0.000 1.181 207 A CA 1.963 53.966 52.037 -0.056 0.000 0.623 207 A CB -0.681 18.286 19.000 -0.055 0.000 0.818 207 A HN 0.367 nan 8.150 nan 0.000 0.443 208 A N 0.096 122.871 122.820 -0.076 0.000 1.858 208 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 208 A C 2.077 179.602 177.584 -0.098 0.000 1.190 208 A CA 2.354 54.340 52.037 -0.085 0.000 0.617 208 A CB -0.502 18.446 19.000 -0.088 0.000 0.827 208 A HN 0.503 nan 8.150 nan 0.000 0.443 209 K N 0.186 120.529 120.400 -0.096 0.000 2.020 209 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 209 K C 1.618 178.143 176.600 -0.125 0.000 1.050 209 K CA 2.076 58.291 56.287 -0.121 0.000 0.929 209 K CB -0.621 31.816 32.500 -0.105 0.000 0.714 209 K HN 0.460 nan 8.250 nan 0.000 0.443 210 I N 0.238 120.750 120.570 -0.096 0.000 2.264 210 I HA -0.366 3.804 4.170 -0.000 0.000 0.248 210 I C 2.303 178.363 176.117 -0.095 0.000 1.111 210 I CA 1.114 62.359 61.300 -0.091 0.000 1.382 210 I CB -0.260 37.697 38.000 -0.072 0.000 1.060 210 I HN 0.330 nan 8.210 nan 0.000 0.418 211 C N 0.244 119.490 119.300 -0.089 0.000 2.446 211 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 211 C C 2.683 177.614 174.990 -0.098 0.000 1.275 211 C CA 1.442 60.412 59.018 -0.081 0.000 1.727 211 C CB -1.425 26.272 27.740 -0.070 0.000 2.010 211 C HN 0.595 nan 8.230 nan 0.000 0.486 212 N N 1.380 120.004 118.700 -0.127 0.000 2.084 212 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 212 N C 1.341 176.736 175.510 -0.191 0.000 1.030 212 N CA 1.798 54.750 53.050 -0.164 0.000 0.849 212 N CB -0.285 38.078 38.487 -0.206 0.000 1.012 212 N HN 0.374 nan 8.380 nan 0.000 0.423 213 N N 0.011 118.586 118.700 -0.208 0.000 2.149 213 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 213 N C 1.598 177.019 175.510 -0.147 0.000 1.019 213 N CA 0.905 53.818 53.050 -0.229 0.000 0.857 213 N CB -0.282 38.072 38.487 -0.221 0.000 0.997 213 N HN 0.408 nan 8.380 nan 0.000 0.426 214 M N -0.310 119.231 119.600 -0.098 0.000 2.086 214 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 214 M C 1.780 178.070 176.300 -0.017 0.000 1.067 214 M CA 1.240 56.514 55.300 -0.044 0.000 1.116 214 M CB -0.102 32.476 32.600 -0.037 0.000 1.348 214 M HN 0.149 nan 8.290 nan 0.000 0.407 215 L N 0.818 122.019 121.223 -0.036 0.000 2.012 215 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 215 L C 2.159 179.036 176.870 0.012 0.000 1.073 215 L CA 1.676 56.510 54.840 -0.011 0.000 0.748 215 L CB -1.122 40.919 42.059 -0.031 0.000 0.891 215 L HN 0.383 nan 8.230 nan 0.000 0.431 216 L N -0.055 121.142 121.223 -0.043 0.000 1.989 216 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 216 L C 2.534 179.474 176.870 0.116 0.000 1.071 216 L CA 2.283 57.119 54.840 -0.007 0.000 0.749 216 L CB -1.243 40.700 42.059 -0.193 0.000 0.890 216 L HN 0.284 nan 8.230 nan 0.000 0.431 217 A N -0.276 122.582 122.820 0.063 0.000 1.892 217 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 217 A C 2.310 180.063 177.584 0.282 0.000 1.188 217 A CA 2.379 54.539 52.037 0.205 0.000 0.631 217 A CB -0.978 18.099 19.000 0.128 0.000 0.822 217 A HN 0.558 nan 8.150 nan 0.000 0.447 218 I N -0.575 120.100 120.570 0.176 0.000 2.202 218 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 218 I C 2.693 178.908 176.117 0.164 0.000 1.091 218 I CA 1.512 62.905 61.300 0.154 0.000 1.368 218 I CB -0.307 37.754 38.000 0.100 0.000 1.058 218 I HN 0.239 nan 8.210 nan 0.000 0.410 219 S N 0.402 116.199 115.700 0.162 0.000 2.382 219 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 219 S C 1.893 176.622 174.600 0.215 0.000 1.027 219 S CA 1.541 59.843 58.200 0.169 0.000 0.991 219 S CB -0.265 63.035 63.200 0.166 0.000 0.823 219 S HN 0.331 nan 8.310 nan 0.000 0.469 220 M N 1.723 121.501 119.600 0.297 0.000 2.132 220 M HA 0.096 4.576 4.480 -0.000 0.000 0.263 220 M C 1.649 178.112 176.300 0.271 0.000 1.065 220 M CA 1.492 56.998 55.300 0.344 0.000 1.122 220 M CB -0.569 32.368 32.600 0.561 0.000 1.365 220 M HN 0.241 nan 8.290 nan 0.000 0.411 221 I N -0.418 120.309 120.570 0.262 0.000 2.315 221 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 221 I C 2.355 178.556 176.117 0.141 0.000 1.117 221 I CA 1.200 62.603 61.300 0.172 0.000 1.404 221 I CB -1.229 36.846 38.000 0.126 0.000 1.071 221 I HN 0.492 nan 8.210 nan 0.000 0.419 222 G N 0.544 109.428 108.800 0.139 0.000 2.433 222 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 222 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 222 G C 1.647 176.615 174.900 0.112 0.000 1.186 222 G CA 1.431 46.598 45.100 0.112 0.000 0.779 222 G HN 0.275 nan 8.290 nan 0.000 0.543 223 T N 1.860 116.489 114.554 0.125 0.000 2.684 223 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 223 T C 2.803 177.571 174.700 0.114 0.000 1.036 223 T CA 1.764 63.927 62.100 0.105 0.000 1.148 223 T CB -0.493 68.438 68.868 0.105 0.000 0.863 223 T HN 0.397 nan 8.240 nan 0.000 0.436 224 A N 1.536 124.453 122.820 0.163 0.000 1.908 224 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 224 A C 2.226 179.973 177.584 0.271 0.000 1.181 224 A CA 1.905 54.109 52.037 0.277 0.000 0.627 224 A CB -0.574 18.602 19.000 0.293 0.000 0.818 224 A HN 0.616 nan 8.150 nan 0.000 0.445 225 E N -0.503 119.793 120.200 0.159 0.000 2.046 225 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 225 E C 2.368 179.029 176.600 0.101 0.000 0.982 225 E CA 0.804 57.270 56.400 0.110 0.000 0.800 225 E CB -0.284 29.458 29.700 0.071 0.000 0.756 225 E HN 0.606 nan 8.360 nan 0.000 0.449 226 A N 1.302 124.176 122.820 0.091 0.000 1.902 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 226 A C 2.163 179.794 177.584 0.079 0.000 1.181 226 A CA 1.270 53.350 52.037 0.071 0.000 0.623 226 A CB -0.306 18.729 19.000 0.058 0.000 0.818 226 A HN 0.121 nan 8.150 nan 0.000 0.443 227 M N -0.558 119.101 119.600 0.099 0.000 2.132 227 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 227 M C 1.958 178.369 176.300 0.186 0.000 1.065 227 M CA 1.771 57.127 55.300 0.093 0.000 1.122 227 M CB -1.580 31.020 32.600 -0.000 0.000 1.365 227 M HN 0.607 nan 8.290 nan 0.000 0.411 228 N N 0.706 119.570 118.700 0.275 0.000 2.142 228 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 228 N C 1.538 177.115 175.510 0.111 0.000 1.023 228 N CA 0.831 54.028 53.050 0.244 0.000 0.852 228 N CB -0.078 38.494 38.487 0.141 0.000 0.998 228 N HN 0.148 nan 8.380 nan 0.000 0.424 229 L N 0.098 121.369 121.223 0.081 0.000 2.027 229 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 229 L C 2.074 178.972 176.870 0.046 0.000 1.074 229 L CA 2.073 56.941 54.840 0.047 0.000 0.745 229 L CB -1.225 40.857 42.059 0.038 0.000 0.898 229 L HN 0.230 nan 8.230 nan 0.000 0.433 230 G N -0.211 108.621 108.800 0.053 0.000 2.418 230 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 230 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 230 G C 1.645 176.572 174.900 0.043 0.000 1.158 230 G CA 1.210 46.335 45.100 0.042 0.000 0.771 230 G HN 0.480 nan 8.290 nan 0.000 0.545 231 I N 0.203 120.811 120.570 0.064 0.000 2.226 231 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 231 I C 2.920 179.065 176.117 0.048 0.000 1.100 231 I CA 1.010 62.348 61.300 0.065 0.000 1.374 231 I CB -0.136 37.931 38.000 0.110 0.000 1.057 231 I HN 0.073 nan 8.210 nan 0.000 0.413 232 R N 0.283 120.810 120.500 0.044 0.000 2.280 232 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 232 R C 1.829 178.140 176.300 0.018 0.000 1.043 232 R CA 0.729 56.844 56.100 0.024 0.000 1.006 232 R CB -0.091 30.217 30.300 0.014 0.000 0.885 232 R HN 0.378 nan 8.270 nan 0.000 0.467 233 L N -0.787 120.449 121.223 0.021 0.000 2.592 233 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 233 L C 1.089 177.968 176.870 0.015 0.000 1.127 233 L CA 0.382 55.231 54.840 0.016 0.000 0.884 233 L CB 0.522 42.591 42.059 0.017 0.000 1.065 233 L HN 0.472 nan 8.230 nan 0.000 0.457 234 G N -0.287 108.524 108.800 0.018 0.000 2.201 234 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.212 234 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.212 234 G C 0.242 175.151 174.900 0.015 0.000 0.994 234 G CA -0.495 44.614 45.100 0.015 0.000 0.644 234 G HN 0.125 nan 8.290 nan 0.000 0.508 235 L N 1.649 122.882 121.223 0.018 0.000 2.461 235 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 235 L C 0.591 177.469 176.870 0.015 0.000 1.197 235 L CA -0.413 54.436 54.840 0.015 0.000 0.836 235 L CB 0.530 42.599 42.059 0.016 0.000 1.105 235 L HN 0.221 nan 8.230 nan 0.000 0.477 236 D N 4.213 124.618 120.400 0.008 0.000 2.343 236 D HA 0.081 4.721 4.640 -0.000 0.000 0.255 236 D C -1.656 174.643 176.300 -0.002 0.000 1.187 236 D CA -1.806 52.196 54.000 0.004 0.000 0.875 236 D CB 1.673 42.473 40.800 -0.001 0.000 1.136 236 D HN 0.193 nan 8.370 nan 0.000 0.469 237 P HA -0.202 nan 4.420 nan 0.000 0.216 237 P C 1.070 178.349 177.300 -0.035 0.000 1.154 237 P CA 1.467 64.553 63.100 -0.023 0.000 0.865 237 P CB 0.298 31.976 31.700 -0.037 0.000 0.789 238 K N -0.669 119.712 120.400 -0.033 0.000 2.063 238 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 238 K C 2.263 178.847 176.600 -0.027 0.000 1.048 238 K CA 1.137 57.402 56.287 -0.036 0.000 0.928 238 K CB -0.736 31.745 32.500 -0.031 0.000 0.713 238 K HN 0.165 nan 8.250 nan 0.000 0.442 239 L N 0.835 122.047 121.223 -0.018 0.000 2.068 239 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 239 L C 2.238 179.103 176.870 -0.010 0.000 1.076 239 L CA 0.762 55.595 54.840 -0.012 0.000 0.753 239 L CB -0.253 41.802 42.059 -0.006 0.000 0.910 239 L HN 0.061 nan 8.230 nan 0.000 0.439 240 L N 0.771 121.989 121.223 -0.008 0.000 2.013 240 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 240 L C 2.596 179.461 176.870 -0.010 0.000 1.073 240 L CA 2.232 57.069 54.840 -0.004 0.000 0.753 240 L CB -1.197 40.862 42.059 0.000 0.000 0.890 240 L HN 0.333 nan 8.230 nan 0.000 0.432 241 A N -0.785 122.021 122.820 -0.023 0.000 1.940 241 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 241 A C 2.456 180.027 177.584 -0.021 0.000 1.176 241 A CA 2.031 54.050 52.037 -0.030 0.000 0.631 241 A CB -0.616 18.354 19.000 -0.051 0.000 0.814 241 A HN 0.560 nan 8.150 nan 0.000 0.446 242 K N -0.286 120.102 120.400 -0.019 0.000 2.002 242 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 242 K C 1.832 178.429 176.600 -0.006 0.000 1.048 242 K CA 1.645 57.924 56.287 -0.013 0.000 0.930 242 K CB -0.335 32.158 32.500 -0.012 0.000 0.714 242 K HN 0.460 nan 8.250 nan 0.000 0.438 243 I N 1.336 121.905 120.570 -0.003 0.000 2.127 243 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 243 I C 2.244 178.365 176.117 0.007 0.000 1.075 243 I CA 1.212 62.514 61.300 0.003 0.000 1.334 243 I CB -0.284 37.719 38.000 0.005 0.000 1.040 243 I HN 0.228 nan 8.210 nan 0.000 0.405 244 L N 0.466 121.694 121.223 0.007 0.000 1.997 244 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 244 L C 1.977 178.855 176.870 0.014 0.000 1.074 244 L CA 1.571 56.420 54.840 0.014 0.000 0.763 244 L CB -0.885 41.183 42.059 0.014 0.000 0.890 244 L HN 0.364 nan 8.230 nan 0.000 0.434 245 N N -0.095 118.609 118.700 0.007 0.000 2.550 245 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 245 N C 1.512 177.028 175.510 0.010 0.000 1.110 245 N CA 0.864 53.919 53.050 0.007 0.000 0.912 245 N CB 0.080 38.564 38.487 -0.005 0.000 0.968 245 N HN 0.563 nan 8.380 nan 0.000 0.448 246 M N -3.190 116.416 119.600 0.009 0.000 2.313 246 M HA 0.366 4.846 4.480 -0.000 0.000 0.273 246 M C -0.117 176.191 176.300 0.013 0.000 1.049 246 M CA -0.121 55.185 55.300 0.011 0.000 1.004 246 M CB 0.668 33.272 32.600 0.007 0.000 1.461 246 M HN -0.270 nan 8.290 nan 0.000 0.514 247 S N 0.563 116.272 115.700 0.016 0.000 2.801 247 S HA 0.405 4.875 4.470 -0.000 0.000 0.312 247 S C 1.027 175.641 174.600 0.022 0.000 1.112 247 S CA -0.176 58.034 58.200 0.017 0.000 0.943 247 S CB 1.678 64.888 63.200 0.016 0.000 1.269 247 S HN 0.453 nan 8.310 nan 0.000 0.558 248 S N 0.544 116.257 115.700 0.022 0.000 2.442 248 S HA -0.041 4.429 4.470 -0.000 0.000 0.236 248 S C 1.801 176.420 174.600 0.032 0.000 1.007 248 S CA 0.964 59.179 58.200 0.026 0.000 0.965 248 S CB -0.990 62.223 63.200 0.023 0.000 0.773 248 S HN 0.862 nan 8.310 nan 0.000 0.504 249 G N 1.780 110.599 108.800 0.032 0.000 2.509 249 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 249 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 249 G C 0.636 175.564 174.900 0.048 0.000 1.124 249 G CA -0.301 44.822 45.100 0.040 0.000 0.776 249 G HN 0.590 nan 8.290 nan 0.000 0.547 250 R N 0.274 120.800 120.500 0.043 0.000 2.523 250 R HA 0.198 4.538 4.340 -0.000 0.000 0.281 250 R C -0.094 176.250 176.300 0.073 0.000 0.969 250 R CA 0.692 56.822 56.100 0.050 0.000 1.093 250 R CB -0.371 29.955 30.300 0.042 0.000 0.917 250 R HN 0.355 nan 8.270 nan 0.000 0.408 251 C N 1.934 121.290 119.300 0.094 0.000 3.323 251 C HA 0.401 4.861 4.460 -0.000 0.000 0.324 251 C C 1.019 176.127 174.990 0.197 0.000 1.428 251 C CA -1.235 57.872 59.018 0.148 0.000 1.368 251 C CB 0.045 27.881 27.740 0.160 0.000 1.731 251 C HN 1.137 nan 8.230 nan 0.000 0.455 252 W N 1.429 122.760 121.300 0.052 0.000 2.363 252 W HA -0.019 4.641 4.660 -0.000 0.000 0.296 252 W C 2.258 178.842 176.519 0.109 0.000 1.212 252 W CA 2.431 59.813 57.345 0.063 0.000 1.260 252 W CB -0.215 29.265 29.460 0.034 0.000 1.131 252 W HN 0.755 nan 8.180 nan 0.000 0.530 253 S N 0.048 115.996 115.700 0.414 0.000 2.359 253 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 253 S C 1.992 176.640 174.600 0.080 0.000 1.035 253 S CA 2.134 60.498 58.200 0.274 0.000 1.018 253 S CB -0.931 62.470 63.200 0.334 0.000 0.876 253 S HN 0.468 nan 8.310 nan 0.000 0.448 254 S N 1.802 117.543 115.700 0.067 0.000 2.436 254 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 254 S C 1.333 175.907 174.600 -0.044 0.000 1.014 254 S CA 1.114 59.320 58.200 0.010 0.000 0.950 254 S CB -0.272 62.946 63.200 0.029 0.000 0.784 254 S HN 0.701 nan 8.310 nan 0.000 0.504 255 D N 0.046 120.408 120.400 -0.063 0.000 2.449 255 D HA 0.101 4.741 4.640 -0.000 0.000 0.210 255 D C 1.008 177.204 176.300 -0.172 0.000 1.094 255 D CA 0.531 54.479 54.000 -0.087 0.000 0.846 255 D CB -0.332 40.447 40.800 -0.035 0.000 1.003 255 D HN 0.373 nan 8.370 nan 0.000 0.504 256 T N -1.585 112.771 114.554 -0.330 0.000 3.016 256 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 256 T C -0.550 173.866 174.700 -0.474 0.000 0.968 256 T CA -0.171 61.633 62.100 -0.495 0.000 0.891 256 T CB 0.484 68.813 68.868 -0.899 0.000 1.149 256 T HN 0.076 nan 8.240 nan 0.000 0.524 257 Y N 2.041 122.002 120.300 -0.566 0.000 3.034 257 Y HA 0.355 4.905 4.550 -0.000 0.000 0.235 257 Y C -0.062 175.702 175.900 -0.227 0.000 0.928 257 Y CA -1.242 56.598 58.100 -0.433 0.000 1.130 257 Y CB 0.078 38.173 38.460 -0.607 0.000 1.239 257 Y HN 0.005 nan 8.280 nan 0.000 0.667 258 N N 3.170 121.767 118.700 -0.171 0.000 2.447 258 N HA 0.042 4.782 4.740 -0.000 0.000 0.263 258 N C -1.918 173.496 175.510 -0.160 0.000 1.226 258 N CA -0.548 52.421 53.050 -0.135 0.000 0.906 258 N CB 1.422 39.822 38.487 -0.146 0.000 1.060 258 N HN 0.177 nan 8.380 nan 0.000 0.468 259 P HA 0.007 nan 4.420 nan 0.000 0.245 259 P C 0.127 177.302 177.300 -0.207 0.000 1.206 259 P CA 0.268 63.347 63.100 -0.035 0.000 0.781 259 P CB 0.429 32.163 31.700 0.057 0.000 0.994 260 V N 3.250 122.890 119.914 -0.456 0.000 2.432 260 V HA 0.212 4.331 4.120 -0.000 0.000 0.271 260 V C -2.118 173.811 176.094 -0.274 0.000 1.046 260 V CA -1.891 60.033 62.300 -0.626 0.000 0.945 260 V CB 0.654 32.068 31.823 -0.682 0.000 0.992 260 V HN -0.027 nan 8.190 nan 0.000 0.471 261 P HA 0.170 nan 4.420 nan 0.000 0.264 261 P C 0.934 178.174 177.300 -0.100 0.000 1.183 261 P CA 1.287 64.311 63.100 -0.127 0.000 0.763 261 P CB 0.523 32.198 31.700 -0.042 0.000 0.807 262 G N 1.047 109.783 108.800 -0.107 0.000 2.175 262 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 262 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 262 G C 0.693 175.541 174.900 -0.086 0.000 0.982 262 G CA 0.169 45.221 45.100 -0.080 0.000 0.641 262 G HN 0.417 nan 8.290 nan 0.000 0.527 263 V N -0.133 119.713 119.914 -0.113 0.000 2.627 263 V HA 0.486 4.605 4.120 -0.000 0.000 0.239 263 V C 1.371 177.401 176.094 -0.105 0.000 1.077 263 V CA 1.720 63.955 62.300 -0.108 0.000 1.103 263 V CB 0.157 31.900 31.823 -0.133 0.000 0.802 263 V HN 0.384 nan 8.190 nan 0.000 0.482 264 M N 0.338 119.860 119.600 -0.129 0.000 2.321 264 M HA 0.398 4.878 4.480 -0.000 0.000 0.315 264 M C -1.319 174.901 176.300 -0.134 0.000 1.052 264 M CA -0.456 54.767 55.300 -0.128 0.000 0.936 264 M CB 2.117 34.624 32.600 -0.154 0.000 1.639 264 M HN 0.143 nan 8.290 nan 0.000 0.433 265 D N 0.939 121.275 120.400 -0.108 0.000 2.264 265 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 265 D C 0.925 177.159 176.300 -0.109 0.000 1.070 265 D CA 1.055 54.994 54.000 -0.102 0.000 0.912 265 D CB 1.669 42.425 40.800 -0.073 0.000 1.193 265 D HN 0.945 nan 8.370 nan 0.000 0.427 266 G N 0.564 109.298 108.800 -0.110 0.000 2.195 266 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 266 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 266 G C 0.398 175.213 174.900 -0.141 0.000 0.984 266 G CA 0.438 45.478 45.100 -0.099 0.000 0.633 266 G HN 0.627 nan 8.290 nan 0.000 0.525 267 V N -2.838 116.945 119.914 -0.218 0.000 2.975 267 V HA 0.827 4.947 4.120 -0.000 0.000 0.318 267 V C -0.672 175.209 176.094 -0.355 0.000 1.077 267 V CA -1.417 60.664 62.300 -0.364 0.000 1.000 267 V CB 1.553 33.079 31.823 -0.495 0.000 1.066 267 V HN -0.060 nan 8.190 nan 0.000 0.452 268 P HA -0.138 nan 4.420 nan 0.000 0.220 268 P C 1.810 178.838 177.300 -0.453 0.000 1.144 268 P CA 2.042 64.975 63.100 -0.279 0.000 0.800 268 P CB 0.003 31.622 31.700 -0.136 0.000 0.772 269 S N -0.779 114.591 115.700 -0.549 0.000 2.423 269 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 269 S C 2.029 176.321 174.600 -0.514 0.000 1.014 269 S CA 0.906 58.641 58.200 -0.776 0.000 0.965 269 S CB -1.224 61.717 63.200 -0.432 0.000 0.785 269 S HN 0.131 nan 8.310 nan 0.000 0.495 270 A N 1.707 124.321 122.820 -0.343 0.000 2.121 270 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 270 A C 1.651 179.116 177.584 -0.199 0.000 1.154 270 A CA 1.297 53.197 52.037 -0.229 0.000 0.679 270 A CB -0.516 18.379 19.000 -0.176 0.000 0.795 270 A HN 0.544 nan 8.150 nan 0.000 0.458 271 N N -0.683 117.878 118.700 -0.231 0.000 2.571 271 N HA 0.120 4.860 4.740 -0.000 0.000 0.298 271 N C -0.382 175.048 175.510 -0.132 0.000 1.671 271 N CA -0.080 52.883 53.050 -0.146 0.000 0.900 271 N CB -0.929 37.498 38.487 -0.101 0.000 1.365 271 N HN 0.340 nan 8.380 nan 0.000 0.493 272 N N 0.104 118.696 118.700 -0.180 0.000 2.708 272 N HA -0.267 4.473 4.740 -0.000 0.000 0.251 272 N C -0.934 174.631 175.510 0.091 0.000 1.123 272 N CA 0.856 53.876 53.050 -0.050 0.000 0.739 272 N CB -1.378 37.124 38.487 0.025 0.000 1.113 272 N HN 0.404 nan 8.380 nan 0.000 0.561 273 Y N -2.758 117.552 120.300 0.015 0.000 3.825 273 Y HA -0.317 4.233 4.550 -0.000 0.000 0.221 273 Y C 0.695 176.623 175.900 0.047 0.000 1.195 273 Y CA 0.704 58.823 58.100 0.031 0.000 1.699 273 Y CB -1.808 36.698 38.460 0.076 0.000 1.531 273 Y HN 0.311 nan 8.280 nan 0.000 0.640 274 Q N 0.480 120.345 119.800 0.109 0.000 2.368 274 Q HA 0.454 4.794 4.340 -0.000 0.000 0.237 274 Q C 1.487 177.549 176.000 0.103 0.000 0.987 274 Q CA 0.863 56.721 55.803 0.093 0.000 0.896 274 Q CB 1.092 29.859 28.738 0.048 0.000 1.241 274 Q HN 0.553 nan 8.270 nan 0.000 0.485 275 G N 1.232 110.095 108.800 0.104 0.000 2.651 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.315 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.315 275 G C 0.571 175.581 174.900 0.183 0.000 1.258 275 G CA 0.526 45.700 45.100 0.122 0.000 1.002 275 G HN 1.472 nan 8.290 nan 0.000 0.551 276 G N -1.360 107.577 108.800 0.227 0.000 2.539 276 G HA2 0.198 4.158 3.960 -0.000 0.000 0.256 276 G HA3 0.198 4.158 3.960 -0.000 0.000 0.256 276 G C 0.000 175.158 174.900 0.429 0.000 1.233 276 G CA 0.642 45.963 45.100 0.369 0.000 0.936 276 G HN 2.137 nan 8.290 nan 0.000 0.571 277 F N 2.961 123.141 119.950 0.383 0.000 2.404 277 F HA 0.635 5.162 4.527 -0.000 0.000 0.354 277 F C 0.922 176.897 175.800 0.291 0.000 1.122 277 F CA -0.306 57.856 58.000 0.270 0.000 1.080 277 F CB 0.992 40.109 39.000 0.195 0.000 1.131 277 F HN 0.921 nan 8.300 nan 0.000 0.471 278 G N 3.884 112.473 108.800 -0.351 0.000 2.406 278 G HA2 0.199 4.159 3.960 -0.000 0.000 0.251 278 G HA3 0.199 4.159 3.960 -0.000 0.000 0.251 278 G C 0.770 175.471 174.900 -0.331 0.000 1.271 278 G CA -0.086 44.877 45.100 -0.228 0.000 0.859 278 G HN 0.796 nan 8.290 nan 0.000 0.540 279 T N 2.055 116.574 114.554 -0.059 0.000 2.699 279 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 279 T C 2.739 177.379 174.700 -0.100 0.000 1.036 279 T CA 2.159 64.257 62.100 -0.004 0.000 1.147 279 T CB -0.301 68.660 68.868 0.155 0.000 0.862 279 T HN 0.554 nan 8.240 nan 0.000 0.446 280 T N 1.989 116.488 114.554 -0.091 0.000 2.699 280 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 280 T C 1.896 176.509 174.700 -0.145 0.000 1.036 280 T CA 1.043 63.095 62.100 -0.079 0.000 1.147 280 T CB -0.392 68.445 68.868 -0.052 0.000 0.862 280 T HN 0.282 nan 8.240 nan 0.000 0.446 281 L N -0.166 120.878 121.223 -0.299 0.000 2.131 281 L HA 0.020 4.360 4.340 -0.000 0.000 0.206 281 L C 2.540 179.223 176.870 -0.312 0.000 1.087 281 L CA 0.662 55.308 54.840 -0.324 0.000 0.767 281 L CB -0.402 41.352 42.059 -0.508 0.000 0.917 281 L HN 0.268 nan 8.230 nan 0.000 0.441 282 M N 0.491 119.775 119.600 -0.526 0.000 2.080 282 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 282 M C 2.290 178.470 176.300 -0.200 0.000 1.068 282 M CA 2.233 57.328 55.300 -0.342 0.000 1.109 282 M CB -0.594 31.632 32.600 -0.624 0.000 1.342 282 M HN 0.160 nan 8.290 nan 0.000 0.405 283 A N -0.061 122.681 122.820 -0.129 0.000 1.902 283 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 283 A C 2.306 179.922 177.584 0.053 0.000 1.181 283 A CA 2.043 54.108 52.037 0.048 0.000 0.623 283 A CB -0.871 18.181 19.000 0.087 0.000 0.818 283 A HN 0.628 nan 8.150 nan 0.000 0.443 284 K N -0.331 120.068 120.400 -0.003 0.000 1.991 284 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 284 K C 1.439 178.025 176.600 -0.023 0.000 1.049 284 K CA 1.927 58.216 56.287 0.003 0.000 0.932 284 K CB -0.402 32.098 32.500 -0.001 0.000 0.717 284 K HN 0.344 nan 8.250 nan 0.000 0.441 285 D N 1.103 121.490 120.400 -0.022 0.000 2.133 285 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 285 D C 2.053 178.299 176.300 -0.090 0.000 0.997 285 D CA 0.994 54.971 54.000 -0.038 0.000 0.840 285 D CB -0.236 40.560 40.800 -0.007 0.000 0.947 285 D HN 0.257 nan 8.370 nan 0.000 0.452 286 L N 0.340 121.507 121.223 -0.094 0.000 2.131 286 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 286 L C 2.501 179.119 176.870 -0.421 0.000 1.092 286 L CA 1.292 56.043 54.840 -0.149 0.000 0.759 286 L CB -0.552 41.516 42.059 0.016 0.000 0.903 286 L HN 0.099 nan 8.230 nan 0.000 0.435 287 G N -0.282 108.274 108.800 -0.407 0.000 2.422 287 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 287 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 287 G C 1.626 176.367 174.900 -0.266 0.000 1.140 287 G CA 0.285 45.083 45.100 -0.505 0.000 0.775 287 G HN 0.221 nan 8.290 nan 0.000 0.545 288 L N 0.508 121.634 121.223 -0.161 0.000 2.056 288 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 288 L C 3.377 180.180 176.870 -0.111 0.000 1.078 288 L CA 0.890 55.670 54.840 -0.100 0.000 0.749 288 L CB -0.326 41.694 42.059 -0.064 0.000 0.901 288 L HN 0.294 nan 8.230 nan 0.000 0.433 289 A N -0.454 122.284 122.820 -0.137 0.000 1.902 289 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 289 A C 2.196 179.715 177.584 -0.109 0.000 1.181 289 A CA 1.858 53.830 52.037 -0.109 0.000 0.623 289 A CB -0.492 18.449 19.000 -0.099 0.000 0.818 289 A HN 0.388 nan 8.150 nan 0.000 0.443 290 Q N 0.014 119.707 119.800 -0.179 0.000 2.084 290 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 290 Q C 1.412 177.374 176.000 -0.064 0.000 0.978 290 Q CA 2.010 57.742 55.803 -0.118 0.000 0.844 290 Q CB -0.196 28.439 28.738 -0.171 0.000 0.898 290 Q HN 0.629 nan 8.270 nan 0.000 0.426 291 D N -0.879 119.477 120.400 -0.074 0.000 2.117 291 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 291 D C 1.857 178.138 176.300 -0.032 0.000 0.987 291 D CA 1.482 55.459 54.000 -0.038 0.000 0.829 291 D CB -0.231 40.548 40.800 -0.035 0.000 0.961 291 D HN 0.164 nan 8.370 nan 0.000 0.460 292 S N 0.241 115.916 115.700 -0.041 0.000 2.406 292 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 292 S C 2.053 176.636 174.600 -0.028 0.000 1.020 292 S CA 0.725 58.905 58.200 -0.034 0.000 0.965 292 S CB 0.011 63.187 63.200 -0.040 0.000 0.798 292 S HN 0.342 nan 8.310 nan 0.000 0.488 293 A N 1.647 124.449 122.820 -0.029 0.000 1.877 293 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 293 A C 2.324 179.901 177.584 -0.011 0.000 1.186 293 A CA 2.123 54.149 52.037 -0.019 0.000 0.620 293 A CB -1.387 17.604 19.000 -0.015 0.000 0.822 293 A HN 0.471 nan 8.150 nan 0.000 0.443 294 T N -0.043 114.506 114.554 -0.009 0.000 2.708 294 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 294 T C 2.345 177.042 174.700 -0.006 0.000 1.037 294 T CA 2.008 64.106 62.100 -0.003 0.000 1.146 294 T CB -0.480 68.390 68.868 0.002 0.000 0.865 294 T HN 0.712 nan 8.240 nan 0.000 0.435 295 S N 1.795 117.489 115.700 -0.010 0.000 2.399 295 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 295 S C 2.011 176.604 174.600 -0.012 0.000 1.022 295 S CA 1.743 59.937 58.200 -0.011 0.000 0.983 295 S CB -0.736 62.455 63.200 -0.014 0.000 0.803 295 S HN 0.666 nan 8.310 nan 0.000 0.480 296 T N -1.264 113.282 114.554 -0.013 0.000 3.163 296 T HA 0.350 4.700 4.350 -0.000 0.000 0.252 296 T C 0.237 174.930 174.700 -0.010 0.000 1.056 296 T CA -0.320 61.772 62.100 -0.014 0.000 0.947 296 T CB -0.669 68.188 68.868 -0.017 0.000 1.016 296 T HN 0.500 nan 8.240 nan 0.000 0.554 297 K N 1.332 121.728 120.400 -0.008 0.000 3.156 297 K HA -0.132 4.188 4.320 -0.000 0.000 0.266 297 K C -0.755 175.842 176.600 -0.004 0.000 0.966 297 K CA 0.311 56.595 56.287 -0.004 0.000 0.719 297 K CB -2.119 30.379 32.500 -0.004 0.000 1.333 297 K HN 0.454 nan 8.250 nan 0.000 0.468 298 S N 1.824 117.521 115.700 -0.005 0.000 2.422 298 S HA 0.316 4.786 4.470 -0.000 0.000 0.308 298 S C -1.881 172.719 174.600 -0.001 0.000 1.097 298 S CA -1.146 57.051 58.200 -0.005 0.000 1.099 298 S CB 1.275 64.469 63.200 -0.010 0.000 0.976 298 S HN 0.122 nan 8.310 nan 0.000 0.471 299 P HA 0.306 nan 4.420 nan 0.000 0.282 299 P C -0.714 176.591 177.300 0.009 0.000 1.274 299 P CA -0.437 62.668 63.100 0.007 0.000 0.770 299 P CB 0.131 31.836 31.700 0.007 0.000 0.867 300 I N 0.751 121.329 120.570 0.014 0.000 2.555 300 I HA 0.238 4.408 4.170 -0.000 0.000 0.275 300 I C 0.680 176.814 176.117 0.029 0.000 1.082 300 I CA -0.839 60.472 61.300 0.018 0.000 1.167 300 I CB 0.692 38.701 38.000 0.015 0.000 1.312 300 I HN 0.011 nan 8.210 nan 0.000 0.493 301 L N 3.072 124.311 121.223 0.027 0.000 1.988 301 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 301 L C 2.105 179.000 176.870 0.041 0.000 1.071 301 L CA 1.664 56.523 54.840 0.031 0.000 0.744 301 L CB -0.454 41.621 42.059 0.026 0.000 0.893 301 L HN 0.564 nan 8.230 nan 0.000 0.433 302 L N -0.155 121.093 121.223 0.042 0.000 2.017 302 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 302 L C 2.542 179.452 176.870 0.067 0.000 1.073 302 L CA 2.117 56.988 54.840 0.052 0.000 0.745 302 L CB -1.718 40.371 42.059 0.050 0.000 0.894 302 L HN 0.305 nan 8.230 nan 0.000 0.432 303 G N -1.677 107.159 108.800 0.060 0.000 2.446 303 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 303 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 303 G C 1.715 176.676 174.900 0.101 0.000 1.168 303 G CA 1.105 46.247 45.100 0.071 0.000 0.771 303 G HN 0.443 nan 8.290 nan 0.000 0.551 304 S N 0.419 116.173 115.700 0.090 0.000 2.374 304 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 304 S C 2.219 176.896 174.600 0.129 0.000 1.037 304 S CA 1.154 59.426 58.200 0.121 0.000 1.024 304 S CB -0.274 62.976 63.200 0.083 0.000 0.861 304 S HN 0.185 nan 8.310 nan 0.000 0.456 305 L N 1.274 122.551 121.223 0.090 0.000 2.109 305 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 305 L C 2.519 179.441 176.870 0.085 0.000 1.086 305 L CA 1.324 56.205 54.840 0.068 0.000 0.760 305 L CB -0.992 41.097 42.059 0.050 0.000 0.910 305 L HN 0.285 nan 8.230 nan 0.000 0.437 306 A N -1.298 121.597 122.820 0.126 0.000 1.865 306 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 306 A C 2.342 180.085 177.584 0.265 0.000 1.191 306 A CA 2.045 54.195 52.037 0.189 0.000 0.623 306 A CB -1.118 18.016 19.000 0.223 0.000 0.826 306 A HN 0.616 nan 8.150 nan 0.000 0.444 307 H N -0.848 118.298 119.070 0.128 0.000 2.321 307 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 307 H C 2.011 177.390 175.328 0.085 0.000 1.102 307 H CA 1.698 57.812 56.048 0.110 0.000 1.266 307 H CB 0.125 29.924 29.762 0.061 0.000 1.363 307 H HN 0.447 nan 8.280 nan 0.000 0.492 308 Q N 0.444 120.212 119.800 -0.053 0.000 2.172 308 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 308 Q C 2.619 178.557 176.000 -0.105 0.000 0.964 308 Q CA 0.727 56.438 55.803 -0.153 0.000 0.855 308 Q CB -0.131 28.558 28.738 -0.082 0.000 0.918 308 Q HN 0.616 nan 8.270 nan 0.000 0.444 309 I N -0.353 120.171 120.570 -0.075 0.000 2.163 309 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 309 I C 1.925 177.843 176.117 -0.331 0.000 1.081 309 I CA 1.197 62.389 61.300 -0.181 0.000 1.353 309 I CB -0.341 37.546 38.000 -0.189 0.000 1.054 309 I HN 0.078 nan 8.210 nan 0.000 0.407 310 Y N 0.558 120.793 120.300 -0.109 0.000 2.274 310 Y HA -0.258 4.292 4.550 0.000 0.000 0.290 310 Y C 2.688 178.504 175.900 -0.140 0.000 1.145 310 Y CA 1.465 59.493 58.100 -0.120 0.000 1.203 310 Y CB -0.454 38.002 38.460 -0.005 0.000 0.984 310 Y HN 0.077 nan 8.280 nan 0.000 0.533 311 R N 0.153 120.642 120.500 -0.018 0.000 2.092 311 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 311 R C 1.996 178.236 176.300 -0.100 0.000 1.119 311 R CA 1.529 57.585 56.100 -0.074 0.000 0.970 311 R CB -0.386 29.798 30.300 -0.194 0.000 0.864 311 R HN 0.268 nan 8.270 nan 0.000 0.440 312 M N -0.548 118.958 119.600 -0.156 0.000 2.086 312 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 312 M C 2.313 178.457 176.300 -0.259 0.000 1.067 312 M CA 1.859 57.063 55.300 -0.160 0.000 1.116 312 M CB -0.324 32.200 32.600 -0.127 0.000 1.348 312 M HN 0.236 nan 8.290 nan 0.000 0.407 313 M N -0.468 118.831 119.600 -0.501 0.000 2.149 313 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 313 M C 2.309 178.574 176.300 -0.058 0.000 1.064 313 M CA 1.406 56.389 55.300 -0.529 0.000 1.102 313 M CB -0.597 31.586 32.600 -0.695 0.000 1.369 313 M HN 0.412 nan 8.290 nan 0.000 0.408 314 C N -0.171 119.111 119.300 -0.029 0.000 2.440 314 C HA -0.042 4.418 4.460 -0.000 0.000 0.278 314 C C 2.857 177.865 174.990 0.029 0.000 1.295 314 C CA 0.955 59.991 59.018 0.029 0.000 1.738 314 C CB -1.309 26.443 27.740 0.020 0.000 1.987 314 C HN 0.632 nan 8.230 nan 0.000 0.492 315 A N -0.320 122.507 122.820 0.012 0.000 2.206 315 A HA -0.031 4.289 4.320 -0.000 0.000 0.211 315 A C 1.652 179.265 177.584 0.049 0.000 1.158 315 A CA 1.051 53.101 52.037 0.023 0.000 0.761 315 A CB -0.267 18.740 19.000 0.012 0.000 0.801 315 A HN 0.726 nan 8.150 nan 0.000 0.473 316 K N -1.359 119.094 120.400 0.089 0.000 2.564 316 K HA 0.335 4.655 4.320 -0.000 0.000 0.205 316 K C 0.586 177.271 176.600 0.142 0.000 1.053 316 K CA 0.319 56.697 56.287 0.153 0.000 1.072 316 K CB 0.487 33.133 32.500 0.243 0.000 0.822 316 K HN 0.493 nan 8.250 nan 0.000 0.497 317 G N 0.858 109.690 108.800 0.053 0.000 2.131 317 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 317 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 317 G C 0.119 174.885 174.900 -0.224 0.000 0.990 317 G CA -0.130 44.918 45.100 -0.088 0.000 0.671 317 G HN 0.386 nan 8.290 nan 0.000 0.521 318 Y N 0.838 121.124 120.300 -0.024 0.000 2.467 318 Y HA 0.212 4.762 4.550 -0.000 0.000 0.250 318 Y C 2.562 178.458 175.900 -0.007 0.000 1.155 318 Y CA 0.923 59.008 58.100 -0.025 0.000 1.249 318 Y CB 0.446 38.859 38.460 -0.077 0.000 1.146 318 Y HN 0.459 nan 8.280 nan 0.000 0.524 319 S N 0.256 116.016 115.700 0.101 0.000 2.400 319 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 319 S C 1.666 176.290 174.600 0.040 0.000 1.025 319 S CA 1.288 59.525 58.200 0.060 0.000 0.993 319 S CB -0.153 63.067 63.200 0.033 0.000 0.808 319 S HN 0.400 nan 8.310 nan 0.000 0.478 320 K N 0.686 121.108 120.400 0.038 0.000 2.361 320 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 320 K C 0.181 176.821 176.600 0.067 0.000 1.032 320 K CA 0.088 56.397 56.287 0.036 0.000 1.048 320 K CB 0.222 32.737 32.500 0.025 0.000 0.842 320 K HN 0.393 nan 8.250 nan 0.000 0.526 321 K N 1.631 122.087 120.400 0.093 0.000 2.202 321 K HA 0.020 4.340 4.320 -0.000 0.000 0.264 321 K C -0.359 176.350 176.600 0.182 0.000 1.010 321 K CA -0.357 56.018 56.287 0.147 0.000 0.940 321 K CB 0.639 33.237 32.500 0.163 0.000 0.983 321 K HN -0.054 nan 8.250 nan 0.000 0.475 322 D N 0.859 121.402 120.400 0.239 0.000 2.472 322 D HA -0.112 4.528 4.640 -0.000 0.000 0.237 322 D C 0.821 177.286 176.300 0.275 0.000 1.141 322 D CA 0.058 54.239 54.000 0.302 0.000 0.875 322 D CB 0.417 41.419 40.800 0.336 0.000 1.192 322 D HN 0.426 nan 8.370 nan 0.000 0.450 323 F N 1.636 121.736 119.950 0.251 0.000 2.333 323 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 323 F C 2.031 178.074 175.800 0.404 0.000 1.083 323 F CA 0.852 59.022 58.000 0.283 0.000 1.395 323 F CB -1.245 37.811 39.000 0.094 0.000 1.056 323 F HN 0.274 nan 8.300 nan 0.000 0.529 324 S N 0.197 115.575 115.700 -0.536 0.000 2.555 324 S HA -0.126 4.344 4.470 -0.000 0.000 0.230 324 S C 1.781 176.327 174.600 -0.091 0.000 0.978 324 S CA 0.507 58.543 58.200 -0.273 0.000 0.934 324 S CB -1.329 61.785 63.200 -0.144 0.000 0.766 324 S HN 0.574 nan 8.310 nan 0.000 0.533 325 S N 0.764 116.297 115.700 -0.279 0.000 2.603 325 S HA 0.070 4.540 4.470 -0.000 0.000 0.229 325 S C 1.479 175.896 174.600 -0.304 0.000 0.972 325 S CA 0.420 58.166 58.200 -0.757 0.000 0.935 325 S CB -0.548 62.345 63.200 -0.513 0.000 0.769 325 S HN 0.418 nan 8.310 nan 0.000 0.536 326 V N 1.117 120.949 119.914 -0.136 0.000 2.453 326 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 326 V C 1.761 177.858 176.094 0.006 0.000 1.068 326 V CA 2.118 64.340 62.300 -0.129 0.000 1.070 326 V CB -0.891 30.864 31.823 -0.113 0.000 0.664 326 V HN 0.642 nan 8.190 nan 0.000 0.461 327 F N 0.794 120.700 119.950 -0.074 0.000 2.134 327 F HA -0.187 4.340 4.527 0.000 0.000 0.299 327 F C 2.424 178.221 175.800 -0.006 0.000 1.097 327 F CA 2.472 60.465 58.000 -0.011 0.000 1.264 327 F CB -0.441 38.591 39.000 0.054 0.000 1.001 327 F HN 0.225 nan 8.300 nan 0.000 0.479 328 Q N -0.811 118.961 119.800 -0.047 0.000 2.096 328 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 328 Q C 2.278 178.251 176.000 -0.045 0.000 0.982 328 Q CA 2.013 57.792 55.803 -0.041 0.000 0.850 328 Q CB -0.531 28.267 28.738 0.100 0.000 0.901 328 Q HN 0.505 nan 8.270 nan 0.000 0.422 329 F N 0.595 120.385 119.950 -0.267 0.000 2.171 329 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 329 F C 1.579 177.226 175.800 -0.256 0.000 1.090 329 F CA 1.187 58.977 58.000 -0.351 0.000 1.293 329 F CB -0.033 38.559 39.000 -0.679 0.000 1.013 329 F HN 0.046 nan 8.300 nan 0.000 0.486 330 L N -0.091 120.941 121.223 -0.319 0.000 2.313 330 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 330 L C 1.300 177.947 176.870 -0.373 0.000 1.119 330 L CA 0.297 54.917 54.840 -0.367 0.000 0.809 330 L CB -0.475 41.449 42.059 -0.224 0.000 0.933 330 L HN -0.036 nan 8.230 nan 0.000 0.449 331 R N 1.890 122.136 120.500 -0.422 0.000 2.340 331 R HA 0.096 4.436 4.340 -0.000 0.000 0.300 331 R C 0.136 176.291 176.300 -0.243 0.000 1.069 331 R CA -0.389 55.472 56.100 -0.397 0.000 0.984 331 R CB 0.782 30.741 30.300 -0.569 0.000 1.003 331 R HN 0.048 nan 8.270 nan 0.000 0.459 332 E N 3.060 123.152 120.200 -0.180 0.000 2.415 332 E HA -0.053 4.297 4.350 -0.000 0.000 0.262 332 E C -0.870 175.674 176.600 -0.093 0.000 1.038 332 E CA 0.061 56.384 56.400 -0.128 0.000 0.921 332 E CB 0.698 30.341 29.700 -0.095 0.000 0.950 332 E HN 0.592 nan 8.360 nan 0.000 0.438 333 E N 2.897 123.050 120.200 -0.077 0.000 2.242 333 E HA 0.109 4.459 4.350 -0.000 0.000 0.275 333 E C -0.374 176.204 176.600 -0.037 0.000 1.002 333 E CA -0.586 55.785 56.400 -0.048 0.000 0.841 333 E CB 1.324 31.000 29.700 -0.040 0.000 1.109 333 E HN 0.524 nan 8.360 nan 0.000 0.394 334 E N 1.513 121.699 120.200 -0.025 0.000 2.373 334 E HA 0.151 4.501 4.350 -0.000 0.000 0.263 334 E C -0.720 175.870 176.600 -0.017 0.000 1.073 334 E CA -0.011 56.378 56.400 -0.019 0.000 0.894 334 E CB 0.927 30.620 29.700 -0.012 0.000 1.008 334 E HN 0.397 nan 8.360 nan 0.000 0.420 335 T N 0.000 114.545 114.554 -0.016 0.000 3.816 335 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 335 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 335 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 335 T HN 0.000 nan 8.240 nan 0.000 0.658