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_G 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 VKFRER 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 0.000 176.220 176.300 -0.133 0.000 2.045 -8 D CA 0.000 53.902 54.000 -0.164 0.000 0.868 -8 D CB 0.000 40.732 40.800 -0.114 0.000 0.688 -7 Y N 0.464 120.766 120.300 0.004 0.000 2.224 -7 Y HA -0.044 4.506 4.550 -0.000 0.000 0.289 -7 Y C 2.820 178.724 175.900 0.007 0.000 1.146 -7 Y CA 1.708 59.810 58.100 0.004 0.000 1.182 -7 Y CB -0.031 38.429 38.460 0.001 0.000 0.983 -7 Y HN 0.225 nan 8.280 nan 0.000 0.524 -6 K N 0.436 120.931 120.400 0.158 0.000 2.002 -6 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 -6 K C 1.495 178.140 176.600 0.075 0.000 1.048 -6 K CA 1.882 58.227 56.287 0.098 0.000 0.930 -6 K CB -0.165 32.378 32.500 0.071 0.000 0.714 -6 K HN 0.402 nan 8.250 nan 0.000 0.438 -5 D N 0.019 120.450 120.400 0.052 0.000 2.347 -5 D HA -0.136 4.503 4.640 -0.001 0.000 0.215 -5 D C 0.958 177.282 176.300 0.040 0.000 0.976 -5 D CA 0.663 54.685 54.000 0.038 0.000 0.884 -5 D CB -0.163 40.647 40.800 0.017 0.000 0.915 -5 D HN 0.190 nan 8.370 nan 0.000 0.526 -4 D N 1.122 121.554 120.400 0.053 0.000 2.103 -4 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 -4 D C 1.554 177.899 176.300 0.074 0.000 0.978 -4 D CA 0.959 54.996 54.000 0.061 0.000 0.829 -4 D CB -0.235 40.617 40.800 0.087 0.000 0.981 -4 D HN 0.213 nan 8.370 nan 0.000 0.464 -3 D N 0.281 120.734 120.400 0.089 0.000 2.178 -3 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 -3 D C 1.385 177.744 176.300 0.099 0.000 0.974 -3 D CA 0.851 54.899 54.000 0.079 0.000 0.841 -3 D CB 0.242 41.083 40.800 0.067 0.000 0.953 -3 D HN -0.060 nan 8.370 nan 0.000 0.478 -2 D N -0.343 120.115 120.400 0.096 0.000 2.183 -2 D HA -0.055 4.585 4.640 -0.001 0.000 0.203 -2 D C 1.813 178.159 176.300 0.077 0.000 0.969 -2 D CA 0.628 54.695 54.000 0.113 0.000 0.842 -2 D CB 0.104 40.953 40.800 0.080 0.000 0.957 -2 D HN 0.276 nan 8.370 nan 0.000 0.484 -1 K N 0.181 120.613 120.400 0.054 0.000 2.103 -1 K HA 0.026 4.346 4.320 -0.001 0.000 0.204 -1 K C 2.279 178.904 176.600 0.042 0.000 1.052 -1 K CA 0.330 56.636 56.287 0.032 0.000 0.945 -1 K CB 0.054 32.568 32.500 0.023 0.000 0.722 -1 K HN 0.086 nan 8.250 nan 0.000 0.443 0 L N 0.295 121.556 121.223 0.062 0.000 2.046 0 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 0 L C 2.652 179.584 176.870 0.103 0.000 1.077 0 L CA 1.479 56.357 54.840 0.063 0.000 0.747 0 L CB -0.528 41.564 42.059 0.056 0.000 0.896 0 L HN 0.404 nan 8.230 nan 0.000 0.432 1 H N -0.704 118.367 119.070 0.001 0.000 2.290 1 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 1 H C 2.513 177.839 175.328 -0.003 0.000 1.087 1 H CA 1.608 57.654 56.048 -0.002 0.000 1.291 1 H CB 0.249 30.012 29.762 0.002 0.000 1.369 1 H HN 0.370 nan 8.280 nan 0.000 0.492 2 S N -0.196 115.477 115.700 -0.044 0.000 2.402 2 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 2 S C 2.073 176.650 174.600 -0.038 0.000 1.021 2 S CA 1.354 59.484 58.200 -0.116 0.000 0.974 2 S CB -0.191 62.948 63.200 -0.103 0.000 0.800 2 S HN 0.575 nan 8.310 nan 0.000 0.484 3 Q N 0.716 120.514 119.800 -0.004 0.000 2.046 3 Q HA 0.072 4.411 4.340 -0.001 0.000 0.200 3 Q C 2.674 178.668 176.000 -0.012 0.000 0.975 3 Q CA 1.458 57.254 55.803 -0.010 0.000 0.836 3 Q CB -0.564 28.173 28.738 -0.001 0.000 0.896 3 Q HN 0.764 nan 8.270 nan 0.000 0.428 4 A N 1.413 124.246 122.820 0.021 0.000 1.892 4 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 4 A C 1.786 179.381 177.584 0.019 0.000 1.188 4 A CA 1.869 53.921 52.037 0.025 0.000 0.631 4 A CB -0.733 18.303 19.000 0.061 0.000 0.822 4 A HN 0.328 nan 8.150 nan 0.000 0.447 5 N N -0.368 118.355 118.700 0.039 0.000 2.069 5 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 5 N C 1.576 177.077 175.510 -0.016 0.000 1.031 5 N CA 1.578 54.648 53.050 0.033 0.000 0.852 5 N CB -0.588 37.906 38.487 0.012 0.000 1.018 5 N HN 0.398 nan 8.380 nan 0.000 0.423 6 L N 0.814 121.994 121.223 -0.071 0.000 2.056 6 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 6 L C 2.096 178.839 176.870 -0.212 0.000 1.078 6 L CA 1.391 56.130 54.840 -0.168 0.000 0.749 6 L CB -0.561 41.417 42.059 -0.134 0.000 0.901 6 L HN 0.111 nan 8.230 nan 0.000 0.433 7 M N -0.925 118.596 119.600 -0.131 0.000 2.108 7 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 7 M C 2.472 178.699 176.300 -0.122 0.000 1.066 7 M CA 1.608 56.829 55.300 -0.132 0.000 1.107 7 M CB -1.018 31.532 32.600 -0.084 0.000 1.356 7 M HN 0.291 nan 8.290 nan 0.000 0.406 8 R N 0.231 120.697 120.500 -0.057 0.000 2.080 8 R HA -0.210 4.130 4.340 -0.001 0.000 0.236 8 R C 2.201 178.511 176.300 0.017 0.000 1.137 8 R CA 1.583 57.692 56.100 0.015 0.000 0.943 8 R CB -0.483 29.860 30.300 0.071 0.000 0.846 8 R HN 0.235 nan 8.270 nan 0.000 0.431 9 L N 1.415 122.577 121.223 -0.100 0.000 1.989 9 L HA -0.182 4.158 4.340 -0.001 0.000 0.211 9 L C 1.779 178.314 176.870 -0.558 0.000 1.071 9 L CA 1.943 56.452 54.840 -0.552 0.000 0.749 9 L CB -0.514 40.991 42.059 -0.924 0.000 0.890 9 L HN 0.102 nan 8.230 nan 0.000 0.431 10 K N -0.809 119.261 120.400 -0.551 0.000 2.026 10 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 10 K C 2.319 178.792 176.600 -0.212 0.000 1.048 10 K CA 1.587 57.575 56.287 -0.497 0.000 0.929 10 K CB -0.386 31.826 32.500 -0.480 0.000 0.713 10 K HN 0.528 nan 8.250 nan 0.000 0.439 11 S N 1.460 117.065 115.700 -0.158 0.000 2.370 11 S HA -0.198 4.272 4.470 -0.001 0.000 0.226 11 S C 1.531 176.161 174.600 0.049 0.000 1.033 11 S CA 1.821 59.986 58.200 -0.058 0.000 1.011 11 S CB -0.259 62.904 63.200 -0.062 0.000 0.852 11 S HN 0.167 nan 8.310 nan 0.000 0.457 12 D N 1.266 121.678 120.400 0.019 0.000 2.117 12 D HA -0.003 4.637 4.640 -0.001 0.000 0.197 12 D C 2.023 178.361 176.300 0.063 0.000 0.987 12 D CA 1.042 55.083 54.000 0.069 0.000 0.829 12 D CB -0.486 40.392 40.800 0.129 0.000 0.961 12 D HN 0.392 nan 8.370 nan 0.000 0.460 13 L N -0.271 120.946 121.223 -0.011 0.000 2.046 13 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 13 L C 2.357 179.312 176.870 0.141 0.000 1.077 13 L CA 0.901 55.768 54.840 0.045 0.000 0.747 13 L CB -0.343 41.708 42.059 -0.014 0.000 0.896 13 L HN 0.042 nan 8.230 nan 0.000 0.432 14 F N 0.580 120.524 119.950 -0.010 0.000 2.128 14 F HA -0.118 4.409 4.527 -0.001 0.000 0.295 14 F C 2.172 177.991 175.800 0.033 0.000 1.100 14 F CA 1.345 59.358 58.000 0.022 0.000 1.260 14 F CB -0.176 38.823 39.000 -0.002 0.000 1.009 14 F HN 0.043 nan 8.300 nan 0.000 0.476 15 N N 1.245 120.162 118.700 0.361 0.000 2.521 15 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 15 N C 0.067 175.616 175.510 0.064 0.000 1.146 15 N CA 0.059 53.229 53.050 0.199 0.000 0.893 15 N CB -0.297 38.347 38.487 0.261 0.000 0.975 15 N HN 0.388 nan 8.380 nan 0.000 0.451 16 R N 0.868 121.398 120.500 0.051 0.000 2.570 16 R HA 0.135 4.474 4.340 -0.001 0.000 0.277 16 R C 0.238 176.546 176.300 0.013 0.000 1.039 16 R CA -0.111 56.016 56.100 0.046 0.000 1.065 16 R CB 0.659 30.998 30.300 0.065 0.000 0.964 16 R HN -0.254 nan 8.270 nan 0.000 0.428 17 S N 3.257 118.968 115.700 0.018 0.000 2.596 17 S HA 0.137 4.607 4.470 -0.001 0.000 0.260 17 S C -1.573 173.026 174.600 -0.002 0.000 1.336 17 S CA -0.845 57.357 58.200 0.004 0.000 0.993 17 S CB 0.185 63.391 63.200 0.009 0.000 0.923 17 S HN 0.812 nan 8.310 nan 0.000 0.567 18 P HA -0.221 nan 4.420 nan 0.000 0.016 18 P C -0.088 177.208 177.300 -0.008 0.000 0.704 18 P CA 0.860 63.949 63.100 -0.018 0.000 1.034 18 P CB -1.626 30.051 31.700 -0.037 0.000 1.906 19 M N -3.265 116.326 119.600 -0.015 0.000 2.621 19 M HA -0.150 4.329 4.480 -0.001 0.000 0.511 19 M C -0.015 176.331 176.300 0.077 0.000 1.534 19 M CA 0.345 55.640 55.300 -0.009 0.000 0.989 19 M CB -1.567 30.958 32.600 -0.125 0.000 1.872 19 M HN -0.015 nan 8.290 nan 0.000 0.513 20 Y N 6.130 126.403 120.300 -0.044 0.000 2.839 20 Y HA -0.117 4.433 4.550 -0.001 0.000 0.397 20 Y C -1.606 174.254 175.900 -0.067 0.000 1.089 20 Y CA 0.119 58.182 58.100 -0.062 0.000 1.553 20 Y CB -0.104 38.322 38.460 -0.057 0.000 1.015 20 Y HN 0.730 nan 8.280 nan 0.000 0.528 21 P HA 0.337 nan 4.420 nan 0.000 0.254 21 P C 0.204 177.636 177.300 0.220 0.000 1.620 21 P CA 0.774 63.994 63.100 0.201 0.000 1.050 21 P CB 0.060 31.799 31.700 0.066 0.000 1.539 22 G N 1.852 110.847 108.800 0.325 0.000 2.712 22 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.686 22 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.686 22 G C -3.126 171.763 174.900 -0.017 0.000 1.321 22 G CA -0.978 44.098 45.100 -0.040 0.000 0.813 22 G HN 0.122 nan 8.290 nan 0.000 0.599 23 P HA 0.397 nan 4.420 nan 0.000 0.269 23 P C 0.457 177.661 177.300 -0.159 0.000 1.209 23 P CA 0.804 63.707 63.100 -0.329 0.000 0.776 23 P CB 1.127 32.528 31.700 -0.499 0.000 0.876 24 T N -1.859 112.634 114.554 -0.102 0.000 2.804 24 T HA 0.376 4.725 4.350 -0.001 0.000 0.290 24 T C 1.088 175.777 174.700 -0.019 0.000 1.099 24 T CA -0.821 61.274 62.100 -0.008 0.000 1.011 24 T CB 1.457 70.312 68.868 -0.021 0.000 1.291 24 T HN 0.130 nan 8.240 nan 0.000 0.523 25 K N 0.281 120.681 120.400 0.001 0.000 2.032 25 K HA -0.092 4.227 4.320 -0.001 0.000 0.209 25 K C 1.427 177.980 176.600 -0.078 0.000 1.048 25 K CA 2.007 58.270 56.287 -0.040 0.000 0.927 25 K CB -0.183 32.275 32.500 -0.069 0.000 0.712 25 K HN 0.573 nan 8.250 nan 0.000 0.441 26 D N 0.305 120.660 120.400 -0.075 0.000 2.363 26 D HA -0.091 4.549 4.640 -0.001 0.000 0.220 26 D C 0.111 176.359 176.300 -0.087 0.000 0.994 26 D CA 0.927 54.878 54.000 -0.081 0.000 0.890 26 D CB 0.138 40.894 40.800 -0.073 0.000 0.906 26 D HN 0.155 nan 8.370 nan 0.000 0.530 27 D N 0.224 120.566 120.400 -0.096 0.000 2.945 27 D HA 0.132 4.771 4.640 -0.001 0.000 0.340 27 D C -2.579 173.650 176.300 -0.118 0.000 1.240 27 D CA -1.720 52.206 54.000 -0.124 0.000 0.749 27 D CB 1.086 41.775 40.800 -0.185 0.000 1.217 27 D HN -0.094 nan 8.370 nan 0.000 0.514 28 P HA 0.348 nan 4.420 nan 0.000 0.275 28 P C -0.720 176.550 177.300 -0.049 0.000 1.266 28 P CA -0.715 62.352 63.100 -0.056 0.000 0.793 28 P CB 1.446 33.141 31.700 -0.008 0.000 1.074 29 L N -0.665 120.537 121.223 -0.036 0.000 2.466 29 L HA 0.499 4.839 4.340 -0.001 0.000 0.258 29 L C -0.992 175.904 176.870 0.043 0.000 0.973 29 L CA -0.042 54.798 54.840 0.000 0.000 0.826 29 L CB 2.233 44.257 42.059 -0.058 0.000 1.372 29 L HN 0.275 nan 8.230 nan 0.000 0.409 30 T N 3.068 117.676 114.554 0.090 0.000 2.770 30 T HA 0.626 4.975 4.350 -0.001 0.000 0.283 30 T C -0.759 174.037 174.700 0.160 0.000 0.988 30 T CA -0.419 61.742 62.100 0.101 0.000 0.957 30 T CB 1.445 70.362 68.868 0.081 0.000 0.930 30 T HN 0.318 nan 8.240 nan 0.000 0.443 31 V N 3.804 123.804 119.914 0.144 0.000 2.435 31 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 31 V C 0.411 176.583 176.094 0.129 0.000 1.030 31 V CA -0.674 61.737 62.300 0.185 0.000 0.881 31 V CB 1.702 33.604 31.823 0.131 0.000 0.983 31 V HN 0.961 nan 8.190 nan 0.000 0.445 32 T N 6.757 121.393 114.554 0.136 0.000 2.767 32 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 32 T C -0.305 174.404 174.700 0.014 0.000 0.963 32 T CA -0.234 61.904 62.100 0.062 0.000 1.019 32 T CB 0.704 69.600 68.868 0.046 0.000 0.923 32 T HN 0.328 nan 8.240 nan 0.000 0.468 33 L N 2.655 123.850 121.223 -0.046 0.000 2.325 33 L HA 0.804 5.143 4.340 -0.001 0.000 0.278 33 L C 0.586 177.319 176.870 -0.228 0.000 1.023 33 L CA -0.628 54.102 54.840 -0.184 0.000 0.811 33 L CB 1.734 43.673 42.059 -0.201 0.000 1.249 33 L HN 0.794 nan 8.230 nan 0.000 0.431 34 G N 1.790 110.353 108.800 -0.396 0.000 2.659 34 G HA2 0.676 4.636 3.960 -0.001 0.000 0.296 34 G HA3 0.676 4.636 3.960 -0.001 0.000 0.296 34 G C -1.805 172.743 174.900 -0.586 0.000 1.369 34 G CA -0.338 44.576 45.100 -0.310 0.000 0.937 34 G HN 0.252 nan 8.290 nan 0.000 0.485 35 F N 0.450 120.318 119.950 -0.137 0.000 2.493 35 F HA 0.485 5.012 4.527 -0.000 0.000 0.329 35 F C 0.499 176.267 175.800 -0.053 0.000 1.126 35 F CA -0.622 57.292 58.000 -0.143 0.000 0.937 35 F CB 2.933 41.754 39.000 -0.299 0.000 1.146 35 F HN 0.215 nan 8.300 nan 0.000 0.442 36 T N 5.059 119.707 114.554 0.157 0.000 2.781 36 T HA 0.339 4.689 4.350 -0.001 0.000 0.305 36 T C -0.659 174.080 174.700 0.064 0.000 1.001 36 T CA -0.340 61.810 62.100 0.083 0.000 0.950 36 T CB 0.420 69.314 68.868 0.044 0.000 0.955 36 T HN 0.309 nan 8.240 nan 0.000 0.471 37 L N 4.214 125.497 121.223 0.100 0.000 2.281 37 L HA 0.346 4.686 4.340 -0.001 0.000 0.285 37 L C 1.091 178.054 176.870 0.155 0.000 1.074 37 L CA 0.426 55.359 54.840 0.156 0.000 0.817 37 L CB 0.862 43.017 42.059 0.160 0.000 1.168 37 L HN 0.629 nan 8.230 nan 0.000 0.434 38 Q N 1.702 121.511 119.800 0.015 0.000 2.287 38 Q HA 0.149 4.489 4.340 -0.001 0.000 0.201 38 Q C -0.465 175.321 176.000 -0.357 0.000 0.946 38 Q CA 0.542 56.248 55.803 -0.161 0.000 0.868 38 Q CB 0.715 29.294 28.738 -0.265 0.000 0.967 38 Q HN 0.690 nan 8.270 nan 0.000 0.516 39 D N -0.928 119.354 120.400 -0.197 0.000 2.927 39 D HA 0.294 4.934 4.640 -0.001 0.000 0.219 39 D C -1.473 174.857 176.300 0.050 0.000 1.248 39 D CA -0.397 53.455 54.000 -0.247 0.000 0.861 39 D CB 1.607 42.312 40.800 -0.159 0.000 1.677 39 D HN -0.007 nan 8.370 nan 0.000 0.511 40 I N 3.973 124.649 120.570 0.177 0.000 2.291 40 I HA 0.125 4.295 4.170 -0.001 0.000 0.292 40 I C 1.414 177.628 176.117 0.161 0.000 1.064 40 I CA -0.495 60.859 61.300 0.091 0.000 1.269 40 I CB 1.448 39.403 38.000 -0.075 0.000 1.418 40 I HN 0.262 nan 8.210 nan 0.000 0.485 41 V N 5.231 125.200 119.914 0.092 0.000 2.346 41 V HA -0.002 4.118 4.120 -0.001 0.000 0.244 41 V C 0.930 177.137 176.094 0.188 0.000 1.037 41 V CA 1.317 63.691 62.300 0.124 0.000 1.029 41 V CB -0.330 31.527 31.823 0.056 0.000 0.663 41 V HN 0.644 nan 8.190 nan 0.000 0.454 42 K N -0.213 120.246 120.400 0.099 0.000 2.535 42 K HA 0.650 4.969 4.320 -0.001 0.000 0.251 42 K C -1.632 174.947 176.600 -0.034 0.000 0.942 42 K CA -0.308 56.040 56.287 0.103 0.000 0.798 42 K CB 2.254 34.790 32.500 0.061 0.000 1.267 42 K HN 0.174 nan 8.250 nan 0.000 0.434 43 A N 3.468 126.294 122.820 0.010 0.000 2.431 43 A HA 0.227 4.547 4.320 -0.001 0.000 0.318 43 A C -1.002 176.603 177.584 0.035 0.000 1.330 43 A CA -0.570 51.437 52.037 -0.049 0.000 0.804 43 A CB 0.568 19.510 19.000 -0.097 0.000 1.135 43 A HN 0.633 nan 8.150 nan 0.000 0.483 44 D N 2.769 123.166 120.400 -0.005 0.000 2.365 44 D HA 0.173 4.813 4.640 -0.001 0.000 0.237 44 D C 1.268 177.566 176.300 -0.002 0.000 1.190 44 D CA 0.501 54.505 54.000 0.007 0.000 0.867 44 D CB 1.036 41.832 40.800 -0.006 0.000 1.050 44 D HN 0.452 nan 8.370 nan 0.000 0.491 45 S N 1.321 117.030 115.700 0.016 0.000 2.527 45 S HA -0.104 4.365 4.470 -0.001 0.000 0.222 45 S C 1.604 176.205 174.600 0.001 0.000 0.985 45 S CA 0.405 58.610 58.200 0.008 0.000 0.921 45 S CB -0.058 63.154 63.200 0.021 0.000 0.772 45 S HN 0.343 nan 8.310 nan 0.000 0.529 46 S N 1.192 116.894 115.700 0.003 0.000 2.558 46 S HA 0.056 4.526 4.470 -0.001 0.000 0.217 46 S C 1.411 176.008 174.600 -0.006 0.000 0.975 46 S CA 0.546 58.746 58.200 0.000 0.000 0.912 46 S CB -0.418 62.785 63.200 0.005 0.000 0.776 46 S HN 0.729 nan 8.310 nan 0.000 0.526 47 T N -2.321 112.226 114.554 -0.012 0.000 3.087 47 T HA 0.273 4.623 4.350 -0.001 0.000 0.283 47 T C 0.021 174.701 174.700 -0.032 0.000 0.956 47 T CA -0.369 61.720 62.100 -0.019 0.000 0.894 47 T CB -0.410 68.448 68.868 -0.017 0.000 1.160 47 T HN 0.168 nan 8.240 nan 0.000 0.532 48 N N 2.313 120.990 118.700 -0.039 0.000 2.705 48 N HA -0.135 4.605 4.740 -0.001 0.000 0.255 48 N C -0.865 174.581 175.510 -0.107 0.000 1.008 48 N CA 0.929 53.942 53.050 -0.062 0.000 0.742 48 N CB -1.143 37.314 38.487 -0.049 0.000 0.906 48 N HN 0.763 nan 8.380 nan 0.000 0.541 49 E N -0.519 119.612 120.200 -0.116 0.000 2.199 49 E HA 0.615 4.965 4.350 -0.001 0.000 0.269 49 E C -0.511 175.956 176.600 -0.222 0.000 0.899 49 E CA -0.812 55.486 56.400 -0.170 0.000 0.772 49 E CB 2.301 31.947 29.700 -0.091 0.000 1.155 49 E HN -0.057 nan 8.360 nan 0.000 0.408 50 V N 2.627 122.295 119.914 -0.411 0.000 2.680 50 V HA 0.255 4.374 4.120 -0.001 0.000 0.309 50 V C -1.119 174.863 176.094 -0.187 0.000 1.052 50 V CA -0.862 61.214 62.300 -0.373 0.000 0.908 50 V CB 2.151 33.661 31.823 -0.521 0.000 1.001 50 V HN 0.638 nan 8.190 nan 0.000 0.431 51 D N 4.527 124.890 120.400 -0.062 0.000 2.392 51 D HA 0.581 5.221 4.640 -0.001 0.000 0.228 51 D C -0.540 175.814 176.300 0.091 0.000 1.074 51 D CA -0.022 54.012 54.000 0.056 0.000 0.838 51 D CB 1.351 42.169 40.800 0.030 0.000 1.067 51 D HN 0.273 nan 8.370 nan 0.000 0.511 52 L N 1.400 122.744 121.223 0.201 0.000 2.331 52 L HA 0.658 4.997 4.340 -0.001 0.000 0.275 52 L C -0.401 176.548 176.870 0.133 0.000 1.022 52 L CA -1.247 53.714 54.840 0.201 0.000 0.812 52 L CB 1.858 44.106 42.059 0.315 0.000 1.257 52 L HN -0.004 nan 8.230 nan 0.000 0.435 53 V N 2.578 122.537 119.914 0.074 0.000 2.444 53 V HA 0.489 4.609 4.120 -0.001 0.000 0.294 53 V C -1.014 175.074 176.094 -0.009 0.000 1.022 53 V CA -0.522 61.739 62.300 -0.066 0.000 0.850 53 V CB 1.321 33.093 31.823 -0.085 0.000 0.992 53 V HN 0.662 nan 8.190 nan 0.000 0.426 54 Y N 2.551 122.864 120.300 0.022 0.000 2.615 54 Y HA 0.726 5.275 4.550 -0.001 0.000 0.341 54 Y C -1.389 174.593 175.900 0.136 0.000 1.089 54 Y CA -1.988 56.120 58.100 0.013 0.000 1.049 54 Y CB 1.329 39.854 38.460 0.108 0.000 1.296 54 Y HN 0.486 nan 8.280 nan 0.000 0.470 55 Y N 1.049 121.475 120.300 0.209 0.000 2.328 55 Y HA 0.318 4.867 4.550 -0.000 0.000 0.337 55 Y C 0.062 176.036 175.900 0.123 0.000 1.008 55 Y CA -0.946 57.198 58.100 0.073 0.000 1.129 55 Y CB 1.635 40.094 38.460 -0.001 0.000 1.185 55 Y HN 0.641 nan 8.280 nan 0.000 0.476 56 E N 4.916 125.225 120.200 0.181 0.000 2.073 56 E HA 0.080 4.430 4.350 -0.001 0.000 0.269 56 E C -1.009 175.431 176.600 -0.268 0.000 0.917 56 E CA -0.638 55.662 56.400 -0.167 0.000 0.757 56 E CB 0.989 30.666 29.700 -0.039 0.000 1.111 56 E HN 0.662 nan 8.360 nan 0.000 0.410 57 Q N 4.674 124.285 119.800 -0.316 0.000 2.303 57 Q HA 0.208 4.547 4.340 -0.001 0.000 0.257 57 Q C -1.045 174.855 176.000 -0.166 0.000 0.941 57 Q CA -0.448 55.234 55.803 -0.202 0.000 0.931 57 Q CB 1.155 29.813 28.738 -0.133 0.000 1.215 57 Q HN 0.520 nan 8.270 nan 0.000 0.437 58 Q N 3.076 122.856 119.800 -0.033 0.000 2.337 58 Q HA 0.571 4.910 4.340 -0.001 0.000 0.266 58 Q C -1.110 175.044 176.000 0.256 0.000 1.023 58 Q CA -0.741 55.160 55.803 0.163 0.000 0.829 58 Q CB 2.608 31.554 28.738 0.346 0.000 1.306 58 Q HN 0.494 nan 8.270 nan 0.000 0.449 59 R N 1.903 122.593 120.500 0.316 0.000 2.604 59 R HA 0.564 4.904 4.340 -0.001 0.000 0.281 59 R C -1.917 174.640 176.300 0.427 0.000 1.020 59 R CA -0.478 55.734 56.100 0.186 0.000 0.899 59 R CB 1.695 32.019 30.300 0.040 0.000 1.205 59 R HN 0.805 nan 8.270 nan 0.000 0.450 60 W N 1.616 122.948 121.300 0.053 0.000 3.005 60 W HA 0.529 5.188 4.660 -0.001 0.000 0.343 60 W C -1.929 174.617 176.519 0.046 0.000 1.243 60 W CA -0.975 56.411 57.345 0.068 0.000 1.186 60 W CB 0.973 30.517 29.460 0.140 0.000 1.453 60 W HN 0.326 nan 8.180 nan 0.000 0.575 61 K N 2.111 122.635 120.400 0.206 0.000 2.541 61 K HA 0.620 4.940 4.320 -0.001 0.000 0.250 61 K C -1.832 174.864 176.600 0.161 0.000 0.950 61 K CA -0.604 55.718 56.287 0.058 0.000 0.805 61 K CB 1.372 33.879 32.500 0.011 0.000 1.166 61 K HN 0.715 nan 8.250 nan 0.000 0.430 62 L N 4.058 125.370 121.223 0.147 0.000 2.341 62 L HA 0.337 4.677 4.340 -0.001 0.000 0.278 62 L C 0.955 177.894 176.870 0.115 0.000 1.005 62 L CA -1.026 53.936 54.840 0.203 0.000 0.818 62 L CB 1.606 43.872 42.059 0.346 0.000 1.259 62 L HN 0.689 nan 8.230 nan 0.000 0.418 63 N N 0.884 119.627 118.700 0.072 0.000 2.149 63 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 63 N C 1.704 177.262 175.510 0.080 0.000 1.019 63 N CA 1.707 54.784 53.050 0.044 0.000 0.857 63 N CB 0.032 38.523 38.487 0.007 0.000 0.997 63 N HN 0.729 nan 8.380 nan 0.000 0.426 64 S N -0.454 115.313 115.700 0.111 0.000 2.603 64 S HA 0.075 4.545 4.470 -0.001 0.000 0.229 64 S C 1.483 176.198 174.600 0.192 0.000 0.972 64 S CA 0.284 58.569 58.200 0.141 0.000 0.935 64 S CB -0.167 63.127 63.200 0.157 0.000 0.769 64 S HN 0.252 nan 8.310 nan 0.000 0.536 65 L N 0.144 121.488 121.223 0.202 0.000 2.766 65 L HA 0.405 4.745 4.340 -0.001 0.000 0.242 65 L C 0.538 177.592 176.870 0.308 0.000 1.136 65 L CA -0.162 54.838 54.840 0.267 0.000 0.933 65 L CB -0.060 42.135 42.059 0.226 0.000 1.241 65 L HN 0.290 nan 8.230 nan 0.000 0.522 66 M N 0.628 120.340 119.600 0.185 0.000 2.248 66 M HA 0.130 4.609 4.480 -0.001 0.000 0.337 66 M C -0.610 175.871 176.300 0.302 0.000 1.121 66 M CA 0.560 55.923 55.300 0.105 0.000 1.155 66 M CB 0.561 33.188 32.600 0.046 0.000 1.514 66 M HN 0.164 nan 8.290 nan 0.000 0.452 67 W N 1.473 122.826 121.300 0.089 0.000 3.074 67 W HA 0.488 5.148 4.660 -0.001 0.000 0.332 67 W C -1.929 174.693 176.519 0.172 0.000 1.253 67 W CA -1.057 56.346 57.345 0.096 0.000 1.180 67 W CB 0.504 29.919 29.460 -0.075 0.000 1.445 67 W HN 0.418 nan 8.180 nan 0.000 0.573 68 D N 2.376 123.036 120.400 0.434 0.000 2.396 68 D HA 0.377 5.017 4.640 -0.001 0.000 0.225 68 D C -1.504 175.062 176.300 0.444 0.000 1.121 68 D CA -2.525 51.646 54.000 0.285 0.000 0.853 68 D CB 1.889 42.821 40.800 0.220 0.000 1.043 68 D HN 0.047 nan 8.370 nan 0.000 0.500 69 P HA -0.144 nan 4.420 nan 0.000 0.218 69 P C 0.837 178.279 177.300 0.237 0.000 1.146 69 P CA 0.794 64.078 63.100 0.306 0.000 0.820 69 P CB 0.299 31.983 31.700 -0.026 0.000 0.778 70 N N -0.516 118.274 118.700 0.150 0.000 2.289 70 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 70 N C 1.389 176.946 175.510 0.080 0.000 1.016 70 N CA 1.057 54.163 53.050 0.093 0.000 0.872 70 N CB -0.427 38.096 38.487 0.058 0.000 0.973 70 N HN 0.356 nan 8.380 nan 0.000 0.433 71 E N -1.188 119.080 120.200 0.114 0.000 2.442 71 E HA -0.002 4.348 4.350 -0.001 0.000 0.195 71 E C -0.218 176.187 176.600 -0.325 0.000 1.030 71 E CA 0.323 56.666 56.400 -0.095 0.000 0.869 71 E CB 0.200 29.826 29.700 -0.122 0.000 0.857 71 E HN 0.412 nan 8.360 nan 0.000 0.505 72 Y N -0.196 120.157 120.300 0.088 0.000 2.516 72 Y HA 0.303 4.852 4.550 -0.000 0.000 0.341 72 Y C 0.765 176.677 175.900 0.020 0.000 0.912 72 Y CA -0.517 57.596 58.100 0.022 0.000 1.167 72 Y CB 1.200 39.619 38.460 -0.069 0.000 1.195 72 Y HN -0.011 nan 8.280 nan 0.000 0.610 73 G N 1.561 110.417 108.800 0.093 0.000 2.366 73 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.299 73 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.299 73 G C 0.432 175.361 174.900 0.048 0.000 1.020 73 G CA 0.716 45.840 45.100 0.039 0.000 1.026 73 G HN 0.709 nan 8.290 nan 0.000 0.512 74 N N -2.343 116.412 118.700 0.091 0.000 2.713 74 N HA -0.208 4.532 4.740 -0.001 0.000 0.251 74 N C 0.709 176.289 175.510 0.116 0.000 1.117 74 N CA 1.536 54.635 53.050 0.082 0.000 0.770 74 N CB -1.337 37.170 38.487 0.032 0.000 1.137 74 N HN 0.826 nan 8.380 nan 0.000 0.566 75 I N 0.702 121.383 120.570 0.185 0.000 2.598 75 I HA -0.045 4.125 4.170 -0.001 0.000 0.284 75 I C 1.762 178.142 176.117 0.439 0.000 1.140 75 I CA 0.826 62.270 61.300 0.239 0.000 1.420 75 I CB 0.663 38.759 38.000 0.160 0.000 1.387 75 I HN 0.260 nan 8.210 nan 0.000 0.553 76 T N 0.035 114.799 114.554 0.350 0.000 2.985 76 T HA 0.174 4.524 4.350 -0.001 0.000 0.254 76 T C -0.089 174.901 174.700 0.483 0.000 1.021 76 T CA -0.213 62.070 62.100 0.306 0.000 0.957 76 T CB 0.097 69.024 68.868 0.099 0.000 1.047 76 T HN 0.706 nan 8.240 nan 0.000 0.511 77 D N 0.805 121.528 120.400 0.539 0.000 2.706 77 D HA 0.385 5.025 4.640 -0.001 0.000 0.227 77 D C -1.074 175.450 176.300 0.373 0.000 1.233 77 D CA -0.897 53.358 54.000 0.425 0.000 0.768 77 D CB 0.682 41.579 40.800 0.162 0.000 1.490 77 D HN 0.339 nan 8.370 nan 0.000 0.458 78 F N -1.358 118.691 119.950 0.166 0.000 2.626 78 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 78 F C -0.822 174.996 175.800 0.030 0.000 1.088 78 F CA -1.158 56.868 58.000 0.044 0.000 0.949 78 F CB 1.404 40.375 39.000 -0.049 0.000 1.322 78 F HN 0.064 nan 8.300 nan 0.000 0.461 79 R N 1.079 121.670 120.500 0.151 0.000 2.368 79 R HA 0.724 5.064 4.340 -0.001 0.000 0.302 79 R C -0.609 175.801 176.300 0.183 0.000 1.002 79 R CA -0.501 55.635 56.100 0.061 0.000 0.929 79 R CB 1.562 31.892 30.300 0.050 0.000 1.073 79 R HN 0.911 nan 8.270 nan 0.000 0.464 80 T N 0.073 114.687 114.554 0.100 0.000 2.868 80 T HA 0.325 4.674 4.350 -0.001 0.000 0.306 80 T C -0.868 173.863 174.700 0.051 0.000 1.224 80 T CA -0.583 61.603 62.100 0.143 0.000 1.012 80 T CB 1.230 70.270 68.868 0.286 0.000 1.221 80 T HN 0.504 nan 8.240 nan 0.000 0.499 81 S N 1.628 117.355 115.700 0.045 0.000 2.549 81 S HA 0.378 4.848 4.470 -0.001 0.000 0.286 81 S C 1.623 176.201 174.600 -0.037 0.000 1.314 81 S CA 0.186 58.390 58.200 0.007 0.000 1.062 81 S CB 0.369 63.578 63.200 0.014 0.000 0.865 81 S HN 0.887 nan 8.310 nan 0.000 0.498 82 A N 4.508 127.256 122.820 -0.119 0.000 2.070 82 A HA 0.160 4.480 4.320 -0.001 0.000 0.220 82 A C 2.205 179.686 177.584 -0.171 0.000 1.159 82 A CA 1.503 53.373 52.037 -0.278 0.000 0.656 82 A CB -1.030 17.605 19.000 -0.608 0.000 0.800 82 A HN 1.258 nan 8.150 nan 0.000 0.453 83 A N -0.436 122.335 122.820 -0.080 0.000 2.167 83 A HA -0.009 4.311 4.320 -0.001 0.000 0.214 83 A C 1.324 178.918 177.584 0.017 0.000 1.151 83 A CA 1.255 53.270 52.037 -0.035 0.000 0.735 83 A CB -0.237 18.757 19.000 -0.011 0.000 0.802 83 A HN 0.400 nan 8.150 nan 0.000 0.467 84 D N -0.167 120.257 120.400 0.040 0.000 2.355 84 D HA 0.141 4.780 4.640 -0.001 0.000 0.218 84 D C 0.694 177.074 176.300 0.133 0.000 1.004 84 D CA 0.646 54.715 54.000 0.116 0.000 0.880 84 D CB 0.096 40.978 40.800 0.136 0.000 0.911 84 D HN 0.724 nan 8.370 nan 0.000 0.528 85 I N -4.623 115.996 120.570 0.082 0.000 2.969 85 I HA 0.449 4.619 4.170 -0.001 0.000 0.307 85 I C -0.772 175.405 176.117 0.100 0.000 1.149 85 I CA -1.537 59.836 61.300 0.122 0.000 1.008 85 I CB 1.805 39.897 38.000 0.153 0.000 1.232 85 I HN -0.251 nan 8.210 nan 0.000 0.435 86 W N 4.525 125.783 121.300 -0.071 0.000 2.223 86 W HA 0.464 5.123 4.660 -0.000 0.000 0.334 86 W C -0.297 176.154 176.519 -0.114 0.000 1.334 86 W CA 0.944 58.196 57.345 -0.154 0.000 1.246 86 W CB 0.794 30.025 29.460 -0.382 0.000 1.184 86 W HN 0.782 nan 8.180 nan 0.000 0.563 87 T N 4.832 118.761 114.554 -1.042 0.000 2.906 87 T HA 0.570 4.920 4.350 -0.001 0.000 0.295 87 T C -2.637 170.930 174.700 -1.887 0.000 1.061 87 T CA -2.132 59.270 62.100 -1.163 0.000 1.000 87 T CB 1.706 70.249 68.868 -0.542 0.000 1.103 87 T HN 0.309 nan 8.240 nan 0.000 0.486 88 P HA 0.256 nan 4.420 nan 0.000 0.277 88 P C -0.427 176.612 177.300 -0.436 0.000 1.240 88 P CA -0.254 62.243 63.100 -1.004 0.000 0.798 88 P CB 0.577 31.941 31.700 -0.561 0.000 0.979 89 D N 1.829 122.148 120.400 -0.134 0.000 3.060 89 D HA 0.062 4.701 4.640 -0.001 0.000 0.245 89 D C 0.125 176.514 176.300 0.149 0.000 1.274 89 D CA -0.293 53.722 54.000 0.026 0.000 0.864 89 D CB -0.577 40.306 40.800 0.139 0.000 1.073 89 D HN 0.083 nan 8.370 nan 0.000 0.473 90 I N 1.601 122.238 120.570 0.111 0.000 2.505 90 I HA 0.101 4.270 4.170 -0.001 0.000 0.287 90 I C 0.474 176.737 176.117 0.243 0.000 1.104 90 I CA 0.230 61.647 61.300 0.194 0.000 1.387 90 I CB 0.037 38.126 38.000 0.148 0.000 1.404 90 I HN -0.001 nan 8.210 nan 0.000 0.528 91 T N 4.663 119.395 114.554 0.297 0.000 2.907 91 T HA 0.652 5.002 4.350 -0.001 0.000 0.292 91 T C 0.079 174.816 174.700 0.062 0.000 1.043 91 T CA -0.707 61.537 62.100 0.239 0.000 1.003 91 T CB 2.102 71.136 68.868 0.277 0.000 1.084 91 T HN 0.654 nan 8.240 nan 0.000 0.483 92 A N 1.226 123.942 122.820 -0.174 0.000 2.409 92 A HA 0.438 4.757 4.320 -0.001 0.000 0.262 92 A C 0.280 177.838 177.584 -0.043 0.000 1.113 92 A CA -0.248 51.417 52.037 -0.620 0.000 0.790 92 A CB -0.173 18.392 19.000 -0.725 0.000 1.046 92 A HN 0.884 nan 8.150 nan 0.000 0.496 93 Y N 1.568 121.776 120.300 -0.153 0.000 2.457 93 Y HA -0.008 4.541 4.550 -0.001 0.000 0.292 93 Y C 1.830 177.756 175.900 0.043 0.000 1.125 93 Y CA 0.948 59.080 58.100 0.052 0.000 1.254 93 Y CB -0.165 38.302 38.460 0.012 0.000 1.012 93 Y HN 0.707 nan 8.280 nan 0.000 0.555 94 S N -1.132 114.643 115.700 0.125 0.000 2.668 94 S HA 0.269 4.738 4.470 -0.001 0.000 0.244 94 S C 0.145 174.824 174.600 0.132 0.000 1.140 94 S CA -0.595 57.680 58.200 0.124 0.000 1.134 94 S CB -0.436 62.845 63.200 0.135 0.000 0.954 94 S HN 0.143 nan 8.310 nan 0.000 0.490 95 S N 1.166 116.921 115.700 0.092 0.000 2.603 95 S HA 0.453 4.922 4.470 -0.001 0.000 0.268 95 S C 0.979 175.628 174.600 0.082 0.000 1.317 95 S CA 0.168 58.431 58.200 0.105 0.000 1.012 95 S CB 0.971 64.205 63.200 0.056 0.000 0.926 95 S HN 0.580 nan 8.310 nan 0.000 0.539 96 T N -1.958 112.641 114.554 0.075 0.000 3.003 96 T HA 0.382 4.731 4.350 -0.001 0.000 0.261 96 T C 0.366 175.082 174.700 0.026 0.000 1.003 96 T CA -0.486 61.638 62.100 0.040 0.000 0.917 96 T CB 0.004 68.886 68.868 0.024 0.000 1.084 96 T HN 0.494 nan 8.240 nan 0.000 0.522 97 R N 1.429 121.949 120.500 0.033 0.000 2.740 97 R HA 0.539 4.879 4.340 -0.001 0.000 0.273 97 R C -3.268 173.041 176.300 0.015 0.000 0.998 97 R CA -2.214 53.898 56.100 0.019 0.000 0.900 97 R CB 0.817 31.131 30.300 0.023 0.000 1.223 97 R HN 0.058 nan 8.270 nan 0.000 0.466 98 P HA 0.033 nan 4.420 nan 0.000 0.265 98 P C -0.026 177.280 177.300 0.009 0.000 1.193 98 P CA -0.234 62.860 63.100 -0.010 0.000 0.765 98 P CB 0.424 32.113 31.700 -0.019 0.000 0.823 99 V N 4.159 124.085 119.914 0.019 0.000 2.814 99 V HA -0.105 4.015 4.120 -0.001 0.000 0.307 99 V C 0.775 176.877 176.094 0.014 0.000 1.089 99 V CA 0.722 63.044 62.300 0.038 0.000 1.212 99 V CB -0.108 31.758 31.823 0.071 0.000 0.912 99 V HN 0.524 nan 8.190 nan 0.000 0.497 100 Q N 2.916 122.716 119.800 0.000 0.000 2.307 100 Q HA 0.479 4.819 4.340 -0.001 0.000 0.262 100 Q C -0.998 174.984 176.000 -0.031 0.000 0.961 100 Q CA -0.670 55.125 55.803 -0.014 0.000 0.882 100 Q CB 2.211 30.939 28.738 -0.016 0.000 1.264 100 Q HN 0.584 nan 8.270 nan 0.000 0.446 101 V N 4.855 124.758 119.914 -0.020 0.000 2.432 101 V HA 0.087 4.207 4.120 -0.001 0.000 0.271 101 V C 0.847 176.922 176.094 -0.030 0.000 1.046 101 V CA 0.147 62.432 62.300 -0.025 0.000 0.945 101 V CB 0.833 32.658 31.823 0.004 0.000 0.992 101 V HN 0.795 nan 8.190 nan 0.000 0.471 102 L N 3.577 124.772 121.223 -0.046 0.000 2.513 102 L HA 0.173 4.512 4.340 -0.001 0.000 0.222 102 L C 1.123 177.972 176.870 -0.036 0.000 1.096 102 L CA 0.318 55.135 54.840 -0.038 0.000 0.857 102 L CB 0.244 42.281 42.059 -0.037 0.000 1.026 102 L HN 0.775 nan 8.230 nan 0.000 0.469 103 S N -1.355 114.317 115.700 -0.048 0.000 2.689 103 S HA 0.673 5.143 4.470 -0.001 0.000 0.306 103 S C -2.605 171.984 174.600 -0.018 0.000 1.104 103 S CA -1.419 56.748 58.200 -0.056 0.000 0.973 103 S CB 1.275 64.404 63.200 -0.119 0.000 1.121 103 S HN -0.214 nan 8.310 nan 0.000 0.523 104 P HA 0.202 nan 4.420 nan 0.000 0.270 104 P C -0.792 176.560 177.300 0.087 0.000 1.223 104 P CA -0.237 62.879 63.100 0.027 0.000 0.785 104 P CB 0.220 31.930 31.700 0.016 0.000 0.923 105 Q N 1.906 121.777 119.800 0.119 0.000 2.963 105 Q HA 0.348 4.688 4.340 -0.001 0.000 0.262 105 Q C -0.329 175.750 176.000 0.132 0.000 1.318 105 Q CA 0.224 56.159 55.803 0.221 0.000 1.089 105 Q CB -0.145 28.672 28.738 0.131 0.000 1.424 105 Q HN 0.466 nan 8.270 nan 0.000 0.560 106 I N 0.375 121.059 120.570 0.190 0.000 2.498 106 I HA 0.631 4.801 4.170 -0.001 0.000 0.290 106 I C -0.318 175.875 176.117 0.128 0.000 1.032 106 I CA -1.079 60.271 61.300 0.084 0.000 1.073 106 I CB 2.057 40.090 38.000 0.054 0.000 1.251 106 I HN 0.211 nan 8.210 nan 0.000 0.426 107 A N 5.594 128.414 122.820 -0.000 0.000 2.311 107 A HA 0.869 5.189 4.320 -0.001 0.000 0.334 107 A C -0.824 176.702 177.584 -0.096 0.000 1.139 107 A CA -0.567 51.457 52.037 -0.021 0.000 0.830 107 A CB 1.639 20.548 19.000 -0.152 0.000 1.234 107 A HN 0.430 nan 8.150 nan 0.000 0.483 108 V N 1.519 121.348 119.914 -0.143 0.000 2.409 108 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 108 V C -0.476 175.427 176.094 -0.319 0.000 1.020 108 V CA -0.435 61.742 62.300 -0.205 0.000 0.848 108 V CB 1.294 33.041 31.823 -0.127 0.000 0.990 108 V HN 0.626 nan 8.190 nan 0.000 0.430 109 V N 4.123 123.735 119.914 -0.502 0.000 2.483 109 V HA 0.589 4.709 4.120 -0.001 0.000 0.295 109 V C 0.304 176.252 176.094 -0.244 0.000 1.035 109 V CA -0.263 61.741 62.300 -0.493 0.000 0.896 109 V CB 2.014 33.355 31.823 -0.803 0.000 0.986 109 V HN 0.931 nan 8.190 nan 0.000 0.447 110 T N 1.900 116.348 114.554 -0.177 0.000 2.932 110 T HA 0.326 4.676 4.350 -0.001 0.000 0.289 110 T C 1.044 175.404 174.700 -0.566 0.000 1.039 110 T CA -0.150 61.831 62.100 -0.198 0.000 1.024 110 T CB 1.296 70.023 68.868 -0.235 0.000 1.090 110 T HN 0.977 nan 8.240 nan 0.000 0.496 111 H N 0.639 119.114 119.070 -0.992 0.000 2.489 111 H HA -0.090 4.466 4.556 -0.001 0.000 0.295 111 H C 1.381 176.179 175.328 -0.883 0.000 1.082 111 H CA 1.807 56.770 56.048 -1.809 0.000 1.295 111 H CB -0.159 28.688 29.762 -1.524 0.000 1.380 111 H HN 0.553 nan 8.280 nan 0.000 0.548 112 D N -0.185 119.643 120.400 -0.954 0.000 2.363 112 D HA 0.045 4.685 4.640 -0.001 0.000 0.226 112 D C 1.692 177.806 176.300 -0.310 0.000 1.020 112 D CA 0.646 54.314 54.000 -0.553 0.000 0.892 112 D CB -0.409 40.084 40.800 -0.512 0.000 0.900 112 D HN 0.689 nan 8.370 nan 0.000 0.531 113 G N 0.087 108.714 108.800 -0.289 0.000 2.175 113 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 113 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 113 G C 0.235 175.048 174.900 -0.145 0.000 0.982 113 G CA 0.227 45.258 45.100 -0.115 0.000 0.641 113 G HN 0.729 nan 8.290 nan 0.000 0.527 114 S N -0.417 115.145 115.700 -0.230 0.000 2.537 114 S HA 0.742 5.212 4.470 -0.001 0.000 0.275 114 S C 0.078 174.450 174.600 -0.379 0.000 1.272 114 S CA -0.443 57.592 58.200 -0.275 0.000 1.050 114 S CB 2.788 65.847 63.200 -0.235 0.000 0.961 114 S HN 0.955 nan 8.310 nan 0.000 0.496 115 V N 4.013 123.547 119.914 -0.633 0.000 2.581 115 V HA 0.538 4.658 4.120 -0.001 0.000 0.303 115 V C -0.165 175.485 176.094 -0.741 0.000 1.041 115 V CA -0.719 61.110 62.300 -0.784 0.000 0.907 115 V CB 1.700 32.770 31.823 -1.255 0.000 0.994 115 V HN 1.001 nan 8.190 nan 0.000 0.442 116 M N 4.760 124.093 119.600 -0.446 0.000 2.259 116 M HA 0.571 5.050 4.480 -0.001 0.000 0.304 116 M C -2.109 174.165 176.300 -0.043 0.000 1.019 116 M CA -0.519 54.637 55.300 -0.240 0.000 0.922 116 M CB 1.828 34.334 32.600 -0.158 0.000 1.600 116 M HN 0.667 nan 8.290 nan 0.000 0.433 117 F N 6.746 126.621 119.950 -0.125 0.000 2.539 117 F HA 0.590 5.117 4.527 -0.000 0.000 0.328 117 F C -1.602 174.194 175.800 -0.007 0.000 1.148 117 F CA -1.110 56.880 58.000 -0.017 0.000 0.940 117 F CB 1.037 40.130 39.000 0.154 0.000 1.194 117 F HN 0.455 nan 8.300 nan 0.000 0.438 118 I N 8.414 128.811 120.570 -0.288 0.000 2.833 118 I HA 0.257 4.426 4.170 -0.001 0.000 0.286 118 I C -2.468 173.371 176.117 -0.463 0.000 1.287 118 I CA -1.580 59.504 61.300 -0.361 0.000 1.046 118 I CB 0.837 38.708 38.000 -0.215 0.000 1.612 118 I HN 0.306 nan 8.210 nan 0.000 0.585 119 P HA 0.268 nan 4.420 nan 0.000 0.279 119 P C -0.310 176.852 177.300 -0.231 0.000 1.239 119 P CA -0.152 62.688 63.100 -0.434 0.000 0.789 119 P CB 1.573 32.973 31.700 -0.499 0.000 0.933 120 A N 3.897 126.612 122.820 -0.174 0.000 2.328 120 A HA 0.419 4.738 4.320 -0.001 0.000 0.284 120 A C 0.022 177.535 177.584 -0.120 0.000 1.160 120 A CA -0.259 51.762 52.037 -0.026 0.000 0.818 120 A CB 0.220 19.248 19.000 0.047 0.000 1.087 120 A HN 0.591 nan 8.150 nan 0.000 0.504 121 Q N 1.029 120.664 119.800 -0.275 0.000 2.421 121 Q HA 0.488 4.827 4.340 -0.001 0.000 0.280 121 Q C -0.880 174.872 176.000 -0.413 0.000 1.085 121 Q CA -0.830 54.767 55.803 -0.344 0.000 0.807 121 Q CB 2.783 31.297 28.738 -0.372 0.000 1.405 121 Q HN 0.757 nan 8.270 nan 0.000 0.419 122 R N 1.812 122.191 120.500 -0.203 0.000 2.295 122 R HA 0.521 4.861 4.340 -0.001 0.000 0.324 122 R C -1.615 174.672 176.300 -0.021 0.000 0.968 122 R CA -0.602 55.429 56.100 -0.114 0.000 0.837 122 R CB 0.831 31.100 30.300 -0.050 0.000 1.133 122 R HN 0.580 nan 8.270 nan 0.000 0.450 123 L N 2.721 123.996 121.223 0.087 0.000 2.356 123 L HA 0.438 4.777 4.340 -0.001 0.000 0.277 123 L C -1.150 175.873 176.870 0.255 0.000 0.996 123 L CA 0.006 54.972 54.840 0.209 0.000 0.822 123 L CB 2.320 44.610 42.059 0.385 0.000 1.256 123 L HN 0.473 nan 8.230 nan 0.000 0.413 124 S N 5.347 121.167 115.700 0.200 0.000 2.429 124 S HA 0.742 5.212 4.470 -0.001 0.000 0.302 124 S C -0.791 173.966 174.600 0.262 0.000 1.115 124 S CA -0.354 57.956 58.200 0.184 0.000 1.095 124 S CB 0.289 63.535 63.200 0.076 0.000 0.987 124 S HN 0.514 nan 8.310 nan 0.000 0.474 125 F N 0.291 120.242 119.950 0.001 0.000 2.629 125 F HA 0.689 5.216 4.527 -0.000 0.000 0.316 125 F C -0.734 175.062 175.800 -0.007 0.000 1.081 125 F CA -1.696 56.298 58.000 -0.010 0.000 0.954 125 F CB 0.977 39.958 39.000 -0.031 0.000 1.337 125 F HN 0.246 nan 8.300 nan 0.000 0.474 126 M N 3.103 122.695 119.600 -0.012 0.000 2.268 126 M HA 0.347 4.827 4.480 -0.001 0.000 0.349 126 M C -0.696 175.473 176.300 -0.218 0.000 1.485 126 M CA 0.099 55.338 55.300 -0.101 0.000 1.094 126 M CB 0.410 33.021 32.600 0.018 0.000 1.843 126 M HN 0.728 nan 8.290 nan 0.000 0.460 127 c N 3.732 122.158 118.600 -0.290 0.000 2.947 127 c HA 0.320 4.890 4.570 -0.001 0.000 0.401 127 c C -1.409 172.604 174.090 -0.129 0.000 1.019 127 c CA -1.017 55.168 56.329 -0.241 0.000 1.230 127 c CB 1.275 43.470 42.510 -0.525 0.000 1.644 127 c HN 0.891 nan 8.230 nan 0.000 0.523 128 D N 6.653 127.021 120.400 -0.055 0.000 2.339 128 D HA 0.423 5.063 4.640 -0.001 0.000 0.241 128 D C -1.404 174.876 176.300 -0.034 0.000 1.183 128 D CA -1.759 52.218 54.000 -0.039 0.000 0.859 128 D CB 1.611 42.394 40.800 -0.028 0.000 1.067 128 D HN 0.545 nan 8.370 nan 0.000 0.484 129 P HA 0.078 nan 4.420 nan 0.000 0.256 129 P C -0.139 177.107 177.300 -0.091 0.000 1.384 129 P CA -0.276 62.793 63.100 -0.051 0.000 0.879 129 P CB -0.131 31.582 31.700 0.022 0.000 1.403 130 T N 0.896 115.409 114.554 -0.068 0.000 2.908 130 T HA 0.298 4.648 4.350 -0.001 0.000 0.301 130 T C 1.481 176.128 174.700 -0.089 0.000 1.019 130 T CA 1.626 63.690 62.100 -0.059 0.000 1.152 130 T CB -0.196 68.647 68.868 -0.042 0.000 0.966 130 T HN 0.397 nan 8.240 nan 0.000 0.540 131 G N 2.253 111.010 108.800 -0.072 0.000 2.176 131 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.253 131 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.253 131 G C 1.060 175.893 174.900 -0.112 0.000 0.979 131 G CA 0.215 45.267 45.100 -0.080 0.000 0.641 131 G HN 0.695 nan 8.290 nan 0.000 0.530 132 V N 1.743 121.575 119.914 -0.137 0.000 2.626 132 V HA -0.048 4.072 4.120 -0.001 0.000 0.252 132 V C 2.361 178.446 176.094 -0.015 0.000 1.067 132 V CA 2.742 64.955 62.300 -0.145 0.000 1.081 132 V CB -0.188 31.556 31.823 -0.132 0.000 0.686 132 V HN 0.677 nan 8.190 nan 0.000 0.468 133 D N -0.149 120.249 120.400 -0.003 0.000 2.363 133 D HA -0.015 4.625 4.640 -0.001 0.000 0.226 133 D C 1.115 177.409 176.300 -0.009 0.000 1.020 133 D CA 0.801 54.806 54.000 0.008 0.000 0.892 133 D CB 0.046 40.852 40.800 0.011 0.000 0.900 133 D HN 0.607 nan 8.370 nan 0.000 0.531 134 S N -0.666 115.019 115.700 -0.026 0.000 2.786 134 S HA 0.263 4.733 4.470 -0.001 0.000 0.307 134 S C 1.019 175.602 174.600 -0.028 0.000 1.121 134 S CA -0.681 57.503 58.200 -0.027 0.000 0.975 134 S CB 2.638 65.818 63.200 -0.033 0.000 1.220 134 S HN -0.017 nan 8.310 nan 0.000 0.550 135 E N 0.362 120.548 120.200 -0.025 0.000 2.076 135 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 135 E C 1.662 178.245 176.600 -0.028 0.000 0.979 135 E CA 1.210 57.598 56.400 -0.021 0.000 0.807 135 E CB -0.155 29.535 29.700 -0.016 0.000 0.761 135 E HN 0.754 nan 8.360 nan 0.000 0.454 136 E N 0.430 120.609 120.200 -0.035 0.000 2.347 136 E HA 0.028 4.378 4.350 -0.001 0.000 0.196 136 E C 1.200 177.760 176.600 -0.067 0.000 1.008 136 E CA 0.780 57.155 56.400 -0.042 0.000 0.852 136 E CB -0.320 29.358 29.700 -0.037 0.000 0.783 136 E HN 0.295 nan 8.360 nan 0.000 0.505 137 G N 1.240 109.987 108.800 -0.088 0.000 2.698 137 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.233 137 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.233 137 G C -0.260 174.502 174.900 -0.229 0.000 1.352 137 G CA 0.108 45.111 45.100 -0.160 0.000 0.879 137 G HN 0.759 nan 8.290 nan 0.000 0.567 138 A N -1.237 121.319 122.820 -0.439 0.000 2.330 138 A HA 0.942 5.262 4.320 -0.001 0.000 0.329 138 A C 0.154 177.528 177.584 -0.351 0.000 1.135 138 A CA 0.598 52.372 52.037 -0.438 0.000 0.817 138 A CB 1.727 20.361 19.000 -0.610 0.000 1.269 138 A HN 1.618 nan 8.150 nan 0.000 0.469 139 T N 0.526 115.004 114.554 -0.128 0.000 2.824 139 T HA 0.568 4.918 4.350 -0.001 0.000 0.282 139 T C -0.839 173.927 174.700 0.111 0.000 0.993 139 T CA -0.219 61.896 62.100 0.025 0.000 0.967 139 T CB 0.777 69.654 68.868 0.015 0.000 0.960 139 T HN 0.738 nan 8.240 nan 0.000 0.441 140 c N 2.161 120.897 118.600 0.226 0.000 2.994 140 c HA 0.991 5.561 4.570 -0.001 0.000 0.304 140 c C -0.186 174.042 174.090 0.230 0.000 1.273 140 c CA -0.653 55.826 56.329 0.250 0.000 1.537 140 c CB 1.331 44.045 42.510 0.340 0.000 2.001 140 c HN 1.094 nan 8.230 nan 0.000 0.471 141 A N 0.920 123.880 122.820 0.234 0.000 2.475 141 A HA 0.901 5.221 4.320 -0.001 0.000 0.301 141 A C -1.467 176.181 177.584 0.107 0.000 1.059 141 A CA -0.487 51.621 52.037 0.119 0.000 0.710 141 A CB 1.647 20.689 19.000 0.070 0.000 1.288 141 A HN 1.435 nan 8.150 nan 0.000 0.408 142 V N 1.875 121.729 119.914 -0.099 0.000 2.808 142 V HA 0.550 4.669 4.120 -0.001 0.000 0.308 142 V C -1.139 174.816 176.094 -0.232 0.000 1.099 142 V CA -0.753 61.406 62.300 -0.235 0.000 0.920 142 V CB 2.037 33.452 31.823 -0.679 0.000 1.014 142 V HN 0.906 nan 8.190 nan 0.000 0.425 143 K N 5.535 125.789 120.400 -0.242 0.000 2.172 143 K HA 0.568 4.888 4.320 -0.001 0.000 0.276 143 K C -1.455 174.770 176.600 -0.624 0.000 1.013 143 K CA -0.149 55.981 56.287 -0.262 0.000 0.913 143 K CB 1.627 34.038 32.500 -0.148 0.000 1.055 143 K HN 0.563 nan 8.250 nan 0.000 0.461 144 F N 0.371 120.076 119.950 -0.408 0.000 2.495 144 F HA 0.572 5.098 4.527 -0.001 0.000 0.327 144 F C 0.776 176.327 175.800 -0.415 0.000 1.103 144 F CA -0.307 57.473 58.000 -0.367 0.000 0.949 144 F CB 2.366 41.344 39.000 -0.036 0.000 1.142 144 F HN 0.644 nan 8.300 nan 0.000 0.457 145 G N 0.492 109.140 108.800 -0.252 0.000 2.559 145 G HA2 0.378 4.338 3.960 -0.001 0.000 0.291 145 G HA3 0.378 4.338 3.960 -0.001 0.000 0.291 145 G C -1.558 173.542 174.900 0.334 0.000 1.424 145 G CA -0.881 44.256 45.100 0.063 0.000 0.786 145 G HN 0.605 nan 8.290 nan 0.000 0.485 146 S N -0.747 115.170 115.700 0.361 0.000 2.568 146 S HA 0.128 4.598 4.470 -0.001 0.000 0.282 146 S C 0.886 175.768 174.600 0.469 0.000 1.338 146 S CA -0.021 58.418 58.200 0.399 0.000 1.045 146 S CB 0.381 63.819 63.200 0.397 0.000 0.873 146 S HN 0.589 nan 8.310 nan 0.000 0.516 147 W N 3.657 125.091 121.300 0.224 0.000 2.576 147 W HA 0.062 4.722 4.660 -0.001 0.000 0.275 147 W C 1.148 177.702 176.519 0.060 0.000 1.241 147 W CA 1.192 58.616 57.345 0.131 0.000 1.328 147 W CB 0.136 29.643 29.460 0.078 0.000 1.092 147 W HN 0.704 nan 8.180 nan 0.000 0.586 148 V N -3.456 116.536 119.914 0.130 0.000 3.451 148 V HA 0.275 4.395 4.120 -0.001 0.000 0.288 148 V C -0.610 175.428 176.094 -0.093 0.000 1.502 148 V CA -0.197 62.067 62.300 -0.060 0.000 1.026 148 V CB -0.862 30.891 31.823 -0.117 0.000 0.840 148 V HN -0.085 nan 8.190 nan 0.000 0.437 149 Y N 2.612 123.009 120.300 0.163 0.000 2.330 149 Y HA 0.722 5.271 4.550 -0.001 0.000 0.336 149 Y C 1.103 177.065 175.900 0.102 0.000 1.036 149 Y CA -0.227 57.955 58.100 0.137 0.000 1.125 149 Y CB 1.757 40.315 38.460 0.162 0.000 1.194 149 Y HN 0.310 nan 8.280 nan 0.000 0.469 150 S N 0.774 116.577 115.700 0.171 0.000 2.652 150 S HA 0.328 4.798 4.470 -0.001 0.000 0.267 150 S C 1.520 176.076 174.600 -0.073 0.000 1.201 150 S CA -0.193 57.921 58.200 -0.143 0.000 0.996 150 S CB 0.853 63.811 63.200 -0.403 0.000 1.054 150 S HN 0.891 nan 8.310 nan 0.000 0.561 151 G N -0.301 108.342 108.800 -0.260 0.000 2.448 151 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.219 151 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.219 151 G C 0.824 175.721 174.900 -0.005 0.000 1.127 151 G CA 0.263 45.272 45.100 -0.151 0.000 0.766 151 G HN 0.588 nan 8.290 nan 0.000 0.552 152 F N 0.849 120.763 119.950 -0.061 0.000 2.451 152 F HA 0.153 4.679 4.527 -0.000 0.000 0.299 152 F C 2.378 178.166 175.800 -0.020 0.000 1.101 152 F CA 0.620 58.599 58.000 -0.035 0.000 1.436 152 F CB 0.008 38.985 39.000 -0.037 0.000 1.074 152 F HN 0.227 nan 8.300 nan 0.000 0.553 153 E N -0.706 119.601 120.200 0.178 0.000 2.207 153 E HA 0.256 4.606 4.350 -0.001 0.000 0.197 153 E C 0.252 176.831 176.600 -0.036 0.000 0.914 153 E CA 0.411 56.849 56.400 0.064 0.000 0.914 153 E CB 0.561 30.345 29.700 0.139 0.000 0.893 153 E HN 0.041 nan 8.360 nan 0.000 0.479 154 I N 1.768 122.344 120.570 0.010 0.000 2.389 154 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 154 I C -0.938 175.216 176.117 0.061 0.000 0.999 154 I CA -0.862 60.447 61.300 0.015 0.000 1.129 154 I CB 1.544 39.570 38.000 0.043 0.000 1.288 154 I HN -0.004 nan 8.210 nan 0.000 0.444 155 D N 6.887 127.321 120.400 0.056 0.000 2.163 155 D HA 0.538 5.178 4.640 -0.001 0.000 0.248 155 D C -0.812 175.529 176.300 0.068 0.000 1.035 155 D CA -0.153 53.882 54.000 0.058 0.000 0.872 155 D CB 1.445 42.278 40.800 0.055 0.000 1.183 155 D HN 0.300 nan 8.370 nan 0.000 0.445 156 L N 2.973 124.235 121.223 0.066 0.000 2.344 156 L HA 0.554 4.894 4.340 -0.001 0.000 0.272 156 L C 0.281 177.183 176.870 0.053 0.000 1.035 156 L CA -0.768 54.112 54.840 0.067 0.000 0.807 156 L CB 1.371 43.474 42.059 0.073 0.000 1.237 156 L HN 0.463 nan 8.230 nan 0.000 0.442 157 K N 0.041 120.470 120.400 0.048 0.000 2.556 157 K HA 0.672 4.992 4.320 -0.001 0.000 0.274 157 K C -1.281 175.333 176.600 0.025 0.000 0.966 157 K CA -0.762 55.547 56.287 0.036 0.000 0.865 157 K CB 2.180 34.702 32.500 0.036 0.000 1.444 157 K HN 0.566 nan 8.250 nan 0.000 0.433 158 T N -1.722 112.844 114.554 0.020 0.000 2.932 158 T HA 0.305 4.655 4.350 -0.001 0.000 0.289 158 T C 0.019 174.723 174.700 0.007 0.000 1.039 158 T CA -0.735 61.370 62.100 0.009 0.000 1.024 158 T CB 1.504 70.382 68.868 0.016 0.000 1.090 158 T HN 0.523 nan 8.240 nan 0.000 0.496 159 D N 0.302 120.702 120.400 -0.001 0.000 2.249 159 D HA 0.115 4.755 4.640 -0.001 0.000 0.205 159 D C 0.758 177.061 176.300 0.004 0.000 0.962 159 D CA 1.027 55.028 54.000 0.000 0.000 0.860 159 D CB 0.530 41.327 40.800 -0.006 0.000 0.955 159 D HN 0.670 nan 8.370 nan 0.000 0.505 160 T N -0.919 113.639 114.554 0.007 0.000 2.840 160 T HA 0.132 4.482 4.350 -0.001 0.000 0.317 160 T C -0.793 173.916 174.700 0.015 0.000 1.401 160 T CA -0.648 61.458 62.100 0.010 0.000 1.028 160 T CB 1.719 70.592 68.868 0.009 0.000 1.317 160 T HN -0.395 nan 8.240 nan 0.000 0.495 161 D N 1.023 121.431 120.400 0.014 0.000 2.317 161 D HA 0.070 4.710 4.640 -0.001 0.000 0.211 161 D C 0.413 176.721 176.300 0.014 0.000 0.966 161 D CA 0.759 54.768 54.000 0.015 0.000 0.876 161 D CB 0.320 41.127 40.800 0.011 0.000 0.927 161 D HN 0.377 nan 8.370 nan 0.000 0.519 162 Q N 1.068 120.876 119.800 0.013 0.000 2.337 162 Q HA 0.188 4.527 4.340 -0.001 0.000 0.255 162 Q C -0.168 175.844 176.000 0.020 0.000 0.997 162 Q CA -0.293 55.517 55.803 0.012 0.000 0.925 162 Q CB 1.721 30.465 28.738 0.010 0.000 1.212 162 Q HN -0.042 nan 8.270 nan 0.000 0.436 163 V N 2.991 122.916 119.914 0.018 0.000 2.599 163 V HA -0.110 4.009 4.120 -0.001 0.000 0.300 163 V C 0.629 176.743 176.094 0.033 0.000 1.034 163 V CA 0.026 62.347 62.300 0.035 0.000 1.115 163 V CB 0.549 32.374 31.823 0.003 0.000 0.934 163 V HN 0.623 nan 8.190 nan 0.000 0.485 164 D N 4.854 125.283 120.400 0.050 0.000 2.342 164 D HA 0.085 4.725 4.640 -0.001 0.000 0.260 164 D C 0.606 176.937 176.300 0.053 0.000 1.278 164 D CA 0.255 54.282 54.000 0.045 0.000 0.910 164 D CB 0.536 41.364 40.800 0.047 0.000 1.079 164 D HN 0.481 nan 8.370 nan 0.000 0.496 165 L N 2.836 124.086 121.223 0.045 0.000 2.628 165 L HA 0.034 4.374 4.340 -0.001 0.000 0.229 165 L C 2.019 178.944 176.870 0.091 0.000 1.137 165 L CA -0.011 54.868 54.840 0.065 0.000 0.909 165 L CB -0.091 41.973 42.059 0.008 0.000 1.137 165 L HN 0.356 nan 8.230 nan 0.000 0.470 166 S N -2.428 113.312 115.700 0.067 0.000 2.515 166 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 166 S C 1.525 176.168 174.600 0.071 0.000 0.987 166 S CA 0.570 58.808 58.200 0.063 0.000 0.936 166 S CB 0.052 63.280 63.200 0.047 0.000 0.766 166 S HN 0.263 nan 8.310 nan 0.000 0.528 167 S N -0.018 115.725 115.700 0.071 0.000 2.578 167 S HA 0.324 4.793 4.470 -0.001 0.000 0.231 167 S C -0.253 174.384 174.600 0.062 0.000 0.994 167 S CA -0.724 57.501 58.200 0.042 0.000 0.956 167 S CB -0.202 62.979 63.200 -0.032 0.000 0.870 167 S HN 0.642 nan 8.310 nan 0.000 0.494 168 Y N 2.834 123.142 120.300 0.013 0.000 2.620 168 Y HA 0.076 4.626 4.550 -0.001 0.000 0.330 168 Y C 0.149 176.109 175.900 0.100 0.000 1.186 168 Y CA -0.719 57.407 58.100 0.043 0.000 1.467 168 Y CB 0.077 38.557 38.460 0.034 0.000 1.262 168 Y HN 0.275 nan 8.280 nan 0.000 0.550 169 Y N 6.647 126.629 120.300 -0.530 0.000 2.815 169 Y HA 0.068 4.617 4.550 -0.001 0.000 0.346 169 Y C 1.106 176.944 175.900 -0.102 0.000 1.267 169 Y CA -0.282 57.634 58.100 -0.306 0.000 1.604 169 Y CB 0.132 38.378 38.460 -0.357 0.000 1.218 169 Y HN 0.814 nan 8.280 nan 0.000 0.527 170 A N 3.765 126.471 122.820 -0.190 0.000 1.948 170 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 170 A C 1.847 179.181 177.584 -0.418 0.000 1.177 170 A CA 2.055 53.974 52.037 -0.196 0.000 0.636 170 A CB -0.482 18.458 19.000 -0.099 0.000 0.815 170 A HN 0.646 nan 8.150 nan 0.000 0.449 171 S N -0.366 114.700 115.700 -1.057 0.000 2.537 171 S HA 0.268 4.738 4.470 -0.001 0.000 0.246 171 S C 0.449 174.593 174.600 -0.760 0.000 1.036 171 S CA 0.123 57.829 58.200 -0.823 0.000 1.041 171 S CB -0.074 62.784 63.200 -0.570 0.000 0.799 171 S HN 0.564 nan 8.310 nan 0.000 0.456 172 S N 1.595 116.955 115.700 -0.567 0.000 2.584 172 S HA 0.152 4.622 4.470 -0.001 0.000 0.270 172 S C 1.408 176.006 174.600 -0.003 0.000 1.346 172 S CA -0.304 57.873 58.200 -0.039 0.000 1.018 172 S CB 0.467 63.733 63.200 0.110 0.000 0.899 172 S HN 0.182 nan 8.310 nan 0.000 0.542 173 K N 1.569 121.975 120.400 0.011 0.000 2.280 173 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 173 K C -0.386 175.958 176.600 -0.428 0.000 1.047 173 K CA 1.206 57.344 56.287 -0.248 0.000 0.942 173 K CB -0.307 31.966 32.500 -0.379 0.000 0.739 173 K HN 0.666 nan 8.250 nan 0.000 0.457 174 Y N 0.794 121.203 120.300 0.182 0.000 2.425 174 Y HA 0.197 4.747 4.550 -0.001 0.000 0.344 174 Y C 0.177 176.233 175.900 0.260 0.000 0.969 174 Y CA -1.420 56.821 58.100 0.235 0.000 1.052 174 Y CB 1.522 40.170 38.460 0.315 0.000 1.215 174 Y HN -0.032 nan 8.280 nan 0.000 0.451 175 E N 2.528 122.906 120.200 0.298 0.000 2.222 175 E HA 0.533 4.882 4.350 -0.001 0.000 0.272 175 E C -1.120 175.498 176.600 0.031 0.000 0.982 175 E CA -0.851 55.629 56.400 0.133 0.000 0.842 175 E CB 1.605 31.349 29.700 0.073 0.000 1.144 175 E HN 0.369 nan 8.360 nan 0.000 0.397 176 I N 3.747 124.183 120.570 -0.224 0.000 2.352 176 I HA 0.048 4.218 4.170 -0.001 0.000 0.290 176 I C 1.034 177.102 176.117 -0.083 0.000 1.036 176 I CA -0.323 60.857 61.300 -0.200 0.000 1.336 176 I CB 0.692 38.428 38.000 -0.439 0.000 1.407 176 I HN 0.787 nan 8.210 nan 0.000 0.497 177 L N 4.302 125.520 121.223 -0.010 0.000 2.202 177 L HA 0.060 4.399 4.340 -0.001 0.000 0.205 177 L C 0.783 177.643 176.870 -0.016 0.000 1.083 177 L CA 0.611 55.446 54.840 -0.008 0.000 0.790 177 L CB -0.117 41.946 42.059 0.006 0.000 0.942 177 L HN 0.804 nan 8.230 nan 0.000 0.452 178 S N -1.079 114.615 115.700 -0.009 0.000 2.552 178 S HA 0.768 5.238 4.470 -0.001 0.000 0.272 178 S C -1.184 173.407 174.600 -0.016 0.000 1.150 178 S CA -0.361 57.830 58.200 -0.016 0.000 0.849 178 S CB 2.318 65.515 63.200 -0.005 0.000 1.113 178 S HN 0.081 nan 8.310 nan 0.000 0.458 179 A N 1.647 124.450 122.820 -0.027 0.000 2.429 179 A HA 0.837 5.156 4.320 -0.001 0.000 0.289 179 A C -0.187 177.379 177.584 -0.029 0.000 1.043 179 A CA -0.207 51.809 52.037 -0.035 0.000 0.722 179 A CB 1.150 20.116 19.000 -0.056 0.000 1.243 179 A HN 1.847 nan 8.150 nan 0.000 0.415 180 T N 0.003 114.538 114.554 -0.032 0.000 2.924 180 T HA 0.752 5.102 4.350 -0.001 0.000 0.291 180 T C -0.765 173.915 174.700 -0.034 0.000 1.045 180 T CA -0.641 61.447 62.100 -0.020 0.000 1.015 180 T CB 1.592 70.455 68.868 -0.008 0.000 1.103 180 T HN 0.865 nan 8.240 nan 0.000 0.496 181 Q N 1.072 120.870 119.800 -0.004 0.000 2.309 181 Q HA 0.605 4.944 4.340 -0.001 0.000 0.270 181 Q C -1.386 174.630 176.000 0.026 0.000 1.023 181 Q CA -0.945 54.866 55.803 0.014 0.000 0.758 181 Q CB 1.683 30.473 28.738 0.086 0.000 1.247 181 Q HN 0.677 nan 8.270 nan 0.000 0.455 182 T N 1.336 115.904 114.554 0.023 0.000 2.848 182 T HA 0.425 4.775 4.350 -0.001 0.000 0.285 182 T C -0.571 174.148 174.700 0.033 0.000 0.995 182 T CA -0.826 61.288 62.100 0.025 0.000 0.970 182 T CB 1.830 70.708 68.868 0.017 0.000 0.976 182 T HN 0.540 nan 8.240 nan 0.000 0.441 183 R N 2.110 122.629 120.500 0.032 0.000 2.438 183 R HA 0.288 4.627 4.340 -0.001 0.000 0.287 183 R C -0.577 175.741 176.300 0.030 0.000 1.077 183 R CA -0.098 56.023 56.100 0.035 0.000 1.034 183 R CB 0.491 30.811 30.300 0.033 0.000 0.993 183 R HN 0.652 nan 8.270 nan 0.000 0.459 184 Q N 2.420 122.239 119.800 0.032 0.000 2.375 184 Q HA 0.406 4.746 4.340 -0.001 0.000 0.271 184 Q C -1.427 174.577 176.000 0.006 0.000 1.074 184 Q CA -0.991 54.825 55.803 0.022 0.000 0.808 184 Q CB 3.088 31.845 28.738 0.031 0.000 1.327 184 Q HN 0.354 nan 8.270 nan 0.000 0.441 185 V N 2.902 122.800 119.914 -0.026 0.000 2.448 185 V HA 0.343 4.463 4.120 -0.001 0.000 0.295 185 V C -0.540 175.427 176.094 -0.212 0.000 1.025 185 V CA -0.812 61.418 62.300 -0.116 0.000 0.859 185 V CB 1.565 33.324 31.823 -0.106 0.000 0.988 185 V HN 0.658 nan 8.190 nan 0.000 0.431 186 Q N 3.973 123.590 119.800 -0.304 0.000 2.309 186 Q HA 0.619 4.959 4.340 -0.001 0.000 0.264 186 Q C -1.080 174.473 176.000 -0.745 0.000 1.008 186 Q CA -0.590 54.964 55.803 -0.416 0.000 0.853 186 Q CB 2.703 31.296 28.738 -0.242 0.000 1.314 186 Q HN 0.766 nan 8.270 nan 0.000 0.448 187 H N 1.035 119.758 119.070 -0.578 0.000 2.821 187 H HA 0.593 5.149 4.556 -0.001 0.000 0.373 187 H C -0.962 173.924 175.328 -0.738 0.000 1.165 187 H CA -0.425 55.342 56.048 -0.468 0.000 1.154 187 H CB 1.709 31.345 29.762 -0.210 0.000 1.765 187 H HN 0.557 nan 8.280 nan 0.000 0.549 188 Y N -1.166 119.232 120.300 0.163 0.000 2.597 188 Y HA 0.071 4.621 4.550 -0.001 0.000 0.340 188 Y C 1.327 177.273 175.900 0.077 0.000 1.097 188 Y CA -0.926 57.228 58.100 0.089 0.000 1.037 188 Y CB 1.320 39.807 38.460 0.046 0.000 1.305 188 Y HN 0.617 nan 8.280 nan 0.000 0.463 189 S N -0.663 115.160 115.700 0.205 0.000 2.465 189 S HA -0.202 4.268 4.470 -0.001 0.000 0.241 189 S C 1.706 176.376 174.600 0.116 0.000 1.000 189 S CA 1.448 59.722 58.200 0.123 0.000 0.964 189 S CB -1.017 62.234 63.200 0.084 0.000 0.763 189 S HN 0.891 nan 8.310 nan 0.000 0.512 190 C N 0.957 120.342 119.300 0.141 0.000 2.442 190 C HA 0.232 4.692 4.460 -0.001 0.000 0.279 190 C C 1.346 176.409 174.990 0.122 0.000 1.237 190 C CA -0.403 58.677 59.018 0.105 0.000 1.722 190 C CB -1.794 25.991 27.740 0.073 0.000 2.056 190 C HN 0.653 nan 8.230 nan 0.000 0.469 191 C N 1.868 121.275 119.300 0.178 0.000 2.369 191 C HA 0.488 4.948 4.460 -0.001 0.000 0.322 191 C C -0.930 174.134 174.990 0.124 0.000 1.258 191 C CA -0.764 58.350 59.018 0.161 0.000 1.487 191 C CB 0.918 28.807 27.740 0.249 0.000 2.165 191 C HN 0.503 nan 8.230 nan 0.000 0.483 192 P HA -0.051 nan 4.420 nan 0.000 0.234 192 P C -0.087 177.257 177.300 0.073 0.000 1.167 192 P CA 1.071 64.252 63.100 0.136 0.000 0.763 192 P CB 0.260 32.070 31.700 0.183 0.000 0.835 193 E N 2.118 122.254 120.200 -0.107 0.000 2.197 193 E HA 0.327 4.676 4.350 -0.001 0.000 0.281 193 E C -2.299 173.950 176.600 -0.585 0.000 0.995 193 E CA -2.779 53.242 56.400 -0.632 0.000 0.808 193 E CB -0.159 29.221 29.700 -0.533 0.000 1.093 193 E HN 0.220 nan 8.360 nan 0.000 0.394 194 P HA 0.081 nan 4.420 nan 0.000 0.274 194 P C -1.102 175.825 177.300 -0.622 0.000 1.237 194 P CA -0.269 62.499 63.100 -0.553 0.000 0.793 194 P CB 0.453 31.862 31.700 -0.485 0.000 0.977 195 Y N 0.594 120.751 120.300 -0.239 0.000 2.393 195 Y HA 0.409 4.959 4.550 -0.000 0.000 0.341 195 Y C 0.616 176.464 175.900 -0.087 0.000 0.988 195 Y CA -0.843 57.202 58.100 -0.092 0.000 1.078 195 Y CB 1.474 39.947 38.460 0.022 0.000 1.203 195 Y HN 0.092 nan 8.280 nan 0.000 0.453 196 I N 2.602 123.243 120.570 0.117 0.000 2.562 196 I HA 0.481 4.651 4.170 -0.001 0.000 0.301 196 I C -0.791 175.411 176.117 0.141 0.000 1.003 196 I CA -0.954 60.395 61.300 0.081 0.000 1.127 196 I CB 1.600 39.629 38.000 0.048 0.000 1.304 196 I HN 0.788 nan 8.210 nan 0.000 0.446 197 D N 2.335 122.795 120.400 0.101 0.000 2.623 197 D HA 0.507 5.146 4.640 -0.001 0.000 0.241 197 D C -1.599 174.738 176.300 0.062 0.000 1.241 197 D CA -0.578 53.471 54.000 0.081 0.000 0.788 197 D CB 1.884 42.727 40.800 0.073 0.000 1.413 197 D HN 0.137 nan 8.370 nan 0.000 0.429 198 V N 1.283 121.241 119.914 0.072 0.000 2.370 198 V HA 0.477 4.596 4.120 -0.001 0.000 0.283 198 V C -0.520 175.630 176.094 0.094 0.000 1.023 198 V CA -0.762 61.595 62.300 0.094 0.000 0.857 198 V CB 1.203 33.106 31.823 0.134 0.000 0.985 198 V HN 0.649 nan 8.190 nan 0.000 0.443 199 N N 4.378 123.106 118.700 0.048 0.000 2.462 199 N HA 0.314 5.053 4.740 -0.001 0.000 0.242 199 N C -0.927 174.568 175.510 -0.026 0.000 1.010 199 N CA -0.406 52.653 53.050 0.015 0.000 0.939 199 N CB 1.143 39.639 38.487 0.015 0.000 1.127 199 N HN 0.571 nan 8.380 nan 0.000 0.509 200 L N 5.125 126.298 121.223 -0.084 0.000 2.260 200 L HA 0.477 4.816 4.340 -0.001 0.000 0.289 200 L C -1.194 175.591 176.870 -0.142 0.000 1.057 200 L CA -0.360 54.349 54.840 -0.218 0.000 0.811 200 L CB 0.763 42.522 42.059 -0.501 0.000 1.184 200 L HN 0.268 nan 8.230 nan 0.000 0.429 201 V N 6.183 126.044 119.914 -0.088 0.000 2.407 201 V HA 0.514 4.634 4.120 -0.001 0.000 0.291 201 V C -0.414 175.679 176.094 -0.002 0.000 1.018 201 V CA -0.678 61.611 62.300 -0.018 0.000 0.842 201 V CB 1.717 33.543 31.823 0.004 0.000 0.996 201 V HN 0.492 nan 8.190 nan 0.000 0.426 202 V N 4.703 124.651 119.914 0.056 0.000 2.495 202 V HA 0.508 4.628 4.120 -0.001 0.000 0.298 202 V C -0.066 176.158 176.094 0.216 0.000 1.031 202 V CA -0.973 61.384 62.300 0.095 0.000 0.871 202 V CB 1.886 33.747 31.823 0.063 0.000 0.988 202 V HN 0.746 nan 8.190 nan 0.000 0.432 203 K N 4.995 125.494 120.400 0.165 0.000 2.265 203 K HA 0.680 5.000 4.320 -0.001 0.000 0.267 203 K C -1.075 175.663 176.600 0.230 0.000 0.994 203 K CA -0.222 56.158 56.287 0.155 0.000 0.860 203 K CB 1.701 34.230 32.500 0.049 0.000 1.099 203 K HN 0.700 nan 8.250 nan 0.000 0.448 204 F N 0.436 120.381 119.950 -0.009 0.000 2.643 204 F HA 0.676 5.202 4.527 -0.000 0.000 0.314 204 F C -0.771 175.064 175.800 0.059 0.000 1.096 204 F CA -1.351 56.657 58.000 0.015 0.000 0.953 204 F CB 1.452 40.461 39.000 0.016 0.000 1.345 204 F HN 0.447 nan 8.300 nan 0.000 0.468 205 R N 0.204 120.813 120.500 0.181 0.000 2.734 205 R HA 0.492 4.831 4.340 -0.001 0.000 0.271 205 R C -1.658 174.806 176.300 0.275 0.000 1.021 205 R CA -1.029 55.141 56.100 0.117 0.000 0.893 205 R CB 1.711 32.024 30.300 0.021 0.000 1.244 205 R HN 0.788 nan 8.270 nan 0.000 0.464 206 E N 1.488 121.797 120.200 0.183 0.000 2.404 206 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 206 E C -0.044 176.556 176.600 0.001 0.000 1.074 206 E CA -0.395 56.028 56.400 0.037 0.000 0.917 206 E CB 0.710 30.399 29.700 -0.017 0.000 0.965 206 E HN 0.356 nan 8.360 nan 0.000 0.433 207 R N 0.000 120.463 120.500 -0.062 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 207 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 207 R CB 0.000 30.255 30.300 -0.074 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535