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 3gua_1_J DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSPMYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRERR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.219 176.300 -0.136 0.000 2.045 -8 D CA 0.000 53.909 54.000 -0.151 0.000 0.868 -8 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 -7 Y N 0.445 120.748 120.300 0.006 0.000 2.314 -7 Y HA 0.062 4.611 4.550 -0.000 0.000 0.293 -7 Y C 2.728 178.634 175.900 0.011 0.000 1.129 -7 Y CA 1.515 59.619 58.100 0.007 0.000 1.201 -7 Y CB 0.138 38.602 38.460 0.006 0.000 0.999 -7 Y HN 0.256 nan 8.280 nan 0.000 0.541 -6 K N 0.691 121.184 120.400 0.156 0.000 2.025 -6 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 -6 K C 1.345 177.988 176.600 0.073 0.000 1.049 -6 K CA 1.807 58.154 56.287 0.100 0.000 0.933 -6 K CB -0.143 32.399 32.500 0.071 0.000 0.714 -6 K HN 0.357 nan 8.250 nan 0.000 0.438 -5 D N -0.322 120.108 120.400 0.049 0.000 2.349 -5 D HA -0.104 4.535 4.640 -0.001 0.000 0.224 -5 D C 0.546 176.868 176.300 0.036 0.000 1.029 -5 D CA 0.442 54.461 54.000 0.032 0.000 0.879 -5 D CB 0.135 40.942 40.800 0.012 0.000 0.906 -5 D HN 0.205 nan 8.370 nan 0.000 0.528 -4 D N 0.782 121.216 120.400 0.056 0.000 2.240 -4 D HA -0.111 4.529 4.640 -0.001 0.000 0.206 -4 D C 1.575 177.925 176.300 0.082 0.000 0.963 -4 D CA 0.460 54.500 54.000 0.067 0.000 0.863 -4 D CB 0.076 40.931 40.800 0.092 0.000 0.973 -4 D HN 0.242 nan 8.370 nan 0.000 0.501 -3 D N 0.767 121.226 120.400 0.098 0.000 2.194 -3 D HA -0.121 4.519 4.640 -0.001 0.000 0.204 -3 D C 0.985 177.349 176.300 0.107 0.000 0.964 -3 D CA 0.627 54.682 54.000 0.092 0.000 0.846 -3 D CB 0.411 41.264 40.800 0.088 0.000 0.962 -3 D HN -0.010 nan 8.370 nan 0.000 0.490 -2 D N 0.745 121.198 120.400 0.089 0.000 2.117 -2 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 -2 D C 2.051 178.390 176.300 0.065 0.000 0.982 -2 D CA 0.798 54.842 54.000 0.072 0.000 0.828 -2 D CB 0.003 40.819 40.800 0.027 0.000 0.967 -2 D HN 0.251 nan 8.370 nan 0.000 0.464 -1 K N 0.347 120.778 120.400 0.052 0.000 2.057 -1 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 -1 K C 2.319 178.955 176.600 0.059 0.000 1.049 -1 K CA 0.408 56.720 56.287 0.042 0.000 0.931 -1 K CB -0.146 32.373 32.500 0.031 0.000 0.714 -1 K HN 0.068 nan 8.250 nan 0.000 0.440 0 L N 0.037 121.302 121.223 0.069 0.000 2.042 0 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 0 L C 2.534 179.463 176.870 0.098 0.000 1.076 0 L CA 1.581 56.459 54.840 0.065 0.000 0.749 0 L CB -0.376 41.714 42.059 0.052 0.000 0.893 0 L HN 0.400 nan 8.230 nan 0.000 0.432 1 H N -0.864 118.209 119.070 0.005 0.000 2.290 1 H HA -0.221 4.335 4.556 -0.000 0.000 0.298 1 H C 2.507 177.835 175.328 0.001 0.000 1.087 1 H CA 1.692 57.741 56.048 0.001 0.000 1.291 1 H CB 0.175 29.940 29.762 0.004 0.000 1.369 1 H HN 0.418 nan 8.280 nan 0.000 0.492 2 S N -0.204 115.594 115.700 0.163 0.000 2.399 2 S HA -0.217 4.253 4.470 -0.001 0.000 0.231 2 S C 2.068 176.708 174.600 0.066 0.000 1.022 2 S CA 1.507 59.750 58.200 0.073 0.000 0.983 2 S CB -0.225 62.985 63.200 0.016 0.000 0.803 2 S HN 0.587 nan 8.310 nan 0.000 0.480 3 Q N 0.805 120.640 119.800 0.058 0.000 2.083 3 Q HA 0.149 4.489 4.340 -0.001 0.000 0.198 3 Q C 2.657 178.666 176.000 0.016 0.000 0.969 3 Q CA 1.280 57.098 55.803 0.025 0.000 0.838 3 Q CB -0.527 28.221 28.738 0.018 0.000 0.900 3 Q HN 0.766 nan 8.270 nan 0.000 0.436 4 A N 1.359 124.199 122.820 0.033 0.000 1.908 4 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 4 A C 1.785 179.381 177.584 0.021 0.000 1.181 4 A CA 1.678 53.721 52.037 0.010 0.000 0.627 4 A CB -0.618 18.372 19.000 -0.016 0.000 0.818 4 A HN 0.312 nan 8.150 nan 0.000 0.445 5 N N -0.345 118.398 118.700 0.072 0.000 2.104 5 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 5 N C 1.625 177.149 175.510 0.024 0.000 1.024 5 N CA 1.638 54.737 53.050 0.082 0.000 0.853 5 N CB -0.506 38.058 38.487 0.128 0.000 1.008 5 N HN 0.446 nan 8.380 nan 0.000 0.424 6 L N 0.838 122.042 121.223 -0.033 0.000 2.056 6 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 6 L C 2.330 179.085 176.870 -0.191 0.000 1.078 6 L CA 1.307 56.059 54.840 -0.145 0.000 0.749 6 L CB -0.801 41.188 42.059 -0.116 0.000 0.901 6 L HN 0.089 nan 8.230 nan 0.000 0.433 7 M N -0.168 119.367 119.600 -0.109 0.000 2.088 7 M HA -0.309 4.171 4.480 -0.001 0.000 0.256 7 M C 2.481 178.727 176.300 -0.090 0.000 1.071 7 M CA 2.426 57.667 55.300 -0.098 0.000 1.097 7 M CB -0.438 32.130 32.600 -0.052 0.000 1.315 7 M HN 0.275 nan 8.290 nan 0.000 0.406 8 R N -0.349 120.130 120.500 -0.035 0.000 2.083 8 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 8 R C 2.154 178.475 176.300 0.035 0.000 1.137 8 R CA 2.059 58.178 56.100 0.031 0.000 0.951 8 R CB -0.661 29.683 30.300 0.074 0.000 0.851 8 R HN 0.531 nan 8.270 nan 0.000 0.434 9 L N 1.257 122.421 121.223 -0.099 0.000 1.994 9 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 9 L C 1.882 178.424 176.870 -0.547 0.000 1.071 9 L CA 1.959 56.464 54.840 -0.558 0.000 0.745 9 L CB -0.411 41.079 42.059 -0.948 0.000 0.892 9 L HN 0.070 nan 8.230 nan 0.000 0.431 10 K N -0.932 119.144 120.400 -0.540 0.000 2.026 10 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 10 K C 2.364 178.875 176.600 -0.147 0.000 1.048 10 K CA 1.603 57.613 56.287 -0.461 0.000 0.929 10 K CB -0.477 31.753 32.500 -0.449 0.000 0.713 10 K HN 0.414 nan 8.250 nan 0.000 0.439 11 S N 0.987 116.641 115.700 -0.076 0.000 2.370 11 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 11 S C 1.442 176.093 174.600 0.086 0.000 1.033 11 S CA 1.783 60.024 58.200 0.068 0.000 1.011 11 S CB -0.287 62.939 63.200 0.043 0.000 0.852 11 S HN 0.201 nan 8.310 nan 0.000 0.457 12 D N 1.069 121.484 120.400 0.025 0.000 2.097 12 D HA 0.006 4.645 4.640 -0.001 0.000 0.197 12 D C 1.980 178.294 176.300 0.023 0.000 0.984 12 D CA 0.886 54.912 54.000 0.044 0.000 0.826 12 D CB -0.434 40.435 40.800 0.115 0.000 0.973 12 D HN 0.372 nan 8.370 nan 0.000 0.460 13 L N -0.169 121.038 121.223 -0.027 0.000 2.093 13 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 13 L C 2.291 179.234 176.870 0.121 0.000 1.085 13 L CA 0.688 55.548 54.840 0.033 0.000 0.755 13 L CB -0.276 41.779 42.059 -0.006 0.000 0.904 13 L HN 0.023 nan 8.230 nan 0.000 0.435 14 F N 0.818 120.761 119.950 -0.013 0.000 2.149 14 F HA -0.099 4.427 4.527 -0.001 0.000 0.294 14 F C 2.153 177.971 175.800 0.029 0.000 1.095 14 F CA 1.374 59.385 58.000 0.018 0.000 1.276 14 F CB -0.418 38.580 39.000 -0.004 0.000 1.023 14 F HN 0.038 nan 8.300 nan 0.000 0.480 15 N N 1.201 119.719 118.700 -0.303 0.000 2.571 15 N HA -0.103 4.637 4.740 -0.001 0.000 0.189 15 N C 0.167 175.554 175.510 -0.205 0.000 1.154 15 N CA 0.166 52.975 53.050 -0.401 0.000 0.907 15 N CB -0.339 38.049 38.487 -0.165 0.000 0.977 15 N HN 0.387 nan 8.380 nan 0.000 0.449 16 R N 1.021 121.457 120.500 -0.106 0.000 2.570 16 R HA 0.104 4.444 4.340 -0.001 0.000 0.277 16 R C 0.239 176.506 176.300 -0.055 0.000 1.039 16 R CA -0.039 56.038 56.100 -0.038 0.000 1.065 16 R CB 0.583 30.896 30.300 0.022 0.000 0.964 16 R HN -0.250 nan 8.270 nan 0.000 0.428 17 S N 3.279 118.957 115.700 -0.037 0.000 2.596 17 S HA 0.136 4.606 4.470 -0.001 0.000 0.260 17 S C -1.596 172.992 174.600 -0.020 0.000 1.336 17 S CA -0.852 57.327 58.200 -0.036 0.000 0.993 17 S CB 0.203 63.386 63.200 -0.028 0.000 0.923 17 S HN 0.811 nan 8.310 nan 0.000 0.567 18 P HA -0.218 nan 4.420 nan 0.000 0.016 18 P C -0.107 177.198 177.300 0.008 0.000 0.704 18 P CA 0.800 63.890 63.100 -0.017 0.000 1.034 18 P CB -1.617 30.062 31.700 -0.035 0.000 1.906 19 M N -3.103 116.501 119.600 0.005 0.000 2.734 19 M HA -0.142 4.337 4.480 -0.001 0.000 0.486 19 M C -0.022 176.362 176.300 0.140 0.000 1.615 19 M CA 0.317 55.647 55.300 0.051 0.000 1.064 19 M CB -1.553 31.037 32.600 -0.017 0.000 1.926 19 M HN -0.008 nan 8.290 nan 0.000 0.505 20 Y N 6.100 126.405 120.300 0.009 0.000 2.800 20 Y HA -0.123 4.427 4.550 -0.001 0.000 0.401 20 Y C -1.592 174.294 175.900 -0.023 0.000 1.040 20 Y CA 0.217 58.306 58.100 -0.018 0.000 1.529 20 Y CB -0.073 38.380 38.460 -0.013 0.000 0.998 20 Y HN 0.733 nan 8.280 nan 0.000 0.517 21 P HA 0.335 nan 4.420 nan 0.000 0.259 21 P C 0.197 177.633 177.300 0.228 0.000 1.530 21 P CA 0.776 64.001 63.100 0.208 0.000 1.022 21 P CB 0.082 31.820 31.700 0.063 0.000 1.514 22 G N 1.888 110.901 108.800 0.356 0.000 2.712 22 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.686 22 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.686 22 G C -3.124 171.746 174.900 -0.051 0.000 1.321 22 G CA -0.973 44.129 45.100 0.003 0.000 0.813 22 G HN 0.114 nan 8.290 nan 0.000 0.599 23 P HA 0.389 nan 4.420 nan 0.000 0.269 23 P C 0.449 177.653 177.300 -0.160 0.000 1.209 23 P CA 0.791 63.693 63.100 -0.330 0.000 0.776 23 P CB 1.054 32.462 31.700 -0.486 0.000 0.876 24 T N -1.695 112.793 114.554 -0.110 0.000 2.838 24 T HA 0.349 4.699 4.350 -0.001 0.000 0.292 24 T C 1.237 175.921 174.700 -0.026 0.000 1.113 24 T CA -0.828 61.261 62.100 -0.018 0.000 1.008 24 T CB 1.259 70.107 68.868 -0.033 0.000 1.259 24 T HN 0.251 nan 8.240 nan 0.000 0.520 25 K N 0.823 121.220 120.400 -0.004 0.000 2.103 25 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 25 K C 0.928 177.479 176.600 -0.081 0.000 1.048 25 K CA 1.630 57.891 56.287 -0.044 0.000 0.930 25 K CB -0.977 31.473 32.500 -0.083 0.000 0.716 25 K HN 0.683 nan 8.250 nan 0.000 0.444 26 D N 0.934 121.287 120.400 -0.078 0.000 2.363 26 D HA -0.071 4.569 4.640 -0.001 0.000 0.220 26 D C -0.135 176.112 176.300 -0.089 0.000 0.994 26 D CA 0.808 54.757 54.000 -0.084 0.000 0.890 26 D CB 0.027 40.781 40.800 -0.076 0.000 0.906 26 D HN 0.295 nan 8.370 nan 0.000 0.530 27 D N 0.227 120.567 120.400 -0.100 0.000 3.060 27 D HA 0.130 4.769 4.640 -0.001 0.000 0.326 27 D C -2.614 173.613 176.300 -0.121 0.000 1.253 27 D CA -1.666 52.259 54.000 -0.126 0.000 0.737 27 D CB 1.105 41.792 40.800 -0.187 0.000 1.260 27 D HN -0.101 nan 8.370 nan 0.000 0.542 28 P HA 0.376 nan 4.420 nan 0.000 0.275 28 P C -0.745 176.524 177.300 -0.051 0.000 1.266 28 P CA -0.735 62.329 63.100 -0.061 0.000 0.793 28 P CB 1.459 33.150 31.700 -0.015 0.000 1.074 29 L N -0.660 120.539 121.223 -0.040 0.000 2.434 29 L HA 0.514 4.854 4.340 -0.001 0.000 0.260 29 L C -0.993 175.899 176.870 0.036 0.000 0.983 29 L CA -0.048 54.790 54.840 -0.004 0.000 0.820 29 L CB 2.239 44.260 42.059 -0.064 0.000 1.361 29 L HN 0.271 nan 8.230 nan 0.000 0.410 30 T N 2.998 117.602 114.554 0.084 0.000 2.786 30 T HA 0.583 4.932 4.350 -0.001 0.000 0.283 30 T C -0.777 174.015 174.700 0.154 0.000 0.992 30 T CA -0.398 61.759 62.100 0.095 0.000 0.954 30 T CB 1.349 70.264 68.868 0.078 0.000 0.934 30 T HN 0.308 nan 8.240 nan 0.000 0.440 31 V N 4.132 124.128 119.914 0.137 0.000 2.370 31 V HA 0.358 4.477 4.120 -0.001 0.000 0.279 31 V C 0.515 176.685 176.094 0.127 0.000 1.029 31 V CA -0.637 61.770 62.300 0.179 0.000 0.870 31 V CB 1.429 33.325 31.823 0.121 0.000 0.984 31 V HN 0.950 nan 8.190 nan 0.000 0.451 32 T N 7.121 121.756 114.554 0.135 0.000 2.771 32 T HA 0.563 4.913 4.350 -0.001 0.000 0.291 32 T C -0.233 174.474 174.700 0.011 0.000 0.954 32 T CA -0.185 61.952 62.100 0.062 0.000 1.045 32 T CB 0.533 69.428 68.868 0.046 0.000 0.917 32 T HN 0.327 nan 8.240 nan 0.000 0.484 33 L N 2.748 123.945 121.223 -0.043 0.000 2.317 33 L HA 0.793 5.132 4.340 -0.001 0.000 0.281 33 L C 0.593 177.335 176.870 -0.214 0.000 1.024 33 L CA -0.678 54.057 54.840 -0.175 0.000 0.810 33 L CB 1.763 43.714 42.059 -0.180 0.000 1.240 33 L HN 0.788 nan 8.230 nan 0.000 0.427 34 G N 1.921 110.488 108.800 -0.388 0.000 2.682 34 G HA2 0.663 4.622 3.960 -0.001 0.000 0.300 34 G HA3 0.663 4.622 3.960 -0.001 0.000 0.300 34 G C -1.751 172.813 174.900 -0.561 0.000 1.391 34 G CA -0.317 44.605 45.100 -0.297 0.000 0.990 34 G HN 0.246 nan 8.290 nan 0.000 0.501 35 F N 0.663 120.535 119.950 -0.130 0.000 2.467 35 F HA 0.495 5.022 4.527 -0.001 0.000 0.336 35 F C 0.571 176.337 175.800 -0.057 0.000 1.123 35 F CA -0.599 57.316 58.000 -0.141 0.000 0.964 35 F CB 2.901 41.730 39.000 -0.286 0.000 1.136 35 F HN 0.213 nan 8.300 nan 0.000 0.447 36 T N 5.111 119.751 114.554 0.144 0.000 2.753 36 T HA 0.349 4.699 4.350 -0.001 0.000 0.297 36 T C -0.717 174.012 174.700 0.049 0.000 0.981 36 T CA -0.353 61.786 62.100 0.065 0.000 0.956 36 T CB 0.470 69.346 68.868 0.014 0.000 0.936 36 T HN 0.313 nan 8.240 nan 0.000 0.463 37 L N 4.309 125.584 121.223 0.088 0.000 2.265 37 L HA 0.357 4.696 4.340 -0.001 0.000 0.288 37 L C 1.113 178.076 176.870 0.155 0.000 1.058 37 L CA 0.395 55.323 54.840 0.148 0.000 0.809 37 L CB 0.878 43.029 42.059 0.153 0.000 1.179 37 L HN 0.636 nan 8.230 nan 0.000 0.429 38 Q N 1.719 121.530 119.800 0.019 0.000 2.200 38 Q HA 0.133 4.473 4.340 -0.001 0.000 0.197 38 Q C -0.445 175.364 176.000 -0.317 0.000 0.953 38 Q CA 0.627 56.344 55.803 -0.144 0.000 0.851 38 Q CB 0.673 29.259 28.738 -0.254 0.000 0.938 38 Q HN 0.700 nan 8.270 nan 0.000 0.488 39 D N -1.025 119.270 120.400 -0.175 0.000 2.803 39 D HA 0.283 4.923 4.640 -0.001 0.000 0.218 39 D C -1.488 174.841 176.300 0.049 0.000 1.245 39 D CA -0.405 53.447 54.000 -0.247 0.000 0.821 39 D CB 1.556 42.251 40.800 -0.174 0.000 1.626 39 D HN -0.012 nan 8.370 nan 0.000 0.487 40 I N 3.882 124.550 120.570 0.163 0.000 2.291 40 I HA 0.136 4.305 4.170 -0.001 0.000 0.292 40 I C 1.402 177.601 176.117 0.137 0.000 1.064 40 I CA -0.529 60.811 61.300 0.067 0.000 1.269 40 I CB 1.465 39.393 38.000 -0.120 0.000 1.418 40 I HN 0.258 nan 8.210 nan 0.000 0.485 41 V N 5.082 125.042 119.914 0.076 0.000 2.446 41 V HA 0.021 4.140 4.120 -0.001 0.000 0.244 41 V C 0.894 177.095 176.094 0.177 0.000 1.039 41 V CA 1.251 63.619 62.300 0.114 0.000 1.045 41 V CB -0.360 31.492 31.823 0.049 0.000 0.681 41 V HN 0.657 nan 8.190 nan 0.000 0.459 42 K N -0.189 120.263 120.400 0.087 0.000 2.525 42 K HA 0.656 4.976 4.320 -0.001 0.000 0.254 42 K C -1.712 174.861 176.600 -0.045 0.000 0.934 42 K CA -0.278 56.065 56.287 0.094 0.000 0.802 42 K CB 2.305 34.840 32.500 0.057 0.000 1.295 42 K HN 0.163 nan 8.250 nan 0.000 0.433 43 A N 3.375 126.199 122.820 0.008 0.000 2.483 43 A HA 0.231 4.551 4.320 -0.001 0.000 0.308 43 A C -1.087 176.520 177.584 0.038 0.000 1.291 43 A CA -0.584 51.422 52.037 -0.051 0.000 0.774 43 A CB 0.651 19.596 19.000 -0.091 0.000 1.134 43 A HN 0.629 nan 8.150 nan 0.000 0.471 44 D N 2.781 123.179 120.400 -0.002 0.000 2.365 44 D HA 0.172 4.811 4.640 -0.001 0.000 0.237 44 D C 1.285 177.587 176.300 0.003 0.000 1.190 44 D CA 0.525 54.531 54.000 0.011 0.000 0.867 44 D CB 1.030 41.829 40.800 -0.003 0.000 1.050 44 D HN 0.448 nan 8.370 nan 0.000 0.491 45 S N 1.391 117.104 115.700 0.022 0.000 2.527 45 S HA -0.108 4.362 4.470 -0.001 0.000 0.222 45 S C 1.619 176.222 174.600 0.005 0.000 0.985 45 S CA 0.470 58.678 58.200 0.013 0.000 0.921 45 S CB -0.080 63.136 63.200 0.027 0.000 0.772 45 S HN 0.349 nan 8.310 nan 0.000 0.529 46 S N 1.285 116.988 115.700 0.006 0.000 2.528 46 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 46 S C 1.512 176.110 174.600 -0.004 0.000 0.985 46 S CA 0.614 58.816 58.200 0.002 0.000 0.914 46 S CB -0.485 62.719 63.200 0.006 0.000 0.776 46 S HN 0.739 nan 8.310 nan 0.000 0.526 47 T N -2.221 112.328 114.554 -0.010 0.000 3.058 47 T HA 0.274 4.623 4.350 -0.001 0.000 0.278 47 T C 0.051 174.733 174.700 -0.030 0.000 0.974 47 T CA -0.331 61.760 62.100 -0.016 0.000 0.893 47 T CB -0.386 68.473 68.868 -0.015 0.000 1.138 47 T HN 0.172 nan 8.240 nan 0.000 0.529 48 N N 2.241 120.920 118.700 -0.036 0.000 2.714 48 N HA -0.132 4.608 4.740 -0.001 0.000 0.253 48 N C -0.886 174.562 175.510 -0.103 0.000 1.024 48 N CA 0.884 53.898 53.050 -0.060 0.000 0.726 48 N CB -1.202 37.256 38.487 -0.048 0.000 0.908 48 N HN 0.759 nan 8.380 nan 0.000 0.542 49 E N -0.493 119.640 120.200 -0.111 0.000 2.222 49 E HA 0.623 4.973 4.350 -0.001 0.000 0.267 49 E C -0.529 175.946 176.600 -0.208 0.000 0.884 49 E CA -0.812 55.492 56.400 -0.160 0.000 0.764 49 E CB 2.322 31.973 29.700 -0.082 0.000 1.169 49 E HN -0.052 nan 8.360 nan 0.000 0.413 50 V N 2.604 122.291 119.914 -0.379 0.000 2.680 50 V HA 0.269 4.389 4.120 -0.001 0.000 0.309 50 V C -1.135 174.864 176.094 -0.158 0.000 1.052 50 V CA -0.873 61.219 62.300 -0.346 0.000 0.908 50 V CB 2.199 33.728 31.823 -0.490 0.000 1.001 50 V HN 0.634 nan 8.190 nan 0.000 0.431 51 D N 4.382 124.753 120.400 -0.049 0.000 2.381 51 D HA 0.594 5.234 4.640 -0.001 0.000 0.235 51 D C -0.590 175.768 176.300 0.096 0.000 1.068 51 D CA -0.034 54.007 54.000 0.067 0.000 0.832 51 D CB 1.478 42.299 40.800 0.034 0.000 1.101 51 D HN 0.271 nan 8.370 nan 0.000 0.515 52 L N 1.353 122.701 121.223 0.208 0.000 2.334 52 L HA 0.642 4.981 4.340 -0.001 0.000 0.273 52 L C -0.378 176.583 176.870 0.151 0.000 1.013 52 L CA -1.259 53.704 54.840 0.205 0.000 0.816 52 L CB 1.886 44.129 42.059 0.306 0.000 1.278 52 L HN -0.011 nan 8.230 nan 0.000 0.431 53 V N 2.694 122.660 119.914 0.087 0.000 2.448 53 V HA 0.514 4.634 4.120 -0.001 0.000 0.295 53 V C -0.932 175.178 176.094 0.027 0.000 1.025 53 V CA -0.494 61.780 62.300 -0.042 0.000 0.859 53 V CB 1.311 33.091 31.823 -0.071 0.000 0.988 53 V HN 0.675 nan 8.190 nan 0.000 0.431 54 Y N 2.469 122.785 120.300 0.027 0.000 2.625 54 Y HA 0.710 5.260 4.550 -0.001 0.000 0.338 54 Y C -1.442 174.544 175.900 0.144 0.000 1.123 54 Y CA -1.955 56.153 58.100 0.014 0.000 1.046 54 Y CB 1.336 39.858 38.460 0.103 0.000 1.299 54 Y HN 0.486 nan 8.280 nan 0.000 0.464 55 Y N 1.024 121.447 120.300 0.204 0.000 2.335 55 Y HA 0.332 4.882 4.550 -0.001 0.000 0.339 55 Y C 0.017 175.971 175.900 0.090 0.000 0.987 55 Y CA -0.961 57.176 58.100 0.062 0.000 1.140 55 Y CB 1.658 40.111 38.460 -0.010 0.000 1.173 55 Y HN 0.630 nan 8.280 nan 0.000 0.486 56 E N 4.810 125.096 120.200 0.143 0.000 2.081 56 E HA 0.081 4.431 4.350 -0.001 0.000 0.276 56 E C -1.034 175.394 176.600 -0.287 0.000 0.950 56 E CA -0.616 55.654 56.400 -0.217 0.000 0.776 56 E CB 1.042 30.677 29.700 -0.109 0.000 1.094 56 E HN 0.653 nan 8.360 nan 0.000 0.402 57 Q N 4.588 124.190 119.800 -0.329 0.000 2.303 57 Q HA 0.198 4.537 4.340 -0.001 0.000 0.257 57 Q C -1.051 174.850 176.000 -0.165 0.000 0.941 57 Q CA -0.436 55.243 55.803 -0.206 0.000 0.931 57 Q CB 1.128 29.783 28.738 -0.138 0.000 1.215 57 Q HN 0.549 nan 8.270 nan 0.000 0.437 58 Q N 3.113 122.893 119.800 -0.033 0.000 2.342 58 Q HA 0.577 4.917 4.340 -0.001 0.000 0.267 58 Q C -1.051 175.098 176.000 0.248 0.000 1.038 58 Q CA -0.728 55.173 55.803 0.163 0.000 0.832 58 Q CB 2.608 31.558 28.738 0.353 0.000 1.323 58 Q HN 0.467 nan 8.270 nan 0.000 0.448 59 R N 1.744 122.433 120.500 0.316 0.000 2.651 59 R HA 0.567 4.907 4.340 -0.001 0.000 0.278 59 R C -1.910 174.652 176.300 0.436 0.000 1.010 59 R CA -0.475 55.738 56.100 0.188 0.000 0.896 59 R CB 1.775 32.099 30.300 0.039 0.000 1.211 59 R HN 0.814 nan 8.270 nan 0.000 0.456 60 W N 1.424 122.752 121.300 0.046 0.000 2.959 60 W HA 0.535 5.194 4.660 -0.001 0.000 0.358 60 W C -1.930 174.612 176.519 0.039 0.000 1.228 60 W CA -0.956 56.426 57.345 0.061 0.000 1.183 60 W CB 0.952 30.491 29.460 0.132 0.000 1.467 60 W HN 0.346 nan 8.180 nan 0.000 0.578 61 K N 1.925 122.448 120.400 0.206 0.000 2.507 61 K HA 0.623 4.943 4.320 -0.001 0.000 0.251 61 K C -1.847 174.848 176.600 0.159 0.000 0.943 61 K CA -0.610 55.712 56.287 0.058 0.000 0.794 61 K CB 1.471 33.976 32.500 0.009 0.000 1.188 61 K HN 0.706 nan 8.250 nan 0.000 0.428 62 L N 3.994 125.304 121.223 0.145 0.000 2.341 62 L HA 0.344 4.684 4.340 -0.001 0.000 0.278 62 L C 0.968 177.910 176.870 0.120 0.000 1.005 62 L CA -1.041 53.922 54.840 0.204 0.000 0.818 62 L CB 1.582 43.840 42.059 0.332 0.000 1.259 62 L HN 0.690 nan 8.230 nan 0.000 0.418 63 N N 0.876 119.627 118.700 0.085 0.000 2.149 63 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 63 N C 1.728 177.293 175.510 0.091 0.000 1.019 63 N CA 1.722 54.805 53.050 0.055 0.000 0.857 63 N CB -0.018 38.480 38.487 0.019 0.000 0.997 63 N HN 0.736 nan 8.380 nan 0.000 0.426 64 S N -0.380 115.398 115.700 0.130 0.000 2.595 64 S HA 0.048 4.518 4.470 -0.001 0.000 0.235 64 S C 1.486 176.207 174.600 0.201 0.000 0.974 64 S CA 0.371 58.667 58.200 0.159 0.000 0.942 64 S CB -0.218 63.100 63.200 0.197 0.000 0.766 64 S HN 0.264 nan 8.310 nan 0.000 0.536 65 L N 0.034 121.379 121.223 0.204 0.000 2.808 65 L HA 0.411 4.750 4.340 -0.001 0.000 0.246 65 L C 0.550 177.606 176.870 0.311 0.000 1.153 65 L CA -0.178 54.823 54.840 0.268 0.000 0.956 65 L CB -0.035 42.159 42.059 0.224 0.000 1.270 65 L HN 0.282 nan 8.230 nan 0.000 0.528 66 M N 0.634 120.345 119.600 0.185 0.000 2.243 66 M HA 0.149 4.629 4.480 -0.001 0.000 0.341 66 M C -0.656 175.817 176.300 0.289 0.000 1.130 66 M CA 0.491 55.849 55.300 0.098 0.000 1.162 66 M CB 0.618 33.245 32.600 0.045 0.000 1.497 66 M HN 0.160 nan 8.290 nan 0.000 0.456 67 W N 1.539 122.892 121.300 0.089 0.000 3.074 67 W HA 0.506 5.166 4.660 -0.000 0.000 0.332 67 W C -1.941 174.679 176.519 0.169 0.000 1.253 67 W CA -1.057 56.343 57.345 0.093 0.000 1.180 67 W CB 0.487 29.896 29.460 -0.086 0.000 1.445 67 W HN 0.414 nan 8.180 nan 0.000 0.573 68 D N 2.155 122.806 120.400 0.418 0.000 2.317 68 D HA 0.389 5.029 4.640 -0.001 0.000 0.234 68 D C -1.541 175.028 176.300 0.448 0.000 1.112 68 D CA -2.563 51.600 54.000 0.272 0.000 0.840 68 D CB 2.069 42.999 40.800 0.216 0.000 1.078 68 D HN 0.055 nan 8.370 nan 0.000 0.486 69 P HA -0.118 nan 4.420 nan 0.000 0.218 69 P C 0.804 178.251 177.300 0.245 0.000 1.146 69 P CA 0.741 64.031 63.100 0.316 0.000 0.813 69 P CB 0.308 32.005 31.700 -0.005 0.000 0.778 70 N N -0.377 118.414 118.700 0.151 0.000 2.223 70 N HA -0.133 4.607 4.740 -0.001 0.000 0.185 70 N C 1.442 176.998 175.510 0.076 0.000 1.016 70 N CA 1.087 54.192 53.050 0.092 0.000 0.863 70 N CB -0.472 38.049 38.487 0.056 0.000 0.983 70 N HN 0.349 nan 8.380 nan 0.000 0.429 71 E N -1.125 119.139 120.200 0.108 0.000 2.371 71 E HA -0.025 4.325 4.350 -0.001 0.000 0.194 71 E C -0.133 176.272 176.600 -0.325 0.000 1.012 71 E CA 0.450 56.789 56.400 -0.102 0.000 0.860 71 E CB 0.146 29.771 29.700 -0.125 0.000 0.811 71 E HN 0.434 nan 8.360 nan 0.000 0.502 72 Y N -0.177 120.183 120.300 0.100 0.000 2.617 72 Y HA 0.312 4.862 4.550 -0.001 0.000 0.328 72 Y C 0.806 176.736 175.900 0.050 0.000 0.946 72 Y CA -0.464 57.660 58.100 0.040 0.000 1.241 72 Y CB 1.142 39.567 38.460 -0.058 0.000 1.226 72 Y HN -0.016 nan 8.280 nan 0.000 0.582 73 G N 1.533 110.405 108.800 0.121 0.000 2.356 73 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.296 73 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.296 73 G C 0.434 175.382 174.900 0.081 0.000 1.022 73 G CA 0.685 45.832 45.100 0.079 0.000 0.961 73 G HN 0.701 nan 8.290 nan 0.000 0.510 74 N N -2.360 116.405 118.700 0.110 0.000 2.713 74 N HA -0.206 4.533 4.740 -0.001 0.000 0.251 74 N C 0.709 176.300 175.510 0.135 0.000 1.117 74 N CA 1.525 54.633 53.050 0.096 0.000 0.770 74 N CB -1.420 37.090 38.487 0.039 0.000 1.137 74 N HN 0.821 nan 8.380 nan 0.000 0.566 75 I N 0.819 121.512 120.570 0.205 0.000 2.668 75 I HA -0.052 4.117 4.170 -0.001 0.000 0.285 75 I C 1.776 178.167 176.117 0.457 0.000 1.168 75 I CA 0.927 62.381 61.300 0.258 0.000 1.424 75 I CB 0.646 38.753 38.000 0.178 0.000 1.377 75 I HN 0.272 nan 8.210 nan 0.000 0.560 76 T N 0.092 114.872 114.554 0.377 0.000 2.971 76 T HA 0.172 4.522 4.350 -0.001 0.000 0.252 76 T C -0.077 174.933 174.700 0.515 0.000 1.022 76 T CA -0.216 62.090 62.100 0.343 0.000 0.980 76 T CB 0.147 69.092 68.868 0.128 0.000 1.044 76 T HN 0.703 nan 8.240 nan 0.000 0.501 77 D N 0.800 121.529 120.400 0.550 0.000 2.706 77 D HA 0.393 5.032 4.640 -0.001 0.000 0.227 77 D C -1.095 175.436 176.300 0.384 0.000 1.233 77 D CA -0.859 53.400 54.000 0.431 0.000 0.768 77 D CB 0.816 41.718 40.800 0.170 0.000 1.490 77 D HN 0.352 nan 8.370 nan 0.000 0.458 78 F N -1.396 118.651 119.950 0.162 0.000 2.613 78 F HA 0.806 5.333 4.527 -0.000 0.000 0.310 78 F C -0.755 175.059 175.800 0.024 0.000 1.085 78 F CA -1.189 56.837 58.000 0.044 0.000 0.945 78 F CB 1.457 40.429 39.000 -0.045 0.000 1.298 78 F HN 0.082 nan 8.300 nan 0.000 0.455 79 R N 1.066 121.651 120.500 0.141 0.000 2.349 79 R HA 0.708 5.047 4.340 -0.001 0.000 0.299 79 R C -0.633 175.758 176.300 0.152 0.000 1.027 79 R CA -0.389 55.738 56.100 0.046 0.000 0.958 79 R CB 1.693 32.017 30.300 0.040 0.000 1.047 79 R HN 0.900 nan 8.270 nan 0.000 0.468 80 T N 0.222 114.815 114.554 0.066 0.000 2.883 80 T HA 0.283 4.633 4.350 -0.001 0.000 0.301 80 T C -0.866 173.843 174.700 0.014 0.000 1.158 80 T CA -0.601 61.560 62.100 0.101 0.000 1.007 80 T CB 1.327 70.332 68.868 0.228 0.000 1.186 80 T HN 0.508 nan 8.240 nan 0.000 0.499 81 S N 1.736 117.438 115.700 0.003 0.000 2.549 81 S HA 0.350 4.819 4.470 -0.001 0.000 0.286 81 S C 1.643 176.199 174.600 -0.073 0.000 1.314 81 S CA 0.197 58.378 58.200 -0.030 0.000 1.062 81 S CB 0.303 63.484 63.200 -0.030 0.000 0.865 81 S HN 0.888 nan 8.310 nan 0.000 0.498 82 A N 4.616 127.351 122.820 -0.142 0.000 2.070 82 A HA 0.134 4.453 4.320 -0.001 0.000 0.220 82 A C 2.215 179.684 177.584 -0.192 0.000 1.159 82 A CA 1.564 53.426 52.037 -0.292 0.000 0.656 82 A CB -1.035 17.612 19.000 -0.588 0.000 0.800 82 A HN 1.269 nan 8.150 nan 0.000 0.453 83 A N -0.504 122.250 122.820 -0.111 0.000 2.167 83 A HA 0.006 4.326 4.320 -0.001 0.000 0.214 83 A C 1.291 178.855 177.584 -0.033 0.000 1.151 83 A CA 1.261 53.256 52.037 -0.070 0.000 0.735 83 A CB -0.228 18.743 19.000 -0.048 0.000 0.802 83 A HN 0.393 nan 8.150 nan 0.000 0.467 84 D N -0.223 120.161 120.400 -0.025 0.000 2.349 84 D HA 0.162 4.802 4.640 -0.001 0.000 0.215 84 D C 0.679 177.025 176.300 0.077 0.000 1.016 84 D CA 0.583 54.590 54.000 0.011 0.000 0.870 84 D CB 0.120 40.919 40.800 -0.002 0.000 0.917 84 D HN 0.720 nan 8.370 nan 0.000 0.524 85 I N -4.729 115.876 120.570 0.058 0.000 3.074 85 I HA 0.467 4.636 4.170 -0.001 0.000 0.310 85 I C -0.804 175.380 176.117 0.111 0.000 1.153 85 I CA -1.554 59.821 61.300 0.124 0.000 0.993 85 I CB 1.794 39.880 38.000 0.144 0.000 1.237 85 I HN -0.246 nan 8.210 nan 0.000 0.443 86 W N 4.085 125.361 121.300 -0.040 0.000 2.181 86 W HA 0.499 5.159 4.660 -0.001 0.000 0.335 86 W C -0.311 176.159 176.519 -0.081 0.000 1.310 86 W CA 0.900 58.171 57.345 -0.123 0.000 1.226 86 W CB 0.863 30.120 29.460 -0.338 0.000 1.155 86 W HN 0.783 nan 8.180 nan 0.000 0.565 87 T N 4.628 118.567 114.554 -1.025 0.000 2.903 87 T HA 0.561 4.911 4.350 -0.001 0.000 0.299 87 T C -2.666 170.867 174.700 -1.944 0.000 1.093 87 T CA -2.121 59.293 62.100 -1.145 0.000 1.002 87 T CB 1.729 70.271 68.868 -0.544 0.000 1.127 87 T HN 0.318 nan 8.240 nan 0.000 0.488 88 P HA 0.259 nan 4.420 nan 0.000 0.277 88 P C -0.451 176.585 177.300 -0.439 0.000 1.240 88 P CA -0.242 62.248 63.100 -1.018 0.000 0.798 88 P CB 0.590 31.940 31.700 -0.583 0.000 0.979 89 D N 1.781 122.099 120.400 -0.136 0.000 3.134 89 D HA 0.066 4.705 4.640 -0.001 0.000 0.248 89 D C 0.143 176.533 176.300 0.149 0.000 1.273 89 D CA -0.319 53.697 54.000 0.027 0.000 0.904 89 D CB -0.580 40.305 40.800 0.141 0.000 1.089 89 D HN 0.082 nan 8.370 nan 0.000 0.478 90 I N 1.666 122.301 120.570 0.108 0.000 2.505 90 I HA 0.089 4.259 4.170 -0.001 0.000 0.287 90 I C 0.520 176.794 176.117 0.262 0.000 1.104 90 I CA 0.223 61.640 61.300 0.195 0.000 1.387 90 I CB -0.128 37.956 38.000 0.139 0.000 1.404 90 I HN -0.009 nan 8.210 nan 0.000 0.528 91 T N 4.674 119.431 114.554 0.338 0.000 2.908 91 T HA 0.676 5.026 4.350 -0.001 0.000 0.290 91 T C 0.116 174.925 174.700 0.182 0.000 1.034 91 T CA -0.715 61.569 62.100 0.306 0.000 1.010 91 T CB 2.122 71.189 68.868 0.333 0.000 1.068 91 T HN 0.652 nan 8.240 nan 0.000 0.481 92 A N 1.038 123.843 122.820 -0.025 0.000 2.409 92 A HA 0.464 4.784 4.320 -0.001 0.000 0.262 92 A C 0.209 177.810 177.584 0.028 0.000 1.113 92 A CA -0.316 51.424 52.037 -0.494 0.000 0.790 92 A CB -0.138 18.521 19.000 -0.568 0.000 1.046 92 A HN 0.885 nan 8.150 nan 0.000 0.496 93 Y N 1.501 121.725 120.300 -0.126 0.000 2.475 93 Y HA 0.000 4.550 4.550 -0.001 0.000 0.289 93 Y C 1.815 177.753 175.900 0.064 0.000 1.121 93 Y CA 0.911 59.060 58.100 0.082 0.000 1.257 93 Y CB -0.141 38.345 38.460 0.044 0.000 1.026 93 Y HN 0.704 nan 8.280 nan 0.000 0.555 94 S N -1.168 114.614 115.700 0.137 0.000 2.751 94 S HA 0.245 4.715 4.470 -0.001 0.000 0.247 94 S C 0.245 174.929 174.600 0.139 0.000 1.103 94 S CA -0.539 57.742 58.200 0.134 0.000 1.090 94 S CB -0.444 62.839 63.200 0.138 0.000 0.928 94 S HN 0.159 nan 8.310 nan 0.000 0.502 95 S N 1.318 117.080 115.700 0.102 0.000 2.593 95 S HA 0.385 4.854 4.470 -0.001 0.000 0.269 95 S C 0.973 175.628 174.600 0.091 0.000 1.334 95 S CA 0.291 58.561 58.200 0.117 0.000 1.015 95 S CB 0.813 64.056 63.200 0.073 0.000 0.912 95 S HN 0.598 nan 8.310 nan 0.000 0.541 96 T N -1.783 112.820 114.554 0.083 0.000 3.040 96 T HA 0.410 4.759 4.350 -0.001 0.000 0.266 96 T C 0.308 175.028 174.700 0.032 0.000 1.005 96 T CA -0.554 61.574 62.100 0.046 0.000 0.906 96 T CB -0.035 68.851 68.868 0.029 0.000 1.082 96 T HN 0.522 nan 8.240 nan 0.000 0.531 97 R N 1.300 121.823 120.500 0.039 0.000 2.707 97 R HA 0.514 4.854 4.340 -0.001 0.000 0.272 97 R C -3.308 173.004 176.300 0.021 0.000 1.011 97 R CA -2.084 54.031 56.100 0.024 0.000 0.893 97 R CB 0.807 31.124 30.300 0.028 0.000 1.233 97 R HN 0.043 nan 8.270 nan 0.000 0.464 98 P HA 0.032 nan 4.420 nan 0.000 0.265 98 P C -0.043 177.266 177.300 0.015 0.000 1.193 98 P CA -0.240 62.858 63.100 -0.004 0.000 0.765 98 P CB 0.436 32.126 31.700 -0.016 0.000 0.823 99 V N 4.077 124.006 119.914 0.026 0.000 2.788 99 V HA -0.089 4.031 4.120 -0.001 0.000 0.307 99 V C 0.771 176.874 176.094 0.015 0.000 1.069 99 V CA 0.639 62.965 62.300 0.043 0.000 1.173 99 V CB -0.078 31.791 31.823 0.077 0.000 0.925 99 V HN 0.519 nan 8.190 nan 0.000 0.492 100 Q N 2.779 122.579 119.800 0.000 0.000 2.307 100 Q HA 0.489 4.829 4.340 -0.001 0.000 0.262 100 Q C -1.016 174.962 176.000 -0.036 0.000 0.961 100 Q CA -0.660 55.133 55.803 -0.016 0.000 0.882 100 Q CB 2.222 30.949 28.738 -0.018 0.000 1.264 100 Q HN 0.579 nan 8.270 nan 0.000 0.446 101 V N 4.770 124.668 119.914 -0.026 0.000 2.432 101 V HA 0.109 4.228 4.120 -0.001 0.000 0.275 101 V C 0.801 176.871 176.094 -0.040 0.000 1.043 101 V CA 0.081 62.360 62.300 -0.035 0.000 0.925 101 V CB 0.946 32.766 31.823 -0.006 0.000 0.985 101 V HN 0.788 nan 8.190 nan 0.000 0.466 102 L N 3.568 124.757 121.223 -0.057 0.000 2.556 102 L HA 0.195 4.535 4.340 -0.001 0.000 0.226 102 L C 1.059 177.899 176.870 -0.050 0.000 1.089 102 L CA 0.291 55.102 54.840 -0.049 0.000 0.864 102 L CB 0.294 42.325 42.059 -0.048 0.000 1.067 102 L HN 0.770 nan 8.230 nan 0.000 0.477 103 S N -1.375 114.287 115.700 -0.063 0.000 2.689 103 S HA 0.687 5.156 4.470 -0.001 0.000 0.306 103 S C -2.665 171.915 174.600 -0.034 0.000 1.104 103 S CA -1.432 56.725 58.200 -0.072 0.000 0.973 103 S CB 1.357 64.474 63.200 -0.138 0.000 1.121 103 S HN -0.221 nan 8.310 nan 0.000 0.523 104 P HA 0.209 nan 4.420 nan 0.000 0.269 104 P C -0.845 176.499 177.300 0.073 0.000 1.215 104 P CA -0.229 62.879 63.100 0.013 0.000 0.780 104 P CB 0.224 31.926 31.700 0.003 0.000 0.898 105 Q N 2.239 122.102 119.800 0.104 0.000 2.835 105 Q HA 0.348 4.688 4.340 -0.001 0.000 0.235 105 Q C -0.314 175.757 176.000 0.119 0.000 1.313 105 Q CA 0.272 56.198 55.803 0.205 0.000 1.053 105 Q CB -0.155 28.651 28.738 0.113 0.000 1.443 105 Q HN 0.468 nan 8.270 nan 0.000 0.576 106 I N 0.496 121.172 120.570 0.177 0.000 2.533 106 I HA 0.618 4.788 4.170 -0.001 0.000 0.290 106 I C -0.396 175.792 176.117 0.119 0.000 1.056 106 I CA -1.028 60.315 61.300 0.072 0.000 1.057 106 I CB 2.098 40.122 38.000 0.040 0.000 1.240 106 I HN 0.259 nan 8.210 nan 0.000 0.423 107 A N 5.535 128.351 122.820 -0.006 0.000 2.322 107 A HA 0.896 5.216 4.320 -0.001 0.000 0.327 107 A C -0.891 176.627 177.584 -0.109 0.000 1.134 107 A CA -0.583 51.440 52.037 -0.024 0.000 0.831 107 A CB 1.661 20.572 19.000 -0.148 0.000 1.288 107 A HN 0.419 nan 8.150 nan 0.000 0.472 108 V N 1.274 121.094 119.914 -0.157 0.000 2.409 108 V HA 0.437 4.557 4.120 -0.001 0.000 0.291 108 V C -0.516 175.381 176.094 -0.328 0.000 1.020 108 V CA -0.459 61.712 62.300 -0.215 0.000 0.848 108 V CB 1.313 33.056 31.823 -0.134 0.000 0.990 108 V HN 0.623 nan 8.190 nan 0.000 0.430 109 V N 4.090 123.695 119.914 -0.516 0.000 2.435 109 V HA 0.573 4.692 4.120 -0.001 0.000 0.290 109 V C 0.334 176.286 176.094 -0.237 0.000 1.030 109 V CA -0.245 61.754 62.300 -0.502 0.000 0.881 109 V CB 1.948 33.285 31.823 -0.809 0.000 0.983 109 V HN 0.936 nan 8.190 nan 0.000 0.445 110 T N 2.054 116.501 114.554 -0.177 0.000 2.940 110 T HA 0.325 4.675 4.350 -0.001 0.000 0.288 110 T C 1.079 175.449 174.700 -0.551 0.000 1.033 110 T CA -0.133 61.851 62.100 -0.193 0.000 1.033 110 T CB 1.287 70.012 68.868 -0.238 0.000 1.079 110 T HN 0.972 nan 8.240 nan 0.000 0.496 111 H N 0.643 119.146 119.070 -0.943 0.000 2.457 111 H HA -0.088 4.468 4.556 -0.001 0.000 0.297 111 H C 1.416 176.214 175.328 -0.884 0.000 1.092 111 H CA 1.797 56.774 56.048 -1.785 0.000 1.309 111 H CB -0.194 28.676 29.762 -1.487 0.000 1.382 111 H HN 0.559 nan 8.280 nan 0.000 0.535 112 D N -0.016 119.792 120.400 -0.986 0.000 2.363 112 D HA 0.030 4.669 4.640 -0.001 0.000 0.226 112 D C 1.693 177.802 176.300 -0.319 0.000 1.020 112 D CA 0.683 54.343 54.000 -0.567 0.000 0.892 112 D CB -0.503 39.978 40.800 -0.531 0.000 0.900 112 D HN 0.706 nan 8.370 nan 0.000 0.531 113 G N 0.084 108.704 108.800 -0.300 0.000 2.157 113 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.239 113 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.239 113 G C 0.260 175.073 174.900 -0.146 0.000 0.982 113 G CA 0.288 45.316 45.100 -0.119 0.000 0.650 113 G HN 0.756 nan 8.290 nan 0.000 0.527 114 S N -0.543 115.018 115.700 -0.232 0.000 2.545 114 S HA 0.734 5.204 4.470 -0.001 0.000 0.275 114 S C 0.064 174.436 174.600 -0.381 0.000 1.299 114 S CA -0.395 57.639 58.200 -0.276 0.000 1.048 114 S CB 2.779 65.837 63.200 -0.236 0.000 0.938 114 S HN 0.978 nan 8.310 nan 0.000 0.496 115 V N 3.920 123.457 119.914 -0.628 0.000 2.581 115 V HA 0.522 4.641 4.120 -0.001 0.000 0.303 115 V C -0.199 175.449 176.094 -0.743 0.000 1.041 115 V CA -0.696 61.129 62.300 -0.791 0.000 0.907 115 V CB 1.690 32.747 31.823 -1.277 0.000 0.994 115 V HN 0.997 nan 8.190 nan 0.000 0.442 116 M N 4.882 124.211 119.600 -0.451 0.000 2.197 116 M HA 0.560 5.039 4.480 -0.001 0.000 0.301 116 M C -2.019 174.247 176.300 -0.058 0.000 0.987 116 M CA -0.519 54.633 55.300 -0.248 0.000 0.921 116 M CB 1.761 34.264 32.600 -0.161 0.000 1.569 116 M HN 0.669 nan 8.290 nan 0.000 0.431 117 F N 6.690 126.557 119.950 -0.139 0.000 2.536 117 F HA 0.600 5.127 4.527 -0.000 0.000 0.322 117 F C -1.504 174.288 175.800 -0.014 0.000 1.144 117 F CA -1.114 56.871 58.000 -0.026 0.000 0.924 117 F CB 1.004 40.092 39.000 0.147 0.000 1.181 117 F HN 0.452 nan 8.300 nan 0.000 0.438 118 I N 8.404 128.781 120.570 -0.323 0.000 2.833 118 I HA 0.250 4.420 4.170 -0.001 0.000 0.286 118 I C -2.486 173.344 176.117 -0.479 0.000 1.287 118 I CA -1.599 59.475 61.300 -0.376 0.000 1.046 118 I CB 0.836 38.705 38.000 -0.219 0.000 1.612 118 I HN 0.314 nan 8.210 nan 0.000 0.585 119 P HA 0.267 nan 4.420 nan 0.000 0.279 119 P C -0.277 176.871 177.300 -0.253 0.000 1.239 119 P CA -0.138 62.691 63.100 -0.451 0.000 0.789 119 P CB 1.523 32.922 31.700 -0.502 0.000 0.933 120 A N 3.861 126.560 122.820 -0.201 0.000 2.331 120 A HA 0.418 4.737 4.320 -0.001 0.000 0.283 120 A C 0.008 177.505 177.584 -0.145 0.000 1.142 120 A CA -0.241 51.757 52.037 -0.065 0.000 0.812 120 A CB 0.226 19.215 19.000 -0.019 0.000 1.074 120 A HN 0.589 nan 8.150 nan 0.000 0.497 121 Q N 0.891 120.512 119.800 -0.298 0.000 2.389 121 Q HA 0.461 4.801 4.340 -0.001 0.000 0.277 121 Q C -0.922 174.825 176.000 -0.421 0.000 1.082 121 Q CA -0.799 54.780 55.803 -0.374 0.000 0.810 121 Q CB 2.856 31.330 28.738 -0.441 0.000 1.374 121 Q HN 0.764 nan 8.270 nan 0.000 0.422 122 R N 1.936 122.313 120.500 -0.205 0.000 2.295 122 R HA 0.494 4.833 4.340 -0.001 0.000 0.324 122 R C -1.577 174.716 176.300 -0.012 0.000 0.968 122 R CA -0.579 55.456 56.100 -0.109 0.000 0.837 122 R CB 0.786 31.057 30.300 -0.048 0.000 1.133 122 R HN 0.564 nan 8.270 nan 0.000 0.450 123 L N 2.808 124.091 121.223 0.101 0.000 2.341 123 L HA 0.434 4.773 4.340 -0.001 0.000 0.278 123 L C -1.056 175.971 176.870 0.261 0.000 1.005 123 L CA 0.029 54.999 54.840 0.217 0.000 0.818 123 L CB 2.270 44.557 42.059 0.379 0.000 1.259 123 L HN 0.475 nan 8.230 nan 0.000 0.418 124 S N 5.508 121.333 115.700 0.208 0.000 2.429 124 S HA 0.699 5.169 4.470 -0.001 0.000 0.302 124 S C -0.767 173.994 174.600 0.267 0.000 1.115 124 S CA -0.363 57.952 58.200 0.193 0.000 1.095 124 S CB 0.163 63.413 63.200 0.083 0.000 0.987 124 S HN 0.505 nan 8.310 nan 0.000 0.474 125 F N 0.391 120.344 119.950 0.005 0.000 2.629 125 F HA 0.691 5.218 4.527 -0.001 0.000 0.316 125 F C -0.672 175.124 175.800 -0.006 0.000 1.081 125 F CA -1.700 56.295 58.000 -0.008 0.000 0.954 125 F CB 0.998 39.980 39.000 -0.031 0.000 1.337 125 F HN 0.231 nan 8.300 nan 0.000 0.474 126 M N 3.248 122.829 119.600 -0.031 0.000 2.307 126 M HA 0.338 4.818 4.480 -0.001 0.000 0.346 126 M C -0.714 175.443 176.300 -0.239 0.000 1.552 126 M CA 0.066 55.299 55.300 -0.113 0.000 1.116 126 M CB 0.358 32.965 32.600 0.011 0.000 1.889 126 M HN 0.732 nan 8.290 nan 0.000 0.460 127 c N 3.666 122.081 118.600 -0.308 0.000 2.989 127 c HA 0.362 4.932 4.570 -0.001 0.000 0.397 127 c C -1.410 172.598 174.090 -0.136 0.000 1.022 127 c CA -0.995 55.179 56.329 -0.259 0.000 1.232 127 c CB 1.412 43.600 42.510 -0.538 0.000 1.638 127 c HN 0.882 nan 8.230 nan 0.000 0.534 128 D N 6.504 126.867 120.400 -0.061 0.000 2.347 128 D HA 0.442 5.081 4.640 -0.001 0.000 0.235 128 D C -1.481 174.800 176.300 -0.031 0.000 1.149 128 D CA -1.765 52.211 54.000 -0.040 0.000 0.850 128 D CB 1.601 42.382 40.800 -0.031 0.000 1.061 128 D HN 0.557 nan 8.370 nan 0.000 0.487 129 P HA 0.095 nan 4.420 nan 0.000 0.253 129 P C -0.230 177.028 177.300 -0.070 0.000 1.459 129 P CA -0.310 62.773 63.100 -0.029 0.000 0.908 129 P CB -0.147 31.584 31.700 0.052 0.000 1.470 130 T N 0.861 115.379 114.554 -0.061 0.000 2.867 130 T HA 0.323 4.672 4.350 -0.001 0.000 0.297 130 T C 1.468 176.117 174.700 -0.085 0.000 0.989 130 T CA 1.540 63.607 62.100 -0.054 0.000 1.159 130 T CB -0.093 68.751 68.868 -0.040 0.000 0.928 130 T HN 0.394 nan 8.240 nan 0.000 0.538 131 G N 2.328 111.087 108.800 -0.069 0.000 2.175 131 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 131 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 131 G C 1.069 175.904 174.900 -0.107 0.000 0.982 131 G CA 0.184 45.237 45.100 -0.078 0.000 0.641 131 G HN 0.687 nan 8.290 nan 0.000 0.527 132 V N 1.819 121.657 119.914 -0.127 0.000 2.594 132 V HA -0.051 4.069 4.120 -0.001 0.000 0.253 132 V C 2.320 178.413 176.094 -0.001 0.000 1.069 132 V CA 2.794 65.020 62.300 -0.124 0.000 1.082 132 V CB -0.193 31.586 31.823 -0.073 0.000 0.680 132 V HN 0.678 nan 8.190 nan 0.000 0.469 133 D N -0.233 120.170 120.400 0.006 0.000 2.349 133 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 133 D C 1.096 177.392 176.300 -0.006 0.000 1.029 133 D CA 0.781 54.788 54.000 0.013 0.000 0.879 133 D CB 0.088 40.897 40.800 0.015 0.000 0.906 133 D HN 0.609 nan 8.370 nan 0.000 0.528 134 S N -0.605 115.082 115.700 -0.022 0.000 2.786 134 S HA 0.260 4.730 4.470 -0.001 0.000 0.307 134 S C 1.006 175.591 174.600 -0.026 0.000 1.121 134 S CA -0.679 57.507 58.200 -0.025 0.000 0.975 134 S CB 2.605 65.786 63.200 -0.032 0.000 1.220 134 S HN -0.009 nan 8.310 nan 0.000 0.550 135 E N 0.264 120.449 120.200 -0.024 0.000 2.076 135 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 135 E C 1.600 178.184 176.600 -0.028 0.000 0.979 135 E CA 1.054 57.442 56.400 -0.020 0.000 0.807 135 E CB -0.136 29.554 29.700 -0.016 0.000 0.761 135 E HN 0.751 nan 8.360 nan 0.000 0.454 136 E N 0.437 120.615 120.200 -0.036 0.000 2.427 136 E HA 0.046 4.395 4.350 -0.001 0.000 0.196 136 E C 1.174 177.733 176.600 -0.070 0.000 1.028 136 E CA 0.756 57.130 56.400 -0.043 0.000 0.864 136 E CB -0.192 29.484 29.700 -0.039 0.000 0.813 136 E HN 0.287 nan 8.360 nan 0.000 0.514 137 G N 1.225 109.971 108.800 -0.090 0.000 2.698 137 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.233 137 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.233 137 G C -0.282 174.475 174.900 -0.237 0.000 1.352 137 G CA 0.061 45.063 45.100 -0.163 0.000 0.879 137 G HN 0.753 nan 8.290 nan 0.000 0.567 138 A N -1.295 121.251 122.820 -0.456 0.000 2.354 138 A HA 0.947 5.267 4.320 -0.001 0.000 0.321 138 A C 0.116 177.464 177.584 -0.393 0.000 1.125 138 A CA 0.579 52.343 52.037 -0.455 0.000 0.799 138 A CB 1.771 20.408 19.000 -0.605 0.000 1.293 138 A HN 1.630 nan 8.150 nan 0.000 0.452 139 T N 0.588 115.047 114.554 -0.158 0.000 2.824 139 T HA 0.556 4.905 4.350 -0.001 0.000 0.282 139 T C -0.780 173.974 174.700 0.090 0.000 0.993 139 T CA -0.215 61.884 62.100 -0.002 0.000 0.967 139 T CB 0.701 69.569 68.868 -0.001 0.000 0.960 139 T HN 0.729 nan 8.240 nan 0.000 0.441 140 c N 2.229 120.959 118.600 0.217 0.000 2.889 140 c HA 1.005 5.574 4.570 -0.001 0.000 0.307 140 c C 0.009 174.234 174.090 0.225 0.000 1.251 140 c CA -0.658 55.814 56.329 0.239 0.000 1.593 140 c CB 1.268 43.967 42.510 0.314 0.000 2.104 140 c HN 1.086 nan 8.230 nan 0.000 0.476 141 A N 0.807 123.764 122.820 0.229 0.000 2.475 141 A HA 0.895 5.214 4.320 -0.001 0.000 0.301 141 A C -1.460 176.194 177.584 0.117 0.000 1.059 141 A CA -0.484 51.627 52.037 0.124 0.000 0.710 141 A CB 1.626 20.666 19.000 0.066 0.000 1.288 141 A HN 1.385 nan 8.150 nan 0.000 0.408 142 V N 1.840 121.698 119.914 -0.093 0.000 2.808 142 V HA 0.541 4.661 4.120 -0.001 0.000 0.308 142 V C -1.153 174.769 176.094 -0.288 0.000 1.099 142 V CA -0.749 61.398 62.300 -0.255 0.000 0.920 142 V CB 2.034 33.442 31.823 -0.693 0.000 1.014 142 V HN 0.904 nan 8.190 nan 0.000 0.425 143 K N 5.604 125.828 120.400 -0.294 0.000 2.172 143 K HA 0.572 4.892 4.320 -0.001 0.000 0.276 143 K C -1.475 174.711 176.600 -0.690 0.000 1.013 143 K CA -0.138 55.961 56.287 -0.313 0.000 0.913 143 K CB 1.585 33.978 32.500 -0.178 0.000 1.055 143 K HN 0.551 nan 8.250 nan 0.000 0.461 144 F N 0.366 120.074 119.950 -0.404 0.000 2.495 144 F HA 0.594 5.121 4.527 -0.001 0.000 0.327 144 F C 0.763 176.329 175.800 -0.389 0.000 1.103 144 F CA -0.281 57.509 58.000 -0.351 0.000 0.949 144 F CB 2.419 41.405 39.000 -0.024 0.000 1.142 144 F HN 0.660 nan 8.300 nan 0.000 0.457 145 G N 0.399 109.096 108.800 -0.172 0.000 2.441 145 G HA2 0.360 4.320 3.960 -0.001 0.000 0.294 145 G HA3 0.360 4.320 3.960 -0.001 0.000 0.294 145 G C -1.580 173.527 174.900 0.345 0.000 1.393 145 G CA -0.904 44.248 45.100 0.088 0.000 0.796 145 G HN 0.600 nan 8.290 nan 0.000 0.494 146 S N -0.628 115.282 115.700 0.350 0.000 2.560 146 S HA 0.118 4.587 4.470 -0.001 0.000 0.284 146 S C 0.958 175.824 174.600 0.444 0.000 1.327 146 S CA 0.025 58.456 58.200 0.386 0.000 1.055 146 S CB 0.295 63.720 63.200 0.376 0.000 0.868 146 S HN 0.572 nan 8.310 nan 0.000 0.506 147 W N 4.030 125.456 121.300 0.211 0.000 2.494 147 W HA 0.025 4.684 4.660 -0.001 0.000 0.286 147 W C 1.223 177.757 176.519 0.026 0.000 1.218 147 W CA 1.367 58.776 57.345 0.107 0.000 1.313 147 W CB 0.089 29.589 29.460 0.066 0.000 1.105 147 W HN 0.715 nan 8.180 nan 0.000 0.561 148 V N -3.539 116.433 119.914 0.096 0.000 3.502 148 V HA 0.263 4.382 4.120 -0.001 0.000 0.288 148 V C -0.591 175.430 176.094 -0.122 0.000 1.461 148 V CA -0.190 62.054 62.300 -0.093 0.000 1.029 148 V CB -0.878 30.858 31.823 -0.146 0.000 0.843 148 V HN -0.080 nan 8.190 nan 0.000 0.438 149 Y N 2.706 123.092 120.300 0.144 0.000 2.330 149 Y HA 0.707 5.257 4.550 -0.001 0.000 0.336 149 Y C 1.107 177.016 175.900 0.016 0.000 1.036 149 Y CA -0.262 57.899 58.100 0.101 0.000 1.125 149 Y CB 1.675 40.212 38.460 0.128 0.000 1.194 149 Y HN 0.311 nan 8.280 nan 0.000 0.469 150 S N 0.847 116.539 115.700 -0.014 0.000 2.634 150 S HA 0.293 4.763 4.470 -0.001 0.000 0.261 150 S C 1.536 175.962 174.600 -0.290 0.000 1.271 150 S CA -0.226 57.620 58.200 -0.591 0.000 0.985 150 S CB 0.964 63.641 63.200 -0.872 0.000 0.968 150 S HN 0.909 nan 8.310 nan 0.000 0.568 151 G N -0.197 108.341 108.800 -0.437 0.000 2.470 151 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.220 151 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.220 151 G C 0.787 175.657 174.900 -0.049 0.000 1.121 151 G CA 0.321 45.291 45.100 -0.216 0.000 0.766 151 G HN 0.610 nan 8.290 nan 0.000 0.553 152 F N 0.721 120.599 119.950 -0.120 0.000 2.502 152 F HA 0.179 4.706 4.527 -0.001 0.000 0.298 152 F C 2.352 178.121 175.800 -0.052 0.000 1.111 152 F CA 0.534 58.491 58.000 -0.071 0.000 1.445 152 F CB 0.078 39.036 39.000 -0.069 0.000 1.081 152 F HN 0.230 nan 8.300 nan 0.000 0.558 153 E N -0.691 119.592 120.200 0.138 0.000 2.207 153 E HA 0.258 4.607 4.350 -0.001 0.000 0.197 153 E C 0.232 176.799 176.600 -0.055 0.000 0.914 153 E CA 0.419 56.844 56.400 0.042 0.000 0.914 153 E CB 0.613 30.390 29.700 0.129 0.000 0.893 153 E HN 0.042 nan 8.360 nan 0.000 0.479 154 I N 1.797 122.355 120.570 -0.020 0.000 2.389 154 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 154 I C -0.889 175.246 176.117 0.031 0.000 0.999 154 I CA -0.884 60.409 61.300 -0.011 0.000 1.129 154 I CB 1.537 39.547 38.000 0.017 0.000 1.288 154 I HN -0.002 nan 8.210 nan 0.000 0.444 155 D N 6.725 127.146 120.400 0.036 0.000 2.193 155 D HA 0.560 5.200 4.640 -0.001 0.000 0.249 155 D C -0.795 175.540 176.300 0.057 0.000 1.034 155 D CA -0.127 53.899 54.000 0.043 0.000 0.902 155 D CB 1.446 42.273 40.800 0.045 0.000 1.182 155 D HN 0.295 nan 8.370 nan 0.000 0.436 156 L N 2.461 123.719 121.223 0.058 0.000 2.334 156 L HA 0.575 4.914 4.340 -0.001 0.000 0.272 156 L C 0.182 177.084 176.870 0.054 0.000 1.020 156 L CA -0.830 54.048 54.840 0.063 0.000 0.812 156 L CB 1.482 43.583 42.059 0.071 0.000 1.264 156 L HN 0.463 nan 8.230 nan 0.000 0.439 157 K N -0.112 120.318 120.400 0.050 0.000 2.575 157 K HA 0.653 4.972 4.320 -0.001 0.000 0.279 157 K C -1.297 175.321 176.600 0.030 0.000 0.969 157 K CA -0.758 55.553 56.287 0.040 0.000 0.868 157 K CB 2.165 34.689 32.500 0.039 0.000 1.457 157 K HN 0.581 nan 8.250 nan 0.000 0.426 158 T N -1.636 112.933 114.554 0.026 0.000 2.932 158 T HA 0.309 4.658 4.350 -0.001 0.000 0.289 158 T C 0.016 174.724 174.700 0.013 0.000 1.039 158 T CA -0.727 61.383 62.100 0.016 0.000 1.024 158 T CB 1.495 70.379 68.868 0.026 0.000 1.090 158 T HN 0.525 nan 8.240 nan 0.000 0.496 159 D N 0.268 120.671 120.400 0.004 0.000 2.249 159 D HA 0.121 4.761 4.640 -0.001 0.000 0.205 159 D C 0.751 177.056 176.300 0.009 0.000 0.962 159 D CA 1.030 55.032 54.000 0.004 0.000 0.860 159 D CB 0.546 41.344 40.800 -0.002 0.000 0.955 159 D HN 0.677 nan 8.370 nan 0.000 0.505 160 T N -1.006 113.555 114.554 0.012 0.000 2.802 160 T HA 0.127 4.476 4.350 -0.001 0.000 0.311 160 T C -0.836 173.877 174.700 0.021 0.000 1.405 160 T CA -0.635 61.474 62.100 0.015 0.000 1.016 160 T CB 1.667 70.543 68.868 0.013 0.000 1.352 160 T HN -0.399 nan 8.240 nan 0.000 0.498 161 D N 0.968 121.380 120.400 0.020 0.000 2.323 161 D HA 0.090 4.730 4.640 -0.001 0.000 0.209 161 D C 0.380 176.692 176.300 0.020 0.000 0.973 161 D CA 0.746 54.758 54.000 0.021 0.000 0.874 161 D CB 0.337 41.147 40.800 0.017 0.000 0.930 161 D HN 0.352 nan 8.370 nan 0.000 0.521 162 Q N 0.929 120.740 119.800 0.018 0.000 2.314 162 Q HA 0.206 4.545 4.340 -0.001 0.000 0.257 162 Q C -0.181 175.834 176.000 0.025 0.000 0.975 162 Q CA -0.353 55.459 55.803 0.015 0.000 0.933 162 Q CB 1.888 30.633 28.738 0.012 0.000 1.195 162 Q HN -0.055 nan 8.270 nan 0.000 0.426 163 V N 2.938 122.866 119.914 0.023 0.000 2.599 163 V HA -0.095 4.024 4.120 -0.001 0.000 0.300 163 V C 0.571 176.684 176.094 0.033 0.000 1.034 163 V CA -0.071 62.252 62.300 0.039 0.000 1.115 163 V CB 0.621 32.449 31.823 0.008 0.000 0.934 163 V HN 0.625 nan 8.190 nan 0.000 0.485 164 D N 4.673 125.101 120.400 0.047 0.000 2.346 164 D HA 0.109 4.748 4.640 -0.001 0.000 0.260 164 D C 0.510 176.838 176.300 0.046 0.000 1.252 164 D CA 0.276 54.301 54.000 0.041 0.000 0.895 164 D CB 0.625 41.451 40.800 0.043 0.000 1.097 164 D HN 0.472 nan 8.370 nan 0.000 0.489 165 L N 2.838 124.085 121.223 0.040 0.000 2.769 165 L HA 0.055 4.395 4.340 -0.001 0.000 0.240 165 L C 1.957 178.879 176.870 0.086 0.000 1.163 165 L CA -0.078 54.798 54.840 0.059 0.000 0.962 165 L CB 0.023 42.083 42.059 0.001 0.000 1.258 165 L HN 0.344 nan 8.230 nan 0.000 0.513 166 S N -2.271 113.467 115.700 0.063 0.000 2.515 166 S HA -0.030 4.440 4.470 -0.001 0.000 0.231 166 S C 1.504 176.145 174.600 0.069 0.000 0.987 166 S CA 0.585 58.821 58.200 0.061 0.000 0.936 166 S CB 0.027 63.254 63.200 0.045 0.000 0.766 166 S HN 0.269 nan 8.310 nan 0.000 0.528 167 S N 0.030 115.770 115.700 0.067 0.000 2.593 167 S HA 0.324 4.793 4.470 -0.001 0.000 0.236 167 S C -0.266 174.370 174.600 0.060 0.000 0.991 167 S CA -0.721 57.502 58.200 0.038 0.000 0.963 167 S CB -0.210 62.967 63.200 -0.039 0.000 0.865 167 S HN 0.629 nan 8.310 nan 0.000 0.488 168 Y N 2.801 123.106 120.300 0.009 0.000 2.620 168 Y HA 0.106 4.655 4.550 -0.001 0.000 0.330 168 Y C 0.140 176.102 175.900 0.104 0.000 1.186 168 Y CA -0.778 57.348 58.100 0.043 0.000 1.467 168 Y CB 0.096 38.578 38.460 0.036 0.000 1.262 168 Y HN 0.277 nan 8.280 nan 0.000 0.550 169 Y N 6.645 126.614 120.300 -0.552 0.000 2.770 169 Y HA 0.103 4.652 4.550 -0.001 0.000 0.342 169 Y C 1.093 176.920 175.900 -0.123 0.000 1.221 169 Y CA -0.339 57.570 58.100 -0.318 0.000 1.560 169 Y CB 0.200 38.435 38.460 -0.375 0.000 1.213 169 Y HN 0.821 nan 8.280 nan 0.000 0.525 170 A N 3.778 126.480 122.820 -0.196 0.000 1.948 170 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 170 A C 1.850 179.182 177.584 -0.420 0.000 1.177 170 A CA 2.113 54.027 52.037 -0.205 0.000 0.636 170 A CB -0.560 18.374 19.000 -0.111 0.000 0.815 170 A HN 0.659 nan 8.150 nan 0.000 0.449 171 S N -0.344 114.739 115.700 -1.027 0.000 2.561 171 S HA 0.272 4.742 4.470 -0.001 0.000 0.245 171 S C 0.489 174.651 174.600 -0.730 0.000 1.001 171 S CA 0.150 57.875 58.200 -0.792 0.000 1.002 171 S CB -0.097 62.748 63.200 -0.591 0.000 0.805 171 S HN 0.562 nan 8.310 nan 0.000 0.458 172 S N 1.652 117.019 115.700 -0.555 0.000 2.576 172 S HA 0.122 4.591 4.470 -0.001 0.000 0.272 172 S C 1.416 176.020 174.600 0.008 0.000 1.352 172 S CA -0.245 57.945 58.200 -0.017 0.000 1.021 172 S CB 0.446 63.714 63.200 0.113 0.000 0.887 172 S HN 0.195 nan 8.310 nan 0.000 0.542 173 K N 1.456 121.872 120.400 0.027 0.000 2.283 173 K HA -0.006 4.314 4.320 -0.001 0.000 0.202 173 K C -0.363 175.998 176.600 -0.399 0.000 1.048 173 K CA 1.172 57.324 56.287 -0.225 0.000 0.948 173 K CB -0.272 32.013 32.500 -0.359 0.000 0.742 173 K HN 0.657 nan 8.250 nan 0.000 0.458 174 Y N 0.911 121.319 120.300 0.179 0.000 2.425 174 Y HA 0.196 4.746 4.550 -0.001 0.000 0.344 174 Y C 0.189 176.251 175.900 0.271 0.000 0.969 174 Y CA -1.409 56.832 58.100 0.236 0.000 1.052 174 Y CB 1.501 40.138 38.460 0.295 0.000 1.215 174 Y HN -0.028 nan 8.280 nan 0.000 0.451 175 E N 2.590 122.978 120.200 0.314 0.000 2.214 175 E HA 0.516 4.866 4.350 -0.001 0.000 0.274 175 E C -1.113 175.519 176.600 0.054 0.000 0.977 175 E CA -0.847 55.651 56.400 0.162 0.000 0.827 175 E CB 1.537 31.292 29.700 0.091 0.000 1.130 175 E HN 0.375 nan 8.360 nan 0.000 0.394 176 I N 3.895 124.341 120.570 -0.206 0.000 2.371 176 I HA 0.040 4.209 4.170 -0.001 0.000 0.290 176 I C 1.030 177.099 176.117 -0.080 0.000 1.028 176 I CA -0.283 60.899 61.300 -0.196 0.000 1.345 176 I CB 0.690 38.424 38.000 -0.444 0.000 1.407 176 I HN 0.800 nan 8.210 nan 0.000 0.501 177 L N 4.298 125.517 121.223 -0.008 0.000 2.253 177 L HA 0.075 4.415 4.340 -0.001 0.000 0.205 177 L C 0.756 177.617 176.870 -0.016 0.000 1.078 177 L CA 0.573 55.409 54.840 -0.008 0.000 0.805 177 L CB -0.077 41.985 42.059 0.005 0.000 0.963 177 L HN 0.801 nan 8.230 nan 0.000 0.459 178 S N -0.998 114.696 115.700 -0.009 0.000 2.552 178 S HA 0.765 5.235 4.470 -0.001 0.000 0.272 178 S C -1.192 173.399 174.600 -0.014 0.000 1.150 178 S CA -0.355 57.836 58.200 -0.015 0.000 0.849 178 S CB 2.320 65.517 63.200 -0.005 0.000 1.113 178 S HN 0.080 nan 8.310 nan 0.000 0.458 179 A N 1.745 124.550 122.820 -0.025 0.000 2.442 179 A HA 0.823 5.142 4.320 -0.001 0.000 0.284 179 A C -0.164 177.405 177.584 -0.024 0.000 1.058 179 A CA -0.213 51.806 52.037 -0.030 0.000 0.738 179 A CB 1.079 20.048 19.000 -0.052 0.000 1.242 179 A HN 1.810 nan 8.150 nan 0.000 0.421 180 T N 0.020 114.559 114.554 -0.025 0.000 2.924 180 T HA 0.758 5.107 4.350 -0.001 0.000 0.291 180 T C -0.709 173.977 174.700 -0.024 0.000 1.045 180 T CA -0.647 61.445 62.100 -0.013 0.000 1.015 180 T CB 1.569 70.435 68.868 -0.003 0.000 1.103 180 T HN 0.863 nan 8.240 nan 0.000 0.496 181 Q N 0.937 120.741 119.800 0.007 0.000 2.290 181 Q HA 0.616 4.955 4.340 -0.001 0.000 0.269 181 Q C -1.421 174.602 176.000 0.038 0.000 1.016 181 Q CA -0.954 54.866 55.803 0.028 0.000 0.754 181 Q CB 1.757 30.559 28.738 0.106 0.000 1.247 181 Q HN 0.685 nan 8.270 nan 0.000 0.451 182 T N 1.209 115.784 114.554 0.035 0.000 2.861 182 T HA 0.440 4.790 4.350 -0.001 0.000 0.287 182 T C -0.646 174.080 174.700 0.044 0.000 1.003 182 T CA -0.845 61.275 62.100 0.035 0.000 0.977 182 T CB 1.885 70.768 68.868 0.025 0.000 0.996 182 T HN 0.574 nan 8.240 nan 0.000 0.448 183 R N 2.035 122.562 120.500 0.044 0.000 2.438 183 R HA 0.315 4.655 4.340 -0.001 0.000 0.287 183 R C -0.639 175.687 176.300 0.044 0.000 1.077 183 R CA -0.166 55.963 56.100 0.047 0.000 1.034 183 R CB 0.524 30.850 30.300 0.044 0.000 0.993 183 R HN 0.653 nan 8.270 nan 0.000 0.459 184 Q N 2.504 122.334 119.800 0.049 0.000 2.356 184 Q HA 0.365 4.704 4.340 -0.001 0.000 0.270 184 Q C -1.373 174.650 176.000 0.040 0.000 1.058 184 Q CA -0.979 54.852 55.803 0.047 0.000 0.802 184 Q CB 3.083 31.852 28.738 0.053 0.000 1.303 184 Q HN 0.371 nan 8.270 nan 0.000 0.444 185 V N 3.120 123.046 119.914 0.021 0.000 2.328 185 V HA 0.244 4.364 4.120 -0.001 0.000 0.278 185 V C -0.316 175.707 176.094 -0.120 0.000 1.021 185 V CA -0.680 61.592 62.300 -0.046 0.000 0.838 185 V CB 1.280 33.086 31.823 -0.027 0.000 0.999 185 V HN 0.650 nan 8.190 nan 0.000 0.447 186 Q N 2.982 122.705 119.800 -0.129 0.000 2.256 186 Q HA 0.512 4.852 4.340 -0.001 0.000 0.257 186 Q C -1.072 174.810 176.000 -0.197 0.000 0.936 186 Q CA -0.465 55.310 55.803 -0.047 0.000 0.903 186 Q CB 2.374 31.259 28.738 0.245 0.000 1.263 186 Q HN 0.785 nan 8.270 nan 0.000 0.440 187 H N 0.946 120.094 119.070 0.130 0.000 2.547 187 H HA 0.425 4.980 4.556 -0.001 0.000 0.342 187 H C -1.139 174.213 175.328 0.041 0.000 1.048 187 H CA -0.300 55.846 56.048 0.163 0.000 1.204 187 H CB 1.063 30.865 29.762 0.067 0.000 1.493 187 H HN 0.463 nan 8.280 nan 0.000 0.511 188 Y N 0.297 120.659 120.300 0.103 0.000 2.429 188 Y HA 0.145 4.695 4.550 -0.001 0.000 0.342 188 Y C 1.209 177.127 175.900 0.030 0.000 1.004 188 Y CA -0.772 57.334 58.100 0.010 0.000 1.075 188 Y CB 2.018 40.417 38.460 -0.102 0.000 1.214 188 Y HN 0.710 nan 8.280 nan 0.000 0.455 189 S N -1.260 114.512 115.700 0.120 0.000 2.481 189 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 189 S C 1.653 176.299 174.600 0.078 0.000 0.996 189 S CA 0.893 59.138 58.200 0.074 0.000 0.942 189 S CB -0.889 62.328 63.200 0.029 0.000 0.768 189 S HN 0.888 nan 8.310 nan 0.000 0.520 190 C N 0.140 119.494 119.300 0.090 0.000 2.450 190 C HA 0.337 4.797 4.460 -0.001 0.000 0.279 190 C C 1.065 176.104 174.990 0.083 0.000 1.335 190 C CA -1.228 57.828 59.018 0.065 0.000 1.749 190 C CB -1.728 26.034 27.740 0.037 0.000 1.963 190 C HN 0.563 nan 8.230 nan 0.000 0.501 191 C N 2.065 121.441 119.300 0.126 0.000 2.381 191 C HA 0.453 4.912 4.460 -0.001 0.000 0.328 191 C C -1.002 174.088 174.990 0.167 0.000 1.190 191 C CA -0.649 58.459 59.018 0.150 0.000 1.369 191 C CB 1.236 29.091 27.740 0.191 0.000 2.029 191 C HN 0.417 nan 8.230 nan 0.000 0.448 192 P HA -0.043 nan 4.420 nan 0.000 0.229 192 P C 0.035 177.383 177.300 0.080 0.000 1.160 192 P CA 1.030 64.208 63.100 0.129 0.000 0.777 192 P CB 0.289 32.069 31.700 0.134 0.000 0.814 193 E N 2.532 122.731 120.200 -0.003 0.000 2.338 193 E HA 0.234 4.583 4.350 -0.001 0.000 0.272 193 E C -2.150 174.228 176.600 -0.369 0.000 1.029 193 E CA -2.473 53.669 56.400 -0.430 0.000 0.872 193 E CB -0.862 28.579 29.700 -0.432 0.000 1.015 193 E HN 0.293 nan 8.360 nan 0.000 0.417 194 P HA 0.150 nan 4.420 nan 0.000 0.279 194 P C -1.179 175.847 177.300 -0.455 0.000 1.252 194 P CA -0.384 62.511 63.100 -0.340 0.000 0.811 194 P CB 0.462 31.976 31.700 -0.310 0.000 1.035 195 Y N 0.658 120.827 120.300 -0.218 0.000 2.409 195 Y HA 0.367 4.917 4.550 -0.001 0.000 0.343 195 Y C 0.568 176.434 175.900 -0.057 0.000 0.973 195 Y CA -0.814 57.209 58.100 -0.128 0.000 1.064 195 Y CB 1.477 39.840 38.460 -0.161 0.000 1.207 195 Y HN 0.121 nan 8.280 nan 0.000 0.452 196 I N 2.779 123.411 120.570 0.103 0.000 2.577 196 I HA 0.438 4.607 4.170 -0.001 0.000 0.305 196 I C -0.460 175.749 176.117 0.153 0.000 0.986 196 I CA -0.868 60.487 61.300 0.092 0.000 1.189 196 I CB 1.463 39.494 38.000 0.052 0.000 1.355 196 I HN 0.747 nan 8.210 nan 0.000 0.476 197 D N 1.964 122.432 120.400 0.113 0.000 2.643 197 D HA 0.538 5.178 4.640 -0.001 0.000 0.283 197 D C -1.425 174.915 176.300 0.067 0.000 1.242 197 D CA -0.571 53.474 54.000 0.075 0.000 0.863 197 D CB 1.731 42.545 40.800 0.022 0.000 1.382 197 D HN 0.119 nan 8.370 nan 0.000 0.444 198 V N 0.960 120.922 119.914 0.079 0.000 2.384 198 V HA 0.467 4.587 4.120 -0.001 0.000 0.287 198 V C -0.604 175.552 176.094 0.102 0.000 1.020 198 V CA -0.814 61.550 62.300 0.108 0.000 0.850 198 V CB 1.132 33.052 31.823 0.161 0.000 0.987 198 V HN 0.634 nan 8.190 nan 0.000 0.436 199 N N 4.207 122.939 118.700 0.053 0.000 2.462 199 N HA 0.317 5.056 4.740 -0.001 0.000 0.242 199 N C -0.867 174.632 175.510 -0.019 0.000 1.010 199 N CA -0.396 52.664 53.050 0.016 0.000 0.939 199 N CB 1.107 39.603 38.487 0.014 0.000 1.127 199 N HN 0.586 nan 8.380 nan 0.000 0.509 200 L N 5.150 126.327 121.223 -0.077 0.000 2.278 200 L HA 0.463 4.802 4.340 -0.001 0.000 0.287 200 L C -1.179 175.615 176.870 -0.126 0.000 1.072 200 L CA -0.314 54.406 54.840 -0.200 0.000 0.819 200 L CB 0.725 42.502 42.059 -0.469 0.000 1.176 200 L HN 0.266 nan 8.230 nan 0.000 0.435 201 V N 6.178 126.047 119.914 -0.075 0.000 2.407 201 V HA 0.510 4.630 4.120 -0.001 0.000 0.291 201 V C -0.400 175.699 176.094 0.007 0.000 1.018 201 V CA -0.681 61.612 62.300 -0.011 0.000 0.842 201 V CB 1.700 33.528 31.823 0.007 0.000 0.996 201 V HN 0.495 nan 8.190 nan 0.000 0.426 202 V N 4.727 124.682 119.914 0.067 0.000 2.448 202 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 202 V C -0.032 176.198 176.094 0.226 0.000 1.025 202 V CA -0.893 61.473 62.300 0.111 0.000 0.859 202 V CB 1.920 33.796 31.823 0.087 0.000 0.988 202 V HN 0.761 nan 8.190 nan 0.000 0.431 203 K N 4.946 125.446 120.400 0.166 0.000 2.265 203 K HA 0.656 4.976 4.320 -0.001 0.000 0.267 203 K C -1.131 175.598 176.600 0.215 0.000 0.994 203 K CA -0.287 56.084 56.287 0.139 0.000 0.860 203 K CB 1.277 33.800 32.500 0.039 0.000 1.099 203 K HN 0.663 nan 8.250 nan 0.000 0.448 204 F N 0.920 120.866 119.950 -0.006 0.000 2.650 204 F HA 0.688 5.214 4.527 -0.001 0.000 0.320 204 F C -0.782 175.056 175.800 0.063 0.000 1.091 204 F CA -1.344 56.668 58.000 0.019 0.000 0.962 204 F CB 1.251 40.266 39.000 0.025 0.000 1.363 204 F HN 0.431 nan 8.300 nan 0.000 0.482 205 R N -0.333 120.292 120.500 0.208 0.000 2.752 205 R HA 0.452 4.792 4.340 -0.001 0.000 0.271 205 R C -1.743 174.731 176.300 0.290 0.000 1.026 205 R CA -1.081 55.100 56.100 0.134 0.000 0.901 205 R CB 1.497 31.815 30.300 0.030 0.000 1.243 205 R HN 0.739 nan 8.270 nan 0.000 0.463 206 E N 1.539 121.853 120.200 0.190 0.000 2.414 206 E HA 0.019 4.368 4.350 -0.001 0.000 0.263 206 E C -0.379 176.228 176.600 0.012 0.000 1.000 206 E CA -0.133 56.293 56.400 0.042 0.000 0.914 206 E CB 0.801 30.494 29.700 -0.012 0.000 0.948 206 E HN 0.254 nan 8.360 nan 0.000 0.444 207 R N 2.309 122.786 120.500 -0.038 0.000 2.640 207 R HA 0.017 4.357 4.340 -0.001 0.000 0.270 207 R C -0.055 176.231 176.300 -0.023 0.000 1.024 207 R CA 0.870 56.959 56.100 -0.018 0.000 1.085 207 R CB 0.466 30.739 30.300 -0.044 0.000 0.963 207 R HN 0.453 nan 8.270 nan 0.000 0.426 208 R N 0.000 120.493 120.500 -0.012 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535