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 3nzw_1_M 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 0.000 174.755 174.700 0.092 0.000 1.109 -8 T CA 0.000 62.169 62.100 0.115 0.000 1.349 -8 T CB 0.000 68.922 68.868 0.090 0.000 0.612 -7 Q N 1.485 121.364 119.800 0.132 0.000 2.975 -7 Q HA 0.785 5.125 4.340 -0.000 0.000 0.352 -7 Q C -1.749 174.057 176.000 -0.323 0.000 0.817 -7 Q CA -1.316 54.461 55.803 -0.042 0.000 0.830 -7 Q CB 1.678 30.409 28.738 -0.013 0.000 1.346 -7 Q HN 0.633 nan 8.270 nan 0.000 0.505 -6 Q N -0.473 119.036 119.800 -0.484 0.000 2.284 -6 Q HA 0.565 4.905 4.340 -0.000 0.000 0.269 -6 Q C -2.838 172.753 176.000 -0.681 0.000 1.026 -6 Q CA -2.087 53.258 55.803 -0.764 0.000 0.831 -6 Q CB 2.333 30.822 28.738 -0.415 0.000 1.322 -6 Q HN 0.428 nan 8.270 nan 0.000 0.419 -5 P HA 0.060 nan 4.420 nan 0.000 0.268 -5 P C -0.252 176.875 177.300 -0.289 0.000 1.205 -5 P CA -0.177 62.611 63.100 -0.520 0.000 0.771 -5 P CB 1.245 32.624 31.700 -0.535 0.000 0.858 -4 I N 1.747 122.226 120.570 -0.151 0.000 4.049 -4 I HA 0.074 4.244 4.170 -0.000 0.000 0.237 -4 I C 0.798 176.904 176.117 -0.019 0.000 1.076 -4 I CA 0.325 61.555 61.300 -0.117 0.000 1.610 -4 I CB -0.616 37.373 38.000 -0.018 0.000 1.544 -4 I HN 0.032 nan 8.210 nan 0.000 0.458 -3 V N 3.478 123.469 119.914 0.128 0.000 2.461 -3 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 -3 V C 0.188 176.377 176.094 0.158 0.000 1.047 -3 V CA -0.122 62.316 62.300 0.230 0.000 0.955 -3 V CB 0.677 32.705 31.823 0.342 0.000 0.988 -3 V HN 0.626 nan 8.190 nan 0.000 0.471 -2 T N 1.985 116.630 114.554 0.152 0.000 2.907 -2 T HA 0.837 5.187 4.350 -0.000 0.000 0.292 -2 T C 0.036 174.832 174.700 0.159 0.000 1.043 -2 T CA -0.341 61.844 62.100 0.142 0.000 1.003 -2 T CB 2.057 70.996 68.868 0.118 0.000 1.084 -2 T HN 0.821 nan 8.240 nan 0.000 0.483 2 S N 0.224 116.033 115.700 0.181 0.000 2.542 2 S HA 0.372 4.842 4.470 -0.000 0.000 0.287 2 S C -0.437 174.236 174.600 0.121 0.000 1.315 2 S CA -0.172 58.123 58.200 0.159 0.000 1.037 2 S CB 0.254 63.549 63.200 0.159 0.000 0.822 2 S HN 0.616 nan 8.310 nan 0.000 0.513 3 V N 3.805 123.791 119.914 0.120 0.000 2.524 3 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 3 V C -0.152 176.001 176.094 0.099 0.000 1.035 3 V CA -0.637 61.726 62.300 0.105 0.000 0.867 3 V CB 1.167 33.059 31.823 0.116 0.000 1.004 3 V HN 0.794 nan 8.190 nan 0.000 0.426 4 I N 2.763 123.374 120.570 0.068 0.000 2.693 4 I HA 1.052 5.222 4.170 -0.000 0.000 0.303 4 I C -0.175 175.977 176.117 0.058 0.000 1.025 4 I CA -0.444 60.891 61.300 0.059 0.000 1.086 4 I CB 2.525 40.541 38.000 0.027 0.000 1.268 4 I HN 0.665 nan 8.210 nan 0.000 0.440 5 S N 4.968 120.703 115.700 0.059 0.000 2.587 5 S HA 0.818 5.288 4.470 -0.000 0.000 0.269 5 S C -0.803 173.829 174.600 0.054 0.000 1.154 5 S CA -0.879 57.359 58.200 0.063 0.000 0.824 5 S CB 1.855 65.100 63.200 0.075 0.000 1.118 5 S HN 1.133 nan 8.310 nan 0.000 0.462 6 M N -0.224 119.414 119.600 0.065 0.000 2.732 6 M HA 0.659 5.139 4.480 -0.000 0.000 0.272 6 M C -2.277 174.073 176.300 0.083 0.000 1.203 6 M CA -0.913 54.422 55.300 0.059 0.000 0.841 6 M CB 2.017 34.653 32.600 0.061 0.000 1.685 6 M HN 0.784 nan 8.290 nan 0.000 0.492 7 K N 0.658 121.090 120.400 0.053 0.000 2.259 7 K HA 0.766 5.086 4.320 -0.000 0.000 0.249 7 K C -1.660 174.985 176.600 0.075 0.000 0.942 7 K CA -0.699 55.595 56.287 0.011 0.000 0.816 7 K CB 1.678 34.133 32.500 -0.074 0.000 1.155 7 K HN 0.743 nan 8.250 nan 0.000 0.428 8 Y N -1.969 118.330 120.300 -0.002 0.000 2.805 8 Y HA 0.346 4.896 4.550 0.000 0.000 0.321 8 Y C -0.861 175.038 175.900 -0.001 0.000 1.203 8 Y CA -1.750 56.349 58.100 -0.001 0.000 1.165 8 Y CB -0.272 38.189 38.460 0.002 0.000 1.371 8 Y HN 0.704 nan 8.280 nan 0.000 0.564 9 D N 1.122 121.613 120.400 0.153 0.000 2.433 9 D HA -0.070 4.570 4.640 -0.000 0.000 0.274 9 D C 0.808 177.061 176.300 -0.078 0.000 1.344 9 D CA 0.496 54.520 54.000 0.040 0.000 0.989 9 D CB -0.363 40.499 40.800 0.104 0.000 1.116 9 D HN 0.764 nan 8.370 nan 0.000 0.533 10 N N 1.702 120.385 118.700 -0.028 0.000 1.772 10 N HA -0.305 4.435 4.740 -0.000 0.000 0.218 10 N C 0.540 176.040 175.510 -0.017 0.000 1.389 10 N CA 2.113 55.154 53.050 -0.016 0.000 0.875 10 N CB -0.876 37.605 38.487 -0.010 0.000 1.370 10 N HN 0.607 nan 8.380 nan 0.000 0.677 11 G N -1.608 106.534 108.800 -1.098 0.000 3.195 11 G HA2 0.679 4.639 3.960 -0.000 0.000 0.217 11 G HA3 0.679 4.639 3.960 -0.000 0.000 0.217 11 G C -0.877 173.526 174.900 -0.830 0.000 1.166 11 G CA -0.052 44.582 45.100 -0.777 0.000 0.812 11 G HN 0.869 nan 8.290 nan 0.000 0.617 12 V N -2.318 117.433 119.914 -0.271 0.000 3.078 12 V HA 0.722 4.842 4.120 -0.000 0.000 0.311 12 V C -0.057 176.188 176.094 0.251 0.000 1.138 12 V CA -0.774 61.534 62.300 0.013 0.000 1.007 12 V CB 1.760 33.589 31.823 0.010 0.000 1.045 12 V HN 0.713 nan 8.190 nan 0.000 0.432 13 I N 0.810 121.519 120.570 0.232 0.000 4.228 13 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 13 I C -0.364 175.815 176.117 0.103 0.000 1.206 13 I CA 0.411 61.812 61.300 0.168 0.000 1.322 13 I CB 1.173 39.255 38.000 0.136 0.000 1.411 13 I HN 0.433 nan 8.210 nan 0.000 0.454 14 I N 1.117 121.690 120.570 0.005 0.000 2.802 14 I HA 0.726 4.896 4.170 -0.000 0.000 0.298 14 I C -0.477 175.654 176.117 0.022 0.000 1.176 14 I CA -0.711 60.594 61.300 0.010 0.000 1.025 14 I CB 1.615 39.605 38.000 -0.018 0.000 1.243 14 I HN 0.140 nan 8.210 nan 0.000 0.424 15 A N 3.427 126.277 122.820 0.050 0.000 2.593 15 A HA 0.657 4.977 4.320 -0.000 0.000 0.445 15 A C -1.776 175.849 177.584 0.067 0.000 0.678 15 A CA -0.187 51.890 52.037 0.067 0.000 0.490 15 A CB -0.385 18.661 19.000 0.077 0.000 2.267 15 A HN 2.109 nan 8.150 nan 0.000 0.428 16 A N 0.805 123.690 122.820 0.109 0.000 2.565 16 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 16 A C -0.824 176.857 177.584 0.161 0.000 1.062 16 A CA 0.213 52.313 52.037 0.104 0.000 0.723 16 A CB 0.933 20.001 19.000 0.113 0.000 1.282 16 A HN 2.149 nan 8.150 nan 0.000 0.400 17 D N 2.574 123.053 120.400 0.133 0.000 2.745 17 D HA 0.314 4.954 4.640 -0.000 0.000 0.229 17 D C 1.149 177.550 176.300 0.169 0.000 1.088 17 D CA 1.043 55.154 54.000 0.186 0.000 1.054 17 D CB -0.984 39.890 40.800 0.124 0.000 1.132 17 D HN 1.649 nan 8.370 nan 0.000 0.464 18 T N -1.438 113.148 114.554 0.052 0.000 13.950 18 T HA -0.395 3.955 4.350 -0.000 0.000 0.419 18 T C 0.476 175.206 174.700 0.049 0.000 1.441 18 T CA 0.672 62.801 62.100 0.049 0.000 2.339 18 T CB -1.718 67.183 68.868 0.056 0.000 2.770 18 T HN 0.576 nan 8.240 nan 0.000 0.374 19 L N 3.932 125.243 121.223 0.146 0.000 2.715 19 L HA 0.385 4.725 4.340 -0.000 0.000 0.317 19 L C 0.935 177.913 176.870 0.180 0.000 1.263 19 L CA 1.500 56.434 54.840 0.156 0.000 0.860 19 L CB -0.425 41.719 42.059 0.141 0.000 1.103 19 L HN 1.308 nan 8.230 nan 0.000 0.522 20 G N 3.932 112.866 108.800 0.223 0.000 2.938 20 G HA2 0.520 4.480 3.960 -0.000 0.000 0.308 20 G HA3 0.520 4.480 3.960 -0.000 0.000 0.308 20 G C -0.613 174.430 174.900 0.237 0.000 1.422 20 G CA -0.268 45.003 45.100 0.285 0.000 1.071 20 G HN 0.769 nan 8.290 nan 0.000 0.530 21 S N 0.607 116.415 115.700 0.179 0.000 2.617 21 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 21 S C -0.851 173.855 174.600 0.178 0.000 1.292 21 S CA -0.190 58.091 58.200 0.135 0.000 1.010 21 S CB 1.212 64.480 63.200 0.113 0.000 0.944 21 S HN 0.589 nan 8.310 nan 0.000 0.536 22 Y N 1.236 121.526 120.300 -0.018 0.000 2.662 22 Y HA 0.474 5.024 4.550 -0.000 0.000 0.358 22 Y C 0.636 176.524 175.900 -0.020 0.000 1.041 22 Y CA 0.548 58.634 58.100 -0.023 0.000 1.184 22 Y CB -0.332 38.077 38.460 -0.084 0.000 1.114 22 Y HN 1.001 nan 8.280 nan 0.000 0.650 23 G N 1.885 110.620 108.800 -0.109 0.000 2.536 23 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.280 23 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.280 23 G C 0.916 175.818 174.900 0.004 0.000 1.152 23 G CA 0.377 45.420 45.100 -0.094 0.000 0.970 23 G HN 1.137 nan 8.290 nan 0.000 0.549 24 S N -0.221 115.489 115.700 0.017 0.000 2.605 24 S HA 0.507 4.977 4.470 -0.000 0.000 0.217 24 S C 0.670 175.296 174.600 0.043 0.000 0.958 24 S CA 1.009 59.229 58.200 0.033 0.000 0.919 24 S CB 0.472 63.687 63.200 0.024 0.000 0.780 24 S HN 1.459 nan 8.310 nan 0.000 0.507 25 L N 2.401 123.664 121.223 0.067 0.000 2.260 25 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 25 L C -0.334 176.551 176.870 0.026 0.000 1.057 25 L CA -0.643 54.227 54.840 0.050 0.000 0.811 25 L CB 0.498 42.606 42.059 0.082 0.000 1.184 25 L HN 0.239 nan 8.230 nan 0.000 0.429 26 L N 6.459 127.685 121.223 0.005 0.000 2.376 26 L HA 0.253 4.593 4.340 -0.000 0.000 0.250 26 L C 1.607 178.436 176.870 -0.068 0.000 1.335 26 L CA 0.023 54.867 54.840 0.007 0.000 1.214 26 L CB -0.578 41.500 42.059 0.033 0.000 1.395 26 L HN 0.785 nan 8.230 nan 0.000 0.424 27 R N 1.655 122.050 120.500 -0.174 0.000 2.066 27 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 27 R C -0.094 175.857 176.300 -0.583 0.000 1.131 27 R CA 1.195 57.000 56.100 -0.492 0.000 0.955 27 R CB 0.277 30.067 30.300 -0.850 0.000 0.851 27 R HN 0.239 nan 8.270 nan 0.000 0.432 28 F N -0.814 119.165 119.950 0.049 0.000 2.520 28 F HA 0.331 4.858 4.527 0.000 0.000 0.322 28 F C 0.235 176.066 175.800 0.052 0.000 1.103 28 F CA -1.014 57.011 58.000 0.042 0.000 0.926 28 F CB 1.961 40.987 39.000 0.044 0.000 1.154 28 F HN -0.128 nan 8.300 nan 0.000 0.453 29 N N 0.204 119.044 118.700 0.234 0.000 2.171 29 N HA 0.183 4.923 4.740 -0.000 0.000 0.212 29 N C 0.964 176.549 175.510 0.124 0.000 1.184 29 N CA 0.031 53.172 53.050 0.151 0.000 0.888 29 N CB 0.962 39.511 38.487 0.103 0.000 1.038 29 N HN 0.782 nan 8.380 nan 0.000 0.517 30 G N 0.341 109.215 108.800 0.124 0.000 4.291 30 G HA2 0.274 4.234 3.960 -0.000 0.000 0.304 30 G HA3 0.274 4.234 3.960 -0.000 0.000 0.304 30 G C -0.497 174.449 174.900 0.077 0.000 1.264 30 G CA -0.141 45.009 45.100 0.083 0.000 1.039 30 G HN -0.025 nan 8.290 nan 0.000 0.578 31 V N 0.841 120.816 119.914 0.102 0.000 2.385 31 V HA 0.285 4.405 4.120 -0.000 0.000 0.269 31 V C -0.085 176.073 176.094 0.107 0.000 1.043 31 V CA -0.831 61.525 62.300 0.093 0.000 0.906 31 V CB 1.339 33.233 31.823 0.118 0.000 0.995 31 V HN 0.357 nan 8.190 nan 0.000 0.467 32 E N 4.642 124.902 120.200 0.100 0.000 2.167 32 E HA 0.319 4.669 4.350 -0.000 0.000 0.284 32 E C 0.573 177.254 176.600 0.136 0.000 1.016 32 E CA -0.113 56.370 56.400 0.138 0.000 0.817 32 E CB 0.753 30.535 29.700 0.136 0.000 1.080 32 E HN 0.501 nan 8.360 nan 0.000 0.397 33 R N 3.881 124.474 120.500 0.154 0.000 2.432 33 R HA 0.293 4.633 4.340 -0.000 0.000 0.260 33 R C -0.135 176.257 176.300 0.154 0.000 0.935 33 R CA -0.150 56.032 56.100 0.138 0.000 1.080 33 R CB 0.342 30.720 30.300 0.130 0.000 1.155 33 R HN 0.381 nan 8.270 nan 0.000 0.531 34 L N 1.886 123.236 121.223 0.211 0.000 2.280 34 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 34 L C -0.759 176.282 176.870 0.285 0.000 1.023 34 L CA -0.946 54.046 54.840 0.255 0.000 0.819 34 L CB 1.545 43.772 42.059 0.279 0.000 1.212 34 L HN -0.109 nan 8.230 nan 0.000 0.420 35 I N 5.771 126.455 120.570 0.190 0.000 2.354 35 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 35 I C -2.255 173.928 176.117 0.111 0.000 1.007 35 I CA -2.102 59.269 61.300 0.117 0.000 1.167 35 I CB 1.412 39.455 38.000 0.071 0.000 1.320 35 I HN 0.275 nan 8.210 nan 0.000 0.458 36 P HA 0.274 nan 4.420 nan 0.000 0.280 36 P C -0.907 176.402 177.300 0.016 0.000 1.244 36 P CA -0.322 62.816 63.100 0.064 0.000 0.784 36 P CB 0.988 32.692 31.700 0.006 0.000 0.913 37 V N 3.751 123.679 119.914 0.023 0.000 2.349 37 V HA 0.622 4.742 4.120 -0.000 0.000 0.284 37 V C 0.865 176.952 176.094 -0.011 0.000 1.014 37 V CA 0.358 62.657 62.300 -0.002 0.000 0.826 37 V CB 0.290 32.114 31.823 0.003 0.000 1.009 37 V HN 0.998 nan 8.190 nan 0.000 0.431 38 G N 5.407 114.194 108.800 -0.022 0.000 2.528 38 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.262 38 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.262 38 G C 0.044 174.939 174.900 -0.009 0.000 1.200 38 G CA 0.501 45.588 45.100 -0.022 0.000 0.951 38 G HN 1.097 nan 8.290 nan 0.000 0.566 39 D N -0.458 119.939 120.400 -0.005 0.000 2.620 39 D HA 0.175 4.815 4.640 -0.000 0.000 0.260 39 D C 0.753 177.062 176.300 0.015 0.000 1.367 39 D CA 0.610 54.617 54.000 0.011 0.000 0.805 39 D CB -1.178 39.627 40.800 0.008 0.000 1.096 39 D HN 0.882 nan 8.370 nan 0.000 0.488 40 N N -1.214 117.488 118.700 0.003 0.000 2.143 40 N HA 0.093 4.833 4.740 -0.000 0.000 0.229 40 N C -0.704 174.806 175.510 0.001 0.000 1.294 40 N CA -0.446 52.602 53.050 -0.003 0.000 0.883 40 N CB 0.945 39.411 38.487 -0.035 0.000 1.148 40 N HN -0.150 nan 8.380 nan 0.000 0.511 41 T N 0.824 115.389 114.554 0.018 0.000 2.993 41 T HA 0.393 4.743 4.350 -0.000 0.000 0.312 41 T C -1.290 173.456 174.700 0.078 0.000 1.115 41 T CA -0.439 61.683 62.100 0.035 0.000 1.027 41 T CB 2.864 71.730 68.868 -0.005 0.000 1.116 41 T HN -0.100 nan 8.240 nan 0.000 0.464 42 V N 2.918 122.899 119.914 0.111 0.000 2.638 42 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 42 V C -0.605 175.574 176.094 0.141 0.000 1.052 42 V CA -0.757 61.630 62.300 0.145 0.000 0.885 42 V CB 2.155 34.085 31.823 0.178 0.000 0.999 42 V HN 0.750 nan 8.190 nan 0.000 0.424 43 V N 3.726 123.721 119.914 0.136 0.000 2.347 43 V HA 0.668 4.788 4.120 -0.000 0.000 0.280 43 V C 0.730 176.899 176.094 0.125 0.000 1.021 43 V CA -0.337 62.040 62.300 0.128 0.000 0.847 43 V CB 1.592 33.478 31.823 0.105 0.000 0.990 43 V HN 0.956 nan 8.190 nan 0.000 0.444 44 G N 5.450 114.322 108.800 0.120 0.000 2.322 44 G HA2 0.717 4.677 3.960 -0.000 0.000 0.309 44 G HA3 0.717 4.677 3.960 -0.000 0.000 0.309 44 G C -0.758 174.195 174.900 0.089 0.000 1.121 44 G CA -0.381 44.786 45.100 0.111 0.000 0.886 44 G HN 0.617 nan 8.290 nan 0.000 0.447 45 I N 1.775 122.400 120.570 0.091 0.000 2.509 45 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 45 I C 0.195 176.367 176.117 0.092 0.000 1.020 45 I CA -0.715 60.630 61.300 0.074 0.000 1.088 45 I CB 2.411 40.454 38.000 0.071 0.000 1.267 45 I HN 0.586 nan 8.210 nan 0.000 0.430 46 S N 3.345 119.098 115.700 0.088 0.000 2.671 46 S HA 1.010 5.480 4.470 -0.000 0.000 0.299 46 S C -0.067 174.612 174.600 0.130 0.000 1.116 46 S CA -0.149 58.121 58.200 0.118 0.000 0.912 46 S CB 2.220 65.498 63.200 0.130 0.000 1.130 46 S HN 1.323 nan 8.310 nan 0.000 0.501 47 G N 0.906 109.805 108.800 0.166 0.000 2.451 47 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.208 47 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.208 47 G C -0.846 174.171 174.900 0.195 0.000 1.248 47 G CA -0.145 45.087 45.100 0.220 0.000 0.989 47 G HN 1.135 nan 8.290 nan 0.000 0.559 48 D N 0.553 121.087 120.400 0.222 0.000 2.472 48 D HA 0.277 4.917 4.640 -0.000 0.000 0.248 48 D C 1.937 178.315 176.300 0.131 0.000 1.174 48 D CA -0.195 53.893 54.000 0.147 0.000 0.883 48 D CB 0.249 41.134 40.800 0.142 0.000 1.149 48 D HN 0.357 nan 8.370 nan 0.000 0.488 49 I N 2.903 123.545 120.570 0.121 0.000 2.315 49 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 49 I C 2.435 178.606 176.117 0.090 0.000 1.117 49 I CA 0.972 62.338 61.300 0.109 0.000 1.404 49 I CB -1.587 36.484 38.000 0.118 0.000 1.071 49 I HN 0.581 nan 8.210 nan 0.000 0.419 50 S N 0.640 116.390 115.700 0.084 0.000 2.383 50 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 50 S C 1.612 176.268 174.600 0.094 0.000 1.030 50 S CA 1.437 59.680 58.200 0.072 0.000 1.002 50 S CB -0.382 62.852 63.200 0.057 0.000 0.829 50 S HN 0.363 nan 8.310 nan 0.000 0.467 51 D N 1.036 121.497 120.400 0.103 0.000 2.149 51 D HA 0.015 4.655 4.640 -0.000 0.000 0.201 51 D C 1.866 178.258 176.300 0.152 0.000 0.972 51 D CA 1.040 55.117 54.000 0.128 0.000 0.835 51 D CB -0.404 40.470 40.800 0.122 0.000 0.966 51 D HN 0.482 nan 8.370 nan 0.000 0.476 52 M N 0.456 120.127 119.600 0.118 0.000 2.108 52 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 52 M C 1.849 178.200 176.300 0.084 0.000 1.066 52 M CA 1.551 56.909 55.300 0.097 0.000 1.107 52 M CB 0.010 32.664 32.600 0.090 0.000 1.356 52 M HN -0.081 nan 8.290 nan 0.000 0.406 53 Q N -1.365 118.485 119.800 0.083 0.000 2.170 53 Q HA -0.259 4.081 4.340 -0.000 0.000 0.203 53 Q C 1.902 177.943 176.000 0.069 0.000 0.976 53 Q CA 1.886 57.724 55.803 0.059 0.000 0.858 53 Q CB -0.429 28.337 28.738 0.046 0.000 0.907 53 Q HN 0.710 nan 8.270 nan 0.000 0.433 54 H N 0.682 119.768 119.070 0.025 0.000 2.357 54 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 54 H C 1.731 177.077 175.328 0.030 0.000 1.082 54 H CA 1.490 57.553 56.048 0.025 0.000 1.342 54 H CB -0.041 29.737 29.762 0.026 0.000 1.389 54 H HN 0.132 nan 8.280 nan 0.000 0.511 55 I N 0.394 120.963 120.570 -0.001 0.000 2.493 55 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 55 I C 2.211 178.299 176.117 -0.048 0.000 1.160 55 I CA 1.181 62.456 61.300 -0.042 0.000 1.445 55 I CB -0.229 37.793 38.000 0.036 0.000 1.086 55 I HN 0.440 nan 8.210 nan 0.000 0.433 56 E N 0.587 120.770 120.200 -0.029 0.000 2.047 56 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 56 E C 2.295 178.863 176.600 -0.053 0.000 0.987 56 E CA 0.870 57.257 56.400 -0.022 0.000 0.799 56 E CB -0.063 29.633 29.700 -0.007 0.000 0.752 56 E HN 0.345 nan 8.360 nan 0.000 0.449 57 R N 0.780 121.228 120.500 -0.086 0.000 2.081 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 57 R C 2.403 178.637 176.300 -0.111 0.000 1.131 57 R CA 0.909 56.952 56.100 -0.095 0.000 0.960 57 R CB -0.140 30.098 30.300 -0.103 0.000 0.856 57 R HN 0.153 nan 8.270 nan 0.000 0.436 58 L N 0.478 121.607 121.223 -0.158 0.000 2.046 58 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 58 L C 2.417 179.275 176.870 -0.020 0.000 1.077 58 L CA 1.216 56.013 54.840 -0.073 0.000 0.747 58 L CB -0.423 41.620 42.059 -0.026 0.000 0.896 58 L HN 0.291 nan 8.230 nan 0.000 0.432 59 L N -0.385 120.830 121.223 -0.013 0.000 2.056 59 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 59 L C 2.660 179.492 176.870 -0.063 0.000 1.078 59 L CA 1.343 56.171 54.840 -0.019 0.000 0.749 59 L CB -0.450 41.612 42.059 0.005 0.000 0.901 59 L HN 0.222 nan 8.230 nan 0.000 0.433 60 K N -0.028 120.334 120.400 -0.063 0.000 2.057 60 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 60 K C 1.647 178.186 176.600 -0.102 0.000 1.049 60 K CA 1.685 57.927 56.287 -0.075 0.000 0.931 60 K CB -0.209 32.254 32.500 -0.062 0.000 0.714 60 K HN 0.250 nan 8.250 nan 0.000 0.440 61 D N 1.066 121.404 120.400 -0.104 0.000 2.144 61 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 61 D C 1.776 177.964 176.300 -0.185 0.000 0.978 61 D CA 0.639 54.562 54.000 -0.128 0.000 0.833 61 D CB -0.082 40.662 40.800 -0.093 0.000 0.961 61 D HN 0.056 nan 8.370 nan 0.000 0.470 62 L N 0.193 121.296 121.223 -0.200 0.000 2.046 62 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 62 L C 2.142 178.883 176.870 -0.215 0.000 1.077 62 L CA 0.862 55.543 54.840 -0.266 0.000 0.747 62 L CB -0.071 41.806 42.059 -0.305 0.000 0.896 62 L HN -0.003 nan 8.230 nan 0.000 0.432 63 V N -0.711 119.101 119.914 -0.170 0.000 2.295 63 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 63 V C 2.511 178.480 176.094 -0.208 0.000 1.049 63 V CA 2.331 64.541 62.300 -0.150 0.000 1.024 63 V CB -0.762 30.995 31.823 -0.109 0.000 0.648 63 V HN 0.491 nan 8.190 nan 0.000 0.447 64 T N -0.525 113.880 114.554 -0.248 0.000 2.652 64 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 64 T C 1.926 176.195 174.700 -0.718 0.000 1.039 64 T CA 2.005 63.875 62.100 -0.382 0.000 1.153 64 T CB -0.251 68.427 68.868 -0.317 0.000 0.863 64 T HN 0.466 nan 8.240 nan 0.000 0.428 65 E N 0.983 120.824 120.200 -0.598 0.000 2.110 65 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 65 E C 2.019 178.404 176.600 -0.358 0.000 0.988 65 E CA 0.976 57.025 56.400 -0.585 0.000 0.804 65 E CB -0.259 29.281 29.700 -0.266 0.000 0.745 65 E HN 0.441 nan 8.360 nan 0.000 0.458 66 N N -0.669 117.876 118.700 -0.259 0.000 2.381 66 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 66 N C 1.326 176.771 175.510 -0.109 0.000 1.025 66 N CA 1.122 54.085 53.050 -0.146 0.000 0.888 66 N CB -0.057 38.361 38.487 -0.115 0.000 0.965 66 N HN 0.193 nan 8.380 nan 0.000 0.438 67 A N -0.673 122.045 122.820 -0.169 0.000 2.016 67 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 67 A C 0.580 178.193 177.584 0.049 0.000 1.162 67 A CA 0.376 52.366 52.037 -0.079 0.000 0.662 67 A CB -0.713 18.224 19.000 -0.105 0.000 0.812 67 A HN 0.389 nan 8.150 nan 0.000 0.450 68 Y N 1.032 121.314 120.300 -0.029 0.000 2.711 68 Y HA 0.036 4.586 4.550 0.000 0.000 0.359 68 Y C 0.970 176.856 175.900 -0.024 0.000 1.199 68 Y CA -0.743 57.341 58.100 -0.026 0.000 1.275 68 Y CB -1.885 36.558 38.460 -0.029 0.000 1.235 68 Y HN 0.272 nan 8.280 nan 0.000 0.472 69 L N -0.826 120.403 121.223 0.010 0.000 4.571 69 L HA -0.321 4.019 4.340 -0.000 0.000 0.547 69 L C 1.060 177.936 176.870 0.009 0.000 0.909 69 L CA 0.560 55.405 54.840 0.010 0.000 0.901 69 L CB -1.618 40.448 42.059 0.012 0.000 1.881 69 L HN 0.382 nan 8.230 nan 0.000 0.984 70 A N -0.264 122.560 122.820 0.006 0.000 2.535 70 A HA 0.431 4.751 4.320 -0.000 0.000 0.290 70 A C 0.985 178.567 177.584 -0.002 0.000 1.270 70 A CA 1.045 53.082 52.037 -0.000 0.000 0.937 70 A CB -0.020 18.976 19.000 -0.007 0.000 1.096 70 A HN 0.671 nan 8.150 nan 0.000 0.534 71 A N 2.452 125.302 122.820 0.051 0.000 1.766 71 A HA 0.634 4.954 4.320 -0.000 0.000 0.172 71 A C 1.290 178.919 177.584 0.075 0.000 1.489 71 A CA 0.931 52.988 52.037 0.033 0.000 1.662 71 A CB -1.136 17.866 19.000 0.003 0.000 1.591 71 A HN 2.334 nan 8.150 nan 0.000 0.804 75 E N 2.961 122.950 120.200 -0.353 0.000 2.319 75 E HA 0.273 4.623 4.350 -0.000 0.000 0.268 75 E C -1.827 174.459 176.600 -0.523 0.000 1.050 75 E CA -1.732 54.272 56.400 -0.662 0.000 0.878 75 E CB 1.645 30.508 29.700 -1.396 0.000 1.066 75 E HN 0.257 nan 8.360 nan 0.000 0.406 76 P HA -0.176 nan 4.420 nan 0.000 0.216 76 P C 1.391 178.172 177.300 -0.865 0.000 1.150 76 P CA 1.697 64.475 63.100 -0.537 0.000 0.837 76 P CB 0.217 31.618 31.700 -0.499 0.000 0.786 77 S N -2.227 112.861 115.700 -1.019 0.000 2.402 77 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 77 S C 1.808 176.359 174.600 -0.081 0.000 1.021 77 S CA 1.064 58.831 58.200 -0.722 0.000 0.974 77 S CB -1.623 61.377 63.200 -0.332 0.000 0.800 77 S HN 0.047 nan 8.310 nan 0.000 0.484 78 Y N 1.789 122.012 120.300 -0.128 0.000 2.200 78 Y HA 0.210 4.760 4.550 0.000 0.000 0.290 78 Y C 2.328 178.237 175.900 0.014 0.000 1.137 78 Y CA -0.454 57.627 58.100 -0.032 0.000 1.163 78 Y CB -1.118 37.308 38.460 -0.056 0.000 0.988 78 Y HN 0.255 nan 8.280 nan 0.000 0.518 79 I N -1.105 119.541 120.570 0.127 0.000 2.286 79 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 79 I C 2.323 178.545 176.117 0.174 0.000 1.115 79 I CA 1.538 62.912 61.300 0.124 0.000 1.392 79 I CB -0.463 37.566 38.000 0.048 0.000 1.065 79 I HN 0.092 nan 8.210 nan 0.000 0.418 80 F N 1.889 121.850 119.950 0.017 0.000 2.098 80 F HA -0.206 4.321 4.527 -0.000 0.000 0.294 80 F C 2.477 178.344 175.800 0.112 0.000 1.107 80 F CA 1.738 59.793 58.000 0.091 0.000 1.234 80 F CB -0.144 38.975 39.000 0.200 0.000 1.002 80 F HN -0.086 nan 8.300 nan 0.000 0.472 81 E N -0.412 119.932 120.200 0.239 0.000 2.118 81 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 81 E C 1.993 178.598 176.600 0.008 0.000 0.992 81 E CA 1.745 58.223 56.400 0.130 0.000 0.804 81 E CB -0.770 29.067 29.700 0.228 0.000 0.741 81 E HN 0.626 nan 8.360 nan 0.000 0.458 82 Y N 0.541 120.810 120.300 -0.051 0.000 2.070 82 Y HA -0.175 4.375 4.550 -0.000 0.000 0.279 82 Y C 1.890 177.721 175.900 -0.116 0.000 1.134 82 Y CA 1.938 60.002 58.100 -0.061 0.000 1.113 82 Y CB -0.614 37.826 38.460 -0.034 0.000 0.981 82 Y HN 0.032 nan 8.280 nan 0.000 0.487 83 L N 0.029 121.067 121.223 -0.308 0.000 2.043 83 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 83 L C 2.787 179.394 176.870 -0.437 0.000 1.075 83 L CA 1.365 55.955 54.840 -0.416 0.000 0.752 83 L CB -1.172 40.737 42.059 -0.250 0.000 0.891 83 L HN 0.395 nan 8.230 nan 0.000 0.432 84 A N -0.492 122.000 122.820 -0.547 0.000 1.908 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 84 A C 2.364 179.810 177.584 -0.231 0.000 1.181 84 A CA 2.384 54.141 52.037 -0.466 0.000 0.627 84 A CB -0.901 17.746 19.000 -0.588 0.000 0.818 84 A HN 0.401 nan 8.150 nan 0.000 0.445 85 T N -0.338 114.090 114.554 -0.211 0.000 2.652 85 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 85 T C 1.904 176.533 174.700 -0.119 0.000 1.039 85 T CA 1.699 63.733 62.100 -0.110 0.000 1.153 85 T CB -0.489 68.323 68.868 -0.092 0.000 0.863 85 T HN 0.162 nan 8.240 nan 0.000 0.428 86 V N 1.883 121.637 119.914 -0.267 0.000 2.287 86 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 86 V C 2.632 178.644 176.094 -0.137 0.000 1.053 86 V CA 1.458 63.620 62.300 -0.231 0.000 1.027 86 V CB -0.590 31.015 31.823 -0.364 0.000 0.646 86 V HN 0.431 nan 8.190 nan 0.000 0.447 87 M N -1.095 118.417 119.600 -0.148 0.000 2.108 87 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 87 M C 2.204 178.485 176.300 -0.032 0.000 1.066 87 M CA 1.954 57.194 55.300 -0.100 0.000 1.107 87 M CB -1.342 31.178 32.600 -0.133 0.000 1.356 87 M HN 0.507 nan 8.290 nan 0.000 0.406 88 Y N 0.846 121.070 120.300 -0.126 0.000 2.263 88 Y HA -0.203 4.347 4.550 -0.000 0.000 0.292 88 Y C 2.510 178.368 175.900 -0.070 0.000 1.130 88 Y CA 1.508 59.556 58.100 -0.087 0.000 1.179 88 Y CB -0.005 38.412 38.460 -0.072 0.000 0.998 88 Y HN 0.313 nan 8.280 nan 0.000 0.532 89 Q N -0.355 119.403 119.800 -0.071 0.000 2.084 89 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 89 Q C 2.248 178.156 176.000 -0.154 0.000 0.978 89 Q CA 1.239 56.966 55.803 -0.127 0.000 0.844 89 Q CB -0.063 28.643 28.738 -0.052 0.000 0.898 89 Q HN 0.321 nan 8.270 nan 0.000 0.426 90 R N 1.031 121.460 120.500 -0.119 0.000 2.075 90 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 90 R C 1.013 177.240 176.300 -0.123 0.000 1.126 90 R CA 0.819 56.859 56.100 -0.100 0.000 0.963 90 R CB -0.591 29.665 30.300 -0.074 0.000 0.858 90 R HN 0.196 nan 8.270 nan 0.000 0.435 91 R N 1.677 122.078 120.500 -0.164 0.000 2.606 91 R HA 0.055 4.395 4.340 -0.000 0.000 0.276 91 R C 0.248 176.418 176.300 -0.216 0.000 1.416 91 R CA 0.399 56.396 56.100 -0.172 0.000 1.064 91 R CB -0.103 30.097 30.300 -0.167 0.000 1.117 91 R HN -0.120 nan 8.270 nan 0.000 0.543 92 M N 2.434 121.994 119.600 -0.066 0.000 2.738 92 M HA 0.143 4.623 4.480 -0.000 0.000 0.295 92 M C -0.271 176.025 176.300 -0.007 0.000 1.266 92 M CA 0.219 55.498 55.300 -0.035 0.000 0.985 92 M CB -0.891 31.696 32.600 -0.021 0.000 1.365 92 M HN 0.776 nan 8.290 nan 0.000 0.492 93 N N 1.854 120.543 118.700 -0.017 0.000 2.725 93 N HA 0.227 4.967 4.740 -0.000 0.000 0.248 93 N C -2.883 172.630 175.510 0.005 0.000 1.402 93 N CA -1.048 52.007 53.050 0.010 0.000 0.766 93 N CB 2.041 40.522 38.487 -0.009 0.000 1.223 93 N HN -0.030 nan 8.380 nan 0.000 0.515 94 P HA 0.127 nan 4.420 nan 0.000 0.274 94 P C -0.487 176.851 177.300 0.064 0.000 1.237 94 P CA -0.316 62.783 63.100 -0.001 0.000 0.793 94 P CB 1.680 33.325 31.700 -0.091 0.000 0.977 95 L N 2.190 123.424 121.223 0.017 0.000 2.261 95 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 95 L C 0.933 177.858 176.870 0.090 0.000 1.059 95 L CA -0.504 54.373 54.840 0.061 0.000 0.816 95 L CB 0.239 42.314 42.059 0.027 0.000 1.191 95 L HN 0.475 nan 8.230 nan 0.000 0.431 96 W N 5.876 127.169 121.300 -0.012 0.000 1.319 96 W HA 0.072 4.732 4.660 -0.000 0.000 0.506 96 W C -0.512 176.012 176.519 0.008 0.000 0.626 96 W CA -0.008 57.337 57.345 0.000 0.000 2.268 96 W CB -0.152 29.311 29.460 0.007 0.000 1.536 96 W HN 0.657 nan 8.180 nan 0.000 0.199 97 N N 1.006 119.727 118.700 0.034 0.000 2.571 97 N HA 0.677 5.417 4.740 -0.000 0.000 0.273 97 N C -1.339 174.124 175.510 -0.078 0.000 1.340 97 N CA -0.798 52.269 53.050 0.028 0.000 0.789 97 N CB 1.577 40.082 38.487 0.031 0.000 1.514 97 N HN -0.011 nan 8.380 nan 0.000 0.499 98 A N 0.820 123.600 122.820 -0.067 0.000 2.335 98 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 98 A C -1.092 176.370 177.584 -0.203 0.000 1.118 98 A CA -0.416 51.509 52.037 -0.186 0.000 0.757 98 A CB 0.181 19.187 19.000 0.010 0.000 1.188 98 A HN 0.602 nan 8.150 nan 0.000 0.460 99 I N 2.408 122.744 120.570 -0.390 0.000 2.569 99 I HA 0.512 4.682 4.170 -0.000 0.000 0.296 99 I C -0.822 175.203 176.117 -0.153 0.000 1.028 99 I CA -0.587 60.596 61.300 -0.196 0.000 1.082 99 I CB 2.221 40.139 38.000 -0.137 0.000 1.264 99 I HN 0.505 nan 8.210 nan 0.000 0.429 100 I N 5.606 126.196 120.570 0.033 0.000 2.478 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 100 I C -0.837 175.385 176.117 0.176 0.000 1.042 100 I CA -0.798 60.580 61.300 0.130 0.000 1.067 100 I CB 2.205 40.296 38.000 0.151 0.000 1.233 100 I HN 0.142 nan 8.210 nan 0.000 0.431 101 V N 5.752 125.827 119.914 0.269 0.000 2.370 101 V HA 0.667 4.787 4.120 -0.000 0.000 0.279 101 V C 0.279 176.559 176.094 0.309 0.000 1.029 101 V CA -0.358 62.135 62.300 0.322 0.000 0.870 101 V CB 1.341 33.479 31.823 0.524 0.000 0.984 101 V HN 0.802 nan 8.190 nan 0.000 0.451 102 A N 3.950 126.908 122.820 0.230 0.000 2.355 102 A HA 1.025 5.345 4.320 -0.000 0.000 0.317 102 A C 0.156 177.846 177.584 0.176 0.000 1.094 102 A CA 0.108 52.263 52.037 0.196 0.000 0.764 102 A CB 1.752 20.831 19.000 0.131 0.000 1.230 102 A HN 1.284 nan 8.150 nan 0.000 0.448 103 G N -0.689 108.218 108.800 0.179 0.000 2.430 103 G HA2 0.540 4.500 3.960 -0.000 0.000 0.300 103 G HA3 0.540 4.500 3.960 -0.000 0.000 0.300 103 G C -1.913 173.035 174.900 0.079 0.000 1.330 103 G CA -0.244 44.915 45.100 0.099 0.000 0.813 103 G HN 1.199 nan 8.290 nan 0.000 0.487 104 V N 1.483 121.408 119.914 0.019 0.000 2.444 104 V HA 0.347 4.467 4.120 -0.000 0.000 0.294 104 V C 0.746 176.817 176.094 -0.037 0.000 1.022 104 V CA -0.652 61.646 62.300 -0.003 0.000 0.850 104 V CB 1.464 33.274 31.823 -0.021 0.000 0.992 104 V HN 0.766 nan 8.190 nan 0.000 0.426 105 Q N 3.675 123.455 119.800 -0.034 0.000 1.941 105 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 105 Q C 2.175 178.133 176.000 -0.070 0.000 0.982 105 Q CA 1.941 57.694 55.803 -0.083 0.000 0.839 105 Q CB -0.500 28.208 28.738 -0.052 0.000 0.904 105 Q HN 0.980 nan 8.270 nan 0.000 0.427 106 G N 1.393 110.180 108.800 -0.022 0.000 2.509 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G C 0.077 174.959 174.900 -0.030 0.000 1.124 106 G CA 0.171 45.256 45.100 -0.024 0.000 0.776 106 G HN 0.223 nan 8.290 nan 0.000 0.547 107 D N 0.778 121.165 120.400 -0.021 0.000 2.472 107 D HA 0.250 4.890 4.640 -0.000 0.000 0.237 107 D C 0.579 176.873 176.300 -0.010 0.000 1.141 107 D CA 0.348 54.338 54.000 -0.017 0.000 0.875 107 D CB 0.673 41.474 40.800 0.001 0.000 1.192 107 D HN 0.193 nan 8.370 nan 0.000 0.450 108 Q N 0.634 120.412 119.800 -0.036 0.000 2.354 108 Q HA 0.458 4.798 4.340 -0.000 0.000 0.244 108 Q C -0.736 175.281 176.000 0.029 0.000 0.969 108 Q CA -0.088 55.692 55.803 -0.037 0.000 0.885 108 Q CB 0.773 29.444 28.738 -0.111 0.000 1.241 108 Q HN 0.416 nan 8.270 nan 0.000 0.461 109 F N 2.193 122.087 119.950 -0.094 0.000 2.536 109 F HA 0.585 5.112 4.527 -0.000 0.000 0.322 109 F C -1.816 173.931 175.800 -0.089 0.000 1.144 109 F CA -1.049 56.892 58.000 -0.098 0.000 0.924 109 F CB 1.061 40.004 39.000 -0.096 0.000 1.181 109 F HN 0.415 nan 8.300 nan 0.000 0.438 110 L N 7.086 127.908 121.223 -0.669 0.000 2.555 110 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 110 L C -1.305 175.198 176.870 -0.611 0.000 0.972 110 L CA -0.188 54.409 54.840 -0.406 0.000 0.876 110 L CB 1.385 43.329 42.059 -0.191 0.000 1.216 110 L HN 0.754 nan 8.230 nan 0.000 0.415 111 R N 2.765 122.931 120.500 -0.556 0.000 2.740 111 R HA 0.510 4.850 4.340 -0.000 0.000 0.273 111 R C -2.018 174.216 176.300 -0.110 0.000 0.998 111 R CA -0.717 55.033 56.100 -0.583 0.000 0.900 111 R CB 2.060 31.534 30.300 -1.378 0.000 1.223 111 R HN 0.576 nan 8.270 nan 0.000 0.466 112 Y N 2.698 122.893 120.300 -0.176 0.000 2.468 112 Y HA 0.710 5.260 4.550 -0.000 0.000 0.342 112 Y C -1.601 174.295 175.900 -0.007 0.000 1.021 112 Y CA -0.734 57.309 58.100 -0.094 0.000 1.079 112 Y CB 1.982 40.204 38.460 -0.396 0.000 1.226 112 Y HN 0.344 nan 8.280 nan 0.000 0.460 113 V N 6.261 125.920 119.914 -0.426 0.000 2.932 113 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 113 V C -1.774 173.929 176.094 -0.652 0.000 1.147 113 V CA -0.427 61.658 62.300 -0.358 0.000 0.951 113 V CB 1.854 33.508 31.823 -0.281 0.000 1.031 113 V HN 1.062 nan 8.190 nan 0.000 0.426 114 N N 4.345 122.817 118.700 -0.379 0.000 3.091 114 N HA 0.402 5.142 4.740 -0.000 0.000 0.329 114 N C 0.862 176.266 175.510 -0.176 0.000 1.430 114 N CA -0.288 52.588 53.050 -0.291 0.000 0.755 114 N CB 0.703 39.117 38.487 -0.122 0.000 1.626 114 N HN 0.744 nan 8.380 nan 0.000 0.614 115 L N -2.267 118.836 121.223 -0.199 0.000 2.349 115 L HA 0.121 4.461 4.340 -0.000 0.000 0.220 115 L C 0.888 177.651 176.870 -0.177 0.000 1.130 115 L CA 1.349 56.050 54.840 -0.233 0.000 0.791 115 L CB -0.501 41.290 42.059 -0.448 0.000 0.918 115 L HN 0.418 nan 8.230 nan 0.000 0.444 116 L N 0.496 121.652 121.223 -0.111 0.000 2.567 116 L HA 0.303 4.643 4.340 -0.000 0.000 0.225 116 L C 1.650 178.564 176.870 0.074 0.000 1.119 116 L CA 0.554 55.372 54.840 -0.037 0.000 0.871 116 L CB -0.207 41.849 42.059 -0.005 0.000 1.036 116 L HN 0.605 nan 8.230 nan 0.000 0.459 117 G N 0.103 108.934 108.800 0.052 0.000 2.157 117 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 117 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 117 G C 0.283 175.229 174.900 0.077 0.000 0.979 117 G CA 0.051 45.225 45.100 0.122 0.000 0.650 117 G HN 0.087 nan 8.290 nan 0.000 0.529 118 V N 1.776 121.743 119.914 0.088 0.000 2.715 118 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 118 V C 0.971 177.133 176.094 0.113 0.000 1.054 118 V CA 0.920 63.294 62.300 0.123 0.000 1.077 118 V CB 1.285 33.224 31.823 0.195 0.000 0.972 118 V HN 0.998 nan 8.190 nan 0.000 0.484 119 T N 2.419 117.050 114.554 0.128 0.000 2.909 119 T HA 0.831 5.181 4.350 -0.000 0.000 0.299 119 T C -1.142 173.634 174.700 0.127 0.000 1.073 119 T CA -0.679 61.491 62.100 0.118 0.000 0.999 119 T CB 2.052 71.095 68.868 0.293 0.000 1.098 119 T HN 0.884 nan 8.240 nan 0.000 0.477 120 Y N -1.762 118.634 120.300 0.161 0.000 2.662 120 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 120 Y C -1.021 174.836 175.900 -0.073 0.000 1.185 120 Y CA -1.288 56.814 58.100 0.003 0.000 1.074 120 Y CB 0.746 39.176 38.460 -0.050 0.000 1.330 120 Y HN 0.734 nan 8.280 nan 0.000 0.458 121 S N 0.978 116.735 115.700 0.095 0.000 2.566 121 S HA 0.873 5.343 4.470 -0.000 0.000 0.298 121 S C -1.137 173.452 174.600 -0.018 0.000 1.083 121 S CA -0.579 57.591 58.200 -0.050 0.000 0.978 121 S CB 1.828 64.909 63.200 -0.199 0.000 1.073 121 S HN 0.854 nan 8.310 nan 0.000 0.491 122 S N 0.886 116.558 115.700 -0.048 0.000 2.567 122 S HA 0.474 4.944 4.470 -0.000 0.000 0.270 122 S C -2.547 172.019 174.600 -0.057 0.000 1.152 122 S CA -1.004 57.165 58.200 -0.051 0.000 0.835 122 S CB 1.109 64.282 63.200 -0.044 0.000 1.115 122 S HN 0.315 nan 8.310 nan 0.000 0.459 123 P HA 0.018 nan 4.420 nan 0.000 0.221 123 P C 0.201 177.487 177.300 -0.022 0.000 1.145 123 P CA 1.288 64.363 63.100 -0.041 0.000 0.795 123 P CB 0.003 31.684 31.700 -0.032 0.000 0.775 124 T N -3.225 111.318 114.554 -0.019 0.000 2.912 124 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 124 T C -1.017 173.686 174.700 0.005 0.000 1.052 124 T CA -0.843 61.257 62.100 -0.001 0.000 0.996 124 T CB 1.322 70.189 68.868 -0.001 0.000 1.070 124 T HN -0.221 nan 8.240 nan 0.000 0.465 125 L N 1.551 122.794 121.223 0.033 0.000 2.455 125 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 125 L C -0.539 176.381 176.870 0.083 0.000 0.968 125 L CA -1.129 53.752 54.840 0.067 0.000 0.827 125 L CB 2.202 44.330 42.059 0.115 0.000 1.317 125 L HN 1.118 nan 8.230 nan 0.000 0.407 126 A N 0.906 123.775 122.820 0.081 0.000 2.572 126 A HA 0.871 5.191 4.320 -0.000 0.000 0.295 126 A C -0.590 177.071 177.584 0.128 0.000 1.072 126 A CA -0.450 51.644 52.037 0.095 0.000 0.691 126 A CB 2.099 21.128 19.000 0.049 0.000 1.291 126 A HN 0.628 nan 8.150 nan 0.000 0.404 127 T N -1.079 113.579 114.554 0.174 0.000 2.950 127 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 127 T C 1.001 175.793 174.700 0.153 0.000 1.035 127 T CA 0.516 62.748 62.100 0.220 0.000 1.028 127 T CB 1.115 70.140 68.868 0.261 0.000 1.109 127 T HN 2.648 nan 8.240 nan 0.000 0.514 128 G N 1.164 110.048 108.800 0.140 0.000 2.652 128 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.318 128 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.318 128 G C 0.492 175.465 174.900 0.120 0.000 1.295 128 G CA 0.803 45.981 45.100 0.129 0.000 0.999 128 G HN 0.769 nan 8.290 nan 0.000 0.548 129 F N 2.307 122.358 119.950 0.168 0.000 2.154 129 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 129 F C 3.017 178.900 175.800 0.138 0.000 1.087 129 F CA 2.655 60.774 58.000 0.197 0.000 1.274 129 F CB -0.731 38.351 39.000 0.137 0.000 1.009 129 F HN 0.527 nan 8.300 nan 0.000 0.485 130 G N -0.894 108.071 108.800 0.275 0.000 2.462 130 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 130 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 130 G C 1.847 176.789 174.900 0.071 0.000 1.121 130 G CA 0.785 45.978 45.100 0.155 0.000 0.758 130 G HN 0.504 nan 8.290 nan 0.000 0.559 131 A N 0.427 123.238 122.820 -0.015 0.000 1.930 131 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 131 A C 2.068 179.521 177.584 -0.219 0.000 1.175 131 A CA 1.815 53.750 52.037 -0.171 0.000 0.627 131 A CB -0.515 18.293 19.000 -0.320 0.000 0.815 131 A HN 0.529 nan 8.150 nan 0.000 0.443 132 H N -1.676 117.409 119.070 0.026 0.000 2.448 132 H HA 0.217 4.773 4.556 -0.000 0.000 0.292 132 H C 1.932 177.299 175.328 0.065 0.000 1.035 132 H CA 1.536 57.599 56.048 0.025 0.000 1.349 132 H CB 0.044 29.806 29.762 0.000 0.000 1.425 132 H HN 0.409 nan 8.280 nan 0.000 0.539 133 M N -1.053 118.676 119.600 0.215 0.000 2.538 133 M HA 0.266 4.746 4.480 -0.000 0.000 0.259 133 M C 2.167 178.521 176.300 0.090 0.000 1.217 133 M CA 0.528 55.922 55.300 0.157 0.000 1.131 133 M CB 0.651 33.367 32.600 0.193 0.000 1.382 133 M HN 0.279 nan 8.290 nan 0.000 0.520 134 A N 1.025 123.890 122.820 0.076 0.000 1.878 134 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 134 A C 1.813 179.410 177.584 0.021 0.000 1.192 134 A CA 1.206 53.267 52.037 0.039 0.000 0.619 134 A CB -0.590 18.431 19.000 0.035 0.000 0.837 134 A HN 0.369 nan 8.150 nan 0.000 0.446 135 N N 0.340 119.046 118.700 0.010 0.000 2.094 135 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 135 N C -0.810 174.697 175.510 -0.005 0.000 1.023 135 N CA 1.904 54.949 53.050 -0.009 0.000 0.857 135 N CB -1.561 36.902 38.487 -0.041 0.000 1.013 135 N HN 0.301 nan 8.380 nan 0.000 0.426 136 P HA -0.059 nan 4.420 nan 0.000 0.216 136 P C 1.616 178.919 177.300 0.006 0.000 1.150 136 P CA 0.872 63.976 63.100 0.006 0.000 0.837 136 P CB 0.033 31.745 31.700 0.020 0.000 0.786 137 L N -1.724 119.505 121.223 0.011 0.000 2.068 137 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 137 L C 2.394 179.267 176.870 0.004 0.000 1.076 137 L CA 1.118 55.963 54.840 0.008 0.000 0.753 137 L CB -0.978 41.088 42.059 0.011 0.000 0.910 137 L HN -0.067 nan 8.230 nan 0.000 0.439 138 L N -0.427 120.799 121.223 0.004 0.000 2.141 138 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 138 L C 2.626 179.497 176.870 0.002 0.000 1.094 138 L CA 1.081 55.924 54.840 0.005 0.000 0.763 138 L CB -0.491 41.573 42.059 0.008 0.000 0.908 138 L HN 0.227 nan 8.230 nan 0.000 0.437 139 R N 0.176 120.673 120.500 -0.004 0.000 2.235 139 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 139 R C 2.019 178.315 176.300 -0.007 0.000 1.059 139 R CA 0.623 56.717 56.100 -0.010 0.000 0.997 139 R CB -0.020 30.269 30.300 -0.019 0.000 0.884 139 R HN 0.293 nan 8.270 nan 0.000 0.462 140 K N 0.020 120.417 120.400 -0.004 0.000 2.365 140 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 140 K C 0.538 177.137 176.600 -0.001 0.000 1.045 140 K CA 0.378 56.663 56.287 -0.004 0.000 0.962 140 K CB 0.370 32.868 32.500 -0.003 0.000 0.759 140 K HN -0.061 nan 8.250 nan 0.000 0.469 145 K N 1.011 121.426 120.400 0.026 0.000 2.444 145 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 145 K C -0.072 176.549 176.600 0.036 0.000 1.024 145 K CA 0.667 56.970 56.287 0.026 0.000 1.077 145 K CB 0.362 32.871 32.500 0.016 0.000 0.833 145 K HN 0.194 nan 8.250 nan 0.000 0.517 146 T N 1.532 116.121 114.554 0.058 0.000 2.779 146 T HA 0.168 4.518 4.350 -0.000 0.000 0.280 146 T C 0.096 174.863 174.700 0.112 0.000 0.987 146 T CA -0.767 61.377 62.100 0.074 0.000 0.966 146 T CB 1.703 70.623 68.868 0.087 0.000 0.933 146 T HN 0.183 nan 8.240 nan 0.000 0.442 147 T N -0.617 113.967 114.554 0.050 0.000 2.912 147 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 147 T C 1.641 176.249 174.700 -0.154 0.000 0.989 147 T CA -0.853 61.255 62.100 0.012 0.000 0.995 147 T CB 0.747 69.607 68.868 -0.013 0.000 1.077 147 T HN 0.186 nan 8.240 nan 0.000 0.531 148 V N 1.332 121.041 119.914 -0.342 0.000 2.407 148 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 148 V C 2.814 178.706 176.094 -0.336 0.000 1.055 148 V CA 1.691 63.583 62.300 -0.679 0.000 1.049 148 V CB -1.376 30.119 31.823 -0.546 0.000 0.662 148 V HN 0.780 nan 8.190 nan 0.000 0.455 149 Q N 0.309 120.000 119.800 -0.183 0.000 2.016 149 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 149 Q C 2.324 178.272 176.000 -0.088 0.000 0.978 149 Q CA 1.917 57.655 55.803 -0.109 0.000 0.833 149 Q CB -0.881 27.817 28.738 -0.066 0.000 0.895 149 Q HN 0.516 nan 8.270 nan 0.000 0.427 150 V N 1.022 120.893 119.914 -0.072 0.000 2.233 150 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 150 V C 2.200 178.265 176.094 -0.048 0.000 1.050 150 V CA 1.964 64.238 62.300 -0.043 0.000 1.010 150 V CB -1.383 30.428 31.823 -0.021 0.000 0.637 150 V HN 0.464 nan 8.190 nan 0.000 0.444 151 A N -0.332 122.445 122.820 -0.072 0.000 1.859 151 A HA -0.336 3.984 4.320 -0.000 0.000 0.217 151 A C 2.308 179.857 177.584 -0.060 0.000 1.198 151 A CA 2.318 54.323 52.037 -0.053 0.000 0.629 151 A CB -0.748 18.213 19.000 -0.065 0.000 0.830 151 A HN 0.640 nan 8.150 nan 0.000 0.446 152 E N -0.568 119.566 120.200 -0.111 0.000 2.160 152 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 152 E C 2.010 178.594 176.600 -0.026 0.000 0.991 152 E CA 1.375 57.736 56.400 -0.065 0.000 0.810 152 E CB -0.116 29.532 29.700 -0.086 0.000 0.742 152 E HN 0.783 nan 8.360 nan 0.000 0.466 153 E N -0.273 119.908 120.200 -0.032 0.000 2.072 153 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 153 E C 1.953 178.548 176.600 -0.009 0.000 0.985 153 E CA 0.879 57.270 56.400 -0.014 0.000 0.801 153 E CB -0.119 29.571 29.700 -0.017 0.000 0.750 153 E HN 0.324 nan 8.360 nan 0.000 0.452 154 A N 1.575 124.388 122.820 -0.011 0.000 1.883 154 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 154 A C 2.152 179.730 177.584 -0.011 0.000 1.186 154 A CA 1.285 53.317 52.037 -0.007 0.000 0.624 154 A CB -0.568 18.431 19.000 -0.001 0.000 0.822 154 A HN 0.319 nan 8.150 nan 0.000 0.444 155 I N 0.005 120.570 120.570 -0.008 0.000 2.163 155 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 155 I C 2.513 178.604 176.117 -0.043 0.000 1.085 155 I CA 1.352 62.642 61.300 -0.016 0.000 1.347 155 I CB -1.223 36.781 38.000 0.007 0.000 1.044 155 I HN 0.153 nan 8.210 nan 0.000 0.408 156 V N 1.310 121.220 119.914 -0.006 0.000 2.407 156 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 156 V C 2.368 178.432 176.094 -0.050 0.000 1.055 156 V CA 2.003 64.308 62.300 0.007 0.000 1.049 156 V CB -0.947 30.925 31.823 0.082 0.000 0.662 156 V HN 0.535 nan 8.190 nan 0.000 0.455 157 N N 0.596 119.277 118.700 -0.033 0.000 2.142 157 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 157 N C 1.921 177.395 175.510 -0.061 0.000 1.023 157 N CA 1.522 54.550 53.050 -0.036 0.000 0.852 157 N CB -0.013 38.467 38.487 -0.012 0.000 0.998 157 N HN 0.439 nan 8.380 nan 0.000 0.424 158 A N 1.590 124.375 122.820 -0.059 0.000 1.908 158 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 158 A C 2.260 179.778 177.584 -0.109 0.000 1.181 158 A CA 1.257 53.260 52.037 -0.057 0.000 0.627 158 A CB -0.434 18.542 19.000 -0.039 0.000 0.818 158 A HN 0.322 nan 8.150 nan 0.000 0.445 159 M N -0.853 118.625 119.600 -0.204 0.000 2.213 159 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 159 M C 2.191 178.336 176.300 -0.258 0.000 1.062 159 M CA 1.789 56.884 55.300 -0.343 0.000 1.105 159 M CB -1.186 30.945 32.600 -0.780 0.000 1.385 159 M HN 0.628 nan 8.290 nan 0.000 0.417 160 R N 0.236 120.606 120.500 -0.217 0.000 2.066 160 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 160 R C 2.052 178.155 176.300 -0.329 0.000 1.131 160 R CA 1.316 57.261 56.100 -0.258 0.000 0.955 160 R CB -0.151 30.003 30.300 -0.242 0.000 0.851 160 R HN 0.172 nan 8.270 nan 0.000 0.432 161 V N 1.770 121.592 119.914 -0.154 0.000 2.332 161 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 161 V C 2.405 178.504 176.094 0.009 0.000 1.055 161 V CA 1.814 64.116 62.300 0.003 0.000 1.038 161 V CB -0.430 31.425 31.823 0.053 0.000 0.651 161 V HN 0.358 nan 8.190 nan 0.000 0.450 162 L N -1.415 119.792 121.223 -0.025 0.000 2.131 162 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 162 L C 2.485 179.350 176.870 -0.009 0.000 1.092 162 L CA 1.718 56.544 54.840 -0.022 0.000 0.759 162 L CB -0.689 41.361 42.059 -0.015 0.000 0.903 162 L HN 0.395 nan 8.230 nan 0.000 0.435 163 Y N -0.523 119.686 120.300 -0.152 0.000 2.352 163 Y HA -0.245 4.305 4.550 -0.000 0.000 0.292 163 Y C 2.304 178.207 175.900 0.006 0.000 1.136 163 Y CA 1.075 59.113 58.100 -0.104 0.000 1.227 163 Y CB -0.223 38.151 38.460 -0.144 0.000 0.991 163 Y HN 0.057 nan 8.280 nan 0.000 0.545 164 Y N 0.060 120.317 120.300 -0.073 0.000 2.184 164 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 164 Y C 2.250 178.057 175.900 -0.156 0.000 1.129 164 Y CA 1.492 59.503 58.100 -0.150 0.000 1.144 164 Y CB -0.295 38.086 38.460 -0.132 0.000 0.995 164 Y HN -0.014 nan 8.280 nan 0.000 0.513 165 R N -0.490 120.023 120.500 0.022 0.000 2.282 165 R HA 0.087 4.427 4.340 -0.000 0.000 0.195 165 R C -0.262 175.849 176.300 -0.315 0.000 0.909 165 R CA 0.236 56.279 56.100 -0.095 0.000 1.039 165 R CB -0.419 29.854 30.300 -0.045 0.000 1.015 165 R HN 0.168 nan 8.270 nan 0.000 0.513 166 D N 1.025 121.178 120.400 -0.413 0.000 2.347 166 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 166 D C 0.588 176.710 176.300 -0.296 0.000 1.149 166 D CA -0.227 53.372 54.000 -0.668 0.000 0.850 166 D CB 1.475 41.915 40.800 -0.599 0.000 1.061 166 D HN 0.081 nan 8.370 nan 0.000 0.487 167 A N 5.023 127.711 122.820 -0.221 0.000 2.239 167 A HA -0.051 4.269 4.320 -0.000 0.000 0.209 167 A C 1.473 179.052 177.584 -0.008 0.000 1.171 167 A CA 0.581 52.574 52.037 -0.074 0.000 0.768 167 A CB 0.001 18.986 19.000 -0.025 0.000 0.790 167 A HN 0.441 nan 8.150 nan 0.000 0.478 168 R N 0.224 120.726 120.500 0.004 0.000 2.577 168 R HA 0.140 4.480 4.340 -0.000 0.000 0.344 168 R C 0.187 176.541 176.300 0.091 0.000 1.037 168 R CA 0.602 56.745 56.100 0.072 0.000 1.102 168 R CB -0.160 30.212 30.300 0.120 0.000 1.313 168 R HN 0.572 nan 8.270 nan 0.000 0.561 169 S N -0.772 114.976 115.700 0.081 0.000 2.687 169 S HA 0.567 5.037 4.470 -0.000 0.000 0.283 169 S C 0.106 174.850 174.600 0.241 0.000 1.170 169 S CA -0.527 57.760 58.200 0.145 0.000 1.008 169 S CB 2.477 65.763 63.200 0.143 0.000 1.026 169 S HN 0.022 nan 8.310 nan 0.000 0.541 170 S N -0.832 114.999 115.700 0.219 0.000 2.600 170 S HA 0.464 4.934 4.470 -0.000 0.000 0.300 170 S C 0.666 175.231 174.600 -0.058 0.000 1.087 170 S CA -0.916 57.389 58.200 0.174 0.000 0.965 170 S CB 1.690 64.963 63.200 0.121 0.000 1.089 170 S HN 0.856 nan 8.310 nan 0.000 0.496 171 R N 1.584 121.891 120.500 -0.321 0.000 2.153 171 R HA 0.137 4.477 4.340 -0.000 0.000 0.218 171 R C -0.306 175.916 176.300 -0.130 0.000 1.072 171 R CA 0.725 56.423 56.100 -0.669 0.000 0.990 171 R CB -0.181 29.725 30.300 -0.657 0.000 0.889 171 R HN 0.642 nan 8.270 nan 0.000 0.452 172 N N -0.005 118.691 118.700 -0.006 0.000 2.518 172 N HA 0.277 5.017 4.740 -0.000 0.000 0.283 172 N C -1.031 174.609 175.510 0.216 0.000 1.119 172 N CA -0.267 52.824 53.050 0.067 0.000 0.983 172 N CB 1.060 39.559 38.487 0.020 0.000 1.139 172 N HN 0.109 nan 8.380 nan 0.000 0.465 173 F N -2.091 117.832 119.950 -0.046 0.000 2.741 173 F HA 0.700 5.227 4.527 -0.000 0.000 0.313 173 F C -1.176 174.601 175.800 -0.038 0.000 1.153 173 F CA -1.067 56.915 58.000 -0.030 0.000 0.931 173 F CB 0.988 39.964 39.000 -0.041 0.000 1.335 173 F HN 0.203 nan 8.300 nan 0.000 0.460 174 S N 1.603 117.372 115.700 0.115 0.000 2.568 174 S HA 0.834 5.304 4.470 -0.000 0.000 0.302 174 S C -1.432 173.150 174.600 -0.030 0.000 1.082 174 S CA -0.758 57.381 58.200 -0.102 0.000 1.009 174 S CB 1.849 65.004 63.200 -0.075 0.000 1.069 174 S HN 0.845 nan 8.310 nan 0.000 0.500 175 L N 1.619 122.694 121.223 -0.247 0.000 2.445 175 L HA 0.879 5.219 4.340 -0.000 0.000 0.262 175 L C -1.339 175.319 176.870 -0.353 0.000 0.974 175 L CA -0.414 54.340 54.840 -0.143 0.000 0.822 175 L CB 1.620 43.696 42.059 0.029 0.000 1.339 175 L HN 0.810 nan 8.230 nan 0.000 0.409 176 A N 5.206 127.881 122.820 -0.242 0.000 2.475 176 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 176 A C -1.377 176.200 177.584 -0.012 0.000 1.059 176 A CA -0.528 51.392 52.037 -0.194 0.000 0.710 176 A CB 1.488 20.373 19.000 -0.191 0.000 1.288 176 A HN 0.620 nan 8.150 nan 0.000 0.408 177 I N 1.629 122.224 120.570 0.042 0.000 2.465 177 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 177 I C -1.336 174.862 176.117 0.134 0.000 1.014 177 I CA -0.551 60.817 61.300 0.114 0.000 1.093 177 I CB 1.999 40.057 38.000 0.096 0.000 1.267 177 I HN 0.421 nan 8.210 nan 0.000 0.431 178 I N 5.161 125.822 120.570 0.152 0.000 2.405 178 I HA 0.258 4.428 4.170 -0.000 0.000 0.280 178 I C -0.310 175.866 176.117 0.098 0.000 1.027 178 I CA -0.041 61.324 61.300 0.107 0.000 1.161 178 I CB 1.037 39.084 38.000 0.078 0.000 1.300 178 I HN 0.490 nan 8.210 nan 0.000 0.463 179 D N 5.607 126.076 120.400 0.115 0.000 2.192 179 D HA 0.168 4.808 4.640 -0.000 0.000 0.246 179 D C 0.911 177.239 176.300 0.046 0.000 1.042 179 D CA -0.461 53.605 54.000 0.110 0.000 0.847 179 D CB 1.724 42.637 40.800 0.188 0.000 1.186 179 D HN 0.611 nan 8.370 nan 0.000 0.461 180 K N 2.186 122.590 120.400 0.008 0.000 2.519 180 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 180 K C 0.181 176.791 176.600 0.016 0.000 1.041 180 K CA 0.500 56.787 56.287 0.000 0.000 0.954 180 K CB 0.185 32.672 32.500 -0.021 0.000 0.774 180 K HN 0.190 nan 8.250 nan 0.000 0.480 184 L N 1.722 122.985 121.223 0.067 0.000 2.280 184 L HA 0.700 5.040 4.340 -0.000 0.000 0.287 184 L C -0.633 176.301 176.870 0.107 0.000 1.023 184 L CA -0.406 54.490 54.840 0.093 0.000 0.819 184 L CB 1.496 43.613 42.059 0.097 0.000 1.212 184 L HN 0.493 nan 8.230 nan 0.000 0.420 185 T N 5.003 119.624 114.554 0.111 0.000 2.758 185 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 185 T C -0.855 173.930 174.700 0.141 0.000 0.981 185 T CA -0.077 62.087 62.100 0.106 0.000 0.965 185 T CB 0.821 69.726 68.868 0.061 0.000 0.927 185 T HN 0.353 nan 8.240 nan 0.000 0.448 186 F N 4.106 124.065 119.950 0.016 0.000 2.382 186 F HA 0.429 4.956 4.527 -0.000 0.000 0.361 186 F C -0.063 175.735 175.800 -0.004 0.000 1.109 186 F CA -1.080 56.929 58.000 0.014 0.000 1.031 186 F CB 0.752 39.761 39.000 0.015 0.000 1.234 186 F HN 0.316 nan 8.300 nan 0.000 0.445 187 K N 6.256 126.569 120.400 -0.145 0.000 2.234 187 K HA 0.377 4.697 4.320 -0.000 0.000 0.277 187 K C -0.519 175.998 176.600 -0.137 0.000 1.038 187 K CA -0.669 55.563 56.287 -0.092 0.000 0.888 187 K CB 1.671 34.088 32.500 -0.138 0.000 1.091 187 K HN 0.542 nan 8.250 nan 0.000 0.467 188 K N 1.528 121.938 120.400 0.016 0.000 2.185 188 K HA 0.225 4.545 4.320 -0.000 0.000 0.240 188 K C -0.160 176.390 176.600 -0.082 0.000 0.983 188 K CA -0.774 55.527 56.287 0.023 0.000 0.873 188 K CB 1.128 33.726 32.500 0.162 0.000 1.118 188 K HN 0.564 nan 8.250 nan 0.000 0.441 189 N N -0.187 118.454 118.700 -0.099 0.000 2.741 189 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 189 N C -0.981 174.388 175.510 -0.235 0.000 1.112 189 N CA 0.208 53.182 53.050 -0.126 0.000 0.750 189 N CB -1.277 37.171 38.487 -0.066 0.000 1.119 189 N HN 0.215 nan 8.380 nan 0.000 0.561 190 L N 0.599 121.549 121.223 -0.456 0.000 2.476 190 L HA 0.246 4.586 4.340 -0.000 0.000 0.264 190 L C 0.823 177.375 176.870 -0.530 0.000 1.224 190 L CA 0.963 55.416 54.840 -0.643 0.000 0.821 190 L CB 0.329 41.634 42.059 -1.256 0.000 1.101 190 L HN 0.197 nan 8.230 nan 0.000 0.488 191 Q N -0.101 119.533 119.800 -0.278 0.000 2.359 191 Q HA 0.440 4.780 4.340 -0.000 0.000 0.274 191 Q C -1.426 174.639 176.000 0.107 0.000 1.074 191 Q CA -0.917 54.858 55.803 -0.045 0.000 0.810 191 Q CB 2.744 31.450 28.738 -0.054 0.000 1.342 191 Q HN 0.291 nan 8.270 nan 0.000 0.427 192 V N 3.112 123.089 119.914 0.105 0.000 2.572 192 V HA 0.086 4.206 4.120 -0.000 0.000 0.291 192 V C 0.211 176.329 176.094 0.040 0.000 1.039 192 V CA 0.516 62.850 62.300 0.056 0.000 1.055 192 V CB 0.625 32.375 31.823 -0.121 0.000 0.969 192 V HN 0.636 nan 8.190 nan 0.000 0.482 193 E N 3.135 123.371 120.200 0.059 0.000 2.423 193 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 193 E C -0.201 176.447 176.600 0.081 0.000 0.948 193 E CA -0.984 55.458 56.400 0.070 0.000 0.802 193 E CB 1.153 30.886 29.700 0.054 0.000 1.339 193 E HN 0.652 nan 8.360 nan 0.000 0.445 194 N N 0.334 119.093 118.700 0.100 0.000 2.756 194 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 194 N C -0.529 175.068 175.510 0.145 0.000 1.062 194 N CA 0.732 53.847 53.050 0.107 0.000 0.696 194 N CB -1.245 37.287 38.487 0.074 0.000 0.946 194 N HN 0.438 nan 8.380 nan 0.000 0.548 195 M N 0.521 120.250 119.600 0.214 0.000 2.249 195 M HA 0.205 4.685 4.480 -0.000 0.000 0.351 195 M C 0.712 177.163 176.300 0.253 0.000 1.180 195 M CA 0.079 55.556 55.300 0.294 0.000 1.127 195 M CB 1.279 34.155 32.600 0.460 0.000 1.546 195 M HN -0.153 nan 8.290 nan 0.000 0.461 196 K N 1.979 122.462 120.400 0.139 0.000 2.253 196 K HA 0.195 4.515 4.320 -0.000 0.000 0.277 196 K C -0.695 175.876 176.600 -0.049 0.000 1.053 196 K CA 0.108 56.458 56.287 0.105 0.000 0.892 196 K CB 1.110 33.658 32.500 0.079 0.000 1.102 196 K HN 0.740 nan 8.250 nan 0.000 0.469 197 W N 0.635 122.027 121.300 0.154 0.000 2.413 197 W HA 0.023 4.683 4.660 -0.000 0.000 0.288 197 W C 1.445 177.819 176.519 -0.242 0.000 0.958 197 W CA -0.336 56.942 57.345 -0.110 0.000 1.333 197 W CB 0.561 29.990 29.460 -0.051 0.000 1.002 197 W HN 0.693 nan 8.180 nan 0.000 0.562 198 D N 1.546 122.053 120.400 0.178 0.000 2.133 198 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 198 D C 1.833 178.163 176.300 0.050 0.000 0.997 198 D CA 1.947 56.014 54.000 0.112 0.000 0.840 198 D CB -0.070 40.820 40.800 0.149 0.000 0.947 198 D HN 0.235 nan 8.370 nan 0.000 0.452 199 F N 0.618 120.595 119.950 0.045 0.000 2.449 199 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 199 F C 2.078 177.899 175.800 0.035 0.000 1.092 199 F CA 0.598 58.609 58.000 0.019 0.000 1.446 199 F CB -1.079 37.908 39.000 -0.022 0.000 1.084 199 F HN -0.065 nan 8.300 nan 0.000 0.567 200 A N 2.257 124.727 122.820 -0.584 0.000 1.972 200 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 200 A C 2.443 179.956 177.584 -0.118 0.000 1.169 200 A CA 1.811 53.624 52.037 -0.373 0.000 0.635 200 A CB -0.795 18.029 19.000 -0.293 0.000 0.810 200 A HN 0.640 nan 8.150 nan 0.000 0.446 201 K N -0.499 119.861 120.400 -0.067 0.000 2.152 201 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 201 K C 0.728 177.327 176.600 -0.002 0.000 1.048 201 K CA 1.694 57.967 56.287 -0.023 0.000 0.933 201 K CB -0.420 32.078 32.500 -0.004 0.000 0.721 201 K HN 0.310 nan 8.250 nan 0.000 0.447 202 D N 1.108 121.519 120.400 0.018 0.000 2.269 202 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 202 D C 0.772 177.088 176.300 0.027 0.000 0.963 202 D CA 0.617 54.636 54.000 0.032 0.000 0.864 202 D CB 0.016 40.853 40.800 0.061 0.000 0.936 202 D HN 0.288 nan 8.370 nan 0.000 0.505 203 I N 2.679 123.265 120.570 0.026 0.000 2.396 203 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 203 I C 0.510 176.632 176.117 0.008 0.000 1.056 203 I CA -0.145 61.171 61.300 0.027 0.000 1.365 203 I CB 0.483 38.507 38.000 0.041 0.000 1.407 203 I HN -0.199 nan 8.210 nan 0.000 0.509 204 K N 5.173 125.574 120.400 0.001 0.000 2.508 204 K HA 0.760 5.080 4.320 -0.000 0.000 0.260 204 K C -0.136 176.440 176.600 -0.041 0.000 0.949 204 K CA -0.441 55.836 56.287 -0.017 0.000 0.834 204 K CB 1.768 34.252 32.500 -0.027 0.000 1.365 204 K HN 0.726 nan 8.250 nan 0.000 0.437 205 G N 1.494 110.253 108.800 -0.069 0.000 2.752 205 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.234 205 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.234 205 G C -0.363 174.487 174.900 -0.083 0.000 1.367 205 G CA 0.472 45.461 45.100 -0.186 0.000 0.879 205 G HN 1.115 nan 8.290 nan 0.000 0.563 206 Y N -1.848 118.456 120.300 0.006 0.000 2.738 206 Y HA 0.626 5.176 4.550 -0.000 0.000 0.249 206 Y C 1.240 177.145 175.900 0.007 0.000 1.153 206 Y CA 0.069 58.173 58.100 0.008 0.000 1.165 206 Y CB -0.068 38.396 38.460 0.007 0.000 1.235 206 Y HN 1.714 nan 8.280 nan 0.000 0.559 207 G N 0.609 109.398 108.800 -0.019 0.000 4.314 207 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.131 207 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.131 207 G C 0.944 175.817 174.900 -0.046 0.000 1.870 207 G CA 0.307 45.418 45.100 0.019 0.000 0.933 207 G HN 0.357 nan 8.290 nan 0.000 0.294 208 T N -0.760 113.734 114.554 -0.101 0.000 3.015 208 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 208 T C 1.080 175.715 174.700 -0.109 0.000 1.057 208 T CA 1.010 63.061 62.100 -0.082 0.000 1.066 208 T CB 0.287 69.120 68.868 -0.057 0.000 0.959 208 T HN 0.450 nan 8.240 nan 0.000 0.488 209 Q N 1.352 121.042 119.800 -0.183 0.000 2.304 209 Q HA 0.062 4.402 4.340 -0.000 0.000 0.301 209 Q C 0.544 176.485 176.000 -0.097 0.000 1.063 209 Q CA 0.543 56.252 55.803 -0.157 0.000 0.947 209 Q CB 0.569 29.173 28.738 -0.224 0.000 1.201 209 Q HN 0.399 nan 8.270 nan 0.000 0.389 210 K N 3.540 123.899 120.400 -0.069 0.000 2.370 210 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 210 K C 0.611 177.189 176.600 -0.037 0.000 1.070 210 K CA 0.177 56.437 56.287 -0.045 0.000 0.998 210 K CB 0.418 32.898 32.500 -0.034 0.000 0.911 210 K HN 0.656 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.546 120.570 -0.040 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 -0.030 0.000 1.566 211 I CB 0.000 37.985 38.000 -0.026 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494