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 1ngq_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS R 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 0.000 175.909 176.000 -0.151 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 1 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 2 A N -0.213 122.488 122.820 -0.198 0.000 2.549 2 A HA 0.860 5.182 4.320 0.003 0.000 0.297 2 A C -1.284 176.219 177.584 -0.134 0.000 1.061 2 A CA -0.352 51.495 52.037 -0.317 0.000 0.690 2 A CB 2.453 20.942 19.000 -0.853 0.000 1.287 2 A HN 0.657 nan 8.150 nan 0.000 0.402 3 V N 2.383 122.255 119.914 -0.071 0.000 2.376 3 V HA 0.378 4.500 4.120 0.003 0.000 0.287 3 V C -0.280 175.844 176.094 0.051 0.000 1.015 3 V CA -0.539 61.767 62.300 0.009 0.000 0.834 3 V CB 1.466 33.294 31.823 0.008 0.000 1.001 3 V HN 0.712 nan 8.190 nan 0.000 0.428 4 V N 4.401 124.367 119.914 0.087 0.000 2.498 4 V HA 0.410 4.532 4.120 0.003 0.000 0.279 4 V C 0.535 176.683 176.094 0.091 0.000 1.048 4 V CA 0.079 62.436 62.300 0.095 0.000 0.967 4 V CB 1.537 33.417 31.823 0.096 0.000 0.988 4 V HN 0.906 nan 8.190 nan 0.000 0.473 5 T N 5.630 120.234 114.554 0.082 0.000 2.829 5 T HA 0.585 4.936 4.350 0.003 0.000 0.280 5 T C -0.538 174.220 174.700 0.096 0.000 0.999 5 T CA -0.496 61.655 62.100 0.085 0.000 0.983 5 T CB 1.549 70.458 68.868 0.067 0.000 0.968 5 T HN 0.739 nan 8.240 nan 0.000 0.446 6 Q N 1.262 121.125 119.800 0.106 0.000 2.451 6 Q HA 0.429 4.771 4.340 0.003 0.000 0.281 6 Q C -0.916 175.144 176.000 0.101 0.000 1.099 6 Q CA -1.116 54.764 55.803 0.128 0.000 0.806 6 Q CB 2.076 30.907 28.738 0.155 0.000 1.419 6 Q HN 0.524 nan 8.270 nan 0.000 0.427 7 E N 0.222 120.484 120.200 0.103 0.000 2.437 7 E HA -0.038 4.314 4.350 0.003 0.000 0.263 7 E C 0.281 176.914 176.600 0.056 0.000 1.030 7 E CA 0.287 56.727 56.400 0.066 0.000 0.934 7 E CB 0.653 30.386 29.700 0.054 0.000 0.943 7 E HN 0.482 nan 8.360 nan 0.000 0.444 8 S N 0.902 116.623 115.700 0.034 0.000 2.362 8 S HA 0.186 4.658 4.470 0.003 0.000 0.221 8 S C 0.188 174.793 174.600 0.009 0.000 1.032 8 S CA 0.786 58.999 58.200 0.022 0.000 0.973 8 S CB 0.169 63.377 63.200 0.012 0.000 0.849 8 S HN 0.601 nan 8.310 nan 0.000 0.465 9 A N -0.017 122.803 122.820 -0.000 0.000 2.589 9 A HA 0.716 5.038 4.320 0.003 0.000 0.296 9 A C -1.810 175.764 177.584 -0.017 0.000 1.062 9 A CA -0.641 51.388 52.037 -0.013 0.000 0.686 9 A CB 1.016 19.993 19.000 -0.038 0.000 1.282 9 A HN 0.335 nan 8.150 nan 0.000 0.404 10 L N 0.901 122.114 121.223 -0.017 0.000 2.455 10 L HA 0.652 4.994 4.340 0.003 0.000 0.264 10 L C -0.598 176.250 176.870 -0.037 0.000 0.968 10 L CA -0.473 54.350 54.840 -0.027 0.000 0.827 10 L CB 2.888 44.934 42.059 -0.023 0.000 1.317 10 L HN 0.735 nan 8.230 nan 0.000 0.407 11 T N 0.694 115.217 114.554 -0.051 0.000 2.807 11 T HA 0.600 4.952 4.350 0.003 0.000 0.279 11 T C -0.431 174.244 174.700 -0.042 0.000 0.993 11 T CA -0.314 61.751 62.100 -0.059 0.000 0.970 11 T CB 2.022 70.840 68.868 -0.084 0.000 0.950 11 T HN 0.606 nan 8.240 nan 0.000 0.441 12 T N 1.208 115.745 114.554 -0.029 0.000 2.778 12 T HA 0.687 5.039 4.350 0.003 0.000 0.293 12 T C -1.020 173.678 174.700 -0.003 0.000 1.144 12 T CA -0.468 61.617 62.100 -0.024 0.000 1.010 12 T CB 1.545 70.389 68.868 -0.040 0.000 1.325 12 T HN 0.478 nan 8.240 nan 0.000 0.515 13 S N 1.935 117.633 115.700 -0.004 0.000 2.568 13 S HA 0.666 5.138 4.470 0.003 0.000 0.302 13 S C -2.713 171.888 174.600 0.001 0.000 1.082 13 S CA -1.065 57.142 58.200 0.012 0.000 1.009 13 S CB 1.636 64.841 63.200 0.009 0.000 1.069 13 S HN 0.529 nan 8.310 nan 0.000 0.500 14 P HA 0.182 nan 4.420 nan 0.000 0.265 14 P C 0.934 178.224 177.300 -0.016 0.000 1.187 14 P CA 1.176 64.275 63.100 -0.001 0.000 0.766 14 P CB 0.217 31.923 31.700 0.011 0.000 0.820 15 G N 0.814 109.595 108.800 -0.033 0.000 2.225 15 G HA2 -0.202 3.760 3.960 0.003 0.000 0.254 15 G HA3 -0.202 3.760 3.960 0.003 0.000 0.254 15 G C 0.248 175.120 174.900 -0.047 0.000 0.988 15 G CA -0.222 44.855 45.100 -0.038 0.000 0.625 15 G HN 0.534 nan 8.290 nan 0.000 0.527 16 E N 0.513 120.684 120.200 -0.050 0.000 2.312 16 E HA 0.496 4.848 4.350 0.003 0.000 0.259 16 E C -0.296 176.255 176.600 -0.081 0.000 1.122 16 E CA 0.009 56.376 56.400 -0.056 0.000 0.922 16 E CB 0.722 30.393 29.700 -0.048 0.000 1.109 16 E HN 0.125 nan 8.360 nan 0.000 0.442 17 T N 0.896 115.402 114.554 -0.079 0.000 2.758 17 T HA 0.363 4.715 4.350 0.003 0.000 0.285 17 T C -0.600 174.041 174.700 -0.099 0.000 0.981 17 T CA -0.424 61.617 62.100 -0.098 0.000 0.965 17 T CB 0.944 69.763 68.868 -0.082 0.000 0.927 17 T HN 0.149 nan 8.240 nan 0.000 0.448 18 V N 3.778 123.615 119.914 -0.128 0.000 2.735 18 V HA 0.711 4.833 4.120 0.003 0.000 0.310 18 V C -0.645 175.359 176.094 -0.150 0.000 1.061 18 V CA -0.353 61.873 62.300 -0.124 0.000 0.913 18 V CB 2.508 34.254 31.823 -0.128 0.000 1.005 18 V HN 0.931 nan 8.190 nan 0.000 0.428 19 T N 7.553 122.032 114.554 -0.124 0.000 2.792 19 T HA 0.617 4.969 4.350 0.003 0.000 0.280 19 T C -0.617 174.010 174.700 -0.121 0.000 0.990 19 T CA -0.298 61.721 62.100 -0.134 0.000 0.960 19 T CB 0.946 69.763 68.868 -0.085 0.000 0.939 19 T HN 0.562 nan 8.240 nan 0.000 0.439 20 L N 2.965 124.079 121.223 -0.182 0.000 2.331 20 L HA 0.812 5.154 4.340 0.003 0.000 0.275 20 L C 0.666 177.557 176.870 0.035 0.000 1.022 20 L CA -1.068 53.721 54.840 -0.086 0.000 0.812 20 L CB 1.618 43.609 42.059 -0.114 0.000 1.257 20 L HN 0.678 nan 8.230 nan 0.000 0.435 21 T N -1.831 112.842 114.554 0.197 0.000 2.930 21 T HA 0.533 4.885 4.350 0.003 0.000 0.290 21 T C -0.842 174.088 174.700 0.382 0.000 1.052 21 T CA -0.737 61.535 62.100 0.287 0.000 1.017 21 T CB 1.948 70.904 68.868 0.148 0.000 1.137 21 T HN 0.703 nan 8.240 nan 0.000 0.511 22 c N 2.619 121.411 118.600 0.320 0.000 2.478 22 c HA 0.699 5.271 4.570 0.003 0.000 0.334 22 c C -0.144 174.011 174.090 0.107 0.000 1.106 22 c CA -0.643 55.783 56.329 0.162 0.000 1.363 22 c CB -0.308 42.225 42.510 0.037 0.000 1.941 22 c HN 1.056 nan 8.230 nan 0.000 0.436 23 R N 3.756 124.310 120.500 0.090 0.000 2.460 23 R HA 0.600 4.941 4.340 0.003 0.000 0.303 23 R C -0.361 175.983 176.300 0.074 0.000 0.968 23 R CA 0.060 56.206 56.100 0.076 0.000 0.889 23 R CB 1.690 32.031 30.300 0.068 0.000 1.123 23 R HN 0.736 nan 8.270 nan 0.000 0.455 24 S N 1.328 117.076 115.700 0.080 0.000 2.489 24 S HA 0.070 4.542 4.470 0.003 0.000 0.291 24 S C 1.188 175.824 174.600 0.061 0.000 1.151 24 S CA -0.354 57.912 58.200 0.110 0.000 1.082 24 S CB 1.497 64.809 63.200 0.188 0.000 1.019 24 S HN 0.733 nan 8.310 nan 0.000 0.492 25 S N 3.014 118.731 115.700 0.028 0.000 2.453 25 S HA -0.103 4.368 4.470 0.003 0.000 0.231 25 S C 1.673 176.258 174.600 -0.024 0.000 1.005 25 S CA 1.413 59.611 58.200 -0.003 0.000 0.949 25 S CB -0.965 62.222 63.200 -0.020 0.000 0.774 25 S HN 0.931 nan 8.310 nan 0.000 0.510 26 T N -2.569 111.960 114.554 -0.042 0.000 3.035 26 T HA 0.550 4.902 4.350 0.003 0.000 0.259 26 T C 1.026 175.721 174.700 -0.008 0.000 1.078 26 T CA 0.526 62.593 62.100 -0.054 0.000 1.132 26 T CB -0.056 68.737 68.868 -0.125 0.000 0.900 26 T HN 0.840 nan 8.240 nan 0.000 0.480 27 G N 0.326 109.140 108.800 0.025 0.000 2.325 27 G HA2 0.520 4.482 3.960 0.003 0.000 0.295 27 G HA3 0.520 4.482 3.960 0.003 0.000 0.295 27 G C -1.151 173.773 174.900 0.040 0.000 1.274 27 G CA -0.552 44.565 45.100 0.027 0.000 0.857 27 G HN 0.519 nan 8.290 nan 0.000 0.499 28 A N -0.906 121.932 122.820 0.030 0.000 2.466 28 A HA 0.559 4.881 4.320 0.003 0.000 0.238 28 A C 0.559 178.161 177.584 0.030 0.000 1.074 28 A CA 0.070 52.124 52.037 0.028 0.000 0.774 28 A CB 0.435 19.445 19.000 0.017 0.000 1.015 28 A HN 1.480 nan 8.150 nan 0.000 0.498 29 V N 1.959 121.888 119.914 0.025 0.000 2.583 29 V HA 0.499 4.621 4.120 0.003 0.000 0.287 29 V C 0.879 176.961 176.094 -0.020 0.000 1.051 29 V CA 0.604 62.905 62.300 0.002 0.000 1.010 29 V CB 1.132 32.962 31.823 0.012 0.000 0.988 29 V HN 1.207 nan 8.190 nan 0.000 0.478 30 T N -0.348 114.170 114.554 -0.060 0.000 2.831 30 T HA 0.282 4.634 4.350 0.003 0.000 0.287 30 T C 1.074 175.689 174.700 -0.142 0.000 1.070 30 T CA 0.146 62.202 62.100 -0.075 0.000 1.010 30 T CB 1.397 70.227 68.868 -0.064 0.000 1.264 30 T HN 0.689 nan 8.240 nan 0.000 0.532 31 T N -1.291 113.169 114.554 -0.156 0.000 3.025 31 T HA -0.058 4.294 4.350 0.003 0.000 0.270 31 T C 1.659 176.027 174.700 -0.553 0.000 1.126 31 T CA 1.042 62.988 62.100 -0.256 0.000 1.105 31 T CB -0.859 67.912 68.868 -0.161 0.000 0.884 31 T HN 0.737 nan 8.240 nan 0.000 0.522 32 S N 0.496 115.935 115.700 -0.435 0.000 2.605 32 S HA 0.193 4.665 4.470 0.003 0.000 0.217 32 S C 1.147 175.517 174.600 -0.384 0.000 0.958 32 S CA -0.342 57.555 58.200 -0.505 0.000 0.919 32 S CB -0.452 62.656 63.200 -0.154 0.000 0.780 32 S HN 0.614 nan 8.310 nan 0.000 0.507 33 N N 0.201 118.670 118.700 -0.385 0.000 2.325 33 N HA 0.216 4.958 4.740 0.003 0.000 0.182 33 N C -0.913 174.535 175.510 -0.104 0.000 1.088 33 N CA -0.250 52.639 53.050 -0.268 0.000 0.879 33 N CB -0.297 37.998 38.487 -0.321 0.000 0.983 33 N HN 0.234 nan 8.380 nan 0.000 0.471 34 Y N 0.215 120.499 120.300 -0.025 0.000 3.001 34 Y HA -0.288 4.263 4.550 0.003 0.000 0.207 34 Y C 0.557 176.527 175.900 0.116 0.000 1.231 34 Y CA -0.324 57.805 58.100 0.049 0.000 1.024 34 Y CB -2.433 36.053 38.460 0.043 0.000 1.267 34 Y HN 0.069 nan 8.280 nan 0.000 0.501 35 A N 1.144 124.035 122.820 0.118 0.000 2.584 35 A HA 0.127 4.449 4.320 0.003 0.000 0.239 35 A C 0.677 178.323 177.584 0.103 0.000 1.043 35 A CA 0.342 52.411 52.037 0.055 0.000 0.756 35 A CB 0.118 19.138 19.000 0.033 0.000 0.963 35 A HN 0.614 nan 8.150 nan 0.000 0.511 36 N N 0.844 119.530 118.700 -0.023 0.000 2.272 36 N HA 0.529 5.270 4.740 0.003 0.000 0.305 36 N C -1.692 173.702 175.510 -0.194 0.000 1.103 36 N CA -0.181 52.861 53.050 -0.012 0.000 0.791 36 N CB 1.501 39.927 38.487 -0.101 0.000 1.356 36 N HN 0.721 nan 8.380 nan 0.000 0.486 37 W N 1.170 122.545 121.300 0.124 0.000 2.739 37 W HA 0.533 5.194 4.660 0.003 0.000 0.331 37 W C -0.653 175.978 176.519 0.187 0.000 1.049 37 W CA -0.558 56.896 57.345 0.181 0.000 1.234 37 W CB 1.493 31.049 29.460 0.160 0.000 1.404 37 W HN -0.029 nan 8.180 nan 0.000 0.477 38 V N 2.883 123.090 119.914 0.488 0.000 2.823 38 V HA 0.451 4.573 4.120 0.003 0.000 0.312 38 V C -0.584 175.746 176.094 0.394 0.000 1.072 38 V CA -1.107 61.432 62.300 0.399 0.000 0.937 38 V CB 1.923 33.991 31.823 0.409 0.000 1.013 38 V HN 0.511 nan 8.190 nan 0.000 0.430 39 Q N 2.629 122.544 119.800 0.192 0.000 2.337 39 Q HA 0.524 4.866 4.340 0.003 0.000 0.266 39 Q C -0.972 174.915 176.000 -0.189 0.000 1.023 39 Q CA -0.526 55.211 55.803 -0.110 0.000 0.829 39 Q CB 2.121 30.736 28.738 -0.205 0.000 1.306 39 Q HN 0.856 nan 8.270 nan 0.000 0.449 40 E N 4.078 124.078 120.200 -0.334 0.000 2.145 40 E HA 0.275 4.627 4.350 0.003 0.000 0.262 40 E C -1.046 175.340 176.600 -0.358 0.000 0.883 40 E CA -0.625 55.421 56.400 -0.591 0.000 0.748 40 E CB 0.948 30.301 29.700 -0.578 0.000 1.140 40 E HN 0.375 nan 8.360 nan 0.000 0.417 41 K N 3.835 124.062 120.400 -0.288 0.000 2.106 41 K HA 0.446 4.768 4.320 0.003 0.000 0.246 41 K C -2.359 174.165 176.600 -0.127 0.000 0.987 41 K CA -2.080 54.116 56.287 -0.152 0.000 0.904 41 K CB 1.152 33.593 32.500 -0.099 0.000 1.071 41 K HN 0.494 nan 8.250 nan 0.000 0.453 42 P HA 0.059 nan 4.420 nan 0.000 0.271 42 P C -0.600 176.641 177.300 -0.098 0.000 1.216 42 P CA 0.378 63.432 63.100 -0.077 0.000 0.776 42 P CB 0.446 32.119 31.700 -0.044 0.000 0.881 43 D N 0.635 120.938 120.400 -0.161 0.000 3.126 43 D HA -0.107 4.535 4.640 0.003 0.000 0.208 43 D C -0.311 175.938 176.300 -0.086 0.000 1.047 43 D CA 0.283 54.177 54.000 -0.176 0.000 0.895 43 D CB -2.081 38.674 40.800 -0.075 0.000 1.063 43 D HN 0.554 nan 8.370 nan 0.000 0.449 44 H N -1.528 117.538 119.070 -0.006 0.000 2.713 44 H HA -0.206 4.351 4.556 0.003 0.000 0.311 44 H C 0.073 175.437 175.328 0.060 0.000 1.175 44 H CA 0.631 56.713 56.048 0.057 0.000 1.143 44 H CB -1.231 28.599 29.762 0.114 0.000 1.434 44 H HN 0.262 nan 8.280 nan 0.000 0.418 45 L N 1.170 122.391 121.223 -0.003 0.000 2.270 45 L HA 0.347 4.689 4.340 0.003 0.000 0.286 45 L C -0.082 176.701 176.870 -0.144 0.000 1.059 45 L CA 0.017 54.845 54.840 -0.021 0.000 0.839 45 L CB -0.536 41.489 42.059 -0.057 0.000 1.221 45 L HN 0.083 nan 8.230 nan 0.000 0.431 46 F N 2.256 122.214 119.950 0.013 0.000 2.450 46 F HA 0.602 5.131 4.527 0.003 0.000 0.332 46 F C 0.589 176.385 175.800 -0.007 0.000 1.093 46 F CA -0.267 57.734 58.000 0.000 0.000 1.003 46 F CB 2.239 41.220 39.000 -0.032 0.000 1.151 46 F HN 0.314 nan 8.300 nan 0.000 0.474 47 T N 1.008 115.656 114.554 0.157 0.000 2.909 47 T HA 0.608 4.959 4.350 0.003 0.000 0.299 47 T C -0.278 174.479 174.700 0.095 0.000 1.073 47 T CA -0.999 61.152 62.100 0.085 0.000 0.999 47 T CB 1.796 70.674 68.868 0.016 0.000 1.098 47 T HN 0.803 nan 8.240 nan 0.000 0.477 48 G N 0.932 109.769 108.800 0.063 0.000 2.348 48 G HA2 0.544 4.506 3.960 0.003 0.000 0.312 48 G HA3 0.544 4.506 3.960 0.003 0.000 0.312 48 G C 0.035 174.954 174.900 0.033 0.000 1.126 48 G CA -0.433 44.708 45.100 0.068 0.000 0.865 48 G HN 0.495 nan 8.290 nan 0.000 0.474 49 L N 1.925 123.179 121.223 0.052 0.000 2.296 49 L HA 0.512 4.854 4.340 0.003 0.000 0.193 49 L C 0.754 177.659 176.870 0.059 0.000 1.123 49 L CA 0.818 55.647 54.840 -0.018 0.000 0.805 49 L CB -0.551 41.470 42.059 -0.063 0.000 1.004 49 L HN 0.428 nan 8.230 nan 0.000 0.478 50 I N -1.496 119.173 120.570 0.165 0.000 2.689 50 I HA 0.619 4.791 4.170 0.003 0.000 0.299 50 I C -0.124 176.116 176.117 0.204 0.000 1.059 50 I CA -0.258 61.163 61.300 0.202 0.000 1.055 50 I CB 1.994 40.166 38.000 0.286 0.000 1.243 50 I HN 0.107 nan 8.210 nan 0.000 0.425 51 G N 1.748 110.646 108.800 0.164 0.000 2.659 51 G HA2 0.519 4.480 3.960 0.003 0.000 0.296 51 G HA3 0.519 4.480 3.960 0.003 0.000 0.296 51 G C 0.031 175.039 174.900 0.180 0.000 1.369 51 G CA -0.362 44.824 45.100 0.143 0.000 0.937 51 G HN 1.060 nan 8.290 nan 0.000 0.485 52 G N 0.116 109.063 108.800 0.246 0.000 2.338 52 G HA2 0.042 4.004 3.960 0.003 0.000 0.296 52 G HA3 0.042 4.004 3.960 0.003 0.000 0.296 52 G C 1.103 176.127 174.900 0.206 0.000 1.040 52 G CA 1.301 46.595 45.100 0.324 0.000 1.004 52 G HN 2.074 nan 8.290 nan 0.000 0.509 53 T N -1.967 112.703 114.554 0.194 0.000 12.655 53 T HA -0.368 3.984 4.350 0.003 0.000 0.417 53 T C 1.356 176.172 174.700 0.194 0.000 1.457 53 T CA 2.464 64.670 62.100 0.176 0.000 2.398 53 T CB -1.388 67.536 68.868 0.093 0.000 2.819 53 T HN 1.826 nan 8.240 nan 0.000 0.750 54 N N 0.578 119.367 118.700 0.148 0.000 2.307 54 N HA 0.110 4.852 4.740 0.003 0.000 0.248 54 N C -1.002 174.573 175.510 0.107 0.000 1.322 54 N CA -0.544 52.580 53.050 0.122 0.000 0.861 54 N CB 0.600 39.140 38.487 0.088 0.000 1.303 54 N HN 0.305 nan 8.380 nan 0.000 0.498 55 N N 1.991 120.760 118.700 0.116 0.000 2.426 55 N HA 0.102 4.844 4.740 0.003 0.000 0.257 55 N C -0.813 174.752 175.510 0.090 0.000 1.002 55 N CA -0.272 52.832 53.050 0.091 0.000 0.942 55 N CB 2.108 40.646 38.487 0.084 0.000 1.112 55 N HN 0.324 nan 8.380 nan 0.000 0.499 56 R N 1.717 122.263 120.500 0.077 0.000 2.298 56 R HA 0.377 4.719 4.340 0.003 0.000 0.310 56 R C 0.116 176.447 176.300 0.052 0.000 1.068 56 R CA -0.457 55.686 56.100 0.071 0.000 0.957 56 R CB 0.450 30.796 30.300 0.076 0.000 1.003 56 R HN 0.596 nan 8.270 nan 0.000 0.454 57 A N 5.919 128.763 122.820 0.041 0.000 2.521 57 A HA 0.220 4.542 4.320 0.003 0.000 0.237 57 A C -2.124 175.476 177.584 0.026 0.000 1.087 57 A CA -0.915 51.138 52.037 0.027 0.000 0.777 57 A CB -0.268 18.742 19.000 0.017 0.000 1.035 57 A HN 0.630 nan 8.150 nan 0.000 0.510 58 P HA 0.443 nan 4.420 nan 0.000 0.285 58 P C 0.519 177.833 177.300 0.023 0.000 1.259 58 P CA 1.038 64.151 63.100 0.023 0.000 0.794 58 P CB 1.134 32.846 31.700 0.018 0.000 0.940 59 G N 1.198 110.016 108.800 0.030 0.000 2.136 59 G HA2 -0.164 3.798 3.960 0.003 0.000 0.242 59 G HA3 -0.164 3.798 3.960 0.003 0.000 0.242 59 G C -0.215 174.710 174.900 0.041 0.000 0.989 59 G CA -0.320 44.800 45.100 0.034 0.000 0.682 59 G HN 0.535 nan 8.290 nan 0.000 0.522 60 V N 1.798 121.739 119.914 0.046 0.000 2.398 60 V HA 0.492 4.613 4.120 0.003 0.000 0.286 60 V C -1.401 174.778 176.094 0.142 0.000 1.026 60 V CA -1.632 60.697 62.300 0.049 0.000 0.868 60 V CB 1.682 33.493 31.823 -0.020 0.000 0.982 60 V HN 0.153 nan 8.190 nan 0.000 0.443 61 P HA 0.064 nan 4.420 nan 0.000 0.267 61 P C 0.510 177.960 177.300 0.250 0.000 1.201 61 P CA 0.008 63.247 63.100 0.232 0.000 0.775 61 P CB 0.667 32.526 31.700 0.265 0.000 0.854 62 A N 3.394 126.292 122.820 0.130 0.000 2.172 62 A HA -0.165 4.157 4.320 0.003 0.000 0.216 62 A C 1.879 179.487 177.584 0.041 0.000 1.154 62 A CA 0.896 52.986 52.037 0.088 0.000 0.701 62 A CB -0.856 18.172 19.000 0.046 0.000 0.789 62 A HN 0.666 nan 8.150 nan 0.000 0.465 63 R N -1.501 118.981 120.500 -0.029 0.000 2.285 63 R HA 0.001 4.343 4.340 0.003 0.000 0.213 63 R C -0.684 175.448 176.300 -0.279 0.000 1.068 63 R CA 0.480 56.461 56.100 -0.199 0.000 1.004 63 R CB -0.459 29.656 30.300 -0.310 0.000 0.873 63 R HN 0.357 nan 8.270 nan 0.000 0.467 64 F N 1.852 121.777 119.950 -0.041 0.000 2.415 64 F HA 0.341 4.869 4.527 0.003 0.000 0.348 64 F C 0.283 176.048 175.800 -0.058 0.000 1.119 64 F CA -0.583 57.377 58.000 -0.066 0.000 1.069 64 F CB 1.822 40.802 39.000 -0.034 0.000 1.124 64 F HN 0.050 nan 8.300 nan 0.000 0.472 65 S N 1.678 117.427 115.700 0.082 0.000 2.564 65 S HA 0.923 5.394 4.470 0.003 0.000 0.274 65 S C -0.698 173.888 174.600 -0.024 0.000 1.124 65 S CA -0.747 57.474 58.200 0.035 0.000 0.869 65 S CB 1.756 64.964 63.200 0.014 0.000 1.105 65 S HN 0.893 nan 8.310 nan 0.000 0.472 66 G N 0.391 109.200 108.800 0.015 0.000 2.511 66 G HA2 0.836 4.798 3.960 0.003 0.000 0.318 66 G HA3 0.836 4.798 3.960 0.003 0.000 0.318 66 G C -0.565 174.374 174.900 0.066 0.000 1.210 66 G CA -0.364 44.751 45.100 0.026 0.000 0.969 66 G HN 1.898 nan 8.290 nan 0.000 0.484 67 S N -1.104 114.655 115.700 0.099 0.000 2.669 67 S HA 0.554 5.026 4.470 0.003 0.000 0.266 67 S C -1.671 172.992 174.600 0.105 0.000 1.149 67 S CA -0.905 57.344 58.200 0.082 0.000 0.842 67 S CB 0.716 63.941 63.200 0.041 0.000 1.160 67 S HN 0.657 nan 8.310 nan 0.000 0.487 68 L N 1.127 122.393 121.223 0.072 0.000 2.333 68 L HA 0.638 4.979 4.340 0.003 0.000 0.280 68 L C -1.065 175.835 176.870 0.050 0.000 1.004 68 L CA -0.719 54.162 54.840 0.069 0.000 0.820 68 L CB 1.475 43.561 42.059 0.045 0.000 1.247 68 L HN 0.623 nan 8.230 nan 0.000 0.416 69 I N 2.985 123.587 120.570 0.054 0.000 2.411 69 I HA 0.462 4.634 4.170 0.003 0.000 0.284 69 I C 0.815 176.953 176.117 0.036 0.000 1.012 69 I CA -0.118 61.204 61.300 0.037 0.000 1.119 69 I CB 1.532 39.552 38.000 0.033 0.000 1.261 69 I HN 0.879 nan 8.210 nan 0.000 0.448 70 G N 6.291 115.107 108.800 0.026 0.000 2.531 70 G HA2 -0.330 3.632 3.960 0.003 0.000 0.274 70 G HA3 -0.330 3.632 3.960 0.003 0.000 0.274 70 G C 0.026 174.942 174.900 0.027 0.000 1.159 70 G CA 0.618 45.733 45.100 0.024 0.000 0.969 70 G HN 0.831 nan 8.290 nan 0.000 0.554 71 D N 1.004 121.422 120.400 0.030 0.000 2.525 71 D HA 0.410 5.052 4.640 0.003 0.000 0.229 71 D C 0.647 176.973 176.300 0.043 0.000 1.202 71 D CA 0.501 54.520 54.000 0.031 0.000 0.828 71 D CB 0.106 40.921 40.800 0.026 0.000 1.008 71 D HN 0.855 nan 8.370 nan 0.000 0.493 72 K N -1.073 119.360 120.400 0.056 0.000 2.480 72 K HA 0.774 5.095 4.320 0.003 0.000 0.258 72 K C -1.145 175.521 176.600 0.111 0.000 0.990 72 K CA -1.378 54.957 56.287 0.080 0.000 0.857 72 K CB 1.687 34.240 32.500 0.087 0.000 1.384 72 K HN -0.081 nan 8.250 nan 0.000 0.446 73 A N 0.649 123.561 122.820 0.153 0.000 2.327 73 A HA 0.690 5.012 4.320 0.003 0.000 0.283 73 A C -0.611 177.204 177.584 0.385 0.000 1.127 73 A CA -0.320 51.866 52.037 0.248 0.000 0.810 73 A CB 0.588 19.726 19.000 0.231 0.000 1.066 73 A HN 0.860 nan 8.150 nan 0.000 0.492 74 A N 1.718 124.737 122.820 0.332 0.000 2.454 74 A HA 0.726 5.048 4.320 0.003 0.000 0.302 74 A C -1.033 176.476 177.584 -0.124 0.000 1.079 74 A CA -0.487 51.649 52.037 0.164 0.000 0.731 74 A CB 1.272 20.305 19.000 0.056 0.000 1.299 74 A HN 1.058 nan 8.150 nan 0.000 0.413 75 L N 1.745 122.630 121.223 -0.565 0.000 2.325 75 L HA 0.601 4.943 4.340 0.003 0.000 0.281 75 L C -0.915 175.696 176.870 -0.433 0.000 1.004 75 L CA -0.142 54.200 54.840 -0.830 0.000 0.823 75 L CB 1.848 42.998 42.059 -1.515 0.000 1.236 75 L HN 0.800 nan 8.230 nan 0.000 0.415 76 T N 5.753 120.147 114.554 -0.267 0.000 2.797 76 T HA 0.532 4.884 4.350 0.003 0.000 0.279 76 T C -0.126 174.439 174.700 -0.225 0.000 0.991 76 T CA -0.236 61.738 62.100 -0.210 0.000 0.979 76 T CB 1.490 70.275 68.868 -0.139 0.000 0.943 76 T HN 0.377 nan 8.240 nan 0.000 0.444 77 I N 3.130 123.531 120.570 -0.281 0.000 2.330 77 I HA 0.234 4.406 4.170 0.003 0.000 0.286 77 I C 0.309 176.253 176.117 -0.288 0.000 1.025 77 I CA -0.414 60.642 61.300 -0.406 0.000 1.197 77 I CB 1.126 38.833 38.000 -0.489 0.000 1.358 77 I HN 0.527 nan 8.210 nan 0.000 0.467 78 T N 4.951 119.349 114.554 -0.260 0.000 2.891 78 T HA 0.481 4.832 4.350 0.003 0.000 0.315 78 T C 0.641 175.242 174.700 -0.164 0.000 1.054 78 T CA -0.439 61.557 62.100 -0.172 0.000 0.958 78 T CB 0.602 69.398 68.868 -0.121 0.000 1.008 78 T HN 0.992 nan 8.240 nan 0.000 0.521 79 G N 2.345 111.057 108.800 -0.146 0.000 2.580 79 G HA2 0.124 4.086 3.960 0.003 0.000 0.204 79 G HA3 0.124 4.086 3.960 0.003 0.000 0.204 79 G C 0.170 174.985 174.900 -0.142 0.000 1.107 79 G CA -0.604 44.426 45.100 -0.116 0.000 0.881 79 G HN 1.058 nan 8.290 nan 0.000 0.497 80 A N -0.487 122.244 122.820 -0.149 0.000 2.555 80 A HA 0.555 4.877 4.320 0.003 0.000 0.233 80 A C 0.583 178.114 177.584 -0.088 0.000 1.060 80 A CA 1.135 53.079 52.037 -0.154 0.000 0.759 80 A CB 0.509 19.432 19.000 -0.128 0.000 0.995 80 A HN 0.974 nan 8.150 nan 0.000 0.506 81 Q N -0.433 119.330 119.800 -0.063 0.000 2.399 81 Q HA 0.480 4.821 4.340 0.003 0.000 0.276 81 Q C 1.039 177.060 176.000 0.036 0.000 1.098 81 Q CA 0.020 55.817 55.803 -0.010 0.000 0.827 81 Q CB 1.801 30.538 28.738 -0.003 0.000 1.386 81 Q HN 0.752 nan 8.270 nan 0.000 0.443 82 T N 0.316 114.898 114.554 0.046 0.000 2.803 82 T HA -0.175 4.177 4.350 0.003 0.000 0.269 82 T C 1.034 175.788 174.700 0.089 0.000 1.052 82 T CA 1.700 63.842 62.100 0.070 0.000 1.136 82 T CB 0.044 68.942 68.868 0.049 0.000 0.864 82 T HN 0.600 nan 8.240 nan 0.000 0.467 83 E N 0.367 120.617 120.200 0.083 0.000 2.347 83 E HA -0.125 4.227 4.350 0.003 0.000 0.196 83 E C 0.758 177.450 176.600 0.154 0.000 1.008 83 E CA 0.763 57.223 56.400 0.100 0.000 0.852 83 E CB 0.046 29.800 29.700 0.090 0.000 0.783 83 E HN 0.415 nan 8.360 nan 0.000 0.505 84 D N 1.192 121.702 120.400 0.183 0.000 2.349 84 D HA -0.067 4.574 4.640 0.003 0.000 0.224 84 D C 0.112 176.606 176.300 0.323 0.000 1.029 84 D CA 0.297 54.482 54.000 0.308 0.000 0.879 84 D CB -0.143 40.792 40.800 0.225 0.000 0.906 84 D HN 0.323 nan 8.370 nan 0.000 0.528 85 E N 0.894 121.223 120.200 0.216 0.000 2.166 85 E HA 0.356 4.708 4.350 0.003 0.000 0.279 85 E C -0.540 176.156 176.600 0.159 0.000 1.095 85 E CA -0.330 56.194 56.400 0.208 0.000 0.888 85 E CB 0.337 30.157 29.700 0.200 0.000 1.041 85 E HN 0.096 nan 8.360 nan 0.000 0.414 86 A N 4.417 127.319 122.820 0.136 0.000 2.457 86 A HA 0.432 4.754 4.320 0.003 0.000 0.305 86 A C -1.404 176.085 177.584 -0.158 0.000 1.110 86 A CA -0.867 51.126 52.037 -0.073 0.000 0.616 86 A CB 0.674 19.497 19.000 -0.295 0.000 1.371 86 A HN 0.548 nan 8.150 nan 0.000 0.525 87 I N 0.791 121.179 120.570 -0.302 0.000 2.336 87 I HA 0.425 4.597 4.170 0.003 0.000 0.292 87 I C -1.409 174.416 176.117 -0.487 0.000 0.991 87 I CA -0.293 60.828 61.300 -0.299 0.000 1.227 87 I CB 1.047 38.899 38.000 -0.247 0.000 1.366 87 I HN 0.541 nan 8.210 nan 0.000 0.466 88 Y N 5.759 126.003 120.300 -0.094 0.000 2.331 88 Y HA 0.498 5.049 4.550 0.003 0.000 0.338 88 Y C -0.441 175.494 175.900 0.058 0.000 0.992 88 Y CA -0.497 57.673 58.100 0.118 0.000 1.121 88 Y CB 1.217 39.816 38.460 0.232 0.000 1.184 88 Y HN 0.319 nan 8.280 nan 0.000 0.469 89 F N 2.513 122.715 119.950 0.420 0.000 2.480 89 F HA 0.603 5.131 4.527 0.003 0.000 0.329 89 F C 0.102 175.993 175.800 0.153 0.000 1.091 89 F CA -1.124 57.067 58.000 0.318 0.000 0.972 89 F CB 1.226 40.433 39.000 0.346 0.000 1.150 89 F HN 0.546 nan 8.300 nan 0.000 0.467 90 c N 1.165 119.792 118.600 0.045 0.000 2.470 90 c HA 1.001 5.573 4.570 0.003 0.000 0.341 90 c C -0.319 173.636 174.090 -0.225 0.000 1.190 90 c CA -0.784 55.213 56.329 -0.554 0.000 1.904 90 c CB 0.601 42.399 42.510 -1.186 0.000 2.354 90 c HN 1.065 nan 8.230 nan 0.000 0.509 91 A N 2.560 125.172 122.820 -0.346 0.000 2.414 91 A HA 0.856 5.178 4.320 0.003 0.000 0.306 91 A C -1.159 176.387 177.584 -0.062 0.000 1.054 91 A CA -0.559 51.268 52.037 -0.351 0.000 0.724 91 A CB 0.975 19.502 19.000 -0.789 0.000 1.267 91 A HN 1.016 nan 8.150 nan 0.000 0.418 92 L N 1.959 123.159 121.223 -0.037 0.000 2.386 92 L HA 0.474 4.816 4.340 0.003 0.000 0.271 92 L C -0.684 175.902 176.870 -0.473 0.000 0.993 92 L CA -0.506 54.204 54.840 -0.215 0.000 0.819 92 L CB 1.979 43.839 42.059 -0.332 0.000 1.294 92 L HN 0.890 nan 8.230 nan 0.000 0.414 93 W N 3.136 123.848 121.300 -0.981 0.000 2.365 93 W HA 0.331 4.993 4.660 0.003 0.000 0.316 93 W C -1.581 174.364 176.519 -0.957 0.000 1.164 93 W CA -0.377 56.223 57.345 -1.243 0.000 1.204 93 W CB 1.319 30.021 29.460 -1.263 0.000 1.213 93 W HN 0.425 nan 8.180 nan 0.000 0.539 94 Y N 4.727 124.352 120.300 -1.125 0.000 2.562 94 Y HA 0.074 4.626 4.550 0.003 0.000 0.363 94 Y C 1.130 176.485 175.900 -0.908 0.000 0.991 94 Y CA -0.345 57.288 58.100 -0.778 0.000 1.121 94 Y CB 0.313 38.513 38.460 -0.433 0.000 1.159 94 Y HN 0.622 nan 8.280 nan 0.000 0.651 95 S N -0.445 114.601 115.700 -1.089 0.000 2.314 95 S HA -0.404 4.068 4.470 0.003 0.000 0.232 95 S C 1.114 175.352 174.600 -0.603 0.000 1.223 95 S CA 2.433 60.282 58.200 -0.586 0.000 1.673 95 S CB -1.061 62.009 63.200 -0.217 0.000 2.201 95 S HN 0.842 nan 8.310 nan 0.000 0.619 96 N N 0.929 119.079 118.700 -0.916 0.000 1.941 96 N HA 0.197 4.939 4.740 0.003 0.000 0.229 96 N C -0.184 175.140 175.510 -0.311 0.000 1.397 96 N CA 0.257 53.043 53.050 -0.441 0.000 0.824 96 N CB 0.333 38.676 38.487 -0.240 0.000 1.083 96 N HN 0.914 nan 8.380 nan 0.000 0.488 97 H N -3.928 114.629 119.070 -0.856 0.000 2.990 97 H HA 0.576 5.134 4.556 0.003 0.000 0.343 97 H C -1.774 173.430 175.328 -0.208 0.000 1.270 97 H CA -1.479 54.458 56.048 -0.185 0.000 1.118 97 H CB 0.849 30.592 29.762 -0.033 0.000 1.861 97 H HN -0.045 nan 8.280 nan 0.000 0.544 98 W N 1.115 122.484 121.300 0.113 0.000 2.551 98 W HA 0.559 5.221 4.660 0.003 0.000 0.330 98 W C -1.087 175.343 176.519 -0.149 0.000 1.063 98 W CA -0.689 56.653 57.345 -0.005 0.000 1.222 98 W CB 2.143 31.594 29.460 -0.016 0.000 1.349 98 W HN 0.389 nan 8.180 nan 0.000 0.536 99 V N 3.762 123.694 119.914 0.030 0.000 2.531 99 V HA 0.419 4.541 4.120 0.003 0.000 0.301 99 V C -0.733 175.345 176.094 -0.025 0.000 1.034 99 V CA -1.129 61.201 62.300 0.051 0.000 0.865 99 V CB 1.026 32.886 31.823 0.063 0.000 0.995 99 V HN 0.274 nan 8.190 nan 0.000 0.424 100 F N 1.995 122.014 119.950 0.115 0.000 2.397 100 F HA 0.742 5.270 4.527 0.003 0.000 0.331 100 F C 1.127 177.001 175.800 0.125 0.000 1.090 100 F CA 0.116 58.176 58.000 0.100 0.000 1.065 100 F CB 1.649 40.667 39.000 0.030 0.000 1.184 100 F HN 0.617 nan 8.300 nan 0.000 0.499 101 G N 0.461 109.461 108.800 0.333 0.000 2.580 101 G HA2 0.391 4.353 3.960 0.003 0.000 0.278 101 G HA3 0.391 4.353 3.960 0.003 0.000 0.278 101 G C 0.928 176.054 174.900 0.377 0.000 1.212 101 G CA -0.295 44.964 45.100 0.265 0.000 0.939 101 G HN 0.896 nan 8.290 nan 0.000 0.513 102 G N -1.417 107.542 108.800 0.265 0.000 2.650 102 G HA2 0.454 4.416 3.960 0.003 0.000 0.214 102 G HA3 0.454 4.416 3.960 0.003 0.000 0.214 102 G C 1.012 176.037 174.900 0.209 0.000 1.136 102 G CA 0.981 46.235 45.100 0.257 0.000 0.789 102 G HN 1.985 nan 8.290 nan 0.000 0.536 103 G N -1.645 107.194 108.800 0.067 0.000 2.705 103 G HA2 0.057 4.018 3.960 0.003 0.000 0.686 103 G HA3 0.057 4.018 3.960 0.003 0.000 0.686 103 G C -0.495 174.319 174.900 -0.144 0.000 1.285 103 G CA -0.338 44.532 45.100 -0.384 0.000 0.800 103 G HN 0.537 nan 8.290 nan 0.000 0.611 104 T N 2.052 116.566 114.554 -0.067 0.000 2.772 104 T HA 0.501 4.853 4.350 0.003 0.000 0.288 104 T C 0.381 175.107 174.700 0.043 0.000 0.994 104 T CA -0.449 61.676 62.100 0.043 0.000 0.951 104 T CB 1.389 70.343 68.868 0.142 0.000 0.933 104 T HN 0.717 nan 8.240 nan 0.000 0.447 105 K N 3.757 124.164 120.400 0.012 0.000 2.349 105 K HA 0.372 4.693 4.320 0.003 0.000 0.289 105 K C -0.889 175.749 176.600 0.064 0.000 1.064 105 K CA -0.718 55.580 56.287 0.018 0.000 0.947 105 K CB -0.111 32.377 32.500 -0.020 0.000 1.007 105 K HN 0.427 nan 8.250 nan 0.000 0.478 106 L N 3.983 125.294 121.223 0.147 0.000 2.295 106 L HA 0.511 4.853 4.340 0.003 0.000 0.285 106 L C -0.855 176.081 176.870 0.109 0.000 1.035 106 L CA 0.234 55.157 54.840 0.138 0.000 0.806 106 L CB 1.873 44.074 42.059 0.235 0.000 1.214 106 L HN 0.655 nan 8.230 nan 0.000 0.426 107 T N 4.629 119.206 114.554 0.038 0.000 2.770 107 T HA 0.485 4.837 4.350 0.003 0.000 0.283 107 T C -0.670 174.057 174.700 0.045 0.000 0.988 107 T CA -0.326 61.787 62.100 0.022 0.000 0.957 107 T CB 1.254 70.044 68.868 -0.130 0.000 0.930 107 T HN 0.336 nan 8.240 nan 0.000 0.443 108 V N 5.402 125.382 119.914 0.110 0.000 2.277 108 V HA 0.210 4.332 4.120 0.003 0.000 0.269 108 V C 0.017 176.205 176.094 0.158 0.000 1.036 108 V CA -0.936 61.422 62.300 0.095 0.000 0.821 108 V CB 0.674 32.549 31.823 0.086 0.000 1.052 108 V HN 0.691 nan 8.190 nan 0.000 0.462 109 L N 4.663 125.973 121.223 0.145 0.000 2.841 109 L HA -0.001 4.341 4.340 0.003 0.000 0.282 109 L C 1.424 178.423 176.870 0.215 0.000 1.130 109 L CA 1.060 56.050 54.840 0.251 0.000 0.996 109 L CB -0.084 42.064 42.059 0.149 0.000 1.364 109 L HN 0.708 nan 8.230 nan 0.000 0.466 110 G N 3.904 112.847 108.800 0.238 0.000 3.159 110 G HA2 0.268 4.230 3.960 0.003 0.000 0.232 110 G HA3 0.268 4.230 3.960 0.003 0.000 0.232 110 G C 0.202 175.099 174.900 -0.005 0.000 1.116 110 G CA 0.326 45.472 45.100 0.077 0.000 0.767 110 G HN 0.668 nan 8.290 nan 0.000 0.547 111 Q N -1.136 118.676 119.800 0.020 0.000 2.776 111 Q HA 0.380 4.722 4.340 0.003 0.000 0.289 111 Q C -3.340 172.723 176.000 0.106 0.000 0.912 111 Q CA -1.678 54.111 55.803 -0.024 0.000 0.789 111 Q CB 0.669 29.299 28.738 -0.180 0.000 1.498 111 Q HN -0.094 nan 8.270 nan 0.000 0.408 112 P HA 0.089 nan 4.420 nan 0.000 0.269 112 P C -0.905 176.542 177.300 0.245 0.000 1.215 112 P CA -0.144 63.037 63.100 0.136 0.000 0.780 112 P CB 0.470 32.212 31.700 0.071 0.000 0.898 113 K N 0.544 121.087 120.400 0.238 0.000 2.336 113 K HA 0.341 4.663 4.320 0.003 0.000 0.262 113 K C 0.298 177.035 176.600 0.229 0.000 0.992 113 K CA 0.264 56.721 56.287 0.283 0.000 0.927 113 K CB 0.199 32.800 32.500 0.168 0.000 0.956 113 K HN 0.374 nan 8.250 nan 0.000 0.495 114 S N 0.709 116.565 115.700 0.261 0.000 2.575 114 S HA 0.263 4.735 4.470 0.003 0.000 0.278 114 S C -0.947 173.691 174.600 0.062 0.000 1.139 114 S CA -0.818 57.466 58.200 0.140 0.000 0.954 114 S CB 1.200 64.484 63.200 0.140 0.000 1.054 114 S HN 0.504 nan 8.310 nan 0.000 0.483 115 S N 5.262 120.964 115.700 0.003 0.000 2.603 115 S HA 0.479 4.950 4.470 0.003 0.000 0.268 115 S C -2.354 172.190 174.600 -0.093 0.000 1.317 115 S CA -0.821 57.327 58.200 -0.086 0.000 1.012 115 S CB 0.471 63.655 63.200 -0.026 0.000 0.926 115 S HN 0.749 nan 8.310 nan 0.000 0.539 116 P HA 0.225 nan 4.420 nan 0.000 0.274 116 P C -1.132 176.171 177.300 0.006 0.000 1.237 116 P CA -0.501 62.602 63.100 0.005 0.000 0.793 116 P CB 0.639 32.273 31.700 -0.110 0.000 0.977 117 S N 0.758 116.485 115.700 0.046 0.000 2.520 117 S HA 0.357 4.829 4.470 0.003 0.000 0.324 117 S C 0.013 174.620 174.600 0.011 0.000 1.069 117 S CA -0.586 57.624 58.200 0.017 0.000 1.121 117 S CB 0.419 63.633 63.200 0.023 0.000 0.971 117 S HN 0.196 nan 8.310 nan 0.000 0.463 118 V N 3.144 123.038 119.914 -0.032 0.000 2.483 118 V HA 0.707 4.828 4.120 0.003 0.000 0.295 118 V C 0.080 176.109 176.094 -0.109 0.000 1.035 118 V CA -0.570 61.689 62.300 -0.070 0.000 0.896 118 V CB 1.613 33.375 31.823 -0.102 0.000 0.986 118 V HN 0.804 nan 8.190 nan 0.000 0.447 119 T N 5.517 119.980 114.554 -0.151 0.000 2.971 119 T HA 0.514 4.866 4.350 0.003 0.000 0.304 119 T C -0.953 173.533 174.700 -0.358 0.000 1.038 119 T CA -0.374 61.546 62.100 -0.299 0.000 1.007 119 T CB 1.650 70.279 68.868 -0.398 0.000 1.055 119 T HN 0.529 nan 8.240 nan 0.000 0.451 120 L N 3.770 124.760 121.223 -0.390 0.000 2.333 120 L HA 0.692 5.033 4.340 0.003 0.000 0.280 120 L C -1.532 175.150 176.870 -0.312 0.000 1.004 120 L CA -0.834 53.879 54.840 -0.212 0.000 0.820 120 L CB 0.930 42.947 42.059 -0.069 0.000 1.247 120 L HN 0.626 nan 8.230 nan 0.000 0.416 121 F N 4.477 124.461 119.950 0.056 0.000 2.492 121 F HA 0.610 5.139 4.527 0.002 0.000 0.327 121 F C -2.029 173.772 175.800 0.001 0.000 1.079 121 F CA -2.244 55.771 58.000 0.025 0.000 0.967 121 F CB 1.226 40.228 39.000 0.004 0.000 1.169 121 F HN 0.362 nan 8.300 nan 0.000 0.472 122 P HA 0.323 nan 4.420 nan 0.000 0.281 122 P C -2.708 174.479 177.300 -0.188 0.000 1.264 122 P CA -1.799 61.262 63.100 -0.066 0.000 0.824 122 P CB 0.172 31.870 31.700 -0.003 0.000 1.092 123 P HA 0.055 nan 4.420 nan 0.000 0.268 123 P C 0.071 177.185 177.300 -0.309 0.000 1.204 123 P CA 0.153 62.980 63.100 -0.456 0.000 0.768 123 P CB 0.087 31.312 31.700 -0.792 0.000 0.842 124 S N 1.103 116.690 115.700 -0.189 0.000 2.608 124 S HA 0.107 4.579 4.470 0.003 0.000 0.261 124 S C 1.423 175.945 174.600 -0.130 0.000 1.314 124 S CA 0.221 58.348 58.200 -0.122 0.000 0.992 124 S CB 0.287 63.434 63.200 -0.088 0.000 0.935 124 S HN 0.483 nan 8.310 nan 0.000 0.564 125 S N 0.102 115.756 115.700 -0.076 0.000 2.414 125 S HA -0.072 4.400 4.470 0.003 0.000 0.227 125 S C 1.362 175.934 174.600 -0.046 0.000 1.022 125 S CA 0.532 58.700 58.200 -0.054 0.000 0.958 125 S CB -0.786 62.405 63.200 -0.015 0.000 0.797 125 S HN 0.825 nan 8.310 nan 0.000 0.493 126 E N 1.394 121.566 120.200 -0.045 0.000 2.204 126 E HA -0.124 4.228 4.350 0.003 0.000 0.194 126 E C 1.929 178.502 176.600 -0.046 0.000 0.989 126 E CA 0.997 57.374 56.400 -0.037 0.000 0.824 126 E CB -0.188 29.491 29.700 -0.035 0.000 0.756 126 E HN 0.697 nan 8.360 nan 0.000 0.477 127 E N 0.804 120.964 120.200 -0.067 0.000 2.230 127 E HA -0.016 4.336 4.350 0.003 0.000 0.192 127 E C 1.926 178.477 176.600 -0.083 0.000 0.987 127 E CA 0.061 56.414 56.400 -0.079 0.000 0.841 127 E CB 0.231 29.868 29.700 -0.105 0.000 0.783 127 E HN 0.241 nan 8.360 nan 0.000 0.481 128 L N 0.835 122.004 121.223 -0.090 0.000 2.552 128 L HA 0.006 4.348 4.340 0.003 0.000 0.227 128 L C 1.913 178.772 176.870 -0.018 0.000 1.146 128 L CA 0.411 55.211 54.840 -0.067 0.000 0.858 128 L CB 0.095 42.106 42.059 -0.079 0.000 0.969 128 L HN 0.035 nan 8.230 nan 0.000 0.451 129 E N -0.842 119.345 120.200 -0.022 0.000 2.479 129 E HA -0.020 4.332 4.350 0.003 0.000 0.193 129 E C 1.186 177.780 176.600 -0.010 0.000 1.049 129 E CA 0.357 56.752 56.400 -0.009 0.000 0.870 129 E CB 0.543 30.236 29.700 -0.011 0.000 0.944 129 E HN 0.225 nan 8.360 nan 0.000 0.492 130 T N -0.429 114.114 114.554 -0.017 0.000 3.054 130 T HA 0.036 4.388 4.350 0.003 0.000 0.255 130 T C 0.675 175.370 174.700 -0.009 0.000 1.035 130 T CA 0.878 62.968 62.100 -0.016 0.000 0.941 130 T CB 0.018 68.870 68.868 -0.026 0.000 1.026 130 T HN 0.462 nan 8.240 nan 0.000 0.533 131 N N 0.571 119.270 118.700 -0.002 0.000 2.869 131 N HA -0.177 4.565 4.740 0.003 0.000 0.249 131 N C -0.142 175.374 175.510 0.011 0.000 1.104 131 N CA 1.416 54.474 53.050 0.014 0.000 0.760 131 N CB -2.022 36.474 38.487 0.016 0.000 1.108 131 N HN 0.346 nan 8.380 nan 0.000 0.555 132 K N -0.901 119.492 120.400 -0.012 0.000 2.477 132 K HA 0.969 5.291 4.320 0.003 0.000 0.255 132 K C -1.117 175.435 176.600 -0.081 0.000 0.952 132 K CA 0.329 56.599 56.287 -0.028 0.000 0.826 132 K CB 2.226 34.703 32.500 -0.038 0.000 1.331 132 K HN 1.294 nan 8.250 nan 0.000 0.437 133 A N 1.411 124.173 122.820 -0.096 0.000 2.429 133 A HA 0.630 4.951 4.320 0.003 0.000 0.289 133 A C -1.392 176.087 177.584 -0.175 0.000 1.043 133 A CA -0.630 51.269 52.037 -0.229 0.000 0.722 133 A CB 1.261 20.081 19.000 -0.300 0.000 1.243 133 A HN 0.513 nan 8.150 nan 0.000 0.415 134 T N 4.043 118.479 114.554 -0.196 0.000 2.890 134 T HA 0.490 4.841 4.350 0.003 0.000 0.295 134 T C -0.441 174.198 174.700 -0.103 0.000 0.993 134 T CA -0.505 61.532 62.100 -0.104 0.000 0.979 134 T CB 0.804 69.660 68.868 -0.021 0.000 0.967 134 T HN 0.475 nan 8.240 nan 0.000 0.441 135 L N 3.564 124.725 121.223 -0.103 0.000 2.281 135 L HA 0.500 4.842 4.340 0.003 0.000 0.285 135 L C -0.083 176.895 176.870 0.180 0.000 1.074 135 L CA -0.719 54.130 54.840 0.015 0.000 0.817 135 L CB 0.754 42.837 42.059 0.039 0.000 1.168 135 L HN 0.402 nan 8.230 nan 0.000 0.434 136 V N 2.885 122.953 119.914 0.257 0.000 2.398 136 V HA 0.253 4.375 4.120 0.003 0.000 0.286 136 V C 0.079 176.355 176.094 0.303 0.000 1.026 136 V CA -0.522 61.900 62.300 0.204 0.000 0.868 136 V CB 2.098 34.004 31.823 0.137 0.000 0.982 136 V HN 0.920 nan 8.190 nan 0.000 0.443 137 c N 5.854 124.581 118.600 0.212 0.000 2.281 137 c HA 0.731 5.303 4.570 0.003 0.000 0.323 137 c C 0.698 174.797 174.090 0.014 0.000 1.270 137 c CA -0.298 56.072 56.329 0.068 0.000 1.559 137 c CB 0.037 42.478 42.510 -0.115 0.000 2.239 137 c HN 1.028 nan 8.230 nan 0.000 0.488 138 T N 4.125 118.710 114.554 0.051 0.000 2.829 138 T HA 0.758 5.110 4.350 0.003 0.000 0.282 138 T C -0.709 174.021 174.700 0.050 0.000 0.990 138 T CA -0.498 61.647 62.100 0.075 0.000 1.028 138 T CB 0.905 69.879 68.868 0.176 0.000 0.951 138 T HN 0.555 nan 8.240 nan 0.000 0.460 139 I N 3.151 123.781 120.570 0.099 0.000 2.468 139 I HA 0.474 4.646 4.170 0.003 0.000 0.285 139 I C 0.284 176.587 176.117 0.309 0.000 1.039 139 I CA -0.675 60.716 61.300 0.151 0.000 1.074 139 I CB 2.219 40.269 38.000 0.083 0.000 1.228 139 I HN 0.986 nan 8.210 nan 0.000 0.436 140 T N -0.287 114.410 114.554 0.238 0.000 2.887 140 T HA 0.415 4.767 4.350 0.003 0.000 0.292 140 T C -0.174 174.592 174.700 0.109 0.000 1.087 140 T CA -0.657 61.529 62.100 0.143 0.000 1.009 140 T CB 1.891 70.800 68.868 0.068 0.000 1.203 140 T HN 0.656 nan 8.240 nan 0.000 0.518 141 D N 0.463 120.838 120.400 -0.042 0.000 2.708 141 D HA -0.140 4.502 4.640 0.003 0.000 0.236 141 D C -0.411 175.895 176.300 0.010 0.000 1.146 141 D CA 0.889 54.859 54.000 -0.049 0.000 0.662 141 D CB -1.491 39.303 40.800 -0.010 0.000 1.059 141 D HN 0.622 nan 8.370 nan 0.000 0.428 142 F N -0.778 119.193 119.950 0.035 0.000 2.458 142 F HA 0.728 5.257 4.527 0.003 0.000 0.330 142 F C -0.560 175.373 175.800 0.222 0.000 1.082 142 F CA -1.351 56.608 58.000 -0.068 0.000 0.995 142 F CB 1.259 40.079 39.000 -0.300 0.000 1.170 142 F HN -0.097 nan 8.300 nan 0.000 0.478 143 Y N 2.216 122.677 120.300 0.269 0.000 2.436 143 Y HA 0.486 5.038 4.550 0.003 0.000 0.327 143 Y C -3.065 173.113 175.900 0.463 0.000 1.138 143 Y CA -2.799 55.505 58.100 0.341 0.000 1.042 143 Y CB 2.289 40.873 38.460 0.207 0.000 1.302 143 Y HN 0.444 nan 8.280 nan 0.000 0.439 144 P HA 0.121 nan 4.420 nan 0.000 0.269 144 P C 0.014 177.310 177.300 -0.007 0.000 1.217 144 P CA 0.515 63.346 63.100 -0.448 0.000 0.783 144 P CB 0.696 32.192 31.700 -0.340 0.000 0.898 145 G N 0.984 109.566 108.800 -0.364 0.000 3.401 145 G HA2 0.344 4.305 3.960 0.003 0.000 0.251 145 G HA3 0.344 4.305 3.960 0.003 0.000 0.251 145 G C -0.636 174.163 174.900 -0.168 0.000 0.960 145 G CA 0.052 44.757 45.100 -0.659 0.000 1.900 145 G HN 0.324 nan 8.290 nan 0.000 0.645 146 V N 0.420 120.379 119.914 0.075 0.000 2.668 146 V HA 0.620 4.742 4.120 0.003 0.000 0.304 146 V C -0.199 175.872 176.094 -0.039 0.000 1.071 146 V CA -0.760 61.540 62.300 0.001 0.000 0.894 146 V CB 1.838 33.619 31.823 -0.070 0.000 1.008 146 V HN 0.413 nan 8.190 nan 0.000 0.425 147 V N 1.353 121.199 119.914 -0.113 0.000 3.181 147 V HA 0.866 4.988 4.120 0.003 0.000 0.308 147 V C -0.523 175.505 176.094 -0.111 0.000 1.214 147 V CA -0.642 61.542 62.300 -0.194 0.000 1.053 147 V CB 2.396 33.963 31.823 -0.427 0.000 1.069 147 V HN 0.708 nan 8.190 nan 0.000 0.441 148 T N 1.545 116.033 114.554 -0.110 0.000 2.809 148 T HA 0.697 5.048 4.350 0.003 0.000 0.284 148 T C -0.699 173.947 174.700 -0.089 0.000 0.992 148 T CA -0.378 61.681 62.100 -0.068 0.000 0.957 148 T CB 1.418 70.255 68.868 -0.052 0.000 0.942 148 T HN 0.797 nan 8.240 nan 0.000 0.439 149 V N 3.733 123.609 119.914 -0.063 0.000 2.448 149 V HA 0.555 4.677 4.120 0.003 0.000 0.295 149 V C -0.744 175.316 176.094 -0.058 0.000 1.025 149 V CA -0.870 61.367 62.300 -0.105 0.000 0.859 149 V CB 1.795 33.565 31.823 -0.089 0.000 0.988 149 V HN 0.807 nan 8.190 nan 0.000 0.431 150 D N 2.960 123.289 120.400 -0.120 0.000 2.787 150 D HA 0.394 5.036 4.640 0.003 0.000 0.246 150 D C -1.069 175.179 176.300 -0.087 0.000 1.150 150 D CA -0.178 53.809 54.000 -0.022 0.000 0.864 150 D CB 2.138 42.936 40.800 -0.004 0.000 1.481 150 D HN 0.470 nan 8.370 nan 0.000 0.509 151 W N 1.425 122.737 121.300 0.021 0.000 2.438 151 W HA 0.412 5.073 4.660 0.002 0.000 0.324 151 W C 0.433 176.960 176.519 0.013 0.000 1.119 151 W CA -0.574 56.791 57.345 0.033 0.000 1.221 151 W CB 1.442 30.935 29.460 0.054 0.000 1.253 151 W HN -0.064 nan 8.180 nan 0.000 0.555 152 K N 2.750 123.326 120.400 0.292 0.000 2.690 152 K HA 0.331 4.653 4.320 0.003 0.000 0.243 152 K C -1.341 175.300 176.600 0.068 0.000 0.982 152 K CA -0.702 55.662 56.287 0.129 0.000 0.955 152 K CB 1.795 34.328 32.500 0.055 0.000 1.185 152 K HN 0.126 nan 8.250 nan 0.000 0.467 153 V N 3.218 123.109 119.914 -0.038 0.000 2.461 153 V HA 0.019 4.140 4.120 0.003 0.000 0.275 153 V C 0.655 176.593 176.094 -0.260 0.000 1.047 153 V CA 0.082 62.210 62.300 -0.286 0.000 0.955 153 V CB 0.983 32.515 31.823 -0.484 0.000 0.988 153 V HN 0.855 nan 8.190 nan 0.000 0.471 154 D N 4.352 124.577 120.400 -0.291 0.000 2.792 154 D HA -0.232 4.410 4.640 0.003 0.000 0.231 154 D C 1.283 177.528 176.300 -0.091 0.000 1.160 154 D CA 1.783 55.680 54.000 -0.171 0.000 0.697 154 D CB -0.983 39.740 40.800 -0.128 0.000 1.070 154 D HN 1.290 nan 8.370 nan 0.000 0.426 155 G N -2.127 106.630 108.800 -0.071 0.000 2.232 155 G HA2 -0.258 3.704 3.960 0.003 0.000 0.226 155 G HA3 -0.258 3.704 3.960 0.003 0.000 0.226 155 G C 0.471 175.354 174.900 -0.029 0.000 0.996 155 G CA 0.350 45.427 45.100 -0.038 0.000 0.626 155 G HN 0.478 nan 8.290 nan 0.000 0.509 156 T N 4.537 119.065 114.554 -0.043 0.000 2.758 156 T HA 0.562 4.914 4.350 0.003 0.000 0.285 156 T C -2.438 172.253 174.700 -0.016 0.000 0.981 156 T CA -0.898 61.184 62.100 -0.030 0.000 0.965 156 T CB 2.403 71.249 68.868 -0.036 0.000 0.927 156 T HN 0.132 nan 8.240 nan 0.000 0.448 157 P HA 0.012 nan 4.420 nan 0.000 0.255 157 P C 0.037 177.361 177.300 0.040 0.000 1.173 157 P CA 0.020 63.145 63.100 0.040 0.000 0.780 157 P CB 0.113 31.833 31.700 0.034 0.000 0.758 158 V N 3.885 123.843 119.914 0.073 0.000 3.185 158 V HA 0.145 4.267 4.120 0.003 0.000 0.305 158 V C 1.706 177.840 176.094 0.065 0.000 1.090 158 V CA 0.823 63.149 62.300 0.044 0.000 1.107 158 V CB 0.824 32.668 31.823 0.035 0.000 1.061 158 V HN 0.624 nan 8.190 nan 0.000 0.480 159 T N 0.737 115.316 114.554 0.041 0.000 3.147 159 T HA 0.176 4.528 4.350 0.003 0.000 0.275 159 T C -0.190 174.534 174.700 0.040 0.000 0.879 159 T CA 0.030 62.160 62.100 0.050 0.000 0.863 159 T CB 0.073 68.964 68.868 0.039 0.000 1.236 159 T HN 0.855 nan 8.240 nan 0.000 0.582 160 Q N -0.859 118.955 119.800 0.023 0.000 2.331 160 Q HA 0.703 5.045 4.340 0.003 0.000 0.272 160 Q C 0.560 176.556 176.000 -0.007 0.000 1.062 160 Q CA -0.183 55.629 55.803 0.015 0.000 0.806 160 Q CB 1.681 30.430 28.738 0.018 0.000 1.312 160 Q HN 0.109 nan 8.270 nan 0.000 0.431 161 G N 1.542 110.334 108.800 -0.013 0.000 2.307 161 G HA2 -0.197 3.765 3.960 0.003 0.000 0.210 161 G HA3 -0.197 3.765 3.960 0.003 0.000 0.210 161 G C 0.001 174.855 174.900 -0.076 0.000 1.005 161 G CA -0.015 45.058 45.100 -0.044 0.000 0.634 161 G HN 0.740 nan 8.290 nan 0.000 0.496 162 M N 0.497 120.057 119.600 -0.067 0.000 2.342 162 M HA 0.835 5.317 4.480 0.003 0.000 0.332 162 M C -0.370 175.975 176.300 0.075 0.000 1.166 162 M CA -0.099 55.176 55.300 -0.042 0.000 1.086 162 M CB 1.405 33.998 32.600 -0.012 0.000 1.541 162 M HN 0.012 nan 8.290 nan 0.000 0.462 163 E N 1.031 121.323 120.200 0.154 0.000 2.291 163 E HA 0.383 4.734 4.350 0.003 0.000 0.276 163 E C -1.472 175.297 176.600 0.280 0.000 0.896 163 E CA -0.537 55.978 56.400 0.191 0.000 0.774 163 E CB 2.767 32.563 29.700 0.160 0.000 1.227 163 E HN 0.715 nan 8.360 nan 0.000 0.413 164 T N 1.889 116.580 114.554 0.229 0.000 2.809 164 T HA 0.274 4.625 4.350 0.003 0.000 0.284 164 T C 0.331 175.148 174.700 0.194 0.000 0.992 164 T CA -0.607 61.624 62.100 0.219 0.000 0.957 164 T CB 1.309 70.284 68.868 0.179 0.000 0.942 164 T HN 0.576 nan 8.240 nan 0.000 0.439 165 T N 2.103 116.782 114.554 0.210 0.000 2.667 165 T HA 0.333 4.685 4.350 0.003 0.000 0.305 165 T C 0.222 175.025 174.700 0.171 0.000 1.022 165 T CA -0.541 61.673 62.100 0.191 0.000 0.995 165 T CB 0.426 69.416 68.868 0.203 0.000 1.026 165 T HN 0.326 nan 8.240 nan 0.000 0.527 166 Q N 1.361 121.260 119.800 0.165 0.000 2.235 166 Q HA 0.463 4.805 4.340 0.003 0.000 0.250 166 Q C -2.444 173.674 176.000 0.196 0.000 0.909 166 Q CA -2.091 53.812 55.803 0.165 0.000 0.910 166 Q CB 0.895 29.726 28.738 0.155 0.000 1.223 166 Q HN 0.508 nan 8.270 nan 0.000 0.432 167 P HA -0.017 nan 4.420 nan 0.000 0.262 167 P C -1.079 176.394 177.300 0.289 0.000 1.182 167 P CA 0.193 63.483 63.100 0.317 0.000 0.761 167 P CB 0.681 32.567 31.700 0.309 0.000 0.795 168 S N 2.726 118.568 115.700 0.237 0.000 2.482 168 S HA 0.330 4.801 4.470 0.003 0.000 0.303 168 S C -0.434 174.170 174.600 0.007 0.000 1.091 168 S CA -0.886 57.387 58.200 0.121 0.000 1.057 168 S CB 0.537 63.777 63.200 0.067 0.000 1.031 168 S HN 0.180 nan 8.310 nan 0.000 0.485 169 K N 3.503 123.814 120.400 -0.149 0.000 2.349 169 K HA 0.174 4.496 4.320 0.003 0.000 0.288 169 K C 0.364 176.780 176.600 -0.307 0.000 1.058 169 K CA -0.131 55.874 56.287 -0.470 0.000 0.953 169 K CB 0.581 32.823 32.500 -0.430 0.000 0.997 169 K HN 0.659 nan 8.250 nan 0.000 0.477 170 Q N 0.672 120.269 119.800 -0.339 0.000 2.308 170 Q HA 0.105 4.447 4.340 0.003 0.000 0.207 170 Q C 1.238 177.115 176.000 -0.206 0.000 1.035 170 Q CA -0.515 55.161 55.803 -0.211 0.000 1.008 170 Q CB 0.550 29.182 28.738 -0.176 0.000 1.168 170 Q HN 0.623 nan 8.270 nan 0.000 0.565 171 S N 1.105 116.718 115.700 -0.145 0.000 2.356 171 S HA -0.220 4.252 4.470 0.003 0.000 0.223 171 S C 1.407 175.925 174.600 -0.136 0.000 1.032 171 S CA 1.616 59.742 58.200 -0.123 0.000 1.005 171 S CB -0.661 62.486 63.200 -0.088 0.000 0.867 171 S HN 0.805 nan 8.310 nan 0.000 0.449 172 N N 2.051 120.667 118.700 -0.141 0.000 2.573 172 N HA -0.103 4.639 4.740 0.003 0.000 0.187 172 N C 0.219 175.608 175.510 -0.201 0.000 1.107 172 N CA 0.949 53.911 53.050 -0.146 0.000 0.918 172 N CB -1.195 37.218 38.487 -0.123 0.000 0.966 172 N HN 0.707 nan 8.380 nan 0.000 0.448 173 N N -1.865 116.686 118.700 -0.248 0.000 2.952 173 N HA -0.151 4.591 4.740 0.003 0.000 0.245 173 N C -0.960 174.302 175.510 -0.413 0.000 1.029 173 N CA 0.433 53.288 53.050 -0.325 0.000 0.870 173 N CB -0.662 37.667 38.487 -0.263 0.000 1.121 173 N HN 0.427 nan 8.380 nan 0.000 0.559 174 K N -0.461 119.726 120.400 -0.355 0.000 0.000 174 K HA 0.566 4.887 4.320 0.003 0.000 0.000 174 K C -0.684 175.688 176.600 -0.380 0.000 0.000 174 K CA -0.244 55.923 56.287 -0.199 0.000 0.000 174 K CB 0.605 33.017 32.500 -0.146 0.000 0.000 174 K HN -0.013 nan 8.250 nan 0.000 0.000 175 Y N -0.229 119.781 120.300 -0.483 0.000 2.662 175 Y HA 0.514 5.065 4.550 0.003 0.000 0.335 175 Y C -0.001 175.348 175.900 -0.919 0.000 1.066 175 Y CA -1.169 56.550 58.100 -0.637 0.000 1.116 175 Y CB 1.441 39.522 38.460 -0.631 0.000 1.308 175 Y HN 0.479 nan 8.280 nan 0.000 0.502 176 M N 0.683 120.091 119.600 -0.320 0.000 2.622 176 M HA 1.023 5.505 4.480 0.003 0.000 0.276 176 M C -1.671 174.785 176.300 0.260 0.000 1.265 176 M CA -0.922 54.370 55.300 -0.014 0.000 0.850 176 M CB 3.107 35.712 32.600 0.007 0.000 1.720 176 M HN 0.731 nan 8.290 nan 0.000 0.465 177 A N 0.719 123.740 122.820 0.334 0.000 2.583 177 A HA 0.807 5.129 4.320 0.003 0.000 0.292 177 A C -1.336 176.352 177.584 0.175 0.000 1.045 177 A CA -0.218 51.980 52.037 0.268 0.000 0.672 177 A CB 1.201 20.397 19.000 0.326 0.000 1.283 177 A HN 1.383 nan 8.150 nan 0.000 0.419 178 S N -0.132 115.636 115.700 0.113 0.000 2.569 178 S HA 0.891 5.363 4.470 0.003 0.000 0.280 178 S C -0.543 174.052 174.600 -0.008 0.000 1.111 178 S CA -0.250 57.946 58.200 -0.005 0.000 0.887 178 S CB 1.747 64.873 63.200 -0.122 0.000 1.095 178 S HN 1.972 nan 8.310 nan 0.000 0.476 179 S N 0.643 116.319 115.700 -0.041 0.000 2.526 179 S HA 0.751 5.223 4.470 0.003 0.000 0.293 179 S C -1.968 172.706 174.600 0.124 0.000 1.092 179 S CA -0.556 57.750 58.200 0.176 0.000 0.980 179 S CB 0.584 63.996 63.200 0.353 0.000 1.048 179 S HN 0.623 nan 8.310 nan 0.000 0.483 180 Y N 2.873 123.335 120.300 0.270 0.000 2.409 180 Y HA 0.598 5.150 4.550 0.003 0.000 0.343 180 Y C -0.186 175.615 175.900 -0.166 0.000 0.973 180 Y CA -0.907 57.251 58.100 0.096 0.000 1.064 180 Y CB 1.687 40.174 38.460 0.045 0.000 1.207 180 Y HN 0.497 nan 8.280 nan 0.000 0.452 181 L N 3.909 124.946 121.223 -0.309 0.000 2.377 181 L HA 0.501 4.843 4.340 0.003 0.000 0.270 181 L C -1.140 175.574 176.870 -0.261 0.000 0.991 181 L CA -0.308 54.175 54.840 -0.594 0.000 0.851 181 L CB 1.078 42.316 42.059 -1.368 0.000 1.218 181 L HN 0.714 nan 8.230 nan 0.000 0.420 182 T N 5.511 119.984 114.554 -0.134 0.000 2.749 182 T HA 0.538 4.890 4.350 0.003 0.000 0.287 182 T C 0.238 174.924 174.700 -0.025 0.000 0.970 182 T CA -0.253 61.807 62.100 -0.066 0.000 0.980 182 T CB 1.639 70.481 68.868 -0.043 0.000 0.924 182 T HN 0.410 nan 8.240 nan 0.000 0.456 183 L N 1.954 123.188 121.223 0.017 0.000 2.293 183 L HA 0.686 5.028 4.340 0.003 0.000 0.264 183 L C 0.729 177.649 176.870 0.083 0.000 1.029 183 L CA -1.137 53.765 54.840 0.104 0.000 0.897 183 L CB 1.599 43.798 42.059 0.234 0.000 1.497 183 L HN 0.645 nan 8.230 nan 0.000 0.495 184 T N -2.569 112.060 114.554 0.126 0.000 2.950 184 T HA 0.475 4.827 4.350 0.003 0.000 0.288 184 T C 0.848 175.631 174.700 0.139 0.000 1.035 184 T CA -0.151 62.005 62.100 0.093 0.000 1.028 184 T CB 1.694 70.607 68.868 0.075 0.000 1.109 184 T HN 0.607 nan 8.240 nan 0.000 0.514 185 A N 1.751 124.630 122.820 0.097 0.000 1.915 185 A HA -0.255 4.067 4.320 0.003 0.000 0.220 185 A C 2.414 180.130 177.584 0.220 0.000 1.198 185 A CA 2.184 54.300 52.037 0.131 0.000 0.647 185 A CB -0.914 18.135 19.000 0.082 0.000 0.825 185 A HN 0.950 nan 8.150 nan 0.000 0.456 186 R N -0.626 119.959 120.500 0.143 0.000 2.066 186 R HA 0.066 4.407 4.340 0.003 0.000 0.232 186 R C 2.358 178.714 176.300 0.093 0.000 1.131 186 R CA 1.394 57.555 56.100 0.101 0.000 0.955 186 R CB -0.911 29.420 30.300 0.052 0.000 0.851 186 R HN 0.376 nan 8.270 nan 0.000 0.432 187 A N 2.339 125.239 122.820 0.133 0.000 1.940 187 A HA -0.192 4.129 4.320 0.003 0.000 0.219 187 A C 1.957 179.687 177.584 0.242 0.000 1.176 187 A CA 1.281 53.406 52.037 0.146 0.000 0.631 187 A CB -1.276 17.879 19.000 0.259 0.000 0.814 187 A HN 0.711 nan 8.150 nan 0.000 0.446 188 W N 0.998 122.384 121.300 0.144 0.000 2.311 188 W HA -0.305 4.356 4.660 0.002 0.000 0.326 188 W C 1.850 178.477 176.519 0.181 0.000 1.239 188 W CA 2.401 59.847 57.345 0.169 0.000 1.258 188 W CB -0.399 29.086 29.460 0.042 0.000 1.165 188 W HN 0.503 nan 8.180 nan 0.000 0.466 189 E N 0.494 120.638 120.200 -0.093 0.000 2.333 189 E HA -0.195 4.157 4.350 0.003 0.000 0.198 189 E C 2.242 178.717 176.600 -0.209 0.000 1.007 189 E CA 1.226 57.494 56.400 -0.220 0.000 0.845 189 E CB -0.346 29.346 29.700 -0.013 0.000 0.766 189 E HN 0.217 nan 8.360 nan 0.000 0.507 190 R N -0.173 120.205 120.500 -0.203 0.000 2.072 190 R HA 0.001 4.343 4.340 0.003 0.000 0.221 190 R C 0.787 176.917 176.300 -0.284 0.000 1.166 190 R CA 0.986 56.915 56.100 -0.285 0.000 0.917 190 R CB -0.366 29.663 30.300 -0.452 0.000 0.815 190 R HN 0.376 nan 8.270 nan 0.000 0.444 191 H N -0.958 118.046 119.070 -0.110 0.000 2.822 191 H HA -0.028 4.529 4.556 0.003 0.000 0.373 191 H C 0.702 175.876 175.328 -0.257 0.000 1.223 191 H CA 0.640 56.567 56.048 -0.202 0.000 1.436 191 H CB 1.101 30.686 29.762 -0.295 0.000 1.439 191 H HN 0.255 nan 8.280 nan 0.000 0.618 192 S N -0.150 115.460 115.700 -0.151 0.000 2.593 192 S HA 0.017 4.489 4.470 0.003 0.000 0.235 192 S C 0.426 174.964 174.600 -0.103 0.000 1.059 192 S CA 0.158 58.283 58.200 -0.125 0.000 0.953 192 S CB 0.408 63.559 63.200 -0.083 0.000 0.897 192 S HN 0.630 nan 8.310 nan 0.000 0.507 193 S N 0.988 116.546 115.700 -0.235 0.000 2.596 193 S HA 0.707 5.179 4.470 0.003 0.000 0.318 193 S C -1.618 172.840 174.600 -0.237 0.000 1.097 193 S CA -0.494 57.644 58.200 -0.103 0.000 1.080 193 S CB 0.434 63.602 63.200 -0.054 0.000 0.991 193 S HN 0.332 nan 8.310 nan 0.000 0.471 194 Y N 2.260 122.636 120.300 0.127 0.000 2.446 194 Y HA 0.712 5.264 4.550 0.003 0.000 0.338 194 Y C 0.568 176.586 175.900 0.196 0.000 1.055 194 Y CA -0.609 57.624 58.100 0.222 0.000 1.101 194 Y CB 2.173 40.843 38.460 0.350 0.000 1.221 194 Y HN 0.768 nan 8.280 nan 0.000 0.460 195 S N 0.941 116.854 115.700 0.354 0.000 2.543 195 S HA 0.457 4.928 4.470 0.003 0.000 0.273 195 S C -1.622 172.931 174.600 -0.079 0.000 1.152 195 S CA -0.840 57.430 58.200 0.118 0.000 0.910 195 S CB 0.967 64.199 63.200 0.053 0.000 1.105 195 S HN 0.963 nan 8.310 nan 0.000 0.465 196 c N 3.472 121.856 118.600 -0.361 0.000 2.281 196 c HA 0.898 5.470 4.570 0.003 0.000 0.323 196 c C 0.277 174.103 174.090 -0.440 0.000 1.270 196 c CA 0.642 56.484 56.329 -0.813 0.000 1.559 196 c CB -0.222 41.612 42.510 -1.126 0.000 2.239 196 c HN 1.206 nan 8.230 nan 0.000 0.488 197 Q N 4.279 123.858 119.800 -0.369 0.000 2.307 197 Q HA 0.692 5.034 4.340 0.003 0.000 0.262 197 Q C -1.160 174.714 176.000 -0.210 0.000 0.961 197 Q CA -0.427 55.248 55.803 -0.214 0.000 0.882 197 Q CB 1.668 30.326 28.738 -0.132 0.000 1.264 197 Q HN 0.944 nan 8.270 nan 0.000 0.446 198 V N 2.409 122.221 119.914 -0.170 0.000 2.409 198 V HA 0.590 4.712 4.120 0.003 0.000 0.291 198 V C -0.008 176.026 176.094 -0.100 0.000 1.020 198 V CA -0.636 61.569 62.300 -0.158 0.000 0.848 198 V CB 1.920 33.634 31.823 -0.182 0.000 0.990 198 V HN 0.931 nan 8.190 nan 0.000 0.430 199 T N 5.116 119.616 114.554 -0.089 0.000 2.749 199 T HA 0.447 4.799 4.350 0.003 0.000 0.287 199 T C -0.636 174.052 174.700 -0.019 0.000 0.970 199 T CA -0.161 61.910 62.100 -0.048 0.000 0.980 199 T CB 0.088 68.922 68.868 -0.057 0.000 0.924 199 T HN 0.752 nan 8.240 nan 0.000 0.456 200 H N 2.515 121.539 119.070 -0.077 0.000 2.806 200 H HA 0.259 4.817 4.556 0.003 0.000 0.367 200 H C -0.243 175.093 175.328 0.014 0.000 1.136 200 H CA -0.553 55.450 56.048 -0.077 0.000 1.178 200 H CB 1.392 31.074 29.762 -0.134 0.000 1.718 200 H HN 0.565 nan 8.280 nan 0.000 0.540 201 E N 2.795 122.593 120.200 -0.670 0.000 1.666 201 E HA -0.229 4.123 4.350 0.003 0.000 0.166 201 E C 1.281 177.903 176.600 0.038 0.000 1.213 201 E CA 1.717 57.905 56.400 -0.353 0.000 0.524 201 E CB -1.418 28.064 29.700 -0.362 0.000 1.037 201 E HN 1.049 nan 8.360 nan 0.000 0.270 202 G N 0.747 109.549 108.800 0.003 0.000 2.322 202 G HA2 -0.409 3.553 3.960 0.003 0.000 0.264 202 G HA3 -0.409 3.553 3.960 0.003 0.000 0.264 202 G C 0.133 174.954 174.900 -0.132 0.000 0.992 202 G CA 0.835 45.915 45.100 -0.035 0.000 0.624 202 G HN 0.626 nan 8.290 nan 0.000 0.543 203 H N 0.419 119.479 119.070 -0.017 0.000 2.488 203 H HA 0.691 5.249 4.556 0.003 0.000 0.347 203 H C 0.399 175.722 175.328 -0.008 0.000 1.174 203 H CA 0.570 56.617 56.048 -0.001 0.000 1.307 203 H CB 1.260 31.035 29.762 0.021 0.000 1.517 203 H HN 0.151 nan 8.280 nan 0.000 0.554 204 T N 1.813 116.401 114.554 0.058 0.000 2.885 204 T HA 0.552 4.903 4.350 0.003 0.000 0.285 204 T C -0.806 173.901 174.700 0.011 0.000 1.019 204 T CA -0.824 61.281 62.100 0.009 0.000 1.010 204 T CB 1.089 69.939 68.868 -0.031 0.000 1.022 204 T HN 0.384 nan 8.240 nan 0.000 0.466 205 V N 1.630 121.531 119.914 -0.022 0.000 2.569 205 V HA 0.593 4.715 4.120 0.003 0.000 0.301 205 V C -0.487 175.560 176.094 -0.077 0.000 1.044 205 V CA -0.941 61.335 62.300 -0.040 0.000 0.874 205 V CB 1.636 33.436 31.823 -0.039 0.000 1.002 205 V HN 0.917 nan 8.190 nan 0.000 0.424 206 E N 3.542 123.701 120.200 -0.069 0.000 2.176 206 E HA 0.539 4.891 4.350 0.003 0.000 0.267 206 E C -1.102 175.450 176.600 -0.079 0.000 0.893 206 E CA -0.817 55.532 56.400 -0.085 0.000 0.761 206 E CB 1.327 30.991 29.700 -0.059 0.000 1.133 206 E HN 0.547 nan 8.360 nan 0.000 0.409 207 K N 2.572 122.908 120.400 -0.107 0.000 2.483 207 K HA 0.393 4.715 4.320 0.003 0.000 0.256 207 K C -1.304 175.262 176.600 -0.057 0.000 0.961 207 K CA -0.607 55.626 56.287 -0.090 0.000 0.873 207 K CB 1.932 34.357 32.500 -0.124 0.000 1.107 207 K HN 0.400 nan 8.250 nan 0.000 0.432 208 S N 2.690 118.385 115.700 -0.008 0.000 2.503 208 S HA 0.579 5.051 4.470 0.003 0.000 0.301 208 S C -0.323 174.326 174.600 0.082 0.000 1.087 208 S CA -0.882 57.351 58.200 0.055 0.000 1.042 208 S CB 1.613 64.845 63.200 0.054 0.000 1.043 208 S HN 0.585 nan 8.310 nan 0.000 0.489 209 L N 0.791 122.112 121.223 0.164 0.000 2.322 209 L HA 0.898 5.240 4.340 0.003 0.000 0.269 209 L C -0.916 176.087 176.870 0.221 0.000 1.012 209 L CA -0.332 54.622 54.840 0.190 0.000 0.815 209 L CB 2.038 44.239 42.059 0.235 0.000 1.295 209 L HN 0.554 nan 8.230 nan 0.000 0.438 210 S N 2.132 117.947 115.700 0.191 0.000 2.775 210 S HA 0.425 4.897 4.470 0.003 0.000 0.277 210 S C -0.505 174.190 174.600 0.158 0.000 1.156 210 S CA -0.687 57.608 58.200 0.158 0.000 1.081 210 S CB 1.398 64.655 63.200 0.095 0.000 1.054 210 S HN 0.757 nan 8.310 nan 0.000 0.482 211 R N 0.000 120.593 120.500 0.155 0.000 2.786 211 R HA 0.000 4.342 4.340 0.003 0.000 0.208 211 R CA 0.000 56.166 56.100 0.109 0.000 0.921 211 R CB 0.000 30.207 30.300 -0.156 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535