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 3ks0_1_J DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNKRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWDSNHLVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS PA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.022 0.000 1.003 1 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 A N 2.231 125.073 122.820 0.036 0.000 2.555 2 A HA 0.465 4.786 4.320 0.001 0.000 0.233 2 A C -0.319 177.270 177.584 0.007 0.000 1.060 2 A CA 0.141 52.191 52.037 0.022 0.000 0.759 2 A CB 0.495 19.511 19.000 0.026 0.000 0.995 2 A HN 0.550 nan 8.150 nan 0.000 0.506 3 V N 3.548 123.467 119.914 0.008 0.000 2.384 3 V HA 0.325 4.445 4.120 0.001 0.000 0.287 3 V C -0.143 175.956 176.094 0.009 0.000 1.020 3 V CA -0.443 61.861 62.300 0.007 0.000 0.850 3 V CB 1.534 33.364 31.823 0.012 0.000 0.987 3 V HN 0.627 nan 8.190 nan 0.000 0.436 4 V N 4.508 124.426 119.914 0.007 0.000 2.370 4 V HA 0.445 4.565 4.120 0.001 0.000 0.279 4 V C 0.358 176.469 176.094 0.028 0.000 1.029 4 V CA -0.129 62.173 62.300 0.004 0.000 0.870 4 V CB 1.732 33.539 31.823 -0.026 0.000 0.984 4 V HN 0.930 nan 8.190 nan 0.000 0.451 5 T N 5.860 120.433 114.554 0.031 0.000 2.807 5 T HA 0.692 5.042 4.350 0.001 0.000 0.279 5 T C -0.730 174.004 174.700 0.057 0.000 0.993 5 T CA -0.512 61.616 62.100 0.046 0.000 0.970 5 T CB 1.196 70.088 68.868 0.040 0.000 0.950 5 T HN 0.893 nan 8.240 nan 0.000 0.441 6 Q N 2.713 122.558 119.800 0.074 0.000 2.462 6 Q HA 0.551 4.891 4.340 0.001 0.000 0.285 6 Q C -1.235 174.818 176.000 0.089 0.000 1.035 6 Q CA -1.143 54.719 55.803 0.098 0.000 0.799 6 Q CB 1.175 29.989 28.738 0.126 0.000 1.452 6 Q HN 0.464 nan 8.270 nan 0.000 0.404 7 E N 1.209 121.463 120.200 0.091 0.000 2.708 7 E HA -0.120 4.230 4.350 0.001 0.000 0.260 7 E C 0.800 177.431 176.600 0.052 0.000 0.937 7 E CA 0.975 57.412 56.400 0.062 0.000 0.953 7 E CB 0.811 30.544 29.700 0.056 0.000 0.915 7 E HN 0.728 nan 8.360 nan 0.000 0.487 8 S N 3.014 118.735 115.700 0.034 0.000 2.404 8 S HA -0.209 4.261 4.470 0.001 0.000 0.230 8 S C 0.609 175.218 174.600 0.015 0.000 1.046 8 S CA 1.326 59.541 58.200 0.024 0.000 1.135 8 S CB 0.034 63.240 63.200 0.010 0.000 1.056 8 S HN 0.675 nan 8.310 nan 0.000 0.426 9 A N -0.585 122.237 122.820 0.004 0.000 2.612 9 A HA 0.732 5.052 4.320 0.001 0.000 0.293 9 A C -1.644 175.931 177.584 -0.015 0.000 1.075 9 A CA -0.785 51.247 52.037 -0.009 0.000 0.680 9 A CB 1.091 20.073 19.000 -0.031 0.000 1.279 9 A HN 0.500 nan 8.150 nan 0.000 0.411 10 L N 1.014 122.226 121.223 -0.019 0.000 2.493 10 L HA 0.546 4.886 4.340 0.001 0.000 0.265 10 L C -0.725 176.121 176.870 -0.041 0.000 0.954 10 L CA -0.557 54.265 54.840 -0.030 0.000 0.844 10 L CB 2.765 44.809 42.059 -0.025 0.000 1.302 10 L HN 0.794 nan 8.230 nan 0.000 0.405 11 T N 0.465 114.985 114.554 -0.057 0.000 2.859 11 T HA 0.662 5.012 4.350 0.001 0.000 0.281 11 T C -0.267 174.402 174.700 -0.052 0.000 1.005 11 T CA -0.450 61.609 62.100 -0.068 0.000 1.025 11 T CB 2.252 71.061 68.868 -0.099 0.000 0.977 11 T HN 0.629 nan 8.240 nan 0.000 0.458 12 T N 0.758 115.289 114.554 -0.039 0.000 2.769 12 T HA 0.600 4.951 4.350 0.001 0.000 0.306 12 T C -1.379 173.316 174.700 -0.008 0.000 1.400 12 T CA -0.537 61.545 62.100 -0.030 0.000 1.007 12 T CB 1.428 70.271 68.868 -0.042 0.000 1.392 12 T HN 0.530 nan 8.240 nan 0.000 0.500 13 S N 2.141 117.836 115.700 -0.007 0.000 2.600 13 S HA 0.737 5.207 4.470 0.001 0.000 0.300 13 S C -2.774 171.827 174.600 0.002 0.000 1.087 13 S CA -1.174 57.033 58.200 0.012 0.000 0.965 13 S CB 1.648 64.855 63.200 0.011 0.000 1.089 13 S HN 0.612 nan 8.310 nan 0.000 0.496 14 P HA 0.238 nan 4.420 nan 0.000 0.266 14 P C 1.006 178.298 177.300 -0.014 0.000 1.195 14 P CA 1.055 64.155 63.100 0.000 0.000 0.768 14 P CB 0.177 31.884 31.700 0.011 0.000 0.838 15 G N 1.233 110.015 108.800 -0.029 0.000 2.383 15 G HA2 -0.203 3.758 3.960 0.001 0.000 0.229 15 G HA3 -0.203 3.758 3.960 0.001 0.000 0.229 15 G C 0.179 175.051 174.900 -0.047 0.000 1.089 15 G CA -0.282 44.796 45.100 -0.035 0.000 0.640 15 G HN 0.539 nan 8.290 nan 0.000 0.510 16 E N 1.363 121.536 120.200 -0.045 0.000 2.408 16 E HA 0.422 4.772 4.350 0.001 0.000 0.259 16 E C 0.152 176.706 176.600 -0.077 0.000 1.110 16 E CA 0.373 56.741 56.400 -0.053 0.000 0.929 16 E CB 0.283 29.956 29.700 -0.045 0.000 0.971 16 E HN 0.247 nan 8.360 nan 0.000 0.438 17 T N 0.864 115.371 114.554 -0.079 0.000 2.806 17 T HA 0.365 4.715 4.350 0.001 0.000 0.290 17 T C -0.433 174.205 174.700 -0.104 0.000 0.966 17 T CA -0.450 61.589 62.100 -0.102 0.000 1.060 17 T CB 1.026 69.840 68.868 -0.089 0.000 0.927 17 T HN 0.191 nan 8.240 nan 0.000 0.485 18 V N 3.631 123.463 119.914 -0.137 0.000 2.735 18 V HA 0.702 4.822 4.120 0.001 0.000 0.310 18 V C -0.605 175.389 176.094 -0.166 0.000 1.061 18 V CA -0.340 61.879 62.300 -0.135 0.000 0.913 18 V CB 2.475 34.215 31.823 -0.138 0.000 1.005 18 V HN 0.958 nan 8.190 nan 0.000 0.428 19 T N 7.335 121.807 114.554 -0.135 0.000 2.824 19 T HA 0.697 5.048 4.350 0.001 0.000 0.282 19 T C -0.966 173.659 174.700 -0.124 0.000 0.993 19 T CA -0.246 61.769 62.100 -0.142 0.000 0.967 19 T CB 1.284 70.100 68.868 -0.088 0.000 0.960 19 T HN 0.426 nan 8.240 nan 0.000 0.441 20 L N 3.317 124.437 121.223 -0.171 0.000 2.346 20 L HA 0.691 5.031 4.340 0.001 0.000 0.276 20 L C 0.760 177.682 176.870 0.088 0.000 1.006 20 L CA -0.435 54.368 54.840 -0.062 0.000 0.817 20 L CB 2.064 44.036 42.059 -0.144 0.000 1.272 20 L HN 0.827 nan 8.230 nan 0.000 0.421 21 T N -1.615 113.074 114.554 0.225 0.000 2.940 21 T HA 0.660 5.011 4.350 0.001 0.000 0.288 21 T C -0.813 174.092 174.700 0.340 0.000 1.045 21 T CA -0.816 61.459 62.100 0.291 0.000 1.018 21 T CB 1.778 70.737 68.868 0.151 0.000 1.151 21 T HN 0.636 nan 8.240 nan 0.000 0.529 22 c N 1.935 120.688 118.600 0.256 0.000 2.679 22 c HA 0.698 5.269 4.570 0.001 0.000 0.354 22 c C -0.320 173.805 174.090 0.058 0.000 1.067 22 c CA -0.621 55.770 56.329 0.104 0.000 1.317 22 c CB -0.215 42.252 42.510 -0.071 0.000 1.843 22 c HN 1.107 nan 8.230 nan 0.000 0.459 23 R N 3.636 124.163 120.500 0.046 0.000 2.346 23 R HA 0.650 4.990 4.340 0.001 0.000 0.311 23 R C 0.135 176.448 176.300 0.022 0.000 0.983 23 R CA 0.094 56.217 56.100 0.038 0.000 0.880 23 R CB 1.410 31.735 30.300 0.042 0.000 1.100 23 R HN 0.855 nan 8.270 nan 0.000 0.453 24 S N 1.822 117.534 115.700 0.020 0.000 2.578 24 S HA 0.087 4.558 4.470 0.001 0.000 0.283 24 S C 1.129 175.741 174.600 0.020 0.000 1.195 24 S CA -0.171 58.039 58.200 0.015 0.000 1.050 24 S CB 1.807 65.017 63.200 0.017 0.000 1.012 24 S HN 0.757 nan 8.310 nan 0.000 0.511 25 S N 2.057 117.768 115.700 0.018 0.000 2.406 25 S HA -0.120 4.350 4.470 0.001 0.000 0.228 25 S C 1.676 176.288 174.600 0.020 0.000 1.020 25 S CA 1.370 59.582 58.200 0.019 0.000 0.965 25 S CB -1.469 61.741 63.200 0.017 0.000 0.798 25 S HN 0.981 nan 8.310 nan 0.000 0.488 26 T N -1.992 112.575 114.554 0.021 0.000 3.043 26 T HA 0.542 4.893 4.350 0.001 0.000 0.263 26 T C 1.042 175.754 174.700 0.021 0.000 1.094 26 T CA 0.482 62.595 62.100 0.022 0.000 1.127 26 T CB -0.127 68.756 68.868 0.025 0.000 0.905 26 T HN 0.786 nan 8.240 nan 0.000 0.490 27 G N 0.285 109.098 108.800 0.022 0.000 2.428 27 G HA2 0.553 4.513 3.960 0.001 0.000 0.305 27 G HA3 0.553 4.513 3.960 0.001 0.000 0.305 27 G C -1.721 173.193 174.900 0.023 0.000 1.260 27 G CA -0.543 44.570 45.100 0.021 0.000 0.853 27 G HN 0.467 nan 8.290 nan 0.000 0.480 28 A N -0.598 122.235 122.820 0.022 0.000 2.327 28 A HA 0.657 4.977 4.320 0.001 0.000 0.283 28 A C 0.132 177.732 177.584 0.026 0.000 1.127 28 A CA -0.332 51.719 52.037 0.024 0.000 0.810 28 A CB 0.956 19.968 19.000 0.021 0.000 1.066 28 A HN 1.352 nan 8.150 nan 0.000 0.492 29 V N 3.182 123.115 119.914 0.031 0.000 2.455 29 V HA 0.395 4.515 4.120 0.001 0.000 0.273 29 V C 1.026 177.136 176.094 0.025 0.000 1.045 29 V CA 0.433 62.753 62.300 0.033 0.000 0.976 29 V CB 0.289 32.139 31.823 0.044 0.000 0.993 29 V HN 1.128 nan 8.190 nan 0.000 0.475 30 T N 0.583 115.144 114.554 0.013 0.000 2.870 30 T HA 0.218 4.568 4.350 0.001 0.000 0.277 30 T C 1.169 175.842 174.700 -0.045 0.000 1.000 30 T CA 0.225 62.319 62.100 -0.010 0.000 0.982 30 T CB 1.532 70.391 68.868 -0.014 0.000 1.249 30 T HN 0.478 nan 8.240 nan 0.000 0.589 31 T N -0.153 114.344 114.554 -0.096 0.000 3.007 31 T HA -0.023 4.328 4.350 0.001 0.000 0.270 31 T C 1.687 176.141 174.700 -0.410 0.000 1.107 31 T CA 1.399 63.370 62.100 -0.214 0.000 1.118 31 T CB -1.102 67.636 68.868 -0.216 0.000 0.889 31 T HN 0.583 nan 8.240 nan 0.000 0.506 32 S N 1.346 116.912 115.700 -0.223 0.000 2.547 32 S HA 0.026 4.497 4.470 0.001 0.000 0.235 32 S C 1.470 176.126 174.600 0.094 0.000 0.980 32 S CA 0.588 58.719 58.200 -0.115 0.000 0.941 32 S CB -0.370 62.833 63.200 0.005 0.000 0.763 32 S HN 0.685 nan 8.310 nan 0.000 0.532 33 N N 0.110 118.848 118.700 0.063 0.000 2.353 33 N HA 0.135 4.875 4.740 0.001 0.000 0.185 33 N C -0.758 174.974 175.510 0.370 0.000 1.098 33 N CA -0.179 52.996 53.050 0.209 0.000 0.872 33 N CB -0.132 38.425 38.487 0.116 0.000 0.970 33 N HN 0.229 nan 8.380 nan 0.000 0.467 34 Y N 0.297 120.682 120.300 0.142 0.000 2.967 34 Y HA -0.309 4.241 4.550 0.000 0.000 0.208 34 Y C 0.732 176.762 175.900 0.216 0.000 1.214 34 Y CA -0.212 57.989 58.100 0.168 0.000 0.915 34 Y CB -2.223 36.309 38.460 0.122 0.000 1.218 34 Y HN 0.074 nan 8.280 nan 0.000 0.472 35 A N 1.206 124.154 122.820 0.214 0.000 2.586 35 A HA 0.223 4.544 4.320 0.001 0.000 0.231 35 A C 0.519 178.196 177.584 0.155 0.000 1.055 35 A CA 0.812 52.919 52.037 0.117 0.000 0.756 35 A CB 0.173 19.236 19.000 0.106 0.000 0.988 35 A HN 0.727 nan 8.150 nan 0.000 0.509 36 N N 0.077 118.772 118.700 -0.007 0.000 2.235 36 N HA 0.621 5.361 4.740 0.001 0.000 0.293 36 N C -1.909 173.578 175.510 -0.038 0.000 1.083 36 N CA -0.552 52.551 53.050 0.088 0.000 0.801 36 N CB 1.180 39.710 38.487 0.072 0.000 1.559 36 N HN 0.652 nan 8.380 nan 0.000 0.472 37 W N 3.069 124.489 121.300 0.200 0.000 2.781 37 W HA 0.534 5.194 4.660 0.000 0.000 0.333 37 W C -0.828 175.838 176.519 0.244 0.000 1.047 37 W CA -0.726 56.763 57.345 0.240 0.000 1.236 37 W CB 1.529 31.114 29.460 0.209 0.000 1.394 37 W HN 0.242 nan 8.180 nan 0.000 0.466 38 V N 0.992 121.218 119.914 0.521 0.000 2.823 38 V HA 0.602 4.722 4.120 0.001 0.000 0.312 38 V C -0.807 175.487 176.094 0.332 0.000 1.072 38 V CA -1.000 61.542 62.300 0.403 0.000 0.937 38 V CB 1.895 33.960 31.823 0.403 0.000 1.013 38 V HN 0.596 nan 8.190 nan 0.000 0.430 39 Q N 2.260 122.137 119.800 0.129 0.000 2.282 39 Q HA 0.455 4.796 4.340 0.001 0.000 0.260 39 Q C -0.971 174.903 176.000 -0.210 0.000 0.964 39 Q CA -0.441 55.246 55.803 -0.193 0.000 0.880 39 Q CB 1.834 30.388 28.738 -0.307 0.000 1.286 39 Q HN 0.976 nan 8.270 nan 0.000 0.445 40 E N 3.921 123.890 120.200 -0.385 0.000 2.155 40 E HA 0.269 4.620 4.350 0.001 0.000 0.264 40 E C -1.079 175.280 176.600 -0.403 0.000 0.886 40 E CA -0.545 55.502 56.400 -0.588 0.000 0.752 40 E CB 0.977 30.280 29.700 -0.661 0.000 1.133 40 E HN 0.396 nan 8.360 nan 0.000 0.414 41 K N 2.132 122.337 120.400 -0.324 0.000 2.168 41 K HA 0.419 4.740 4.320 0.001 0.000 0.239 41 K C -2.473 174.035 176.600 -0.155 0.000 0.999 41 K CA -1.645 54.532 56.287 -0.184 0.000 0.900 41 K CB 1.273 33.701 32.500 -0.120 0.000 1.111 41 K HN 0.346 nan 8.250 nan 0.000 0.452 42 P HA 0.040 nan 4.420 nan 0.000 0.268 42 P C -0.998 176.246 177.300 -0.094 0.000 1.208 42 P CA -0.374 62.679 63.100 -0.078 0.000 0.777 42 P CB 0.090 31.759 31.700 -0.051 0.000 0.875 43 D N -0.601 119.718 120.400 -0.134 0.000 2.846 43 D HA -0.151 4.489 4.640 0.001 0.000 0.231 43 D C 0.222 176.499 176.300 -0.038 0.000 1.102 43 D CA 0.935 54.846 54.000 -0.149 0.000 0.744 43 D CB -2.474 38.278 40.800 -0.079 0.000 1.092 43 D HN 0.713 nan 8.370 nan 0.000 0.437 44 H N -2.433 116.631 119.070 -0.009 0.000 2.741 44 H HA -0.213 4.343 4.556 0.001 0.000 0.305 44 H C 0.314 175.677 175.328 0.058 0.000 1.169 44 H CA 0.847 56.934 56.048 0.065 0.000 1.144 44 H CB -1.725 28.115 29.762 0.130 0.000 1.397 44 H HN 0.440 nan 8.280 nan 0.000 0.409 45 L N 0.583 121.789 121.223 -0.029 0.000 2.257 45 L HA 0.363 4.703 4.340 0.001 0.000 0.290 45 L C 0.217 176.946 176.870 -0.235 0.000 1.044 45 L CA -0.142 54.671 54.840 -0.045 0.000 0.810 45 L CB 0.424 42.447 42.059 -0.059 0.000 1.193 45 L HN -0.045 nan 8.230 nan 0.000 0.425 46 F N 0.983 120.956 119.950 0.037 0.000 2.520 46 F HA 0.552 5.080 4.527 0.000 0.000 0.322 46 F C 0.216 176.032 175.800 0.025 0.000 1.103 46 F CA -0.520 57.499 58.000 0.033 0.000 0.926 46 F CB 2.444 41.463 39.000 0.032 0.000 1.154 46 F HN 0.208 nan 8.300 nan 0.000 0.453 47 T N 1.518 116.176 114.554 0.174 0.000 2.928 47 T HA 0.512 4.862 4.350 0.001 0.000 0.296 47 T C -0.048 174.725 174.700 0.121 0.000 1.000 47 T CA -0.931 61.230 62.100 0.100 0.000 0.989 47 T CB 1.606 70.480 68.868 0.009 0.000 1.005 47 T HN 0.848 nan 8.240 nan 0.000 0.442 48 G N 1.744 110.616 108.800 0.119 0.000 2.380 48 G HA2 0.474 4.435 3.960 0.001 0.000 0.262 48 G HA3 0.474 4.435 3.960 0.001 0.000 0.262 48 G C 0.109 175.061 174.900 0.086 0.000 1.243 48 G CA -0.263 44.918 45.100 0.135 0.000 0.865 48 G HN 0.516 nan 8.290 nan 0.000 0.513 49 L N 2.354 123.648 121.223 0.119 0.000 2.614 49 L HA 0.467 4.808 4.340 0.001 0.000 0.185 49 L C 0.765 177.712 176.870 0.128 0.000 1.098 49 L CA 0.593 55.460 54.840 0.044 0.000 0.852 49 L CB -0.170 41.888 42.059 -0.002 0.000 1.213 49 L HN 0.336 nan 8.230 nan 0.000 0.491 50 I N -0.982 119.737 120.570 0.248 0.000 2.689 50 I HA 0.641 4.811 4.170 0.001 0.000 0.299 50 I C -0.078 176.217 176.117 0.297 0.000 1.059 50 I CA -0.351 61.114 61.300 0.275 0.000 1.055 50 I CB 1.368 39.577 38.000 0.349 0.000 1.243 50 I HN 0.172 nan 8.210 nan 0.000 0.425 51 G N 1.365 110.314 108.800 0.248 0.000 2.690 51 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 51 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 51 G C 0.129 175.176 174.900 0.246 0.000 1.403 51 G CA -0.223 45.025 45.100 0.246 0.000 0.864 51 G HN 0.986 nan 8.290 nan 0.000 0.480 52 G N -0.245 108.740 108.800 0.308 0.000 2.395 52 G HA2 0.049 4.009 3.960 0.001 0.000 0.300 52 G HA3 0.049 4.009 3.960 0.001 0.000 0.300 52 G C 1.141 176.135 174.900 0.157 0.000 0.998 52 G CA 1.456 46.748 45.100 0.321 0.000 1.046 52 G HN 2.139 nan 8.290 nan 0.000 0.513 53 T N -1.567 113.098 114.554 0.184 0.000 13.275 53 T HA -0.404 3.946 4.350 0.001 0.000 0.419 53 T C 1.255 176.070 174.700 0.191 0.000 1.444 53 T CA 2.286 64.486 62.100 0.166 0.000 2.363 53 T CB -1.254 67.648 68.868 0.056 0.000 2.804 53 T HN 1.928 nan 8.240 nan 0.000 0.610 54 N N 1.517 120.296 118.700 0.132 0.000 2.497 54 N HA 0.359 5.100 4.740 0.001 0.000 0.284 54 N C -0.962 174.610 175.510 0.104 0.000 1.459 54 N CA -0.360 52.757 53.050 0.112 0.000 0.899 54 N CB 0.702 39.232 38.487 0.072 0.000 1.316 54 N HN 0.445 nan 8.380 nan 0.000 0.500 55 K N 0.893 121.370 120.400 0.129 0.000 2.339 55 K HA 0.367 4.687 4.320 0.001 0.000 0.264 55 K C -0.268 176.402 176.600 0.118 0.000 0.986 55 K CA -0.441 55.913 56.287 0.112 0.000 0.866 55 K CB 1.637 34.208 32.500 0.117 0.000 1.103 55 K HN 0.093 nan 8.250 nan 0.000 0.441 56 R N 2.014 122.574 120.500 0.099 0.000 2.442 56 R HA 0.232 4.573 4.340 0.001 0.000 0.291 56 R C -0.046 176.304 176.300 0.084 0.000 1.069 56 R CA -0.320 55.837 56.100 0.096 0.000 1.022 56 R CB 0.904 31.259 30.300 0.092 0.000 0.976 56 R HN 0.640 nan 8.270 nan 0.000 0.443 57 A N 5.723 128.591 122.820 0.079 0.000 2.406 57 A HA 0.258 4.579 4.320 0.001 0.000 0.243 57 A C -1.946 175.671 177.584 0.055 0.000 1.082 57 A CA -1.161 50.917 52.037 0.069 0.000 0.786 57 A CB -0.226 18.814 19.000 0.065 0.000 1.029 57 A HN 0.451 nan 8.150 nan 0.000 0.495 58 P HA 0.313 nan 4.420 nan 0.000 0.269 58 P C 0.828 178.153 177.300 0.040 0.000 1.209 58 P CA 1.400 64.527 63.100 0.045 0.000 0.776 58 P CB 0.655 32.379 31.700 0.041 0.000 0.876 59 G N 0.445 109.270 108.800 0.042 0.000 2.159 59 G HA2 -0.180 3.781 3.960 0.001 0.000 0.256 59 G HA3 -0.180 3.781 3.960 0.001 0.000 0.256 59 G C -0.146 174.780 174.900 0.043 0.000 0.977 59 G CA -0.118 45.006 45.100 0.040 0.000 0.652 59 G HN 0.525 nan 8.290 nan 0.000 0.531 60 V N 1.727 121.670 119.914 0.048 0.000 2.394 60 V HA 0.460 4.580 4.120 0.001 0.000 0.282 60 V C -1.490 174.683 176.094 0.131 0.000 1.031 60 V CA -1.727 60.601 62.300 0.047 0.000 0.881 60 V CB 1.511 33.331 31.823 -0.005 0.000 0.982 60 V HN 0.099 nan 8.190 nan 0.000 0.451 61 P HA -0.003 nan 4.420 nan 0.000 0.261 61 P C 0.731 178.188 177.300 0.261 0.000 1.173 61 P CA 0.296 63.544 63.100 0.247 0.000 0.760 61 P CB 0.663 32.572 31.700 0.348 0.000 0.783 62 A N 5.097 127.998 122.820 0.135 0.000 2.131 62 A HA -0.223 4.097 4.320 0.001 0.000 0.220 62 A C 1.920 179.531 177.584 0.046 0.000 1.158 62 A CA 1.380 53.472 52.037 0.091 0.000 0.665 62 A CB -0.815 18.214 19.000 0.049 0.000 0.795 62 A HN 0.684 nan 8.150 nan 0.000 0.460 63 R N -1.680 118.812 120.500 -0.014 0.000 2.293 63 R HA -0.016 4.324 4.340 0.001 0.000 0.219 63 R C -0.603 175.503 176.300 -0.322 0.000 1.091 63 R CA 0.556 56.542 56.100 -0.190 0.000 1.004 63 R CB -0.569 29.554 30.300 -0.296 0.000 0.865 63 R HN 0.362 nan 8.270 nan 0.000 0.469 64 F N 2.017 121.946 119.950 -0.035 0.000 2.405 64 F HA 0.288 4.816 4.527 0.000 0.000 0.355 64 F C 0.271 176.033 175.800 -0.064 0.000 1.121 64 F CA -0.491 57.472 58.000 -0.063 0.000 1.112 64 F CB 1.603 40.589 39.000 -0.024 0.000 1.126 64 F HN 0.059 nan 8.300 nan 0.000 0.481 65 S N 1.612 117.333 115.700 0.034 0.000 2.569 65 S HA 0.931 5.401 4.470 0.001 0.000 0.280 65 S C -0.566 174.000 174.600 -0.056 0.000 1.111 65 S CA -0.929 57.274 58.200 0.005 0.000 0.887 65 S CB 1.841 65.030 63.200 -0.018 0.000 1.095 65 S HN 0.830 nan 8.310 nan 0.000 0.476 66 G N 0.385 109.178 108.800 -0.010 0.000 2.482 66 G HA2 0.755 4.715 3.960 0.001 0.000 0.317 66 G HA3 0.755 4.715 3.960 0.001 0.000 0.317 66 G C -0.643 174.284 174.900 0.045 0.000 1.241 66 G CA -0.505 44.594 45.100 -0.001 0.000 0.967 66 G HN 1.532 nan 8.290 nan 0.000 0.482 67 S N -0.383 115.356 115.700 0.065 0.000 2.727 67 S HA 0.640 5.110 4.470 0.001 0.000 0.278 67 S C -1.781 172.869 174.600 0.084 0.000 1.186 67 S CA -0.792 57.443 58.200 0.058 0.000 0.836 67 S CB 1.549 64.763 63.200 0.023 0.000 1.186 67 S HN 0.500 nan 8.310 nan 0.000 0.499 68 L N 1.367 122.625 121.223 0.058 0.000 2.297 68 L HA 0.580 4.920 4.340 0.001 0.000 0.277 68 L C -0.990 175.908 176.870 0.047 0.000 1.040 68 L CA -0.482 54.394 54.840 0.060 0.000 0.867 68 L CB 0.124 42.206 42.059 0.038 0.000 1.244 68 L HN 0.663 nan 8.230 nan 0.000 0.433 69 I N 3.283 123.887 120.570 0.057 0.000 2.321 69 I HA 0.471 4.642 4.170 0.001 0.000 0.291 69 I C 1.354 177.496 176.117 0.041 0.000 0.998 69 I CA 0.080 61.404 61.300 0.041 0.000 1.227 69 I CB 1.179 39.202 38.000 0.037 0.000 1.368 69 I HN 0.758 nan 8.210 nan 0.000 0.466 70 G N 5.959 114.776 108.800 0.029 0.000 2.698 70 G HA2 -0.344 3.617 3.960 0.001 0.000 0.337 70 G HA3 -0.344 3.617 3.960 0.001 0.000 0.337 70 G C 0.450 175.368 174.900 0.031 0.000 1.286 70 G CA 0.599 45.715 45.100 0.026 0.000 1.000 70 G HN 0.639 nan 8.290 nan 0.000 0.547 71 D N 2.005 122.425 120.400 0.033 0.000 2.395 71 D HA 0.396 5.036 4.640 0.001 0.000 0.226 71 D C 0.622 176.949 176.300 0.045 0.000 1.146 71 D CA 0.654 54.674 54.000 0.034 0.000 0.830 71 D CB 0.336 41.153 40.800 0.028 0.000 0.958 71 D HN 0.587 nan 8.370 nan 0.000 0.501 72 K N -1.040 119.396 120.400 0.060 0.000 2.533 72 K HA 0.773 5.093 4.320 0.001 0.000 0.272 72 K C -0.677 175.993 176.600 0.116 0.000 0.985 72 K CA -1.044 55.291 56.287 0.081 0.000 0.876 72 K CB 0.819 33.372 32.500 0.089 0.000 1.452 72 K HN -0.151 nan 8.250 nan 0.000 0.439 73 A N 0.500 123.411 122.820 0.152 0.000 2.386 73 A HA 0.701 5.021 4.320 0.001 0.000 0.248 73 A C -0.451 177.353 177.584 0.367 0.000 1.082 73 A CA 0.073 52.257 52.037 0.245 0.000 0.789 73 A CB 0.022 19.177 19.000 0.257 0.000 1.025 73 A HN 0.905 nan 8.150 nan 0.000 0.490 74 A N 0.903 123.936 122.820 0.356 0.000 2.398 74 A HA 0.597 4.917 4.320 0.001 0.000 0.301 74 A C -1.056 176.482 177.584 -0.076 0.000 1.041 74 A CA -0.460 51.706 52.037 0.215 0.000 0.711 74 A CB 1.076 20.120 19.000 0.073 0.000 1.240 74 A HN 1.476 nan 8.150 nan 0.000 0.420 75 L N 2.191 123.035 121.223 -0.633 0.000 2.265 75 L HA 0.632 4.973 4.340 0.001 0.000 0.289 75 L C -0.198 176.365 176.870 -0.512 0.000 1.033 75 L CA 0.507 54.752 54.840 -0.990 0.000 0.814 75 L CB 1.312 42.197 42.059 -1.958 0.000 1.203 75 L HN 0.604 nan 8.230 nan 0.000 0.423 76 T N 6.777 121.135 114.554 -0.328 0.000 2.767 76 T HA 0.561 4.911 4.350 0.001 0.000 0.284 76 T C -0.091 174.446 174.700 -0.271 0.000 0.973 76 T CA -0.041 61.914 62.100 -0.242 0.000 0.996 76 T CB 0.472 69.247 68.868 -0.155 0.000 0.927 76 T HN 0.414 nan 8.240 nan 0.000 0.456 77 I N 3.431 123.812 120.570 -0.315 0.000 2.354 77 I HA 0.253 4.423 4.170 0.001 0.000 0.286 77 I C 0.266 176.207 176.117 -0.293 0.000 1.007 77 I CA -0.561 60.487 61.300 -0.419 0.000 1.167 77 I CB 1.397 39.102 38.000 -0.491 0.000 1.320 77 I HN 0.478 nan 8.210 nan 0.000 0.458 78 T N 4.777 119.172 114.554 -0.265 0.000 2.832 78 T HA 0.470 4.821 4.350 0.001 0.000 0.313 78 T C 0.558 175.160 174.700 -0.164 0.000 1.035 78 T CA -0.436 61.559 62.100 -0.175 0.000 0.950 78 T CB 0.803 69.591 68.868 -0.134 0.000 0.984 78 T HN 1.010 nan 8.240 nan 0.000 0.486 79 G N 2.682 111.400 108.800 -0.137 0.000 2.643 79 G HA2 0.107 4.067 3.960 0.001 0.000 0.280 79 G HA3 0.107 4.067 3.960 0.001 0.000 0.280 79 G C 0.080 174.902 174.900 -0.130 0.000 1.120 79 G CA -0.567 44.467 45.100 -0.110 0.000 1.165 79 G HN 1.087 nan 8.290 nan 0.000 0.540 80 A N 1.201 123.946 122.820 -0.124 0.000 2.407 80 A HA 0.694 5.014 4.320 0.001 0.000 0.248 80 A C 0.610 178.159 177.584 -0.059 0.000 1.082 80 A CA 0.150 52.114 52.037 -0.122 0.000 0.785 80 A CB 0.533 19.471 19.000 -0.104 0.000 1.020 80 A HN 0.675 nan 8.150 nan 0.000 0.489 81 Q N 0.059 119.839 119.800 -0.032 0.000 2.297 81 Q HA 0.316 4.656 4.340 0.001 0.000 0.268 81 Q C 1.188 177.215 176.000 0.044 0.000 1.045 81 Q CA 0.093 55.901 55.803 0.009 0.000 0.861 81 Q CB 1.516 30.265 28.738 0.019 0.000 1.344 81 Q HN 0.950 nan 8.270 nan 0.000 0.452 82 T N -2.115 112.469 114.554 0.049 0.000 2.778 82 T HA -0.215 4.135 4.350 0.001 0.000 0.269 82 T C 1.300 176.050 174.700 0.083 0.000 1.050 82 T CA 1.794 63.935 62.100 0.069 0.000 1.137 82 T CB -0.077 68.822 68.868 0.053 0.000 0.860 82 T HN 0.752 nan 8.240 nan 0.000 0.468 83 E N 1.285 121.532 120.200 0.077 0.000 2.482 83 E HA -0.096 4.255 4.350 0.001 0.000 0.196 83 E C 0.671 177.349 176.600 0.129 0.000 1.047 83 E CA 0.699 57.150 56.400 0.085 0.000 0.869 83 E CB -0.303 29.440 29.700 0.072 0.000 0.836 83 E HN 0.425 nan 8.360 nan 0.000 0.520 84 D N 1.789 122.283 120.400 0.158 0.000 2.363 84 D HA -0.059 4.581 4.640 0.001 0.000 0.226 84 D C 0.100 176.559 176.300 0.265 0.000 1.020 84 D CA 0.381 54.535 54.000 0.256 0.000 0.892 84 D CB -0.187 40.736 40.800 0.206 0.000 0.900 84 D HN 0.401 nan 8.370 nan 0.000 0.531 85 E N 0.715 121.023 120.200 0.181 0.000 2.161 85 E HA 0.303 4.653 4.350 0.001 0.000 0.263 85 E C -0.564 176.107 176.600 0.119 0.000 1.185 85 E CA -0.292 56.213 56.400 0.175 0.000 0.938 85 E CB 0.066 29.880 29.700 0.189 0.000 1.023 85 E HN 0.135 nan 8.360 nan 0.000 0.433 86 A N 4.208 127.081 122.820 0.089 0.000 2.456 86 A HA 0.342 4.662 4.320 0.001 0.000 0.294 86 A C -1.331 176.142 177.584 -0.187 0.000 1.057 86 A CA -0.864 51.121 52.037 -0.087 0.000 0.623 86 A CB 0.594 19.464 19.000 -0.217 0.000 1.338 86 A HN 0.503 nan 8.150 nan 0.000 0.464 87 I N 1.068 121.441 120.570 -0.327 0.000 2.342 87 I HA 0.361 4.532 4.170 0.001 0.000 0.291 87 I C -1.197 174.558 176.117 -0.603 0.000 1.010 87 I CA -0.155 60.920 61.300 -0.375 0.000 1.308 87 I CB 0.724 38.498 38.000 -0.376 0.000 1.400 87 I HN 0.542 nan 8.210 nan 0.000 0.488 88 Y N 5.998 126.133 120.300 -0.275 0.000 2.331 88 Y HA 0.442 4.992 4.550 0.001 0.000 0.338 88 Y C -0.382 175.404 175.900 -0.190 0.000 0.992 88 Y CA -0.547 57.500 58.100 -0.088 0.000 1.121 88 Y CB 1.013 39.572 38.460 0.166 0.000 1.184 88 Y HN 0.292 nan 8.280 nan 0.000 0.469 89 F N 2.206 122.363 119.950 0.345 0.000 2.436 89 F HA 0.458 4.985 4.527 0.000 0.000 0.340 89 F C 0.228 176.133 175.800 0.174 0.000 1.113 89 F CA -1.098 57.030 58.000 0.214 0.000 1.022 89 F CB 0.981 40.013 39.000 0.054 0.000 1.128 89 F HN 0.440 nan 8.300 nan 0.000 0.466 90 c N 3.182 121.855 118.600 0.120 0.000 2.370 90 c HA 0.939 5.510 4.570 0.001 0.000 0.354 90 c C -0.265 173.783 174.090 -0.069 0.000 1.218 90 c CA -0.222 55.850 56.329 -0.427 0.000 2.154 90 c CB -0.215 41.900 42.510 -0.659 0.000 2.391 90 c HN 0.947 nan 8.230 nan 0.000 0.540 91 A N 5.571 128.231 122.820 -0.267 0.000 2.455 91 A HA 0.799 5.119 4.320 0.001 0.000 0.300 91 A C -1.494 175.892 177.584 -0.329 0.000 1.040 91 A CA -0.437 51.390 52.037 -0.350 0.000 0.697 91 A CB 0.842 19.475 19.000 -0.612 0.000 1.265 91 A HN 0.887 nan 8.150 nan 0.000 0.407 92 L N 0.820 121.856 121.223 -0.312 0.000 2.365 92 L HA 0.462 4.802 4.340 0.001 0.000 0.273 92 L C -1.150 175.574 176.870 -0.243 0.000 1.000 92 L CA -0.465 54.273 54.840 -0.169 0.000 0.819 92 L CB 1.968 43.983 42.059 -0.073 0.000 1.284 92 L HN 0.850 nan 8.230 nan 0.000 0.418 93 W N 2.729 124.007 121.300 -0.038 0.000 2.585 93 W HA 0.179 4.839 4.660 0.000 0.000 0.337 93 W C 0.324 176.839 176.519 -0.007 0.000 1.226 93 W CA 0.116 57.447 57.345 -0.024 0.000 1.463 93 W CB 0.297 29.763 29.460 0.010 0.000 1.458 93 W HN 0.314 nan 8.180 nan 0.000 0.458 94 D N 1.938 122.420 120.400 0.136 0.000 2.505 94 D HA 0.140 4.780 4.640 0.001 0.000 0.249 94 D C -0.107 176.247 176.300 0.090 0.000 1.082 94 D CA -0.323 53.739 54.000 0.104 0.000 0.839 94 D CB 1.600 42.436 40.800 0.060 0.000 1.317 94 D HN 0.293 nan 8.370 nan 0.000 0.497 95 S N 2.877 118.603 115.700 0.044 0.000 3.524 95 S HA -0.280 4.190 4.470 0.001 0.000 0.377 95 S C 0.488 174.885 174.600 -0.338 0.000 0.949 95 S CA 0.871 59.039 58.200 -0.053 0.000 1.264 95 S CB -1.836 61.394 63.200 0.051 0.000 0.918 95 S HN 0.856 nan 8.310 nan 0.000 0.517 96 N N -1.027 117.577 118.700 -0.160 0.000 2.678 96 N HA -0.253 4.487 4.740 0.001 0.000 0.250 96 N C -0.337 175.082 175.510 -0.153 0.000 1.136 96 N CA 1.650 54.608 53.050 -0.154 0.000 0.757 96 N CB -1.046 37.293 38.487 -0.246 0.000 1.135 96 N HN 0.928 nan 8.380 nan 0.000 0.565 97 H N -0.502 118.670 119.070 0.171 0.000 2.529 97 H HA 0.480 5.036 4.556 0.001 0.000 0.348 97 H C -0.660 174.551 175.328 -0.195 0.000 1.079 97 H CA -1.104 54.955 56.048 0.018 0.000 1.198 97 H CB 1.480 31.225 29.762 -0.029 0.000 1.521 97 H HN -0.033 nan 8.280 nan 0.000 0.514 98 L N 4.228 125.149 121.223 -0.505 0.000 2.281 98 L HA 0.332 4.673 4.340 0.001 0.000 0.285 98 L C -1.057 175.421 176.870 -0.653 0.000 1.074 98 L CA -0.294 53.914 54.840 -1.054 0.000 0.817 98 L CB 0.490 41.496 42.059 -1.754 0.000 1.168 98 L HN 0.474 nan 8.230 nan 0.000 0.434 99 V N 6.263 125.849 119.914 -0.547 0.000 2.483 99 V HA 0.384 4.505 4.120 0.001 0.000 0.297 99 V C -0.027 175.859 176.094 -0.347 0.000 1.027 99 V CA -0.681 61.404 62.300 -0.358 0.000 0.855 99 V CB 1.167 32.890 31.823 -0.166 0.000 0.995 99 V HN 0.516 nan 8.190 nan 0.000 0.424 100 F N 2.315 122.155 119.950 -0.183 0.000 2.418 100 F HA 0.577 5.104 4.527 0.001 0.000 0.341 100 F C 1.386 177.142 175.800 -0.073 0.000 1.120 100 F CA 0.345 58.260 58.000 -0.142 0.000 1.232 100 F CB 1.107 39.990 39.000 -0.194 0.000 1.175 100 F HN 0.640 nan 8.300 nan 0.000 0.569 101 G N 0.590 109.525 108.800 0.226 0.000 2.525 101 G HA2 0.381 4.342 3.960 0.001 0.000 0.287 101 G HA3 0.381 4.342 3.960 0.001 0.000 0.287 101 G C 0.825 175.870 174.900 0.243 0.000 1.350 101 G CA -0.391 44.810 45.100 0.170 0.000 1.039 101 G HN 0.868 nan 8.290 nan 0.000 0.513 102 G N -1.306 107.618 108.800 0.206 0.000 3.124 102 G HA2 0.490 4.450 3.960 0.001 0.000 0.212 102 G HA3 0.490 4.450 3.960 0.001 0.000 0.212 102 G C 0.994 176.100 174.900 0.345 0.000 1.181 102 G CA 0.913 46.160 45.100 0.245 0.000 0.803 102 G HN 1.806 nan 8.290 nan 0.000 0.529 103 G N -0.822 108.191 108.800 0.356 0.000 2.825 103 G HA2 -0.044 3.917 3.960 0.001 0.000 0.684 103 G HA3 -0.044 3.917 3.960 0.001 0.000 0.684 103 G C -0.293 174.579 174.900 -0.046 0.000 1.528 103 G CA -0.207 44.874 45.100 -0.030 0.000 0.963 103 G HN 0.590 nan 8.290 nan 0.000 0.577 104 T N 1.197 115.715 114.554 -0.061 0.000 2.823 104 T HA 0.557 4.908 4.350 0.001 0.000 0.279 104 T C 0.285 174.991 174.700 0.011 0.000 0.998 104 T CA -0.455 61.664 62.100 0.033 0.000 0.994 104 T CB 1.685 70.628 68.868 0.125 0.000 0.960 104 T HN 0.800 nan 8.240 nan 0.000 0.448 105 K N 3.293 123.697 120.400 0.007 0.000 2.264 105 K HA 0.475 4.795 4.320 0.001 0.000 0.277 105 K C -1.115 175.513 176.600 0.047 0.000 1.067 105 K CA -0.731 55.559 56.287 0.005 0.000 0.900 105 K CB 0.025 32.506 32.500 -0.031 0.000 1.124 105 K HN 0.382 nan 8.250 nan 0.000 0.469 106 L N 4.249 125.548 121.223 0.126 0.000 2.265 106 L HA 0.473 4.814 4.340 0.001 0.000 0.289 106 L C -0.913 176.017 176.870 0.099 0.000 1.033 106 L CA 0.277 55.189 54.840 0.119 0.000 0.814 106 L CB 1.522 43.699 42.059 0.197 0.000 1.203 106 L HN 0.692 nan 8.230 nan 0.000 0.423 107 T N 4.745 119.319 114.554 0.032 0.000 2.799 107 T HA 0.523 4.873 4.350 0.001 0.000 0.286 107 T C -0.538 174.190 174.700 0.046 0.000 0.973 107 T CA -0.278 61.840 62.100 0.029 0.000 1.035 107 T CB 1.079 69.881 68.868 -0.109 0.000 0.932 107 T HN 0.362 nan 8.240 nan 0.000 0.469 108 V N 5.734 125.719 119.914 0.118 0.000 2.305 108 V HA 0.283 4.404 4.120 0.001 0.000 0.275 108 V C 0.249 176.437 176.094 0.155 0.000 1.020 108 V CA -0.797 61.563 62.300 0.100 0.000 0.811 108 V CB 0.893 32.772 31.823 0.092 0.000 1.031 108 V HN 0.808 nan 8.190 nan 0.000 0.439 109 L N 4.235 125.536 121.223 0.130 0.000 2.745 109 L HA 0.076 4.416 4.340 0.001 0.000 0.273 109 L C 1.547 178.547 176.870 0.217 0.000 1.156 109 L CA 0.610 55.584 54.840 0.223 0.000 0.982 109 L CB 0.259 42.397 42.059 0.131 0.000 1.295 109 L HN 0.789 nan 8.230 nan 0.000 0.483 110 G N 3.669 112.628 108.800 0.265 0.000 3.189 110 G HA2 0.237 4.198 3.960 0.001 0.000 0.225 110 G HA3 0.237 4.198 3.960 0.001 0.000 0.225 110 G C 0.169 175.090 174.900 0.036 0.000 1.159 110 G CA 0.088 45.247 45.100 0.098 0.000 0.763 110 G HN 0.726 nan 8.290 nan 0.000 0.549 111 Q N -1.635 118.224 119.800 0.097 0.000 2.994 111 Q HA 0.267 4.607 4.340 0.001 0.000 0.287 111 Q C -3.341 172.762 176.000 0.170 0.000 0.916 111 Q CA -1.563 54.270 55.803 0.051 0.000 0.806 111 Q CB 0.105 28.795 28.738 -0.081 0.000 1.711 111 Q HN -0.072 nan 8.270 nan 0.000 0.477 112 P HA 0.075 nan 4.420 nan 0.000 0.269 112 P C -0.869 176.588 177.300 0.262 0.000 1.215 112 P CA -0.079 63.115 63.100 0.157 0.000 0.780 112 P CB 0.463 32.221 31.700 0.096 0.000 0.898 113 K N 0.917 121.457 120.400 0.234 0.000 2.469 113 K HA 0.276 4.597 4.320 0.001 0.000 0.274 113 K C 0.352 177.111 176.600 0.265 0.000 0.983 113 K CA 0.347 56.795 56.287 0.269 0.000 0.974 113 K CB 0.105 32.693 32.500 0.146 0.000 0.913 113 K HN 0.599 nan 8.250 nan 0.000 0.493 114 S N -0.305 115.592 115.700 0.329 0.000 2.549 114 S HA 0.376 4.846 4.470 0.001 0.000 0.280 114 S C -0.463 174.299 174.600 0.270 0.000 1.109 114 S CA -1.094 57.252 58.200 0.243 0.000 0.905 114 S CB 1.653 64.954 63.200 0.168 0.000 1.081 114 S HN 0.561 nan 8.310 nan 0.000 0.477 115 S N 1.128 116.961 115.700 0.221 0.000 2.617 115 S HA 0.695 5.166 4.470 0.001 0.000 0.269 115 S C -2.804 171.848 174.600 0.086 0.000 1.292 115 S CA -1.121 57.214 58.200 0.225 0.000 1.010 115 S CB -0.194 63.187 63.200 0.302 0.000 0.944 115 S HN 0.593 nan 8.310 nan 0.000 0.536 116 P HA 0.304 nan 4.420 nan 0.000 0.272 116 P C -0.791 176.533 177.300 0.039 0.000 1.230 116 P CA -0.510 62.606 63.100 0.027 0.000 0.788 116 P CB 0.577 32.198 31.700 -0.132 0.000 0.949 117 S N 1.032 116.764 115.700 0.053 0.000 2.532 117 S HA 0.381 4.851 4.470 0.001 0.000 0.256 117 S C -0.658 173.939 174.600 -0.005 0.000 1.298 117 S CA -0.594 57.619 58.200 0.022 0.000 1.166 117 S CB -0.422 62.796 63.200 0.029 0.000 1.022 117 S HN 0.108 nan 8.310 nan 0.000 0.480 118 V N 4.315 124.201 119.914 -0.046 0.000 2.567 118 V HA 0.622 4.742 4.120 0.001 0.000 0.289 118 V C 0.172 176.185 176.094 -0.135 0.000 1.049 118 V CA -0.280 61.962 62.300 -0.096 0.000 0.969 118 V CB 1.837 33.583 31.823 -0.127 0.000 0.995 118 V HN 0.810 nan 8.190 nan 0.000 0.471 119 T N 5.350 119.787 114.554 -0.194 0.000 3.109 119 T HA 0.425 4.775 4.350 0.001 0.000 0.311 119 T C -1.042 173.385 174.700 -0.455 0.000 1.011 119 T CA -0.337 61.562 62.100 -0.333 0.000 1.026 119 T CB 1.390 70.033 68.868 -0.376 0.000 1.047 119 T HN 0.358 nan 8.240 nan 0.000 0.448 120 L N 4.224 125.191 121.223 -0.427 0.000 2.265 120 L HA 0.669 5.009 4.340 0.001 0.000 0.289 120 L C -1.432 175.206 176.870 -0.388 0.000 1.033 120 L CA -0.497 54.157 54.840 -0.309 0.000 0.814 120 L CB -0.022 41.964 42.059 -0.121 0.000 1.203 120 L HN 0.509 nan 8.230 nan 0.000 0.423 121 F N 6.283 126.262 119.950 0.048 0.000 2.420 121 F HA 0.588 5.115 4.527 0.000 0.000 0.342 121 F C -1.803 174.001 175.800 0.007 0.000 1.113 121 F CA -2.310 55.706 58.000 0.027 0.000 1.059 121 F CB 0.527 39.532 39.000 0.008 0.000 1.128 121 F HN 0.420 nan 8.300 nan 0.000 0.475 122 P HA 0.172 nan 4.420 nan 0.000 0.274 122 P C -2.578 174.608 177.300 -0.191 0.000 1.260 122 P CA -1.127 61.948 63.100 -0.041 0.000 0.793 122 P CB -0.116 31.607 31.700 0.039 0.000 1.048 123 P HA 0.078 nan 4.420 nan 0.000 0.276 123 P C -0.320 176.789 177.300 -0.319 0.000 1.230 123 P CA -0.043 62.772 63.100 -0.474 0.000 0.776 123 P CB 0.105 31.307 31.700 -0.831 0.000 0.888 124 S N 0.833 116.418 115.700 -0.191 0.000 2.585 124 S HA 0.084 4.555 4.470 0.001 0.000 0.273 124 S C 1.502 176.031 174.600 -0.118 0.000 1.339 124 S CA 0.139 58.267 58.200 -0.120 0.000 1.028 124 S CB 0.268 63.415 63.200 -0.088 0.000 0.906 124 S HN 0.518 nan 8.310 nan 0.000 0.528 125 S N 1.041 116.703 115.700 -0.063 0.000 2.419 125 S HA -0.163 4.308 4.470 0.001 0.000 0.233 125 S C 1.356 175.934 174.600 -0.036 0.000 1.016 125 S CA 1.054 59.234 58.200 -0.034 0.000 0.974 125 S CB -0.731 62.472 63.200 0.005 0.000 0.786 125 S HN 0.829 nan 8.310 nan 0.000 0.492 126 E N 1.170 121.345 120.200 -0.041 0.000 2.072 126 E HA -0.142 4.208 4.350 0.001 0.000 0.191 126 E C 2.200 178.770 176.600 -0.049 0.000 0.985 126 E CA 1.191 57.569 56.400 -0.038 0.000 0.801 126 E CB -0.189 29.489 29.700 -0.037 0.000 0.750 126 E HN 0.733 nan 8.360 nan 0.000 0.452 127 E N 0.816 120.973 120.200 -0.072 0.000 2.153 127 E HA -0.196 4.154 4.350 0.001 0.000 0.194 127 E C 2.015 178.565 176.600 -0.083 0.000 0.988 127 E CA 0.635 56.985 56.400 -0.083 0.000 0.811 127 E CB 0.024 29.659 29.700 -0.108 0.000 0.746 127 E HN 0.237 nan 8.360 nan 0.000 0.466 128 L N 0.917 122.085 121.223 -0.091 0.000 2.141 128 L HA -0.135 4.206 4.340 0.001 0.000 0.209 128 L C 1.890 178.747 176.870 -0.021 0.000 1.094 128 L CA 1.050 55.852 54.840 -0.063 0.000 0.763 128 L CB -0.346 41.684 42.059 -0.049 0.000 0.908 128 L HN 0.054 nan 8.230 nan 0.000 0.437 129 E N -0.208 119.981 120.200 -0.019 0.000 2.520 129 E HA -0.127 4.224 4.350 0.001 0.000 0.201 129 E C 1.311 177.904 176.600 -0.012 0.000 1.122 129 E CA 1.107 57.502 56.400 -0.008 0.000 0.896 129 E CB -0.295 29.400 29.700 -0.009 0.000 0.891 129 E HN 0.583 nan 8.360 nan 0.000 0.533 130 T N -2.722 111.821 114.554 -0.019 0.000 3.043 130 T HA 0.069 4.419 4.350 0.001 0.000 0.272 130 T C 0.471 175.164 174.700 -0.012 0.000 0.990 130 T CA -0.487 61.602 62.100 -0.018 0.000 0.897 130 T CB 0.157 69.007 68.868 -0.029 0.000 1.111 130 T HN 0.007 nan 8.240 nan 0.000 0.529 131 N N 1.191 119.888 118.700 -0.005 0.000 2.776 131 N HA -0.112 4.629 4.740 0.001 0.000 0.250 131 N C -0.837 174.674 175.510 0.002 0.000 1.112 131 N CA 0.897 53.952 53.050 0.009 0.000 0.733 131 N CB -0.781 37.715 38.487 0.014 0.000 1.097 131 N HN 0.500 nan 8.380 nan 0.000 0.558 132 K N 0.266 120.652 120.400 -0.024 0.000 2.395 132 K HA 0.875 5.195 4.320 0.001 0.000 0.247 132 K C -0.314 176.233 176.600 -0.088 0.000 0.973 132 K CA -0.516 55.745 56.287 -0.043 0.000 0.828 132 K CB 2.657 35.127 32.500 -0.050 0.000 1.272 132 K HN 0.151 nan 8.250 nan 0.000 0.439 133 A N 0.632 123.386 122.820 -0.110 0.000 2.488 133 A HA 0.683 5.003 4.320 0.001 0.000 0.298 133 A C -1.215 176.255 177.584 -0.189 0.000 1.044 133 A CA -0.539 51.368 52.037 -0.217 0.000 0.693 133 A CB 1.580 20.410 19.000 -0.282 0.000 1.272 133 A HN 0.463 nan 8.150 nan 0.000 0.402 134 T N 2.765 117.188 114.554 -0.219 0.000 3.066 134 T HA 0.430 4.781 4.350 0.001 0.000 0.318 134 T C -0.622 174.002 174.700 -0.126 0.000 0.979 134 T CA -0.179 61.842 62.100 -0.132 0.000 1.025 134 T CB 0.294 69.136 68.868 -0.044 0.000 1.002 134 T HN 0.508 nan 8.240 nan 0.000 0.453 135 L N 2.929 124.063 121.223 -0.148 0.000 2.397 135 L HA 0.630 4.970 4.340 0.001 0.000 0.271 135 L C -0.173 176.790 176.870 0.156 0.000 1.148 135 L CA -0.520 54.316 54.840 -0.007 0.000 0.825 135 L CB 0.880 42.974 42.059 0.059 0.000 1.117 135 L HN 0.312 nan 8.230 nan 0.000 0.456 136 V N 1.915 121.988 119.914 0.265 0.000 2.483 136 V HA 0.236 4.356 4.120 0.001 0.000 0.297 136 V C -0.735 175.499 176.094 0.232 0.000 1.027 136 V CA -0.609 61.821 62.300 0.218 0.000 0.855 136 V CB 1.778 33.721 31.823 0.200 0.000 0.995 136 V HN 0.852 nan 8.190 nan 0.000 0.424 137 c N 5.644 124.345 118.600 0.168 0.000 2.258 137 c HA 0.647 5.217 4.570 0.001 0.000 0.321 137 c C 0.859 174.916 174.090 -0.054 0.000 1.168 137 c CA -0.385 55.930 56.329 -0.023 0.000 1.531 137 c CB -0.225 42.137 42.510 -0.247 0.000 2.095 137 c HN 1.001 nan 8.230 nan 0.000 0.449 138 T N 3.801 118.334 114.554 -0.034 0.000 2.771 138 T HA 0.647 4.997 4.350 0.001 0.000 0.291 138 T C -0.540 174.160 174.700 -0.001 0.000 0.954 138 T CA -0.342 61.766 62.100 0.013 0.000 1.045 138 T CB 0.517 69.446 68.868 0.102 0.000 0.917 138 T HN 0.523 nan 8.240 nan 0.000 0.484 139 I N 4.091 124.694 120.570 0.056 0.000 2.382 139 I HA 0.379 4.550 4.170 0.001 0.000 0.285 139 I C 0.724 176.982 176.117 0.236 0.000 1.007 139 I CA -0.552 60.823 61.300 0.125 0.000 1.142 139 I CB 1.718 39.779 38.000 0.101 0.000 1.289 139 I HN 0.913 nan 8.210 nan 0.000 0.453 140 T N 0.211 114.863 114.554 0.163 0.000 2.932 140 T HA 0.398 4.748 4.350 0.001 0.000 0.289 140 T C 0.092 174.827 174.700 0.058 0.000 1.039 140 T CA -0.554 61.588 62.100 0.071 0.000 1.024 140 T CB 1.700 70.582 68.868 0.024 0.000 1.090 140 T HN 0.674 nan 8.240 nan 0.000 0.496 141 D N -0.085 120.265 120.400 -0.084 0.000 3.012 141 D HA -0.149 4.491 4.640 0.001 0.000 0.222 141 D C -0.183 176.121 176.300 0.006 0.000 1.167 141 D CA 0.927 54.890 54.000 -0.062 0.000 0.854 141 D CB -1.933 38.862 40.800 -0.008 0.000 1.107 141 D HN 0.701 nan 8.370 nan 0.000 0.421 142 F N -0.443 119.507 119.950 -0.000 0.000 2.379 142 F HA 0.640 5.167 4.527 0.000 0.000 0.332 142 F C -0.337 175.579 175.800 0.192 0.000 1.096 142 F CA -1.127 56.810 58.000 -0.105 0.000 1.105 142 F CB 0.937 39.661 39.000 -0.460 0.000 1.189 142 F HN -0.102 nan 8.300 nan 0.000 0.515 143 Y N 3.446 123.913 120.300 0.278 0.000 2.348 143 Y HA 0.473 5.024 4.550 0.001 0.000 0.321 143 Y C -3.110 173.057 175.900 0.444 0.000 1.163 143 Y CA -2.966 55.349 58.100 0.359 0.000 1.070 143 Y CB 2.137 40.732 38.460 0.224 0.000 1.250 143 Y HN 0.439 nan 8.280 nan 0.000 0.425 144 P HA 0.272 nan 4.420 nan 0.000 0.276 144 P C 0.399 177.825 177.300 0.210 0.000 1.244 144 P CA -0.115 62.829 63.100 -0.261 0.000 0.801 144 P CB 1.015 32.500 31.700 -0.358 0.000 1.006 145 G N 0.677 109.385 108.800 -0.153 0.000 3.302 145 G HA2 0.145 4.105 3.960 0.001 0.000 0.220 145 G HA3 0.145 4.105 3.960 0.001 0.000 0.220 145 G C -0.135 174.770 174.900 0.009 0.000 1.297 145 G CA 0.015 44.903 45.100 -0.353 0.000 1.213 145 G HN 0.340 nan 8.290 nan 0.000 0.508 146 V N -0.203 119.766 119.914 0.092 0.000 2.435 146 V HA 0.632 4.752 4.120 0.001 0.000 0.290 146 V C -0.347 175.740 176.094 -0.012 0.000 1.030 146 V CA -0.922 61.393 62.300 0.024 0.000 0.881 146 V CB 1.816 33.616 31.823 -0.039 0.000 0.983 146 V HN -0.079 nan 8.190 nan 0.000 0.445 147 V N 4.050 123.906 119.914 -0.097 0.000 2.752 147 V HA 0.561 4.681 4.120 0.001 0.000 0.302 147 V C -0.117 175.890 176.094 -0.144 0.000 1.133 147 V CA -0.132 62.028 62.300 -0.232 0.000 0.919 147 V CB 2.851 34.279 31.823 -0.658 0.000 1.026 147 V HN 1.102 nan 8.190 nan 0.000 0.429 148 T N 3.593 118.069 114.554 -0.129 0.000 2.829 148 T HA 0.822 5.172 4.350 0.001 0.000 0.282 148 T C -0.726 173.905 174.700 -0.114 0.000 0.990 148 T CA -0.609 61.440 62.100 -0.086 0.000 1.028 148 T CB 1.587 70.420 68.868 -0.059 0.000 0.951 148 T HN 0.464 nan 8.240 nan 0.000 0.460 149 V N 3.461 123.327 119.914 -0.079 0.000 2.555 149 V HA 0.557 4.677 4.120 0.001 0.000 0.302 149 V C -0.649 175.411 176.094 -0.058 0.000 1.038 149 V CA -0.785 61.446 62.300 -0.114 0.000 0.887 149 V CB 1.820 33.593 31.823 -0.083 0.000 0.991 149 V HN 1.004 nan 8.190 nan 0.000 0.434 150 D N 2.124 122.444 120.400 -0.134 0.000 2.547 150 D HA 0.493 5.133 4.640 0.001 0.000 0.231 150 D C -1.470 174.760 176.300 -0.118 0.000 1.099 150 D CA -0.241 53.745 54.000 -0.022 0.000 0.901 150 D CB 2.688 43.480 40.800 -0.014 0.000 1.478 150 D HN 0.426 nan 8.370 nan 0.000 0.471 151 W N 0.651 121.956 121.300 0.010 0.000 2.736 151 W HA 0.432 5.092 4.660 0.000 0.000 0.335 151 W C -0.067 176.462 176.519 0.016 0.000 1.059 151 W CA -0.713 56.649 57.345 0.027 0.000 1.226 151 W CB 1.681 31.173 29.460 0.054 0.000 1.416 151 W HN -0.124 nan 8.180 nan 0.000 0.505 152 K N 1.876 122.426 120.400 0.250 0.000 2.463 152 K HA 0.583 4.904 4.320 0.001 0.000 0.255 152 K C -1.318 175.329 176.600 0.079 0.000 0.942 152 K CA -0.868 55.490 56.287 0.118 0.000 0.814 152 K CB 2.346 34.871 32.500 0.042 0.000 1.122 152 K HN 0.181 nan 8.250 nan 0.000 0.425 153 V N 3.556 123.451 119.914 -0.031 0.000 2.370 153 V HA 0.087 4.207 4.120 0.001 0.000 0.279 153 V C 0.056 175.970 176.094 -0.300 0.000 1.029 153 V CA -0.285 61.859 62.300 -0.260 0.000 0.870 153 V CB 1.181 32.812 31.823 -0.320 0.000 0.984 153 V HN 0.876 nan 8.190 nan 0.000 0.451 154 D N 4.364 124.571 120.400 -0.322 0.000 2.911 154 D HA -0.202 4.439 4.640 0.001 0.000 0.227 154 D C 1.292 177.531 176.300 -0.103 0.000 1.164 154 D CA 1.937 55.826 54.000 -0.185 0.000 0.782 154 D CB -1.129 39.606 40.800 -0.108 0.000 1.094 154 D HN 1.352 nan 8.370 nan 0.000 0.425 155 G N -2.090 106.657 108.800 -0.088 0.000 2.175 155 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 155 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 155 G C 0.402 175.282 174.900 -0.033 0.000 0.982 155 G CA 0.419 45.490 45.100 -0.047 0.000 0.641 155 G HN 0.521 nan 8.290 nan 0.000 0.527 156 T N 2.923 117.450 114.554 -0.045 0.000 2.795 156 T HA 0.563 4.913 4.350 0.001 0.000 0.282 156 T C -2.390 172.306 174.700 -0.006 0.000 0.980 156 T CA -1.073 61.011 62.100 -0.027 0.000 1.012 156 T CB 2.239 71.087 68.868 -0.035 0.000 0.936 156 T HN 0.022 nan 8.240 nan 0.000 0.457 157 P HA 0.038 nan 4.420 nan 0.000 0.263 157 P C -0.603 176.722 177.300 0.042 0.000 1.175 157 P CA -0.110 63.015 63.100 0.041 0.000 0.761 157 P CB 0.341 32.061 31.700 0.032 0.000 0.794 158 V N 4.293 124.253 119.914 0.077 0.000 2.432 158 V HA 0.061 4.182 4.120 0.001 0.000 0.275 158 V C 1.396 177.523 176.094 0.054 0.000 1.043 158 V CA 0.425 62.759 62.300 0.057 0.000 0.925 158 V CB 0.923 32.788 31.823 0.069 0.000 0.985 158 V HN 0.635 nan 8.190 nan 0.000 0.466 159 T N 3.519 118.092 114.554 0.032 0.000 2.755 159 T HA 0.051 4.401 4.350 0.001 0.000 0.251 159 T C 0.890 175.605 174.700 0.024 0.000 1.044 159 T CA 1.552 63.670 62.100 0.030 0.000 1.154 159 T CB -0.046 68.835 68.868 0.022 0.000 0.866 159 T HN 0.827 nan 8.240 nan 0.000 0.416 160 Q N -0.062 119.745 119.800 0.012 0.000 2.215 160 Q HA 0.567 4.907 4.340 0.001 0.000 0.256 160 Q C 0.973 176.962 176.000 -0.017 0.000 0.972 160 Q CA -0.342 55.463 55.803 0.003 0.000 0.889 160 Q CB 0.655 29.397 28.738 0.006 0.000 1.281 160 Q HN 0.935 nan 8.270 nan 0.000 0.456 161 G N -0.438 108.346 108.800 -0.026 0.000 2.157 161 G HA2 -0.115 3.845 3.960 0.001 0.000 0.239 161 G HA3 -0.115 3.845 3.960 0.001 0.000 0.239 161 G C 0.313 175.153 174.900 -0.100 0.000 0.982 161 G CA 0.590 45.658 45.100 -0.054 0.000 0.650 161 G HN 1.718 nan 8.290 nan 0.000 0.527 162 M N -1.098 118.451 119.600 -0.083 0.000 2.456 162 M HA 0.911 5.391 4.480 0.001 0.000 0.324 162 M C -0.642 175.671 176.300 0.021 0.000 1.124 162 M CA -0.883 54.356 55.300 -0.101 0.000 0.959 162 M CB 2.315 34.804 32.600 -0.185 0.000 1.692 162 M HN 0.029 nan 8.290 nan 0.000 0.444 163 E N 1.077 121.329 120.200 0.086 0.000 2.275 163 E HA 0.534 4.885 4.350 0.001 0.000 0.270 163 E C -1.527 175.223 176.600 0.249 0.000 0.882 163 E CA -0.582 55.906 56.400 0.148 0.000 0.758 163 E CB 2.400 32.167 29.700 0.112 0.000 1.195 163 E HN 0.859 nan 8.360 nan 0.000 0.419 164 T N 1.822 116.502 114.554 0.210 0.000 2.885 164 T HA 0.383 4.733 4.350 0.001 0.000 0.285 164 T C -0.004 174.804 174.700 0.180 0.000 1.019 164 T CA -0.805 61.419 62.100 0.207 0.000 1.010 164 T CB 1.500 70.468 68.868 0.168 0.000 1.022 164 T HN 0.572 nan 8.240 nan 0.000 0.466 165 T N 0.522 115.184 114.554 0.181 0.000 2.874 165 T HA 0.425 4.775 4.350 0.001 0.000 0.281 165 T C 0.078 174.864 174.700 0.144 0.000 0.994 165 T CA -0.796 61.403 62.100 0.165 0.000 1.015 165 T CB 0.820 69.794 68.868 0.176 0.000 1.028 165 T HN 0.373 nan 8.240 nan 0.000 0.523 166 Q N 1.854 121.734 119.800 0.133 0.000 2.296 166 Q HA 0.347 4.688 4.340 0.001 0.000 0.262 166 Q C -2.404 173.690 176.000 0.157 0.000 0.981 166 Q CA -1.751 54.130 55.803 0.129 0.000 0.905 166 Q CB 0.321 29.128 28.738 0.115 0.000 1.186 166 Q HN 0.478 nan 8.270 nan 0.000 0.399 167 P HA -0.036 nan 4.420 nan 0.000 0.258 167 P C -1.300 176.150 177.300 0.250 0.000 1.172 167 P CA 0.302 63.558 63.100 0.260 0.000 0.762 167 P CB 0.459 32.312 31.700 0.255 0.000 0.764 168 S N 2.531 118.364 115.700 0.222 0.000 2.501 168 S HA 0.448 4.918 4.470 0.001 0.000 0.301 168 S C -0.290 174.344 174.600 0.058 0.000 1.096 168 S CA -1.042 57.252 58.200 0.157 0.000 1.063 168 S CB 1.301 64.544 63.200 0.071 0.000 1.042 168 S HN 0.191 nan 8.310 nan 0.000 0.494 169 K N 2.321 122.660 120.400 -0.101 0.000 2.378 169 K HA 0.112 4.432 4.320 0.001 0.000 0.288 169 K C 0.265 176.659 176.600 -0.344 0.000 1.057 169 K CA 0.009 55.988 56.287 -0.514 0.000 0.971 169 K CB 0.266 32.508 32.500 -0.428 0.000 0.975 169 K HN 0.664 nan 8.250 nan 0.000 0.475 170 Q N 1.439 121.008 119.800 -0.385 0.000 2.394 170 Q HA -0.022 4.318 4.340 0.001 0.000 0.248 170 Q C 1.355 177.219 176.000 -0.228 0.000 0.992 170 Q CA 0.188 55.839 55.803 -0.253 0.000 0.888 170 Q CB 0.982 29.577 28.738 -0.239 0.000 1.257 170 Q HN 0.876 nan 8.270 nan 0.000 0.462 171 S N 1.343 116.949 115.700 -0.157 0.000 2.407 171 S HA -0.265 4.206 4.470 0.001 0.000 0.235 171 S C 1.019 175.534 174.600 -0.142 0.000 1.036 171 S CA 1.915 60.036 58.200 -0.132 0.000 1.013 171 S CB -0.507 62.636 63.200 -0.094 0.000 0.820 171 S HN 0.834 nan 8.310 nan 0.000 0.476 172 N N 1.148 119.753 118.700 -0.158 0.000 2.362 172 N HA 0.168 4.908 4.740 0.001 0.000 0.211 172 N C 0.015 175.387 175.510 -0.230 0.000 1.170 172 N CA 0.292 53.245 53.050 -0.162 0.000 0.828 172 N CB -1.136 37.271 38.487 -0.132 0.000 1.034 172 N HN 0.646 nan 8.380 nan 0.000 0.475 173 N N -1.828 116.702 118.700 -0.283 0.000 2.778 173 N HA -0.243 4.498 4.740 0.001 0.000 0.249 173 N C -0.744 174.451 175.510 -0.525 0.000 1.069 173 N CA 1.019 53.837 53.050 -0.387 0.000 0.831 173 N CB -0.676 37.630 38.487 -0.302 0.000 1.142 173 N HN 0.503 nan 8.380 nan 0.000 0.573 174 K N -0.293 119.846 120.400 -0.435 0.000 2.399 174 K HA 0.503 4.823 4.320 0.001 0.000 0.247 174 K C -0.549 175.757 176.600 -0.491 0.000 1.036 174 K CA -0.203 55.901 56.287 -0.305 0.000 0.977 174 K CB 0.477 32.876 32.500 -0.168 0.000 1.272 174 K HN -0.026 nan 8.250 nan 0.000 0.501 175 Y N 0.041 120.065 120.300 -0.460 0.000 2.536 175 Y HA 0.428 4.979 4.550 0.001 0.000 0.347 175 Y C -0.068 175.169 175.900 -1.105 0.000 1.000 175 Y CA -1.131 56.550 58.100 -0.699 0.000 1.051 175 Y CB 1.755 39.843 38.460 -0.620 0.000 1.259 175 Y HN 0.444 nan 8.280 nan 0.000 0.468 176 M N 1.275 120.624 119.600 -0.419 0.000 2.619 176 M HA 1.045 5.526 4.480 0.001 0.000 0.297 176 M C -1.402 174.982 176.300 0.140 0.000 1.229 176 M CA -0.901 54.314 55.300 -0.142 0.000 0.860 176 M CB 2.944 35.504 32.600 -0.066 0.000 1.741 176 M HN 0.646 nan 8.290 nan 0.000 0.462 177 A N 0.879 123.858 122.820 0.265 0.000 2.610 177 A HA 0.893 5.213 4.320 0.001 0.000 0.291 177 A C -1.224 176.438 177.584 0.131 0.000 1.086 177 A CA -0.484 51.686 52.037 0.221 0.000 0.677 177 A CB 1.652 20.825 19.000 0.288 0.000 1.278 177 A HN 1.096 nan 8.150 nan 0.000 0.414 178 S N -0.184 115.563 115.700 0.079 0.000 2.542 178 S HA 0.836 5.306 4.470 0.001 0.000 0.293 178 S C -0.533 174.035 174.600 -0.053 0.000 1.089 178 S CA -0.514 57.663 58.200 -0.038 0.000 0.961 178 S CB 1.761 64.883 63.200 -0.131 0.000 1.062 178 S HN 1.364 nan 8.310 nan 0.000 0.483 179 S N 1.037 116.698 115.700 -0.064 0.000 2.502 179 S HA 0.674 5.144 4.470 0.001 0.000 0.304 179 S C -1.774 172.909 174.600 0.138 0.000 1.097 179 S CA -0.565 57.732 58.200 0.161 0.000 1.045 179 S CB 0.327 63.762 63.200 0.391 0.000 1.019 179 S HN 0.606 nan 8.310 nan 0.000 0.481 180 Y N 2.977 123.419 120.300 0.236 0.000 2.360 180 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 180 Y C -0.181 175.499 175.900 -0.367 0.000 1.039 180 Y CA -0.933 57.171 58.100 0.007 0.000 1.109 180 Y CB 1.321 39.770 38.460 -0.017 0.000 1.201 180 Y HN 0.447 nan 8.280 nan 0.000 0.458 181 L N 3.512 124.411 121.223 -0.541 0.000 2.356 181 L HA 0.455 4.796 4.340 0.001 0.000 0.264 181 L C -0.387 176.273 176.870 -0.351 0.000 1.029 181 L CA -0.177 54.171 54.840 -0.820 0.000 0.897 181 L CB 0.563 41.681 42.059 -1.569 0.000 1.256 181 L HN 0.583 nan 8.230 nan 0.000 0.444 182 T N 5.774 120.202 114.554 -0.210 0.000 2.794 182 T HA 0.644 4.994 4.350 0.001 0.000 0.296 182 T C -0.132 174.520 174.700 -0.080 0.000 0.949 182 T CA 0.121 62.148 62.100 -0.122 0.000 1.101 182 T CB 0.264 69.077 68.868 -0.091 0.000 0.905 182 T HN 0.421 nan 8.240 nan 0.000 0.516 183 L N 2.009 123.207 121.223 -0.042 0.000 2.341 183 L HA 0.641 4.981 4.340 0.001 0.000 0.254 183 L C 0.716 177.605 176.870 0.032 0.000 1.040 183 L CA -1.403 53.455 54.840 0.030 0.000 0.837 183 L CB 1.847 43.976 42.059 0.118 0.000 1.425 183 L HN 0.554 nan 8.230 nan 0.000 0.414 184 T N -2.221 112.373 114.554 0.067 0.000 2.882 184 T HA 0.458 4.808 4.350 0.001 0.000 0.287 184 T C 1.104 175.869 174.700 0.109 0.000 1.014 184 T CA -0.037 62.101 62.100 0.062 0.000 1.049 184 T CB 1.567 70.472 68.868 0.061 0.000 1.001 184 T HN 0.689 nan 8.240 nan 0.000 0.525 185 A N 1.674 124.548 122.820 0.089 0.000 1.940 185 A HA 0.009 4.329 4.320 0.001 0.000 0.219 185 A C 2.789 180.487 177.584 0.190 0.000 1.176 185 A CA 2.430 54.555 52.037 0.146 0.000 0.631 185 A CB -1.664 17.393 19.000 0.095 0.000 0.814 185 A HN 1.205 nan 8.150 nan 0.000 0.446 186 R N -0.685 119.890 120.500 0.124 0.000 2.094 186 R HA -0.017 4.323 4.340 0.001 0.000 0.239 186 R C 2.617 178.994 176.300 0.128 0.000 1.137 186 R CA 2.639 58.800 56.100 0.102 0.000 0.943 186 R CB -1.771 28.567 30.300 0.063 0.000 0.850 186 R HN 1.035 nan 8.270 nan 0.000 0.433 187 A N -0.132 122.791 122.820 0.171 0.000 1.883 187 A HA -0.181 4.139 4.320 0.001 0.000 0.217 187 A C 2.334 180.133 177.584 0.357 0.000 1.186 187 A CA 1.623 53.807 52.037 0.244 0.000 0.624 187 A CB -1.015 18.141 19.000 0.259 0.000 0.822 187 A HN 0.842 nan 8.150 nan 0.000 0.444 188 W N 1.019 122.427 121.300 0.180 0.000 2.304 188 W HA -0.262 4.398 4.660 0.000 0.000 0.315 188 W C 1.697 178.336 176.519 0.201 0.000 1.233 188 W CA 2.260 59.718 57.345 0.190 0.000 1.261 188 W CB -0.228 29.256 29.460 0.042 0.000 1.150 188 W HN 0.566 nan 8.180 nan 0.000 0.494 189 E N -0.224 120.010 120.200 0.057 0.000 2.107 189 E HA -0.167 4.183 4.350 0.001 0.000 0.191 189 E C 2.448 178.982 176.600 -0.110 0.000 0.982 189 E CA 1.646 57.991 56.400 -0.091 0.000 0.809 189 E CB -0.425 29.291 29.700 0.027 0.000 0.756 189 E HN 0.222 nan 8.360 nan 0.000 0.459 190 R N 1.129 121.579 120.500 -0.082 0.000 2.325 190 R HA 0.113 4.454 4.340 0.001 0.000 0.214 190 R C -0.205 175.834 176.300 -0.435 0.000 0.961 190 R CA 0.690 56.653 56.100 -0.228 0.000 1.086 190 R CB -0.950 29.202 30.300 -0.246 0.000 1.037 190 R HN 0.266 nan 8.270 nan 0.000 0.493 191 H N -3.579 115.442 119.070 -0.082 0.000 2.985 191 H HA 0.447 5.003 4.556 0.001 0.000 0.360 191 H C 0.530 175.714 175.328 -0.239 0.000 1.221 191 H CA -0.096 55.859 56.048 -0.155 0.000 1.121 191 H CB 2.565 32.223 29.762 -0.174 0.000 1.854 191 H HN 0.081 nan 8.280 nan 0.000 0.551 192 S N 0.126 115.741 115.700 -0.142 0.000 2.613 192 S HA 0.172 4.642 4.470 0.001 0.000 0.235 192 S C 0.280 174.750 174.600 -0.216 0.000 1.073 192 S CA 0.240 58.343 58.200 -0.161 0.000 0.899 192 S CB 0.382 63.523 63.200 -0.097 0.000 0.818 192 S HN 0.421 nan 8.310 nan 0.000 0.484 193 S N -0.052 115.420 115.700 -0.378 0.000 2.513 193 S HA 0.771 5.242 4.470 0.001 0.000 0.299 193 S C -1.953 172.321 174.600 -0.544 0.000 1.087 193 S CA -0.459 57.574 58.200 -0.279 0.000 1.012 193 S CB 0.849 63.967 63.200 -0.136 0.000 1.044 193 S HN 0.394 nan 8.310 nan 0.000 0.485 194 Y N 1.115 121.466 120.300 0.085 0.000 2.470 194 Y HA 0.604 5.155 4.550 0.000 0.000 0.341 194 Y C 0.096 176.081 175.900 0.141 0.000 1.021 194 Y CA -0.661 57.539 58.100 0.168 0.000 1.025 194 Y CB 2.514 41.144 38.460 0.284 0.000 1.266 194 Y HN 0.584 nan 8.280 nan 0.000 0.448 195 S N 1.452 117.325 115.700 0.290 0.000 2.536 195 S HA 0.503 4.973 4.470 0.001 0.000 0.271 195 S C -1.736 172.818 174.600 -0.077 0.000 1.134 195 S CA -0.685 57.566 58.200 0.086 0.000 0.897 195 S CB 1.635 64.848 63.200 0.021 0.000 1.094 195 S HN 0.771 nan 8.310 nan 0.000 0.473 196 c N 3.755 122.138 118.600 -0.360 0.000 2.345 196 c HA 0.711 5.281 4.570 0.001 0.000 0.323 196 c C -0.982 172.830 174.090 -0.463 0.000 1.276 196 c CA -0.201 55.642 56.329 -0.810 0.000 1.543 196 c CB 0.060 41.893 42.510 -1.128 0.000 2.211 196 c HN 0.893 nan 8.230 nan 0.000 0.493 197 Q N 4.397 123.951 119.800 -0.410 0.000 2.327 197 Q HA 0.552 4.892 4.340 0.001 0.000 0.270 197 Q C -1.154 174.697 176.000 -0.248 0.000 1.022 197 Q CA -0.512 55.140 55.803 -0.252 0.000 0.773 197 Q CB 2.374 31.014 28.738 -0.163 0.000 1.251 197 Q HN 0.669 nan 8.270 nan 0.000 0.457 198 V N 2.658 122.432 119.914 -0.234 0.000 2.328 198 V HA 0.284 4.404 4.120 0.001 0.000 0.278 198 V C -0.084 175.868 176.094 -0.236 0.000 1.021 198 V CA -0.511 61.642 62.300 -0.245 0.000 0.838 198 V CB 1.491 33.154 31.823 -0.266 0.000 0.999 198 V HN 0.732 nan 8.190 nan 0.000 0.447 199 T N 5.315 119.743 114.554 -0.211 0.000 2.743 199 T HA 0.357 4.708 4.350 0.001 0.000 0.293 199 T C -0.419 174.168 174.700 -0.189 0.000 0.945 199 T CA 0.006 61.983 62.100 -0.205 0.000 1.030 199 T CB -0.062 68.721 68.868 -0.143 0.000 0.912 199 T HN 0.724 nan 8.240 nan 0.000 0.483 200 H N 2.761 121.603 119.070 -0.381 0.000 2.771 200 H HA 0.143 4.699 4.556 0.001 0.000 0.361 200 H C -0.494 174.716 175.328 -0.197 0.000 1.108 200 H CA -0.558 55.314 56.048 -0.292 0.000 1.201 200 H CB 1.141 30.730 29.762 -0.288 0.000 1.681 200 H HN 0.553 nan 8.280 nan 0.000 0.534 201 E N 3.285 123.178 120.200 -0.511 0.000 2.160 201 E HA -0.267 4.083 4.350 0.001 0.000 0.180 201 E C 1.029 177.592 176.600 -0.061 0.000 1.452 201 E CA 1.336 57.553 56.400 -0.305 0.000 0.683 201 E CB -1.477 28.029 29.700 -0.324 0.000 1.072 201 E HN 1.109 nan 8.360 nan 0.000 0.332 202 G N 0.840 109.597 108.800 -0.072 0.000 4.365 202 G HA2 -0.391 3.570 3.960 0.001 0.000 0.214 202 G HA3 -0.391 3.570 3.960 0.001 0.000 0.214 202 G C 0.253 175.168 174.900 0.025 0.000 1.450 202 G CA 0.464 45.562 45.100 -0.003 0.000 0.937 202 G HN 0.821 nan 8.290 nan 0.000 0.625 203 H N 1.750 120.797 119.070 -0.039 0.000 2.603 203 H HA 0.680 5.236 4.556 0.000 0.000 0.370 203 H C -0.671 174.642 175.328 -0.025 0.000 1.225 203 H CA 0.818 56.850 56.048 -0.026 0.000 1.410 203 H CB 0.497 30.251 29.762 -0.013 0.000 1.495 203 H HN 0.283 nan 8.280 nan 0.000 0.602 204 T N 2.328 116.824 114.554 -0.097 0.000 2.792 204 T HA 0.344 4.694 4.350 0.001 0.000 0.280 204 T C -0.206 174.435 174.700 -0.098 0.000 0.990 204 T CA -0.741 61.259 62.100 -0.167 0.000 0.960 204 T CB 1.136 69.946 68.868 -0.096 0.000 0.939 204 T HN 0.451 nan 8.240 nan 0.000 0.439 205 V N 3.651 123.473 119.914 -0.153 0.000 2.407 205 V HA 0.447 4.568 4.120 0.001 0.000 0.278 205 V C 0.301 176.333 176.094 -0.104 0.000 1.037 205 V CA -0.653 61.605 62.300 -0.070 0.000 0.900 205 V CB 1.282 33.075 31.823 -0.050 0.000 0.983 205 V HN 0.823 nan 8.190 nan 0.000 0.459 206 E N 3.811 123.966 120.200 -0.075 0.000 2.210 206 E HA 0.545 4.895 4.350 0.001 0.000 0.266 206 E C -1.274 175.274 176.600 -0.086 0.000 0.883 206 E CA -0.981 55.361 56.400 -0.097 0.000 0.761 206 E CB 1.942 31.598 29.700 -0.073 0.000 1.156 206 E HN 0.503 nan 8.360 nan 0.000 0.412 207 K N 1.364 121.692 120.400 -0.119 0.000 2.292 207 K HA 0.425 4.745 4.320 0.001 0.000 0.257 207 K C -1.134 175.422 176.600 -0.073 0.000 0.940 207 K CA -0.467 55.761 56.287 -0.099 0.000 0.811 207 K CB 2.134 34.553 32.500 -0.135 0.000 1.120 207 K HN 0.316 nan 8.250 nan 0.000 0.428 208 S N 2.451 118.138 115.700 -0.022 0.000 2.599 208 S HA 0.891 5.361 4.470 0.001 0.000 0.287 208 S C -1.855 172.788 174.600 0.072 0.000 1.105 208 S CA -0.720 57.496 58.200 0.028 0.000 0.899 208 S CB 0.696 63.905 63.200 0.015 0.000 1.100 208 S HN 0.496 nan 8.310 nan 0.000 0.482 209 L N 1.546 122.853 121.223 0.139 0.000 2.710 209 L HA 0.850 5.190 4.340 0.001 0.000 0.260 209 L C -1.723 175.283 176.870 0.227 0.000 0.993 209 L CA -0.144 54.802 54.840 0.176 0.000 0.877 209 L CB 1.733 43.913 42.059 0.201 0.000 1.461 209 L HN 0.637 nan 8.230 nan 0.000 0.413 210 S N 1.139 116.949 115.700 0.183 0.000 2.549 210 S HA 0.802 5.273 4.470 0.001 0.000 0.280 210 S C -2.985 171.695 174.600 0.133 0.000 1.109 210 S CA -1.115 57.173 58.200 0.147 0.000 0.905 210 S CB 1.454 64.691 63.200 0.062 0.000 1.081 210 S HN 0.732 nan 8.310 nan 0.000 0.477 211 P HA 0.613 nan 4.420 nan 0.000 0.276 211 P C -0.435 176.906 177.300 0.068 0.000 1.253 211 P CA 0.106 63.256 63.100 0.082 0.000 0.766 211 P CB 0.392 32.020 31.700 -0.120 0.000 0.845 212 A N 0.000 122.882 122.820 0.104 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.082 52.037 0.076 0.000 0.836 212 A CB 0.000 19.029 19.000 0.048 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486