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 3nzx_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.751 174.700 0.085 0.000 1.109 -8 T CA 0.000 62.164 62.100 0.107 0.000 1.349 -8 T CB 0.000 68.920 68.868 0.087 0.000 0.612 -7 Q N 1.570 121.446 119.800 0.125 0.000 2.975 -7 Q HA 0.779 5.119 4.340 0.000 0.000 0.352 -7 Q C -1.720 174.091 176.000 -0.315 0.000 0.817 -7 Q CA -1.249 54.528 55.803 -0.044 0.000 0.830 -7 Q CB 1.795 30.521 28.738 -0.020 0.000 1.346 -7 Q HN 0.656 nan 8.270 nan 0.000 0.505 -6 Q N -0.468 119.031 119.800 -0.501 0.000 2.340 -6 Q HA 0.615 4.955 4.340 0.000 0.000 0.276 -6 Q C -2.861 172.700 176.000 -0.732 0.000 1.048 -6 Q CA -2.079 53.230 55.803 -0.824 0.000 0.832 -6 Q CB 2.601 31.070 28.738 -0.448 0.000 1.373 -6 Q HN 0.441 nan 8.270 nan 0.000 0.409 -5 P HA 0.150 nan 4.420 nan 0.000 0.276 -5 P C -0.556 176.560 177.300 -0.306 0.000 1.230 -5 P CA -0.249 62.533 63.100 -0.530 0.000 0.776 -5 P CB 1.210 32.587 31.700 -0.538 0.000 0.888 -4 I N 2.711 123.174 120.570 -0.178 0.000 3.744 -4 I HA 0.063 4.233 4.170 0.000 0.000 0.240 -4 I C 0.724 176.800 176.117 -0.068 0.000 1.096 -4 I CA 0.500 61.697 61.300 -0.172 0.000 1.558 -4 I CB -0.546 37.397 38.000 -0.094 0.000 1.531 -4 I HN 0.058 nan 8.210 nan 0.000 0.459 -3 V N 2.576 122.547 119.914 0.096 0.000 2.432 -3 V HA 0.460 4.580 4.120 0.000 0.000 0.275 -3 V C 0.024 176.209 176.094 0.151 0.000 1.043 -3 V CA -0.224 62.204 62.300 0.213 0.000 0.925 -3 V CB 0.499 32.531 31.823 0.348 0.000 0.985 -3 V HN 0.575 nan 8.190 nan 0.000 0.466 -2 T N 1.967 116.611 114.554 0.149 0.000 2.916 -2 T HA 0.859 5.209 4.350 0.000 0.000 0.292 -2 T C -0.007 174.789 174.700 0.160 0.000 1.064 -2 T CA -0.334 61.851 62.100 0.142 0.000 1.011 -2 T CB 2.095 71.035 68.868 0.120 0.000 1.152 -2 T HN 0.832 nan 8.240 nan 0.000 0.510 2 S N 0.255 116.068 115.700 0.188 0.000 2.550 2 S HA 0.370 4.840 4.470 0.000 0.000 0.285 2 S C -0.395 174.284 174.600 0.132 0.000 1.326 2 S CA -0.221 58.080 58.200 0.169 0.000 1.037 2 S CB 0.305 63.607 63.200 0.169 0.000 0.838 2 S HN 0.626 nan 8.310 nan 0.000 0.519 3 V N 3.845 123.837 119.914 0.131 0.000 2.488 3 V HA 0.392 4.512 4.120 0.000 0.000 0.293 3 V C -0.036 176.122 176.094 0.107 0.000 1.027 3 V CA -0.602 61.767 62.300 0.115 0.000 0.862 3 V CB 0.927 32.825 31.823 0.126 0.000 1.008 3 V HN 0.790 nan 8.190 nan 0.000 0.428 4 I N 2.898 123.512 120.570 0.072 0.000 2.607 4 I HA 1.027 5.197 4.170 0.000 0.000 0.305 4 I C -0.037 176.114 176.117 0.057 0.000 0.995 4 I CA -0.249 61.085 61.300 0.058 0.000 1.148 4 I CB 2.273 40.287 38.000 0.024 0.000 1.323 4 I HN 0.663 nan 8.210 nan 0.000 0.461 5 S N 5.615 121.349 115.700 0.057 0.000 2.587 5 S HA 0.809 5.279 4.470 0.000 0.000 0.269 5 S C -0.778 173.851 174.600 0.047 0.000 1.154 5 S CA -0.873 57.362 58.200 0.058 0.000 0.824 5 S CB 1.972 65.215 63.200 0.071 0.000 1.118 5 S HN 1.133 nan 8.310 nan 0.000 0.462 6 M N -0.171 119.462 119.600 0.055 0.000 2.732 6 M HA 0.632 5.112 4.480 0.000 0.000 0.272 6 M C -2.428 173.909 176.300 0.062 0.000 1.203 6 M CA -0.867 54.462 55.300 0.047 0.000 0.841 6 M CB 2.003 34.636 32.600 0.054 0.000 1.685 6 M HN 0.807 nan 8.290 nan 0.000 0.492 7 K N 0.940 121.357 120.400 0.028 0.000 2.270 7 K HA 0.698 5.018 4.320 0.000 0.000 0.255 7 K C -1.627 174.987 176.600 0.023 0.000 0.936 7 K CA -0.686 55.583 56.287 -0.029 0.000 0.809 7 K CB 1.572 34.013 32.500 -0.097 0.000 1.131 7 K HN 0.727 nan 8.250 nan 0.000 0.427 8 Y N -1.399 118.898 120.300 -0.004 0.000 2.782 8 Y HA 0.346 4.896 4.550 -0.000 0.000 0.329 8 Y C -0.573 175.325 175.900 -0.003 0.000 1.192 8 Y CA -1.597 56.501 58.100 -0.004 0.000 1.216 8 Y CB -0.329 38.131 38.460 -0.001 0.000 1.447 8 Y HN 0.692 nan 8.280 nan 0.000 0.616 9 D N 1.000 121.520 120.400 0.199 0.000 2.383 9 D HA -0.063 4.577 4.640 0.000 0.000 0.275 9 D C 0.781 177.061 176.300 -0.033 0.000 1.344 9 D CA 0.359 54.403 54.000 0.074 0.000 0.984 9 D CB -0.367 40.507 40.800 0.123 0.000 1.104 9 D HN 0.753 nan 8.370 nan 0.000 0.524 10 N N 1.705 120.388 118.700 -0.029 0.000 1.980 10 N HA -0.299 4.441 4.740 0.000 0.000 0.218 10 N C 0.510 176.010 175.510 -0.016 0.000 1.120 10 N CA 2.041 55.082 53.050 -0.016 0.000 0.926 10 N CB -0.864 37.617 38.487 -0.009 0.000 1.266 10 N HN 0.595 nan 8.380 nan 0.000 0.651 11 G N -1.561 106.585 108.800 -1.091 0.000 3.247 11 G HA2 0.686 4.646 3.960 0.000 0.000 0.199 11 G HA3 0.686 4.646 3.960 0.000 0.000 0.199 11 G C -0.915 173.452 174.900 -0.888 0.000 1.172 11 G CA -0.052 44.581 45.100 -0.778 0.000 0.844 11 G HN 0.830 nan 8.290 nan 0.000 0.619 12 V N -2.163 117.548 119.914 -0.338 0.000 3.049 12 V HA 0.682 4.802 4.120 0.000 0.000 0.309 12 V C 0.021 176.219 176.094 0.174 0.000 1.148 12 V CA -0.785 61.477 62.300 -0.064 0.000 0.990 12 V CB 1.726 33.532 31.823 -0.029 0.000 1.039 12 V HN 0.713 nan 8.190 nan 0.000 0.430 13 I N 1.435 122.124 120.570 0.199 0.000 4.197 13 I HA 0.409 4.579 4.170 0.000 0.000 0.307 13 I C -0.251 175.923 176.117 0.094 0.000 1.236 13 I CA 0.485 61.880 61.300 0.160 0.000 1.321 13 I CB 1.024 39.115 38.000 0.151 0.000 1.309 13 I HN 0.441 nan 8.210 nan 0.000 0.450 14 I N 0.961 121.533 120.570 0.004 0.000 2.802 14 I HA 0.733 4.903 4.170 0.000 0.000 0.298 14 I C -0.459 175.674 176.117 0.026 0.000 1.176 14 I CA -0.749 60.557 61.300 0.010 0.000 1.025 14 I CB 1.625 39.614 38.000 -0.018 0.000 1.243 14 I HN 0.138 nan 8.210 nan 0.000 0.424 15 A N 3.130 125.980 122.820 0.049 0.000 2.621 15 A HA 0.670 4.990 4.320 0.000 0.000 0.413 15 A C -1.811 175.821 177.584 0.080 0.000 0.733 15 A CA -0.190 51.889 52.037 0.070 0.000 0.506 15 A CB -0.384 18.672 19.000 0.094 0.000 2.054 15 A HN 2.181 nan 8.150 nan 0.000 0.439 16 A N 0.694 123.591 122.820 0.129 0.000 2.547 16 A HA 0.640 4.960 4.320 0.000 0.000 0.298 16 A C -0.773 176.925 177.584 0.190 0.000 1.062 16 A CA 0.240 52.353 52.037 0.126 0.000 0.748 16 A CB 0.886 19.961 19.000 0.126 0.000 1.288 16 A HN 2.181 nan 8.150 nan 0.000 0.396 17 D N 2.735 123.234 120.400 0.164 0.000 2.736 17 D HA 0.298 4.938 4.640 0.000 0.000 0.228 17 D C 1.138 177.548 176.300 0.183 0.000 1.077 17 D CA 1.122 55.251 54.000 0.215 0.000 1.096 17 D CB -1.070 39.824 40.800 0.156 0.000 1.138 17 D HN 1.622 nan 8.370 nan 0.000 0.461 18 T N -1.688 112.897 114.554 0.051 0.000 13.950 18 T HA -0.393 3.957 4.350 0.000 0.000 0.419 18 T C 0.486 175.214 174.700 0.048 0.000 1.441 18 T CA 0.586 62.715 62.100 0.048 0.000 2.339 18 T CB -1.691 67.210 68.868 0.054 0.000 2.770 18 T HN 0.549 nan 8.240 nan 0.000 0.374 19 L N 3.865 125.180 121.223 0.154 0.000 2.832 19 L HA 0.364 4.704 4.340 0.000 0.000 0.334 19 L C 0.987 177.967 176.870 0.182 0.000 1.254 19 L CA 1.566 56.501 54.840 0.159 0.000 0.844 19 L CB -0.443 41.702 42.059 0.144 0.000 1.090 19 L HN 1.295 nan 8.230 nan 0.000 0.550 20 G N 4.009 112.940 108.800 0.219 0.000 3.114 20 G HA2 0.518 4.478 3.960 0.000 0.000 0.320 20 G HA3 0.518 4.478 3.960 0.000 0.000 0.320 20 G C -0.556 174.473 174.900 0.214 0.000 1.453 20 G CA -0.245 45.023 45.100 0.281 0.000 1.084 20 G HN 0.761 nan 8.290 nan 0.000 0.516 21 S N 0.614 116.413 115.700 0.166 0.000 2.617 21 S HA 0.372 4.842 4.470 0.000 0.000 0.269 21 S C -0.866 173.834 174.600 0.168 0.000 1.292 21 S CA -0.225 58.050 58.200 0.124 0.000 1.010 21 S CB 1.295 64.561 63.200 0.109 0.000 0.944 21 S HN 0.582 nan 8.310 nan 0.000 0.536 22 Y N 1.223 121.506 120.300 -0.027 0.000 2.705 22 Y HA 0.479 5.029 4.550 0.000 0.000 0.355 22 Y C 0.627 176.512 175.900 -0.025 0.000 1.039 22 Y CA 0.558 58.640 58.100 -0.030 0.000 1.233 22 Y CB -0.259 38.148 38.460 -0.089 0.000 1.103 22 Y HN 1.014 nan 8.280 nan 0.000 0.624 23 G N 2.038 110.791 108.800 -0.079 0.000 2.536 23 G HA2 -0.382 3.578 3.960 0.000 0.000 0.280 23 G HA3 -0.382 3.578 3.960 0.000 0.000 0.280 23 G C 1.002 175.915 174.900 0.021 0.000 1.152 23 G CA 0.470 45.531 45.100 -0.064 0.000 0.970 23 G HN 1.152 nan 8.290 nan 0.000 0.549 24 S N -0.282 115.439 115.700 0.035 0.000 2.548 24 S HA 0.486 4.956 4.470 0.000 0.000 0.215 24 S C 0.917 175.544 174.600 0.045 0.000 0.976 24 S CA 1.050 59.274 58.200 0.040 0.000 0.908 24 S CB 0.420 63.637 63.200 0.028 0.000 0.781 24 S HN 1.472 nan 8.310 nan 0.000 0.519 25 L N 2.884 124.148 121.223 0.069 0.000 2.315 25 L HA 0.408 4.748 4.340 0.000 0.000 0.283 25 L C -0.165 176.710 176.870 0.009 0.000 1.089 25 L CA -0.344 54.518 54.840 0.036 0.000 0.833 25 L CB 0.175 42.260 42.059 0.043 0.000 1.170 25 L HN 0.258 nan 8.230 nan 0.000 0.442 26 L N 6.529 127.746 121.223 -0.009 0.000 2.416 26 L HA 0.206 4.546 4.340 0.000 0.000 0.243 26 L C 1.701 178.519 176.870 -0.087 0.000 1.373 26 L CA 0.011 54.846 54.840 -0.008 0.000 1.227 26 L CB -0.765 41.307 42.059 0.022 0.000 1.428 26 L HN 0.786 nan 8.230 nan 0.000 0.425 27 R N 1.377 121.753 120.500 -0.208 0.000 2.080 27 R HA -0.062 4.278 4.340 0.000 0.000 0.236 27 R C -0.004 175.936 176.300 -0.600 0.000 1.137 27 R CA 1.401 57.178 56.100 -0.539 0.000 0.943 27 R CB 0.203 29.927 30.300 -0.960 0.000 0.846 27 R HN 0.219 nan 8.270 nan 0.000 0.431 28 F N -0.992 118.985 119.950 0.046 0.000 2.480 28 F HA 0.323 4.850 4.527 0.000 0.000 0.329 28 F C 0.361 176.192 175.800 0.053 0.000 1.091 28 F CA -0.969 57.056 58.000 0.042 0.000 0.972 28 F CB 1.848 40.875 39.000 0.045 0.000 1.150 28 F HN -0.098 nan 8.300 nan 0.000 0.467 29 N N -0.088 118.753 118.700 0.235 0.000 2.159 29 N HA 0.184 4.924 4.740 0.000 0.000 0.217 29 N C 0.860 176.447 175.510 0.127 0.000 1.223 29 N CA -0.001 53.139 53.050 0.151 0.000 0.896 29 N CB 0.975 39.524 38.487 0.104 0.000 1.064 29 N HN 0.782 nan 8.380 nan 0.000 0.518 30 G N 0.415 109.293 108.800 0.131 0.000 4.291 30 G HA2 0.278 4.238 3.960 0.000 0.000 0.304 30 G HA3 0.278 4.238 3.960 0.000 0.000 0.304 30 G C -0.530 174.418 174.900 0.080 0.000 1.264 30 G CA -0.105 45.047 45.100 0.086 0.000 1.039 30 G HN -0.021 nan 8.290 nan 0.000 0.578 31 V N 1.014 120.994 119.914 0.110 0.000 2.348 31 V HA 0.264 4.384 4.120 0.000 0.000 0.270 31 V C -0.100 176.062 176.094 0.113 0.000 1.037 31 V CA -0.856 61.505 62.300 0.102 0.000 0.872 31 V CB 1.175 33.079 31.823 0.135 0.000 1.002 31 V HN 0.377 nan 8.190 nan 0.000 0.464 32 E N 4.808 125.069 120.200 0.102 0.000 2.194 32 E HA 0.309 4.659 4.350 0.000 0.000 0.284 32 E C 0.548 177.231 176.600 0.138 0.000 1.035 32 E CA -0.068 56.416 56.400 0.139 0.000 0.836 32 E CB 0.700 30.477 29.700 0.129 0.000 1.070 32 E HN 0.506 nan 8.360 nan 0.000 0.401 33 R N 4.012 124.609 120.500 0.162 0.000 2.509 33 R HA 0.296 4.636 4.340 0.000 0.000 0.300 33 R C -0.250 176.148 176.300 0.163 0.000 0.985 33 R CA -0.184 56.003 56.100 0.146 0.000 1.092 33 R CB 0.322 30.705 30.300 0.138 0.000 1.237 33 R HN 0.381 nan 8.270 nan 0.000 0.546 34 L N 2.314 123.673 121.223 0.225 0.000 2.294 34 L HA 0.427 4.767 4.340 0.000 0.000 0.283 34 L C -0.594 176.452 176.870 0.293 0.000 1.015 34 L CA -0.835 54.167 54.840 0.270 0.000 0.831 34 L CB 1.576 43.815 42.059 0.299 0.000 1.217 34 L HN -0.072 nan 8.230 nan 0.000 0.420 35 I N 5.173 125.858 120.570 0.192 0.000 2.291 35 I HA 0.331 4.501 4.170 0.000 0.000 0.290 35 I C -2.252 173.938 176.117 0.122 0.000 1.050 35 I CA -2.781 58.592 61.300 0.122 0.000 1.245 35 I CB 0.757 38.806 38.000 0.080 0.000 1.405 35 I HN 0.222 nan 8.210 nan 0.000 0.478 36 P HA 0.272 nan 4.420 nan 0.000 0.286 36 P C -0.543 176.772 177.300 0.026 0.000 1.269 36 P CA -0.312 62.838 63.100 0.082 0.000 0.787 36 P CB 1.240 32.962 31.700 0.035 0.000 0.920 37 V N 3.752 123.684 119.914 0.031 0.000 2.325 37 V HA 0.624 4.744 4.120 0.000 0.000 0.280 37 V C 0.877 176.966 176.094 -0.007 0.000 1.016 37 V CA 0.381 62.682 62.300 0.002 0.000 0.818 37 V CB 0.240 32.065 31.823 0.004 0.000 1.019 37 V HN 1.003 nan 8.190 nan 0.000 0.434 38 G N 5.452 114.241 108.800 -0.018 0.000 2.512 38 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 38 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 38 G C 0.063 174.960 174.900 -0.005 0.000 1.199 38 G CA 0.499 45.588 45.100 -0.019 0.000 0.941 38 G HN 1.058 nan 8.290 nan 0.000 0.569 39 D N -0.409 119.990 120.400 -0.003 0.000 2.563 39 D HA 0.173 4.813 4.640 0.000 0.000 0.237 39 D C 0.840 177.148 176.300 0.014 0.000 1.282 39 D CA 0.676 54.683 54.000 0.012 0.000 0.816 39 D CB -1.037 39.768 40.800 0.008 0.000 1.066 39 D HN 0.868 nan 8.370 nan 0.000 0.501 40 N N -1.161 117.540 118.700 0.001 0.000 2.118 40 N HA 0.076 4.816 4.740 0.000 0.000 0.226 40 N C -0.658 174.850 175.510 -0.003 0.000 1.305 40 N CA -0.417 52.628 53.050 -0.008 0.000 0.890 40 N CB 0.887 39.349 38.487 -0.041 0.000 1.118 40 N HN -0.152 nan 8.380 nan 0.000 0.511 41 T N 0.850 115.412 114.554 0.014 0.000 2.952 41 T HA 0.432 4.782 4.350 0.000 0.000 0.305 41 T C -1.175 173.570 174.700 0.076 0.000 1.064 41 T CA -0.463 61.655 62.100 0.030 0.000 1.008 41 T CB 2.911 71.774 68.868 -0.008 0.000 1.078 41 T HN -0.107 nan 8.240 nan 0.000 0.459 42 V N 2.738 122.716 119.914 0.107 0.000 2.638 42 V HA 0.549 4.669 4.120 0.000 0.000 0.306 42 V C -0.639 175.539 176.094 0.141 0.000 1.052 42 V CA -0.773 61.613 62.300 0.143 0.000 0.885 42 V CB 2.137 34.059 31.823 0.166 0.000 0.999 42 V HN 0.764 nan 8.190 nan 0.000 0.424 43 V N 3.618 123.616 119.914 0.140 0.000 2.357 43 V HA 0.675 4.795 4.120 0.000 0.000 0.284 43 V C 0.714 176.886 176.094 0.130 0.000 1.018 43 V CA -0.371 62.008 62.300 0.133 0.000 0.841 43 V CB 1.567 33.457 31.823 0.112 0.000 0.991 43 V HN 0.954 nan 8.190 nan 0.000 0.437 44 G N 5.339 114.213 108.800 0.124 0.000 2.322 44 G HA2 0.720 4.680 3.960 0.000 0.000 0.309 44 G HA3 0.720 4.680 3.960 0.000 0.000 0.309 44 G C -0.759 174.199 174.900 0.097 0.000 1.121 44 G CA -0.383 44.787 45.100 0.117 0.000 0.886 44 G HN 0.616 nan 8.290 nan 0.000 0.447 45 I N 1.782 122.410 120.570 0.097 0.000 2.509 45 I HA 0.471 4.641 4.170 0.000 0.000 0.293 45 I C 0.203 176.378 176.117 0.097 0.000 1.020 45 I CA -0.706 60.642 61.300 0.080 0.000 1.088 45 I CB 2.415 40.461 38.000 0.077 0.000 1.267 45 I HN 0.587 nan 8.210 nan 0.000 0.430 46 S N 3.511 119.266 115.700 0.092 0.000 2.634 46 S HA 1.011 5.481 4.470 0.000 0.000 0.296 46 S C -0.171 174.508 174.600 0.131 0.000 1.104 46 S CA -0.066 58.207 58.200 0.121 0.000 0.920 46 S CB 2.346 65.627 63.200 0.135 0.000 1.111 46 S HN 1.316 nan 8.310 nan 0.000 0.493 47 G N 1.179 110.079 108.800 0.167 0.000 2.384 47 G HA2 -0.021 3.939 3.960 0.000 0.000 0.200 47 G HA3 -0.021 3.939 3.960 0.000 0.000 0.200 47 G C -0.968 174.050 174.900 0.196 0.000 1.205 47 G CA -0.182 45.050 45.100 0.219 0.000 1.116 47 G HN 1.120 nan 8.290 nan 0.000 0.547 48 D N 0.876 121.409 120.400 0.222 0.000 2.412 48 D HA 0.327 4.967 4.640 0.000 0.000 0.257 48 D C 2.015 178.394 176.300 0.133 0.000 1.217 48 D CA -0.213 53.875 54.000 0.147 0.000 0.897 48 D CB 0.207 41.089 40.800 0.136 0.000 1.132 48 D HN 0.370 nan 8.370 nan 0.000 0.493 49 I N 2.901 123.546 120.570 0.125 0.000 2.286 49 I HA -0.236 3.934 4.170 0.000 0.000 0.248 49 I C 2.351 178.525 176.117 0.095 0.000 1.115 49 I CA 1.029 62.399 61.300 0.116 0.000 1.392 49 I CB -1.240 36.839 38.000 0.132 0.000 1.065 49 I HN 0.554 nan 8.210 nan 0.000 0.418 50 S N 0.592 116.345 115.700 0.089 0.000 2.382 50 S HA -0.196 4.274 4.470 0.000 0.000 0.228 50 S C 1.598 176.254 174.600 0.093 0.000 1.027 50 S CA 1.391 59.636 58.200 0.074 0.000 0.991 50 S CB -0.314 62.920 63.200 0.058 0.000 0.823 50 S HN 0.343 nan 8.310 nan 0.000 0.469 51 D N 1.095 121.556 120.400 0.102 0.000 2.149 51 D HA -0.003 4.638 4.640 0.000 0.000 0.201 51 D C 1.881 178.272 176.300 0.152 0.000 0.972 51 D CA 1.120 55.196 54.000 0.126 0.000 0.835 51 D CB -0.421 40.454 40.800 0.124 0.000 0.966 51 D HN 0.487 nan 8.370 nan 0.000 0.476 52 M N 0.425 120.097 119.600 0.120 0.000 2.080 52 M HA -0.237 4.243 4.480 0.000 0.000 0.260 52 M C 1.847 178.201 176.300 0.090 0.000 1.068 52 M CA 1.547 56.908 55.300 0.101 0.000 1.109 52 M CB -0.009 32.648 32.600 0.096 0.000 1.342 52 M HN -0.067 nan 8.290 nan 0.000 0.405 53 Q N -1.302 118.551 119.800 0.089 0.000 2.181 53 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 53 Q C 1.917 177.966 176.000 0.081 0.000 0.980 53 Q CA 1.988 57.831 55.803 0.067 0.000 0.862 53 Q CB -0.496 28.274 28.738 0.054 0.000 0.905 53 Q HN 0.717 nan 8.270 nan 0.000 0.429 54 H N 0.962 120.049 119.070 0.028 0.000 2.326 54 H HA -0.038 4.518 4.556 0.000 0.000 0.301 54 H C 1.846 177.194 175.328 0.034 0.000 1.081 54 H CA 1.457 57.522 56.048 0.028 0.000 1.334 54 H CB -0.029 29.749 29.762 0.028 0.000 1.385 54 H HN 0.103 nan 8.280 nan 0.000 0.504 55 I N 0.591 121.169 120.570 0.012 0.000 2.335 55 I HA -0.213 3.957 4.170 0.000 0.000 0.251 55 I C 2.290 178.382 176.117 -0.041 0.000 1.129 55 I CA 1.467 62.747 61.300 -0.034 0.000 1.402 55 I CB -0.665 37.359 38.000 0.039 0.000 1.069 55 I HN 0.513 nan 8.210 nan 0.000 0.424 56 E N 0.992 121.182 120.200 -0.017 0.000 2.051 56 E HA -0.251 4.099 4.350 0.000 0.000 0.192 56 E C 2.381 178.955 176.600 -0.044 0.000 0.991 56 E CA 1.061 57.454 56.400 -0.012 0.000 0.799 56 E CB 0.003 29.705 29.700 0.004 0.000 0.748 56 E HN 0.309 nan 8.360 nan 0.000 0.449 57 R N 0.416 120.871 120.500 -0.075 0.000 2.096 57 R HA -0.120 4.220 4.340 0.000 0.000 0.235 57 R C 2.449 178.684 176.300 -0.108 0.000 1.127 57 R CA 0.864 56.912 56.100 -0.087 0.000 0.968 57 R CB -0.127 30.120 30.300 -0.088 0.000 0.861 57 R HN 0.190 nan 8.270 nan 0.000 0.440 58 L N 0.483 121.611 121.223 -0.157 0.000 2.046 58 L HA -0.223 4.117 4.340 0.000 0.000 0.208 58 L C 2.403 179.258 176.870 -0.025 0.000 1.077 58 L CA 1.283 56.079 54.840 -0.074 0.000 0.747 58 L CB -0.442 41.607 42.059 -0.017 0.000 0.896 58 L HN 0.293 nan 8.230 nan 0.000 0.432 59 L N -0.391 120.824 121.223 -0.013 0.000 2.046 59 L HA -0.220 4.120 4.340 0.000 0.000 0.208 59 L C 2.634 179.465 176.870 -0.065 0.000 1.077 59 L CA 1.356 56.183 54.840 -0.023 0.000 0.747 59 L CB -0.457 41.606 42.059 0.007 0.000 0.896 59 L HN 0.222 nan 8.230 nan 0.000 0.432 60 K N -0.031 120.331 120.400 -0.063 0.000 2.097 60 K HA -0.188 4.132 4.320 0.000 0.000 0.206 60 K C 1.604 178.144 176.600 -0.100 0.000 1.049 60 K CA 1.687 57.930 56.287 -0.073 0.000 0.933 60 K CB -0.160 32.305 32.500 -0.059 0.000 0.717 60 K HN 0.262 nan 8.250 nan 0.000 0.442 61 D N 0.922 121.260 120.400 -0.104 0.000 2.149 61 D HA -0.092 4.548 4.640 0.000 0.000 0.201 61 D C 1.726 177.915 176.300 -0.186 0.000 0.972 61 D CA 0.554 54.477 54.000 -0.128 0.000 0.835 61 D CB 0.012 40.755 40.800 -0.094 0.000 0.966 61 D HN 0.023 nan 8.370 nan 0.000 0.476 62 L N 0.231 121.330 121.223 -0.207 0.000 2.042 62 L HA -0.177 4.163 4.340 0.000 0.000 0.210 62 L C 2.064 178.803 176.870 -0.218 0.000 1.076 62 L CA 0.899 55.573 54.840 -0.277 0.000 0.749 62 L CB -0.080 41.776 42.059 -0.338 0.000 0.893 62 L HN 0.012 nan 8.230 nan 0.000 0.432 63 V N -0.533 119.279 119.914 -0.171 0.000 2.261 63 V HA -0.312 3.808 4.120 0.000 0.000 0.246 63 V C 2.533 178.503 176.094 -0.206 0.000 1.047 63 V CA 2.398 64.608 62.300 -0.149 0.000 1.015 63 V CB -0.680 31.078 31.823 -0.108 0.000 0.642 63 V HN 0.499 nan 8.190 nan 0.000 0.446 64 T N -0.626 113.784 114.554 -0.241 0.000 2.665 64 T HA -0.281 4.069 4.350 0.000 0.000 0.268 64 T C 1.907 176.182 174.700 -0.707 0.000 1.035 64 T CA 2.063 63.941 62.100 -0.369 0.000 1.151 64 T CB -0.259 68.430 68.868 -0.298 0.000 0.862 64 T HN 0.472 nan 8.240 nan 0.000 0.438 65 E N 1.029 120.874 120.200 -0.591 0.000 2.077 65 E HA -0.117 4.233 4.350 0.000 0.000 0.193 65 E C 2.036 178.409 176.600 -0.379 0.000 0.989 65 E CA 1.057 57.098 56.400 -0.598 0.000 0.800 65 E CB -0.309 29.232 29.700 -0.265 0.000 0.746 65 E HN 0.436 nan 8.360 nan 0.000 0.452 66 N N -0.610 117.934 118.700 -0.260 0.000 2.364 66 N HA -0.110 4.630 4.740 0.000 0.000 0.183 66 N C 1.268 176.713 175.510 -0.108 0.000 1.022 66 N CA 1.187 54.150 53.050 -0.145 0.000 0.883 66 N CB -0.092 38.328 38.487 -0.112 0.000 0.965 66 N HN 0.203 nan 8.380 nan 0.000 0.438 67 A N -0.914 121.804 122.820 -0.171 0.000 2.123 67 A HA 0.008 4.328 4.320 0.000 0.000 0.214 67 A C 0.464 178.075 177.584 0.045 0.000 1.152 67 A CA 0.248 52.237 52.037 -0.080 0.000 0.728 67 A CB -0.594 18.343 19.000 -0.104 0.000 0.814 67 A HN 0.370 nan 8.150 nan 0.000 0.464 68 Y N 0.829 121.112 120.300 -0.028 0.000 2.570 68 Y HA 0.111 4.661 4.550 0.000 0.000 0.358 68 Y C 1.011 176.898 175.900 -0.023 0.000 1.185 68 Y CA -0.915 57.171 58.100 -0.025 0.000 1.299 68 Y CB -1.742 36.701 38.460 -0.028 0.000 1.219 68 Y HN 0.264 nan 8.280 nan 0.000 0.482 69 L N -0.882 120.348 121.223 0.012 0.000 4.414 69 L HA -0.332 4.008 4.340 0.000 0.000 0.516 69 L C 1.058 177.935 176.870 0.011 0.000 0.964 69 L CA 0.592 55.439 54.840 0.011 0.000 0.946 69 L CB -1.504 40.563 42.059 0.014 0.000 1.848 69 L HN 0.385 nan 8.230 nan 0.000 1.064 70 A N -0.324 122.500 122.820 0.007 0.000 2.526 70 A HA 0.422 4.742 4.320 0.000 0.000 0.287 70 A C 0.950 178.533 177.584 -0.002 0.000 1.232 70 A CA 1.105 53.142 52.037 0.001 0.000 0.900 70 A CB -0.043 18.952 19.000 -0.007 0.000 1.077 70 A HN 0.641 nan 8.150 nan 0.000 0.535 71 A N 2.523 125.375 122.820 0.054 0.000 1.869 71 A HA 0.664 4.984 4.320 0.000 0.000 0.147 71 A C 1.283 178.910 177.584 0.072 0.000 1.424 71 A CA 0.870 52.927 52.037 0.034 0.000 1.956 71 A CB -1.079 17.921 19.000 -0.000 0.000 1.927 71 A HN 2.297 nan 8.150 nan 0.000 1.065 75 E N 2.982 122.950 120.200 -0.385 0.000 2.319 75 E HA 0.288 4.638 4.350 0.000 0.000 0.268 75 E C -1.858 174.439 176.600 -0.506 0.000 1.050 75 E CA -1.712 54.277 56.400 -0.686 0.000 0.878 75 E CB 1.653 30.465 29.700 -1.481 0.000 1.066 75 E HN 0.258 nan 8.360 nan 0.000 0.406 76 P HA -0.156 nan 4.420 nan 0.000 0.217 76 P C 1.384 178.180 177.300 -0.840 0.000 1.150 76 P CA 1.653 64.432 63.100 -0.536 0.000 0.832 76 P CB 0.208 31.598 31.700 -0.517 0.000 0.787 77 S N -2.117 112.975 115.700 -1.015 0.000 2.399 77 S HA -0.216 4.254 4.470 0.000 0.000 0.231 77 S C 1.810 176.373 174.600 -0.063 0.000 1.022 77 S CA 1.129 58.904 58.200 -0.709 0.000 0.983 77 S CB -1.680 61.339 63.200 -0.302 0.000 0.803 77 S HN 0.037 nan 8.310 nan 0.000 0.480 78 Y N 2.235 122.457 120.300 -0.131 0.000 2.133 78 Y HA 0.132 4.682 4.550 -0.000 0.000 0.287 78 Y C 2.535 178.443 175.900 0.014 0.000 1.134 78 Y CA -0.335 57.745 58.100 -0.034 0.000 1.133 78 Y CB -1.168 37.257 38.460 -0.057 0.000 0.987 78 Y HN 0.222 nan 8.280 nan 0.000 0.502 79 I N -0.967 119.681 120.570 0.131 0.000 2.194 79 I HA -0.363 3.807 4.170 0.000 0.000 0.246 79 I C 2.383 178.609 176.117 0.183 0.000 1.093 79 I CA 1.985 63.360 61.300 0.125 0.000 1.355 79 I CB -0.815 37.215 38.000 0.050 0.000 1.046 79 I HN 0.156 nan 8.210 nan 0.000 0.413 80 F N 2.174 122.135 119.950 0.019 0.000 2.098 80 F HA -0.215 4.312 4.527 -0.000 0.000 0.294 80 F C 2.526 178.396 175.800 0.116 0.000 1.107 80 F CA 1.836 59.893 58.000 0.095 0.000 1.234 80 F CB -0.197 38.926 39.000 0.205 0.000 1.002 80 F HN -0.090 nan 8.300 nan 0.000 0.472 81 E N -0.453 119.890 120.200 0.238 0.000 2.171 81 E HA -0.286 4.064 4.350 0.000 0.000 0.197 81 E C 1.961 178.561 176.600 -0.000 0.000 0.997 81 E CA 1.718 58.186 56.400 0.112 0.000 0.810 81 E CB -0.738 29.092 29.700 0.216 0.000 0.738 81 E HN 0.636 nan 8.360 nan 0.000 0.467 82 Y N 0.518 120.785 120.300 -0.054 0.000 2.070 82 Y HA -0.172 4.378 4.550 0.000 0.000 0.279 82 Y C 1.887 177.716 175.900 -0.119 0.000 1.134 82 Y CA 1.934 59.996 58.100 -0.063 0.000 1.113 82 Y CB -0.639 37.800 38.460 -0.036 0.000 0.981 82 Y HN 0.025 nan 8.280 nan 0.000 0.487 83 L N 0.068 121.120 121.223 -0.285 0.000 2.043 83 L HA -0.297 4.043 4.340 0.000 0.000 0.212 83 L C 2.755 179.363 176.870 -0.437 0.000 1.075 83 L CA 1.416 56.016 54.840 -0.400 0.000 0.752 83 L CB -1.127 40.797 42.059 -0.224 0.000 0.891 83 L HN 0.422 nan 8.230 nan 0.000 0.432 84 A N -0.653 121.836 122.820 -0.552 0.000 1.930 84 A HA -0.183 4.137 4.320 0.000 0.000 0.217 84 A C 2.351 179.788 177.584 -0.245 0.000 1.175 84 A CA 2.197 53.945 52.037 -0.482 0.000 0.627 84 A CB -0.818 17.790 19.000 -0.653 0.000 0.815 84 A HN 0.384 nan 8.150 nan 0.000 0.443 85 T N -0.252 114.168 114.554 -0.223 0.000 2.684 85 T HA -0.135 4.215 4.350 0.000 0.000 0.267 85 T C 1.891 176.514 174.700 -0.129 0.000 1.036 85 T CA 1.684 63.712 62.100 -0.119 0.000 1.148 85 T CB -0.441 68.369 68.868 -0.097 0.000 0.863 85 T HN 0.160 nan 8.240 nan 0.000 0.436 86 V N 1.764 121.513 119.914 -0.274 0.000 2.295 86 V HA -0.183 3.937 4.120 0.000 0.000 0.246 86 V C 2.608 178.616 176.094 -0.144 0.000 1.049 86 V CA 1.386 63.540 62.300 -0.243 0.000 1.024 86 V CB -0.565 31.024 31.823 -0.389 0.000 0.648 86 V HN 0.430 nan 8.190 nan 0.000 0.447 87 M N -1.085 118.424 119.600 -0.152 0.000 2.108 87 M HA -0.207 4.273 4.480 0.000 0.000 0.261 87 M C 2.221 178.497 176.300 -0.041 0.000 1.066 87 M CA 1.932 57.170 55.300 -0.104 0.000 1.107 87 M CB -1.310 31.209 32.600 -0.135 0.000 1.356 87 M HN 0.497 nan 8.290 nan 0.000 0.406 88 Y N 0.941 121.164 120.300 -0.128 0.000 2.263 88 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 88 Y C 2.486 178.343 175.900 -0.072 0.000 1.130 88 Y CA 1.487 59.533 58.100 -0.089 0.000 1.179 88 Y CB 0.004 38.419 38.460 -0.075 0.000 0.998 88 Y HN 0.320 nan 8.280 nan 0.000 0.532 89 Q N -0.379 119.380 119.800 -0.069 0.000 2.084 89 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 89 Q C 2.240 178.150 176.000 -0.150 0.000 0.978 89 Q CA 1.181 56.914 55.803 -0.117 0.000 0.844 89 Q CB -0.062 28.645 28.738 -0.052 0.000 0.898 89 Q HN 0.336 nan 8.270 nan 0.000 0.426 90 R N 1.062 121.490 120.500 -0.119 0.000 2.075 90 R HA -0.074 4.266 4.340 0.000 0.000 0.232 90 R C 1.063 177.288 176.300 -0.126 0.000 1.126 90 R CA 0.839 56.879 56.100 -0.100 0.000 0.963 90 R CB -0.641 29.616 30.300 -0.071 0.000 0.858 90 R HN 0.203 nan 8.270 nan 0.000 0.435 91 R N 1.709 122.107 120.500 -0.170 0.000 2.606 91 R HA 0.045 4.385 4.340 0.000 0.000 0.276 91 R C 0.294 176.459 176.300 -0.226 0.000 1.416 91 R CA 0.397 56.390 56.100 -0.180 0.000 1.064 91 R CB -0.121 30.072 30.300 -0.179 0.000 1.117 91 R HN -0.110 nan 8.270 nan 0.000 0.543 92 M N 2.261 121.820 119.600 -0.069 0.000 2.626 92 M HA 0.128 4.608 4.480 0.000 0.000 0.262 92 M C -0.201 176.094 176.300 -0.009 0.000 1.256 92 M CA 0.193 55.471 55.300 -0.037 0.000 0.981 92 M CB -0.904 31.682 32.600 -0.023 0.000 1.492 92 M HN 0.782 nan 8.290 nan 0.000 0.474 93 N N 1.752 120.441 118.700 -0.017 0.000 2.726 93 N HA 0.215 4.955 4.740 0.000 0.000 0.253 93 N C -2.886 172.628 175.510 0.007 0.000 1.530 93 N CA -1.069 51.987 53.050 0.011 0.000 0.772 93 N CB 2.012 40.495 38.487 -0.007 0.000 1.220 93 N HN -0.036 nan 8.380 nan 0.000 0.508 94 P HA 0.109 nan 4.420 nan 0.000 0.274 94 P C -0.507 176.832 177.300 0.065 0.000 1.246 94 P CA -0.291 62.808 63.100 -0.001 0.000 0.795 94 P CB 1.637 33.287 31.700 -0.084 0.000 1.006 95 L N 1.900 123.137 121.223 0.023 0.000 2.259 95 L HA 0.243 4.583 4.340 0.000 0.000 0.288 95 L C 0.952 177.875 176.870 0.089 0.000 1.051 95 L CA -0.548 54.332 54.840 0.067 0.000 0.824 95 L CB 0.266 42.346 42.059 0.034 0.000 1.206 95 L HN 0.485 nan 8.230 nan 0.000 0.429 96 W N 5.541 126.834 121.300 -0.012 0.000 1.113 96 W HA 0.020 4.680 4.660 -0.000 0.000 0.544 96 W C -0.461 176.062 176.519 0.007 0.000 0.576 96 W CA 0.161 57.506 57.345 -0.001 0.000 2.557 96 W CB -0.261 29.202 29.460 0.005 0.000 1.173 96 W HN 0.653 nan 8.180 nan 0.000 0.190 97 N N 0.886 119.601 118.700 0.025 0.000 2.571 97 N HA 0.680 5.420 4.740 0.000 0.000 0.273 97 N C -1.320 174.136 175.510 -0.090 0.000 1.340 97 N CA -0.780 52.281 53.050 0.018 0.000 0.789 97 N CB 1.575 40.077 38.487 0.025 0.000 1.514 97 N HN -0.021 nan 8.380 nan 0.000 0.499 98 A N 0.801 123.574 122.820 -0.079 0.000 2.335 98 A HA 0.732 5.052 4.320 0.000 0.000 0.304 98 A C -1.132 176.332 177.584 -0.200 0.000 1.118 98 A CA -0.424 51.485 52.037 -0.214 0.000 0.757 98 A CB 0.154 19.142 19.000 -0.019 0.000 1.188 98 A HN 0.599 nan 8.150 nan 0.000 0.460 99 I N 2.666 123.022 120.570 -0.356 0.000 2.569 99 I HA 0.504 4.674 4.170 0.000 0.000 0.296 99 I C -0.724 175.329 176.117 -0.105 0.000 1.028 99 I CA -0.560 60.645 61.300 -0.158 0.000 1.082 99 I CB 2.113 40.050 38.000 -0.106 0.000 1.264 99 I HN 0.484 nan 8.210 nan 0.000 0.429 100 I N 5.810 126.415 120.570 0.059 0.000 2.447 100 I HA 0.327 4.497 4.170 0.000 0.000 0.287 100 I C -0.748 175.479 176.117 0.184 0.000 1.023 100 I CA -0.813 60.576 61.300 0.148 0.000 1.083 100 I CB 2.155 40.253 38.000 0.164 0.000 1.245 100 I HN 0.165 nan 8.210 nan 0.000 0.434 101 V N 5.893 125.970 119.914 0.271 0.000 2.364 101 V HA 0.577 4.697 4.120 0.000 0.000 0.272 101 V C 0.428 176.703 176.094 0.301 0.000 1.036 101 V CA -0.331 62.158 62.300 0.316 0.000 0.880 101 V CB 1.276 33.402 31.823 0.506 0.000 0.991 101 V HN 0.815 nan 8.190 nan 0.000 0.460 102 A N 4.072 127.024 122.820 0.219 0.000 2.330 102 A HA 1.026 5.346 4.320 0.000 0.000 0.327 102 A C 0.227 177.912 177.584 0.168 0.000 1.155 102 A CA 0.122 52.270 52.037 0.185 0.000 0.803 102 A CB 1.692 20.764 19.000 0.120 0.000 1.208 102 A HN 1.293 nan 8.150 nan 0.000 0.477 103 G N -0.769 108.131 108.800 0.167 0.000 2.345 103 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 103 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 103 G C -1.893 173.053 174.900 0.075 0.000 1.343 103 G CA -0.225 44.930 45.100 0.093 0.000 0.820 103 G HN 1.216 nan 8.290 nan 0.000 0.513 104 V N 1.451 121.374 119.914 0.015 0.000 2.487 104 V HA 0.365 4.485 4.120 0.000 0.000 0.298 104 V C 0.739 176.809 176.094 -0.040 0.000 1.028 104 V CA -0.663 61.633 62.300 -0.006 0.000 0.860 104 V CB 1.471 33.281 31.823 -0.022 0.000 0.991 104 V HN 0.771 nan 8.190 nan 0.000 0.427 105 Q N 3.674 123.452 119.800 -0.037 0.000 1.941 105 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 105 Q C 2.161 178.117 176.000 -0.073 0.000 0.982 105 Q CA 1.895 57.646 55.803 -0.086 0.000 0.839 105 Q CB -0.497 28.210 28.738 -0.052 0.000 0.904 105 Q HN 0.982 nan 8.270 nan 0.000 0.427 106 G N 1.376 110.163 108.800 -0.021 0.000 2.509 106 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 106 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 106 G C 0.062 174.945 174.900 -0.028 0.000 1.124 106 G CA 0.128 45.215 45.100 -0.022 0.000 0.776 106 G HN 0.215 nan 8.290 nan 0.000 0.547 107 D N 0.701 121.090 120.400 -0.019 0.000 2.472 107 D HA 0.246 4.886 4.640 0.000 0.000 0.237 107 D C 0.485 176.779 176.300 -0.010 0.000 1.141 107 D CA 0.382 54.373 54.000 -0.015 0.000 0.875 107 D CB 0.679 41.482 40.800 0.004 0.000 1.192 107 D HN 0.189 nan 8.370 nan 0.000 0.450 108 Q N 0.712 120.491 119.800 -0.036 0.000 2.293 108 Q HA 0.440 4.780 4.340 0.000 0.000 0.251 108 Q C -0.763 175.247 176.000 0.016 0.000 0.930 108 Q CA -0.191 55.587 55.803 -0.043 0.000 0.893 108 Q CB 0.895 29.561 28.738 -0.120 0.000 1.215 108 Q HN 0.388 nan 8.270 nan 0.000 0.425 109 F N 2.916 122.807 119.950 -0.099 0.000 2.477 109 F HA 0.603 5.130 4.527 0.000 0.000 0.335 109 F C -1.720 174.023 175.800 -0.095 0.000 1.130 109 F CA -1.113 56.826 58.000 -0.102 0.000 0.948 109 F CB 0.944 39.884 39.000 -0.099 0.000 1.154 109 F HN 0.438 nan 8.300 nan 0.000 0.439 110 L N 7.174 128.024 121.223 -0.621 0.000 2.555 110 L HA 0.572 4.912 4.340 0.000 0.000 0.264 110 L C -1.265 175.251 176.870 -0.590 0.000 0.972 110 L CA -0.175 54.438 54.840 -0.379 0.000 0.876 110 L CB 1.354 43.302 42.059 -0.185 0.000 1.216 110 L HN 0.758 nan 8.230 nan 0.000 0.415 111 R N 2.777 122.959 120.500 -0.530 0.000 2.740 111 R HA 0.508 4.848 4.340 0.000 0.000 0.273 111 R C -2.018 174.221 176.300 -0.102 0.000 0.998 111 R CA -0.722 55.047 56.100 -0.553 0.000 0.900 111 R CB 2.055 31.575 30.300 -1.301 0.000 1.223 111 R HN 0.587 nan 8.270 nan 0.000 0.466 112 Y N 2.435 122.635 120.300 -0.167 0.000 2.468 112 Y HA 0.716 5.266 4.550 0.000 0.000 0.342 112 Y C -1.647 174.249 175.900 -0.005 0.000 1.021 112 Y CA -0.793 57.264 58.100 -0.072 0.000 1.079 112 Y CB 2.041 40.328 38.460 -0.288 0.000 1.226 112 Y HN 0.340 nan 8.280 nan 0.000 0.460 113 V N 6.180 125.876 119.914 -0.365 0.000 2.851 113 V HA 0.481 4.601 4.120 0.000 0.000 0.307 113 V C -1.760 173.956 176.094 -0.631 0.000 1.129 113 V CA -0.427 61.671 62.300 -0.337 0.000 0.932 113 V CB 1.803 33.478 31.823 -0.248 0.000 1.024 113 V HN 1.059 nan 8.190 nan 0.000 0.426 114 N N 4.499 122.959 118.700 -0.401 0.000 3.002 114 N HA 0.417 5.157 4.740 0.000 0.000 0.331 114 N C 0.918 176.316 175.510 -0.186 0.000 1.384 114 N CA -0.298 52.565 53.050 -0.313 0.000 0.780 114 N CB 0.680 39.063 38.487 -0.173 0.000 1.492 114 N HN 0.719 nan 8.380 nan 0.000 0.608 115 L N -2.248 118.851 121.223 -0.206 0.000 2.261 115 L HA 0.092 4.432 4.340 0.000 0.000 0.216 115 L C 1.057 177.820 176.870 -0.177 0.000 1.114 115 L CA 1.356 56.058 54.840 -0.231 0.000 0.777 115 L CB -0.515 41.285 42.059 -0.432 0.000 0.910 115 L HN 0.423 nan 8.230 nan 0.000 0.440 116 L N 0.504 121.656 121.223 -0.118 0.000 2.509 116 L HA 0.235 4.575 4.340 0.000 0.000 0.222 116 L C 1.699 178.607 176.870 0.064 0.000 1.123 116 L CA 0.655 55.468 54.840 -0.044 0.000 0.856 116 L CB -0.320 41.734 42.059 -0.008 0.000 0.985 116 L HN 0.653 nan 8.230 nan 0.000 0.456 117 G N -0.117 108.714 108.800 0.051 0.000 2.157 117 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 117 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 117 G C 0.244 175.194 174.900 0.084 0.000 0.982 117 G CA -0.017 45.166 45.100 0.138 0.000 0.650 117 G HN 0.072 nan 8.290 nan 0.000 0.527 118 V N 1.952 121.915 119.914 0.082 0.000 2.637 118 V HA 0.615 4.735 4.120 0.000 0.000 0.296 118 V C 0.962 177.104 176.094 0.080 0.000 1.046 118 V CA 0.885 63.249 62.300 0.108 0.000 1.066 118 V CB 1.265 33.197 31.823 0.181 0.000 0.968 118 V HN 0.956 nan 8.190 nan 0.000 0.483 119 T N 2.301 116.909 114.554 0.091 0.000 2.903 119 T HA 0.850 5.200 4.350 0.000 0.000 0.299 119 T C -1.121 173.625 174.700 0.076 0.000 1.093 119 T CA -0.683 61.464 62.100 0.077 0.000 1.002 119 T CB 2.106 71.139 68.868 0.275 0.000 1.127 119 T HN 0.903 nan 8.240 nan 0.000 0.488 120 Y N -1.996 118.396 120.300 0.154 0.000 2.662 120 Y HA 0.779 5.329 4.550 0.000 0.000 0.334 120 Y C -1.098 174.753 175.900 -0.083 0.000 1.185 120 Y CA -1.323 56.775 58.100 -0.003 0.000 1.074 120 Y CB 0.666 39.094 38.460 -0.054 0.000 1.330 120 Y HN 0.751 nan 8.280 nan 0.000 0.458 121 S N 0.909 116.667 115.700 0.097 0.000 2.568 121 S HA 0.872 5.342 4.470 0.000 0.000 0.293 121 S C -1.191 173.392 174.600 -0.029 0.000 1.089 121 S CA -0.562 57.609 58.200 -0.048 0.000 0.945 121 S CB 1.861 64.939 63.200 -0.203 0.000 1.077 121 S HN 0.870 nan 8.310 nan 0.000 0.485 122 S N 1.030 116.696 115.700 -0.057 0.000 2.552 122 S HA 0.494 4.964 4.470 0.000 0.000 0.272 122 S C -2.505 172.054 174.600 -0.067 0.000 1.150 122 S CA -1.089 57.072 58.200 -0.064 0.000 0.849 122 S CB 1.163 64.323 63.200 -0.067 0.000 1.113 122 S HN 0.315 nan 8.310 nan 0.000 0.458 123 P HA -0.011 nan 4.420 nan 0.000 0.218 123 P C 0.287 177.567 177.300 -0.033 0.000 1.146 123 P CA 1.387 64.457 63.100 -0.050 0.000 0.813 123 P CB -0.009 31.667 31.700 -0.039 0.000 0.778 124 T N -3.359 111.177 114.554 -0.030 0.000 2.900 124 T HA 0.696 5.046 4.350 0.000 0.000 0.295 124 T C -1.045 173.650 174.700 -0.009 0.000 1.044 124 T CA -0.871 61.221 62.100 -0.012 0.000 0.995 124 T CB 1.406 70.268 68.868 -0.011 0.000 1.072 124 T HN -0.213 nan 8.240 nan 0.000 0.473 125 L N 1.273 122.507 121.223 0.020 0.000 2.482 125 L HA 0.838 5.178 4.340 0.000 0.000 0.263 125 L C -0.610 176.305 176.870 0.075 0.000 0.957 125 L CA -1.119 53.751 54.840 0.051 0.000 0.836 125 L CB 2.166 44.285 42.059 0.100 0.000 1.324 125 L HN 1.128 nan 8.230 nan 0.000 0.406 126 A N 0.947 123.809 122.820 0.071 0.000 2.572 126 A HA 0.909 5.229 4.320 0.000 0.000 0.295 126 A C -0.594 177.071 177.584 0.135 0.000 1.072 126 A CA -0.444 51.651 52.037 0.096 0.000 0.691 126 A CB 2.151 21.182 19.000 0.052 0.000 1.291 126 A HN 0.632 nan 8.150 nan 0.000 0.404 127 T N -1.262 113.405 114.554 0.189 0.000 2.942 127 T HA 0.745 5.095 4.350 0.000 0.000 0.289 127 T C 0.984 175.791 174.700 0.179 0.000 1.044 127 T CA 0.561 62.809 62.100 0.247 0.000 1.023 127 T CB 1.125 70.166 68.868 0.290 0.000 1.123 127 T HN 2.655 nan 8.240 nan 0.000 0.512 128 G N 1.287 110.189 108.800 0.170 0.000 2.634 128 G HA2 -0.336 3.624 3.960 0.000 0.000 0.309 128 G HA3 -0.336 3.624 3.960 0.000 0.000 0.309 128 G C 0.502 175.494 174.900 0.153 0.000 1.265 128 G CA 0.818 46.011 45.100 0.156 0.000 0.998 128 G HN 0.777 nan 8.290 nan 0.000 0.551 129 F N 2.496 122.556 119.950 0.184 0.000 2.202 129 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 129 F C 2.968 178.859 175.800 0.152 0.000 1.082 129 F CA 2.426 60.548 58.000 0.203 0.000 1.313 129 F CB -0.641 38.440 39.000 0.136 0.000 1.024 129 F HN 0.506 nan 8.300 nan 0.000 0.495 130 G N -0.914 108.055 108.800 0.282 0.000 2.470 130 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 130 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 130 G C 1.843 176.789 174.900 0.076 0.000 1.121 130 G CA 0.718 45.916 45.100 0.162 0.000 0.766 130 G HN 0.476 nan 8.290 nan 0.000 0.553 131 A N 0.424 123.243 122.820 -0.000 0.000 1.930 131 A HA 0.019 4.339 4.320 0.000 0.000 0.217 131 A C 2.063 179.495 177.584 -0.254 0.000 1.175 131 A CA 1.761 53.692 52.037 -0.176 0.000 0.627 131 A CB -0.472 18.337 19.000 -0.317 0.000 0.815 131 A HN 0.501 nan 8.150 nan 0.000 0.443 132 H N -1.571 117.511 119.070 0.020 0.000 2.415 132 H HA 0.219 4.775 4.556 0.000 0.000 0.297 132 H C 1.964 177.330 175.328 0.064 0.000 1.048 132 H CA 1.565 57.625 56.048 0.020 0.000 1.365 132 H CB 0.037 29.794 29.762 -0.009 0.000 1.421 132 H HN 0.399 nan 8.280 nan 0.000 0.533 133 M N -1.016 118.713 119.600 0.215 0.000 2.653 133 M HA 0.263 4.743 4.480 0.000 0.000 0.259 133 M C 2.191 178.544 176.300 0.089 0.000 1.244 133 M CA 0.596 55.992 55.300 0.159 0.000 1.163 133 M CB 0.561 33.282 32.600 0.200 0.000 1.309 133 M HN 0.279 nan 8.290 nan 0.000 0.509 134 A N 0.949 123.814 122.820 0.074 0.000 1.903 134 A HA -0.046 4.274 4.320 0.000 0.000 0.213 134 A C 1.827 179.420 177.584 0.015 0.000 1.185 134 A CA 1.175 53.234 52.037 0.036 0.000 0.628 134 A CB -0.541 18.479 19.000 0.034 0.000 0.830 134 A HN 0.367 nan 8.150 nan 0.000 0.446 135 N N 0.333 119.034 118.700 0.002 0.000 2.104 135 N HA -0.109 4.631 4.740 0.000 0.000 0.190 135 N C -0.796 174.705 175.510 -0.015 0.000 1.024 135 N CA 1.794 54.831 53.050 -0.020 0.000 0.853 135 N CB -1.529 36.924 38.487 -0.057 0.000 1.008 135 N HN 0.292 nan 8.380 nan 0.000 0.424 136 P HA -0.069 nan 4.420 nan 0.000 0.215 136 P C 1.658 178.959 177.300 0.001 0.000 1.153 136 P CA 0.893 63.993 63.100 -0.001 0.000 0.853 136 P CB 0.030 31.738 31.700 0.014 0.000 0.788 137 L N -1.605 119.622 121.223 0.007 0.000 2.044 137 L HA -0.116 4.224 4.340 0.000 0.000 0.205 137 L C 2.423 179.293 176.870 0.000 0.000 1.075 137 L CA 1.278 56.121 54.840 0.005 0.000 0.747 137 L CB -1.040 41.024 42.059 0.008 0.000 0.903 137 L HN -0.061 nan 8.230 nan 0.000 0.435 138 L N -0.510 120.713 121.223 -0.000 0.000 2.141 138 L HA -0.151 4.189 4.340 0.000 0.000 0.209 138 L C 2.556 179.424 176.870 -0.003 0.000 1.094 138 L CA 1.048 55.889 54.840 0.001 0.000 0.763 138 L CB -0.505 41.556 42.059 0.003 0.000 0.908 138 L HN 0.229 nan 8.230 nan 0.000 0.437 139 R N 0.147 120.642 120.500 -0.010 0.000 2.280 139 R HA -0.071 4.269 4.340 0.000 0.000 0.207 139 R C 1.940 178.233 176.300 -0.012 0.000 1.043 139 R CA 0.504 56.594 56.100 -0.015 0.000 1.006 139 R CB 0.002 30.286 30.300 -0.026 0.000 0.885 139 R HN 0.322 nan 8.270 nan 0.000 0.467 140 K N -0.002 120.394 120.400 -0.008 0.000 2.366 140 K HA 0.046 4.366 4.320 0.000 0.000 0.198 140 K C 0.572 177.170 176.600 -0.004 0.000 1.044 140 K CA 0.356 56.639 56.287 -0.007 0.000 0.973 140 K CB 0.448 32.945 32.500 -0.005 0.000 0.767 140 K HN -0.065 nan 8.250 nan 0.000 0.475 145 K N 1.060 121.476 120.400 0.028 0.000 2.525 145 K HA 0.176 4.496 4.320 0.000 0.000 0.192 145 K C -0.014 176.608 176.600 0.036 0.000 1.029 145 K CA 0.788 57.090 56.287 0.026 0.000 1.029 145 K CB 0.139 32.649 32.500 0.016 0.000 0.814 145 K HN 0.238 nan 8.250 nan 0.000 0.503 146 T N 1.859 116.449 114.554 0.059 0.000 2.771 146 T HA 0.137 4.487 4.350 0.000 0.000 0.281 146 T C 0.143 174.905 174.700 0.104 0.000 0.982 146 T CA -0.727 61.416 62.100 0.072 0.000 0.978 146 T CB 1.557 70.478 68.868 0.089 0.000 0.930 146 T HN 0.189 nan 8.240 nan 0.000 0.447 147 T N -0.253 114.321 114.554 0.032 0.000 2.918 147 T HA 0.327 4.677 4.350 0.000 0.000 0.283 147 T C 1.674 176.254 174.700 -0.200 0.000 1.001 147 T CA -0.871 61.215 62.100 -0.023 0.000 1.041 147 T CB 0.788 69.635 68.868 -0.034 0.000 1.028 147 T HN 0.191 nan 8.240 nan 0.000 0.511 148 V N 1.935 121.604 119.914 -0.408 0.000 2.380 148 V HA -0.217 3.903 4.120 0.000 0.000 0.251 148 V C 2.811 178.684 176.094 -0.367 0.000 1.063 148 V CA 1.956 63.812 62.300 -0.739 0.000 1.055 148 V CB -1.299 30.195 31.823 -0.548 0.000 0.657 148 V HN 0.812 nan 8.190 nan 0.000 0.455 149 Q N -0.052 119.626 119.800 -0.204 0.000 2.016 149 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 149 Q C 2.307 178.250 176.000 -0.094 0.000 0.978 149 Q CA 1.746 57.477 55.803 -0.120 0.000 0.833 149 Q CB -0.839 27.854 28.738 -0.076 0.000 0.895 149 Q HN 0.502 nan 8.270 nan 0.000 0.427 150 V N 1.090 120.956 119.914 -0.079 0.000 2.255 150 V HA -0.335 3.785 4.120 0.000 0.000 0.247 150 V C 2.183 178.248 176.094 -0.048 0.000 1.051 150 V CA 1.936 64.207 62.300 -0.047 0.000 1.018 150 V CB -1.322 30.485 31.823 -0.026 0.000 0.641 150 V HN 0.457 nan 8.190 nan 0.000 0.445 151 A N -0.263 122.513 122.820 -0.073 0.000 1.851 151 A HA -0.327 3.993 4.320 0.000 0.000 0.216 151 A C 2.307 179.861 177.584 -0.049 0.000 1.195 151 A CA 2.226 54.236 52.037 -0.046 0.000 0.622 151 A CB -0.756 18.212 19.000 -0.054 0.000 0.831 151 A HN 0.626 nan 8.150 nan 0.000 0.444 152 E N -0.513 119.629 120.200 -0.098 0.000 2.209 152 E HA -0.259 4.091 4.350 0.000 0.000 0.196 152 E C 1.976 178.563 176.600 -0.022 0.000 0.993 152 E CA 1.377 57.745 56.400 -0.054 0.000 0.819 152 E CB -0.108 29.548 29.700 -0.074 0.000 0.745 152 E HN 0.780 nan 8.360 nan 0.000 0.477 153 E N -0.264 119.918 120.200 -0.030 0.000 2.046 153 E HA -0.170 4.180 4.350 0.000 0.000 0.190 153 E C 1.982 178.576 176.600 -0.011 0.000 0.982 153 E CA 0.862 57.254 56.400 -0.015 0.000 0.800 153 E CB -0.130 29.559 29.700 -0.019 0.000 0.756 153 E HN 0.326 nan 8.360 nan 0.000 0.449 154 A N 0.950 123.763 122.820 -0.013 0.000 1.883 154 A HA -0.197 4.123 4.320 0.000 0.000 0.217 154 A C 2.115 179.690 177.584 -0.016 0.000 1.186 154 A CA 1.496 53.527 52.037 -0.010 0.000 0.624 154 A CB -0.658 18.340 19.000 -0.003 0.000 0.822 154 A HN 0.300 nan 8.150 nan 0.000 0.444 155 I N -0.467 120.096 120.570 -0.012 0.000 2.226 155 I HA -0.197 3.973 4.170 0.000 0.000 0.245 155 I C 2.290 178.370 176.117 -0.061 0.000 1.100 155 I CA 1.079 62.364 61.300 -0.024 0.000 1.374 155 I CB -0.150 37.851 38.000 0.002 0.000 1.057 155 I HN 0.148 nan 8.210 nan 0.000 0.413 156 V N 0.860 120.759 119.914 -0.025 0.000 2.626 156 V HA -0.252 3.868 4.120 0.000 0.000 0.252 156 V C 2.209 178.260 176.094 -0.071 0.000 1.067 156 V CA 1.947 64.232 62.300 -0.024 0.000 1.081 156 V CB -0.973 30.891 31.823 0.069 0.000 0.686 156 V HN 0.573 nan 8.190 nan 0.000 0.468 157 N N 0.622 119.293 118.700 -0.049 0.000 2.216 157 N HA -0.127 4.613 4.740 0.000 0.000 0.183 157 N C 1.919 177.384 175.510 -0.075 0.000 1.017 157 N CA 1.374 54.395 53.050 -0.049 0.000 0.861 157 N CB 0.094 38.569 38.487 -0.020 0.000 0.986 157 N HN 0.433 nan 8.380 nan 0.000 0.428 158 A N 1.820 124.596 122.820 -0.074 0.000 1.877 158 A HA -0.122 4.198 4.320 0.000 0.000 0.216 158 A C 2.264 179.772 177.584 -0.128 0.000 1.186 158 A CA 1.252 53.247 52.037 -0.070 0.000 0.620 158 A CB -0.496 18.474 19.000 -0.050 0.000 0.822 158 A HN 0.285 nan 8.150 nan 0.000 0.443 159 M N -0.774 118.686 119.600 -0.233 0.000 2.144 159 M HA -0.163 4.317 4.480 0.000 0.000 0.260 159 M C 2.187 178.321 176.300 -0.277 0.000 1.067 159 M CA 1.905 56.980 55.300 -0.375 0.000 1.095 159 M CB -1.211 30.869 32.600 -0.867 0.000 1.365 159 M HN 0.619 nan 8.290 nan 0.000 0.406 160 R N 0.095 120.450 120.500 -0.241 0.000 2.066 160 R HA -0.089 4.251 4.340 0.000 0.000 0.232 160 R C 2.123 178.205 176.300 -0.363 0.000 1.131 160 R CA 1.328 57.257 56.100 -0.285 0.000 0.955 160 R CB -0.176 29.963 30.300 -0.269 0.000 0.851 160 R HN 0.166 nan 8.270 nan 0.000 0.432 161 V N 1.901 121.702 119.914 -0.189 0.000 2.252 161 V HA -0.310 3.810 4.120 0.000 0.000 0.249 161 V C 2.458 178.549 176.094 -0.006 0.000 1.056 161 V CA 2.056 64.342 62.300 -0.025 0.000 1.022 161 V CB -0.502 31.346 31.823 0.041 0.000 0.641 161 V HN 0.373 nan 8.190 nan 0.000 0.445 162 L N -1.381 119.825 121.223 -0.029 0.000 2.081 162 L HA -0.251 4.089 4.340 0.000 0.000 0.212 162 L C 2.491 179.357 176.870 -0.006 0.000 1.080 162 L CA 1.994 56.822 54.840 -0.021 0.000 0.754 162 L CB -0.746 41.306 42.059 -0.012 0.000 0.893 162 L HN 0.422 nan 8.230 nan 0.000 0.433 163 Y N -0.533 119.676 120.300 -0.152 0.000 2.293 163 Y HA -0.264 4.286 4.550 0.000 0.000 0.291 163 Y C 2.340 178.253 175.900 0.022 0.000 1.137 163 Y CA 1.176 59.218 58.100 -0.097 0.000 1.202 163 Y CB -0.250 38.125 38.460 -0.141 0.000 0.990 163 Y HN 0.065 nan 8.280 nan 0.000 0.537 164 Y N -0.007 120.270 120.300 -0.040 0.000 2.184 164 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 164 Y C 2.183 178.004 175.900 -0.132 0.000 1.129 164 Y CA 1.435 59.467 58.100 -0.113 0.000 1.144 164 Y CB -0.251 38.148 38.460 -0.102 0.000 0.995 164 Y HN 0.006 nan 8.280 nan 0.000 0.513 165 R N -0.584 119.933 120.500 0.030 0.000 2.335 165 R HA 0.110 4.450 4.340 0.000 0.000 0.210 165 R C -0.326 175.776 176.300 -0.330 0.000 0.892 165 R CA 0.174 56.218 56.100 -0.093 0.000 1.048 165 R CB -0.323 29.955 30.300 -0.037 0.000 1.067 165 R HN 0.158 nan 8.270 nan 0.000 0.524 166 D N 0.963 121.114 120.400 -0.415 0.000 2.347 166 D HA 0.258 4.898 4.640 0.000 0.000 0.235 166 D C 0.641 176.760 176.300 -0.302 0.000 1.149 166 D CA -0.241 53.356 54.000 -0.672 0.000 0.850 166 D CB 1.521 41.977 40.800 -0.573 0.000 1.061 166 D HN 0.078 nan 8.370 nan 0.000 0.487 167 A N 5.025 127.706 122.820 -0.232 0.000 2.239 167 A HA -0.046 4.274 4.320 0.000 0.000 0.209 167 A C 1.378 178.949 177.584 -0.022 0.000 1.171 167 A CA 0.571 52.555 52.037 -0.088 0.000 0.768 167 A CB 0.007 18.984 19.000 -0.039 0.000 0.790 167 A HN 0.436 nan 8.150 nan 0.000 0.478 168 R N 0.386 120.882 120.500 -0.007 0.000 2.652 168 R HA 0.159 4.499 4.340 0.000 0.000 0.372 168 R C -0.097 176.253 176.300 0.083 0.000 1.104 168 R CA 0.522 56.658 56.100 0.061 0.000 1.072 168 R CB -0.218 30.145 30.300 0.106 0.000 1.367 168 R HN 0.551 nan 8.270 nan 0.000 0.577 169 S N -1.141 114.604 115.700 0.075 0.000 2.621 169 S HA 0.608 5.078 4.470 0.000 0.000 0.302 169 S C -0.079 174.666 174.600 0.241 0.000 1.093 169 S CA -0.590 57.694 58.200 0.140 0.000 1.017 169 S CB 2.656 65.932 63.200 0.126 0.000 1.077 169 S HN 0.029 nan 8.310 nan 0.000 0.517 170 S N -0.389 115.453 115.700 0.237 0.000 2.607 170 S HA 0.462 4.932 4.470 0.000 0.000 0.303 170 S C 0.796 175.419 174.600 0.037 0.000 1.086 170 S CA -0.894 57.436 58.200 0.218 0.000 0.995 170 S CB 1.668 64.955 63.200 0.146 0.000 1.084 170 S HN 0.854 nan 8.310 nan 0.000 0.507 171 R N 1.652 122.013 120.500 -0.233 0.000 2.115 171 R HA 0.083 4.423 4.340 0.000 0.000 0.226 171 R C -0.343 175.902 176.300 -0.093 0.000 1.100 171 R CA 0.932 56.669 56.100 -0.606 0.000 0.980 171 R CB -0.217 29.710 30.300 -0.621 0.000 0.875 171 R HN 0.626 nan 8.270 nan 0.000 0.445 172 N N 0.142 118.851 118.700 0.015 0.000 2.499 172 N HA 0.243 4.983 4.740 0.000 0.000 0.281 172 N C -0.978 174.657 175.510 0.207 0.000 1.098 172 N CA -0.119 52.971 53.050 0.066 0.000 0.979 172 N CB 0.965 39.462 38.487 0.017 0.000 1.121 172 N HN 0.118 nan 8.380 nan 0.000 0.466 173 F N -2.065 117.866 119.950 -0.032 0.000 2.741 173 F HA 0.734 5.261 4.527 0.000 0.000 0.313 173 F C -0.902 174.886 175.800 -0.020 0.000 1.153 173 F CA -1.093 56.899 58.000 -0.014 0.000 0.931 173 F CB 1.003 39.988 39.000 -0.026 0.000 1.335 173 F HN 0.177 nan 8.300 nan 0.000 0.460 174 S N 1.520 117.282 115.700 0.103 0.000 2.578 174 S HA 0.826 5.296 4.470 0.000 0.000 0.301 174 S C -1.397 173.189 174.600 -0.024 0.000 1.091 174 S CA -0.760 57.388 58.200 -0.087 0.000 1.032 174 S CB 1.833 65.018 63.200 -0.026 0.000 1.064 174 S HN 0.827 nan 8.310 nan 0.000 0.508 175 L N 1.537 122.621 121.223 -0.231 0.000 2.445 175 L HA 0.882 5.222 4.340 0.000 0.000 0.262 175 L C -1.413 175.241 176.870 -0.361 0.000 0.974 175 L CA -0.453 54.303 54.840 -0.140 0.000 0.822 175 L CB 1.654 43.736 42.059 0.039 0.000 1.339 175 L HN 0.798 nan 8.230 nan 0.000 0.409 176 A N 4.961 127.627 122.820 -0.257 0.000 2.422 176 A HA 0.827 5.147 4.320 0.000 0.000 0.302 176 A C -1.433 176.134 177.584 -0.027 0.000 1.041 176 A CA -0.459 51.444 52.037 -0.223 0.000 0.708 176 A CB 1.436 20.273 19.000 -0.271 0.000 1.257 176 A HN 0.602 nan 8.150 nan 0.000 0.414 177 I N 1.655 122.242 120.570 0.029 0.000 2.474 177 I HA 0.472 4.642 4.170 0.000 0.000 0.294 177 I C -1.161 175.029 176.117 0.122 0.000 1.005 177 I CA -0.485 60.880 61.300 0.108 0.000 1.113 177 I CB 2.028 40.090 38.000 0.104 0.000 1.289 177 I HN 0.439 nan 8.210 nan 0.000 0.436 178 I N 5.139 125.791 120.570 0.136 0.000 2.437 178 I HA 0.280 4.450 4.170 0.000 0.000 0.279 178 I C -0.526 175.641 176.117 0.083 0.000 1.028 178 I CA -0.123 61.233 61.300 0.094 0.000 1.142 178 I CB 1.109 39.149 38.000 0.066 0.000 1.266 178 I HN 0.472 nan 8.210 nan 0.000 0.461 179 D N 5.526 125.990 120.400 0.105 0.000 2.217 179 D HA 0.176 4.816 4.640 0.000 0.000 0.243 179 D C 0.860 177.189 176.300 0.047 0.000 1.054 179 D CA -0.476 53.588 54.000 0.107 0.000 0.838 179 D CB 1.758 42.667 40.800 0.183 0.000 1.162 179 D HN 0.602 nan 8.370 nan 0.000 0.472 180 K N 1.970 122.378 120.400 0.013 0.000 2.585 180 K HA -0.019 4.301 4.320 0.000 0.000 0.194 180 K C 0.147 176.759 176.600 0.019 0.000 1.037 180 K CA 0.457 56.747 56.287 0.004 0.000 0.964 180 K CB 0.164 32.655 32.500 -0.015 0.000 0.787 180 K HN 0.174 nan 8.250 nan 0.000 0.488 184 L N 1.768 123.030 121.223 0.065 0.000 2.280 184 L HA 0.703 5.043 4.340 0.000 0.000 0.287 184 L C -0.693 176.239 176.870 0.104 0.000 1.023 184 L CA -0.400 54.494 54.840 0.090 0.000 0.819 184 L CB 1.542 43.659 42.059 0.096 0.000 1.212 184 L HN 0.478 nan 8.230 nan 0.000 0.420 185 T N 5.131 119.749 114.554 0.107 0.000 2.772 185 T HA 0.334 4.684 4.350 0.000 0.000 0.288 185 T C -0.810 173.966 174.700 0.127 0.000 0.994 185 T CA -0.084 62.077 62.100 0.101 0.000 0.951 185 T CB 0.620 69.524 68.868 0.060 0.000 0.933 185 T HN 0.333 nan 8.240 nan 0.000 0.447 186 F N 4.323 124.285 119.950 0.019 0.000 2.347 186 F HA 0.425 4.952 4.527 0.000 0.000 0.366 186 F C 0.111 175.911 175.800 -0.000 0.000 1.107 186 F CA -1.117 56.893 58.000 0.017 0.000 1.058 186 F CB 0.693 39.703 39.000 0.016 0.000 1.236 186 F HN 0.294 nan 8.300 nan 0.000 0.456 187 K N 6.360 126.699 120.400 -0.102 0.000 2.248 187 K HA 0.367 4.687 4.320 0.000 0.000 0.281 187 K C -0.521 176.037 176.600 -0.070 0.000 1.054 187 K CA -0.671 55.583 56.287 -0.055 0.000 0.903 187 K CB 1.655 34.085 32.500 -0.116 0.000 1.077 187 K HN 0.551 nan 8.250 nan 0.000 0.474 188 K N 1.602 122.030 120.400 0.047 0.000 2.221 188 K HA 0.220 4.540 4.320 0.000 0.000 0.243 188 K C -0.190 176.367 176.600 -0.072 0.000 0.968 188 K CA -0.780 55.532 56.287 0.043 0.000 0.846 188 K CB 1.171 33.761 32.500 0.150 0.000 1.141 188 K HN 0.551 nan 8.250 nan 0.000 0.434 189 N N -0.069 118.574 118.700 -0.095 0.000 2.741 189 N HA -0.198 4.542 4.740 0.000 0.000 0.251 189 N C -0.964 174.407 175.510 -0.232 0.000 1.112 189 N CA 0.276 53.249 53.050 -0.127 0.000 0.750 189 N CB -1.286 37.162 38.487 -0.065 0.000 1.119 189 N HN 0.236 nan 8.380 nan 0.000 0.561 190 L N 0.479 121.433 121.223 -0.448 0.000 2.476 190 L HA 0.249 4.589 4.340 0.000 0.000 0.264 190 L C 0.879 177.451 176.870 -0.497 0.000 1.224 190 L CA 0.950 55.428 54.840 -0.603 0.000 0.821 190 L CB 0.277 41.645 42.059 -1.151 0.000 1.101 190 L HN 0.198 nan 8.230 nan 0.000 0.488 191 Q N -0.351 119.300 119.800 -0.250 0.000 2.379 191 Q HA 0.448 4.788 4.340 0.000 0.000 0.278 191 Q C -1.453 174.614 176.000 0.111 0.000 1.068 191 Q CA -0.918 54.862 55.803 -0.039 0.000 0.816 191 Q CB 2.780 31.487 28.738 -0.052 0.000 1.387 191 Q HN 0.282 nan 8.270 nan 0.000 0.413 192 V N 2.967 122.931 119.914 0.083 0.000 2.572 192 V HA 0.106 4.226 4.120 0.000 0.000 0.291 192 V C 0.151 176.259 176.094 0.022 0.000 1.039 192 V CA 0.474 62.792 62.300 0.030 0.000 1.055 192 V CB 0.824 32.548 31.823 -0.164 0.000 0.969 192 V HN 0.634 nan 8.190 nan 0.000 0.482 193 E N 3.068 123.297 120.200 0.049 0.000 2.423 193 E HA 0.424 4.774 4.350 0.000 0.000 0.269 193 E C -0.235 176.413 176.600 0.080 0.000 0.948 193 E CA -0.998 55.442 56.400 0.066 0.000 0.802 193 E CB 0.987 30.719 29.700 0.053 0.000 1.339 193 E HN 0.647 nan 8.360 nan 0.000 0.445 194 N N 0.352 119.111 118.700 0.099 0.000 2.714 194 N HA -0.188 4.552 4.740 0.000 0.000 0.253 194 N C -0.576 175.021 175.510 0.145 0.000 1.024 194 N CA 0.779 53.893 53.050 0.107 0.000 0.726 194 N CB -1.323 37.209 38.487 0.074 0.000 0.908 194 N HN 0.422 nan 8.380 nan 0.000 0.542 195 M N 0.397 120.128 119.600 0.217 0.000 2.277 195 M HA 0.228 4.708 4.480 0.000 0.000 0.350 195 M C 0.708 177.149 176.300 0.235 0.000 1.180 195 M CA -0.101 55.378 55.300 0.299 0.000 1.103 195 M CB 1.542 34.428 32.600 0.477 0.000 1.577 195 M HN -0.147 nan 8.290 nan 0.000 0.459 196 K N 1.946 122.412 120.400 0.110 0.000 2.262 196 K HA 0.179 4.499 4.320 0.000 0.000 0.282 196 K C -0.660 175.872 176.600 -0.113 0.000 1.066 196 K CA 0.182 56.510 56.287 0.069 0.000 0.901 196 K CB 1.098 33.630 32.500 0.055 0.000 1.089 196 K HN 0.747 nan 8.250 nan 0.000 0.476 197 W N 0.644 122.032 121.300 0.147 0.000 2.520 197 W HA 0.027 4.687 4.660 -0.000 0.000 0.272 197 W C 1.337 177.721 176.519 -0.225 0.000 0.984 197 W CA -0.252 57.035 57.345 -0.097 0.000 1.314 197 W CB 0.515 29.951 29.460 -0.040 0.000 0.945 197 W HN 0.704 nan 8.180 nan 0.000 0.596 198 D N 1.245 121.753 120.400 0.181 0.000 2.116 198 D HA -0.277 4.363 4.640 0.000 0.000 0.193 198 D C 1.983 178.313 176.300 0.051 0.000 0.998 198 D CA 2.300 56.369 54.000 0.114 0.000 0.836 198 D CB -0.225 40.663 40.800 0.147 0.000 0.951 198 D HN 0.139 nan 8.370 nan 0.000 0.449 199 F N -0.078 119.899 119.950 0.044 0.000 2.346 199 F HA 0.014 4.541 4.527 -0.000 0.000 0.301 199 F C 1.969 177.791 175.800 0.037 0.000 1.070 199 F CA 0.631 58.643 58.000 0.019 0.000 1.407 199 F CB -1.156 37.831 39.000 -0.022 0.000 1.072 199 F HN -0.007 nan 8.300 nan 0.000 0.543 200 A N 2.244 124.687 122.820 -0.629 0.000 1.978 200 A HA -0.238 4.082 4.320 0.000 0.000 0.220 200 A C 2.444 179.953 177.584 -0.125 0.000 1.170 200 A CA 2.012 53.809 52.037 -0.400 0.000 0.636 200 A CB -0.841 17.982 19.000 -0.294 0.000 0.810 200 A HN 0.670 nan 8.150 nan 0.000 0.448 201 K N -0.659 119.699 120.400 -0.069 0.000 2.147 201 K HA -0.176 4.144 4.320 0.000 0.000 0.205 201 K C 0.545 177.145 176.600 0.000 0.000 1.049 201 K CA 1.648 57.922 56.287 -0.022 0.000 0.936 201 K CB -0.388 32.110 32.500 -0.003 0.000 0.722 201 K HN 0.278 nan 8.250 nan 0.000 0.446 202 D N 0.872 121.286 120.400 0.023 0.000 2.363 202 D HA 0.072 4.712 4.640 0.000 0.000 0.220 202 D C 0.408 176.730 176.300 0.036 0.000 0.994 202 D CA 0.561 54.584 54.000 0.039 0.000 0.890 202 D CB 0.117 40.959 40.800 0.069 0.000 0.906 202 D HN 0.302 nan 8.370 nan 0.000 0.530 203 I N 2.756 123.344 120.570 0.030 0.000 2.297 203 I HA 0.100 4.270 4.170 0.000 0.000 0.291 203 I C 0.232 176.357 176.117 0.012 0.000 1.033 203 I CA -0.538 60.781 61.300 0.032 0.000 1.253 203 I CB 0.647 38.677 38.000 0.050 0.000 1.396 203 I HN -0.275 nan 8.210 nan 0.000 0.476 204 K N 5.263 125.665 120.400 0.004 0.000 2.385 204 K HA 0.817 5.137 4.320 0.000 0.000 0.248 204 K C 0.039 176.617 176.600 -0.036 0.000 0.955 204 K CA -0.464 55.815 56.287 -0.014 0.000 0.816 204 K CB 1.920 34.406 32.500 -0.024 0.000 1.250 204 K HN 0.674 nan 8.250 nan 0.000 0.434 205 G N 1.545 110.309 108.800 -0.060 0.000 2.697 205 G HA2 -0.330 3.630 3.960 0.000 0.000 0.240 205 G HA3 -0.330 3.630 3.960 0.000 0.000 0.240 205 G C -0.369 174.494 174.900 -0.062 0.000 1.346 205 G CA 0.483 45.484 45.100 -0.164 0.000 0.887 205 G HN 1.078 nan 8.290 nan 0.000 0.569 206 Y N -1.890 118.414 120.300 0.008 0.000 2.742 206 Y HA 0.622 5.172 4.550 -0.000 0.000 0.248 206 Y C 1.207 177.112 175.900 0.008 0.000 1.132 206 Y CA 0.114 58.219 58.100 0.009 0.000 1.142 206 Y CB -0.062 38.403 38.460 0.008 0.000 1.222 206 Y HN 1.804 nan 8.280 nan 0.000 0.575 207 G N 0.697 109.489 108.800 -0.013 0.000 4.259 207 G HA2 -0.091 3.869 3.960 0.000 0.000 0.131 207 G HA3 -0.091 3.869 3.960 0.000 0.000 0.131 207 G C 0.893 175.767 174.900 -0.043 0.000 2.033 207 G CA 0.269 45.382 45.100 0.021 0.000 0.934 207 G HN 0.404 nan 8.290 nan 0.000 0.285 208 T N -0.726 113.769 114.554 -0.098 0.000 3.001 208 T HA 0.349 4.699 4.350 0.000 0.000 0.251 208 T C 0.952 175.588 174.700 -0.107 0.000 1.040 208 T CA 0.898 62.951 62.100 -0.080 0.000 0.985 208 T CB 0.548 69.384 68.868 -0.053 0.000 1.011 208 T HN 0.464 nan 8.240 nan 0.000 0.509 209 Q N 1.297 120.990 119.800 -0.178 0.000 2.337 209 Q HA 0.184 4.524 4.340 0.000 0.000 0.270 209 Q C 0.602 176.546 176.000 -0.094 0.000 1.002 209 Q CA 0.231 55.942 55.803 -0.154 0.000 0.888 209 Q CB 0.677 29.280 28.738 -0.224 0.000 1.222 209 Q HN 0.332 nan 8.270 nan 0.000 0.400 210 K N 3.642 124.002 120.400 -0.067 0.000 2.370 210 K HA 0.200 4.520 4.320 0.000 0.000 0.194 210 K C 0.634 177.213 176.600 -0.035 0.000 1.070 210 K CA 0.171 56.432 56.287 -0.043 0.000 0.998 210 K CB 0.369 32.850 32.500 -0.032 0.000 0.911 210 K HN 0.665 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.546 120.570 -0.039 0.000 2.984 211 I HA 0.000 4.170 4.170 0.000 0.000 0.288 211 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 211 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494