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_C 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 0.000 176.213 176.300 -0.144 0.000 2.045 -8 D CA 0.000 53.898 54.000 -0.169 0.000 0.868 -8 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 -7 Y N 0.627 120.931 120.300 0.006 0.000 2.224 -7 Y HA -0.012 4.403 4.550 -0.225 0.000 0.289 -7 Y C 2.762 178.668 175.900 0.010 0.000 1.146 -7 Y CA 1.605 59.709 58.100 0.007 0.000 1.182 -7 Y CB -0.066 38.397 38.460 0.004 0.000 0.983 -7 Y HN 0.166 nan 8.280 nan 0.000 0.524 -6 K N 0.274 120.768 120.400 0.156 0.000 2.009 -6 K HA -0.189 3.996 4.320 -0.225 0.000 0.210 -6 K C 1.525 178.170 176.600 0.074 0.000 1.049 -6 K CA 1.795 58.141 56.287 0.099 0.000 0.929 -6 K CB -0.226 32.318 32.500 0.073 0.000 0.714 -6 K HN 0.432 nan 8.250 nan 0.000 0.440 -5 D N 0.149 120.579 120.400 0.049 0.000 2.347 -5 D HA -0.129 4.376 4.640 -0.225 0.000 0.215 -5 D C 0.937 177.259 176.300 0.036 0.000 0.976 -5 D CA 0.697 54.718 54.000 0.034 0.000 0.884 -5 D CB -0.145 40.663 40.800 0.013 0.000 0.915 -5 D HN 0.134 nan 8.370 nan 0.000 0.526 -4 D N 1.142 121.571 120.400 0.048 0.000 2.103 -4 D HA -0.140 4.365 4.640 -0.225 0.000 0.199 -4 D C 1.568 177.912 176.300 0.073 0.000 0.978 -4 D CA 1.015 55.049 54.000 0.057 0.000 0.829 -4 D CB -0.265 40.583 40.800 0.079 0.000 0.981 -4 D HN 0.228 nan 8.370 nan 0.000 0.464 -3 D N 0.362 120.816 120.400 0.091 0.000 2.178 -3 D HA -0.133 4.372 4.640 -0.225 0.000 0.202 -3 D C 1.422 177.784 176.300 0.103 0.000 0.974 -3 D CA 0.898 54.949 54.000 0.084 0.000 0.841 -3 D CB 0.206 41.052 40.800 0.077 0.000 0.953 -3 D HN -0.067 nan 8.370 nan 0.000 0.478 -2 D N -0.278 120.180 120.400 0.096 0.000 2.149 -2 D HA -0.074 4.431 4.640 -0.225 0.000 0.201 -2 D C 1.871 178.214 176.300 0.072 0.000 0.972 -2 D CA 0.698 54.758 54.000 0.100 0.000 0.835 -2 D CB 0.077 40.914 40.800 0.061 0.000 0.966 -2 D HN 0.314 nan 8.370 nan 0.000 0.476 -1 K N 0.218 120.651 120.400 0.054 0.000 2.103 -1 K HA 0.012 4.197 4.320 -0.225 0.000 0.204 -1 K C 2.334 178.966 176.600 0.052 0.000 1.052 -1 K CA 0.286 56.595 56.287 0.037 0.000 0.945 -1 K CB 0.019 32.534 32.500 0.025 0.000 0.722 -1 K HN 0.118 nan 8.250 nan 0.000 0.443 0 L N 0.288 121.552 121.223 0.068 0.000 2.042 0 L HA -0.244 3.961 4.340 -0.225 0.000 0.210 0 L C 2.637 179.573 176.870 0.109 0.000 1.076 0 L CA 1.482 56.363 54.840 0.068 0.000 0.749 0 L CB -0.523 41.570 42.059 0.057 0.000 0.893 0 L HN 0.378 nan 8.230 nan 0.000 0.432 1 H N -0.657 118.416 119.070 0.006 0.000 2.289 1 H HA -0.230 4.191 4.556 -0.225 0.000 0.296 1 H C 2.514 177.844 175.328 0.003 0.000 1.091 1 H CA 1.616 57.666 56.048 0.003 0.000 1.274 1 H CB 0.222 29.988 29.762 0.006 0.000 1.364 1 H HN 0.383 nan 8.280 nan 0.000 0.490 2 S N -0.169 115.568 115.700 0.060 0.000 2.423 2 S HA -0.176 4.159 4.470 -0.225 0.000 0.231 2 S C 2.024 176.633 174.600 0.015 0.000 1.014 2 S CA 1.304 59.487 58.200 -0.029 0.000 0.965 2 S CB -0.172 62.994 63.200 -0.055 0.000 0.785 2 S HN 0.585 nan 8.310 nan 0.000 0.495 3 Q N 0.806 120.626 119.800 0.032 0.000 2.046 3 Q HA 0.083 4.288 4.340 -0.225 0.000 0.200 3 Q C 2.703 178.711 176.000 0.013 0.000 0.975 3 Q CA 1.357 57.168 55.803 0.013 0.000 0.836 3 Q CB -0.542 28.204 28.738 0.014 0.000 0.896 3 Q HN 0.764 nan 8.270 nan 0.000 0.428 4 A N 1.596 124.442 122.820 0.043 0.000 1.908 4 A HA -0.260 3.925 4.320 -0.225 0.000 0.218 4 A C 1.781 179.390 177.584 0.041 0.000 1.181 4 A CA 1.780 53.840 52.037 0.038 0.000 0.627 4 A CB -0.643 18.387 19.000 0.050 0.000 0.818 4 A HN 0.304 nan 8.150 nan 0.000 0.445 5 N N -0.309 118.437 118.700 0.077 0.000 2.069 5 N HA -0.150 4.454 4.740 -0.225 0.000 0.191 5 N C 1.574 177.093 175.510 0.015 0.000 1.031 5 N CA 1.568 54.662 53.050 0.073 0.000 0.852 5 N CB -0.587 37.946 38.487 0.077 0.000 1.018 5 N HN 0.408 nan 8.380 nan 0.000 0.423 6 L N 0.360 121.557 121.223 -0.043 0.000 2.056 6 L HA -0.001 4.204 4.340 -0.225 0.000 0.207 6 L C 2.139 178.895 176.870 -0.191 0.000 1.078 6 L CA 1.416 56.167 54.840 -0.147 0.000 0.749 6 L CB -0.773 41.216 42.059 -0.117 0.000 0.901 6 L HN 0.047 nan 8.230 nan 0.000 0.433 7 M N -0.408 119.128 119.600 -0.108 0.000 2.080 7 M HA -0.228 4.117 4.480 -0.225 0.000 0.260 7 M C 2.488 178.740 176.300 -0.081 0.000 1.068 7 M CA 1.776 57.017 55.300 -0.099 0.000 1.109 7 M CB -0.525 32.045 32.600 -0.050 0.000 1.342 7 M HN 0.235 nan 8.290 nan 0.000 0.405 8 R N -0.651 119.834 120.500 -0.025 0.000 2.080 8 R HA -0.200 4.005 4.340 -0.225 0.000 0.236 8 R C 2.073 178.400 176.300 0.044 0.000 1.137 8 R CA 1.899 58.025 56.100 0.044 0.000 0.943 8 R CB -0.686 29.668 30.300 0.091 0.000 0.846 8 R HN 0.389 nan 8.270 nan 0.000 0.431 9 L N 1.423 122.600 121.223 -0.077 0.000 1.989 9 L HA -0.178 4.027 4.340 -0.225 0.000 0.211 9 L C 1.813 178.361 176.870 -0.536 0.000 1.071 9 L CA 1.939 56.460 54.840 -0.532 0.000 0.749 9 L CB -0.465 41.046 42.059 -0.913 0.000 0.890 9 L HN 0.104 nan 8.230 nan 0.000 0.431 10 K N -0.836 119.250 120.400 -0.523 0.000 2.026 10 K HA -0.167 4.018 4.320 -0.225 0.000 0.208 10 K C 2.316 178.840 176.600 -0.127 0.000 1.048 10 K CA 1.607 57.614 56.287 -0.467 0.000 0.929 10 K CB -0.393 31.826 32.500 -0.468 0.000 0.713 10 K HN 0.532 nan 8.250 nan 0.000 0.439 11 S N 1.450 117.127 115.700 -0.038 0.000 2.368 11 S HA -0.195 4.140 4.470 -0.225 0.000 0.225 11 S C 1.526 176.213 174.600 0.147 0.000 1.030 11 S CA 1.795 60.089 58.200 0.158 0.000 0.999 11 S CB -0.260 63.001 63.200 0.102 0.000 0.844 11 S HN 0.162 nan 8.310 nan 0.000 0.459 12 D N 1.313 121.745 120.400 0.052 0.000 2.117 12 D HA 0.004 4.509 4.640 -0.225 0.000 0.197 12 D C 2.009 178.325 176.300 0.027 0.000 0.987 12 D CA 1.043 55.075 54.000 0.053 0.000 0.829 12 D CB -0.473 40.401 40.800 0.123 0.000 0.961 12 D HN 0.396 nan 8.370 nan 0.000 0.460 13 L N -0.133 121.079 121.223 -0.017 0.000 2.056 13 L HA -0.131 4.074 4.340 -0.225 0.000 0.207 13 L C 2.357 179.304 176.870 0.127 0.000 1.078 13 L CA 0.911 55.774 54.840 0.039 0.000 0.749 13 L CB -0.351 41.702 42.059 -0.009 0.000 0.901 13 L HN 0.061 nan 8.230 nan 0.000 0.433 14 F N 0.412 120.356 119.950 -0.010 0.000 2.187 14 F HA -0.052 4.340 4.527 -0.225 0.000 0.295 14 F C 2.078 177.898 175.800 0.033 0.000 1.091 14 F CA 1.128 59.142 58.000 0.023 0.000 1.308 14 F CB -0.391 38.610 39.000 0.002 0.000 1.030 14 F HN 0.003 nan 8.300 nan 0.000 0.487 15 N N 1.537 119.908 118.700 -0.549 0.000 2.521 15 N HA -0.074 4.531 4.740 -0.225 0.000 0.188 15 N C 0.085 175.453 175.510 -0.236 0.000 1.146 15 N CA 0.271 52.983 53.050 -0.563 0.000 0.893 15 N CB -0.492 37.784 38.487 -0.352 0.000 0.975 15 N HN 0.483 nan 8.380 nan 0.000 0.451 16 R N 0.510 120.940 120.500 -0.117 0.000 2.570 16 R HA 0.156 4.361 4.340 -0.225 0.000 0.277 16 R C 0.371 176.644 176.300 -0.045 0.000 1.039 16 R CA -0.139 55.938 56.100 -0.038 0.000 1.065 16 R CB 0.562 30.876 30.300 0.024 0.000 0.964 16 R HN -0.251 nan 8.270 nan 0.000 0.428 17 S N 3.256 118.937 115.700 -0.032 0.000 2.596 17 S HA 0.134 4.469 4.470 -0.225 0.000 0.260 17 S C -1.566 173.028 174.600 -0.011 0.000 1.336 17 S CA -0.834 57.349 58.200 -0.028 0.000 0.993 17 S CB 0.180 63.366 63.200 -0.023 0.000 0.923 17 S HN 0.813 nan 8.310 nan 0.000 0.567 18 P HA -0.221 nan 4.420 nan 0.000 0.019 18 P C -0.082 177.231 177.300 0.023 0.000 0.888 18 P CA 0.871 63.968 63.100 -0.006 0.000 1.033 18 P CB -1.624 30.059 31.700 -0.027 0.000 1.903 19 M N -3.268 116.348 119.600 0.026 0.000 2.621 19 M HA -0.152 4.193 4.480 -0.225 0.000 0.511 19 M C -0.016 176.378 176.300 0.156 0.000 1.534 19 M CA 0.347 55.692 55.300 0.076 0.000 0.989 19 M CB -1.574 31.046 32.600 0.032 0.000 1.872 19 M HN -0.014 nan 8.290 nan 0.000 0.513 20 Y N 6.142 126.454 120.300 0.020 0.000 2.839 20 Y HA -0.115 4.302 4.550 -0.222 0.000 0.397 20 Y C -1.608 174.282 175.900 -0.017 0.000 1.089 20 Y CA 0.110 58.203 58.100 -0.011 0.000 1.553 20 Y CB -0.100 38.356 38.460 -0.007 0.000 1.015 20 Y HN 0.730 nan 8.280 nan 0.000 0.528 21 P HA 0.336 nan 4.420 nan 0.000 0.254 21 P C 0.200 177.648 177.300 0.248 0.000 1.620 21 P CA 0.767 64.007 63.100 0.233 0.000 1.050 21 P CB 0.051 31.806 31.700 0.091 0.000 1.539 22 G N 1.864 110.875 108.800 0.351 0.000 2.712 22 G HA2 -0.109 3.716 3.960 -0.225 0.000 0.686 22 G HA3 -0.109 3.716 3.960 -0.225 0.000 0.686 22 G C -3.120 171.782 174.900 0.002 0.000 1.321 22 G CA -0.980 44.112 45.100 -0.013 0.000 0.813 22 G HN 0.125 nan 8.290 nan 0.000 0.599 23 P HA 0.396 nan 4.420 nan 0.000 0.269 23 P C 0.461 177.675 177.300 -0.145 0.000 1.209 23 P CA 0.798 63.710 63.100 -0.313 0.000 0.776 23 P CB 1.124 32.532 31.700 -0.486 0.000 0.876 24 T N -1.866 112.634 114.554 -0.090 0.000 2.804 24 T HA 0.375 4.590 4.350 -0.225 0.000 0.290 24 T C 1.092 175.786 174.700 -0.010 0.000 1.099 24 T CA -0.823 61.278 62.100 0.003 0.000 1.011 24 T CB 1.454 70.315 68.868 -0.012 0.000 1.291 24 T HN 0.130 nan 8.240 nan 0.000 0.523 25 K N 0.288 120.693 120.400 0.009 0.000 2.032 25 K HA -0.095 4.090 4.320 -0.225 0.000 0.209 25 K C 1.421 177.978 176.600 -0.071 0.000 1.048 25 K CA 2.017 58.285 56.287 -0.032 0.000 0.927 25 K CB -0.187 32.276 32.500 -0.063 0.000 0.712 25 K HN 0.574 nan 8.250 nan 0.000 0.441 26 D N 0.300 120.659 120.400 -0.068 0.000 2.363 26 D HA -0.090 4.415 4.640 -0.225 0.000 0.220 26 D C 0.116 176.368 176.300 -0.080 0.000 0.994 26 D CA 0.920 54.875 54.000 -0.075 0.000 0.890 26 D CB 0.139 40.898 40.800 -0.068 0.000 0.906 26 D HN 0.155 nan 8.370 nan 0.000 0.530 27 D N 0.237 120.584 120.400 -0.089 0.000 2.945 27 D HA 0.131 4.636 4.640 -0.225 0.000 0.340 27 D C -2.574 173.660 176.300 -0.110 0.000 1.240 27 D CA -1.725 52.205 54.000 -0.116 0.000 0.749 27 D CB 1.072 41.766 40.800 -0.177 0.000 1.217 27 D HN -0.093 nan 8.370 nan 0.000 0.514 28 P HA 0.340 nan 4.420 nan 0.000 0.275 28 P C -0.712 176.564 177.300 -0.041 0.000 1.266 28 P CA -0.709 62.363 63.100 -0.047 0.000 0.793 28 P CB 1.433 33.133 31.700 0.000 0.000 1.074 29 L N -0.635 120.572 121.223 -0.027 0.000 2.434 29 L HA 0.500 4.705 4.340 -0.225 0.000 0.260 29 L C -0.981 175.919 176.870 0.052 0.000 0.983 29 L CA -0.044 54.801 54.840 0.009 0.000 0.820 29 L CB 2.231 44.261 42.059 -0.049 0.000 1.361 29 L HN 0.276 nan 8.230 nan 0.000 0.410 30 T N 3.080 117.693 114.554 0.097 0.000 2.779 30 T HA 0.626 4.841 4.350 -0.225 0.000 0.280 30 T C -0.760 174.041 174.700 0.167 0.000 0.987 30 T CA -0.420 61.745 62.100 0.108 0.000 0.966 30 T CB 1.449 70.370 68.868 0.087 0.000 0.933 30 T HN 0.318 nan 8.240 nan 0.000 0.442 31 V N 3.811 123.815 119.914 0.150 0.000 2.398 31 V HA 0.416 4.401 4.120 -0.225 0.000 0.286 31 V C 0.418 176.592 176.094 0.135 0.000 1.026 31 V CA -0.677 61.738 62.300 0.191 0.000 0.868 31 V CB 1.691 33.596 31.823 0.137 0.000 0.982 31 V HN 0.962 nan 8.190 nan 0.000 0.443 32 T N 6.782 121.420 114.554 0.140 0.000 2.767 32 T HA 0.587 4.802 4.350 -0.225 0.000 0.288 32 T C -0.297 174.413 174.700 0.017 0.000 0.963 32 T CA -0.226 61.913 62.100 0.066 0.000 1.019 32 T CB 0.688 69.585 68.868 0.049 0.000 0.923 32 T HN 0.328 nan 8.240 nan 0.000 0.468 33 L N 2.671 123.868 121.223 -0.044 0.000 2.325 33 L HA 0.799 5.004 4.340 -0.225 0.000 0.278 33 L C 0.588 177.322 176.870 -0.226 0.000 1.023 33 L CA -0.624 54.107 54.840 -0.182 0.000 0.811 33 L CB 1.724 43.664 42.059 -0.198 0.000 1.249 33 L HN 0.793 nan 8.230 nan 0.000 0.431 34 G N 1.816 110.380 108.800 -0.395 0.000 2.659 34 G HA2 0.677 4.502 3.960 -0.225 0.000 0.296 34 G HA3 0.677 4.502 3.960 -0.225 0.000 0.296 34 G C -1.797 172.750 174.900 -0.588 0.000 1.369 34 G CA -0.339 44.575 45.100 -0.310 0.000 0.937 34 G HN 0.253 nan 8.290 nan 0.000 0.485 35 F N 0.445 120.314 119.950 -0.136 0.000 2.493 35 F HA 0.482 4.854 4.527 -0.258 0.000 0.329 35 F C 0.499 176.268 175.800 -0.053 0.000 1.126 35 F CA -0.624 57.291 58.000 -0.142 0.000 0.937 35 F CB 2.927 41.749 39.000 -0.297 0.000 1.146 35 F HN 0.213 nan 8.300 nan 0.000 0.442 36 T N 5.065 119.715 114.554 0.159 0.000 2.781 36 T HA 0.336 4.551 4.350 -0.225 0.000 0.305 36 T C -0.649 174.090 174.700 0.065 0.000 1.001 36 T CA -0.340 61.810 62.100 0.084 0.000 0.950 36 T CB 0.407 69.302 68.868 0.045 0.000 0.955 36 T HN 0.306 nan 8.240 nan 0.000 0.471 37 L N 4.207 125.490 121.223 0.100 0.000 2.281 37 L HA 0.343 4.548 4.340 -0.225 0.000 0.285 37 L C 1.091 178.055 176.870 0.156 0.000 1.074 37 L CA 0.437 55.370 54.840 0.156 0.000 0.817 37 L CB 0.853 43.007 42.059 0.158 0.000 1.168 37 L HN 0.629 nan 8.230 nan 0.000 0.434 38 Q N 1.703 121.513 119.800 0.018 0.000 2.287 38 Q HA 0.149 4.354 4.340 -0.225 0.000 0.201 38 Q C -0.465 175.326 176.000 -0.348 0.000 0.946 38 Q CA 0.534 56.242 55.803 -0.157 0.000 0.868 38 Q CB 0.722 29.301 28.738 -0.265 0.000 0.967 38 Q HN 0.690 nan 8.270 nan 0.000 0.516 39 D N -0.916 119.369 120.400 -0.191 0.000 2.927 39 D HA 0.292 4.797 4.640 -0.225 0.000 0.219 39 D C -1.465 174.865 176.300 0.050 0.000 1.248 39 D CA -0.399 53.453 54.000 -0.247 0.000 0.861 39 D CB 1.605 42.308 40.800 -0.161 0.000 1.677 39 D HN -0.006 nan 8.370 nan 0.000 0.511 40 I N 3.976 124.652 120.570 0.176 0.000 2.291 40 I HA 0.123 4.158 4.170 -0.225 0.000 0.292 40 I C 1.412 177.623 176.117 0.157 0.000 1.064 40 I CA -0.488 60.864 61.300 0.088 0.000 1.269 40 I CB 1.437 39.390 38.000 -0.079 0.000 1.418 40 I HN 0.262 nan 8.210 nan 0.000 0.485 41 V N 5.253 125.220 119.914 0.088 0.000 2.346 41 V HA 0.002 3.987 4.120 -0.225 0.000 0.244 41 V C 0.926 177.131 176.094 0.185 0.000 1.037 41 V CA 1.308 63.680 62.300 0.121 0.000 1.029 41 V CB -0.321 31.534 31.823 0.054 0.000 0.663 41 V HN 0.645 nan 8.190 nan 0.000 0.454 42 K N -0.215 120.242 120.400 0.096 0.000 2.525 42 K HA 0.652 4.837 4.320 -0.225 0.000 0.254 42 K C -1.640 174.939 176.600 -0.036 0.000 0.934 42 K CA -0.314 56.034 56.287 0.101 0.000 0.802 42 K CB 2.266 34.802 32.500 0.060 0.000 1.295 42 K HN 0.172 nan 8.250 nan 0.000 0.433 43 A N 3.449 126.276 122.820 0.010 0.000 2.431 43 A HA 0.227 4.412 4.320 -0.225 0.000 0.318 43 A C -1.010 176.595 177.584 0.035 0.000 1.330 43 A CA -0.574 51.434 52.037 -0.048 0.000 0.804 43 A CB 0.579 19.523 19.000 -0.094 0.000 1.135 43 A HN 0.635 nan 8.150 nan 0.000 0.483 44 D N 2.772 123.169 120.400 -0.005 0.000 2.365 44 D HA 0.172 4.677 4.640 -0.225 0.000 0.237 44 D C 1.265 177.564 176.300 -0.002 0.000 1.190 44 D CA 0.508 54.513 54.000 0.008 0.000 0.867 44 D CB 1.034 41.830 40.800 -0.006 0.000 1.050 44 D HN 0.453 nan 8.370 nan 0.000 0.491 45 S N 1.318 117.029 115.700 0.017 0.000 2.527 45 S HA -0.104 4.231 4.470 -0.225 0.000 0.222 45 S C 1.607 176.208 174.600 0.002 0.000 0.985 45 S CA 0.398 58.604 58.200 0.009 0.000 0.921 45 S CB -0.055 63.158 63.200 0.022 0.000 0.772 45 S HN 0.345 nan 8.310 nan 0.000 0.529 46 S N 1.202 116.904 115.700 0.003 0.000 2.558 46 S HA 0.055 4.390 4.470 -0.225 0.000 0.217 46 S C 1.414 176.010 174.600 -0.005 0.000 0.975 46 S CA 0.547 58.747 58.200 0.001 0.000 0.912 46 S CB -0.420 62.783 63.200 0.005 0.000 0.776 46 S HN 0.727 nan 8.310 nan 0.000 0.526 47 T N -2.296 112.251 114.554 -0.012 0.000 3.087 47 T HA 0.274 4.488 4.350 -0.225 0.000 0.283 47 T C 0.021 174.702 174.700 -0.032 0.000 0.956 47 T CA -0.369 61.720 62.100 -0.018 0.000 0.894 47 T CB -0.411 68.447 68.868 -0.017 0.000 1.160 47 T HN 0.168 nan 8.240 nan 0.000 0.532 48 N N 2.308 120.985 118.700 -0.038 0.000 2.705 48 N HA -0.135 4.470 4.740 -0.225 0.000 0.255 48 N C -0.854 174.593 175.510 -0.106 0.000 1.008 48 N CA 0.933 53.946 53.050 -0.061 0.000 0.742 48 N CB -1.142 37.316 38.487 -0.049 0.000 0.906 48 N HN 0.763 nan 8.380 nan 0.000 0.541 49 E N -0.529 119.602 120.200 -0.115 0.000 2.199 49 E HA 0.622 4.837 4.350 -0.225 0.000 0.269 49 E C -0.514 175.953 176.600 -0.221 0.000 0.899 49 E CA -0.816 55.483 56.400 -0.169 0.000 0.772 49 E CB 2.317 31.963 29.700 -0.090 0.000 1.155 49 E HN -0.058 nan 8.360 nan 0.000 0.408 50 V N 2.605 122.275 119.914 -0.407 0.000 2.680 50 V HA 0.253 4.237 4.120 -0.225 0.000 0.309 50 V C -1.143 174.840 176.094 -0.186 0.000 1.052 50 V CA -0.867 61.211 62.300 -0.370 0.000 0.908 50 V CB 2.166 33.678 31.823 -0.518 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 4.542 124.905 120.400 -0.063 0.000 2.349 51 D HA 0.583 5.088 4.640 -0.225 0.000 0.232 51 D C -0.538 175.815 176.300 0.089 0.000 1.071 51 D CA -0.021 54.012 54.000 0.055 0.000 0.832 51 D CB 1.362 42.180 40.800 0.030 0.000 1.086 51 D HN 0.272 nan 8.370 nan 0.000 0.504 52 L N 1.398 122.741 121.223 0.200 0.000 2.331 52 L HA 0.656 4.861 4.340 -0.225 0.000 0.275 52 L C -0.409 176.542 176.870 0.135 0.000 1.022 52 L CA -1.248 53.712 54.840 0.200 0.000 0.812 52 L CB 1.860 44.107 42.059 0.313 0.000 1.257 52 L HN -0.003 nan 8.230 nan 0.000 0.435 53 V N 2.623 122.583 119.914 0.076 0.000 2.444 53 V HA 0.486 4.471 4.120 -0.225 0.000 0.294 53 V C -1.010 175.080 176.094 -0.007 0.000 1.022 53 V CA -0.523 61.739 62.300 -0.063 0.000 0.850 53 V CB 1.293 33.066 31.823 -0.084 0.000 0.992 53 V HN 0.662 nan 8.190 nan 0.000 0.426 54 Y N 2.556 122.870 120.300 0.022 0.000 2.615 54 Y HA 0.726 5.330 4.550 0.090 0.000 0.341 54 Y C -1.379 174.604 175.900 0.138 0.000 1.089 54 Y CA -1.989 56.119 58.100 0.014 0.000 1.049 54 Y CB 1.331 39.856 38.460 0.109 0.000 1.296 54 Y HN 0.483 nan 8.280 nan 0.000 0.470 55 Y N 1.045 121.470 120.300 0.209 0.000 2.328 55 Y HA 0.317 4.674 4.550 -0.321 0.000 0.337 55 Y C 0.062 176.034 175.900 0.120 0.000 1.008 55 Y CA -0.946 57.197 58.100 0.071 0.000 1.129 55 Y CB 1.635 40.093 38.460 -0.002 0.000 1.185 55 Y HN 0.641 nan 8.280 nan 0.000 0.476 56 E N 4.917 125.222 120.200 0.176 0.000 2.073 56 E HA 0.079 4.293 4.350 -0.225 0.000 0.269 56 E C -1.008 175.429 176.600 -0.272 0.000 0.917 56 E CA -0.634 55.663 56.400 -0.171 0.000 0.757 56 E CB 0.979 30.654 29.700 -0.042 0.000 1.111 56 E HN 0.661 nan 8.360 nan 0.000 0.410 57 Q N 4.692 124.301 119.800 -0.319 0.000 2.303 57 Q HA 0.206 4.411 4.340 -0.225 0.000 0.257 57 Q C -1.041 174.860 176.000 -0.165 0.000 0.941 57 Q CA -0.448 55.233 55.803 -0.203 0.000 0.931 57 Q CB 1.146 29.804 28.738 -0.134 0.000 1.215 57 Q HN 0.518 nan 8.270 nan 0.000 0.437 58 Q N 2.987 122.769 119.800 -0.031 0.000 2.342 58 Q HA 0.572 4.777 4.340 -0.225 0.000 0.267 58 Q C -1.041 175.115 176.000 0.261 0.000 1.038 58 Q CA -0.830 55.073 55.803 0.167 0.000 0.832 58 Q CB 2.430 31.378 28.738 0.351 0.000 1.323 58 Q HN 0.453 nan 8.270 nan 0.000 0.448 59 R N 1.954 122.647 120.500 0.322 0.000 2.604 59 R HA 0.528 4.733 4.340 -0.225 0.000 0.281 59 R C -1.916 174.642 176.300 0.430 0.000 1.020 59 R CA -0.420 55.793 56.100 0.188 0.000 0.899 59 R CB 1.832 32.158 30.300 0.043 0.000 1.205 59 R HN 0.834 nan 8.270 nan 0.000 0.450 60 W N 1.556 122.890 121.300 0.057 0.000 3.005 60 W HA 0.546 5.066 4.660 -0.234 0.000 0.343 60 W C -1.777 174.773 176.519 0.051 0.000 1.243 60 W CA -0.955 56.434 57.345 0.073 0.000 1.186 60 W CB 1.010 30.558 29.460 0.147 0.000 1.453 60 W HN 0.342 nan 8.180 nan 0.000 0.575 61 K N 2.095 122.619 120.400 0.207 0.000 2.507 61 K HA 0.624 4.809 4.320 -0.225 0.000 0.252 61 K C -1.816 174.884 176.600 0.166 0.000 0.943 61 K CA -0.606 55.718 56.287 0.062 0.000 0.808 61 K CB 1.373 33.882 32.500 0.015 0.000 1.142 61 K HN 0.713 nan 8.250 nan 0.000 0.426 62 L N 4.049 125.363 121.223 0.152 0.000 2.341 62 L HA 0.337 4.542 4.340 -0.225 0.000 0.278 62 L C 0.951 177.895 176.870 0.124 0.000 1.005 62 L CA -1.025 53.943 54.840 0.213 0.000 0.818 62 L CB 1.610 43.883 42.059 0.357 0.000 1.259 62 L HN 0.689 nan 8.230 nan 0.000 0.418 63 N N 0.875 119.624 118.700 0.081 0.000 2.149 63 N HA -0.161 4.444 4.740 -0.225 0.000 0.188 63 N C 1.705 177.267 175.510 0.087 0.000 1.019 63 N CA 1.702 54.783 53.050 0.051 0.000 0.857 63 N CB 0.034 38.529 38.487 0.014 0.000 0.997 63 N HN 0.729 nan 8.380 nan 0.000 0.426 64 S N -0.459 115.314 115.700 0.122 0.000 2.603 64 S HA 0.077 4.412 4.470 -0.225 0.000 0.229 64 S C 1.485 176.208 174.600 0.205 0.000 0.972 64 S CA 0.278 58.571 58.200 0.154 0.000 0.935 64 S CB -0.165 63.141 63.200 0.177 0.000 0.769 64 S HN 0.251 nan 8.310 nan 0.000 0.536 65 L N 0.156 121.506 121.223 0.212 0.000 2.766 65 L HA 0.405 4.610 4.340 -0.225 0.000 0.242 65 L C 0.540 177.599 176.870 0.315 0.000 1.136 65 L CA -0.162 54.843 54.840 0.275 0.000 0.933 65 L CB -0.065 42.134 42.059 0.233 0.000 1.241 65 L HN 0.289 nan 8.230 nan 0.000 0.522 66 M N 0.626 120.341 119.600 0.192 0.000 2.248 66 M HA 0.131 4.475 4.480 -0.225 0.000 0.337 66 M C -0.614 175.869 176.300 0.306 0.000 1.121 66 M CA 0.559 55.924 55.300 0.110 0.000 1.155 66 M CB 0.560 33.189 32.600 0.048 0.000 1.514 66 M HN 0.164 nan 8.290 nan 0.000 0.452 67 W N 1.488 122.843 121.300 0.091 0.000 3.074 67 W HA 0.487 5.010 4.660 -0.228 0.000 0.332 67 W C -1.939 174.684 176.519 0.174 0.000 1.253 67 W CA -1.059 56.346 57.345 0.099 0.000 1.180 67 W CB 0.501 29.917 29.460 -0.072 0.000 1.445 67 W HN 0.418 nan 8.180 nan 0.000 0.573 68 D N 2.390 123.048 120.400 0.429 0.000 2.396 68 D HA 0.378 4.883 4.640 -0.225 0.000 0.225 68 D C -1.513 175.053 176.300 0.443 0.000 1.121 68 D CA -2.525 51.643 54.000 0.281 0.000 0.853 68 D CB 1.907 42.838 40.800 0.219 0.000 1.043 68 D HN 0.051 nan 8.370 nan 0.000 0.500 69 P HA -0.138 nan 4.420 nan 0.000 0.218 69 P C 0.834 178.278 177.300 0.239 0.000 1.146 69 P CA 0.771 64.056 63.100 0.309 0.000 0.813 69 P CB 0.300 31.987 31.700 -0.022 0.000 0.778 70 N N -0.493 118.297 118.700 0.151 0.000 2.289 70 N HA -0.129 4.476 4.740 -0.225 0.000 0.184 70 N C 1.379 176.938 175.510 0.081 0.000 1.016 70 N CA 1.060 54.166 53.050 0.094 0.000 0.872 70 N CB -0.421 38.101 38.487 0.058 0.000 0.973 70 N HN 0.355 nan 8.380 nan 0.000 0.433 71 E N -1.197 119.072 120.200 0.115 0.000 2.442 71 E HA -0.000 4.215 4.350 -0.225 0.000 0.195 71 E C -0.219 176.188 176.600 -0.322 0.000 1.030 71 E CA 0.317 56.660 56.400 -0.094 0.000 0.869 71 E CB 0.202 29.827 29.700 -0.125 0.000 0.857 71 E HN 0.412 nan 8.360 nan 0.000 0.505 72 Y N -0.203 120.154 120.300 0.096 0.000 2.516 72 Y HA 0.302 4.718 4.550 -0.224 0.000 0.341 72 Y C 0.769 176.691 175.900 0.036 0.000 0.912 72 Y CA -0.518 57.602 58.100 0.035 0.000 1.167 72 Y CB 1.201 39.629 38.460 -0.054 0.000 1.195 72 Y HN -0.010 nan 8.280 nan 0.000 0.610 73 G N 1.565 110.430 108.800 0.108 0.000 2.366 73 G HA2 -0.408 3.417 3.960 -0.225 0.000 0.299 73 G HA3 -0.408 3.417 3.960 -0.225 0.000 0.299 73 G C 0.438 175.373 174.900 0.058 0.000 1.020 73 G CA 0.733 45.865 45.100 0.054 0.000 1.026 73 G HN 0.707 nan 8.290 nan 0.000 0.512 74 N N -2.365 116.393 118.700 0.097 0.000 2.713 74 N HA -0.207 4.398 4.740 -0.225 0.000 0.251 74 N C 0.712 176.296 175.510 0.122 0.000 1.117 74 N CA 1.529 54.630 53.050 0.085 0.000 0.770 74 N CB -1.355 37.151 38.487 0.032 0.000 1.137 74 N HN 0.826 nan 8.380 nan 0.000 0.566 75 I N 0.746 121.432 120.570 0.195 0.000 2.598 75 I HA -0.049 3.986 4.170 -0.225 0.000 0.284 75 I C 1.771 178.154 176.117 0.443 0.000 1.140 75 I CA 0.856 62.305 61.300 0.249 0.000 1.420 75 I CB 0.653 38.758 38.000 0.175 0.000 1.387 75 I HN 0.262 nan 8.210 nan 0.000 0.553 76 T N 0.061 114.825 114.554 0.350 0.000 2.985 76 T HA 0.171 4.386 4.350 -0.225 0.000 0.254 76 T C -0.077 174.915 174.700 0.486 0.000 1.021 76 T CA -0.207 62.077 62.100 0.307 0.000 0.957 76 T CB 0.094 69.022 68.868 0.100 0.000 1.047 76 T HN 0.706 nan 8.240 nan 0.000 0.511 77 D N 0.802 121.524 120.400 0.538 0.000 2.706 77 D HA 0.389 4.894 4.640 -0.225 0.000 0.227 77 D C -1.076 175.449 176.300 0.374 0.000 1.233 77 D CA -0.903 53.353 54.000 0.427 0.000 0.768 77 D CB 0.704 41.601 40.800 0.163 0.000 1.490 77 D HN 0.339 nan 8.370 nan 0.000 0.458 78 F N -1.363 118.686 119.950 0.164 0.000 2.613 78 F HA 0.817 5.210 4.527 -0.223 0.000 0.310 78 F C -0.732 175.081 175.800 0.023 0.000 1.085 78 F CA -1.190 56.835 58.000 0.041 0.000 0.945 78 F CB 1.459 40.427 39.000 -0.053 0.000 1.298 78 F HN 0.091 nan 8.300 nan 0.000 0.455 79 R N 1.053 121.641 120.500 0.147 0.000 2.349 79 R HA 0.708 4.913 4.340 -0.225 0.000 0.299 79 R C -0.643 175.760 176.300 0.171 0.000 1.027 79 R CA -0.392 55.741 56.100 0.055 0.000 0.958 79 R CB 1.689 32.015 30.300 0.043 0.000 1.047 79 R HN 0.904 nan 8.270 nan 0.000 0.468 80 T N 0.219 114.822 114.554 0.083 0.000 2.868 80 T HA 0.288 4.503 4.350 -0.225 0.000 0.306 80 T C -0.877 173.837 174.700 0.022 0.000 1.224 80 T CA -0.599 61.570 62.100 0.115 0.000 1.012 80 T CB 1.321 70.340 68.868 0.251 0.000 1.221 80 T HN 0.509 nan 8.240 nan 0.000 0.499 81 S N 1.675 117.380 115.700 0.008 0.000 2.549 81 S HA 0.370 4.705 4.470 -0.225 0.000 0.286 81 S C 1.633 176.191 174.600 -0.070 0.000 1.314 81 S CA 0.196 58.380 58.200 -0.027 0.000 1.062 81 S CB 0.355 63.540 63.200 -0.026 0.000 0.865 81 S HN 0.892 nan 8.310 nan 0.000 0.498 82 A N 4.504 127.239 122.820 -0.142 0.000 2.070 82 A HA 0.157 4.342 4.320 -0.225 0.000 0.220 82 A C 2.206 179.675 177.584 -0.191 0.000 1.159 82 A CA 1.512 53.371 52.037 -0.295 0.000 0.656 82 A CB -1.032 17.596 19.000 -0.620 0.000 0.800 82 A HN 1.262 nan 8.150 nan 0.000 0.453 83 A N -0.453 122.302 122.820 -0.107 0.000 2.167 83 A HA -0.004 4.181 4.320 -0.225 0.000 0.214 83 A C 1.320 178.888 177.584 -0.026 0.000 1.151 83 A CA 1.243 53.241 52.037 -0.065 0.000 0.735 83 A CB -0.233 18.741 19.000 -0.042 0.000 0.802 83 A HN 0.399 nan 8.150 nan 0.000 0.467 84 D N -0.161 120.229 120.400 -0.017 0.000 2.355 84 D HA 0.141 4.646 4.640 -0.225 0.000 0.218 84 D C 0.695 177.045 176.300 0.083 0.000 1.004 84 D CA 0.647 54.662 54.000 0.025 0.000 0.880 84 D CB 0.100 40.908 40.800 0.015 0.000 0.911 84 D HN 0.724 nan 8.370 nan 0.000 0.528 85 I N -4.607 116.001 120.570 0.063 0.000 2.969 85 I HA 0.449 4.484 4.170 -0.225 0.000 0.307 85 I C -0.766 175.419 176.117 0.113 0.000 1.149 85 I CA -1.538 59.839 61.300 0.128 0.000 1.008 85 I CB 1.811 39.902 38.000 0.152 0.000 1.232 85 I HN -0.250 nan 8.210 nan 0.000 0.435 86 W N 4.542 125.815 121.300 -0.045 0.000 2.223 86 W HA 0.466 4.997 4.660 -0.215 0.000 0.334 86 W C -0.304 176.155 176.519 -0.100 0.000 1.334 86 W CA 0.951 58.218 57.345 -0.131 0.000 1.246 86 W CB 0.797 30.046 29.460 -0.351 0.000 1.184 86 W HN 0.785 nan 8.180 nan 0.000 0.563 87 T N 4.776 118.700 114.554 -1.050 0.000 2.906 87 T HA 0.569 4.784 4.350 -0.225 0.000 0.295 87 T C -2.644 170.922 174.700 -1.889 0.000 1.061 87 T CA -2.124 59.275 62.100 -1.169 0.000 1.000 87 T CB 1.703 70.244 68.868 -0.546 0.000 1.103 87 T HN 0.310 nan 8.240 nan 0.000 0.486 88 P HA 0.259 nan 4.420 nan 0.000 0.277 88 P C -0.426 176.614 177.300 -0.434 0.000 1.240 88 P CA -0.254 62.243 63.100 -1.003 0.000 0.798 88 P CB 0.576 31.942 31.700 -0.558 0.000 0.979 89 D N 1.768 122.089 120.400 -0.131 0.000 3.060 89 D HA 0.061 4.566 4.640 -0.225 0.000 0.245 89 D C 0.122 176.511 176.300 0.149 0.000 1.274 89 D CA -0.290 53.726 54.000 0.028 0.000 0.864 89 D CB -0.583 40.301 40.800 0.140 0.000 1.073 89 D HN 0.083 nan 8.370 nan 0.000 0.473 90 I N 1.605 122.242 120.570 0.111 0.000 2.505 90 I HA 0.100 4.135 4.170 -0.225 0.000 0.287 90 I C 0.460 176.722 176.117 0.242 0.000 1.104 90 I CA 0.225 61.641 61.300 0.194 0.000 1.387 90 I CB 0.021 38.110 38.000 0.149 0.000 1.404 90 I HN -0.006 nan 8.210 nan 0.000 0.528 91 T N 4.675 119.406 114.554 0.294 0.000 2.893 91 T HA 0.650 4.865 4.350 -0.225 0.000 0.291 91 T C 0.098 174.836 174.700 0.062 0.000 1.028 91 T CA -0.705 61.537 62.100 0.238 0.000 0.995 91 T CB 2.100 71.132 68.868 0.273 0.000 1.051 91 T HN 0.656 nan 8.240 nan 0.000 0.470 92 A N 1.275 123.991 122.820 -0.174 0.000 2.450 92 A HA 0.431 4.616 4.320 -0.225 0.000 0.255 92 A C 0.289 177.847 177.584 -0.042 0.000 1.096 92 A CA -0.239 51.425 52.037 -0.622 0.000 0.778 92 A CB -0.175 18.386 19.000 -0.732 0.000 1.031 92 A HN 0.884 nan 8.150 nan 0.000 0.494 93 Y N 1.572 121.780 120.300 -0.155 0.000 2.457 93 Y HA -0.009 4.408 4.550 -0.222 0.000 0.292 93 Y C 1.851 177.776 175.900 0.042 0.000 1.125 93 Y CA 0.962 59.092 58.100 0.050 0.000 1.254 93 Y CB -0.164 38.301 38.460 0.009 0.000 1.012 93 Y HN 0.709 nan 8.280 nan 0.000 0.555 94 S N -1.092 114.683 115.700 0.124 0.000 2.668 94 S HA 0.270 4.605 4.470 -0.225 0.000 0.244 94 S C 0.146 174.825 174.600 0.132 0.000 1.140 94 S CA -0.593 57.681 58.200 0.124 0.000 1.134 94 S CB -0.441 62.840 63.200 0.135 0.000 0.954 94 S HN 0.144 nan 8.310 nan 0.000 0.490 95 S N 1.154 116.909 115.700 0.091 0.000 2.603 95 S HA 0.454 4.789 4.470 -0.225 0.000 0.268 95 S C 0.977 175.625 174.600 0.081 0.000 1.317 95 S CA 0.160 58.423 58.200 0.104 0.000 1.012 95 S CB 0.979 64.211 63.200 0.054 0.000 0.926 95 S HN 0.576 nan 8.310 nan 0.000 0.539 96 T N -1.942 112.657 114.554 0.075 0.000 3.003 96 T HA 0.382 4.597 4.350 -0.225 0.000 0.261 96 T C 0.368 175.084 174.700 0.026 0.000 1.003 96 T CA -0.483 61.641 62.100 0.040 0.000 0.917 96 T CB 0.004 68.887 68.868 0.025 0.000 1.084 96 T HN 0.494 nan 8.240 nan 0.000 0.522 97 R N 1.424 121.943 120.500 0.032 0.000 2.740 97 R HA 0.538 4.743 4.340 -0.225 0.000 0.273 97 R C -3.268 173.040 176.300 0.013 0.000 0.998 97 R CA -2.211 53.900 56.100 0.018 0.000 0.900 97 R CB 0.820 31.134 30.300 0.022 0.000 1.223 97 R HN 0.057 nan 8.270 nan 0.000 0.466 98 P HA 0.032 nan 4.420 nan 0.000 0.265 98 P C -0.027 177.277 177.300 0.007 0.000 1.193 98 P CA -0.230 62.863 63.100 -0.012 0.000 0.765 98 P CB 0.424 32.111 31.700 -0.021 0.000 0.823 99 V N 4.170 124.094 119.914 0.017 0.000 2.814 99 V HA -0.105 3.880 4.120 -0.225 0.000 0.307 99 V C 0.778 176.879 176.094 0.011 0.000 1.089 99 V CA 0.722 63.044 62.300 0.036 0.000 1.212 99 V CB -0.108 31.757 31.823 0.069 0.000 0.912 99 V HN 0.524 nan 8.190 nan 0.000 0.497 100 Q N 2.918 122.717 119.800 -0.002 0.000 2.307 100 Q HA 0.482 4.687 4.340 -0.225 0.000 0.262 100 Q C -0.998 174.981 176.000 -0.034 0.000 0.961 100 Q CA -0.670 55.123 55.803 -0.016 0.000 0.882 100 Q CB 2.219 30.946 28.738 -0.019 0.000 1.264 100 Q HN 0.583 nan 8.270 nan 0.000 0.446 101 V N 4.839 124.739 119.914 -0.024 0.000 2.432 101 V HA 0.093 4.078 4.120 -0.225 0.000 0.271 101 V C 0.832 176.905 176.094 -0.035 0.000 1.046 101 V CA 0.130 62.412 62.300 -0.030 0.000 0.945 101 V CB 0.862 32.684 31.823 -0.001 0.000 0.992 101 V HN 0.793 nan 8.190 nan 0.000 0.471 102 L N 3.572 124.764 121.223 -0.051 0.000 2.513 102 L HA 0.178 4.383 4.340 -0.225 0.000 0.222 102 L C 1.105 177.951 176.870 -0.040 0.000 1.096 102 L CA 0.309 55.124 54.840 -0.042 0.000 0.857 102 L CB 0.256 42.291 42.059 -0.040 0.000 1.026 102 L HN 0.772 nan 8.230 nan 0.000 0.469 103 S N -1.365 114.303 115.700 -0.053 0.000 2.689 103 S HA 0.675 5.010 4.470 -0.225 0.000 0.306 103 S C -2.612 171.973 174.600 -0.025 0.000 1.104 103 S CA -1.427 56.736 58.200 -0.062 0.000 0.973 103 S CB 1.272 64.397 63.200 -0.125 0.000 1.121 103 S HN -0.215 nan 8.310 nan 0.000 0.523 104 P HA 0.194 nan 4.420 nan 0.000 0.269 104 P C -0.784 176.564 177.300 0.079 0.000 1.217 104 P CA -0.219 62.892 63.100 0.019 0.000 0.783 104 P CB 0.217 31.922 31.700 0.008 0.000 0.898 105 Q N 1.956 121.822 119.800 0.110 0.000 2.963 105 Q HA 0.345 4.549 4.340 -0.225 0.000 0.262 105 Q C -0.312 175.762 176.000 0.123 0.000 1.318 105 Q CA 0.231 56.163 55.803 0.214 0.000 1.089 105 Q CB -0.157 28.655 28.738 0.123 0.000 1.424 105 Q HN 0.467 nan 8.270 nan 0.000 0.560 106 I N 0.371 121.050 120.570 0.182 0.000 2.498 106 I HA 0.630 4.665 4.170 -0.225 0.000 0.290 106 I C -0.317 175.872 176.117 0.120 0.000 1.032 106 I CA -1.082 60.262 61.300 0.074 0.000 1.073 106 I CB 2.055 40.081 38.000 0.044 0.000 1.251 106 I HN 0.210 nan 8.210 nan 0.000 0.426 107 A N 5.592 128.406 122.820 -0.010 0.000 2.311 107 A HA 0.867 5.052 4.320 -0.225 0.000 0.334 107 A C -0.826 176.697 177.584 -0.103 0.000 1.139 107 A CA -0.567 51.453 52.037 -0.029 0.000 0.830 107 A CB 1.643 20.546 19.000 -0.161 0.000 1.234 107 A HN 0.431 nan 8.150 nan 0.000 0.483 108 V N 1.540 121.365 119.914 -0.147 0.000 2.409 108 V HA 0.430 4.415 4.120 -0.225 0.000 0.291 108 V C -0.478 175.423 176.094 -0.321 0.000 1.020 108 V CA -0.432 61.743 62.300 -0.208 0.000 0.848 108 V CB 1.300 33.045 31.823 -0.129 0.000 0.990 108 V HN 0.626 nan 8.190 nan 0.000 0.430 109 V N 4.150 123.760 119.914 -0.506 0.000 2.435 109 V HA 0.582 4.567 4.120 -0.225 0.000 0.290 109 V C 0.309 176.257 176.094 -0.244 0.000 1.030 109 V CA -0.263 61.738 62.300 -0.497 0.000 0.881 109 V CB 1.999 33.331 31.823 -0.819 0.000 0.983 109 V HN 0.929 nan 8.190 nan 0.000 0.445 110 T N 1.958 116.408 114.554 -0.175 0.000 2.918 110 T HA 0.325 4.540 4.350 -0.225 0.000 0.286 110 T C 1.057 175.421 174.700 -0.559 0.000 1.026 110 T CA -0.144 61.840 62.100 -0.194 0.000 1.031 110 T CB 1.292 70.019 68.868 -0.235 0.000 1.046 110 T HN 0.977 nan 8.240 nan 0.000 0.479 111 H N 0.687 119.162 119.070 -0.993 0.000 2.489 111 H HA -0.096 4.325 4.556 -0.225 0.000 0.295 111 H C 1.390 176.188 175.328 -0.883 0.000 1.082 111 H CA 1.839 56.799 56.048 -1.813 0.000 1.295 111 H CB -0.168 28.679 29.762 -1.524 0.000 1.380 111 H HN 0.556 nan 8.280 nan 0.000 0.548 112 D N -0.175 119.649 120.400 -0.959 0.000 2.363 112 D HA 0.042 4.547 4.640 -0.225 0.000 0.226 112 D C 1.699 177.814 176.300 -0.308 0.000 1.020 112 D CA 0.659 54.328 54.000 -0.552 0.000 0.892 112 D CB -0.430 40.064 40.800 -0.510 0.000 0.900 112 D HN 0.695 nan 8.370 nan 0.000 0.531 113 G N 0.086 108.714 108.800 -0.286 0.000 2.175 113 G HA2 -0.254 3.571 3.960 -0.225 0.000 0.244 113 G HA3 -0.254 3.571 3.960 -0.225 0.000 0.244 113 G C 0.242 175.058 174.900 -0.140 0.000 0.982 113 G CA 0.238 45.272 45.100 -0.110 0.000 0.641 113 G HN 0.740 nan 8.290 nan 0.000 0.527 114 S N -0.414 115.150 115.700 -0.226 0.000 2.545 114 S HA 0.736 5.071 4.470 -0.225 0.000 0.275 114 S C 0.091 174.465 174.600 -0.377 0.000 1.299 114 S CA -0.417 57.620 58.200 -0.272 0.000 1.048 114 S CB 2.763 65.824 63.200 -0.233 0.000 0.938 114 S HN 0.961 nan 8.310 nan 0.000 0.496 115 V N 4.066 123.603 119.914 -0.628 0.000 2.581 115 V HA 0.540 4.525 4.120 -0.225 0.000 0.303 115 V C -0.151 175.502 176.094 -0.735 0.000 1.041 115 V CA -0.725 61.108 62.300 -0.780 0.000 0.907 115 V CB 1.700 32.772 31.823 -1.251 0.000 0.994 115 V HN 1.002 nan 8.190 nan 0.000 0.442 116 M N 4.746 124.079 119.600 -0.444 0.000 2.259 116 M HA 0.571 4.916 4.480 -0.225 0.000 0.304 116 M C -2.115 174.160 176.300 -0.042 0.000 1.019 116 M CA -0.519 54.638 55.300 -0.238 0.000 0.922 116 M CB 1.833 34.339 32.600 -0.157 0.000 1.600 116 M HN 0.668 nan 8.290 nan 0.000 0.433 117 F N 6.758 126.633 119.950 -0.125 0.000 2.539 117 F HA 0.587 4.997 4.527 -0.195 0.000 0.328 117 F C -1.616 174.179 175.800 -0.010 0.000 1.148 117 F CA -1.108 56.880 58.000 -0.019 0.000 0.940 117 F CB 1.034 40.124 39.000 0.150 0.000 1.194 117 F HN 0.453 nan 8.300 nan 0.000 0.438 118 I N 8.432 128.833 120.570 -0.283 0.000 2.750 118 I HA 0.261 4.296 4.170 -0.225 0.000 0.279 118 I C -2.466 173.369 176.117 -0.470 0.000 1.206 118 I CA -1.585 59.497 61.300 -0.364 0.000 1.101 118 I CB 0.827 38.696 38.000 -0.218 0.000 1.431 118 I HN 0.307 nan 8.210 nan 0.000 0.551 119 P HA 0.276 nan 4.420 nan 0.000 0.280 119 P C -0.317 176.839 177.300 -0.240 0.000 1.244 119 P CA -0.165 62.668 63.100 -0.444 0.000 0.784 119 P CB 1.593 32.986 31.700 -0.510 0.000 0.913 120 A N 3.940 126.650 122.820 -0.182 0.000 2.328 120 A HA 0.413 4.598 4.320 -0.225 0.000 0.284 120 A C 0.035 177.544 177.584 -0.126 0.000 1.160 120 A CA -0.246 51.772 52.037 -0.033 0.000 0.818 120 A CB 0.197 19.223 19.000 0.042 0.000 1.087 120 A HN 0.591 nan 8.150 nan 0.000 0.504 121 Q N 1.020 120.651 119.800 -0.282 0.000 2.421 121 Q HA 0.495 4.700 4.340 -0.225 0.000 0.280 121 Q C -0.867 174.885 176.000 -0.412 0.000 1.085 121 Q CA -0.835 54.759 55.803 -0.348 0.000 0.807 121 Q CB 2.771 31.284 28.738 -0.375 0.000 1.405 121 Q HN 0.757 nan 8.270 nan 0.000 0.419 122 R N 1.773 122.151 120.500 -0.203 0.000 2.338 122 R HA 0.524 4.729 4.340 -0.225 0.000 0.317 122 R C -1.624 174.663 176.300 -0.021 0.000 0.968 122 R CA -0.608 55.425 56.100 -0.113 0.000 0.849 122 R CB 0.840 31.110 30.300 -0.050 0.000 1.128 122 R HN 0.579 nan 8.270 nan 0.000 0.448 123 L N 2.715 123.991 121.223 0.089 0.000 2.356 123 L HA 0.438 4.643 4.340 -0.225 0.000 0.277 123 L C -1.152 175.870 176.870 0.254 0.000 0.996 123 L CA 0.009 54.974 54.840 0.209 0.000 0.822 123 L CB 2.318 44.607 42.059 0.384 0.000 1.256 123 L HN 0.473 nan 8.230 nan 0.000 0.413 124 S N 5.347 121.166 115.700 0.199 0.000 2.429 124 S HA 0.743 5.077 4.470 -0.225 0.000 0.302 124 S C -0.790 173.966 174.600 0.260 0.000 1.115 124 S CA -0.354 57.956 58.200 0.183 0.000 1.095 124 S CB 0.280 63.525 63.200 0.076 0.000 0.987 124 S HN 0.513 nan 8.310 nan 0.000 0.474 125 F N 0.325 120.275 119.950 0.000 0.000 2.629 125 F HA 0.689 5.078 4.527 -0.230 0.000 0.316 125 F C -0.738 175.058 175.800 -0.007 0.000 1.081 125 F CA -1.693 56.300 58.000 -0.011 0.000 0.954 125 F CB 0.985 39.966 39.000 -0.032 0.000 1.337 125 F HN 0.245 nan 8.300 nan 0.000 0.474 126 M N 3.103 122.697 119.600 -0.011 0.000 2.268 126 M HA 0.350 4.695 4.480 -0.225 0.000 0.349 126 M C -0.711 175.458 176.300 -0.218 0.000 1.485 126 M CA 0.078 55.318 55.300 -0.099 0.000 1.094 126 M CB 0.431 33.042 32.600 0.020 0.000 1.843 126 M HN 0.726 nan 8.290 nan 0.000 0.460 127 c N 3.733 122.158 118.600 -0.291 0.000 2.947 127 c HA 0.320 4.755 4.570 -0.225 0.000 0.401 127 c C -1.392 172.620 174.090 -0.130 0.000 1.019 127 c CA -1.014 55.169 56.329 -0.243 0.000 1.230 127 c CB 1.272 43.464 42.510 -0.531 0.000 1.644 127 c HN 0.890 nan 8.230 nan 0.000 0.523 128 D N 6.659 127.026 120.400 -0.055 0.000 2.339 128 D HA 0.419 4.923 4.640 -0.225 0.000 0.241 128 D C -1.397 174.883 176.300 -0.034 0.000 1.183 128 D CA -1.750 52.227 54.000 -0.039 0.000 0.859 128 D CB 1.600 42.383 40.800 -0.028 0.000 1.067 128 D HN 0.546 nan 8.370 nan 0.000 0.484 129 P HA 0.077 nan 4.420 nan 0.000 0.256 129 P C -0.146 177.101 177.300 -0.089 0.000 1.384 129 P CA -0.276 62.794 63.100 -0.050 0.000 0.879 129 P CB -0.133 31.582 31.700 0.024 0.000 1.403 130 T N 0.918 115.431 114.554 -0.067 0.000 2.908 130 T HA 0.294 4.509 4.350 -0.225 0.000 0.301 130 T C 1.484 176.132 174.700 -0.088 0.000 1.019 130 T CA 1.629 63.694 62.100 -0.059 0.000 1.152 130 T CB -0.216 68.627 68.868 -0.042 0.000 0.966 130 T HN 0.399 nan 8.240 nan 0.000 0.540 131 G N 2.262 111.019 108.800 -0.071 0.000 2.176 131 G HA2 -0.277 3.548 3.960 -0.225 0.000 0.253 131 G HA3 -0.277 3.548 3.960 -0.225 0.000 0.253 131 G C 1.060 175.893 174.900 -0.111 0.000 0.979 131 G CA 0.211 45.264 45.100 -0.080 0.000 0.641 131 G HN 0.695 nan 8.290 nan 0.000 0.530 132 V N 1.756 121.589 119.914 -0.136 0.000 2.626 132 V HA -0.051 3.934 4.120 -0.225 0.000 0.252 132 V C 2.368 178.454 176.094 -0.014 0.000 1.067 132 V CA 2.755 64.969 62.300 -0.142 0.000 1.081 132 V CB -0.189 31.558 31.823 -0.127 0.000 0.686 132 V HN 0.678 nan 8.190 nan 0.000 0.468 133 D N -0.147 120.252 120.400 -0.002 0.000 2.363 133 D HA -0.016 4.489 4.640 -0.225 0.000 0.226 133 D C 1.109 177.403 176.300 -0.009 0.000 1.020 133 D CA 0.802 54.807 54.000 0.008 0.000 0.892 133 D CB 0.039 40.845 40.800 0.011 0.000 0.900 133 D HN 0.608 nan 8.370 nan 0.000 0.531 134 S N -0.681 115.004 115.700 -0.025 0.000 2.786 134 S HA 0.265 4.600 4.470 -0.225 0.000 0.307 134 S C 1.013 175.596 174.600 -0.028 0.000 1.121 134 S CA -0.688 57.496 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 -0.018 nan 8.310 nan 0.000 0.550 135 E N 0.363 120.548 120.200 -0.025 0.000 2.076 135 E HA -0.122 4.093 4.350 -0.225 0.000 0.190 135 E C 1.648 178.231 176.600 -0.028 0.000 0.979 135 E CA 1.212 57.599 56.400 -0.021 0.000 0.807 135 E CB -0.150 29.540 29.700 -0.017 0.000 0.761 135 E HN 0.753 nan 8.360 nan 0.000 0.454 136 E N 0.426 120.604 120.200 -0.036 0.000 2.347 136 E HA 0.030 4.245 4.350 -0.225 0.000 0.196 136 E C 1.196 177.755 176.600 -0.067 0.000 1.008 136 E CA 0.774 57.149 56.400 -0.042 0.000 0.852 136 E CB -0.318 29.359 29.700 -0.038 0.000 0.783 136 E HN 0.293 nan 8.360 nan 0.000 0.505 137 G N 1.236 109.983 108.800 -0.088 0.000 2.698 137 G HA2 -0.061 3.764 3.960 -0.225 0.000 0.233 137 G HA3 -0.061 3.764 3.960 -0.225 0.000 0.233 137 G C -0.259 174.503 174.900 -0.230 0.000 1.352 137 G CA 0.099 45.102 45.100 -0.160 0.000 0.879 137 G HN 0.756 nan 8.290 nan 0.000 0.567 138 A N -1.215 121.341 122.820 -0.440 0.000 2.337 138 A HA 0.939 5.124 4.320 -0.225 0.000 0.331 138 A C 0.162 177.533 177.584 -0.355 0.000 1.137 138 A CA 0.596 52.369 52.037 -0.440 0.000 0.807 138 A CB 1.712 20.347 19.000 -0.609 0.000 1.250 138 A HN 1.614 nan 8.150 nan 0.000 0.468 139 T N 0.563 115.039 114.554 -0.130 0.000 2.824 139 T HA 0.566 4.781 4.350 -0.225 0.000 0.282 139 T C -0.829 173.936 174.700 0.108 0.000 0.993 139 T CA -0.218 61.895 62.100 0.022 0.000 0.967 139 T CB 0.757 69.633 68.868 0.013 0.000 0.960 139 T HN 0.734 nan 8.240 nan 0.000 0.441 140 c N 2.180 120.914 118.600 0.223 0.000 2.898 140 c HA 0.990 5.425 4.570 -0.225 0.000 0.304 140 c C -0.178 174.050 174.090 0.230 0.000 1.237 140 c CA -0.662 55.816 56.329 0.249 0.000 1.529 140 c CB 1.325 44.037 42.510 0.336 0.000 2.021 140 c HN 1.092 nan 8.230 nan 0.000 0.474 141 A N 0.935 123.895 122.820 0.235 0.000 2.475 141 A HA 0.897 5.082 4.320 -0.225 0.000 0.301 141 A C -1.464 176.185 177.584 0.108 0.000 1.059 141 A CA -0.484 51.625 52.037 0.121 0.000 0.710 141 A CB 1.638 20.680 19.000 0.070 0.000 1.288 141 A HN 1.413 nan 8.150 nan 0.000 0.408 142 V N 1.933 121.788 119.914 -0.098 0.000 2.808 142 V HA 0.553 4.538 4.120 -0.225 0.000 0.308 142 V C -1.114 174.841 176.094 -0.231 0.000 1.099 142 V CA -0.753 61.407 62.300 -0.234 0.000 0.920 142 V CB 2.032 33.448 31.823 -0.678 0.000 1.014 142 V HN 0.906 nan 8.190 nan 0.000 0.425 143 K N 5.539 125.795 120.400 -0.241 0.000 2.172 143 K HA 0.569 4.754 4.320 -0.225 0.000 0.276 143 K C -1.459 174.767 176.600 -0.623 0.000 1.013 143 K CA -0.150 55.980 56.287 -0.261 0.000 0.913 143 K CB 1.638 34.052 32.500 -0.143 0.000 1.055 143 K HN 0.562 nan 8.250 nan 0.000 0.461 144 F N 0.348 120.053 119.950 -0.408 0.000 2.495 144 F HA 0.576 4.957 4.527 -0.243 0.000 0.327 144 F C 0.769 176.319 175.800 -0.417 0.000 1.103 144 F CA -0.313 57.467 58.000 -0.367 0.000 0.949 144 F CB 2.382 41.362 39.000 -0.034 0.000 1.142 144 F HN 0.646 nan 8.300 nan 0.000 0.457 145 G N 0.480 109.128 108.800 -0.253 0.000 2.506 145 G HA2 0.376 4.201 3.960 -0.225 0.000 0.292 145 G HA3 0.376 4.201 3.960 -0.225 0.000 0.292 145 G C -1.559 173.538 174.900 0.329 0.000 1.425 145 G CA -0.885 44.250 45.100 0.058 0.000 0.788 145 G HN 0.609 nan 8.290 nan 0.000 0.490 146 S N -0.733 115.182 115.700 0.359 0.000 2.568 146 S HA 0.126 4.461 4.470 -0.225 0.000 0.282 146 S C 0.895 175.772 174.600 0.461 0.000 1.338 146 S CA 0.001 58.440 58.200 0.398 0.000 1.045 146 S CB 0.377 63.818 63.200 0.402 0.000 0.873 146 S HN 0.592 nan 8.310 nan 0.000 0.516 147 W N 3.664 125.093 121.300 0.215 0.000 2.576 147 W HA 0.061 4.588 4.660 -0.222 0.000 0.275 147 W C 1.151 177.695 176.519 0.040 0.000 1.241 147 W CA 1.200 58.615 57.345 0.116 0.000 1.328 147 W CB 0.129 29.630 29.460 0.068 0.000 1.092 147 W HN 0.705 nan 8.180 nan 0.000 0.586 148 V N -3.452 116.535 119.914 0.122 0.000 3.451 148 V HA 0.274 4.259 4.120 -0.225 0.000 0.288 148 V C -0.611 175.433 176.094 -0.083 0.000 1.502 148 V CA -0.196 62.065 62.300 -0.065 0.000 1.026 148 V CB -0.860 30.892 31.823 -0.118 0.000 0.840 148 V HN -0.085 nan 8.190 nan 0.000 0.437 149 Y N 2.635 123.041 120.300 0.176 0.000 2.330 149 Y HA 0.720 5.133 4.550 -0.228 0.000 0.336 149 Y C 1.112 177.103 175.900 0.152 0.000 1.036 149 Y CA -0.229 57.969 58.100 0.163 0.000 1.125 149 Y CB 1.742 40.310 38.460 0.180 0.000 1.194 149 Y HN 0.311 nan 8.280 nan 0.000 0.469 150 S N 0.811 116.650 115.700 0.231 0.000 2.652 150 S HA 0.322 4.657 4.470 -0.225 0.000 0.267 150 S C 1.525 176.100 174.600 -0.040 0.000 1.201 150 S CA -0.189 57.964 58.200 -0.080 0.000 0.996 150 S CB 0.833 63.803 63.200 -0.384 0.000 1.054 150 S HN 0.889 nan 8.310 nan 0.000 0.561 151 G N -0.324 108.331 108.800 -0.242 0.000 2.443 151 G HA2 -0.048 3.777 3.960 -0.225 0.000 0.219 151 G HA3 -0.048 3.777 3.960 -0.225 0.000 0.219 151 G C 0.825 175.728 174.900 0.005 0.000 1.131 151 G CA 0.247 45.267 45.100 -0.135 0.000 0.775 151 G HN 0.587 nan 8.290 nan 0.000 0.547 152 F N 0.864 120.783 119.950 -0.052 0.000 2.451 152 F HA 0.151 4.543 4.527 -0.225 0.000 0.299 152 F C 2.379 178.173 175.800 -0.010 0.000 1.101 152 F CA 0.621 58.605 58.000 -0.026 0.000 1.436 152 F CB 0.004 38.985 39.000 -0.032 0.000 1.074 152 F HN 0.227 nan 8.300 nan 0.000 0.553 153 E N -0.696 119.618 120.200 0.190 0.000 2.207 153 E HA 0.253 4.468 4.350 -0.225 0.000 0.197 153 E C 0.256 176.842 176.600 -0.024 0.000 0.914 153 E CA 0.412 56.857 56.400 0.076 0.000 0.914 153 E CB 0.548 30.339 29.700 0.152 0.000 0.893 153 E HN 0.043 nan 8.360 nan 0.000 0.479 154 I N 1.786 122.369 120.570 0.022 0.000 2.389 154 I HA 0.263 4.298 4.170 -0.225 0.000 0.288 154 I C -0.922 175.239 176.117 0.074 0.000 0.999 154 I CA -0.860 60.457 61.300 0.027 0.000 1.129 154 I CB 1.523 39.557 38.000 0.055 0.000 1.288 154 I HN -0.005 nan 8.210 nan 0.000 0.444 155 D N 6.913 127.353 120.400 0.067 0.000 2.163 155 D HA 0.533 5.038 4.640 -0.225 0.000 0.248 155 D C -0.797 175.549 176.300 0.078 0.000 1.035 155 D CA -0.149 53.892 54.000 0.069 0.000 0.872 155 D CB 1.430 42.269 40.800 0.064 0.000 1.183 155 D HN 0.301 nan 8.370 nan 0.000 0.445 156 L N 3.000 124.269 121.223 0.076 0.000 2.344 156 L HA 0.551 4.755 4.340 -0.225 0.000 0.272 156 L C 0.293 177.199 176.870 0.060 0.000 1.035 156 L CA -0.764 54.121 54.840 0.075 0.000 0.807 156 L CB 1.357 43.465 42.059 0.080 0.000 1.237 156 L HN 0.460 nan 8.230 nan 0.000 0.442 157 K N 0.057 120.489 120.400 0.054 0.000 2.556 157 K HA 0.673 4.858 4.320 -0.225 0.000 0.274 157 K C -1.270 175.347 176.600 0.029 0.000 0.966 157 K CA -0.762 55.550 56.287 0.041 0.000 0.865 157 K CB 2.181 34.705 32.500 0.040 0.000 1.444 157 K HN 0.567 nan 8.250 nan 0.000 0.433 158 T N -1.721 112.847 114.554 0.023 0.000 2.932 158 T HA 0.304 4.519 4.350 -0.225 0.000 0.289 158 T C 0.023 174.729 174.700 0.010 0.000 1.039 158 T CA -0.734 61.373 62.100 0.011 0.000 1.024 158 T CB 1.498 70.377 68.868 0.019 0.000 1.090 158 T HN 0.523 nan 8.240 nan 0.000 0.496 159 D N 0.284 120.685 120.400 0.001 0.000 2.249 159 D HA 0.117 4.622 4.640 -0.225 0.000 0.205 159 D C 0.756 177.059 176.300 0.006 0.000 0.962 159 D CA 1.024 55.025 54.000 0.002 0.000 0.860 159 D CB 0.530 41.327 40.800 -0.004 0.000 0.955 159 D HN 0.670 nan 8.370 nan 0.000 0.505 160 T N -0.916 113.643 114.554 0.008 0.000 2.840 160 T HA 0.131 4.346 4.350 -0.225 0.000 0.317 160 T C -0.798 173.912 174.700 0.016 0.000 1.401 160 T CA -0.646 61.460 62.100 0.011 0.000 1.028 160 T CB 1.714 70.588 68.868 0.010 0.000 1.317 160 T HN -0.396 nan 8.240 nan 0.000 0.495 161 D N 1.031 121.440 120.400 0.015 0.000 2.317 161 D HA 0.071 4.576 4.640 -0.225 0.000 0.211 161 D C 0.411 176.720 176.300 0.015 0.000 0.966 161 D CA 0.765 54.775 54.000 0.016 0.000 0.876 161 D CB 0.323 41.130 40.800 0.012 0.000 0.927 161 D HN 0.376 nan 8.370 nan 0.000 0.519 162 Q N 1.057 120.865 119.800 0.014 0.000 2.337 162 Q HA 0.190 4.395 4.340 -0.225 0.000 0.255 162 Q C -0.178 175.835 176.000 0.021 0.000 0.997 162 Q CA -0.305 55.506 55.803 0.012 0.000 0.925 162 Q CB 1.756 30.500 28.738 0.010 0.000 1.212 162 Q HN -0.044 nan 8.270 nan 0.000 0.436 163 V N 3.014 122.939 119.914 0.019 0.000 2.599 163 V HA -0.112 3.873 4.120 -0.225 0.000 0.300 163 V C 0.628 176.741 176.094 0.033 0.000 1.034 163 V CA 0.036 62.357 62.300 0.035 0.000 1.115 163 V CB 0.526 32.351 31.823 0.003 0.000 0.934 163 V HN 0.623 nan 8.190 nan 0.000 0.485 164 D N 4.871 125.300 120.400 0.049 0.000 2.342 164 D HA 0.083 4.587 4.640 -0.225 0.000 0.260 164 D C 0.603 176.934 176.300 0.052 0.000 1.278 164 D CA 0.265 54.292 54.000 0.044 0.000 0.910 164 D CB 0.546 41.374 40.800 0.047 0.000 1.079 164 D HN 0.481 nan 8.370 nan 0.000 0.496 165 L N 2.845 124.094 121.223 0.044 0.000 2.628 165 L HA 0.035 4.240 4.340 -0.225 0.000 0.229 165 L C 2.026 178.949 176.870 0.090 0.000 1.137 165 L CA -0.010 54.868 54.840 0.064 0.000 0.909 165 L CB -0.081 41.982 42.059 0.006 0.000 1.137 165 L HN 0.359 nan 8.230 nan 0.000 0.470 166 S N -2.390 113.350 115.700 0.066 0.000 2.515 166 S HA -0.030 4.305 4.470 -0.225 0.000 0.231 166 S C 1.528 176.170 174.600 0.070 0.000 0.987 166 S CA 0.603 58.841 58.200 0.062 0.000 0.936 166 S CB 0.044 63.272 63.200 0.047 0.000 0.766 166 S HN 0.263 nan 8.310 nan 0.000 0.528 167 S N -0.043 115.699 115.700 0.070 0.000 2.578 167 S HA 0.323 4.658 4.470 -0.225 0.000 0.231 167 S C -0.249 174.388 174.600 0.062 0.000 0.994 167 S CA -0.723 57.501 58.200 0.041 0.000 0.956 167 S CB -0.201 62.980 63.200 -0.033 0.000 0.870 167 S HN 0.643 nan 8.310 nan 0.000 0.494 168 Y N 2.841 123.148 120.300 0.012 0.000 2.620 168 Y HA 0.074 4.490 4.550 -0.223 0.000 0.330 168 Y C 0.145 176.105 175.900 0.099 0.000 1.186 168 Y CA -0.714 57.411 58.100 0.042 0.000 1.467 168 Y CB 0.075 38.555 38.460 0.033 0.000 1.262 168 Y HN 0.274 nan 8.280 nan 0.000 0.550 169 Y N 6.641 126.626 120.300 -0.525 0.000 2.815 169 Y HA 0.076 4.496 4.550 -0.218 0.000 0.346 169 Y C 1.100 176.935 175.900 -0.108 0.000 1.267 169 Y CA -0.297 57.619 58.100 -0.306 0.000 1.604 169 Y CB 0.150 38.395 38.460 -0.358 0.000 1.218 169 Y HN 0.812 nan 8.280 nan 0.000 0.527 170 A N 3.763 126.465 122.820 -0.197 0.000 1.948 170 A HA -0.174 4.011 4.320 -0.225 0.000 0.220 170 A C 1.839 179.168 177.584 -0.424 0.000 1.177 170 A CA 2.045 53.962 52.037 -0.201 0.000 0.636 170 A CB -0.480 18.459 19.000 -0.101 0.000 0.815 170 A HN 0.646 nan 8.150 nan 0.000 0.449 171 S N -0.349 114.711 115.700 -1.065 0.000 2.537 171 S HA 0.267 4.602 4.470 -0.225 0.000 0.246 171 S C 0.445 174.590 174.600 -0.758 0.000 1.036 171 S CA 0.120 57.826 58.200 -0.823 0.000 1.041 171 S CB -0.073 62.786 63.200 -0.569 0.000 0.799 171 S HN 0.563 nan 8.310 nan 0.000 0.456 172 S N 1.613 116.973 115.700 -0.566 0.000 2.584 172 S HA 0.150 4.485 4.470 -0.225 0.000 0.270 172 S C 1.413 176.013 174.600 0.000 0.000 1.346 172 S CA -0.306 57.873 58.200 -0.035 0.000 1.018 172 S CB 0.468 63.732 63.200 0.107 0.000 0.899 172 S HN 0.183 nan 8.310 nan 0.000 0.542 173 K N 1.638 122.047 120.400 0.015 0.000 2.280 173 K HA -0.022 4.163 4.320 -0.225 0.000 0.202 173 K C -0.373 175.973 176.600 -0.422 0.000 1.047 173 K CA 1.226 57.369 56.287 -0.241 0.000 0.942 173 K CB -0.311 31.968 32.500 -0.369 0.000 0.739 173 K HN 0.670 nan 8.250 nan 0.000 0.457 174 Y N 0.793 121.201 120.300 0.180 0.000 2.425 174 Y HA 0.198 4.612 4.550 -0.227 0.000 0.344 174 Y C 0.188 176.245 175.900 0.261 0.000 0.969 174 Y CA -1.416 56.824 58.100 0.234 0.000 1.052 174 Y CB 1.515 40.162 38.460 0.312 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.524 122.904 120.200 0.301 0.000 2.222 175 E HA 0.528 4.743 4.350 -0.225 0.000 0.272 175 E C -1.118 175.502 176.600 0.033 0.000 0.982 175 E CA -0.850 55.633 56.400 0.137 0.000 0.842 175 E CB 1.595 31.340 29.700 0.075 0.000 1.144 175 E HN 0.370 nan 8.360 nan 0.000 0.397 176 I N 3.772 124.208 120.570 -0.222 0.000 2.352 176 I HA 0.047 4.081 4.170 -0.225 0.000 0.290 176 I C 1.035 177.103 176.117 -0.082 0.000 1.036 176 I CA -0.314 60.867 61.300 -0.198 0.000 1.336 176 I CB 0.676 38.414 38.000 -0.437 0.000 1.407 176 I HN 0.788 nan 8.210 nan 0.000 0.497 177 L N 4.315 125.532 121.223 -0.009 0.000 2.202 177 L HA 0.058 4.263 4.340 -0.225 0.000 0.205 177 L C 0.791 177.651 176.870 -0.016 0.000 1.083 177 L CA 0.614 55.449 54.840 -0.008 0.000 0.790 177 L CB -0.119 41.943 42.059 0.005 0.000 0.942 177 L HN 0.802 nan 8.230 nan 0.000 0.452 178 S N -1.081 114.613 115.700 -0.009 0.000 2.567 178 S HA 0.772 5.106 4.470 -0.225 0.000 0.270 178 S C -1.174 173.416 174.600 -0.016 0.000 1.152 178 S CA -0.362 57.828 58.200 -0.016 0.000 0.835 178 S CB 2.342 65.539 63.200 -0.005 0.000 1.115 178 S HN 0.080 nan 8.310 nan 0.000 0.459 179 A N 1.636 124.440 122.820 -0.027 0.000 2.429 179 A HA 0.835 5.020 4.320 -0.225 0.000 0.289 179 A C -0.188 177.378 177.584 -0.029 0.000 1.043 179 A CA -0.210 51.806 52.037 -0.035 0.000 0.722 179 A CB 1.146 20.112 19.000 -0.057 0.000 1.243 179 A HN 1.840 nan 8.150 nan 0.000 0.415 180 T N -0.001 114.534 114.554 -0.032 0.000 2.924 180 T HA 0.754 4.968 4.350 -0.225 0.000 0.291 180 T C -0.767 173.913 174.700 -0.033 0.000 1.045 180 T CA -0.640 61.448 62.100 -0.020 0.000 1.015 180 T CB 1.594 70.458 68.868 -0.008 0.000 1.103 180 T HN 0.868 nan 8.240 nan 0.000 0.496 181 Q N 1.059 120.857 119.800 -0.003 0.000 2.290 181 Q HA 0.603 4.808 4.340 -0.225 0.000 0.269 181 Q C -1.390 174.626 176.000 0.028 0.000 1.016 181 Q CA -0.945 54.867 55.803 0.016 0.000 0.754 181 Q CB 1.682 30.474 28.738 0.089 0.000 1.247 181 Q HN 0.677 nan 8.270 nan 0.000 0.451 182 T N 1.332 115.901 114.554 0.025 0.000 2.848 182 T HA 0.428 4.643 4.350 -0.225 0.000 0.285 182 T C -0.572 174.149 174.700 0.035 0.000 0.995 182 T CA -0.827 61.288 62.100 0.026 0.000 0.970 182 T CB 1.834 70.713 68.868 0.018 0.000 0.976 182 T HN 0.540 nan 8.240 nan 0.000 0.441 183 R N 2.107 122.628 120.500 0.035 0.000 2.438 183 R HA 0.291 4.496 4.340 -0.225 0.000 0.287 183 R C -0.583 175.736 176.300 0.033 0.000 1.077 183 R CA -0.114 56.010 56.100 0.039 0.000 1.034 183 R CB 0.497 30.820 30.300 0.037 0.000 0.993 183 R HN 0.653 nan 8.270 nan 0.000 0.459 184 Q N 2.437 122.258 119.800 0.036 0.000 2.375 184 Q HA 0.398 4.603 4.340 -0.225 0.000 0.271 184 Q C -1.434 174.573 176.000 0.012 0.000 1.074 184 Q CA -0.988 54.830 55.803 0.026 0.000 0.808 184 Q CB 3.098 31.856 28.738 0.033 0.000 1.327 184 Q HN 0.354 nan 8.270 nan 0.000 0.441 185 V N 2.536 122.435 119.914 -0.024 0.000 2.409 185 V HA 0.324 4.309 4.120 -0.225 0.000 0.291 185 V C -0.716 175.249 176.094 -0.216 0.000 1.020 185 V CA -0.747 61.484 62.300 -0.116 0.000 0.848 185 V CB 1.557 33.309 31.823 -0.119 0.000 0.990 185 V HN 0.713 nan 8.190 nan 0.000 0.430 186 Q N 3.330 122.986 119.800 -0.240 0.000 2.282 186 Q HA 0.548 4.753 4.340 -0.225 0.000 0.260 186 Q C -0.795 174.908 176.000 -0.496 0.000 0.964 186 Q CA -0.374 55.227 55.803 -0.336 0.000 0.880 186 Q CB 1.605 30.191 28.738 -0.253 0.000 1.286 186 Q HN 0.749 nan 8.270 nan 0.000 0.445 187 H N 3.076 121.955 119.070 -0.318 0.000 2.887 187 H HA 0.241 4.663 4.556 -0.224 0.000 0.300 187 H C -1.036 174.153 175.328 -0.232 0.000 1.038 187 H CA -0.443 55.507 56.048 -0.162 0.000 1.352 187 H CB 0.304 30.016 29.762 -0.083 0.000 1.473 187 H HN 0.585 nan 8.280 nan 0.000 0.503 188 Y N 0.520 120.905 120.300 0.141 0.000 2.335 188 Y HA 0.055 4.469 4.550 -0.226 0.000 0.323 188 Y C 1.762 177.710 175.900 0.079 0.000 1.224 188 Y CA -1.136 57.014 58.100 0.084 0.000 1.241 188 Y CB 0.895 39.379 38.460 0.040 0.000 1.235 188 Y HN 0.507 nan 8.280 nan 0.000 0.492 189 S N -1.207 114.611 115.700 0.196 0.000 2.603 189 S HA -0.135 4.200 4.470 -0.225 0.000 0.229 189 S C 1.475 176.140 174.600 0.108 0.000 0.972 189 S CA 0.565 58.837 58.200 0.120 0.000 0.935 189 S CB -1.376 61.871 63.200 0.078 0.000 0.769 189 S HN 0.875 nan 8.310 nan 0.000 0.536 190 C N 0.336 119.713 119.300 0.129 0.000 2.476 190 C HA 0.318 4.643 4.460 -0.225 0.000 0.278 190 C C 1.225 176.274 174.990 0.099 0.000 1.274 190 C CA -0.671 58.400 59.018 0.089 0.000 1.713 190 C CB -1.608 26.166 27.740 0.056 0.000 2.039 190 C HN 0.620 nan 8.230 nan 0.000 0.484 191 C N 2.317 121.703 119.300 0.144 0.000 2.319 191 C HA 0.483 4.808 4.460 -0.225 0.000 0.323 191 C C -0.924 174.130 174.990 0.108 0.000 1.277 191 C CA -0.722 58.378 59.018 0.136 0.000 1.517 191 C CB 0.844 28.716 27.740 0.221 0.000 2.206 191 C HN 0.497 nan 8.230 nan 0.000 0.486 192 P HA -0.029 nan 4.420 nan 0.000 0.234 192 P C -0.073 177.273 177.300 0.076 0.000 1.167 192 P CA 1.047 64.218 63.100 0.120 0.000 0.763 192 P CB 0.320 32.113 31.700 0.156 0.000 0.835 193 E N 1.748 121.881 120.200 -0.112 0.000 2.191 193 E HA 0.352 4.567 4.350 -0.225 0.000 0.278 193 E C -2.326 173.918 176.600 -0.595 0.000 0.972 193 E CA -2.684 53.342 56.400 -0.624 0.000 0.804 193 E CB 0.081 29.427 29.700 -0.591 0.000 1.110 193 E HN 0.182 nan 8.360 nan 0.000 0.394 194 P HA 0.111 nan 4.420 nan 0.000 0.276 194 P C -1.141 175.792 177.300 -0.612 0.000 1.244 194 P CA -0.267 62.534 63.100 -0.498 0.000 0.801 194 P CB 0.469 31.920 31.700 -0.415 0.000 1.006 195 Y N 0.206 120.408 120.300 -0.163 0.000 2.429 195 Y HA 0.535 4.949 4.550 -0.226 0.000 0.342 195 Y C 0.563 176.437 175.900 -0.044 0.000 1.004 195 Y CA -0.633 57.438 58.100 -0.048 0.000 1.075 195 Y CB 1.641 40.135 38.460 0.057 0.000 1.214 195 Y HN 0.119 nan 8.280 nan 0.000 0.455 196 I N 2.632 123.302 120.570 0.166 0.000 2.569 196 I HA 0.467 4.502 4.170 -0.225 0.000 0.296 196 I C -1.264 174.946 176.117 0.155 0.000 1.028 196 I CA -0.573 60.791 61.300 0.107 0.000 1.082 196 I CB 2.141 40.177 38.000 0.060 0.000 1.264 196 I HN 0.726 nan 8.210 nan 0.000 0.429 197 D N 3.442 123.909 120.400 0.112 0.000 2.599 197 D HA 0.551 5.056 4.640 -0.225 0.000 0.252 197 D C -1.606 174.734 176.300 0.067 0.000 1.232 197 D CA -0.617 53.434 54.000 0.086 0.000 0.819 197 D CB 1.927 42.772 40.800 0.076 0.000 1.401 197 D HN 0.139 nan 8.370 nan 0.000 0.429 198 V N 1.312 121.272 119.914 0.076 0.000 2.370 198 V HA 0.457 4.442 4.120 -0.225 0.000 0.283 198 V C -0.525 175.627 176.094 0.096 0.000 1.023 198 V CA -0.775 61.584 62.300 0.098 0.000 0.857 198 V CB 1.174 33.080 31.823 0.138 0.000 0.985 198 V HN 0.644 nan 8.190 nan 0.000 0.443 199 N N 4.370 123.100 118.700 0.050 0.000 2.462 199 N HA 0.318 4.923 4.740 -0.225 0.000 0.242 199 N C -0.933 174.562 175.510 -0.024 0.000 1.010 199 N CA -0.408 52.652 53.050 0.017 0.000 0.939 199 N CB 1.163 39.660 38.487 0.016 0.000 1.127 199 N HN 0.570 nan 8.380 nan 0.000 0.509 200 L N 5.122 126.296 121.223 -0.082 0.000 2.260 200 L HA 0.480 4.685 4.340 -0.225 0.000 0.289 200 L C -1.197 175.590 176.870 -0.140 0.000 1.057 200 L CA -0.365 54.345 54.840 -0.216 0.000 0.811 200 L CB 0.773 42.533 42.059 -0.498 0.000 1.184 200 L HN 0.271 nan 8.230 nan 0.000 0.429 201 V N 6.177 126.040 119.914 -0.086 0.000 2.407 201 V HA 0.517 4.502 4.120 -0.225 0.000 0.291 201 V C -0.416 175.677 176.094 -0.001 0.000 1.018 201 V CA -0.678 61.611 62.300 -0.018 0.000 0.842 201 V CB 1.719 33.544 31.823 0.004 0.000 0.996 201 V HN 0.492 nan 8.190 nan 0.000 0.426 202 V N 4.691 124.639 119.914 0.057 0.000 2.495 202 V HA 0.509 4.494 4.120 -0.225 0.000 0.298 202 V C -0.071 176.152 176.094 0.216 0.000 1.031 202 V CA -0.977 61.381 62.300 0.096 0.000 0.871 202 V CB 1.893 33.755 31.823 0.065 0.000 0.988 202 V HN 0.748 nan 8.190 nan 0.000 0.432 203 K N 4.983 125.481 120.400 0.164 0.000 2.265 203 K HA 0.682 4.867 4.320 -0.225 0.000 0.267 203 K C -1.078 175.658 176.600 0.227 0.000 0.994 203 K CA -0.222 56.157 56.287 0.153 0.000 0.860 203 K CB 1.687 34.215 32.500 0.047 0.000 1.099 203 K HN 0.698 nan 8.250 nan 0.000 0.448 204 F N 0.420 120.364 119.950 -0.009 0.000 2.643 204 F HA 0.673 5.075 4.527 -0.208 0.000 0.314 204 F C -0.771 175.064 175.800 0.059 0.000 1.096 204 F CA -1.354 56.654 58.000 0.014 0.000 0.953 204 F CB 1.444 40.452 39.000 0.015 0.000 1.345 204 F HN 0.446 nan 8.300 nan 0.000 0.468 205 R N 0.192 120.799 120.500 0.180 0.000 2.781 205 R HA 0.491 4.696 4.340 -0.225 0.000 0.269 205 R C -1.646 174.819 176.300 0.275 0.000 1.025 205 R CA -1.029 55.141 56.100 0.118 0.000 0.914 205 R CB 1.699 32.012 30.300 0.021 0.000 1.236 205 R HN 0.786 nan 8.270 nan 0.000 0.465 206 E N 1.369 121.679 120.200 0.182 0.000 2.398 206 E HA 0.061 4.276 4.350 -0.225 0.000 0.263 206 E C -0.400 176.201 176.600 0.002 0.000 1.046 206 E CA -0.263 56.158 56.400 0.036 0.000 0.908 206 E CB 0.833 30.522 29.700 -0.018 0.000 0.963 206 E HN 0.238 nan 8.360 nan 0.000 0.431 207 R N 2.117 122.582 120.500 -0.058 0.000 2.623 207 R HA 0.020 4.225 4.340 -0.225 0.000 0.271 207 R C 0.574 176.859 176.300 -0.025 0.000 1.043 207 R CA -0.092 55.990 56.100 -0.029 0.000 1.083 207 R CB 0.553 30.820 30.300 -0.055 0.000 0.974 207 R HN 0.376 nan 8.270 nan 0.000 0.436 208 R N 0.000 120.492 120.500 -0.013 0.000 2.786 208 R HA 0.000 4.205 4.340 -0.225 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535