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_F 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 0.000 176.233 176.300 -0.112 0.000 2.045 -8 D CA 0.000 53.916 54.000 -0.139 0.000 0.868 -8 D CB 0.000 40.746 40.800 -0.091 0.000 0.688 -7 Y N 0.154 120.455 120.300 0.002 0.000 2.242 -7 Y HA 0.002 4.551 4.550 -0.002 0.000 0.291 -7 Y C 2.638 178.540 175.900 0.004 0.000 1.137 -7 Y CA 1.481 59.582 58.100 0.002 0.000 1.181 -7 Y CB -0.030 38.429 38.460 -0.001 0.000 0.989 -7 Y HN 0.207 nan 8.280 nan 0.000 0.527 -6 K N 0.909 121.400 120.400 0.152 0.000 2.009 -6 K HA -0.196 4.123 4.320 -0.003 0.000 0.210 -6 K C 1.608 178.250 176.600 0.070 0.000 1.049 -6 K CA 1.971 58.311 56.287 0.090 0.000 0.929 -6 K CB -0.408 32.129 32.500 0.063 0.000 0.714 -6 K HN 0.462 nan 8.250 nan 0.000 0.440 -5 D N -1.011 119.421 120.400 0.052 0.000 2.355 -5 D HA -0.124 4.514 4.640 -0.003 0.000 0.218 -5 D C 0.681 177.006 176.300 0.042 0.000 1.004 -5 D CA 0.591 54.615 54.000 0.040 0.000 0.880 -5 D CB 0.055 40.868 40.800 0.022 0.000 0.911 -5 D HN 0.145 nan 8.370 nan 0.000 0.528 -4 D N 1.265 121.698 120.400 0.055 0.000 2.137 -4 D HA -0.129 4.509 4.640 -0.003 0.000 0.202 -4 D C 1.521 177.868 176.300 0.078 0.000 0.970 -4 D CA 0.880 54.919 54.000 0.065 0.000 0.837 -4 D CB -0.208 40.648 40.800 0.094 0.000 0.981 -4 D HN 0.236 nan 8.370 nan 0.000 0.475 -3 D N 0.087 120.542 120.400 0.091 0.000 2.219 -3 D HA -0.118 4.520 4.640 -0.003 0.000 0.205 -3 D C 1.312 177.666 176.300 0.090 0.000 0.970 -3 D CA 0.838 54.884 54.000 0.075 0.000 0.851 -3 D CB 0.222 41.056 40.800 0.056 0.000 0.943 -3 D HN -0.015 nan 8.370 nan 0.000 0.488 -2 D N -0.260 120.192 120.400 0.087 0.000 2.183 -2 D HA -0.063 4.576 4.640 -0.003 0.000 0.203 -2 D C 1.836 178.188 176.300 0.087 0.000 0.969 -2 D CA 0.650 54.714 54.000 0.106 0.000 0.842 -2 D CB 0.080 40.926 40.800 0.077 0.000 0.957 -2 D HN 0.297 nan 8.370 nan 0.000 0.484 -1 K N 0.282 120.718 120.400 0.060 0.000 2.062 -1 K HA 0.012 4.330 4.320 -0.003 0.000 0.205 -1 K C 2.313 178.937 176.600 0.040 0.000 1.051 -1 K CA 0.345 56.654 56.287 0.037 0.000 0.941 -1 K CB -0.004 32.512 32.500 0.027 0.000 0.719 -1 K HN 0.078 nan 8.250 nan 0.000 0.440 0 L N 0.456 121.714 121.223 0.059 0.000 2.046 0 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 0 L C 2.680 179.606 176.870 0.093 0.000 1.077 0 L CA 1.325 56.201 54.840 0.060 0.000 0.747 0 L CB -0.464 41.630 42.059 0.059 0.000 0.896 0 L HN 0.297 nan 8.230 nan 0.000 0.432 1 H N -0.236 118.835 119.070 0.001 0.000 2.319 1 H HA -0.188 4.366 4.556 -0.002 0.000 0.299 1 H C 2.463 177.789 175.328 -0.004 0.000 1.092 1 H CA 1.805 57.851 56.048 -0.003 0.000 1.302 1 H CB -0.218 29.544 29.762 -0.000 0.000 1.373 1 H HN 0.371 nan 8.280 nan 0.000 0.497 2 S N -0.565 115.057 115.700 -0.131 0.000 2.402 2 S HA -0.163 4.306 4.470 -0.003 0.000 0.229 2 S C 2.089 176.628 174.600 -0.101 0.000 1.021 2 S CA 1.222 59.310 58.200 -0.185 0.000 0.974 2 S CB -0.200 62.940 63.200 -0.101 0.000 0.800 2 S HN 0.621 nan 8.310 nan 0.000 0.484 3 Q N 0.839 120.611 119.800 -0.046 0.000 2.046 3 Q HA 0.079 4.418 4.340 -0.003 0.000 0.200 3 Q C 2.696 178.670 176.000 -0.043 0.000 0.975 3 Q CA 1.406 57.187 55.803 -0.037 0.000 0.836 3 Q CB -0.559 28.171 28.738 -0.014 0.000 0.896 3 Q HN 0.764 nan 8.270 nan 0.000 0.428 4 A N 1.525 124.336 122.820 -0.014 0.000 1.917 4 A HA -0.257 4.061 4.320 -0.003 0.000 0.219 4 A C 1.786 179.355 177.584 -0.025 0.000 1.182 4 A CA 1.762 53.797 52.037 -0.003 0.000 0.633 4 A CB -0.628 18.406 19.000 0.057 0.000 0.819 4 A HN 0.313 nan 8.150 nan 0.000 0.448 5 N N -0.414 118.254 118.700 -0.053 0.000 2.120 5 N HA -0.134 4.604 4.740 -0.003 0.000 0.188 5 N C 1.595 177.066 175.510 -0.064 0.000 1.024 5 N CA 1.512 54.530 53.050 -0.053 0.000 0.852 5 N CB -0.525 37.888 38.487 -0.123 0.000 1.003 5 N HN 0.415 nan 8.380 nan 0.000 0.424 6 L N 1.139 122.294 121.223 -0.113 0.000 2.056 6 L HA 0.004 4.342 4.340 -0.003 0.000 0.207 6 L C 2.228 178.958 176.870 -0.234 0.000 1.078 6 L CA 1.319 56.043 54.840 -0.194 0.000 0.749 6 L CB -0.576 41.392 42.059 -0.151 0.000 0.901 6 L HN 0.162 nan 8.230 nan 0.000 0.433 7 M N -0.735 118.773 119.600 -0.152 0.000 2.108 7 M HA -0.269 4.209 4.480 -0.003 0.000 0.261 7 M C 2.480 178.690 176.300 -0.149 0.000 1.066 7 M CA 1.836 57.047 55.300 -0.148 0.000 1.107 7 M CB -0.478 32.064 32.600 -0.097 0.000 1.356 7 M HN 0.313 nan 8.290 nan 0.000 0.406 8 R N 0.094 120.542 120.500 -0.087 0.000 2.083 8 R HA -0.209 4.130 4.340 -0.003 0.000 0.237 8 R C 2.315 178.603 176.300 -0.021 0.000 1.137 8 R CA 1.952 58.039 56.100 -0.021 0.000 0.951 8 R CB -0.570 29.756 30.300 0.043 0.000 0.851 8 R HN 0.430 nan 8.270 nan 0.000 0.434 9 L N 1.360 122.505 121.223 -0.131 0.000 1.970 9 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 9 L C 1.912 178.428 176.870 -0.589 0.000 1.071 9 L CA 1.982 56.472 54.840 -0.583 0.000 0.751 9 L CB -0.383 41.111 42.059 -0.941 0.000 0.889 9 L HN 0.094 nan 8.230 nan 0.000 0.432 10 K N -0.953 119.092 120.400 -0.590 0.000 2.026 10 K HA -0.180 4.139 4.320 -0.003 0.000 0.208 10 K C 2.350 178.798 176.600 -0.253 0.000 1.048 10 K CA 1.616 57.596 56.287 -0.513 0.000 0.929 10 K CB -0.443 31.769 32.500 -0.480 0.000 0.713 10 K HN 0.480 nan 8.250 nan 0.000 0.439 11 S N 1.237 116.795 115.700 -0.237 0.000 2.368 11 S HA -0.185 4.284 4.470 -0.003 0.000 0.225 11 S C 1.467 175.985 174.600 -0.136 0.000 1.030 11 S CA 1.749 59.804 58.200 -0.241 0.000 0.999 11 S CB -0.242 62.824 63.200 -0.224 0.000 0.844 11 S HN 0.176 nan 8.310 nan 0.000 0.459 12 D N 1.188 121.540 120.400 -0.080 0.000 2.117 12 D HA 0.017 4.656 4.640 -0.003 0.000 0.198 12 D C 1.977 178.295 176.300 0.029 0.000 0.982 12 D CA 0.889 54.893 54.000 0.006 0.000 0.828 12 D CB -0.403 40.456 40.800 0.099 0.000 0.967 12 D HN 0.384 nan 8.370 nan 0.000 0.464 13 L N -0.023 121.177 121.223 -0.037 0.000 2.093 13 L HA -0.087 4.252 4.340 -0.003 0.000 0.208 13 L C 2.366 179.344 176.870 0.181 0.000 1.085 13 L CA 0.809 55.677 54.840 0.047 0.000 0.755 13 L CB -0.383 41.665 42.059 -0.018 0.000 0.904 13 L HN 0.085 nan 8.230 nan 0.000 0.435 14 F N 0.711 120.652 119.950 -0.015 0.000 2.128 14 F HA -0.142 4.383 4.527 -0.002 0.000 0.295 14 F C 2.068 177.886 175.800 0.030 0.000 1.100 14 F CA 1.179 59.189 58.000 0.018 0.000 1.260 14 F CB -0.100 38.896 39.000 -0.006 0.000 1.009 14 F HN 0.095 nan 8.300 nan 0.000 0.476 15 N N 1.435 120.508 118.700 0.621 0.000 2.521 15 N HA -0.075 4.663 4.740 -0.003 0.000 0.188 15 N C 0.086 175.732 175.510 0.226 0.000 1.146 15 N CA 0.019 53.320 53.050 0.417 0.000 0.893 15 N CB -0.257 38.304 38.487 0.124 0.000 0.975 15 N HN 0.415 nan 8.380 nan 0.000 0.451 16 R N 0.908 121.524 120.500 0.192 0.000 2.570 16 R HA 0.136 4.475 4.340 -0.003 0.000 0.277 16 R C 0.244 176.613 176.300 0.116 0.000 1.039 16 R CA -0.113 56.067 56.100 0.133 0.000 1.065 16 R CB 0.631 31.008 30.300 0.128 0.000 0.964 16 R HN -0.254 nan 8.270 nan 0.000 0.428 17 S N 3.221 118.974 115.700 0.088 0.000 2.596 17 S HA 0.134 4.603 4.470 -0.003 0.000 0.260 17 S C -1.564 173.070 174.600 0.056 0.000 1.336 17 S CA -0.835 57.406 58.200 0.069 0.000 0.993 17 S CB 0.178 63.410 63.200 0.054 0.000 0.923 17 S HN 0.812 nan 8.310 nan 0.000 0.567 18 P HA -0.222 nan 4.420 nan 0.000 0.019 18 P C -0.073 177.258 177.300 0.051 0.000 0.888 18 P CA 0.885 64.003 63.100 0.030 0.000 1.033 18 P CB -1.630 30.069 31.700 -0.002 0.000 1.903 19 M N -3.333 116.309 119.600 0.070 0.000 2.621 19 M HA -0.155 4.323 4.480 -0.003 0.000 0.511 19 M C 0.007 176.387 176.300 0.133 0.000 1.534 19 M CA 0.378 55.730 55.300 0.087 0.000 0.989 19 M CB -1.571 31.049 32.600 0.032 0.000 1.872 19 M HN -0.016 nan 8.290 nan 0.000 0.513 20 Y N 6.097 126.394 120.300 -0.003 0.000 2.839 20 Y HA -0.109 4.439 4.550 -0.003 0.000 0.397 20 Y C -1.655 174.213 175.900 -0.054 0.000 1.089 20 Y CA 0.059 58.135 58.100 -0.041 0.000 1.553 20 Y CB -0.072 38.361 38.460 -0.045 0.000 1.015 20 Y HN 0.724 nan 8.280 nan 0.000 0.528 21 P HA 0.345 nan 4.420 nan 0.000 0.262 21 P C 0.175 177.608 177.300 0.221 0.000 1.651 21 P CA 0.729 63.954 63.100 0.208 0.000 1.119 21 P CB 0.084 31.828 31.700 0.073 0.000 1.552 22 G N 1.903 110.895 108.800 0.320 0.000 2.758 22 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.686 22 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.686 22 G C -3.101 171.788 174.900 -0.018 0.000 1.389 22 G CA -0.980 44.100 45.100 -0.034 0.000 0.845 22 G HN 0.143 nan 8.290 nan 0.000 0.572 23 P HA 0.394 nan 4.420 nan 0.000 0.269 23 P C 0.448 177.657 177.300 -0.152 0.000 1.209 23 P CA 0.815 63.718 63.100 -0.328 0.000 0.776 23 P CB 1.123 32.523 31.700 -0.499 0.000 0.876 24 T N -1.848 112.645 114.554 -0.102 0.000 2.838 24 T HA 0.372 4.720 4.350 -0.003 0.000 0.292 24 T C 1.099 175.788 174.700 -0.019 0.000 1.113 24 T CA -0.835 61.260 62.100 -0.009 0.000 1.008 24 T CB 1.491 70.346 68.868 -0.023 0.000 1.259 24 T HN 0.137 nan 8.240 nan 0.000 0.520 25 K N 0.281 120.683 120.400 0.003 0.000 2.032 25 K HA -0.105 4.213 4.320 -0.003 0.000 0.209 25 K C 1.421 177.978 176.600 -0.073 0.000 1.048 25 K CA 2.061 58.327 56.287 -0.034 0.000 0.927 25 K CB -0.199 32.263 32.500 -0.063 0.000 0.712 25 K HN 0.581 nan 8.250 nan 0.000 0.441 26 D N 0.302 120.659 120.400 -0.071 0.000 2.371 26 D HA -0.092 4.547 4.640 -0.003 0.000 0.221 26 D C 0.120 176.370 176.300 -0.084 0.000 0.986 26 D CA 0.928 54.882 54.000 -0.077 0.000 0.899 26 D CB 0.122 40.880 40.800 -0.070 0.000 0.902 26 D HN 0.158 nan 8.370 nan 0.000 0.530 27 D N 0.198 120.541 120.400 -0.095 0.000 2.945 27 D HA 0.133 4.772 4.640 -0.003 0.000 0.340 27 D C -2.582 173.646 176.300 -0.120 0.000 1.240 27 D CA -1.738 52.188 54.000 -0.124 0.000 0.749 27 D CB 1.090 41.778 40.800 -0.186 0.000 1.217 27 D HN -0.097 nan 8.370 nan 0.000 0.514 28 P HA 0.339 nan 4.420 nan 0.000 0.275 28 P C -0.712 176.555 177.300 -0.054 0.000 1.266 28 P CA -0.707 62.357 63.100 -0.059 0.000 0.793 28 P CB 1.407 33.101 31.700 -0.010 0.000 1.074 29 L N -0.666 120.532 121.223 -0.043 0.000 2.472 29 L HA 0.488 4.826 4.340 -0.003 0.000 0.260 29 L C -0.975 175.916 176.870 0.034 0.000 0.963 29 L CA -0.048 54.788 54.840 -0.008 0.000 0.829 29 L CB 2.217 44.236 42.059 -0.067 0.000 1.348 29 L HN 0.267 nan 8.230 nan 0.000 0.408 30 T N 3.128 117.731 114.554 0.081 0.000 2.770 30 T HA 0.606 4.955 4.350 -0.003 0.000 0.283 30 T C -0.690 174.102 174.700 0.152 0.000 0.988 30 T CA -0.414 61.741 62.100 0.092 0.000 0.957 30 T CB 1.378 70.291 68.868 0.075 0.000 0.930 30 T HN 0.315 nan 8.240 nan 0.000 0.443 31 V N 3.927 123.922 119.914 0.135 0.000 2.394 31 V HA 0.402 4.521 4.120 -0.003 0.000 0.282 31 V C 0.466 176.633 176.094 0.122 0.000 1.031 31 V CA -0.655 61.751 62.300 0.176 0.000 0.881 31 V CB 1.590 33.485 31.823 0.121 0.000 0.982 31 V HN 0.952 nan 8.190 nan 0.000 0.451 32 T N 6.819 121.450 114.554 0.129 0.000 2.767 32 T HA 0.590 4.938 4.350 -0.003 0.000 0.288 32 T C -0.294 174.413 174.700 0.012 0.000 0.963 32 T CA -0.232 61.902 62.100 0.058 0.000 1.019 32 T CB 0.702 69.596 68.868 0.043 0.000 0.923 32 T HN 0.331 nan 8.240 nan 0.000 0.468 33 L N 2.618 123.813 121.223 -0.047 0.000 2.325 33 L HA 0.812 5.151 4.340 -0.003 0.000 0.278 33 L C 0.584 177.321 176.870 -0.222 0.000 1.023 33 L CA -0.635 54.096 54.840 -0.181 0.000 0.811 33 L CB 1.756 43.699 42.059 -0.193 0.000 1.249 33 L HN 0.794 nan 8.230 nan 0.000 0.431 34 G N 1.688 110.255 108.800 -0.389 0.000 2.696 34 G HA2 0.667 4.626 3.960 -0.003 0.000 0.295 34 G HA3 0.667 4.626 3.960 -0.003 0.000 0.295 34 G C -1.821 172.734 174.900 -0.575 0.000 1.398 34 G CA -0.340 44.577 45.100 -0.305 0.000 0.920 34 G HN 0.246 nan 8.290 nan 0.000 0.492 35 F N 0.519 120.388 119.950 -0.135 0.000 2.467 35 F HA 0.479 5.005 4.527 -0.002 0.000 0.336 35 F C 0.525 176.291 175.800 -0.055 0.000 1.123 35 F CA -0.609 57.307 58.000 -0.141 0.000 0.964 35 F CB 2.887 41.712 39.000 -0.293 0.000 1.136 35 F HN 0.212 nan 8.300 nan 0.000 0.447 36 T N 5.136 119.779 114.554 0.149 0.000 2.781 36 T HA 0.332 4.681 4.350 -0.003 0.000 0.305 36 T C -0.617 174.114 174.700 0.053 0.000 1.001 36 T CA -0.340 61.803 62.100 0.072 0.000 0.950 36 T CB 0.390 69.274 68.868 0.027 0.000 0.955 36 T HN 0.305 nan 8.240 nan 0.000 0.471 37 L N 4.151 125.428 121.223 0.091 0.000 2.281 37 L HA 0.341 4.679 4.340 -0.003 0.000 0.285 37 L C 1.081 178.043 176.870 0.154 0.000 1.074 37 L CA 0.440 55.369 54.840 0.149 0.000 0.817 37 L CB 0.863 43.011 42.059 0.148 0.000 1.168 37 L HN 0.625 nan 8.230 nan 0.000 0.434 38 Q N 1.693 121.508 119.800 0.024 0.000 2.287 38 Q HA 0.154 4.493 4.340 -0.003 0.000 0.201 38 Q C -0.476 175.314 176.000 -0.350 0.000 0.946 38 Q CA 0.501 56.213 55.803 -0.152 0.000 0.868 38 Q CB 0.739 29.322 28.738 -0.258 0.000 0.967 38 Q HN 0.695 nan 8.270 nan 0.000 0.516 39 D N -0.900 119.389 120.400 -0.184 0.000 2.927 39 D HA 0.292 4.930 4.640 -0.003 0.000 0.219 39 D C -1.472 174.868 176.300 0.066 0.000 1.248 39 D CA -0.408 53.448 54.000 -0.240 0.000 0.861 39 D CB 1.610 42.314 40.800 -0.160 0.000 1.677 39 D HN -0.007 nan 8.370 nan 0.000 0.511 40 I N 3.973 124.659 120.570 0.194 0.000 2.291 40 I HA 0.128 4.296 4.170 -0.003 0.000 0.290 40 I C 1.438 177.658 176.117 0.172 0.000 1.050 40 I CA -0.518 60.842 61.300 0.100 0.000 1.245 40 I CB 1.414 39.367 38.000 -0.077 0.000 1.405 40 I HN 0.258 nan 8.210 nan 0.000 0.478 41 V N 5.110 125.082 119.914 0.098 0.000 2.346 41 V HA -0.015 4.104 4.120 -0.003 0.000 0.244 41 V C 0.939 177.149 176.094 0.193 0.000 1.037 41 V CA 1.339 63.715 62.300 0.128 0.000 1.029 41 V CB -0.354 31.505 31.823 0.059 0.000 0.663 41 V HN 0.650 nan 8.190 nan 0.000 0.454 42 K N -0.269 120.193 120.400 0.103 0.000 2.525 42 K HA 0.653 4.971 4.320 -0.003 0.000 0.254 42 K C -1.655 174.928 176.600 -0.029 0.000 0.934 42 K CA -0.315 56.037 56.287 0.108 0.000 0.802 42 K CB 2.265 34.804 32.500 0.064 0.000 1.295 42 K HN 0.180 nan 8.250 nan 0.000 0.433 43 A N 3.433 126.264 122.820 0.018 0.000 2.360 43 A HA 0.229 4.547 4.320 -0.003 0.000 0.309 43 A C -1.018 176.590 177.584 0.039 0.000 1.311 43 A CA -0.580 51.432 52.037 -0.042 0.000 0.805 43 A CB 0.610 19.561 19.000 -0.081 0.000 1.144 43 A HN 0.643 nan 8.150 nan 0.000 0.486 44 D N 2.829 123.228 120.400 -0.002 0.000 2.393 44 D HA 0.160 4.798 4.640 -0.003 0.000 0.232 44 D C 1.303 177.602 176.300 -0.000 0.000 1.192 44 D CA 0.542 54.547 54.000 0.009 0.000 0.882 44 D CB 0.998 41.795 40.800 -0.004 0.000 1.038 44 D HN 0.470 nan 8.370 nan 0.000 0.499 45 S N 1.335 117.046 115.700 0.018 0.000 2.527 45 S HA -0.117 4.351 4.470 -0.003 0.000 0.222 45 S C 1.652 176.253 174.600 0.002 0.000 0.985 45 S CA 0.493 58.699 58.200 0.009 0.000 0.921 45 S CB -0.060 63.153 63.200 0.022 0.000 0.772 45 S HN 0.350 nan 8.310 nan 0.000 0.529 46 S N 1.235 116.938 115.700 0.004 0.000 2.558 46 S HA 0.047 4.515 4.470 -0.003 0.000 0.217 46 S C 1.444 176.041 174.600 -0.005 0.000 0.975 46 S CA 0.589 58.790 58.200 0.001 0.000 0.912 46 S CB -0.455 62.748 63.200 0.005 0.000 0.776 46 S HN 0.741 nan 8.310 nan 0.000 0.526 47 T N -2.332 112.216 114.554 -0.011 0.000 3.087 47 T HA 0.274 4.623 4.350 -0.003 0.000 0.283 47 T C 0.012 174.693 174.700 -0.031 0.000 0.956 47 T CA -0.374 61.715 62.100 -0.017 0.000 0.894 47 T CB -0.402 68.457 68.868 -0.016 0.000 1.160 47 T HN 0.170 nan 8.240 nan 0.000 0.532 48 N N 2.332 121.009 118.700 -0.037 0.000 2.688 48 N HA -0.134 4.605 4.740 -0.003 0.000 0.258 48 N C -0.883 174.563 175.510 -0.105 0.000 1.016 48 N CA 0.925 53.938 53.050 -0.061 0.000 0.747 48 N CB -1.142 37.316 38.487 -0.048 0.000 0.895 48 N HN 0.763 nan 8.380 nan 0.000 0.543 49 E N -0.529 119.601 120.200 -0.116 0.000 2.222 49 E HA 0.616 4.964 4.350 -0.003 0.000 0.267 49 E C -0.544 175.921 176.600 -0.224 0.000 0.884 49 E CA -0.820 55.477 56.400 -0.171 0.000 0.764 49 E CB 2.339 31.984 29.700 -0.090 0.000 1.169 49 E HN -0.054 nan 8.360 nan 0.000 0.413 50 V N 2.601 122.267 119.914 -0.414 0.000 2.680 50 V HA 0.257 4.375 4.120 -0.003 0.000 0.309 50 V C -1.117 174.871 176.094 -0.177 0.000 1.052 50 V CA -0.867 61.208 62.300 -0.374 0.000 0.908 50 V CB 2.141 33.653 31.823 -0.519 0.000 1.001 50 V HN 0.635 nan 8.190 nan 0.000 0.431 51 D N 4.595 124.960 120.400 -0.058 0.000 2.349 51 D HA 0.587 5.226 4.640 -0.003 0.000 0.232 51 D C -0.560 175.794 176.300 0.090 0.000 1.071 51 D CA -0.016 54.019 54.000 0.058 0.000 0.832 51 D CB 1.371 42.190 40.800 0.032 0.000 1.086 51 D HN 0.271 nan 8.370 nan 0.000 0.504 52 L N 1.450 122.793 121.223 0.200 0.000 2.334 52 L HA 0.644 4.983 4.340 -0.003 0.000 0.273 52 L C -0.444 176.520 176.870 0.156 0.000 1.013 52 L CA -1.257 53.707 54.840 0.206 0.000 0.816 52 L CB 1.916 44.160 42.059 0.310 0.000 1.278 52 L HN -0.001 nan 8.230 nan 0.000 0.431 53 V N 2.767 122.737 119.914 0.094 0.000 2.409 53 V HA 0.497 4.615 4.120 -0.003 0.000 0.291 53 V C -0.973 175.133 176.094 0.020 0.000 1.020 53 V CA -0.524 61.753 62.300 -0.038 0.000 0.848 53 V CB 1.258 33.040 31.823 -0.068 0.000 0.990 53 V HN 0.666 nan 8.190 nan 0.000 0.430 54 Y N 2.508 122.826 120.300 0.031 0.000 2.625 54 Y HA 0.717 5.265 4.550 -0.003 0.000 0.338 54 Y C -1.385 174.609 175.900 0.157 0.000 1.123 54 Y CA -1.955 56.158 58.100 0.022 0.000 1.046 54 Y CB 1.326 39.849 38.460 0.106 0.000 1.299 54 Y HN 0.482 nan 8.280 nan 0.000 0.464 55 Y N 1.050 121.470 120.300 0.201 0.000 2.326 55 Y HA 0.312 4.861 4.550 -0.002 0.000 0.337 55 Y C 0.056 176.024 175.900 0.113 0.000 1.023 55 Y CA -0.951 57.186 58.100 0.062 0.000 1.143 55 Y CB 1.656 40.112 38.460 -0.007 0.000 1.183 55 Y HN 0.646 nan 8.280 nan 0.000 0.485 56 E N 5.353 125.650 120.200 0.163 0.000 2.073 56 E HA 0.078 4.426 4.350 -0.003 0.000 0.269 56 E C -0.894 175.544 176.600 -0.270 0.000 0.917 56 E CA -0.740 55.563 56.400 -0.162 0.000 0.757 56 E CB 0.751 30.425 29.700 -0.043 0.000 1.111 56 E HN 0.625 nan 8.360 nan 0.000 0.410 57 Q N 4.210 123.825 119.800 -0.308 0.000 2.322 57 Q HA 0.227 4.566 4.340 -0.003 0.000 0.256 57 Q C -0.798 175.103 176.000 -0.165 0.000 0.960 57 Q CA -0.423 55.260 55.803 -0.201 0.000 0.934 57 Q CB 1.293 29.955 28.738 -0.126 0.000 1.200 57 Q HN 0.464 nan 8.270 nan 0.000 0.435 58 Q N 2.437 122.214 119.800 -0.039 0.000 2.312 58 Q HA 0.567 4.906 4.340 -0.003 0.000 0.263 58 Q C -0.870 175.277 176.000 0.245 0.000 0.995 58 Q CA -0.726 55.172 55.803 0.158 0.000 0.853 58 Q CB 2.438 31.387 28.738 0.350 0.000 1.300 58 Q HN 0.450 nan 8.270 nan 0.000 0.448 59 R N 1.992 122.673 120.500 0.302 0.000 2.604 59 R HA 0.527 4.866 4.340 -0.003 0.000 0.281 59 R C -1.875 174.682 176.300 0.428 0.000 1.020 59 R CA -0.431 55.776 56.100 0.180 0.000 0.899 59 R CB 1.830 32.152 30.300 0.036 0.000 1.205 59 R HN 0.832 nan 8.270 nan 0.000 0.450 60 W N 1.480 122.808 121.300 0.047 0.000 3.005 60 W HA 0.556 5.215 4.660 -0.003 0.000 0.343 60 W C -1.738 174.805 176.519 0.039 0.000 1.243 60 W CA -0.958 56.423 57.345 0.061 0.000 1.186 60 W CB 1.021 30.560 29.460 0.132 0.000 1.453 60 W HN 0.336 nan 8.180 nan 0.000 0.575 61 K N 2.007 122.525 120.400 0.197 0.000 2.471 61 K HA 0.628 4.946 4.320 -0.003 0.000 0.252 61 K C -1.829 174.865 176.600 0.157 0.000 0.938 61 K CA -0.610 55.709 56.287 0.053 0.000 0.796 61 K CB 1.405 33.911 32.500 0.009 0.000 1.161 61 K HN 0.713 nan 8.250 nan 0.000 0.425 62 L N 4.043 125.350 121.223 0.141 0.000 2.362 62 L HA 0.337 4.676 4.340 -0.003 0.000 0.275 62 L C 0.948 177.889 176.870 0.120 0.000 0.998 62 L CA -1.034 53.927 54.840 0.203 0.000 0.820 62 L CB 1.617 43.880 42.059 0.341 0.000 1.270 62 L HN 0.689 nan 8.230 nan 0.000 0.415 63 N N 0.908 119.657 118.700 0.080 0.000 2.137 63 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 63 N C 1.692 177.257 175.510 0.092 0.000 1.017 63 N CA 1.760 54.842 53.050 0.053 0.000 0.859 63 N CB 0.026 38.523 38.487 0.017 0.000 1.002 63 N HN 0.733 nan 8.380 nan 0.000 0.428 64 S N -0.497 115.280 115.700 0.128 0.000 2.603 64 S HA 0.082 4.551 4.470 -0.003 0.000 0.229 64 S C 1.464 176.187 174.600 0.205 0.000 0.972 64 S CA 0.264 58.560 58.200 0.160 0.000 0.935 64 S CB -0.144 63.167 63.200 0.184 0.000 0.769 64 S HN 0.251 nan 8.310 nan 0.000 0.536 65 L N 0.166 121.513 121.223 0.208 0.000 2.808 65 L HA 0.411 4.750 4.340 -0.003 0.000 0.246 65 L C 0.500 177.557 176.870 0.312 0.000 1.153 65 L CA -0.156 54.846 54.840 0.270 0.000 0.956 65 L CB -0.046 42.147 42.059 0.223 0.000 1.270 65 L HN 0.288 nan 8.230 nan 0.000 0.528 66 M N 0.585 120.301 119.600 0.194 0.000 2.243 66 M HA 0.162 4.641 4.480 -0.003 0.000 0.341 66 M C -0.646 175.840 176.300 0.310 0.000 1.130 66 M CA 0.476 55.844 55.300 0.114 0.000 1.162 66 M CB 0.676 33.308 32.600 0.053 0.000 1.497 66 M HN 0.163 nan 8.290 nan 0.000 0.456 67 W N 1.288 122.642 121.300 0.089 0.000 3.066 67 W HA 0.476 5.135 4.660 -0.002 0.000 0.330 67 W C -2.026 174.593 176.519 0.168 0.000 1.253 67 W CA -1.046 56.356 57.345 0.095 0.000 1.187 67 W CB 0.472 29.886 29.460 -0.078 0.000 1.434 67 W HN 0.420 nan 8.180 nan 0.000 0.572 68 D N 2.464 123.125 120.400 0.436 0.000 2.359 68 D HA 0.390 5.028 4.640 -0.003 0.000 0.230 68 D C -1.499 175.066 176.300 0.442 0.000 1.118 68 D CA -2.518 51.650 54.000 0.280 0.000 0.844 68 D CB 1.985 42.914 40.800 0.216 0.000 1.059 68 D HN 0.053 nan 8.370 nan 0.000 0.493 69 P HA -0.142 nan 4.420 nan 0.000 0.218 69 P C 0.834 178.274 177.300 0.232 0.000 1.146 69 P CA 0.803 64.079 63.100 0.293 0.000 0.813 69 P CB 0.296 31.974 31.700 -0.037 0.000 0.778 70 N N -0.522 118.265 118.700 0.144 0.000 2.289 70 N HA -0.130 4.609 4.740 -0.003 0.000 0.184 70 N C 1.381 176.936 175.510 0.075 0.000 1.016 70 N CA 1.052 54.155 53.050 0.089 0.000 0.872 70 N CB -0.414 38.106 38.487 0.055 0.000 0.973 70 N HN 0.358 nan 8.380 nan 0.000 0.433 71 E N -1.221 119.045 120.200 0.110 0.000 2.442 71 E HA 0.012 4.361 4.350 -0.003 0.000 0.195 71 E C -0.247 176.155 176.600 -0.330 0.000 1.030 71 E CA 0.273 56.613 56.400 -0.100 0.000 0.869 71 E CB 0.222 29.844 29.700 -0.131 0.000 0.857 71 E HN 0.403 nan 8.360 nan 0.000 0.505 72 Y N -0.163 120.182 120.300 0.076 0.000 2.516 72 Y HA 0.304 4.853 4.550 -0.002 0.000 0.341 72 Y C 0.791 176.688 175.900 -0.004 0.000 0.912 72 Y CA -0.541 57.561 58.100 0.004 0.000 1.167 72 Y CB 1.187 39.600 38.460 -0.078 0.000 1.195 72 Y HN -0.008 nan 8.280 nan 0.000 0.610 73 G N 1.579 110.419 108.800 0.067 0.000 2.356 73 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.296 73 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.296 73 G C 0.445 175.370 174.900 0.042 0.000 1.022 73 G CA 0.755 45.863 45.100 0.013 0.000 0.961 73 G HN 0.719 nan 8.290 nan 0.000 0.510 74 N N -2.369 116.384 118.700 0.088 0.000 2.713 74 N HA -0.204 4.535 4.740 -0.003 0.000 0.251 74 N C 0.690 176.269 175.510 0.116 0.000 1.117 74 N CA 1.516 54.615 53.050 0.082 0.000 0.770 74 N CB -1.364 37.146 38.487 0.038 0.000 1.137 74 N HN 0.815 nan 8.380 nan 0.000 0.566 75 I N 0.697 121.377 120.570 0.183 0.000 2.598 75 I HA -0.040 4.128 4.170 -0.003 0.000 0.284 75 I C 1.777 178.155 176.117 0.434 0.000 1.140 75 I CA 0.844 62.286 61.300 0.237 0.000 1.420 75 I CB 0.699 38.794 38.000 0.159 0.000 1.387 75 I HN 0.267 nan 8.210 nan 0.000 0.553 76 T N 0.045 114.808 114.554 0.349 0.000 2.971 76 T HA 0.176 4.525 4.350 -0.003 0.000 0.252 76 T C -0.090 174.892 174.700 0.471 0.000 1.022 76 T CA -0.209 62.071 62.100 0.300 0.000 0.980 76 T CB 0.122 69.048 68.868 0.097 0.000 1.044 76 T HN 0.697 nan 8.240 nan 0.000 0.501 77 D N 0.821 121.538 120.400 0.529 0.000 2.706 77 D HA 0.396 5.034 4.640 -0.003 0.000 0.227 77 D C -1.065 175.464 176.300 0.381 0.000 1.233 77 D CA -0.889 53.364 54.000 0.422 0.000 0.768 77 D CB 0.749 41.644 40.800 0.157 0.000 1.490 77 D HN 0.348 nan 8.370 nan 0.000 0.458 78 F N -1.423 118.627 119.950 0.167 0.000 2.613 78 F HA 0.831 5.357 4.527 -0.002 0.000 0.314 78 F C -0.728 175.090 175.800 0.031 0.000 1.075 78 F CA -1.196 56.831 58.000 0.046 0.000 0.945 78 F CB 1.377 40.348 39.000 -0.047 0.000 1.310 78 F HN 0.040 nan 8.300 nan 0.000 0.467 79 R N 1.091 121.685 120.500 0.157 0.000 2.349 79 R HA 0.695 5.033 4.340 -0.003 0.000 0.299 79 R C -0.561 175.855 176.300 0.194 0.000 1.027 79 R CA -0.438 55.703 56.100 0.068 0.000 0.958 79 R CB 1.482 31.816 30.300 0.057 0.000 1.047 79 R HN 0.903 nan 8.270 nan 0.000 0.468 80 T N 0.181 114.797 114.554 0.104 0.000 2.883 80 T HA 0.325 4.674 4.350 -0.003 0.000 0.301 80 T C -0.802 173.931 174.700 0.054 0.000 1.158 80 T CA -0.581 61.610 62.100 0.151 0.000 1.007 80 T CB 1.236 70.281 68.868 0.295 0.000 1.186 80 T HN 0.506 nan 8.240 nan 0.000 0.499 81 S N 1.649 117.378 115.700 0.048 0.000 2.549 81 S HA 0.349 4.818 4.470 -0.003 0.000 0.286 81 S C 1.616 176.188 174.600 -0.048 0.000 1.314 81 S CA 0.176 58.379 58.200 0.006 0.000 1.062 81 S CB 0.312 63.520 63.200 0.014 0.000 0.865 81 S HN 0.877 nan 8.310 nan 0.000 0.498 82 A N 4.524 127.268 122.820 -0.127 0.000 2.125 82 A HA 0.157 4.475 4.320 -0.003 0.000 0.219 82 A C 2.192 179.657 177.584 -0.198 0.000 1.156 82 A CA 1.496 53.360 52.037 -0.288 0.000 0.671 82 A CB -0.999 17.628 19.000 -0.621 0.000 0.794 82 A HN 1.251 nan 8.150 nan 0.000 0.459 83 A N -0.495 122.259 122.820 -0.109 0.000 2.167 83 A HA 0.000 4.319 4.320 -0.003 0.000 0.214 83 A C 1.329 178.883 177.584 -0.050 0.000 1.151 83 A CA 1.236 53.226 52.037 -0.078 0.000 0.735 83 A CB -0.226 18.747 19.000 -0.046 0.000 0.802 83 A HN 0.397 nan 8.150 nan 0.000 0.467 84 D N -0.184 120.200 120.400 -0.027 0.000 2.347 84 D HA 0.142 4.781 4.640 -0.003 0.000 0.213 84 D C 0.723 177.027 176.300 0.005 0.000 0.985 84 D CA 0.643 54.647 54.000 0.006 0.000 0.879 84 D CB 0.124 40.963 40.800 0.065 0.000 0.919 84 D HN 0.722 nan 8.370 nan 0.000 0.526 85 I N -4.547 116.023 120.570 0.000 0.000 2.969 85 I HA 0.462 4.630 4.170 -0.003 0.000 0.307 85 I C -0.758 175.388 176.117 0.048 0.000 1.149 85 I CA -1.527 59.806 61.300 0.055 0.000 1.008 85 I CB 1.826 39.890 38.000 0.107 0.000 1.232 85 I HN -0.249 nan 8.210 nan 0.000 0.435 86 W N 4.363 125.596 121.300 -0.111 0.000 2.223 86 W HA 0.482 5.140 4.660 -0.003 0.000 0.334 86 W C -0.368 176.067 176.519 -0.141 0.000 1.334 86 W CA 0.855 58.089 57.345 -0.185 0.000 1.246 86 W CB 0.822 30.043 29.460 -0.399 0.000 1.184 86 W HN 0.776 nan 8.180 nan 0.000 0.563 87 T N 4.829 118.746 114.554 -1.062 0.000 2.906 87 T HA 0.558 4.907 4.350 -0.003 0.000 0.295 87 T C -2.644 170.916 174.700 -1.899 0.000 1.061 87 T CA -2.126 59.262 62.100 -1.186 0.000 1.000 87 T CB 1.670 70.184 68.868 -0.589 0.000 1.103 87 T HN 0.312 nan 8.240 nan 0.000 0.486 88 P HA 0.249 nan 4.420 nan 0.000 0.277 88 P C -0.380 176.657 177.300 -0.439 0.000 1.240 88 P CA -0.255 62.245 63.100 -1.001 0.000 0.798 88 P CB 0.586 31.946 31.700 -0.567 0.000 0.979 89 D N 2.102 122.414 120.400 -0.147 0.000 3.038 89 D HA 0.052 4.691 4.640 -0.003 0.000 0.243 89 D C 0.139 176.523 176.300 0.140 0.000 1.245 89 D CA -0.264 53.746 54.000 0.016 0.000 0.871 89 D CB -0.572 40.306 40.800 0.129 0.000 1.089 89 D HN 0.090 nan 8.370 nan 0.000 0.464 90 I N 1.611 122.242 120.570 0.103 0.000 2.505 90 I HA 0.100 4.268 4.170 -0.003 0.000 0.287 90 I C 0.475 176.736 176.117 0.239 0.000 1.104 90 I CA 0.188 61.600 61.300 0.187 0.000 1.387 90 I CB 0.050 38.137 38.000 0.143 0.000 1.404 90 I HN -0.013 nan 8.210 nan 0.000 0.528 91 T N 4.690 119.418 114.554 0.290 0.000 2.893 91 T HA 0.652 5.000 4.350 -0.003 0.000 0.291 91 T C 0.115 174.848 174.700 0.055 0.000 1.028 91 T CA -0.704 61.536 62.100 0.235 0.000 0.995 91 T CB 2.096 71.127 68.868 0.272 0.000 1.051 91 T HN 0.656 nan 8.240 nan 0.000 0.470 92 A N 1.261 123.977 122.820 -0.174 0.000 2.450 92 A HA 0.429 4.747 4.320 -0.003 0.000 0.255 92 A C 0.252 177.799 177.584 -0.062 0.000 1.096 92 A CA -0.228 51.430 52.037 -0.633 0.000 0.778 92 A CB -0.172 18.418 19.000 -0.684 0.000 1.031 92 A HN 0.887 nan 8.150 nan 0.000 0.494 93 Y N 1.536 121.742 120.300 -0.156 0.000 2.475 93 Y HA 0.002 4.550 4.550 -0.003 0.000 0.289 93 Y C 1.830 177.763 175.900 0.056 0.000 1.121 93 Y CA 0.922 59.061 58.100 0.065 0.000 1.257 93 Y CB -0.107 38.376 38.460 0.037 0.000 1.026 93 Y HN 0.706 nan 8.280 nan 0.000 0.555 94 S N -1.088 114.693 115.700 0.135 0.000 2.668 94 S HA 0.271 4.740 4.470 -0.003 0.000 0.244 94 S C 0.136 174.817 174.600 0.136 0.000 1.140 94 S CA -0.600 57.679 58.200 0.132 0.000 1.134 94 S CB -0.440 62.846 63.200 0.142 0.000 0.954 94 S HN 0.140 nan 8.310 nan 0.000 0.490 95 S N 1.161 116.917 115.700 0.095 0.000 2.603 95 S HA 0.453 4.921 4.470 -0.003 0.000 0.268 95 S C 0.975 175.625 174.600 0.083 0.000 1.317 95 S CA 0.162 58.426 58.200 0.108 0.000 1.012 95 S CB 0.964 64.198 63.200 0.057 0.000 0.926 95 S HN 0.585 nan 8.310 nan 0.000 0.539 96 T N -1.976 112.624 114.554 0.077 0.000 3.003 96 T HA 0.384 4.732 4.350 -0.003 0.000 0.261 96 T C 0.362 175.078 174.700 0.027 0.000 1.003 96 T CA -0.494 61.631 62.100 0.042 0.000 0.917 96 T CB 0.003 68.886 68.868 0.026 0.000 1.084 96 T HN 0.495 nan 8.240 nan 0.000 0.522 97 R N 1.376 121.896 120.500 0.034 0.000 2.740 97 R HA 0.534 4.872 4.340 -0.003 0.000 0.273 97 R C -3.284 173.025 176.300 0.015 0.000 0.998 97 R CA -2.200 53.912 56.100 0.020 0.000 0.900 97 R CB 0.789 31.103 30.300 0.023 0.000 1.223 97 R HN 0.048 nan 8.270 nan 0.000 0.466 98 P HA 0.038 nan 4.420 nan 0.000 0.264 98 P C -0.025 177.279 177.300 0.008 0.000 1.193 98 P CA -0.216 62.878 63.100 -0.011 0.000 0.763 98 P CB 0.412 32.099 31.700 -0.021 0.000 0.810 99 V N 4.269 124.194 119.914 0.019 0.000 2.814 99 V HA -0.110 4.008 4.120 -0.003 0.000 0.307 99 V C 0.786 176.887 176.094 0.012 0.000 1.089 99 V CA 0.731 63.053 62.300 0.038 0.000 1.212 99 V CB -0.117 31.748 31.823 0.071 0.000 0.912 99 V HN 0.529 nan 8.190 nan 0.000 0.497 100 Q N 2.760 122.560 119.800 -0.001 0.000 2.322 100 Q HA 0.477 4.815 4.340 -0.003 0.000 0.265 100 Q C -1.021 174.958 176.000 -0.035 0.000 0.985 100 Q CA -0.668 55.126 55.803 -0.016 0.000 0.849 100 Q CB 2.225 30.953 28.738 -0.017 0.000 1.274 100 Q HN 0.587 nan 8.270 nan 0.000 0.449 101 V N 4.895 124.794 119.914 -0.024 0.000 2.432 101 V HA 0.086 4.204 4.120 -0.003 0.000 0.271 101 V C 0.859 176.931 176.094 -0.036 0.000 1.046 101 V CA 0.174 62.455 62.300 -0.032 0.000 0.945 101 V CB 0.817 32.639 31.823 -0.002 0.000 0.992 101 V HN 0.799 nan 8.190 nan 0.000 0.471 102 L N 3.621 124.812 121.223 -0.054 0.000 2.513 102 L HA 0.181 4.519 4.340 -0.003 0.000 0.222 102 L C 1.086 177.930 176.870 -0.044 0.000 1.096 102 L CA 0.318 55.131 54.840 -0.045 0.000 0.857 102 L CB 0.261 42.294 42.059 -0.043 0.000 1.026 102 L HN 0.777 nan 8.230 nan 0.000 0.469 103 S N -1.427 114.238 115.700 -0.058 0.000 2.689 103 S HA 0.681 5.150 4.470 -0.003 0.000 0.306 103 S C -2.638 171.945 174.600 -0.028 0.000 1.104 103 S CA -1.422 56.738 58.200 -0.067 0.000 0.973 103 S CB 1.365 64.484 63.200 -0.135 0.000 1.121 103 S HN -0.221 nan 8.310 nan 0.000 0.523 104 P HA 0.200 nan 4.420 nan 0.000 0.269 104 P C -0.800 176.549 177.300 0.081 0.000 1.217 104 P CA -0.222 62.891 63.100 0.021 0.000 0.783 104 P CB 0.218 31.926 31.700 0.013 0.000 0.898 105 Q N 1.876 121.746 119.800 0.116 0.000 2.810 105 Q HA 0.351 4.689 4.340 -0.003 0.000 0.236 105 Q C -0.351 175.735 176.000 0.143 0.000 1.278 105 Q CA 0.218 56.154 55.803 0.222 0.000 1.065 105 Q CB -0.121 28.693 28.738 0.125 0.000 1.364 105 Q HN 0.465 nan 8.270 nan 0.000 0.570 106 I N 0.486 121.179 120.570 0.204 0.000 2.498 106 I HA 0.616 4.784 4.170 -0.003 0.000 0.290 106 I C -0.330 175.873 176.117 0.144 0.000 1.032 106 I CA -1.054 60.304 61.300 0.097 0.000 1.073 106 I CB 2.043 40.079 38.000 0.059 0.000 1.251 106 I HN 0.215 nan 8.210 nan 0.000 0.426 107 A N 5.730 128.558 122.820 0.014 0.000 2.311 107 A HA 0.857 5.175 4.320 -0.003 0.000 0.334 107 A C -0.802 176.724 177.584 -0.096 0.000 1.139 107 A CA -0.558 51.472 52.037 -0.012 0.000 0.830 107 A CB 1.627 20.541 19.000 -0.142 0.000 1.234 107 A HN 0.431 nan 8.150 nan 0.000 0.483 108 V N 1.740 121.568 119.914 -0.143 0.000 2.384 108 V HA 0.424 4.543 4.120 -0.003 0.000 0.287 108 V C -0.421 175.478 176.094 -0.324 0.000 1.020 108 V CA -0.427 61.749 62.300 -0.207 0.000 0.850 108 V CB 1.266 33.012 31.823 -0.129 0.000 0.987 108 V HN 0.625 nan 8.190 nan 0.000 0.436 109 V N 4.207 123.814 119.914 -0.511 0.000 2.483 109 V HA 0.582 4.700 4.120 -0.003 0.000 0.295 109 V C 0.321 176.265 176.094 -0.251 0.000 1.035 109 V CA -0.258 61.740 62.300 -0.503 0.000 0.896 109 V CB 2.029 33.356 31.823 -0.825 0.000 0.986 109 V HN 0.934 nan 8.190 nan 0.000 0.447 110 T N 1.893 116.337 114.554 -0.184 0.000 2.940 110 T HA 0.326 4.675 4.350 -0.003 0.000 0.288 110 T C 1.043 175.401 174.700 -0.570 0.000 1.033 110 T CA -0.135 61.842 62.100 -0.205 0.000 1.033 110 T CB 1.308 70.029 68.868 -0.245 0.000 1.079 110 T HN 0.973 nan 8.240 nan 0.000 0.496 111 H N 0.622 119.094 119.070 -0.997 0.000 2.457 111 H HA -0.086 4.468 4.556 -0.003 0.000 0.297 111 H C 1.427 176.233 175.328 -0.870 0.000 1.092 111 H CA 1.827 56.793 56.048 -1.803 0.000 1.309 111 H CB -0.179 28.656 29.762 -1.545 0.000 1.382 111 H HN 0.560 nan 8.280 nan 0.000 0.535 112 D N -0.075 119.731 120.400 -0.991 0.000 2.363 112 D HA 0.030 4.669 4.640 -0.003 0.000 0.226 112 D C 1.688 177.802 176.300 -0.309 0.000 1.020 112 D CA 0.721 54.387 54.000 -0.556 0.000 0.892 112 D CB -0.446 40.045 40.800 -0.515 0.000 0.900 112 D HN 0.701 nan 8.370 nan 0.000 0.531 113 G N -0.027 108.599 108.800 -0.290 0.000 2.159 113 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.227 113 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.227 113 G C 0.188 175.000 174.900 -0.147 0.000 0.986 113 G CA 0.196 45.226 45.100 -0.116 0.000 0.651 113 G HN 0.743 nan 8.290 nan 0.000 0.523 114 S N -0.418 115.142 115.700 -0.233 0.000 2.537 114 S HA 0.752 5.220 4.470 -0.003 0.000 0.275 114 S C 0.083 174.454 174.600 -0.382 0.000 1.272 114 S CA -0.496 57.538 58.200 -0.278 0.000 1.050 114 S CB 2.789 65.846 63.200 -0.237 0.000 0.961 114 S HN 0.944 nan 8.310 nan 0.000 0.496 115 V N 4.166 123.700 119.914 -0.632 0.000 2.547 115 V HA 0.532 4.651 4.120 -0.003 0.000 0.299 115 V C -0.132 175.518 176.094 -0.740 0.000 1.040 115 V CA -0.708 61.117 62.300 -0.792 0.000 0.913 115 V CB 1.663 32.720 31.823 -1.276 0.000 0.992 115 V HN 1.001 nan 8.190 nan 0.000 0.449 116 M N 4.844 124.173 119.600 -0.452 0.000 2.197 116 M HA 0.551 5.030 4.480 -0.003 0.000 0.301 116 M C -2.083 174.188 176.300 -0.047 0.000 0.987 116 M CA -0.507 54.647 55.300 -0.244 0.000 0.921 116 M CB 1.769 34.271 32.600 -0.162 0.000 1.569 116 M HN 0.670 nan 8.290 nan 0.000 0.431 117 F N 6.776 126.646 119.950 -0.134 0.000 2.539 117 F HA 0.599 5.125 4.527 -0.002 0.000 0.328 117 F C -1.556 174.234 175.800 -0.016 0.000 1.148 117 F CA -1.068 56.917 58.000 -0.026 0.000 0.940 117 F CB 1.009 40.093 39.000 0.139 0.000 1.194 117 F HN 0.455 nan 8.300 nan 0.000 0.438 118 I N 8.489 128.857 120.570 -0.338 0.000 2.833 118 I HA 0.253 4.421 4.170 -0.003 0.000 0.286 118 I C -2.469 173.349 176.117 -0.498 0.000 1.287 118 I CA -1.573 59.492 61.300 -0.392 0.000 1.046 118 I CB 0.850 38.712 38.000 -0.230 0.000 1.612 118 I HN 0.316 nan 8.210 nan 0.000 0.585 119 P HA 0.276 nan 4.420 nan 0.000 0.279 119 P C -0.315 176.828 177.300 -0.261 0.000 1.239 119 P CA -0.166 62.654 63.100 -0.467 0.000 0.789 119 P CB 1.600 32.988 31.700 -0.520 0.000 0.933 120 A N 3.846 126.544 122.820 -0.204 0.000 2.331 120 A HA 0.418 4.736 4.320 -0.003 0.000 0.283 120 A C 0.034 177.533 177.584 -0.141 0.000 1.142 120 A CA -0.245 51.757 52.037 -0.059 0.000 0.812 120 A CB 0.209 19.212 19.000 0.005 0.000 1.074 120 A HN 0.594 nan 8.150 nan 0.000 0.497 121 Q N 0.953 120.576 119.800 -0.296 0.000 2.421 121 Q HA 0.500 4.838 4.340 -0.003 0.000 0.280 121 Q C -0.883 174.871 176.000 -0.410 0.000 1.085 121 Q CA -0.847 54.740 55.803 -0.360 0.000 0.807 121 Q CB 2.739 31.240 28.738 -0.395 0.000 1.405 121 Q HN 0.753 nan 8.270 nan 0.000 0.419 122 R N 1.739 122.119 120.500 -0.199 0.000 2.295 122 R HA 0.529 4.868 4.340 -0.003 0.000 0.324 122 R C -1.632 174.661 176.300 -0.013 0.000 0.968 122 R CA -0.596 55.441 56.100 -0.105 0.000 0.837 122 R CB 0.856 31.129 30.300 -0.045 0.000 1.133 122 R HN 0.593 nan 8.270 nan 0.000 0.450 123 L N 2.629 123.914 121.223 0.104 0.000 2.362 123 L HA 0.449 4.788 4.340 -0.003 0.000 0.275 123 L C -1.153 175.873 176.870 0.259 0.000 0.998 123 L CA -0.007 54.965 54.840 0.219 0.000 0.820 123 L CB 2.347 44.640 42.059 0.391 0.000 1.270 123 L HN 0.470 nan 8.230 nan 0.000 0.415 124 S N 5.192 121.014 115.700 0.202 0.000 2.442 124 S HA 0.749 5.217 4.470 -0.003 0.000 0.297 124 S C -0.813 173.942 174.600 0.258 0.000 1.131 124 S CA -0.356 57.954 58.200 0.183 0.000 1.092 124 S CB 0.334 63.580 63.200 0.077 0.000 0.998 124 S HN 0.519 nan 8.310 nan 0.000 0.478 125 F N 0.313 120.265 119.950 0.003 0.000 2.629 125 F HA 0.680 5.205 4.527 -0.003 0.000 0.316 125 F C -0.745 175.052 175.800 -0.005 0.000 1.081 125 F CA -1.663 56.332 58.000 -0.008 0.000 0.954 125 F CB 0.997 39.980 39.000 -0.029 0.000 1.337 125 F HN 0.250 nan 8.300 nan 0.000 0.474 126 M N 3.137 122.731 119.600 -0.010 0.000 2.307 126 M HA 0.344 4.822 4.480 -0.003 0.000 0.346 126 M C -0.739 175.430 176.300 -0.219 0.000 1.552 126 M CA 0.067 55.309 55.300 -0.098 0.000 1.116 126 M CB 0.397 33.012 32.600 0.024 0.000 1.889 126 M HN 0.729 nan 8.290 nan 0.000 0.460 127 c N 3.809 122.231 118.600 -0.296 0.000 2.947 127 c HA 0.329 4.898 4.570 -0.003 0.000 0.401 127 c C -1.367 172.645 174.090 -0.130 0.000 1.019 127 c CA -0.996 55.185 56.329 -0.247 0.000 1.230 127 c CB 1.341 43.525 42.510 -0.543 0.000 1.644 127 c HN 0.885 nan 8.230 nan 0.000 0.523 128 D N 6.618 126.986 120.400 -0.053 0.000 2.347 128 D HA 0.426 5.064 4.640 -0.003 0.000 0.235 128 D C -1.426 174.854 176.300 -0.032 0.000 1.149 128 D CA -1.772 52.206 54.000 -0.037 0.000 0.850 128 D CB 1.613 42.397 40.800 -0.026 0.000 1.061 128 D HN 0.542 nan 8.370 nan 0.000 0.487 129 P HA 0.079 nan 4.420 nan 0.000 0.256 129 P C -0.138 177.108 177.300 -0.090 0.000 1.384 129 P CA -0.276 62.793 63.100 -0.051 0.000 0.879 129 P CB -0.132 31.581 31.700 0.021 0.000 1.403 130 T N 0.906 115.420 114.554 -0.067 0.000 2.908 130 T HA 0.295 4.644 4.350 -0.003 0.000 0.301 130 T C 1.489 176.136 174.700 -0.088 0.000 1.019 130 T CA 1.639 63.704 62.100 -0.058 0.000 1.152 130 T CB -0.208 68.636 68.868 -0.041 0.000 0.966 130 T HN 0.399 nan 8.240 nan 0.000 0.540 131 G N 2.277 111.034 108.800 -0.073 0.000 2.176 131 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.253 131 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.253 131 G C 1.073 175.904 174.900 -0.114 0.000 0.979 131 G CA 0.212 45.263 45.100 -0.081 0.000 0.641 131 G HN 0.693 nan 8.290 nan 0.000 0.530 132 V N 1.810 121.638 119.914 -0.143 0.000 2.594 132 V HA -0.060 4.058 4.120 -0.003 0.000 0.253 132 V C 2.381 178.462 176.094 -0.022 0.000 1.069 132 V CA 2.801 65.008 62.300 -0.155 0.000 1.082 132 V CB -0.193 31.541 31.823 -0.147 0.000 0.680 132 V HN 0.686 nan 8.190 nan 0.000 0.469 133 D N -0.240 120.155 120.400 -0.008 0.000 2.363 133 D HA -0.015 4.624 4.640 -0.003 0.000 0.226 133 D C 1.143 177.436 176.300 -0.012 0.000 1.020 133 D CA 0.806 54.808 54.000 0.004 0.000 0.892 133 D CB 0.051 40.855 40.800 0.008 0.000 0.900 133 D HN 0.609 nan 8.370 nan 0.000 0.531 134 S N -0.598 115.085 115.700 -0.028 0.000 2.768 134 S HA 0.256 4.725 4.470 -0.003 0.000 0.300 134 S C 1.036 175.618 174.600 -0.030 0.000 1.122 134 S CA -0.669 57.514 58.200 -0.029 0.000 0.995 134 S CB 2.604 65.784 63.200 -0.034 0.000 1.195 134 S HN -0.012 nan 8.310 nan 0.000 0.547 135 E N 0.350 120.534 120.200 -0.026 0.000 2.076 135 E HA -0.118 4.230 4.350 -0.003 0.000 0.190 135 E C 1.664 178.247 176.600 -0.029 0.000 0.979 135 E CA 1.177 57.563 56.400 -0.022 0.000 0.807 135 E CB -0.151 29.539 29.700 -0.017 0.000 0.761 135 E HN 0.753 nan 8.360 nan 0.000 0.454 136 E N 0.423 120.602 120.200 -0.036 0.000 2.358 136 E HA 0.035 4.384 4.350 -0.003 0.000 0.195 136 E C 1.189 177.749 176.600 -0.066 0.000 1.010 136 E CA 0.773 57.148 56.400 -0.041 0.000 0.856 136 E CB -0.294 29.384 29.700 -0.037 0.000 0.795 136 E HN 0.290 nan 8.360 nan 0.000 0.504 137 G N 1.228 109.976 108.800 -0.088 0.000 2.698 137 G HA2 -0.058 3.901 3.960 -0.003 0.000 0.233 137 G HA3 -0.058 3.901 3.960 -0.003 0.000 0.233 137 G C -0.256 174.510 174.900 -0.224 0.000 1.352 137 G CA 0.079 45.083 45.100 -0.160 0.000 0.879 137 G HN 0.749 nan 8.290 nan 0.000 0.567 138 A N -1.212 121.353 122.820 -0.426 0.000 2.330 138 A HA 0.943 5.262 4.320 -0.003 0.000 0.329 138 A C 0.175 177.568 177.584 -0.319 0.000 1.135 138 A CA 0.596 52.383 52.037 -0.417 0.000 0.817 138 A CB 1.704 20.357 19.000 -0.578 0.000 1.269 138 A HN 1.621 nan 8.150 nan 0.000 0.469 139 T N 0.519 115.008 114.554 -0.109 0.000 2.824 139 T HA 0.565 4.913 4.350 -0.003 0.000 0.282 139 T C -0.837 173.935 174.700 0.119 0.000 0.993 139 T CA -0.218 61.904 62.100 0.036 0.000 0.967 139 T CB 0.776 69.656 68.868 0.020 0.000 0.960 139 T HN 0.736 nan 8.240 nan 0.000 0.441 140 c N 2.167 120.906 118.600 0.231 0.000 2.994 140 c HA 0.994 5.562 4.570 -0.003 0.000 0.304 140 c C -0.143 174.085 174.090 0.230 0.000 1.273 140 c CA -0.654 55.827 56.329 0.254 0.000 1.537 140 c CB 1.322 44.038 42.510 0.343 0.000 2.001 140 c HN 1.093 nan 8.230 nan 0.000 0.471 141 A N 0.899 123.861 122.820 0.236 0.000 2.475 141 A HA 0.904 5.222 4.320 -0.003 0.000 0.301 141 A C -1.455 176.189 177.584 0.100 0.000 1.059 141 A CA -0.490 51.616 52.037 0.115 0.000 0.710 141 A CB 1.646 20.687 19.000 0.068 0.000 1.288 141 A HN 1.428 nan 8.150 nan 0.000 0.408 142 V N 1.822 121.670 119.914 -0.110 0.000 2.808 142 V HA 0.549 4.667 4.120 -0.003 0.000 0.308 142 V C -1.149 174.805 176.094 -0.233 0.000 1.099 142 V CA -0.759 61.395 62.300 -0.243 0.000 0.920 142 V CB 2.049 33.454 31.823 -0.697 0.000 1.014 142 V HN 0.909 nan 8.190 nan 0.000 0.425 143 K N 5.501 125.758 120.400 -0.238 0.000 2.172 143 K HA 0.568 4.887 4.320 -0.003 0.000 0.276 143 K C -1.462 174.760 176.600 -0.631 0.000 1.013 143 K CA -0.150 55.982 56.287 -0.258 0.000 0.913 143 K CB 1.621 34.045 32.500 -0.126 0.000 1.055 143 K HN 0.558 nan 8.250 nan 0.000 0.461 144 F N 0.382 120.094 119.950 -0.396 0.000 2.495 144 F HA 0.569 5.094 4.527 -0.003 0.000 0.327 144 F C 0.775 176.323 175.800 -0.419 0.000 1.103 144 F CA -0.285 57.499 58.000 -0.359 0.000 0.949 144 F CB 2.353 41.335 39.000 -0.030 0.000 1.142 144 F HN 0.647 nan 8.300 nan 0.000 0.457 145 G N 0.487 109.117 108.800 -0.283 0.000 2.550 145 G HA2 0.379 4.338 3.960 -0.003 0.000 0.293 145 G HA3 0.379 4.338 3.960 -0.003 0.000 0.293 145 G C -1.538 173.550 174.900 0.315 0.000 1.402 145 G CA -0.883 44.243 45.100 0.042 0.000 0.784 145 G HN 0.598 nan 8.290 nan 0.000 0.482 146 S N -0.714 115.194 115.700 0.345 0.000 2.568 146 S HA 0.110 4.579 4.470 -0.003 0.000 0.282 146 S C 0.943 175.825 174.600 0.470 0.000 1.338 146 S CA -0.023 58.408 58.200 0.386 0.000 1.045 146 S CB 0.344 63.770 63.200 0.376 0.000 0.873 146 S HN 0.573 nan 8.310 nan 0.000 0.516 147 W N 3.677 125.113 121.300 0.226 0.000 2.494 147 W HA 0.031 4.690 4.660 -0.003 0.000 0.286 147 W C 1.236 177.793 176.519 0.063 0.000 1.218 147 W CA 1.345 58.774 57.345 0.139 0.000 1.313 147 W CB 0.068 29.577 29.460 0.082 0.000 1.105 147 W HN 0.708 nan 8.180 nan 0.000 0.561 148 V N -3.474 116.507 119.914 0.113 0.000 3.502 148 V HA 0.263 4.382 4.120 -0.003 0.000 0.288 148 V C -0.590 175.437 176.094 -0.112 0.000 1.461 148 V CA -0.200 62.053 62.300 -0.079 0.000 1.029 148 V CB -0.899 30.845 31.823 -0.133 0.000 0.843 148 V HN -0.078 nan 8.190 nan 0.000 0.438 149 Y N 2.614 122.997 120.300 0.139 0.000 2.330 149 Y HA 0.711 5.259 4.550 -0.003 0.000 0.336 149 Y C 1.126 177.055 175.900 0.049 0.000 1.036 149 Y CA -0.246 57.919 58.100 0.108 0.000 1.125 149 Y CB 1.712 40.255 38.460 0.138 0.000 1.194 149 Y HN 0.306 nan 8.280 nan 0.000 0.469 150 S N 0.841 116.608 115.700 0.112 0.000 2.640 150 S HA 0.301 4.769 4.470 -0.003 0.000 0.262 150 S C 1.542 176.047 174.600 -0.158 0.000 1.232 150 S CA -0.193 57.853 58.200 -0.257 0.000 0.988 150 S CB 0.809 63.709 63.200 -0.500 0.000 1.034 150 S HN 0.897 nan 8.310 nan 0.000 0.569 151 G N -0.333 108.258 108.800 -0.349 0.000 2.470 151 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.220 151 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.220 151 G C 0.800 175.667 174.900 -0.055 0.000 1.121 151 G CA 0.268 45.242 45.100 -0.210 0.000 0.766 151 G HN 0.592 nan 8.290 nan 0.000 0.553 152 F N 0.794 120.691 119.950 -0.087 0.000 2.502 152 F HA 0.174 4.699 4.527 -0.003 0.000 0.298 152 F C 2.350 178.131 175.800 -0.031 0.000 1.111 152 F CA 0.542 58.513 58.000 -0.048 0.000 1.445 152 F CB 0.053 39.028 39.000 -0.042 0.000 1.081 152 F HN 0.221 nan 8.300 nan 0.000 0.558 153 E N -0.653 119.642 120.200 0.158 0.000 2.192 153 E HA 0.261 4.610 4.350 -0.003 0.000 0.196 153 E C 0.242 176.811 176.600 -0.051 0.000 0.922 153 E CA 0.421 56.851 56.400 0.049 0.000 0.924 153 E CB 0.574 30.349 29.700 0.124 0.000 0.911 153 E HN 0.043 nan 8.360 nan 0.000 0.478 154 I N 1.711 122.272 120.570 -0.016 0.000 2.389 154 I HA 0.273 4.442 4.170 -0.003 0.000 0.288 154 I C -0.958 175.179 176.117 0.034 0.000 0.999 154 I CA -0.875 60.418 61.300 -0.011 0.000 1.129 154 I CB 1.589 39.596 38.000 0.012 0.000 1.288 154 I HN -0.010 nan 8.210 nan 0.000 0.444 155 D N 6.834 127.256 120.400 0.036 0.000 2.163 155 D HA 0.541 5.180 4.640 -0.003 0.000 0.248 155 D C -0.832 175.500 176.300 0.053 0.000 1.035 155 D CA -0.169 53.854 54.000 0.040 0.000 0.872 155 D CB 1.456 42.280 40.800 0.040 0.000 1.183 155 D HN 0.298 nan 8.370 nan 0.000 0.445 156 L N 3.016 124.270 121.223 0.052 0.000 2.344 156 L HA 0.554 4.892 4.340 -0.003 0.000 0.272 156 L C 0.309 177.207 176.870 0.046 0.000 1.035 156 L CA -0.764 54.110 54.840 0.057 0.000 0.807 156 L CB 1.371 43.469 42.059 0.064 0.000 1.237 156 L HN 0.466 nan 8.230 nan 0.000 0.442 157 K N 0.054 120.479 120.400 0.042 0.000 2.555 157 K HA 0.688 5.006 4.320 -0.003 0.000 0.279 157 K C -1.282 175.331 176.600 0.022 0.000 0.986 157 K CA -0.765 55.541 56.287 0.032 0.000 0.880 157 K CB 2.192 34.710 32.500 0.031 0.000 1.474 157 K HN 0.564 nan 8.250 nan 0.000 0.433 158 T N -1.800 112.764 114.554 0.017 0.000 2.932 158 T HA 0.305 4.653 4.350 -0.003 0.000 0.289 158 T C -0.009 174.695 174.700 0.006 0.000 1.039 158 T CA -0.740 61.364 62.100 0.007 0.000 1.024 158 T CB 1.528 70.405 68.868 0.016 0.000 1.090 158 T HN 0.519 nan 8.240 nan 0.000 0.496 159 D N 0.354 120.753 120.400 -0.002 0.000 2.249 159 D HA 0.112 4.750 4.640 -0.003 0.000 0.205 159 D C 0.770 177.072 176.300 0.003 0.000 0.962 159 D CA 1.060 55.060 54.000 -0.001 0.000 0.860 159 D CB 0.505 41.301 40.800 -0.007 0.000 0.955 159 D HN 0.668 nan 8.370 nan 0.000 0.505 160 T N -0.935 113.622 114.554 0.005 0.000 2.840 160 T HA 0.141 4.490 4.350 -0.003 0.000 0.317 160 T C -0.784 173.924 174.700 0.014 0.000 1.401 160 T CA -0.653 61.452 62.100 0.009 0.000 1.028 160 T CB 1.741 70.614 68.868 0.007 0.000 1.317 160 T HN -0.395 nan 8.240 nan 0.000 0.495 161 D N 0.983 121.390 120.400 0.013 0.000 2.323 161 D HA 0.074 4.712 4.640 -0.003 0.000 0.209 161 D C 0.407 176.715 176.300 0.012 0.000 0.973 161 D CA 0.746 54.754 54.000 0.013 0.000 0.874 161 D CB 0.319 41.125 40.800 0.009 0.000 0.930 161 D HN 0.372 nan 8.370 nan 0.000 0.521 162 Q N 1.086 120.893 119.800 0.012 0.000 2.337 162 Q HA 0.181 4.520 4.340 -0.003 0.000 0.255 162 Q C -0.167 175.844 176.000 0.018 0.000 0.997 162 Q CA -0.284 55.525 55.803 0.010 0.000 0.925 162 Q CB 1.640 30.383 28.738 0.008 0.000 1.212 162 Q HN -0.040 nan 8.270 nan 0.000 0.436 163 V N 3.029 122.953 119.914 0.016 0.000 2.599 163 V HA -0.121 3.998 4.120 -0.003 0.000 0.300 163 V C 0.635 176.746 176.094 0.029 0.000 1.034 163 V CA 0.064 62.384 62.300 0.032 0.000 1.115 163 V CB 0.457 32.280 31.823 -0.001 0.000 0.934 163 V HN 0.624 nan 8.190 nan 0.000 0.485 164 D N 4.887 125.313 120.400 0.045 0.000 2.342 164 D HA 0.094 4.733 4.640 -0.003 0.000 0.260 164 D C 0.578 176.906 176.300 0.046 0.000 1.278 164 D CA 0.254 54.277 54.000 0.039 0.000 0.910 164 D CB 0.557 41.382 40.800 0.042 0.000 1.079 164 D HN 0.480 nan 8.370 nan 0.000 0.496 165 L N 2.865 124.112 121.223 0.040 0.000 2.667 165 L HA 0.043 4.381 4.340 -0.003 0.000 0.232 165 L C 2.031 178.953 176.870 0.086 0.000 1.138 165 L CA -0.023 54.853 54.840 0.060 0.000 0.921 165 L CB -0.064 41.997 42.059 0.003 0.000 1.180 165 L HN 0.366 nan 8.230 nan 0.000 0.487 166 S N -2.244 113.493 115.700 0.062 0.000 2.515 166 S HA -0.042 4.426 4.470 -0.003 0.000 0.231 166 S C 1.529 176.169 174.600 0.066 0.000 0.987 166 S CA 0.700 58.936 58.200 0.059 0.000 0.936 166 S CB 0.008 63.234 63.200 0.043 0.000 0.766 166 S HN 0.276 nan 8.310 nan 0.000 0.528 167 S N -0.059 115.679 115.700 0.064 0.000 2.578 167 S HA 0.319 4.787 4.470 -0.003 0.000 0.231 167 S C -0.235 174.399 174.600 0.056 0.000 0.994 167 S CA -0.724 57.497 58.200 0.035 0.000 0.956 167 S CB -0.216 62.959 63.200 -0.042 0.000 0.870 167 S HN 0.640 nan 8.310 nan 0.000 0.494 168 Y N 2.853 123.157 120.300 0.007 0.000 2.620 168 Y HA 0.078 4.626 4.550 -0.003 0.000 0.330 168 Y C 0.155 176.111 175.900 0.093 0.000 1.186 168 Y CA -0.753 57.370 58.100 0.038 0.000 1.467 168 Y CB 0.073 38.551 38.460 0.030 0.000 1.262 168 Y HN 0.281 nan 8.280 nan 0.000 0.550 169 Y N 6.654 126.631 120.300 -0.539 0.000 2.815 169 Y HA 0.091 4.640 4.550 -0.003 0.000 0.346 169 Y C 1.092 176.922 175.900 -0.116 0.000 1.267 169 Y CA -0.297 57.614 58.100 -0.314 0.000 1.604 169 Y CB 0.183 38.427 38.460 -0.361 0.000 1.218 169 Y HN 0.811 nan 8.280 nan 0.000 0.527 170 A N 3.749 126.426 122.820 -0.239 0.000 1.948 170 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 170 A C 1.805 179.126 177.584 -0.439 0.000 1.177 170 A CA 2.029 53.931 52.037 -0.224 0.000 0.636 170 A CB -0.488 18.442 19.000 -0.117 0.000 0.815 170 A HN 0.647 nan 8.150 nan 0.000 0.449 171 S N -0.323 114.728 115.700 -1.082 0.000 2.562 171 S HA 0.275 4.744 4.470 -0.003 0.000 0.246 171 S C 0.415 174.568 174.600 -0.744 0.000 1.056 171 S CA 0.099 57.807 58.200 -0.820 0.000 1.042 171 S CB -0.052 62.809 63.200 -0.566 0.000 0.822 171 S HN 0.552 nan 8.310 nan 0.000 0.465 172 S N 1.589 116.963 115.700 -0.543 0.000 2.584 172 S HA 0.164 4.633 4.470 -0.003 0.000 0.270 172 S C 1.406 176.016 174.600 0.015 0.000 1.346 172 S CA -0.330 57.862 58.200 -0.014 0.000 1.018 172 S CB 0.471 63.741 63.200 0.117 0.000 0.899 172 S HN 0.192 nan 8.310 nan 0.000 0.542 173 K N 1.589 122.006 120.400 0.029 0.000 2.280 173 K HA -0.019 4.300 4.320 -0.003 0.000 0.202 173 K C -0.378 175.979 176.600 -0.407 0.000 1.047 173 K CA 1.208 57.360 56.287 -0.225 0.000 0.942 173 K CB -0.294 32.001 32.500 -0.342 0.000 0.739 173 K HN 0.666 nan 8.250 nan 0.000 0.457 174 Y N 0.873 121.288 120.300 0.191 0.000 2.425 174 Y HA 0.195 4.744 4.550 -0.003 0.000 0.344 174 Y C 0.220 176.281 175.900 0.268 0.000 0.969 174 Y CA -1.399 56.848 58.100 0.245 0.000 1.052 174 Y CB 1.497 40.157 38.460 0.334 0.000 1.215 174 Y HN -0.027 nan 8.280 nan 0.000 0.451 175 E N 2.521 122.901 120.200 0.301 0.000 2.222 175 E HA 0.538 4.887 4.350 -0.003 0.000 0.272 175 E C -1.120 175.500 176.600 0.034 0.000 0.982 175 E CA -0.848 55.634 56.400 0.137 0.000 0.842 175 E CB 1.615 31.361 29.700 0.076 0.000 1.144 175 E HN 0.367 nan 8.360 nan 0.000 0.397 176 I N 3.589 124.029 120.570 -0.218 0.000 2.325 176 I HA 0.058 4.226 4.170 -0.003 0.000 0.291 176 I C 1.015 177.083 176.117 -0.083 0.000 1.019 176 I CA -0.358 60.822 61.300 -0.200 0.000 1.302 176 I CB 0.754 38.487 38.000 -0.444 0.000 1.401 176 I HN 0.780 nan 8.210 nan 0.000 0.485 177 L N 4.248 125.465 121.223 -0.011 0.000 2.202 177 L HA 0.064 4.403 4.340 -0.003 0.000 0.205 177 L C 0.777 177.637 176.870 -0.017 0.000 1.083 177 L CA 0.609 55.443 54.840 -0.009 0.000 0.790 177 L CB -0.106 41.956 42.059 0.006 0.000 0.942 177 L HN 0.803 nan 8.230 nan 0.000 0.452 178 S N -1.017 114.676 115.700 -0.012 0.000 2.552 178 S HA 0.760 5.229 4.470 -0.003 0.000 0.272 178 S C -1.207 173.382 174.600 -0.019 0.000 1.150 178 S CA -0.352 57.837 58.200 -0.018 0.000 0.849 178 S CB 2.258 65.454 63.200 -0.007 0.000 1.113 178 S HN 0.081 nan 8.310 nan 0.000 0.458 179 A N 1.796 124.597 122.820 -0.031 0.000 2.414 179 A HA 0.830 5.148 4.320 -0.003 0.000 0.286 179 A C -0.154 177.410 177.584 -0.034 0.000 1.073 179 A CA -0.212 51.800 52.037 -0.040 0.000 0.727 179 A CB 1.102 20.064 19.000 -0.063 0.000 1.215 179 A HN 1.822 nan 8.150 nan 0.000 0.430 180 T N 0.031 114.564 114.554 -0.036 0.000 2.924 180 T HA 0.757 5.106 4.350 -0.003 0.000 0.291 180 T C -0.738 173.941 174.700 -0.036 0.000 1.045 180 T CA -0.645 61.441 62.100 -0.023 0.000 1.015 180 T CB 1.578 70.440 68.868 -0.011 0.000 1.103 180 T HN 0.867 nan 8.240 nan 0.000 0.496 181 Q N 0.955 120.752 119.800 -0.005 0.000 2.290 181 Q HA 0.611 4.949 4.340 -0.003 0.000 0.269 181 Q C -1.437 174.578 176.000 0.026 0.000 1.016 181 Q CA -0.952 54.860 55.803 0.015 0.000 0.754 181 Q CB 1.748 30.540 28.738 0.090 0.000 1.247 181 Q HN 0.680 nan 8.270 nan 0.000 0.451 182 T N 1.286 115.854 114.554 0.024 0.000 2.848 182 T HA 0.434 4.783 4.350 -0.003 0.000 0.285 182 T C -0.638 174.081 174.700 0.032 0.000 0.995 182 T CA -0.829 61.285 62.100 0.024 0.000 0.970 182 T CB 1.861 70.738 68.868 0.015 0.000 0.976 182 T HN 0.563 nan 8.240 nan 0.000 0.441 183 R N 2.097 122.616 120.500 0.031 0.000 2.438 183 R HA 0.314 4.652 4.340 -0.003 0.000 0.287 183 R C -0.610 175.707 176.300 0.028 0.000 1.077 183 R CA -0.132 55.988 56.100 0.034 0.000 1.034 183 R CB 0.513 30.831 30.300 0.030 0.000 0.993 183 R HN 0.653 nan 8.270 nan 0.000 0.459 184 Q N 2.432 122.251 119.800 0.031 0.000 2.375 184 Q HA 0.403 4.741 4.340 -0.003 0.000 0.271 184 Q C -1.452 174.556 176.000 0.013 0.000 1.074 184 Q CA -1.008 54.809 55.803 0.023 0.000 0.808 184 Q CB 3.120 31.876 28.738 0.030 0.000 1.327 184 Q HN 0.359 nan 8.270 nan 0.000 0.441 185 V N 3.457 123.364 119.914 -0.011 0.000 2.350 185 V HA 0.283 4.401 4.120 -0.003 0.000 0.285 185 V C -0.437 175.593 176.094 -0.106 0.000 1.014 185 V CA -0.714 61.547 62.300 -0.065 0.000 0.831 185 V CB 1.263 33.048 31.823 -0.064 0.000 1.000 185 V HN 0.664 nan 8.190 nan 0.000 0.433 186 Q N 4.267 123.975 119.800 -0.154 0.000 2.306 186 Q HA 0.619 4.957 4.340 -0.003 0.000 0.265 186 Q C -1.100 174.628 176.000 -0.453 0.000 1.022 186 Q CA -0.799 54.854 55.803 -0.250 0.000 0.853 186 Q CB 2.495 31.078 28.738 -0.259 0.000 1.327 186 Q HN 0.696 nan 8.270 nan 0.000 0.449 187 H N 0.515 119.388 119.070 -0.329 0.000 2.630 187 H HA 0.512 5.067 4.556 -0.003 0.000 0.343 187 H C -0.938 174.038 175.328 -0.587 0.000 1.232 187 H CA -0.416 55.474 56.048 -0.263 0.000 1.294 187 H CB 1.314 31.012 29.762 -0.107 0.000 1.746 187 H HN 0.584 nan 8.280 nan 0.000 0.593 188 Y N -1.144 119.250 120.300 0.158 0.000 2.492 188 Y HA 0.062 4.610 4.550 -0.003 0.000 0.346 188 Y C 1.296 177.230 175.900 0.057 0.000 0.997 188 Y CA -0.715 57.417 58.100 0.054 0.000 1.025 188 Y CB 1.893 40.335 38.460 -0.030 0.000 1.263 188 Y HN 0.526 nan 8.280 nan 0.000 0.454 189 S N -0.328 115.477 115.700 0.175 0.000 2.488 189 S HA -0.210 4.258 4.470 -0.003 0.000 0.246 189 S C 1.422 176.071 174.600 0.081 0.000 0.992 189 S CA 1.671 59.926 58.200 0.093 0.000 0.963 189 S CB -0.546 62.694 63.200 0.066 0.000 0.754 189 S HN 0.866 nan 8.310 nan 0.000 0.519 190 C N -1.282 118.081 119.300 0.104 0.000 2.406 190 C HA 0.446 4.904 4.460 -0.003 0.000 0.343 190 C C 0.949 175.997 174.990 0.097 0.000 1.397 190 C CA -0.987 58.079 59.018 0.079 0.000 2.069 190 C CB -0.738 27.038 27.740 0.060 0.000 2.374 190 C HN 0.437 nan 8.230 nan 0.000 0.545 191 C N 3.082 122.467 119.300 0.141 0.000 2.298 191 C HA 0.487 4.945 4.460 -0.003 0.000 0.323 191 C C -0.578 174.530 174.990 0.196 0.000 1.284 191 C CA -0.713 58.398 59.018 0.154 0.000 1.577 191 C CB 0.989 28.823 27.740 0.157 0.000 2.249 191 C HN 0.507 nan 8.230 nan 0.000 0.497 192 P HA -0.139 nan 4.420 nan 0.000 0.215 192 P C 0.449 177.836 177.300 0.145 0.000 1.157 192 P CA 1.491 64.697 63.100 0.176 0.000 0.868 192 P CB -0.059 31.763 31.700 0.203 0.000 0.788 193 E N 2.209 122.443 120.200 0.058 0.000 2.413 193 E HA 0.091 4.439 4.350 -0.003 0.000 0.263 193 E C -2.275 174.089 176.600 -0.393 0.000 1.015 193 E CA -2.082 54.106 56.400 -0.353 0.000 0.916 193 E CB -0.765 28.716 29.700 -0.364 0.000 0.947 193 E HN 0.260 nan 8.360 nan 0.000 0.440 194 P HA 0.189 nan 4.420 nan 0.000 0.277 194 P C -1.223 175.694 177.300 -0.638 0.000 1.240 194 P CA -0.329 62.401 63.100 -0.617 0.000 0.798 194 P CB 0.286 31.656 31.700 -0.549 0.000 0.979 195 Y N 1.137 121.286 120.300 -0.253 0.000 2.338 195 Y HA 0.351 4.899 4.550 -0.003 0.000 0.333 195 Y C 0.405 176.273 175.900 -0.054 0.000 0.968 195 Y CA -0.802 57.254 58.100 -0.072 0.000 1.123 195 Y CB 1.449 39.962 38.460 0.088 0.000 1.165 195 Y HN 0.108 nan 8.280 nan 0.000 0.452 196 I N 3.673 124.296 120.570 0.088 0.000 2.437 196 I HA 0.412 4.580 4.170 -0.003 0.000 0.298 196 I C -0.582 175.623 176.117 0.146 0.000 0.984 196 I CA -0.748 60.596 61.300 0.074 0.000 1.214 196 I CB 1.425 39.443 38.000 0.030 0.000 1.365 196 I HN 0.701 nan 8.210 nan 0.000 0.469 197 D N 3.503 123.968 120.400 0.108 0.000 2.609 197 D HA 0.502 5.140 4.640 -0.003 0.000 0.239 197 D C -1.374 174.963 176.300 0.062 0.000 1.229 197 D CA -0.572 53.477 54.000 0.082 0.000 0.808 197 D CB 1.872 42.717 40.800 0.076 0.000 1.448 197 D HN 0.118 nan 8.370 nan 0.000 0.433 198 V N 1.242 121.200 119.914 0.074 0.000 2.398 198 V HA 0.468 4.586 4.120 -0.003 0.000 0.286 198 V C -0.477 175.675 176.094 0.097 0.000 1.026 198 V CA -0.766 61.592 62.300 0.098 0.000 0.868 198 V CB 1.154 33.062 31.823 0.141 0.000 0.982 198 V HN 0.644 nan 8.190 nan 0.000 0.443 199 N N 4.334 123.064 118.700 0.050 0.000 2.485 199 N HA 0.327 5.065 4.740 -0.003 0.000 0.243 199 N C -0.948 174.546 175.510 -0.027 0.000 0.987 199 N CA -0.426 52.633 53.050 0.015 0.000 0.940 199 N CB 1.198 39.694 38.487 0.014 0.000 1.122 199 N HN 0.568 nan 8.380 nan 0.000 0.509 200 L N 5.029 126.200 121.223 -0.087 0.000 2.278 200 L HA 0.487 4.826 4.340 -0.003 0.000 0.287 200 L C -1.186 175.595 176.870 -0.149 0.000 1.072 200 L CA -0.335 54.370 54.840 -0.225 0.000 0.819 200 L CB 0.788 42.539 42.059 -0.514 0.000 1.176 200 L HN 0.277 nan 8.230 nan 0.000 0.435 201 V N 6.150 126.008 119.914 -0.095 0.000 2.407 201 V HA 0.530 4.649 4.120 -0.003 0.000 0.291 201 V C -0.466 175.623 176.094 -0.008 0.000 1.018 201 V CA -0.681 61.604 62.300 -0.025 0.000 0.842 201 V CB 1.753 33.577 31.823 0.001 0.000 0.996 201 V HN 0.503 nan 8.190 nan 0.000 0.426 202 V N 4.416 124.360 119.914 0.050 0.000 2.495 202 V HA 0.531 4.650 4.120 -0.003 0.000 0.298 202 V C -0.117 176.105 176.094 0.214 0.000 1.031 202 V CA -0.980 61.373 62.300 0.089 0.000 0.871 202 V CB 1.929 33.784 31.823 0.053 0.000 0.988 202 V HN 0.743 nan 8.190 nan 0.000 0.432 203 K N 4.735 125.236 120.400 0.168 0.000 2.265 203 K HA 0.692 5.010 4.320 -0.003 0.000 0.267 203 K C -1.143 175.599 176.600 0.237 0.000 0.994 203 K CA -0.244 56.139 56.287 0.161 0.000 0.860 203 K CB 1.784 34.315 32.500 0.051 0.000 1.099 203 K HN 0.711 nan 8.250 nan 0.000 0.448 204 F N 0.437 120.381 119.950 -0.009 0.000 2.643 204 F HA 0.678 5.204 4.527 -0.002 0.000 0.314 204 F C -0.800 175.037 175.800 0.061 0.000 1.096 204 F CA -1.357 56.652 58.000 0.014 0.000 0.953 204 F CB 1.409 40.418 39.000 0.015 0.000 1.345 204 F HN 0.451 nan 8.300 nan 0.000 0.468 205 R N 0.010 120.611 120.500 0.169 0.000 2.752 205 R HA 0.476 4.814 4.340 -0.003 0.000 0.271 205 R C -1.697 174.763 176.300 0.267 0.000 1.026 205 R CA -1.054 55.107 56.100 0.101 0.000 0.901 205 R CB 1.639 31.947 30.300 0.013 0.000 1.243 205 R HN 0.766 nan 8.270 nan 0.000 0.463 206 E N 2.100 122.404 120.200 0.173 0.000 2.413 206 E HA 0.015 4.363 4.350 -0.003 0.000 0.263 206 E C -0.185 176.415 176.600 -0.001 0.000 1.015 206 E CA -0.266 56.149 56.400 0.024 0.000 0.916 206 E CB 0.716 30.398 29.700 -0.030 0.000 0.947 206 E HN 0.401 nan 8.360 nan 0.000 0.440 207 R N 3.240 123.710 120.500 -0.051 0.000 2.643 207 R HA 0.166 4.504 4.340 -0.003 0.000 0.270 207 R C -0.161 176.124 176.300 -0.024 0.000 1.061 207 R CA -0.211 55.877 56.100 -0.021 0.000 1.107 207 R CB 0.681 30.958 30.300 -0.038 0.000 0.999 207 R HN 0.362 nan 8.270 nan 0.000 0.460 208 R N 0.000 120.492 120.500 -0.013 0.000 2.786 208 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535