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 1ldm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKDKLIGH LATSQEPRSY NKITVVGVGA VGMACAISIL MKDLADEVAL DATA SEQUENCE VDVMEDKLKG EMMDLQHGSL FLHTAKIVSG KDYSVSAGSK LVVITAGARQ DATA SEQUENCE QEGESRLNLV QRNVNIFKFI IPNIVKHSPD CIILVVSNPV DVLTYVAWKL DATA SEQUENCE SGLPMHRIIG SGCNLDSARF RYLMGERLGV HSCSCHGWVI GEHGDSVPSV DATA SEQUENCE WSGMNVASIK LHPLDGTNKD KQDWKKLHKD VVDSAYEVIK LKGYTSWAIG DATA SEQUENCE LSVADLAETI MKNLCRVHPV STMVKDFYGI KDNVFLSLPC VLNDHGISNI DATA SEQUENCE VKMKLKPNEE QQLQKSATTL WDIQKDLKF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N 1.195 115.757 114.554 0.013 0.000 2.711 2 T HA 0.460 4.833 4.350 0.038 0.000 0.302 2 T C 0.896 175.602 174.700 0.009 0.000 1.373 2 T CA -0.106 62.000 62.100 0.011 0.000 1.000 2 T CB 1.121 69.999 68.868 0.015 0.000 1.483 2 T HN 0.728 nan 8.240 nan 0.000 0.499 3 L N 1.347 122.573 121.223 0.007 0.000 1.961 3 L HA -0.000 4.362 4.340 0.038 0.000 0.210 3 L C 2.686 179.557 176.870 0.003 0.000 1.072 3 L CA 1.671 56.513 54.840 0.003 0.000 0.749 3 L CB -0.334 41.726 42.059 0.000 0.000 0.889 3 L HN 0.668 nan 8.230 nan 0.000 0.432 4 K N -0.286 120.118 120.400 0.007 0.000 2.074 4 K HA -0.252 4.091 4.320 0.038 0.000 0.209 4 K C 1.648 178.257 176.600 0.014 0.000 1.048 4 K CA 2.070 58.362 56.287 0.009 0.000 0.926 4 K CB -0.128 32.384 32.500 0.020 0.000 0.713 4 K HN 0.393 nan 8.250 nan 0.000 0.444 5 D N 0.392 120.809 120.400 0.028 0.000 2.178 5 D HA -0.107 4.556 4.640 0.038 0.000 0.202 5 D C 1.675 177.983 176.300 0.014 0.000 0.974 5 D CA 1.142 55.167 54.000 0.041 0.000 0.841 5 D CB 0.091 40.920 40.800 0.049 0.000 0.953 5 D HN 0.304 nan 8.370 nan 0.000 0.478 6 K N -0.231 120.172 120.400 0.005 0.000 2.228 6 K HA -0.020 4.323 4.320 0.038 0.000 0.202 6 K C 1.858 178.449 176.600 -0.015 0.000 1.051 6 K CA 0.309 56.594 56.287 -0.002 0.000 0.960 6 K CB 0.281 32.780 32.500 -0.001 0.000 0.743 6 K HN 0.051 nan 8.250 nan 0.000 0.458 7 L N 0.662 121.872 121.223 -0.022 0.000 2.189 7 L HA 0.127 4.490 4.340 0.038 0.000 0.199 7 L C 0.307 177.141 176.870 -0.061 0.000 1.074 7 L CA 0.878 55.698 54.840 -0.033 0.000 0.783 7 L CB 0.376 42.419 42.059 -0.025 0.000 0.955 7 L HN -0.029 nan 8.230 nan 0.000 0.460 8 I N 1.408 121.926 120.570 -0.086 0.000 2.291 8 I HA 0.289 4.482 4.170 0.038 0.000 0.292 8 I C 0.853 176.769 176.117 -0.336 0.000 1.064 8 I CA -0.056 61.141 61.300 -0.172 0.000 1.269 8 I CB -0.375 37.540 38.000 -0.141 0.000 1.418 8 I HN 0.168 nan 8.210 nan 0.000 0.485 9 G N 6.572 115.177 108.800 -0.325 0.000 2.543 9 G HA2 0.430 4.412 3.960 0.038 0.000 0.290 9 G HA3 0.430 4.412 3.960 0.038 0.000 0.290 9 G C -0.374 174.142 174.900 -0.640 0.000 1.310 9 G CA -0.242 44.657 45.100 -0.335 0.000 1.025 9 G HN 0.652 nan 8.290 nan 0.000 0.502 10 H N -1.309 117.763 119.070 0.004 0.000 2.961 10 H HA 0.391 4.970 4.556 0.038 0.000 0.371 10 H C -0.834 174.497 175.328 0.005 0.000 1.190 10 H CA -0.541 55.510 56.048 0.005 0.000 1.138 10 H CB 1.892 31.657 29.762 0.005 0.000 1.816 10 H HN 0.157 nan 8.280 nan 0.000 0.551 11 L N 0.358 121.655 121.223 0.123 0.000 2.472 11 L HA 0.391 4.754 4.340 0.038 0.000 0.256 11 L C 1.885 178.796 176.870 0.068 0.000 1.111 11 L CA -0.163 54.718 54.840 0.068 0.000 0.800 11 L CB 0.178 42.265 42.059 0.046 0.000 1.286 11 L HN 0.831 nan 8.230 nan 0.000 0.479 12 A N -1.019 121.827 122.820 0.044 0.000 2.015 12 A HA 0.014 4.357 4.320 0.038 0.000 0.219 12 A C 0.998 178.599 177.584 0.027 0.000 1.163 12 A CA 1.297 53.353 52.037 0.032 0.000 0.646 12 A CB -0.534 18.479 19.000 0.023 0.000 0.806 12 A HN 0.654 nan 8.150 nan 0.000 0.448 13 T N -0.104 114.469 114.554 0.032 0.000 2.918 13 T HA 0.611 4.984 4.350 0.038 0.000 0.286 13 T C -0.494 174.228 174.700 0.036 0.000 1.026 13 T CA 0.316 62.433 62.100 0.028 0.000 1.031 13 T CB 1.459 70.342 68.868 0.026 0.000 1.046 13 T HN 0.790 nan 8.240 nan 0.000 0.479 14 S N 1.711 117.430 115.700 0.031 0.000 2.686 14 S HA 0.537 5.030 4.470 0.038 0.000 0.273 14 S C -1.937 172.681 174.600 0.030 0.000 1.060 14 S CA -1.176 57.046 58.200 0.036 0.000 0.845 14 S CB 1.479 64.707 63.200 0.046 0.000 1.086 14 S HN 0.911 nan 8.310 nan 0.000 0.461 15 Q N 0.106 119.927 119.800 0.035 0.000 2.501 15 Q HA 0.613 4.976 4.340 0.038 0.000 0.288 15 Q C -1.337 174.681 176.000 0.030 0.000 1.051 15 Q CA -0.926 54.896 55.803 0.032 0.000 0.788 15 Q CB 1.608 30.370 28.738 0.041 0.000 1.469 15 Q HN 0.750 nan 8.270 nan 0.000 0.416 16 E N 1.515 121.727 120.200 0.020 0.000 2.392 16 E HA 0.191 4.564 4.350 0.038 0.000 0.264 16 E C -2.013 174.589 176.600 0.003 0.000 1.024 16 E CA -1.396 55.008 56.400 0.007 0.000 0.903 16 E CB 0.495 30.192 29.700 -0.004 0.000 0.963 16 E HN 0.397 nan 8.360 nan 0.000 0.432 17 P HA 0.159 nan 4.420 nan 0.000 0.271 17 P C -1.082 176.179 177.300 -0.064 0.000 1.233 17 P CA -0.048 63.044 63.100 -0.014 0.000 0.789 17 P CB 0.567 32.262 31.700 -0.008 0.000 0.951 18 R N -0.204 120.226 120.500 -0.117 0.000 2.736 18 R HA 0.442 4.805 4.340 0.038 0.000 0.250 18 R C -1.686 174.403 176.300 -0.353 0.000 1.098 18 R CA -0.297 55.635 56.100 -0.280 0.000 0.978 18 R CB 0.501 30.524 30.300 -0.461 0.000 1.263 18 R HN 0.401 nan 8.270 nan 0.000 0.460 19 S N 3.489 119.000 115.700 -0.315 0.000 2.509 19 S HA 0.396 4.888 4.470 0.038 0.000 0.297 19 S C -0.467 173.991 174.600 -0.236 0.000 1.118 19 S CA -0.511 57.586 58.200 -0.171 0.000 1.074 19 S CB 0.873 64.041 63.200 -0.054 0.000 1.038 19 S HN 0.629 nan 8.310 nan 0.000 0.498 20 Y N 0.472 120.785 120.300 0.022 0.000 2.481 20 Y HA 0.316 4.888 4.550 0.036 0.000 0.247 20 Y C 0.119 176.034 175.900 0.026 0.000 1.151 20 Y CA -0.601 57.514 58.100 0.025 0.000 1.238 20 Y CB 0.146 38.621 38.460 0.024 0.000 1.179 20 Y HN 0.516 nan 8.280 nan 0.000 0.524 21 N N 0.985 119.776 118.700 0.151 0.000 2.791 21 N HA 0.129 4.892 4.740 0.038 0.000 0.265 21 N C -1.004 174.545 175.510 0.066 0.000 1.580 21 N CA -0.498 52.611 53.050 0.098 0.000 0.809 21 N CB 0.771 39.310 38.487 0.086 0.000 1.178 21 N HN 0.034 nan 8.380 nan 0.000 0.499 22 K N 1.563 121.996 120.400 0.055 0.000 2.156 22 K HA 0.529 4.872 4.320 0.038 0.000 0.271 22 K C -0.979 175.642 176.600 0.035 0.000 0.995 22 K CA -0.368 55.940 56.287 0.035 0.000 0.890 22 K CB 0.911 33.423 32.500 0.019 0.000 1.073 22 K HN 0.225 nan 8.250 nan 0.000 0.454 23 I N 2.652 123.238 120.570 0.027 0.000 2.498 23 I HA 0.191 4.384 4.170 0.038 0.000 0.290 23 I C -0.769 175.358 176.117 0.016 0.000 1.032 23 I CA -0.635 60.681 61.300 0.025 0.000 1.073 23 I CB 2.546 40.562 38.000 0.025 0.000 1.251 23 I HN 0.576 nan 8.210 nan 0.000 0.426 24 T N 5.358 119.923 114.554 0.018 0.000 2.786 24 T HA 0.417 4.790 4.350 0.038 0.000 0.283 24 T C -0.403 174.302 174.700 0.009 0.000 0.992 24 T CA -0.434 61.672 62.100 0.010 0.000 0.954 24 T CB 1.498 70.381 68.868 0.026 0.000 0.934 24 T HN 0.134 nan 8.240 nan 0.000 0.440 25 V N 4.652 124.563 119.914 -0.005 0.000 2.333 25 V HA 0.272 4.415 4.120 0.038 0.000 0.274 25 V C 0.132 176.214 176.094 -0.019 0.000 1.028 25 V CA -0.685 61.611 62.300 -0.007 0.000 0.851 25 V CB 1.347 33.164 31.823 -0.010 0.000 1.000 25 V HN 0.694 nan 8.190 nan 0.000 0.456 26 V N 4.881 124.793 119.914 -0.004 0.000 2.353 26 V HA 0.771 4.914 4.120 0.038 0.000 0.264 26 V C 0.711 176.798 176.094 -0.011 0.000 1.049 26 V CA 0.497 62.794 62.300 -0.006 0.000 0.896 26 V CB 0.573 32.428 31.823 0.054 0.000 1.025 26 V HN 1.185 nan 8.190 nan 0.000 0.475 27 G N 3.780 112.560 108.800 -0.033 0.000 3.306 27 G HA2 0.031 4.014 3.960 0.038 0.000 0.672 27 G HA3 0.031 4.014 3.960 0.038 0.000 0.672 27 G C -0.665 174.206 174.900 -0.049 0.000 1.212 27 G CA -0.407 44.675 45.100 -0.030 0.000 1.150 27 G HN 1.466 nan 8.290 nan 0.000 0.509 28 V N 1.472 121.350 119.914 -0.061 0.000 2.615 28 V HA 0.816 4.959 4.120 0.038 0.000 0.308 28 V C 0.932 176.974 176.094 -0.086 0.000 1.257 28 V CA 0.562 62.821 62.300 -0.070 0.000 1.454 28 V CB 0.281 32.064 31.823 -0.067 0.000 1.537 28 V HN 1.546 nan 8.190 nan 0.000 0.566 29 G N 0.548 109.286 108.800 -0.104 0.000 2.887 29 G HA2 0.625 4.608 3.960 0.038 0.000 0.277 29 G HA3 0.625 4.608 3.960 0.038 0.000 0.277 29 G C 0.897 175.674 174.900 -0.205 0.000 1.346 29 G CA -0.218 44.791 45.100 -0.150 0.000 1.058 29 G HN 0.704 nan 8.290 nan 0.000 0.535 30 A N -0.999 121.631 122.820 -0.316 0.000 1.870 30 A HA -0.129 4.214 4.320 0.038 0.000 0.219 30 A C 2.537 179.937 177.584 -0.306 0.000 1.224 30 A CA 2.854 54.636 52.037 -0.425 0.000 0.650 30 A CB -1.138 17.428 19.000 -0.723 0.000 0.836 30 A HN 0.797 nan 8.150 nan 0.000 0.454 31 V N 0.043 119.830 119.914 -0.211 0.000 2.407 31 V HA -0.185 3.958 4.120 0.038 0.000 0.248 31 V C 2.763 178.792 176.094 -0.109 0.000 1.055 31 V CA 1.876 64.096 62.300 -0.133 0.000 1.049 31 V CB -1.843 29.936 31.823 -0.073 0.000 0.662 31 V HN 0.728 nan 8.190 nan 0.000 0.455 32 G N 0.516 109.253 108.800 -0.105 0.000 2.721 32 G HA2 -0.324 3.659 3.960 0.038 0.000 0.218 32 G HA3 -0.324 3.659 3.960 0.038 0.000 0.218 32 G C 1.446 176.307 174.900 -0.065 0.000 1.265 32 G CA 1.574 46.630 45.100 -0.074 0.000 0.796 32 G HN 0.358 nan 8.290 nan 0.000 0.620 33 M N 1.140 120.690 119.600 -0.084 0.000 2.279 33 M HA 0.025 4.528 4.480 0.038 0.000 0.264 33 M C 2.913 179.198 176.300 -0.026 0.000 1.062 33 M CA 1.223 56.492 55.300 -0.051 0.000 1.099 33 M CB -1.425 31.137 32.600 -0.063 0.000 1.394 33 M HN 0.364 nan 8.290 nan 0.000 0.426 34 A N 0.107 122.868 122.820 -0.097 0.000 1.855 34 A HA -0.149 4.194 4.320 0.038 0.000 0.215 34 A C 2.542 180.158 177.584 0.052 0.000 1.191 34 A CA 1.754 53.776 52.037 -0.026 0.000 0.613 34 A CB -1.227 17.679 19.000 -0.156 0.000 0.829 34 A HN 0.565 nan 8.150 nan 0.000 0.442 35 C N -0.719 118.585 119.300 0.008 0.000 2.413 35 C HA -0.006 4.477 4.460 0.038 0.000 0.276 35 C C 3.309 178.319 174.990 0.034 0.000 1.236 35 C CA 0.856 59.888 59.018 0.023 0.000 1.735 35 C CB -1.514 26.229 27.740 0.005 0.000 2.031 35 C HN 0.696 nan 8.230 nan 0.000 0.474 36 A N 0.022 122.856 122.820 0.023 0.000 1.908 36 A HA -0.152 4.191 4.320 0.038 0.000 0.218 36 A C 2.201 179.816 177.584 0.050 0.000 1.181 36 A CA 1.664 53.718 52.037 0.028 0.000 0.627 36 A CB -0.633 18.373 19.000 0.010 0.000 0.818 36 A HN 0.563 nan 8.150 nan 0.000 0.445 37 I N -0.240 120.377 120.570 0.078 0.000 2.439 37 I HA -0.118 4.075 4.170 0.038 0.000 0.251 37 I C 2.182 178.355 176.117 0.093 0.000 1.139 37 I CA 1.541 62.901 61.300 0.099 0.000 1.438 37 I CB -0.621 37.472 38.000 0.154 0.000 1.085 37 I HN 0.284 nan 8.210 nan 0.000 0.427 38 S N 1.572 117.333 115.700 0.101 0.000 2.349 38 S HA -0.173 4.320 4.470 0.038 0.000 0.216 38 S C 1.990 176.628 174.600 0.063 0.000 1.033 38 S CA 1.641 59.891 58.200 0.084 0.000 1.021 38 S CB -0.444 62.809 63.200 0.089 0.000 0.968 38 S HN 0.393 nan 8.310 nan 0.000 0.426 39 I N 1.773 122.375 120.570 0.054 0.000 2.143 39 I HA -0.288 3.905 4.170 0.038 0.000 0.245 39 I C 2.248 178.397 176.117 0.052 0.000 1.068 39 I CA 1.304 62.632 61.300 0.047 0.000 1.326 39 I CB -0.606 37.416 38.000 0.038 0.000 1.028 39 I HN 0.230 nan 8.210 nan 0.000 0.412 40 L N -0.651 120.604 121.223 0.053 0.000 1.990 40 L HA -0.302 4.061 4.340 0.038 0.000 0.213 40 L C 2.674 179.584 176.870 0.065 0.000 1.072 40 L CA 1.753 56.627 54.840 0.057 0.000 0.755 40 L CB -0.447 41.644 42.059 0.053 0.000 0.889 40 L HN 0.296 nan 8.230 nan 0.000 0.432 41 M N -0.578 119.060 119.600 0.062 0.000 2.358 41 M HA -0.177 4.326 4.480 0.038 0.000 0.264 41 M C 1.579 177.919 176.300 0.067 0.000 1.064 41 M CA 1.714 57.050 55.300 0.060 0.000 1.093 41 M CB 0.026 32.655 32.600 0.049 0.000 1.401 41 M HN -0.009 nan 8.290 nan 0.000 0.440 42 K N -0.145 120.293 120.400 0.063 0.000 2.410 42 K HA 0.056 4.399 4.320 0.038 0.000 0.200 42 K C -0.603 176.036 176.600 0.066 0.000 1.023 42 K CA -0.049 56.274 56.287 0.061 0.000 1.149 42 K CB 0.208 32.739 32.500 0.051 0.000 0.859 42 K HN 0.171 nan 8.250 nan 0.000 0.514 43 D N 1.264 121.712 120.400 0.080 0.000 2.755 43 D HA -0.195 4.468 4.640 0.038 0.000 0.227 43 D C 0.447 176.783 176.300 0.059 0.000 1.211 43 D CA 0.453 54.504 54.000 0.084 0.000 0.663 43 D CB -0.599 40.259 40.800 0.096 0.000 0.983 43 D HN 0.114 nan 8.370 nan 0.000 0.407 44 L N -0.537 120.718 121.223 0.054 0.000 2.249 44 L HA 0.277 4.640 4.340 0.038 0.000 0.207 44 L C 1.399 178.296 176.870 0.045 0.000 1.090 44 L CA 1.168 56.035 54.840 0.045 0.000 0.802 44 L CB -0.240 41.843 42.059 0.040 0.000 0.947 44 L HN 0.340 nan 8.230 nan 0.000 0.453 45 A N -0.833 122.016 122.820 0.049 0.000 2.384 45 A HA 0.529 4.872 4.320 0.038 0.000 0.312 45 A C 0.063 177.680 177.584 0.055 0.000 1.113 45 A CA -0.178 51.889 52.037 0.049 0.000 0.779 45 A CB 0.816 19.840 19.000 0.041 0.000 1.307 45 A HN 0.242 nan 8.150 nan 0.000 0.436 46 D N -0.084 120.352 120.400 0.060 0.000 2.339 46 D HA 0.092 4.755 4.640 0.038 0.000 0.217 46 D C 0.257 176.584 176.300 0.044 0.000 1.050 46 D CA 0.444 54.482 54.000 0.062 0.000 0.856 46 D CB 0.405 41.253 40.800 0.081 0.000 0.922 46 D HN 0.625 nan 8.370 nan 0.000 0.518 47 E N -0.173 120.048 120.200 0.035 0.000 2.321 47 E HA 0.455 4.828 4.350 0.038 0.000 0.281 47 E C -2.006 174.602 176.600 0.014 0.000 0.910 47 E CA -0.795 55.616 56.400 0.018 0.000 0.770 47 E CB 2.337 32.040 29.700 0.004 0.000 1.225 47 E HN -0.160 nan 8.360 nan 0.000 0.417 48 V N 2.517 122.434 119.914 0.005 0.000 2.531 48 V HA 0.780 4.923 4.120 0.038 0.000 0.301 48 V C -0.585 175.499 176.094 -0.016 0.000 1.034 48 V CA -0.458 61.842 62.300 0.001 0.000 0.865 48 V CB 1.512 33.339 31.823 0.007 0.000 0.995 48 V HN 0.769 nan 8.190 nan 0.000 0.424 49 A N 6.351 129.158 122.820 -0.021 0.000 2.318 49 A HA 0.911 5.254 4.320 0.038 0.000 0.317 49 A C -0.915 176.637 177.584 -0.055 0.000 1.159 49 A CA -0.499 51.512 52.037 -0.043 0.000 0.799 49 A CB 0.790 19.765 19.000 -0.041 0.000 1.194 49 A HN 0.785 nan 8.150 nan 0.000 0.479 50 L N 2.286 123.466 121.223 -0.073 0.000 2.325 50 L HA 0.776 5.139 4.340 0.038 0.000 0.278 50 L C -0.675 176.118 176.870 -0.128 0.000 1.023 50 L CA -1.015 53.776 54.840 -0.082 0.000 0.811 50 L CB 1.733 43.751 42.059 -0.069 0.000 1.249 50 L HN 0.382 nan 8.230 nan 0.000 0.431 51 V N 0.739 120.560 119.914 -0.154 0.000 2.709 51 V HA 0.613 4.756 4.120 0.038 0.000 0.308 51 V C -0.979 174.998 176.094 -0.195 0.000 1.062 51 V CA -0.483 61.663 62.300 -0.257 0.000 0.901 51 V CB 2.231 33.766 31.823 -0.480 0.000 1.003 51 V HN 0.761 nan 8.190 nan 0.000 0.425 52 D N 1.044 121.333 120.400 -0.186 0.000 2.654 52 D HA 0.315 4.978 4.640 0.038 0.000 0.231 52 D C 0.508 176.745 176.300 -0.106 0.000 1.239 52 D CA -0.232 53.698 54.000 -0.116 0.000 0.790 52 D CB 2.848 43.596 40.800 -0.085 0.000 1.480 52 D HN 0.375 nan 8.370 nan 0.000 0.442 53 V N -0.215 119.661 119.914 -0.063 0.000 2.548 53 V HA 0.139 4.282 4.120 0.038 0.000 0.249 53 V C 1.422 177.485 176.094 -0.052 0.000 1.055 53 V CA 0.752 63.022 62.300 -0.050 0.000 1.065 53 V CB -0.558 31.248 31.823 -0.028 0.000 0.681 53 V HN 0.463 nan 8.190 nan 0.000 0.462 54 M N 1.432 121.001 119.600 -0.051 0.000 2.341 54 M HA 0.173 4.675 4.480 0.038 0.000 0.336 54 M C 1.057 177.325 176.300 -0.053 0.000 1.489 54 M CA 0.317 55.589 55.300 -0.048 0.000 1.278 54 M CB 0.557 33.130 32.600 -0.045 0.000 1.657 54 M HN 0.344 nan 8.290 nan 0.000 0.455 55 E N 1.157 121.328 120.200 -0.050 0.000 2.208 55 E HA -0.157 4.216 4.350 0.038 0.000 0.193 55 E C 0.716 177.289 176.600 -0.045 0.000 0.988 55 E CA 0.889 57.259 56.400 -0.051 0.000 0.828 55 E CB 0.325 29.997 29.700 -0.046 0.000 0.763 55 E HN 0.693 nan 8.360 nan 0.000 0.478 56 D N 0.501 120.878 120.400 -0.038 0.000 2.120 56 D HA -0.122 4.541 4.640 0.038 0.000 0.202 56 D C 1.816 178.095 176.300 -0.034 0.000 0.972 56 D CA 0.938 54.919 54.000 -0.032 0.000 0.837 56 D CB -0.042 40.743 40.800 -0.025 0.000 0.989 56 D HN -0.104 nan 8.370 nan 0.000 0.469 57 K N 0.817 121.194 120.400 -0.038 0.000 2.032 57 K HA -0.120 4.223 4.320 0.038 0.000 0.209 57 K C 1.922 178.493 176.600 -0.049 0.000 1.048 57 K CA 0.772 57.034 56.287 -0.042 0.000 0.927 57 K CB -0.780 31.692 32.500 -0.047 0.000 0.712 57 K HN 0.068 nan 8.250 nan 0.000 0.441 58 L N 1.379 122.568 121.223 -0.056 0.000 1.970 58 L HA -0.171 4.191 4.340 0.038 0.000 0.212 58 L C 1.942 178.775 176.870 -0.062 0.000 1.071 58 L CA 2.012 56.813 54.840 -0.065 0.000 0.751 58 L CB -0.691 41.322 42.059 -0.076 0.000 0.889 58 L HN 0.153 nan 8.230 nan 0.000 0.432 59 K N -0.585 119.780 120.400 -0.057 0.000 2.152 59 K HA -0.115 4.228 4.320 0.038 0.000 0.206 59 K C 1.901 178.468 176.600 -0.055 0.000 1.048 59 K CA 1.282 57.535 56.287 -0.056 0.000 0.933 59 K CB -0.633 31.840 32.500 -0.045 0.000 0.721 59 K HN 0.616 nan 8.250 nan 0.000 0.447 60 G N 1.187 109.961 108.800 -0.044 0.000 2.408 60 G HA2 -0.179 3.804 3.960 0.038 0.000 0.215 60 G HA3 -0.179 3.804 3.960 0.038 0.000 0.215 60 G C 1.361 176.234 174.900 -0.044 0.000 1.156 60 G CA 0.167 45.247 45.100 -0.034 0.000 0.793 60 G HN 0.187 nan 8.290 nan 0.000 0.535 61 E N 0.150 120.323 120.200 -0.045 0.000 2.072 61 E HA -0.102 4.271 4.350 0.038 0.000 0.191 61 E C 2.328 178.892 176.600 -0.060 0.000 0.985 61 E CA 0.651 57.026 56.400 -0.043 0.000 0.801 61 E CB -0.417 29.256 29.700 -0.044 0.000 0.750 61 E HN 0.494 nan 8.360 nan 0.000 0.452 62 M N -0.006 119.550 119.600 -0.073 0.000 2.065 62 M HA -0.211 4.292 4.480 0.038 0.000 0.259 62 M C 2.374 178.590 176.300 -0.139 0.000 1.069 62 M CA 1.538 56.786 55.300 -0.087 0.000 1.110 62 M CB -0.098 32.452 32.600 -0.083 0.000 1.328 62 M HN 0.072 nan 8.290 nan 0.000 0.405 63 M N 0.065 119.557 119.600 -0.180 0.000 2.080 63 M HA -0.270 4.233 4.480 0.038 0.000 0.260 63 M C 1.733 177.692 176.300 -0.567 0.000 1.068 63 M CA 2.170 57.251 55.300 -0.366 0.000 1.109 63 M CB -0.534 31.927 32.600 -0.232 0.000 1.342 63 M HN 0.329 nan 8.290 nan 0.000 0.405 64 D N 0.190 120.451 120.400 -0.232 0.000 2.123 64 D HA -0.141 4.522 4.640 0.038 0.000 0.196 64 D C 1.858 178.136 176.300 -0.037 0.000 0.992 64 D CA 1.351 55.315 54.000 -0.061 0.000 0.833 64 D CB -0.092 40.715 40.800 0.012 0.000 0.954 64 D HN 0.327 nan 8.370 nan 0.000 0.455 65 L N -0.159 121.029 121.223 -0.058 0.000 2.109 65 L HA -0.081 4.282 4.340 0.038 0.000 0.207 65 L C 2.661 179.521 176.870 -0.017 0.000 1.086 65 L CA 0.681 55.516 54.840 -0.008 0.000 0.760 65 L CB -0.395 41.659 42.059 -0.009 0.000 0.910 65 L HN 0.016 nan 8.230 nan 0.000 0.437 66 Q N -0.338 119.400 119.800 -0.104 0.000 2.096 66 Q HA -0.231 4.132 4.340 0.038 0.000 0.204 66 Q C 1.963 177.962 176.000 -0.001 0.000 0.982 66 Q CA 1.760 57.509 55.803 -0.091 0.000 0.850 66 Q CB -0.275 28.377 28.738 -0.145 0.000 0.901 66 Q HN 0.644 nan 8.270 nan 0.000 0.422 67 H N -1.527 117.558 119.070 0.025 0.000 2.543 67 H HA -0.037 4.541 4.556 0.037 0.000 0.286 67 H C 1.497 176.865 175.328 0.066 0.000 1.037 67 H CA 0.257 56.324 56.048 0.032 0.000 1.250 67 H CB 0.103 29.891 29.762 0.045 0.000 1.373 67 H HN 0.293 nan 8.280 nan 0.000 0.580 68 G N -0.875 108.046 108.800 0.203 0.000 3.393 68 G HA2 -0.011 3.971 3.960 0.038 0.000 0.255 68 G HA3 -0.011 3.971 3.960 0.038 0.000 0.255 68 G C 1.187 176.175 174.900 0.148 0.000 1.097 68 G CA -0.151 45.115 45.100 0.277 0.000 0.780 68 G HN 0.176 nan 8.290 nan 0.000 0.540 69 S N 0.776 116.493 115.700 0.029 0.000 2.359 69 S HA -0.179 4.314 4.470 0.038 0.000 0.224 69 S C 2.210 176.748 174.600 -0.104 0.000 1.035 69 S CA 1.227 59.413 58.200 -0.024 0.000 1.018 69 S CB -0.277 62.908 63.200 -0.024 0.000 0.876 69 S HN 0.371 nan 8.310 nan 0.000 0.448 70 L N 1.160 122.232 121.223 -0.252 0.000 2.151 70 L HA -0.120 4.243 4.340 0.038 0.000 0.215 70 L C 0.989 177.681 176.870 -0.298 0.000 1.084 70 L CA 1.790 56.398 54.840 -0.387 0.000 0.764 70 L CB -0.629 40.976 42.059 -0.757 0.000 0.891 70 L HN 0.337 nan 8.230 nan 0.000 0.435 71 F N -0.816 119.090 119.950 -0.073 0.000 2.713 71 F HA 0.373 4.919 4.527 0.031 0.000 0.294 71 F C 0.354 176.069 175.800 -0.142 0.000 1.152 71 F CA -0.554 57.389 58.000 -0.095 0.000 1.385 71 F CB -0.079 38.893 39.000 -0.047 0.000 0.981 71 F HN -0.051 nan 8.300 nan 0.000 0.514 72 L N -1.271 119.902 121.223 -0.084 0.000 2.485 72 L HA 0.464 4.826 4.340 0.038 0.000 0.245 72 L C -0.257 176.426 176.870 -0.310 0.000 1.137 72 L CA -0.925 53.834 54.840 -0.134 0.000 0.954 72 L CB 1.701 43.761 42.059 0.002 0.000 1.560 72 L HN -0.123 nan 8.230 nan 0.000 0.403 73 H N -0.454 118.644 119.070 0.047 0.000 2.907 73 H HA 0.194 4.759 4.556 0.015 0.000 0.233 73 H C -0.964 174.383 175.328 0.032 0.000 1.285 73 H CA -0.012 56.057 56.048 0.035 0.000 0.981 73 H CB 1.324 31.107 29.762 0.035 0.000 2.255 73 H HN 0.341 nan 8.280 nan 0.000 0.601 74 T N 0.091 114.717 114.554 0.121 0.000 2.864 74 T HA 0.495 4.868 4.350 0.038 0.000 0.310 74 T C 1.126 175.859 174.700 0.055 0.000 1.040 74 T CA 0.086 62.234 62.100 0.080 0.000 0.977 74 T CB 0.649 69.553 68.868 0.061 0.000 0.976 74 T HN 0.348 nan 8.240 nan 0.000 0.459 75 A N 5.063 127.916 122.820 0.055 0.000 2.067 75 A HA 0.219 4.562 4.320 0.038 0.000 0.219 75 A C 1.035 178.632 177.584 0.022 0.000 1.158 75 A CA 0.984 53.045 52.037 0.040 0.000 0.661 75 A CB 0.024 19.051 19.000 0.045 0.000 0.801 75 A HN 0.648 nan 8.150 nan 0.000 0.452 76 K N -0.130 120.281 120.400 0.018 0.000 2.565 76 K HA 0.610 4.953 4.320 0.038 0.000 0.249 76 K C -1.863 174.735 176.600 -0.003 0.000 0.958 76 K CA -0.338 55.951 56.287 0.003 0.000 0.806 76 K CB 1.474 33.974 32.500 -0.001 0.000 1.194 76 K HN 0.233 nan 8.250 nan 0.000 0.434 77 I N 4.602 125.164 120.570 -0.013 0.000 2.418 77 I HA 0.371 4.564 4.170 0.038 0.000 0.287 77 I C -0.126 175.970 176.117 -0.035 0.000 1.008 77 I CA -1.093 60.194 61.300 -0.022 0.000 1.104 77 I CB 1.686 39.672 38.000 -0.023 0.000 1.264 77 I HN 0.289 nan 8.210 nan 0.000 0.438 78 V N 2.846 122.736 119.914 -0.040 0.000 3.126 78 V HA 0.988 5.131 4.120 0.038 0.000 0.314 78 V C -0.452 175.603 176.094 -0.064 0.000 1.138 78 V CA -0.440 61.830 62.300 -0.051 0.000 1.034 78 V CB 2.123 33.917 31.823 -0.048 0.000 1.075 78 V HN 0.878 nan 8.190 nan 0.000 0.442 79 S N 0.284 115.939 115.700 -0.075 0.000 2.565 79 S HA 0.932 5.425 4.470 0.038 0.000 0.274 79 S C -0.528 174.009 174.600 -0.104 0.000 1.144 79 S CA 0.079 58.224 58.200 -0.092 0.000 0.849 79 S CB 1.066 64.216 63.200 -0.084 0.000 1.103 79 S HN 2.755 nan 8.310 nan 0.000 0.455 80 G N 1.024 109.743 108.800 -0.134 0.000 2.387 80 G HA2 0.428 4.411 3.960 0.038 0.000 0.294 80 G HA3 0.428 4.411 3.960 0.038 0.000 0.294 80 G C -0.531 174.255 174.900 -0.191 0.000 1.509 80 G CA -0.554 44.464 45.100 -0.137 0.000 0.806 80 G HN 0.737 nan 8.290 nan 0.000 0.546 81 K N -0.858 119.443 120.400 -0.165 0.000 2.305 81 K HA 0.038 4.381 4.320 0.038 0.000 0.199 81 K C 0.500 176.968 176.600 -0.220 0.000 1.047 81 K CA 0.839 57.013 56.287 -0.188 0.000 0.976 81 K CB 0.104 32.538 32.500 -0.110 0.000 0.765 81 K HN 0.562 nan 8.250 nan 0.000 0.474 82 D N -1.112 119.187 120.400 -0.168 0.000 2.295 82 D HA -0.043 4.620 4.640 0.038 0.000 0.248 82 D C 0.024 176.212 176.300 -0.187 0.000 1.154 82 D CA -0.235 53.700 54.000 -0.108 0.000 0.857 82 D CB 0.583 41.347 40.800 -0.060 0.000 1.117 82 D HN 0.014 nan 8.370 nan 0.000 0.468 83 Y N 2.361 122.567 120.300 -0.158 0.000 2.749 83 Y HA -0.061 4.512 4.550 0.038 0.000 0.321 83 Y C 2.362 177.889 175.900 -0.622 0.000 1.195 83 Y CA 0.494 58.448 58.100 -0.243 0.000 1.338 83 Y CB -0.126 38.299 38.460 -0.057 0.000 1.017 83 Y HN 0.514 nan 8.280 nan 0.000 0.517 84 S N -1.272 114.115 115.700 -0.522 0.000 2.436 84 S HA -0.104 4.389 4.470 0.038 0.000 0.228 84 S C 2.157 176.599 174.600 -0.263 0.000 1.014 84 S CA 0.788 58.644 58.200 -0.575 0.000 0.950 84 S CB -0.373 62.653 63.200 -0.289 0.000 0.784 84 S HN 0.266 nan 8.310 nan 0.000 0.504 85 V N 2.445 122.237 119.914 -0.204 0.000 2.469 85 V HA -0.105 4.038 4.120 0.038 0.000 0.251 85 V C 2.498 178.535 176.094 -0.096 0.000 1.064 85 V CA 2.054 64.273 62.300 -0.134 0.000 1.066 85 V CB -0.570 31.161 31.823 -0.154 0.000 0.667 85 V HN 0.811 nan 8.190 nan 0.000 0.461 86 S N -0.225 115.425 115.700 -0.083 0.000 2.575 86 S HA 0.339 4.832 4.470 0.038 0.000 0.215 86 S C 0.935 175.556 174.600 0.034 0.000 0.966 86 S CA 0.271 58.467 58.200 -0.007 0.000 0.911 86 S CB -0.191 63.048 63.200 0.065 0.000 0.780 86 S HN 0.533 nan 8.310 nan 0.000 0.514 87 A N 1.131 123.966 122.820 0.025 0.000 2.546 87 A HA 0.486 4.829 4.320 0.038 0.000 0.243 87 A C 1.477 179.091 177.584 0.050 0.000 1.063 87 A CA 0.290 52.376 52.037 0.083 0.000 0.757 87 A CB -1.163 17.889 19.000 0.087 0.000 0.991 87 A HN 1.684 nan 8.150 nan 0.000 0.503 88 G N 2.468 111.303 108.800 0.058 0.000 2.221 88 G HA2 -0.179 3.804 3.960 0.038 0.000 0.265 88 G HA3 -0.179 3.804 3.960 0.038 0.000 0.265 88 G C 0.340 175.262 174.900 0.036 0.000 1.041 88 G CA 0.369 45.493 45.100 0.039 0.000 0.807 88 G HN 1.166 nan 8.290 nan 0.000 0.502 89 S N -0.251 115.476 115.700 0.045 0.000 2.565 89 S HA 0.432 4.925 4.470 0.038 0.000 0.276 89 S C 1.327 175.958 174.600 0.051 0.000 1.326 89 S CA -0.382 57.844 58.200 0.043 0.000 1.045 89 S CB 1.512 64.740 63.200 0.045 0.000 0.918 89 S HN 0.308 nan 8.310 nan 0.000 0.505 90 K N 0.801 121.233 120.400 0.054 0.000 2.284 90 K HA 0.313 4.656 4.320 0.038 0.000 0.198 90 K C 0.197 176.830 176.600 0.055 0.000 1.048 90 K CA 0.438 56.763 56.287 0.063 0.000 0.987 90 K CB 0.026 32.568 32.500 0.069 0.000 0.800 90 K HN 0.503 nan 8.250 nan 0.000 0.486 91 L N 0.827 122.077 121.223 0.045 0.000 2.464 91 L HA 0.361 4.724 4.340 0.038 0.000 0.266 91 L C -1.630 175.261 176.870 0.035 0.000 0.965 91 L CA -0.767 54.096 54.840 0.038 0.000 0.833 91 L CB 2.244 44.322 42.059 0.033 0.000 1.296 91 L HN -0.329 nan 8.230 nan 0.000 0.405 92 V N 5.153 125.087 119.914 0.033 0.000 2.407 92 V HA 0.410 4.553 4.120 0.038 0.000 0.291 92 V C -0.325 175.786 176.094 0.027 0.000 1.018 92 V CA -0.612 61.708 62.300 0.032 0.000 0.842 92 V CB 1.910 33.754 31.823 0.035 0.000 0.996 92 V HN 0.444 nan 8.190 nan 0.000 0.426 93 V N 6.560 126.488 119.914 0.024 0.000 2.370 93 V HA 0.517 4.660 4.120 0.038 0.000 0.283 93 V C -0.113 175.995 176.094 0.023 0.000 1.023 93 V CA -0.391 61.923 62.300 0.024 0.000 0.857 93 V CB 1.568 33.401 31.823 0.017 0.000 0.985 93 V HN 0.685 nan 8.190 nan 0.000 0.443 94 I N 3.934 124.526 120.570 0.037 0.000 2.377 94 I HA 0.428 4.621 4.170 0.038 0.000 0.293 94 I C 0.839 177.005 176.117 0.080 0.000 0.987 94 I CA 0.148 61.468 61.300 0.035 0.000 1.185 94 I CB 1.947 39.930 38.000 -0.028 0.000 1.341 94 I HN 0.599 nan 8.210 nan 0.000 0.455 95 T N 3.931 118.522 114.554 0.061 0.000 3.058 95 T HA 0.274 4.647 4.350 0.038 0.000 0.278 95 T C 0.505 175.246 174.700 0.069 0.000 0.974 95 T CA -0.218 61.916 62.100 0.056 0.000 0.893 95 T CB 0.514 69.387 68.868 0.009 0.000 1.138 95 T HN 0.634 nan 8.240 nan 0.000 0.529 96 A N 1.166 124.040 122.820 0.090 0.000 2.462 96 A HA 0.692 5.035 4.320 0.038 0.000 0.243 96 A C 0.841 178.520 177.584 0.158 0.000 1.076 96 A CA 0.544 52.638 52.037 0.096 0.000 0.773 96 A CB -0.303 18.747 19.000 0.084 0.000 1.010 96 A HN 0.671 nan 8.150 nan 0.000 0.493 97 G N -0.608 108.254 108.800 0.103 0.000 2.345 97 G HA2 0.591 4.574 3.960 0.038 0.000 0.310 97 G HA3 0.591 4.574 3.960 0.038 0.000 0.310 97 G C -0.349 174.581 174.900 0.050 0.000 1.476 97 G CA -0.106 45.058 45.100 0.105 0.000 0.978 97 G HN 1.909 nan 8.290 nan 0.000 0.656 98 A N 0.100 122.945 122.820 0.042 0.000 2.386 98 A HA 0.839 5.182 4.320 0.038 0.000 0.246 98 A C 0.884 178.478 177.584 0.017 0.000 1.089 98 A CA 0.891 52.941 52.037 0.021 0.000 0.790 98 A CB 0.369 19.381 19.000 0.020 0.000 1.042 98 A HN 1.677 nan 8.150 nan 0.000 0.497 99 R N -0.015 120.493 120.500 0.014 0.000 2.912 99 R HA 0.517 4.880 4.340 0.038 0.000 0.262 99 R C -1.069 175.248 176.300 0.028 0.000 1.057 99 R CA -0.840 55.272 56.100 0.019 0.000 0.981 99 R CB 0.808 31.118 30.300 0.016 0.000 1.201 99 R HN 0.710 nan 8.270 nan 0.000 0.484 100 Q N 1.397 121.217 119.800 0.033 0.000 2.311 100 Q HA 0.013 4.376 4.340 0.038 0.000 0.272 100 Q C -0.571 175.464 176.000 0.058 0.000 1.012 100 Q CA 0.062 55.894 55.803 0.048 0.000 0.891 100 Q CB 0.899 29.667 28.738 0.050 0.000 1.201 100 Q HN 0.375 nan 8.270 nan 0.000 0.391 101 Q N 1.715 121.549 119.800 0.058 0.000 2.249 101 Q HA 0.069 4.432 4.340 0.038 0.000 0.226 101 Q C -0.866 175.178 176.000 0.072 0.000 0.983 101 Q CA -0.348 55.488 55.803 0.055 0.000 0.930 101 Q CB 0.871 29.633 28.738 0.040 0.000 1.193 101 Q HN 0.534 nan 8.270 nan 0.000 0.508 102 E N 0.149 120.389 120.200 0.067 0.000 2.384 102 E HA 0.317 4.690 4.350 0.038 0.000 0.266 102 E C 0.340 176.983 176.600 0.071 0.000 1.012 102 E CA 0.308 56.759 56.400 0.084 0.000 0.901 102 E CB 0.152 29.890 29.700 0.063 0.000 0.967 102 E HN 0.799 nan 8.360 nan 0.000 0.435 103 G N 2.121 110.982 108.800 0.101 0.000 2.176 103 G HA2 -0.365 3.618 3.960 0.038 0.000 0.253 103 G HA3 -0.365 3.618 3.960 0.038 0.000 0.253 103 G C 0.071 174.984 174.900 0.023 0.000 0.979 103 G CA 0.372 45.470 45.100 -0.004 0.000 0.641 103 G HN 0.730 nan 8.290 nan 0.000 0.530 104 E N 1.299 121.570 120.200 0.118 0.000 2.249 104 E HA 0.553 4.926 4.350 0.038 0.000 0.280 104 E C 0.961 177.677 176.600 0.194 0.000 1.016 104 E CA 0.097 56.557 56.400 0.101 0.000 0.830 104 E CB 0.729 30.470 29.700 0.069 0.000 1.081 104 E HN 0.476 nan 8.360 nan 0.000 0.395 105 S N 3.701 119.485 115.700 0.140 0.000 2.603 105 S HA 0.162 4.655 4.470 0.038 0.000 0.268 105 S C 0.897 175.556 174.600 0.098 0.000 1.317 105 S CA -0.422 57.887 58.200 0.182 0.000 1.012 105 S CB 1.331 64.597 63.200 0.110 0.000 0.926 105 S HN 0.679 nan 8.310 nan 0.000 0.539 106 R N 0.620 121.158 120.500 0.064 0.000 2.148 106 R HA 0.069 4.432 4.340 0.038 0.000 0.227 106 R C 1.930 178.233 176.300 0.006 0.000 1.103 106 R CA 1.169 57.278 56.100 0.015 0.000 0.983 106 R CB -0.681 29.612 30.300 -0.012 0.000 0.874 106 R HN 0.629 nan 8.270 nan 0.000 0.451 107 L N 0.722 121.951 121.223 0.011 0.000 2.201 107 L HA -0.148 4.215 4.340 0.038 0.000 0.212 107 L C 2.097 178.956 176.870 -0.018 0.000 1.105 107 L CA 0.968 55.802 54.840 -0.010 0.000 0.775 107 L CB -0.437 41.619 42.059 -0.005 0.000 0.913 107 L HN 0.346 nan 8.230 nan 0.000 0.440 108 N N 0.265 118.963 118.700 -0.003 0.000 2.520 108 N HA -0.111 4.652 4.740 0.038 0.000 0.185 108 N C 1.534 177.036 175.510 -0.014 0.000 1.068 108 N CA 0.443 53.490 53.050 -0.006 0.000 0.911 108 N CB 0.205 38.697 38.487 0.008 0.000 0.961 108 N HN 0.371 nan 8.380 nan 0.000 0.446 109 L N -0.032 121.180 121.223 -0.019 0.000 2.607 109 L HA 0.055 4.418 4.340 0.038 0.000 0.228 109 L C 2.015 178.855 176.870 -0.051 0.000 1.123 109 L CA -0.194 54.632 54.840 -0.025 0.000 0.890 109 L CB 0.286 42.335 42.059 -0.017 0.000 1.103 109 L HN 0.004 nan 8.230 nan 0.000 0.468 110 V N 0.157 120.031 119.914 -0.067 0.000 2.287 110 V HA -0.330 3.813 4.120 0.038 0.000 0.248 110 V C 2.510 178.544 176.094 -0.099 0.000 1.053 110 V CA 2.171 64.410 62.300 -0.102 0.000 1.027 110 V CB 0.126 31.883 31.823 -0.110 0.000 0.646 110 V HN 0.515 nan 8.190 nan 0.000 0.447 111 Q N 0.215 119.972 119.800 -0.072 0.000 2.046 111 Q HA -0.156 4.207 4.340 0.038 0.000 0.200 111 Q C 2.315 178.298 176.000 -0.029 0.000 0.975 111 Q CA 2.093 57.860 55.803 -0.060 0.000 0.836 111 Q CB -0.432 28.277 28.738 -0.048 0.000 0.896 111 Q HN 0.645 nan 8.270 nan 0.000 0.428 112 R N -0.211 120.282 120.500 -0.012 0.000 2.094 112 R HA -0.138 4.224 4.340 0.038 0.000 0.239 112 R C 1.949 178.273 176.300 0.041 0.000 1.137 112 R CA 1.698 57.809 56.100 0.019 0.000 0.943 112 R CB -0.316 29.995 30.300 0.018 0.000 0.850 112 R HN 0.330 nan 8.270 nan 0.000 0.433 113 N N -0.144 118.558 118.700 0.004 0.000 2.171 113 N HA -0.089 4.674 4.740 0.038 0.000 0.184 113 N C 1.846 177.355 175.510 -0.002 0.000 1.021 113 N CA 0.825 53.880 53.050 0.007 0.000 0.854 113 N CB -0.412 38.012 38.487 -0.105 0.000 0.994 113 N HN -0.019 nan 8.380 nan 0.000 0.426 114 V N 2.321 122.183 119.914 -0.086 0.000 2.252 114 V HA -0.280 3.863 4.120 0.038 0.000 0.249 114 V C 1.753 177.867 176.094 0.034 0.000 1.056 114 V CA 1.653 63.913 62.300 -0.068 0.000 1.022 114 V CB -0.621 31.120 31.823 -0.137 0.000 0.641 114 V HN 0.322 nan 8.190 nan 0.000 0.445 115 N N -0.061 118.666 118.700 0.045 0.000 2.192 115 N HA -0.147 4.616 4.740 0.038 0.000 0.188 115 N C 1.628 177.300 175.510 0.270 0.000 1.013 115 N CA 1.656 54.779 53.050 0.122 0.000 0.863 115 N CB -0.385 38.201 38.487 0.165 0.000 0.990 115 N HN 0.501 nan 8.380 nan 0.000 0.430 116 I N -0.566 120.181 120.570 0.296 0.000 2.333 116 I HA -0.147 4.046 4.170 0.038 0.000 0.246 116 I C 1.590 177.888 176.117 0.303 0.000 1.106 116 I CA 0.460 61.984 61.300 0.374 0.000 1.411 116 I CB -0.177 38.011 38.000 0.314 0.000 1.082 116 I HN -0.114 nan 8.210 nan 0.000 0.420 117 F N 1.886 121.855 119.950 0.031 0.000 2.065 117 F HA -0.273 4.277 4.527 0.037 0.000 0.298 117 F C 2.434 178.164 175.800 -0.117 0.000 1.112 117 F CA 1.608 59.592 58.000 -0.026 0.000 1.212 117 F CB -0.816 38.165 39.000 -0.030 0.000 0.975 117 F HN -0.073 nan 8.300 nan 0.000 0.476 118 K N -0.965 119.386 120.400 -0.082 0.000 2.293 118 K HA -0.216 4.127 4.320 0.038 0.000 0.204 118 K C 1.847 178.083 176.600 -0.605 0.000 1.045 118 K CA 1.670 57.728 56.287 -0.382 0.000 0.933 118 K CB -0.476 31.674 32.500 -0.582 0.000 0.736 118 K HN 0.263 nan 8.250 nan 0.000 0.463 119 F N 0.048 119.995 119.950 -0.005 0.000 2.317 119 F HA 0.071 4.621 4.527 0.038 0.000 0.290 119 F C 2.087 177.811 175.800 -0.127 0.000 1.075 119 F CA 0.323 58.298 58.000 -0.040 0.000 1.380 119 F CB -0.125 38.873 39.000 -0.002 0.000 1.093 119 F HN -0.130 nan 8.300 nan 0.000 0.524 120 I N 0.030 120.570 120.570 -0.050 0.000 2.315 120 I HA -0.242 3.951 4.170 0.038 0.000 0.248 120 I C 2.194 178.083 176.117 -0.380 0.000 1.117 120 I CA 1.484 62.620 61.300 -0.273 0.000 1.404 120 I CB -0.383 37.457 38.000 -0.267 0.000 1.071 120 I HN 0.144 nan 8.210 nan 0.000 0.419 121 I N 0.823 121.223 120.570 -0.283 0.000 2.286 121 I HA -0.145 4.048 4.170 0.038 0.000 0.245 121 I C -0.380 175.614 176.117 -0.205 0.000 1.104 121 I CA 1.289 62.449 61.300 -0.234 0.000 1.397 121 I CB -1.423 36.481 38.000 -0.159 0.000 1.072 121 I HN 0.103 nan 8.210 nan 0.000 0.417 122 P HA -0.188 nan 4.420 nan 0.000 0.215 122 P C 1.049 178.244 177.300 -0.175 0.000 1.163 122 P CA 1.735 64.742 63.100 -0.155 0.000 0.894 122 P CB -0.207 31.420 31.700 -0.123 0.000 0.791 123 N N -0.884 117.670 118.700 -0.242 0.000 2.166 123 N HA -0.114 4.649 4.740 0.038 0.000 0.186 123 N C 1.817 177.229 175.510 -0.163 0.000 1.019 123 N CA 0.860 53.773 53.050 -0.228 0.000 0.856 123 N CB -0.419 37.813 38.487 -0.425 0.000 0.993 123 N HN 0.139 nan 8.380 nan 0.000 0.426 124 I N 1.038 121.431 120.570 -0.296 0.000 2.076 124 I HA -0.274 3.919 4.170 0.038 0.000 0.237 124 I C 2.215 178.312 176.117 -0.034 0.000 1.059 124 I CA 1.214 62.444 61.300 -0.117 0.000 1.317 124 I CB -0.337 37.576 38.000 -0.145 0.000 1.037 124 I HN -0.059 nan 8.210 nan 0.000 0.398 125 V N 0.698 120.564 119.914 -0.080 0.000 2.407 125 V HA -0.297 3.846 4.120 0.038 0.000 0.248 125 V C 2.433 178.476 176.094 -0.085 0.000 1.055 125 V CA 1.928 64.188 62.300 -0.066 0.000 1.049 125 V CB -0.818 30.957 31.823 -0.080 0.000 0.662 125 V HN 0.400 nan 8.190 nan 0.000 0.455 126 K N -0.311 120.010 120.400 -0.132 0.000 2.020 126 K HA -0.233 4.110 4.320 0.038 0.000 0.212 126 K C 2.228 178.641 176.600 -0.312 0.000 1.050 126 K CA 1.974 58.111 56.287 -0.249 0.000 0.929 126 K CB -0.253 32.035 32.500 -0.354 0.000 0.714 126 K HN 0.533 nan 8.250 nan 0.000 0.443 127 H N -1.292 117.770 119.070 -0.014 0.000 2.535 127 H HA 0.184 4.763 4.556 0.038 0.000 0.273 127 H C 0.077 175.412 175.328 0.011 0.000 0.983 127 H CA 0.698 56.753 56.048 0.012 0.000 1.238 127 H CB 0.626 30.416 29.762 0.048 0.000 1.412 127 H HN 0.017 nan 8.280 nan 0.000 0.562 128 S N 0.978 116.729 115.700 0.085 0.000 2.317 128 S HA 0.170 4.662 4.470 0.038 0.000 0.144 128 S C -1.976 172.637 174.600 0.021 0.000 1.660 128 S CA -0.806 57.428 58.200 0.056 0.000 1.273 128 S CB 1.687 64.927 63.200 0.066 0.000 1.330 128 S HN 0.116 nan 8.310 nan 0.000 0.395 129 P HA -0.080 nan 4.420 nan 0.000 0.218 129 P C 0.315 177.618 177.300 0.004 0.000 1.146 129 P CA 1.223 64.318 63.100 -0.009 0.000 0.813 129 P CB 0.093 31.784 31.700 -0.015 0.000 0.778 130 D N -1.415 118.996 120.400 0.018 0.000 2.424 130 D HA 0.052 4.715 4.640 0.038 0.000 0.220 130 D C 0.697 177.019 176.300 0.038 0.000 1.150 130 D CA -0.060 53.956 54.000 0.027 0.000 0.831 130 D CB -0.422 40.401 40.800 0.038 0.000 0.981 130 D HN 0.270 nan 8.370 nan 0.000 0.500 131 C N -0.222 119.097 119.300 0.032 0.000 2.553 131 C HA 0.556 5.039 4.460 0.038 0.000 0.345 131 C C 0.723 175.730 174.990 0.027 0.000 1.369 131 C CA -0.989 58.053 59.018 0.039 0.000 2.447 131 C CB 0.173 27.935 27.740 0.037 0.000 2.358 131 C HN 0.088 nan 8.230 nan 0.000 0.676 132 I N 1.382 121.973 120.570 0.035 0.000 2.339 132 I HA 0.357 4.550 4.170 0.038 0.000 0.290 132 I C -0.490 175.645 176.117 0.030 0.000 0.994 132 I CA -0.263 61.052 61.300 0.026 0.000 1.191 132 I CB 1.085 39.109 38.000 0.041 0.000 1.343 132 I HN 0.521 nan 8.210 nan 0.000 0.458 133 I N 7.097 127.686 120.570 0.032 0.000 2.331 133 I HA 0.226 4.418 4.170 0.038 0.000 0.292 133 I C -0.334 175.816 176.117 0.055 0.000 0.998 133 I CA -0.155 61.169 61.300 0.040 0.000 1.267 133 I CB 1.205 39.229 38.000 0.039 0.000 1.386 133 I HN 0.355 nan 8.210 nan 0.000 0.476 134 L N 8.223 129.476 121.223 0.050 0.000 2.301 134 L HA 0.478 4.841 4.340 0.038 0.000 0.278 134 L C -0.699 176.213 176.870 0.070 0.000 1.022 134 L CA -0.558 54.313 54.840 0.051 0.000 0.854 134 L CB 1.133 43.209 42.059 0.029 0.000 1.226 134 L HN 0.268 nan 8.230 nan 0.000 0.429 135 V N 5.878 125.851 119.914 0.098 0.000 2.583 135 V HA 0.186 4.329 4.120 0.038 0.000 0.287 135 V C 0.994 177.140 176.094 0.086 0.000 1.051 135 V CA -0.290 62.094 62.300 0.141 0.000 1.010 135 V CB 1.714 33.656 31.823 0.197 0.000 0.988 135 V HN 0.645 nan 8.190 nan 0.000 0.478 136 V N 1.725 121.691 119.914 0.086 0.000 3.359 136 V HA 0.044 4.187 4.120 0.038 0.000 0.245 136 V C 1.070 177.191 176.094 0.045 0.000 1.247 136 V CA 0.341 62.660 62.300 0.032 0.000 1.145 136 V CB 0.445 32.278 31.823 0.017 0.000 0.906 136 V HN 0.849 nan 8.190 nan 0.000 0.464 137 S N 1.563 117.332 115.700 0.114 0.000 2.559 137 S HA 0.048 4.541 4.470 0.038 0.000 0.282 137 S C -0.034 174.569 174.600 0.005 0.000 1.336 137 S CA 0.153 58.405 58.200 0.085 0.000 1.037 137 S CB 0.076 63.381 63.200 0.175 0.000 0.853 137 S HN 0.582 nan 8.310 nan 0.000 0.523 138 N N 1.884 120.582 118.700 -0.004 0.000 2.466 138 N HA 0.346 5.108 4.740 0.038 0.000 0.294 138 N C -2.804 172.662 175.510 -0.073 0.000 1.129 138 N CA -1.869 51.173 53.050 -0.013 0.000 0.931 138 N CB 0.912 39.412 38.487 0.022 0.000 1.193 138 N HN 0.357 nan 8.380 nan 0.000 0.500 139 P HA -0.017 nan 4.420 nan 0.000 0.273 139 P C 0.875 178.155 177.300 -0.034 0.000 1.319 139 P CA 0.136 63.219 63.100 -0.028 0.000 0.885 139 P CB 1.007 32.685 31.700 -0.037 0.000 1.015 140 V N 3.706 123.626 119.914 0.010 0.000 2.428 140 V HA -0.276 3.867 4.120 0.038 0.000 0.255 140 V C 1.710 177.817 176.094 0.021 0.000 1.080 140 V CA 2.223 64.526 62.300 0.005 0.000 1.083 140 V CB -0.512 31.312 31.823 0.003 0.000 0.665 140 V HN 0.462 nan 8.190 nan 0.000 0.461 141 D N -0.699 119.732 120.400 0.053 0.000 2.120 141 D HA -0.093 4.570 4.640 0.038 0.000 0.202 141 D C 2.147 178.475 176.300 0.047 0.000 0.972 141 D CA 1.656 55.709 54.000 0.089 0.000 0.837 141 D CB -0.167 40.705 40.800 0.119 0.000 0.989 141 D HN 0.450 nan 8.370 nan 0.000 0.469 142 V N 1.717 121.627 119.914 -0.006 0.000 2.343 142 V HA -0.215 3.928 4.120 0.038 0.000 0.247 142 V C 2.671 178.727 176.094 -0.062 0.000 1.051 142 V CA 1.191 63.465 62.300 -0.044 0.000 1.036 142 V CB -0.548 31.218 31.823 -0.095 0.000 0.654 142 V HN 0.150 nan 8.190 nan 0.000 0.451 143 L N 0.395 121.528 121.223 -0.149 0.000 2.217 143 L HA -0.127 4.236 4.340 0.038 0.000 0.211 143 L C 2.760 179.555 176.870 -0.125 0.000 1.107 143 L CA 1.821 56.481 54.840 -0.301 0.000 0.783 143 L CB -0.727 40.959 42.059 -0.621 0.000 0.919 143 L HN 0.545 nan 8.230 nan 0.000 0.442 144 T N -1.971 112.540 114.554 -0.073 0.000 2.951 144 T HA -0.266 4.107 4.350 0.038 0.000 0.268 144 T C 1.828 176.305 174.700 -0.372 0.000 1.073 144 T CA 1.013 63.063 62.100 -0.082 0.000 1.134 144 T CB -0.302 68.588 68.868 0.037 0.000 0.884 144 T HN 0.442 nan 8.240 nan 0.000 0.479 145 Y N 1.254 121.185 120.300 -0.614 0.000 2.200 145 Y HA 0.046 4.618 4.550 0.038 0.000 0.290 145 Y C 2.219 178.055 175.900 -0.107 0.000 1.137 145 Y CA 1.199 58.871 58.100 -0.712 0.000 1.163 145 Y CB -0.515 37.735 38.460 -0.351 0.000 0.988 145 Y HN 0.078 nan 8.280 nan 0.000 0.518 146 V N 0.861 120.743 119.914 -0.052 0.000 2.237 146 V HA -0.341 3.802 4.120 0.038 0.000 0.245 146 V C 2.756 178.864 176.094 0.023 0.000 1.046 146 V CA 2.061 64.384 62.300 0.039 0.000 1.007 146 V CB -1.595 30.265 31.823 0.061 0.000 0.638 146 V HN 0.589 nan 8.190 nan 0.000 0.445 147 A N -0.955 121.933 122.820 0.113 0.000 1.958 147 A HA -0.331 4.012 4.320 0.038 0.000 0.221 147 A C 1.961 179.581 177.584 0.060 0.000 1.178 147 A CA 2.501 54.630 52.037 0.155 0.000 0.642 147 A CB -0.991 18.157 19.000 0.248 0.000 0.816 147 A HN 0.821 nan 8.150 nan 0.000 0.453 148 W N 0.500 121.696 121.300 -0.174 0.000 2.409 148 W HA -0.051 4.631 4.660 0.038 0.000 0.299 148 W C 1.971 178.384 176.519 -0.177 0.000 1.203 148 W CA 1.789 59.046 57.345 -0.147 0.000 1.298 148 W CB -0.190 29.191 29.460 -0.131 0.000 1.127 148 W HN 0.174 nan 8.180 nan 0.000 0.528 149 K N 0.525 120.545 120.400 -0.635 0.000 1.985 149 K HA -0.105 4.238 4.320 0.038 0.000 0.210 149 K C 2.197 178.432 176.600 -0.607 0.000 1.047 149 K CA 2.236 57.990 56.287 -0.888 0.000 0.932 149 K CB -0.976 31.029 32.500 -0.826 0.000 0.716 149 K HN 0.246 nan 8.250 nan 0.000 0.439 150 L N 0.471 121.485 121.223 -0.348 0.000 2.131 150 L HA -0.170 4.193 4.340 0.038 0.000 0.210 150 L C 2.346 179.088 176.870 -0.214 0.000 1.092 150 L CA 1.609 56.315 54.840 -0.222 0.000 0.759 150 L CB -0.520 41.503 42.059 -0.060 0.000 0.903 150 L HN 0.348 nan 8.230 nan 0.000 0.435 151 S N -0.897 114.679 115.700 -0.207 0.000 2.404 151 S HA 0.058 4.551 4.470 0.038 0.000 0.223 151 S C 1.650 176.146 174.600 -0.173 0.000 1.040 151 S CA 0.593 58.703 58.200 -0.151 0.000 0.957 151 S CB 0.224 63.380 63.200 -0.073 0.000 0.826 151 S HN 0.470 nan 8.310 nan 0.000 0.491 152 G N 1.283 109.924 108.800 -0.266 0.000 2.147 152 G HA2 -0.191 3.792 3.960 0.038 0.000 0.244 152 G HA3 -0.191 3.792 3.960 0.038 0.000 0.244 152 G C -0.084 174.778 174.900 -0.064 0.000 1.005 152 G CA 0.349 45.312 45.100 -0.229 0.000 0.713 152 G HN 0.542 nan 8.290 nan 0.000 0.515 153 L N 0.318 121.550 121.223 0.015 0.000 2.395 153 L HA 0.317 4.680 4.340 0.038 0.000 0.269 153 L C -1.517 175.485 176.870 0.221 0.000 1.133 153 L CA -1.815 53.080 54.840 0.091 0.000 0.812 153 L CB 0.736 42.839 42.059 0.073 0.000 1.125 153 L HN -0.098 nan 8.230 nan 0.000 0.452 154 P HA -0.036 nan 4.420 nan 0.000 0.261 154 P C 0.758 178.188 177.300 0.216 0.000 1.183 154 P CA 0.335 63.571 63.100 0.227 0.000 0.761 154 P CB 0.464 32.304 31.700 0.234 0.000 0.785 155 M N 3.556 123.320 119.600 0.272 0.000 2.195 155 M HA -0.309 4.194 4.480 0.038 0.000 0.254 155 M C 1.650 177.997 176.300 0.078 0.000 1.083 155 M CA 2.170 57.512 55.300 0.070 0.000 1.069 155 M CB -0.449 32.122 32.600 -0.049 0.000 1.364 155 M HN 0.574 nan 8.290 nan 0.000 0.403 156 H N -2.428 116.680 119.070 0.064 0.000 2.529 156 H HA 0.047 4.625 4.556 0.037 0.000 0.277 156 H C 1.621 177.003 175.328 0.091 0.000 0.999 156 H CA 0.646 56.730 56.048 0.061 0.000 1.256 156 H CB -0.255 29.544 29.762 0.061 0.000 1.402 156 H HN 0.323 nan 8.280 nan 0.000 0.566 157 R N 0.748 121.014 120.500 -0.390 0.000 2.320 157 R HA 0.226 4.589 4.340 0.038 0.000 0.211 157 R C -0.394 175.892 176.300 -0.023 0.000 0.931 157 R CA 0.017 55.979 56.100 -0.229 0.000 1.071 157 R CB 0.428 30.554 30.300 -0.289 0.000 1.025 157 R HN 0.391 nan 8.270 nan 0.000 0.495 158 I N 1.710 122.311 120.570 0.051 0.000 2.382 158 I HA 0.364 4.557 4.170 0.038 0.000 0.286 158 I C -0.431 175.773 176.117 0.144 0.000 1.002 158 I CA -0.581 60.794 61.300 0.125 0.000 1.135 158 I CB 1.624 39.751 38.000 0.211 0.000 1.288 158 I HN -0.122 nan 8.210 nan 0.000 0.448 159 I N 4.292 124.932 120.570 0.118 0.000 2.689 159 I HA 0.572 4.765 4.170 0.038 0.000 0.299 159 I C 0.438 176.619 176.117 0.107 0.000 1.059 159 I CA -0.563 60.806 61.300 0.115 0.000 1.055 159 I CB 2.479 40.524 38.000 0.075 0.000 1.243 159 I HN 0.568 nan 8.210 nan 0.000 0.425 160 G N 1.337 110.204 108.800 0.112 0.000 2.410 160 G HA2 0.402 4.385 3.960 0.038 0.000 0.330 160 G HA3 0.402 4.385 3.960 0.038 0.000 0.330 160 G C 0.730 175.648 174.900 0.029 0.000 1.142 160 G CA -0.195 44.951 45.100 0.077 0.000 0.902 160 G HN 0.713 nan 8.290 nan 0.000 0.491 161 S N 0.668 116.359 115.700 -0.015 0.000 2.382 161 S HA 0.176 4.669 4.470 0.038 0.000 0.228 161 S C 1.893 176.446 174.600 -0.078 0.000 1.027 161 S CA 1.004 59.169 58.200 -0.058 0.000 0.991 161 S CB -0.897 62.249 63.200 -0.090 0.000 0.823 161 S HN 2.299 nan 8.310 nan 0.000 0.469 162 G N 0.696 109.429 108.800 -0.111 0.000 2.574 162 G HA2 -0.326 3.657 3.960 0.038 0.000 0.282 162 G HA3 -0.326 3.657 3.960 0.038 0.000 0.282 162 G C 0.629 175.483 174.900 -0.076 0.000 1.257 162 G CA 0.015 45.082 45.100 -0.054 0.000 0.956 162 G HN 0.792 nan 8.290 nan 0.000 0.560 163 C N 0.772 120.101 119.300 0.048 0.000 2.546 163 C HA 0.119 4.602 4.460 0.038 0.000 0.275 163 C C 2.505 177.527 174.990 0.054 0.000 1.393 163 C CA 0.749 59.821 59.018 0.089 0.000 1.703 163 C CB -2.067 25.733 27.740 0.100 0.000 1.710 163 C HN 0.727 nan 8.230 nan 0.000 0.581 164 N N 0.957 119.676 118.700 0.031 0.000 2.192 164 N HA -0.119 4.644 4.740 0.038 0.000 0.188 164 N C 1.590 177.105 175.510 0.009 0.000 1.013 164 N CA 1.197 54.262 53.050 0.026 0.000 0.863 164 N CB -0.173 38.329 38.487 0.025 0.000 0.990 164 N HN 0.542 nan 8.380 nan 0.000 0.430 165 L N -0.249 120.980 121.223 0.009 0.000 2.102 165 L HA -0.063 4.299 4.340 0.038 0.000 0.202 165 L C 1.218 178.130 176.870 0.069 0.000 1.076 165 L CA 1.206 56.064 54.840 0.031 0.000 0.761 165 L CB -0.393 41.681 42.059 0.025 0.000 0.921 165 L HN 0.240 nan 8.230 nan 0.000 0.444 166 D N -0.360 120.102 120.400 0.104 0.000 2.123 166 D HA -0.180 4.483 4.640 0.038 0.000 0.196 166 D C 2.073 178.424 176.300 0.084 0.000 0.992 166 D CA 1.667 55.730 54.000 0.105 0.000 0.833 166 D CB 0.167 41.035 40.800 0.114 0.000 0.954 166 D HN 0.281 nan 8.370 nan 0.000 0.455 167 S N 0.371 116.093 115.700 0.036 0.000 2.453 167 S HA 0.006 4.499 4.470 0.038 0.000 0.231 167 S C 2.018 176.639 174.600 0.036 0.000 1.005 167 S CA 0.616 58.819 58.200 0.006 0.000 0.949 167 S CB 0.197 63.301 63.200 -0.161 0.000 0.774 167 S HN 0.313 nan 8.310 nan 0.000 0.510 168 A N 2.037 124.874 122.820 0.029 0.000 1.929 168 A HA 0.011 4.354 4.320 0.038 0.000 0.216 168 A C 2.128 179.761 177.584 0.082 0.000 1.176 168 A CA 0.767 52.819 52.037 0.025 0.000 0.628 168 A CB -0.306 18.703 19.000 0.015 0.000 0.816 168 A HN 0.352 nan 8.150 nan 0.000 0.444 169 R N -1.918 118.651 120.500 0.115 0.000 2.081 169 R HA -0.099 4.264 4.340 0.038 0.000 0.235 169 R C 1.975 178.419 176.300 0.241 0.000 1.131 169 R CA 1.560 57.757 56.100 0.162 0.000 0.960 169 R CB -0.473 29.907 30.300 0.133 0.000 0.856 169 R HN 0.560 nan 8.270 nan 0.000 0.436 170 F N 1.883 121.865 119.950 0.053 0.000 2.102 170 F HA -0.131 4.418 4.527 0.037 0.000 0.298 170 F C 2.137 177.966 175.800 0.049 0.000 1.105 170 F CA 1.504 59.538 58.000 0.056 0.000 1.239 170 F CB -0.004 39.010 39.000 0.022 0.000 0.991 170 F HN -0.176 nan 8.300 nan 0.000 0.474 171 R N -1.349 119.169 120.500 0.030 0.000 2.235 171 R HA -0.167 4.196 4.340 0.038 0.000 0.213 171 R C 2.057 178.317 176.300 -0.067 0.000 1.059 171 R CA 1.232 57.273 56.100 -0.098 0.000 0.997 171 R CB -0.943 29.296 30.300 -0.101 0.000 0.884 171 R HN 0.495 nan 8.270 nan 0.000 0.462 172 Y N 1.534 121.774 120.300 -0.101 0.000 2.263 172 Y HA -0.055 4.518 4.550 0.038 0.000 0.292 172 Y C 1.891 177.738 175.900 -0.089 0.000 1.130 172 Y CA 1.164 59.203 58.100 -0.103 0.000 1.179 172 Y CB -0.003 38.417 38.460 -0.066 0.000 0.998 172 Y HN -0.119 nan 8.280 nan 0.000 0.532 173 L N -0.441 120.665 121.223 -0.195 0.000 2.072 173 L HA -0.188 4.174 4.340 0.038 0.000 0.205 173 L C 2.568 179.278 176.870 -0.268 0.000 1.079 173 L CA 1.111 55.775 54.840 -0.293 0.000 0.752 173 L CB -0.596 41.406 42.059 -0.095 0.000 0.906 173 L HN 0.331 nan 8.230 nan 0.000 0.436 174 M N 0.137 119.611 119.600 -0.210 0.000 2.082 174 M HA -0.196 4.306 4.480 0.038 0.000 0.258 174 M C 2.328 178.561 176.300 -0.111 0.000 1.069 174 M CA 2.221 57.459 55.300 -0.104 0.000 1.102 174 M CB -0.936 31.561 32.600 -0.172 0.000 1.336 174 M HN 0.408 nan 8.290 nan 0.000 0.404 175 G N -0.490 108.199 108.800 -0.185 0.000 2.446 175 G HA2 -0.268 3.715 3.960 0.038 0.000 0.217 175 G HA3 -0.268 3.715 3.960 0.038 0.000 0.217 175 G C 1.316 176.096 174.900 -0.200 0.000 1.168 175 G CA 1.036 46.029 45.100 -0.178 0.000 0.771 175 G HN 0.538 nan 8.290 nan 0.000 0.551 176 E N 0.102 120.099 120.200 -0.338 0.000 2.097 176 E HA -0.176 4.197 4.350 0.038 0.000 0.196 176 E C 2.685 179.159 176.600 -0.209 0.000 1.000 176 E CA 0.938 57.133 56.400 -0.342 0.000 0.804 176 E CB -0.052 29.340 29.700 -0.513 0.000 0.740 176 E HN 0.382 nan 8.360 nan 0.000 0.454 177 R N -0.453 119.933 120.500 -0.190 0.000 2.090 177 R HA 0.064 4.426 4.340 0.038 0.000 0.219 177 R C 2.537 178.805 176.300 -0.053 0.000 1.100 177 R CA 0.486 56.496 56.100 -0.150 0.000 0.991 177 R CB -0.031 30.125 30.300 -0.240 0.000 0.893 177 R HN 0.232 nan 8.270 nan 0.000 0.443 178 L N -0.344 120.876 121.223 -0.005 0.000 2.341 178 L HA 0.152 4.515 4.340 0.038 0.000 0.214 178 L C 0.807 177.678 176.870 0.003 0.000 1.115 178 L CA 0.567 55.428 54.840 0.036 0.000 0.820 178 L CB -0.102 41.995 42.059 0.064 0.000 0.944 178 L HN 0.419 nan 8.230 nan 0.000 0.452 179 G N 1.023 109.807 108.800 -0.027 0.000 2.452 179 G HA2 -0.167 3.816 3.960 0.038 0.000 0.275 179 G HA3 -0.167 3.816 3.960 0.038 0.000 0.275 179 G C -0.544 174.354 174.900 -0.004 0.000 1.131 179 G CA -0.094 44.993 45.100 -0.022 0.000 1.031 179 G HN 0.079 nan 8.290 nan 0.000 0.511 180 V N 0.577 120.483 119.914 -0.013 0.000 2.817 180 V HA 0.398 4.541 4.120 0.038 0.000 0.303 180 V C 0.440 176.537 176.094 0.006 0.000 1.151 180 V CA -1.277 61.029 62.300 0.010 0.000 0.929 180 V CB 1.824 33.646 31.823 -0.002 0.000 1.030 180 V HN 0.730 nan 8.190 nan 0.000 0.427 181 H N 3.130 122.187 119.070 -0.022 0.000 3.193 181 H HA -0.066 4.514 4.556 0.039 0.000 0.306 181 H C 1.681 176.990 175.328 -0.033 0.000 0.960 181 H CA 1.082 57.123 56.048 -0.012 0.000 1.375 181 H CB 1.114 30.874 29.762 -0.004 0.000 1.321 181 H HN 0.883 nan 8.280 nan 0.000 0.578 182 S N 2.643 117.983 115.700 -0.599 0.000 2.420 182 S HA -0.284 4.209 4.470 0.038 0.000 0.237 182 S C 2.486 176.924 174.600 -0.269 0.000 1.023 182 S CA 1.220 59.209 58.200 -0.353 0.000 0.991 182 S CB -1.164 61.867 63.200 -0.282 0.000 0.792 182 S HN 0.818 nan 8.310 nan 0.000 0.488 183 C N 0.453 119.642 119.300 -0.186 0.000 2.448 183 C HA 0.279 4.762 4.460 0.038 0.000 0.280 183 C C 2.542 177.484 174.990 -0.080 0.000 1.398 183 C CA 0.254 59.278 59.018 0.010 0.000 1.774 183 C CB -1.651 26.230 27.740 0.235 0.000 1.888 183 C HN 0.496 nan 8.230 nan 0.000 0.519 184 S N -0.340 115.313 115.700 -0.078 0.000 2.528 184 S HA 0.143 4.635 4.470 0.038 0.000 0.219 184 S C 0.690 175.070 174.600 -0.367 0.000 0.985 184 S CA 0.123 58.248 58.200 -0.125 0.000 0.914 184 S CB -0.288 62.919 63.200 0.011 0.000 0.776 184 S HN 0.766 nan 8.310 nan 0.000 0.526 185 C N 3.080 122.140 119.300 -0.401 0.000 2.330 185 C HA 0.461 4.944 4.460 0.038 0.000 0.344 185 C C 0.021 174.651 174.990 -0.600 0.000 1.273 185 C CA -0.994 57.800 59.018 -0.373 0.000 1.879 185 C CB -0.275 27.337 27.740 -0.213 0.000 2.376 185 C HN 0.460 nan 8.230 nan 0.000 0.534 186 H N 1.599 120.677 119.070 0.013 0.000 2.587 186 H HA 0.615 5.193 4.556 0.037 0.000 0.325 186 H C 0.194 175.576 175.328 0.090 0.000 1.012 186 H CA 0.050 56.125 56.048 0.044 0.000 1.213 186 H CB 1.640 31.487 29.762 0.141 0.000 1.431 186 H HN 0.944 nan 8.280 nan 0.000 0.492 187 G N 2.017 110.887 108.800 0.118 0.000 2.742 187 G HA2 0.371 4.354 3.960 0.038 0.000 0.296 187 G HA3 0.371 4.354 3.960 0.038 0.000 0.296 187 G C -1.979 173.003 174.900 0.137 0.000 1.436 187 G CA -0.771 44.520 45.100 0.319 0.000 0.928 187 G HN 0.364 nan 8.290 nan 0.000 0.520 188 W N 1.051 122.447 121.300 0.159 0.000 2.656 188 W HA 0.591 5.275 4.660 0.040 0.000 0.327 188 W C -0.409 175.963 176.519 -0.245 0.000 1.041 188 W CA -0.737 56.602 57.345 -0.010 0.000 1.229 188 W CB 2.566 32.012 29.460 -0.025 0.000 1.397 188 W HN 0.334 nan 8.180 nan 0.000 0.479 189 V N 5.882 125.768 119.914 -0.046 0.000 2.417 189 V HA 0.562 4.704 4.120 0.038 0.000 0.291 189 V C 0.166 176.253 176.094 -0.011 0.000 1.024 189 V CA -0.810 61.385 62.300 -0.175 0.000 0.861 189 V CB 0.649 32.319 31.823 -0.256 0.000 0.985 189 V HN 0.503 nan 8.190 nan 0.000 0.436 190 I N 1.667 122.206 120.570 -0.053 0.000 3.457 190 I HA 1.094 5.287 4.170 0.038 0.000 0.307 190 I C 0.484 176.579 176.117 -0.036 0.000 1.138 190 I CA -0.406 60.885 61.300 -0.015 0.000 0.974 190 I CB 1.990 39.963 38.000 -0.045 0.000 1.324 190 I HN 0.954 nan 8.210 nan 0.000 0.485 191 G N 1.356 110.141 108.800 -0.025 0.000 2.568 191 G HA2 -0.193 3.790 3.960 0.038 0.000 0.222 191 G HA3 -0.193 3.790 3.960 0.038 0.000 0.222 191 G C -0.479 174.445 174.900 0.040 0.000 1.321 191 G CA 0.234 45.328 45.100 -0.009 0.000 0.893 191 G HN 1.204 nan 8.290 nan 0.000 0.569 192 E N -0.100 120.130 120.200 0.048 0.000 2.415 192 E HA 0.188 4.561 4.350 0.038 0.000 0.262 192 E C 0.191 176.846 176.600 0.092 0.000 1.038 192 E CA -0.128 56.316 56.400 0.073 0.000 0.921 192 E CB 0.263 29.995 29.700 0.053 0.000 0.950 192 E HN 0.694 nan 8.360 nan 0.000 0.438 193 H N 3.087 122.170 119.070 0.022 0.000 3.045 193 H HA 0.366 4.945 4.556 0.039 0.000 0.254 193 H C -0.138 175.188 175.328 -0.003 0.000 1.747 193 H CA 1.014 57.066 56.048 0.007 0.000 1.444 193 H CB -0.412 29.353 29.762 0.004 0.000 1.778 193 H HN 0.637 nan 8.280 nan 0.000 0.544 194 G N 2.368 111.045 108.800 -0.206 0.000 2.360 194 G HA2 -0.109 3.874 3.960 0.038 0.000 0.276 194 G HA3 -0.109 3.874 3.960 0.038 0.000 0.276 194 G C -0.045 174.813 174.900 -0.070 0.000 1.256 194 G CA -0.224 44.760 45.100 -0.194 0.000 0.890 194 G HN 0.281 nan 8.290 nan 0.000 0.486 195 D N 0.368 120.766 120.400 -0.003 0.000 2.221 195 D HA -0.059 4.604 4.640 0.038 0.000 0.204 195 D C 2.354 178.683 176.300 0.048 0.000 0.982 195 D CA 1.933 55.958 54.000 0.042 0.000 0.857 195 D CB -0.028 40.819 40.800 0.077 0.000 0.934 195 D HN 0.498 nan 8.370 nan 0.000 0.475 196 S N -0.459 115.269 115.700 0.045 0.000 2.561 196 S HA 0.197 4.690 4.470 0.038 0.000 0.245 196 S C 0.433 175.069 174.600 0.060 0.000 1.001 196 S CA -0.638 57.599 58.200 0.062 0.000 1.002 196 S CB 0.085 63.313 63.200 0.047 0.000 0.805 196 S HN -0.125 nan 8.310 nan 0.000 0.458 197 V N 3.705 123.663 119.914 0.074 0.000 2.557 197 V HA 0.177 4.320 4.120 0.038 0.000 0.301 197 V C -2.290 173.805 176.094 0.003 0.000 1.026 197 V CA -0.708 61.628 62.300 0.060 0.000 1.137 197 V CB 0.652 32.539 31.823 0.107 0.000 0.917 197 V HN 0.373 nan 8.190 nan 0.000 0.484 198 P HA 0.335 nan 4.420 nan 0.000 0.300 198 P C -1.247 175.791 177.300 -0.437 0.000 1.326 198 P CA -0.425 62.515 63.100 -0.267 0.000 0.844 198 P CB 1.217 32.798 31.700 -0.197 0.000 0.992 199 S N 1.418 116.661 115.700 -0.761 0.000 2.438 199 S HA 0.343 4.836 4.470 0.038 0.000 0.293 199 S C 0.117 174.170 174.600 -0.911 0.000 1.141 199 S CA -0.742 56.826 58.200 -1.054 0.000 1.080 199 S CB 0.310 62.508 63.200 -1.671 0.000 0.978 199 S HN 0.115 nan 8.310 nan 0.000 0.479 200 V N 4.202 123.786 119.914 -0.550 0.000 2.299 200 V HA 0.097 4.240 4.120 0.038 0.000 0.255 200 V C 0.481 176.496 176.094 -0.133 0.000 1.100 200 V CA -0.529 61.622 62.300 -0.247 0.000 0.938 200 V CB -1.137 30.636 31.823 -0.084 0.000 1.139 200 V HN 1.064 nan 8.190 nan 0.000 0.490 201 W N 2.037 123.371 121.300 0.056 0.000 2.374 201 W HA -0.159 4.525 4.660 0.039 0.000 0.288 201 W C 2.412 178.987 176.519 0.094 0.000 1.218 201 W CA 1.009 58.372 57.345 0.030 0.000 1.245 201 W CB -0.133 29.272 29.460 -0.092 0.000 1.126 201 W HN 0.671 nan 8.180 nan 0.000 0.545 202 S N -0.620 115.302 115.700 0.370 0.000 2.631 202 S HA 0.226 4.718 4.470 0.038 0.000 0.217 202 S C 1.503 176.213 174.600 0.184 0.000 0.958 202 S CA 0.500 58.897 58.200 0.329 0.000 0.920 202 S CB -0.156 63.190 63.200 0.244 0.000 0.776 202 S HN 0.194 nan 8.310 nan 0.000 0.517 203 G N 0.788 109.691 108.800 0.173 0.000 2.781 203 G HA2 0.317 4.300 3.960 0.038 0.000 0.208 203 G HA3 0.317 4.300 3.960 0.038 0.000 0.208 203 G C 0.380 175.409 174.900 0.215 0.000 1.099 203 G CA -0.562 44.631 45.100 0.155 0.000 0.776 203 G HN 0.453 nan 8.290 nan 0.000 0.532 204 M N 2.092 121.824 119.600 0.220 0.000 2.290 204 M HA 0.176 4.679 4.480 0.038 0.000 0.356 204 M C 0.012 176.388 176.300 0.126 0.000 1.448 204 M CA 0.479 55.888 55.300 0.182 0.000 0.993 204 M CB 0.140 32.818 32.600 0.130 0.000 1.934 204 M HN 0.498 nan 8.290 nan 0.000 0.461 205 N N 1.359 120.145 118.700 0.143 0.000 2.745 205 N HA 0.591 5.354 4.740 0.038 0.000 0.256 205 N C -2.114 173.489 175.510 0.156 0.000 1.268 205 N CA -0.996 52.133 53.050 0.132 0.000 0.887 205 N CB 1.548 40.124 38.487 0.149 0.000 1.575 205 N HN 0.279 nan 8.380 nan 0.000 0.496 206 V N 0.901 120.885 119.914 0.117 0.000 2.419 206 V HA 0.795 4.938 4.120 0.038 0.000 0.287 206 V C 0.453 176.616 176.094 0.115 0.000 1.017 206 V CA -0.124 62.241 62.300 0.108 0.000 0.844 206 V CB 0.371 32.220 31.823 0.043 0.000 1.011 206 V HN 1.417 nan 8.190 nan 0.000 0.429 207 A N 4.798 127.712 122.820 0.157 0.000 2.846 207 A HA -0.092 4.251 4.320 0.038 0.000 0.287 207 A C 1.330 178.962 177.584 0.081 0.000 1.469 207 A CA 1.443 53.546 52.037 0.111 0.000 0.757 207 A CB -1.866 17.180 19.000 0.075 0.000 1.033 207 A HN 2.524 nan 8.150 nan 0.000 0.516 208 S N -3.963 111.789 115.700 0.086 0.000 2.929 208 S HA -0.240 4.253 4.470 0.038 0.000 0.271 208 S C 0.092 174.724 174.600 0.053 0.000 1.295 208 S CA 1.509 59.742 58.200 0.054 0.000 1.277 208 S CB -2.765 60.452 63.200 0.029 0.000 1.557 208 S HN 1.989 nan 8.310 nan 0.000 0.666 209 I N 1.838 122.444 120.570 0.059 0.000 2.379 209 I HA 0.422 4.615 4.170 0.038 0.000 0.290 209 I C 0.452 176.597 176.117 0.047 0.000 1.063 209 I CA -0.408 60.918 61.300 0.044 0.000 1.351 209 I CB 0.702 38.724 38.000 0.037 0.000 1.410 209 I HN 0.106 nan 8.210 nan 0.000 0.505 210 K N 5.122 125.548 120.400 0.043 0.000 2.378 210 K HA 0.141 4.484 4.320 0.038 0.000 0.288 210 K C 0.632 177.251 176.600 0.032 0.000 1.057 210 K CA -0.233 56.086 56.287 0.053 0.000 0.971 210 K CB 0.637 33.173 32.500 0.060 0.000 0.975 210 K HN 0.467 nan 8.250 nan 0.000 0.475 211 L N 3.423 124.647 121.223 0.001 0.000 2.131 211 L HA -0.123 4.240 4.340 0.038 0.000 0.210 211 L C 1.721 178.555 176.870 -0.060 0.000 1.092 211 L CA 1.721 56.505 54.840 -0.093 0.000 0.759 211 L CB -0.841 41.079 42.059 -0.231 0.000 0.903 211 L HN 0.845 nan 8.230 nan 0.000 0.435 212 H N -0.446 118.584 119.070 -0.067 0.000 2.321 212 H HA -0.097 4.482 4.556 0.038 0.000 0.300 212 H C -0.679 174.622 175.328 -0.045 0.000 1.087 212 H CA 1.406 57.423 56.048 -0.051 0.000 1.319 212 H CB -0.241 29.525 29.762 0.008 0.000 1.379 212 H HN 0.231 nan 8.280 nan 0.000 0.501 213 P HA -0.058 nan 4.420 nan 0.000 0.236 213 P C 1.035 178.352 177.300 0.027 0.000 1.177 213 P CA 0.864 63.986 63.100 0.037 0.000 0.773 213 P CB 0.203 31.912 31.700 0.016 0.000 0.878 214 L N -1.208 120.028 121.223 0.022 0.000 2.253 214 L HA 0.017 4.379 4.340 0.038 0.000 0.205 214 L C 1.840 178.711 176.870 0.001 0.000 1.078 214 L CA 1.361 56.204 54.840 0.006 0.000 0.805 214 L CB -0.213 41.843 42.059 -0.006 0.000 0.963 214 L HN -0.068 nan 8.230 nan 0.000 0.459 215 D N -1.592 118.801 120.400 -0.012 0.000 2.735 215 D HA 0.149 4.812 4.640 0.038 0.000 0.267 215 D C 1.496 177.812 176.300 0.026 0.000 1.081 215 D CA 1.467 55.452 54.000 -0.024 0.000 0.980 215 D CB 0.653 41.378 40.800 -0.124 0.000 1.129 215 D HN 0.206 nan 8.370 nan 0.000 0.459 216 G N -0.645 108.228 108.800 0.122 0.000 3.079 216 G HA2 -0.338 3.645 3.960 0.038 0.000 0.214 216 G HA3 -0.338 3.645 3.960 0.038 0.000 0.214 216 G C 1.276 176.275 174.900 0.164 0.000 1.335 216 G CA 0.951 46.161 45.100 0.183 0.000 0.822 216 G HN 0.433 nan 8.290 nan 0.000 0.545 217 T N 1.583 116.155 114.554 0.031 0.000 3.160 217 T HA 0.086 4.459 4.350 0.038 0.000 0.257 217 T C 1.807 176.415 174.700 -0.153 0.000 1.147 217 T CA 1.404 63.487 62.100 -0.028 0.000 1.064 217 T CB -0.689 68.170 68.868 -0.015 0.000 0.949 217 T HN 0.518 nan 8.240 nan 0.000 0.526 218 N N 1.234 119.766 118.700 -0.280 0.000 2.055 218 N HA -0.254 4.509 4.740 0.038 0.000 0.200 218 N C 1.723 176.764 175.510 -0.782 0.000 1.037 218 N CA 1.795 54.519 53.050 -0.544 0.000 0.881 218 N CB -0.285 37.785 38.487 -0.694 0.000 1.075 218 N HN 0.301 nan 8.380 nan 0.000 0.470 219 K N 0.666 120.508 120.400 -0.931 0.000 2.521 219 K HA -0.176 4.166 4.320 0.038 0.000 0.198 219 K C 0.749 176.964 176.600 -0.642 0.000 1.046 219 K CA 1.926 57.557 56.287 -1.093 0.000 0.931 219 K CB 0.052 32.332 32.500 -0.367 0.000 0.764 219 K HN 0.537 nan 8.250 nan 0.000 0.487 220 D N -2.642 117.512 120.400 -0.410 0.000 2.662 220 D HA 0.008 4.671 4.640 0.038 0.000 0.132 220 D C -0.421 175.811 176.300 -0.113 0.000 1.465 220 D CA -0.391 53.494 54.000 -0.191 0.000 1.524 220 D CB 0.024 40.763 40.800 -0.102 0.000 1.871 220 D HN -0.183 nan 8.370 nan 0.000 0.213 221 K N 0.935 121.294 120.400 -0.069 0.000 2.172 221 K HA 0.298 4.640 4.320 0.038 0.000 0.276 221 K C 0.209 176.819 176.600 0.017 0.000 1.013 221 K CA -0.063 56.212 56.287 -0.021 0.000 0.913 221 K CB 2.427 34.921 32.500 -0.011 0.000 1.055 221 K HN 0.472 nan 8.250 nan 0.000 0.461 222 Q N 1.161 120.975 119.800 0.023 0.000 2.397 222 Q HA -0.124 4.239 4.340 0.038 0.000 0.191 222 Q C -1.081 174.902 176.000 -0.029 0.000 0.622 222 Q CA 0.268 56.091 55.803 0.034 0.000 1.393 222 Q CB -0.452 28.361 28.738 0.125 0.000 0.915 222 Q HN 0.850 nan 8.270 nan 0.000 1.060 223 D N -1.478 118.910 120.400 -0.021 0.000 2.870 223 D HA -0.224 4.439 4.640 0.038 0.000 0.228 223 D C -0.070 176.188 176.300 -0.071 0.000 1.147 223 D CA 1.324 55.298 54.000 -0.044 0.000 0.757 223 D CB -1.367 39.389 40.800 -0.072 0.000 1.091 223 D HN 0.583 nan 8.370 nan 0.000 0.429 224 W N 0.389 121.647 121.300 -0.071 0.000 2.584 224 W HA 0.037 4.719 4.660 0.037 0.000 0.264 224 W C 2.412 178.952 176.519 0.035 0.000 1.264 224 W CA 0.975 58.287 57.345 -0.056 0.000 1.306 224 W CB 0.110 29.473 29.460 -0.161 0.000 1.110 224 W HN 0.059 nan 8.180 nan 0.000 0.606 225 K N 1.178 121.678 120.400 0.167 0.000 2.365 225 K HA -0.156 4.187 4.320 0.038 0.000 0.199 225 K C 1.910 178.732 176.600 0.369 0.000 1.045 225 K CA 1.091 57.544 56.287 0.278 0.000 0.962 225 K CB -0.102 32.470 32.500 0.121 0.000 0.759 225 K HN -0.022 nan 8.250 nan 0.000 0.469 226 K N 0.396 120.920 120.400 0.207 0.000 2.209 226 K HA -0.120 4.223 4.320 0.038 0.000 0.204 226 K C 1.692 178.412 176.600 0.200 0.000 1.048 226 K CA 0.798 57.171 56.287 0.142 0.000 0.940 226 K CB 0.032 32.548 32.500 0.028 0.000 0.729 226 K HN 0.071 nan 8.250 nan 0.000 0.451 227 L N 0.497 121.904 121.223 0.306 0.000 2.083 227 L HA -0.183 4.180 4.340 0.038 0.000 0.209 227 L C 2.379 179.546 176.870 0.494 0.000 1.083 227 L CA 1.854 56.908 54.840 0.356 0.000 0.752 227 L CB -0.721 41.576 42.059 0.396 0.000 0.899 227 L HN 0.370 nan 8.230 nan 0.000 0.433 228 H N -0.654 118.722 119.070 0.510 0.000 2.357 228 H HA -0.117 4.462 4.556 0.038 0.000 0.301 228 H C 2.273 177.718 175.328 0.194 0.000 1.082 228 H CA 1.550 57.782 56.048 0.307 0.000 1.342 228 H CB 0.133 30.078 29.762 0.306 0.000 1.389 228 H HN -0.005 nan 8.280 nan 0.000 0.511 229 K N 0.444 120.889 120.400 0.074 0.000 2.001 229 K HA -0.143 4.200 4.320 0.038 0.000 0.214 229 K C 1.474 178.070 176.600 -0.008 0.000 1.050 229 K CA 1.888 58.176 56.287 0.003 0.000 0.934 229 K CB -0.403 32.149 32.500 0.086 0.000 0.718 229 K HN 0.464 nan 8.250 nan 0.000 0.443 230 D N 0.262 120.696 120.400 0.056 0.000 2.264 230 D HA -0.095 4.568 4.640 0.038 0.000 0.208 230 D C 1.917 178.249 176.300 0.053 0.000 0.966 230 D CA 0.420 54.454 54.000 0.057 0.000 0.864 230 D CB 0.054 40.897 40.800 0.072 0.000 0.933 230 D HN -0.009 nan 8.370 nan 0.000 0.499 231 V N 0.417 120.357 119.914 0.044 0.000 2.407 231 V HA -0.146 3.997 4.120 0.038 0.000 0.245 231 V C 2.493 178.559 176.094 -0.048 0.000 1.041 231 V CA 0.844 63.166 62.300 0.037 0.000 1.040 231 V CB 0.057 31.950 31.823 0.117 0.000 0.671 231 V HN 0.048 nan 8.190 nan 0.000 0.455 232 V N -0.025 119.811 119.914 -0.130 0.000 2.548 232 V HA -0.160 3.982 4.120 0.038 0.000 0.249 232 V C 2.136 178.254 176.094 0.040 0.000 1.055 232 V CA 1.811 64.055 62.300 -0.093 0.000 1.065 232 V CB -0.539 31.196 31.823 -0.146 0.000 0.681 232 V HN 0.543 nan 8.190 nan 0.000 0.462 233 D N 0.389 120.829 120.400 0.066 0.000 2.149 233 D HA -0.117 4.545 4.640 0.038 0.000 0.201 233 D C 2.430 178.807 176.300 0.130 0.000 0.972 233 D CA 1.580 55.681 54.000 0.167 0.000 0.835 233 D CB -0.417 40.438 40.800 0.090 0.000 0.966 233 D HN 0.546 nan 8.370 nan 0.000 0.476 234 S N 1.348 117.074 115.700 0.044 0.000 2.390 234 S HA -0.332 4.160 4.470 0.038 0.000 0.234 234 S C 2.236 176.816 174.600 -0.034 0.000 1.063 234 S CA 2.149 60.359 58.200 0.016 0.000 1.108 234 S CB -0.833 62.379 63.200 0.020 0.000 0.975 234 S HN 0.269 nan 8.310 nan 0.000 0.442 235 A N 0.752 123.489 122.820 -0.138 0.000 1.940 235 A HA -0.030 4.313 4.320 0.038 0.000 0.219 235 A C 2.073 179.541 177.584 -0.193 0.000 1.176 235 A CA 1.733 53.634 52.037 -0.226 0.000 0.631 235 A CB -1.169 17.570 19.000 -0.434 0.000 0.814 235 A HN 0.726 nan 8.150 nan 0.000 0.446 236 Y N -0.053 120.233 120.300 -0.023 0.000 2.263 236 Y HA -0.086 4.488 4.550 0.039 0.000 0.292 236 Y C 2.470 178.359 175.900 -0.019 0.000 1.130 236 Y CA 1.248 59.335 58.100 -0.021 0.000 1.179 236 Y CB -0.339 38.107 38.460 -0.024 0.000 0.998 236 Y HN 0.385 nan 8.280 nan 0.000 0.532 237 E N -0.152 120.121 120.200 0.121 0.000 2.047 237 E HA -0.153 4.220 4.350 0.038 0.000 0.191 237 E C 2.300 178.913 176.600 0.021 0.000 0.987 237 E CA 1.542 57.979 56.400 0.061 0.000 0.799 237 E CB -0.276 29.450 29.700 0.044 0.000 0.752 237 E HN 0.247 nan 8.360 nan 0.000 0.449 238 V N 1.713 121.626 119.914 -0.002 0.000 2.343 238 V HA -0.264 3.879 4.120 0.038 0.000 0.247 238 V C 2.292 178.348 176.094 -0.062 0.000 1.051 238 V CA 1.469 63.744 62.300 -0.042 0.000 1.036 238 V CB -0.416 31.377 31.823 -0.050 0.000 0.654 238 V HN 0.254 nan 8.190 nan 0.000 0.451 239 I N 0.688 121.240 120.570 -0.030 0.000 2.179 239 I HA -0.301 3.892 4.170 0.038 0.000 0.242 239 I C 2.634 178.749 176.117 -0.003 0.000 1.088 239 I CA 2.188 63.479 61.300 -0.015 0.000 1.357 239 I CB -0.467 37.552 38.000 0.033 0.000 1.051 239 I HN 0.434 nan 8.210 nan 0.000 0.409 240 K N 0.495 120.908 120.400 0.022 0.000 2.148 240 K HA -0.144 4.199 4.320 0.038 0.000 0.204 240 K C 1.903 178.502 176.600 -0.003 0.000 1.050 240 K CA 1.178 57.476 56.287 0.018 0.000 0.942 240 K CB -0.264 32.253 32.500 0.028 0.000 0.724 240 K HN 0.117 nan 8.250 nan 0.000 0.446 241 L N 1.585 122.797 121.223 -0.017 0.000 2.049 241 L HA 0.046 4.409 4.340 0.038 0.000 0.203 241 L C 2.539 179.378 176.870 -0.051 0.000 1.074 241 L CA 1.740 56.563 54.840 -0.027 0.000 0.749 241 L CB -0.726 41.316 42.059 -0.028 0.000 0.907 241 L HN 0.226 nan 8.230 nan 0.000 0.439 242 K N -1.995 118.345 120.400 -0.101 0.000 2.276 242 K HA 0.160 4.503 4.320 0.038 0.000 0.198 242 K C 1.268 177.725 176.600 -0.239 0.000 1.052 242 K CA 0.870 57.040 56.287 -0.195 0.000 0.984 242 K CB 0.451 32.777 32.500 -0.290 0.000 0.836 242 K HN 0.347 nan 8.250 nan 0.000 0.490 243 G N -0.200 108.507 108.800 -0.155 0.000 2.284 243 G HA2 -0.235 3.748 3.960 0.038 0.000 0.216 243 G HA3 -0.235 3.748 3.960 0.038 0.000 0.216 243 G C -0.154 174.800 174.900 0.091 0.000 1.009 243 G CA 0.311 45.408 45.100 -0.005 0.000 0.625 243 G HN 0.413 nan 8.290 nan 0.000 0.501 244 Y N -1.302 118.982 120.300 -0.027 0.000 2.779 244 Y HA 0.687 5.259 4.550 0.036 0.000 0.340 244 Y C -0.363 175.502 175.900 -0.059 0.000 1.252 244 Y CA -0.590 57.482 58.100 -0.047 0.000 1.072 244 Y CB 0.511 38.932 38.460 -0.065 0.000 1.343 244 Y HN 0.786 nan 8.280 nan 0.000 0.450 245 T N -0.977 113.634 114.554 0.094 0.000 2.829 245 T HA 0.669 5.042 4.350 0.038 0.000 0.280 245 T C -0.052 174.706 174.700 0.097 0.000 0.999 245 T CA 0.190 62.301 62.100 0.019 0.000 0.983 245 T CB 1.565 70.432 68.868 -0.003 0.000 0.968 245 T HN 1.347 nan 8.240 nan 0.000 0.446 246 S N 1.557 117.244 115.700 -0.021 0.000 3.792 246 S HA 0.122 4.615 4.470 0.038 0.000 0.229 246 S C 1.240 175.747 174.600 -0.156 0.000 1.118 246 S CA -0.476 57.619 58.200 -0.174 0.000 0.877 246 S CB -0.748 62.182 63.200 -0.450 0.000 1.077 246 S HN 0.795 nan 8.310 nan 0.000 0.546 247 W N 3.014 124.347 121.300 0.055 0.000 2.363 247 W HA 0.320 5.003 4.660 0.039 0.000 0.296 247 W C 2.839 179.357 176.519 -0.001 0.000 1.212 247 W CA 0.631 57.987 57.345 0.019 0.000 1.260 247 W CB -0.453 29.011 29.460 0.007 0.000 1.131 247 W HN 0.513 nan 8.180 nan 0.000 0.530 248 A N 0.585 123.509 122.820 0.173 0.000 1.930 248 A HA -0.151 4.192 4.320 0.038 0.000 0.217 248 A C 1.936 179.557 177.584 0.061 0.000 1.175 248 A CA 1.673 53.763 52.037 0.088 0.000 0.627 248 A CB -0.761 18.265 19.000 0.044 0.000 0.815 248 A HN 0.288 nan 8.150 nan 0.000 0.443 249 I N -0.060 120.536 120.570 0.044 0.000 2.500 249 I HA 0.041 4.234 4.170 0.038 0.000 0.252 249 I C 2.134 178.264 176.117 0.022 0.000 1.142 249 I CA 1.334 62.642 61.300 0.013 0.000 1.451 249 I CB -0.728 37.269 38.000 -0.006 0.000 1.093 249 I HN 0.155 nan 8.210 nan 0.000 0.430 250 G N 1.073 109.902 108.800 0.047 0.000 2.446 250 G HA2 -0.216 3.767 3.960 0.038 0.000 0.217 250 G HA3 -0.216 3.767 3.960 0.038 0.000 0.217 250 G C 1.641 176.581 174.900 0.066 0.000 1.168 250 G CA 1.245 46.382 45.100 0.061 0.000 0.771 250 G HN 0.465 nan 8.290 nan 0.000 0.551 251 L N 0.606 121.880 121.223 0.084 0.000 2.027 251 L HA -0.069 4.294 4.340 0.038 0.000 0.206 251 L C 3.101 179.993 176.870 0.038 0.000 1.074 251 L CA 1.324 56.203 54.840 0.065 0.000 0.745 251 L CB -0.601 41.499 42.059 0.069 0.000 0.898 251 L HN 0.370 nan 8.230 nan 0.000 0.433 252 S N -0.240 115.476 115.700 0.027 0.000 2.383 252 S HA -0.157 4.336 4.470 0.038 0.000 0.229 252 S C 1.933 176.524 174.600 -0.014 0.000 1.030 252 S CA 1.482 59.686 58.200 0.006 0.000 1.002 252 S CB -0.164 63.032 63.200 -0.007 0.000 0.829 252 S HN 0.191 nan 8.310 nan 0.000 0.467 253 V N 1.848 121.756 119.914 -0.009 0.000 2.379 253 V HA -0.010 4.133 4.120 0.038 0.000 0.245 253 V C 2.922 179.006 176.094 -0.018 0.000 1.044 253 V CA 1.509 63.796 62.300 -0.021 0.000 1.036 253 V CB -1.350 30.465 31.823 -0.012 0.000 0.664 253 V HN 0.614 nan 8.190 nan 0.000 0.453 254 A N 0.340 123.164 122.820 0.006 0.000 1.908 254 A HA -0.338 4.005 4.320 0.038 0.000 0.218 254 A C 2.020 179.608 177.584 0.007 0.000 1.181 254 A CA 2.339 54.385 52.037 0.016 0.000 0.627 254 A CB -0.786 18.236 19.000 0.037 0.000 0.818 254 A HN 0.619 nan 8.150 nan 0.000 0.445 255 D N -0.802 119.601 120.400 0.005 0.000 2.133 255 D HA -0.158 4.505 4.640 0.038 0.000 0.195 255 D C 1.674 177.936 176.300 -0.064 0.000 0.997 255 D CA 1.330 55.340 54.000 0.015 0.000 0.840 255 D CB -0.167 40.657 40.800 0.040 0.000 0.947 255 D HN 0.236 nan 8.370 nan 0.000 0.452 256 L N 0.382 121.516 121.223 -0.149 0.000 2.044 256 L HA 0.129 4.491 4.340 0.038 0.000 0.205 256 L C 2.413 179.207 176.870 -0.126 0.000 1.075 256 L CA 1.777 56.453 54.840 -0.275 0.000 0.747 256 L CB -1.125 40.796 42.059 -0.229 0.000 0.903 256 L HN 0.122 nan 8.230 nan 0.000 0.435 257 A N -1.223 121.564 122.820 -0.055 0.000 1.978 257 A HA -0.263 4.080 4.320 0.038 0.000 0.220 257 A C 2.258 179.845 177.584 0.004 0.000 1.170 257 A CA 1.844 53.873 52.037 -0.014 0.000 0.636 257 A CB -0.553 18.448 19.000 0.002 0.000 0.810 257 A HN 0.534 nan 8.150 nan 0.000 0.448 258 E N -0.709 119.497 120.200 0.010 0.000 2.007 258 E HA -0.155 4.218 4.350 0.038 0.000 0.194 258 E C 2.025 178.653 176.600 0.047 0.000 0.999 258 E CA 1.765 58.186 56.400 0.035 0.000 0.811 258 E CB -0.248 29.483 29.700 0.052 0.000 0.762 258 E HN 0.509 nan 8.360 nan 0.000 0.450 259 T N 1.404 116.002 114.554 0.073 0.000 2.714 259 T HA -0.230 4.143 4.350 0.038 0.000 0.268 259 T C 1.823 176.565 174.700 0.071 0.000 1.036 259 T CA 1.603 63.778 62.100 0.123 0.000 1.148 259 T CB -0.239 68.802 68.868 0.289 0.000 0.856 259 T HN 0.205 nan 8.240 nan 0.000 0.462 260 I N 0.453 121.045 120.570 0.036 0.000 2.162 260 I HA -0.107 4.086 4.170 0.038 0.000 0.238 260 I C 2.500 178.625 176.117 0.012 0.000 1.076 260 I CA 1.044 62.358 61.300 0.024 0.000 1.353 260 I CB -0.348 37.663 38.000 0.018 0.000 1.063 260 I HN 0.217 nan 8.210 nan 0.000 0.408 261 M N 0.278 119.889 119.600 0.017 0.000 2.279 261 M HA -0.161 4.342 4.480 0.038 0.000 0.264 261 M C 1.663 177.970 176.300 0.012 0.000 1.062 261 M CA 1.567 56.877 55.300 0.017 0.000 1.099 261 M CB -1.074 31.541 32.600 0.026 0.000 1.394 261 M HN 0.037 nan 8.290 nan 0.000 0.426 262 K N 0.425 120.836 120.400 0.019 0.000 2.374 262 K HA 0.088 4.431 4.320 0.038 0.000 0.196 262 K C 0.215 176.821 176.600 0.010 0.000 1.023 262 K CA -0.037 56.260 56.287 0.017 0.000 1.103 262 K CB -0.285 32.232 32.500 0.029 0.000 0.848 262 K HN 0.225 nan 8.250 nan 0.000 0.528 263 N N 0.546 119.247 118.700 0.002 0.000 2.725 263 N HA -0.219 4.544 4.740 0.038 0.000 0.251 263 N C -0.070 175.449 175.510 0.015 0.000 1.031 263 N CA 0.355 53.399 53.050 -0.010 0.000 0.720 263 N CB -1.229 37.235 38.487 -0.039 0.000 0.930 263 N HN 0.283 nan 8.380 nan 0.000 0.543 264 L N -0.836 120.410 121.223 0.039 0.000 2.418 264 L HA 0.080 4.443 4.340 0.038 0.000 0.218 264 L C 0.833 177.734 176.870 0.050 0.000 1.125 264 L CA 0.444 55.313 54.840 0.048 0.000 0.835 264 L CB -0.069 42.031 42.059 0.068 0.000 0.953 264 L HN 0.537 nan 8.230 nan 0.000 0.454 265 C N 1.447 120.782 119.300 0.059 0.000 4.067 265 C HA -0.174 4.309 4.460 0.038 0.000 0.305 265 C C 0.886 175.903 174.990 0.045 0.000 1.305 265 C CA 0.205 59.256 59.018 0.055 0.000 2.111 265 C CB -2.630 25.131 27.740 0.035 0.000 1.339 265 C HN 0.420 nan 8.230 nan 0.000 0.668 266 R N -0.160 120.375 120.500 0.057 0.000 2.643 266 R HA 0.676 5.039 4.340 0.038 0.000 0.272 266 R C -0.099 176.119 176.300 -0.138 0.000 0.995 266 R CA -0.730 55.337 56.100 -0.056 0.000 1.032 266 R CB 1.056 31.290 30.300 -0.110 0.000 1.126 266 R HN 0.249 nan 8.270 nan 0.000 0.505 267 V N 3.399 123.215 119.914 -0.163 0.000 2.406 267 V HA 0.228 4.371 4.120 0.038 0.000 0.272 267 V C -0.046 176.007 176.094 -0.067 0.000 1.043 267 V CA -0.171 62.116 62.300 -0.022 0.000 0.915 267 V CB 0.639 32.511 31.823 0.081 0.000 0.988 267 V HN 0.641 nan 8.190 nan 0.000 0.466 268 H N 4.941 124.164 119.070 0.255 0.000 2.771 268 H HA 0.347 4.924 4.556 0.035 0.000 0.361 268 H C -2.775 172.712 175.328 0.264 0.000 1.108 268 H CA -2.099 54.087 56.048 0.231 0.000 1.201 268 H CB 2.588 32.421 29.762 0.119 0.000 1.681 268 H HN 0.363 nan 8.280 nan 0.000 0.534 269 P HA 0.031 nan 4.420 nan 0.000 0.271 269 P C -0.014 177.397 177.300 0.184 0.000 1.380 269 P CA -0.069 63.225 63.100 0.323 0.000 0.992 269 P CB 0.348 32.242 31.700 0.322 0.000 1.230 270 V N 0.630 120.629 119.914 0.143 0.000 3.164 270 V HA 0.720 4.863 4.120 0.038 0.000 0.313 270 V C -0.187 175.957 176.094 0.083 0.000 1.188 270 V CA -1.249 61.107 62.300 0.093 0.000 1.058 270 V CB 1.812 33.683 31.823 0.080 0.000 1.110 270 V HN 0.284 nan 8.190 nan 0.000 0.453 271 S N 1.003 116.761 115.700 0.096 0.000 2.475 271 S HA 0.754 5.246 4.470 0.038 0.000 0.281 271 S C -0.026 174.672 174.600 0.163 0.000 1.198 271 S CA 0.323 58.607 58.200 0.141 0.000 1.063 271 S CB -0.169 63.141 63.200 0.184 0.000 0.972 271 S HN 1.414 nan 8.310 nan 0.000 0.486 272 T N 2.364 116.951 114.554 0.056 0.000 2.804 272 T HA 0.528 4.900 4.350 0.038 0.000 0.290 272 T C -0.267 174.076 174.700 -0.595 0.000 1.099 272 T CA -0.977 61.026 62.100 -0.162 0.000 1.011 272 T CB 0.836 69.591 68.868 -0.188 0.000 1.291 272 T HN 0.644 nan 8.240 nan 0.000 0.523 273 M N 2.649 121.709 119.600 -0.900 0.000 2.194 273 M HA 0.385 4.888 4.480 0.038 0.000 0.347 273 M C 0.544 176.629 176.300 -0.358 0.000 1.439 273 M CA -0.349 54.370 55.300 -0.968 0.000 1.131 273 M CB 0.623 32.710 32.600 -0.855 0.000 1.733 273 M HN 0.631 nan 8.290 nan 0.000 0.467 274 V N 3.104 122.892 119.914 -0.211 0.000 3.621 274 V HA 0.264 4.407 4.120 0.038 0.000 0.285 274 V C 0.581 176.777 176.094 0.170 0.000 1.346 274 V CA -0.181 62.118 62.300 -0.002 0.000 1.104 274 V CB -0.919 30.910 31.823 0.011 0.000 0.913 274 V HN 0.898 nan 8.190 nan 0.000 0.432 275 K N 1.216 121.661 120.400 0.075 0.000 2.453 275 K HA 0.010 4.353 4.320 0.038 0.000 0.280 275 K C 0.400 177.034 176.600 0.057 0.000 1.045 275 K CA 1.161 57.484 56.287 0.060 0.000 1.059 275 K CB -0.089 32.422 32.500 0.017 0.000 0.901 275 K HN 0.448 nan 8.250 nan 0.000 0.475 276 D N 1.683 122.084 120.400 0.001 0.000 2.926 276 D HA -0.160 4.502 4.640 0.038 0.000 0.199 276 D C -1.168 174.964 176.300 -0.279 0.000 0.996 276 D CA 0.970 54.887 54.000 -0.139 0.000 1.001 276 D CB -1.323 39.353 40.800 -0.206 0.000 1.060 276 D HN 0.393 nan 8.370 nan 0.000 0.444 277 F N -0.406 119.446 119.950 -0.164 0.000 2.508 277 F HA 0.425 4.976 4.527 0.039 0.000 0.325 277 F C 0.428 176.069 175.800 -0.264 0.000 1.090 277 F CA -0.786 56.988 58.000 -0.377 0.000 0.945 277 F CB 0.980 39.742 39.000 -0.397 0.000 1.156 277 F HN -0.119 nan 8.300 nan 0.000 0.463 278 Y N 1.009 121.398 120.300 0.149 0.000 3.396 278 Y HA -0.197 4.376 4.550 0.038 0.000 0.214 278 Y C 1.403 177.326 175.900 0.039 0.000 1.203 278 Y CA 0.578 58.724 58.100 0.076 0.000 1.401 278 Y CB -2.030 36.472 38.460 0.070 0.000 1.409 278 Y HN 0.994 nan 8.280 nan 0.000 0.594 279 G N -0.880 107.960 108.800 0.066 0.000 2.168 279 G HA2 -0.350 3.633 3.960 0.038 0.000 0.263 279 G HA3 -0.350 3.633 3.960 0.038 0.000 0.263 279 G C 0.177 175.100 174.900 0.038 0.000 0.977 279 G CA 0.071 45.192 45.100 0.036 0.000 0.659 279 G HN 0.608 nan 8.290 nan 0.000 0.533 280 I N 0.535 121.148 120.570 0.072 0.000 2.533 280 I HA 0.229 4.421 4.170 0.038 0.000 0.284 280 I C 1.511 177.619 176.117 -0.014 0.000 1.109 280 I CA 0.218 61.546 61.300 0.047 0.000 1.412 280 I CB 1.096 39.162 38.000 0.109 0.000 1.396 280 I HN 0.250 nan 8.210 nan 0.000 0.543 281 K N 3.463 123.821 120.400 -0.070 0.000 2.284 281 K HA 0.197 4.540 4.320 0.038 0.000 0.198 281 K C 0.066 176.554 176.600 -0.187 0.000 1.048 281 K CA 0.307 56.521 56.287 -0.122 0.000 0.987 281 K CB 0.155 32.565 32.500 -0.150 0.000 0.800 281 K HN 0.460 nan 8.250 nan 0.000 0.486 282 D N 0.902 121.135 120.400 -0.279 0.000 2.442 282 D HA 0.145 4.808 4.640 0.038 0.000 0.254 282 D C -0.495 175.779 176.300 -0.043 0.000 1.069 282 D CA -0.605 53.142 54.000 -0.421 0.000 1.017 282 D CB 0.785 40.756 40.800 -1.382 0.000 1.172 282 D HN -0.065 nan 8.370 nan 0.000 0.561 283 N N 0.326 119.164 118.700 0.230 0.000 3.127 283 N HA 0.089 4.852 4.740 0.038 0.000 0.317 283 N C -0.664 175.268 175.510 0.704 0.000 1.242 283 N CA 0.133 53.502 53.050 0.531 0.000 1.203 283 N CB -0.052 38.951 38.487 0.860 0.000 1.462 283 N HN 0.093 nan 8.380 nan 0.000 0.546 284 V N 1.554 121.738 119.914 0.452 0.000 2.532 284 V HA 0.417 4.560 4.120 0.038 0.000 0.295 284 V C -0.295 175.998 176.094 0.332 0.000 1.041 284 V CA -0.634 61.949 62.300 0.471 0.000 0.926 284 V CB 1.013 33.065 31.823 0.381 0.000 0.992 284 V HN 0.154 nan 8.190 nan 0.000 0.457 285 F N 5.661 125.706 119.950 0.158 0.000 2.436 285 F HA 0.802 5.351 4.527 0.037 0.000 0.340 285 F C -0.085 175.762 175.800 0.078 0.000 1.113 285 F CA -0.632 57.432 58.000 0.106 0.000 1.022 285 F CB 1.482 40.562 39.000 0.134 0.000 1.128 285 F HN 0.189 nan 8.300 nan 0.000 0.466 286 L N 0.622 121.955 121.223 0.184 0.000 2.765 286 L HA 0.452 4.815 4.340 0.038 0.000 0.263 286 L C -0.639 176.274 176.870 0.072 0.000 1.068 286 L CA -0.616 54.295 54.840 0.118 0.000 0.903 286 L CB 2.248 44.353 42.059 0.076 0.000 1.512 286 L HN 0.372 nan 8.230 nan 0.000 0.404 287 S N 0.957 116.694 115.700 0.062 0.000 2.537 287 S HA 0.782 5.275 4.470 0.038 0.000 0.275 287 S C -0.749 173.857 174.600 0.009 0.000 1.272 287 S CA -0.263 57.968 58.200 0.052 0.000 1.050 287 S CB 1.106 64.355 63.200 0.082 0.000 0.961 287 S HN 0.359 nan 8.310 nan 0.000 0.496 288 L N 2.977 124.195 121.223 -0.008 0.000 2.341 288 L HA 0.621 4.984 4.340 0.038 0.000 0.254 288 L C -2.663 174.199 176.870 -0.013 0.000 1.040 288 L CA -2.222 52.580 54.840 -0.062 0.000 0.837 288 L CB 1.784 43.749 42.059 -0.157 0.000 1.425 288 L HN 0.317 nan 8.230 nan 0.000 0.414 289 P HA 0.255 nan 4.420 nan 0.000 0.281 289 P C -1.216 176.050 177.300 -0.055 0.000 1.286 289 P CA -0.262 62.795 63.100 -0.072 0.000 0.772 289 P CB 0.408 31.847 31.700 -0.435 0.000 0.862 290 C N 3.774 123.100 119.300 0.044 0.000 2.456 290 C HA 0.434 4.917 4.460 0.038 0.000 0.325 290 C C 0.305 175.349 174.990 0.090 0.000 1.217 290 C CA -0.552 58.496 59.018 0.051 0.000 1.687 290 C CB 1.814 29.604 27.740 0.083 0.000 2.270 290 C HN 0.310 nan 8.230 nan 0.000 0.499 291 V N 4.902 124.855 119.914 0.066 0.000 2.432 291 V HA 0.391 4.534 4.120 0.038 0.000 0.275 291 V C 0.009 176.169 176.094 0.110 0.000 1.043 291 V CA 0.030 62.375 62.300 0.075 0.000 0.925 291 V CB 0.703 32.552 31.823 0.043 0.000 0.985 291 V HN 0.613 nan 8.190 nan 0.000 0.466 292 L N 6.028 127.340 121.223 0.149 0.000 2.342 292 L HA 0.682 5.045 4.340 0.038 0.000 0.271 292 L C 0.038 176.975 176.870 0.112 0.000 1.008 292 L CA -0.503 54.425 54.840 0.148 0.000 0.818 292 L CB 1.937 44.109 42.059 0.189 0.000 1.296 292 L HN 0.879 nan 8.230 nan 0.000 0.427 293 N N -0.853 117.899 118.700 0.087 0.000 3.278 293 N HA 0.208 4.971 4.740 0.038 0.000 0.307 293 N C -0.487 175.027 175.510 0.007 0.000 1.551 293 N CA -0.659 52.415 53.050 0.040 0.000 0.794 293 N CB 1.200 39.701 38.487 0.023 0.000 1.770 293 N HN 0.582 nan 8.380 nan 0.000 0.612 294 D N -1.239 119.104 120.400 -0.096 0.000 2.392 294 D HA -0.126 4.536 4.640 0.038 0.000 0.228 294 D C 0.370 176.550 176.300 -0.201 0.000 1.003 294 D CA 1.291 55.187 54.000 -0.174 0.000 0.917 294 D CB -0.521 40.127 40.800 -0.253 0.000 0.890 294 D HN 0.639 nan 8.370 nan 0.000 0.532 295 H N -1.753 117.381 119.070 0.107 0.000 2.923 295 H HA 0.520 5.101 4.556 0.041 0.000 0.268 295 H C 1.032 176.480 175.328 0.200 0.000 1.148 295 H CA -0.218 55.918 56.048 0.147 0.000 1.146 295 H CB 1.415 31.288 29.762 0.184 0.000 1.607 295 H HN 0.289 nan 8.280 nan 0.000 0.566 296 G N 0.798 109.736 108.800 0.231 0.000 2.255 296 G HA2 -0.149 3.833 3.960 0.038 0.000 0.216 296 G HA3 -0.149 3.833 3.960 0.038 0.000 0.216 296 G C -1.122 173.897 174.900 0.198 0.000 1.307 296 G CA -0.826 44.396 45.100 0.204 0.000 1.162 296 G HN 0.077 nan 8.290 nan 0.000 0.494 297 I N 1.881 122.576 120.570 0.208 0.000 2.452 297 I HA 0.303 4.496 4.170 0.038 0.000 0.287 297 I C 1.532 177.738 176.117 0.148 0.000 1.079 297 I CA 0.563 61.956 61.300 0.155 0.000 1.387 297 I CB 1.542 39.616 38.000 0.123 0.000 1.404 297 I HN 0.504 nan 8.210 nan 0.000 0.522 298 S N 5.608 121.369 115.700 0.103 0.000 2.441 298 S HA 0.179 4.672 4.470 0.038 0.000 0.224 298 S C 0.427 175.050 174.600 0.038 0.000 1.043 298 S CA 0.412 58.651 58.200 0.065 0.000 0.948 298 S CB 0.095 63.332 63.200 0.062 0.000 0.810 298 S HN 0.775 nan 8.310 nan 0.000 0.504 299 N N -0.328 118.398 118.700 0.042 0.000 3.043 299 N HA 0.301 5.064 4.740 0.038 0.000 0.243 299 N C -1.859 173.663 175.510 0.020 0.000 1.347 299 N CA -0.519 52.549 53.050 0.030 0.000 0.896 299 N CB 1.182 39.682 38.487 0.022 0.000 1.501 299 N HN 0.070 nan 8.380 nan 0.000 0.504 300 I N 0.907 121.486 120.570 0.014 0.000 2.498 300 I HA 0.391 4.584 4.170 0.038 0.000 0.301 300 I C -0.038 176.059 176.117 -0.035 0.000 0.984 300 I CA -0.964 60.311 61.300 -0.042 0.000 1.204 300 I CB 1.862 39.791 38.000 -0.119 0.000 1.362 300 I HN 0.115 nan 8.210 nan 0.000 0.471 301 V N 5.203 125.068 119.914 -0.083 0.000 2.370 301 V HA 0.255 4.398 4.120 0.038 0.000 0.279 301 V C 0.077 176.133 176.094 -0.063 0.000 1.029 301 V CA -0.900 61.351 62.300 -0.081 0.000 0.870 301 V CB 1.156 32.895 31.823 -0.141 0.000 0.984 301 V HN 0.593 nan 8.190 nan 0.000 0.451 302 K N 5.311 125.715 120.400 0.006 0.000 2.316 302 K HA 0.439 4.782 4.320 0.038 0.000 0.289 302 K C -0.371 176.259 176.600 0.049 0.000 1.070 302 K CA -0.042 56.291 56.287 0.078 0.000 0.928 302 K CB 0.834 33.390 32.500 0.095 0.000 1.039 302 K HN 0.579 nan 8.250 nan 0.000 0.480 303 M N 2.687 122.358 119.600 0.119 0.000 2.233 303 M HA 0.113 4.615 4.480 0.038 0.000 0.355 303 M C 0.011 176.384 176.300 0.122 0.000 1.191 303 M CA -0.513 54.816 55.300 0.048 0.000 1.101 303 M CB 0.957 33.542 32.600 -0.026 0.000 1.592 303 M HN 0.223 nan 8.290 nan 0.000 0.461 304 K N 4.744 125.171 120.400 0.045 0.000 2.184 304 K HA 0.368 4.710 4.320 0.038 0.000 0.259 304 K C -1.373 175.253 176.600 0.044 0.000 1.119 304 K CA -0.008 56.312 56.287 0.056 0.000 0.991 304 K CB -0.158 32.356 32.500 0.023 0.000 1.522 304 K HN 0.640 nan 8.250 nan 0.000 0.405 305 L N 3.683 124.947 121.223 0.069 0.000 2.371 305 L HA 0.263 4.625 4.340 0.038 0.000 0.272 305 L C 0.644 177.534 176.870 0.033 0.000 1.124 305 L CA -0.541 54.308 54.840 0.016 0.000 0.816 305 L CB 0.983 43.007 42.059 -0.059 0.000 1.129 305 L HN 0.538 nan 8.230 nan 0.000 0.448 306 K N 3.260 123.680 120.400 0.033 0.000 2.149 306 K HA 0.098 4.441 4.320 0.038 0.000 0.245 306 K C -1.551 175.074 176.600 0.042 0.000 1.024 306 K CA -1.089 55.224 56.287 0.044 0.000 0.899 306 K CB 0.542 33.086 32.500 0.072 0.000 1.038 306 K HN 0.252 nan 8.250 nan 0.000 0.496 307 P HA -0.088 nan 4.420 nan 0.000 0.217 307 P C 0.060 177.386 177.300 0.042 0.000 1.150 307 P CA 1.375 64.498 63.100 0.039 0.000 0.832 307 P CB 0.258 31.978 31.700 0.033 0.000 0.787 308 N N -1.145 117.590 118.700 0.059 0.000 2.333 308 N HA -0.070 4.692 4.740 0.038 0.000 0.178 308 N C 1.540 177.082 175.510 0.054 0.000 1.018 308 N CA 0.795 53.885 53.050 0.066 0.000 0.882 308 N CB -0.321 38.219 38.487 0.089 0.000 0.984 308 N HN 0.268 nan 8.380 nan 0.000 0.434 309 E N 0.452 120.680 120.200 0.045 0.000 2.028 309 E HA -0.211 4.162 4.350 0.038 0.000 0.191 309 E C 1.590 178.152 176.600 -0.063 0.000 0.988 309 E CA 0.978 57.370 56.400 -0.014 0.000 0.799 309 E CB -0.117 29.568 29.700 -0.025 0.000 0.755 309 E HN 0.401 nan 8.360 nan 0.000 0.447 310 E N 1.216 121.388 120.200 -0.046 0.000 2.118 310 E HA -0.233 4.140 4.350 0.038 0.000 0.195 310 E C 2.237 178.822 176.600 -0.024 0.000 0.992 310 E CA 1.217 57.583 56.400 -0.057 0.000 0.804 310 E CB 0.073 29.780 29.700 0.011 0.000 0.741 310 E HN 0.085 nan 8.360 nan 0.000 0.458 311 Q N 0.052 119.853 119.800 0.003 0.000 2.119 311 Q HA -0.148 4.215 4.340 0.038 0.000 0.201 311 Q C 2.169 178.173 176.000 0.006 0.000 0.972 311 Q CA 1.364 57.176 55.803 0.015 0.000 0.847 311 Q CB -0.037 28.717 28.738 0.027 0.000 0.903 311 Q HN 0.522 nan 8.270 nan 0.000 0.433 312 Q N -0.166 119.630 119.800 -0.008 0.000 2.050 312 Q HA -0.099 4.264 4.340 0.038 0.000 0.202 312 Q C 2.117 178.096 176.000 -0.035 0.000 0.980 312 Q CA 0.634 56.427 55.803 -0.016 0.000 0.840 312 Q CB -0.047 28.671 28.738 -0.033 0.000 0.898 312 Q HN 0.296 nan 8.270 nan 0.000 0.424 313 L N 0.900 122.077 121.223 -0.076 0.000 2.079 313 L HA -0.253 4.110 4.340 0.038 0.000 0.210 313 L C 2.136 178.989 176.870 -0.029 0.000 1.081 313 L CA 1.724 56.506 54.840 -0.098 0.000 0.752 313 L CB -0.392 41.529 42.059 -0.230 0.000 0.896 313 L HN 0.399 nan 8.230 nan 0.000 0.433 314 Q N -0.498 119.299 119.800 -0.006 0.000 2.046 314 Q HA -0.277 4.086 4.340 0.038 0.000 0.200 314 Q C 2.176 178.199 176.000 0.039 0.000 0.975 314 Q CA 1.937 57.759 55.803 0.031 0.000 0.836 314 Q CB 0.028 28.788 28.738 0.037 0.000 0.896 314 Q HN 0.362 nan 8.270 nan 0.000 0.428 315 K N 0.079 120.498 120.400 0.031 0.000 1.991 315 K HA -0.192 4.151 4.320 0.038 0.000 0.212 315 K C 2.310 178.937 176.600 0.045 0.000 1.049 315 K CA 1.605 57.915 56.287 0.039 0.000 0.932 315 K CB -0.381 32.139 32.500 0.034 0.000 0.717 315 K HN 0.018 nan 8.250 nan 0.000 0.441 316 S N -0.171 115.549 115.700 0.034 0.000 2.380 316 S HA -0.278 4.215 4.470 0.038 0.000 0.229 316 S C 1.967 176.604 174.600 0.062 0.000 1.050 316 S CA 1.834 60.057 58.200 0.039 0.000 1.100 316 S CB -0.618 62.594 63.200 0.021 0.000 0.984 316 S HN 0.508 nan 8.310 nan 0.000 0.434 317 A N -0.235 122.627 122.820 0.069 0.000 1.978 317 A HA -0.099 4.244 4.320 0.038 0.000 0.220 317 A C 2.348 180.016 177.584 0.140 0.000 1.170 317 A CA 2.362 54.464 52.037 0.108 0.000 0.636 317 A CB -1.318 17.742 19.000 0.100 0.000 0.810 317 A HN 0.611 nan 8.150 nan 0.000 0.448 318 T N -1.130 113.489 114.554 0.108 0.000 2.809 318 T HA -0.096 4.277 4.350 0.038 0.000 0.260 318 T C 2.227 176.996 174.700 0.114 0.000 1.039 318 T CA 1.943 64.115 62.100 0.121 0.000 1.141 318 T CB -0.452 68.466 68.868 0.084 0.000 0.869 318 T HN 0.713 nan 8.240 nan 0.000 0.437 319 T N 1.549 116.150 114.554 0.078 0.000 2.849 319 T HA -0.030 4.343 4.350 0.038 0.000 0.270 319 T C 1.871 176.598 174.700 0.046 0.000 1.066 319 T CA 0.973 63.106 62.100 0.056 0.000 1.130 319 T CB -0.474 68.419 68.868 0.042 0.000 0.864 319 T HN 0.288 nan 8.240 nan 0.000 0.481 320 L N -1.881 119.379 121.223 0.062 0.000 2.209 320 L HA 0.184 4.547 4.340 0.038 0.000 0.207 320 L C 2.434 179.294 176.870 -0.016 0.000 1.094 320 L CA 0.670 55.524 54.840 0.024 0.000 0.790 320 L CB -0.448 41.642 42.059 0.052 0.000 0.932 320 L HN 0.334 nan 8.230 nan 0.000 0.447 321 W N 1.638 122.925 121.300 -0.021 0.000 2.379 321 W HA -0.180 4.503 4.660 0.038 0.000 0.307 321 W C 2.152 178.651 176.519 -0.034 0.000 1.200 321 W CA 1.391 58.715 57.345 -0.035 0.000 1.297 321 W CB -0.124 29.332 29.460 -0.008 0.000 1.140 321 W HN 0.160 nan 8.180 nan 0.000 0.507 322 D N -0.250 120.218 120.400 0.113 0.000 2.315 322 D HA -0.200 4.463 4.640 0.038 0.000 0.211 322 D C 1.975 178.222 176.300 -0.088 0.000 0.977 322 D CA 1.555 55.579 54.000 0.040 0.000 0.894 322 D CB -0.376 40.460 40.800 0.060 0.000 0.910 322 D HN 0.260 nan 8.370 nan 0.000 0.490 323 I N 0.084 120.556 120.570 -0.162 0.000 2.556 323 I HA -0.145 4.048 4.170 0.038 0.000 0.251 323 I C 2.334 178.241 176.117 -0.350 0.000 1.105 323 I CA 0.298 61.476 61.300 -0.203 0.000 1.436 323 I CB -0.040 37.874 38.000 -0.144 0.000 1.139 323 I HN -0.106 nan 8.210 nan 0.000 0.438 324 Q N 0.790 120.240 119.800 -0.582 0.000 2.016 324 Q HA -0.211 4.152 4.340 0.038 0.000 0.200 324 Q C 2.024 177.534 176.000 -0.817 0.000 0.978 324 Q CA 0.973 56.281 55.803 -0.824 0.000 0.833 324 Q CB -0.309 27.620 28.738 -1.350 0.000 0.895 324 Q HN 0.153 nan 8.270 nan 0.000 0.427 325 K N 1.521 121.234 120.400 -1.145 0.000 2.056 325 K HA -0.219 4.124 4.320 0.038 0.000 0.225 325 K C 1.168 177.605 176.600 -0.272 0.000 1.053 325 K CA 1.896 57.775 56.287 -0.680 0.000 0.966 325 K CB -0.709 31.679 32.500 -0.188 0.000 0.735 325 K HN 0.224 nan 8.250 nan 0.000 0.455 326 D N 0.576 120.848 120.400 -0.213 0.000 2.332 326 D HA -0.006 4.657 4.640 0.038 0.000 0.244 326 D C -0.036 176.164 176.300 -0.168 0.000 1.136 326 D CA 0.128 54.048 54.000 -0.134 0.000 0.884 326 D CB -0.224 40.518 40.800 -0.096 0.000 0.906 326 D HN 0.181 nan 8.370 nan 0.000 0.520 327 L N 1.539 122.629 121.223 -0.223 0.000 2.315 327 L HA 0.098 4.461 4.340 0.038 0.000 0.283 327 L C 0.770 177.410 176.870 -0.384 0.000 1.089 327 L CA -0.147 54.492 54.840 -0.334 0.000 0.833 327 L CB 0.650 42.476 42.059 -0.388 0.000 1.170 327 L HN -0.353 nan 8.230 nan 0.000 0.442 328 K N 4.814 125.004 120.400 -0.351 0.000 2.297 328 K HA 0.361 4.704 4.320 0.038 0.000 0.286 328 K C -0.593 175.779 176.600 -0.379 0.000 1.053 328 K CA -0.137 56.011 56.287 -0.232 0.000 0.940 328 K CB 0.997 33.417 32.500 -0.133 0.000 1.019 328 K HN 0.206 nan 8.250 nan 0.000 0.475 329 F N 0.000 119.932 119.950 -0.030 0.000 2.286 329 F HA 0.000 4.550 4.527 0.038 0.000 0.279 329 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 329 F CB 0.000 38.966 39.000 -0.057 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574