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_D 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 0.000 176.212 176.300 -0.146 0.000 2.045 -8 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 -8 D CB 0.000 40.686 40.800 -0.190 0.000 0.688 -7 Y N 0.476 120.776 120.300 -0.001 0.000 2.314 -7 Y HA 0.133 4.678 4.550 -0.009 0.000 0.293 -7 Y C 2.721 178.620 175.900 -0.002 0.000 1.129 -7 Y CA 1.419 59.518 58.100 -0.002 0.000 1.201 -7 Y CB 0.091 38.548 38.460 -0.005 0.000 0.999 -7 Y HN 0.201 nan 8.280 nan 0.000 0.541 -6 K N 0.536 121.022 120.400 0.143 0.000 2.057 -6 K HA -0.166 4.149 4.320 -0.009 0.000 0.206 -6 K C 1.126 177.764 176.600 0.062 0.000 1.050 -6 K CA 1.774 58.112 56.287 0.084 0.000 0.935 -6 K CB -0.061 32.474 32.500 0.059 0.000 0.715 -6 K HN 0.340 nan 8.250 nan 0.000 0.439 -5 D N -0.202 120.225 120.400 0.045 0.000 2.349 -5 D HA -0.089 4.545 4.640 -0.009 0.000 0.224 -5 D C 0.747 177.069 176.300 0.037 0.000 1.029 -5 D CA 0.416 54.437 54.000 0.036 0.000 0.879 -5 D CB 0.077 40.888 40.800 0.019 0.000 0.906 -5 D HN 0.146 nan 8.370 nan 0.000 0.528 -4 D N 0.778 121.209 120.400 0.051 0.000 2.216 -4 D HA -0.092 4.543 4.640 -0.009 0.000 0.208 -4 D C 1.421 177.763 176.300 0.070 0.000 0.960 -4 D CA 0.702 54.737 54.000 0.060 0.000 0.861 -4 D CB -0.003 40.852 40.800 0.093 0.000 0.985 -4 D HN 0.204 nan 8.370 nan 0.000 0.493 -3 D N 0.053 120.500 120.400 0.079 0.000 2.183 -3 D HA -0.113 4.522 4.640 -0.009 0.000 0.203 -3 D C 1.406 177.752 176.300 0.078 0.000 0.969 -3 D CA 0.775 54.813 54.000 0.063 0.000 0.842 -3 D CB 0.330 41.156 40.800 0.044 0.000 0.957 -3 D HN -0.100 nan 8.370 nan 0.000 0.484 -2 D N -0.019 120.429 120.400 0.081 0.000 2.117 -2 D HA -0.102 4.532 4.640 -0.009 0.000 0.198 -2 D C 1.859 178.219 176.300 0.099 0.000 0.982 -2 D CA 0.814 54.879 54.000 0.109 0.000 0.828 -2 D CB 0.033 40.880 40.800 0.079 0.000 0.967 -2 D HN 0.194 nan 8.370 nan 0.000 0.464 -1 K N 0.051 120.490 120.400 0.064 0.000 2.057 -1 K HA -0.012 4.303 4.320 -0.009 0.000 0.206 -1 K C 2.269 178.897 176.600 0.047 0.000 1.050 -1 K CA 0.295 56.608 56.287 0.043 0.000 0.935 -1 K CB -0.094 32.423 32.500 0.029 0.000 0.715 -1 K HN 0.062 nan 8.250 nan 0.000 0.439 0 L N 0.242 121.501 121.223 0.060 0.000 2.042 0 L HA -0.272 4.062 4.340 -0.009 0.000 0.210 0 L C 2.555 179.483 176.870 0.097 0.000 1.076 0 L CA 1.523 56.398 54.840 0.060 0.000 0.749 0 L CB -0.374 41.716 42.059 0.052 0.000 0.893 0 L HN 0.417 nan 8.230 nan 0.000 0.432 1 H N -0.871 118.197 119.070 -0.003 0.000 2.290 1 H HA -0.205 4.345 4.556 -0.009 0.000 0.298 1 H C 2.443 177.766 175.328 -0.008 0.000 1.087 1 H CA 1.606 57.650 56.048 -0.007 0.000 1.291 1 H CB 0.229 29.989 29.762 -0.003 0.000 1.369 1 H HN 0.462 nan 8.280 nan 0.000 0.492 2 S N 0.035 115.709 115.700 -0.043 0.000 2.399 2 S HA -0.189 4.276 4.470 -0.009 0.000 0.231 2 S C 2.040 176.597 174.600 -0.073 0.000 1.022 2 S CA 1.330 59.457 58.200 -0.123 0.000 0.983 2 S CB -0.274 62.889 63.200 -0.062 0.000 0.803 2 S HN 0.547 nan 8.310 nan 0.000 0.480 3 Q N 1.061 120.844 119.800 -0.027 0.000 2.046 3 Q HA 0.107 4.442 4.340 -0.009 0.000 0.200 3 Q C 2.669 178.645 176.000 -0.040 0.000 0.975 3 Q CA 1.303 57.088 55.803 -0.030 0.000 0.836 3 Q CB -0.554 28.177 28.738 -0.012 0.000 0.896 3 Q HN 0.753 nan 8.270 nan 0.000 0.428 4 A N 1.475 124.288 122.820 -0.011 0.000 1.908 4 A HA -0.255 4.059 4.320 -0.009 0.000 0.218 4 A C 1.793 179.360 177.584 -0.029 0.000 1.181 4 A CA 1.746 53.780 52.037 -0.004 0.000 0.627 4 A CB -0.633 18.401 19.000 0.056 0.000 0.818 4 A HN 0.311 nan 8.150 nan 0.000 0.445 5 N N -0.413 118.253 118.700 -0.056 0.000 2.120 5 N HA -0.131 4.604 4.740 -0.009 0.000 0.188 5 N C 1.573 177.040 175.510 -0.071 0.000 1.024 5 N CA 1.437 54.447 53.050 -0.066 0.000 0.852 5 N CB -0.476 37.929 38.487 -0.136 0.000 1.003 5 N HN 0.394 nan 8.380 nan 0.000 0.424 6 L N 0.853 122.006 121.223 -0.117 0.000 2.056 6 L HA -0.003 4.332 4.340 -0.009 0.000 0.207 6 L C 2.280 179.007 176.870 -0.238 0.000 1.078 6 L CA 1.316 56.035 54.840 -0.201 0.000 0.749 6 L CB -0.970 40.995 42.059 -0.157 0.000 0.901 6 L HN 0.080 nan 8.230 nan 0.000 0.433 7 M N -0.266 119.240 119.600 -0.157 0.000 2.073 7 M HA -0.280 4.195 4.480 -0.009 0.000 0.258 7 M C 2.455 178.667 176.300 -0.147 0.000 1.070 7 M CA 2.100 57.310 55.300 -0.150 0.000 1.103 7 M CB -0.494 32.048 32.600 -0.097 0.000 1.321 7 M HN 0.203 nan 8.290 nan 0.000 0.405 8 R N -0.507 119.944 120.500 -0.083 0.000 2.083 8 R HA -0.189 4.146 4.340 -0.009 0.000 0.237 8 R C 2.168 178.466 176.300 -0.002 0.000 1.137 8 R CA 2.042 58.136 56.100 -0.011 0.000 0.951 8 R CB -0.680 29.644 30.300 0.041 0.000 0.851 8 R HN 0.520 nan 8.270 nan 0.000 0.434 9 L N 1.248 122.396 121.223 -0.125 0.000 1.994 9 L HA -0.168 4.167 4.340 -0.009 0.000 0.208 9 L C 1.768 178.299 176.870 -0.565 0.000 1.071 9 L CA 1.917 56.423 54.840 -0.558 0.000 0.745 9 L CB -0.358 41.123 42.059 -0.963 0.000 0.892 9 L HN 0.062 nan 8.230 nan 0.000 0.431 10 K N -0.812 119.248 120.400 -0.566 0.000 2.026 10 K HA -0.177 4.137 4.320 -0.009 0.000 0.208 10 K C 2.334 178.797 176.600 -0.228 0.000 1.048 10 K CA 1.642 57.631 56.287 -0.497 0.000 0.929 10 K CB -0.505 31.715 32.500 -0.466 0.000 0.713 10 K HN 0.475 nan 8.250 nan 0.000 0.439 11 S N 1.281 116.863 115.700 -0.196 0.000 2.370 11 S HA -0.204 4.261 4.470 -0.009 0.000 0.226 11 S C 1.644 176.251 174.600 0.012 0.000 1.033 11 S CA 1.648 59.773 58.200 -0.125 0.000 1.011 11 S CB -0.259 62.869 63.200 -0.120 0.000 0.852 11 S HN 0.177 nan 8.310 nan 0.000 0.457 12 D N 1.045 121.445 120.400 0.001 0.000 2.097 12 D HA -0.028 4.607 4.640 -0.009 0.000 0.195 12 D C 2.057 178.399 176.300 0.070 0.000 0.989 12 D CA 1.052 55.090 54.000 0.063 0.000 0.827 12 D CB -0.356 40.508 40.800 0.107 0.000 0.966 12 D HN 0.377 nan 8.370 nan 0.000 0.456 13 L N 0.095 121.316 121.223 -0.003 0.000 2.083 13 L HA -0.142 4.193 4.340 -0.009 0.000 0.209 13 L C 2.463 179.428 176.870 0.158 0.000 1.083 13 L CA 0.913 55.785 54.840 0.055 0.000 0.752 13 L CB -0.412 41.640 42.059 -0.012 0.000 0.899 13 L HN 0.069 nan 8.230 nan 0.000 0.433 14 F N 0.536 120.478 119.950 -0.013 0.000 2.128 14 F HA -0.119 4.402 4.527 -0.009 0.000 0.295 14 F C 2.200 178.018 175.800 0.030 0.000 1.100 14 F CA 1.170 59.181 58.000 0.019 0.000 1.260 14 F CB -0.176 38.821 39.000 -0.004 0.000 1.009 14 F HN 0.038 nan 8.300 nan 0.000 0.476 15 N N 1.518 120.547 118.700 0.549 0.000 2.571 15 N HA -0.101 4.634 4.740 -0.009 0.000 0.189 15 N C 0.100 175.676 175.510 0.111 0.000 1.154 15 N CA 0.293 53.533 53.050 0.316 0.000 0.907 15 N CB -0.493 38.186 38.487 0.319 0.000 0.977 15 N HN 0.448 nan 8.380 nan 0.000 0.449 16 R N 0.603 121.157 120.500 0.089 0.000 2.570 16 R HA 0.129 4.464 4.340 -0.009 0.000 0.277 16 R C 0.359 176.678 176.300 0.031 0.000 1.039 16 R CA -0.078 56.062 56.100 0.067 0.000 1.065 16 R CB 0.544 30.892 30.300 0.081 0.000 0.964 16 R HN -0.248 nan 8.270 nan 0.000 0.428 17 S N 3.309 119.028 115.700 0.031 0.000 2.596 17 S HA 0.140 4.605 4.470 -0.009 0.000 0.260 17 S C -1.587 173.017 174.600 0.007 0.000 1.336 17 S CA -0.845 57.363 58.200 0.014 0.000 0.993 17 S CB 0.206 63.416 63.200 0.017 0.000 0.923 17 S HN 0.814 nan 8.310 nan 0.000 0.567 18 P HA -0.219 nan 4.420 nan 0.000 0.016 18 P C -0.094 177.206 177.300 -0.000 0.000 0.704 18 P CA 0.827 63.919 63.100 -0.013 0.000 1.034 18 P CB -1.626 30.054 31.700 -0.033 0.000 1.906 19 M N -3.135 116.462 119.600 -0.005 0.000 2.621 19 M HA -0.147 4.328 4.480 -0.009 0.000 0.511 19 M C -0.012 176.339 176.300 0.086 0.000 1.534 19 M CA 0.322 55.625 55.300 0.005 0.000 0.989 19 M CB -1.592 30.948 32.600 -0.100 0.000 1.872 19 M HN -0.005 nan 8.290 nan 0.000 0.513 20 Y N 6.097 126.374 120.300 -0.038 0.000 2.839 20 Y HA -0.117 4.428 4.550 -0.009 0.000 0.397 20 Y C -1.618 174.242 175.900 -0.068 0.000 1.089 20 Y CA 0.173 58.236 58.100 -0.061 0.000 1.553 20 Y CB -0.069 38.356 38.460 -0.058 0.000 1.015 20 Y HN 0.731 nan 8.280 nan 0.000 0.528 21 P HA 0.338 nan 4.420 nan 0.000 0.259 21 P C 0.156 177.579 177.300 0.206 0.000 1.530 21 P CA 0.776 63.988 63.100 0.186 0.000 1.022 21 P CB 0.092 31.822 31.700 0.050 0.000 1.514 22 G N 1.837 110.832 108.800 0.326 0.000 2.712 22 G HA2 -0.102 3.853 3.960 -0.009 0.000 0.686 22 G HA3 -0.102 3.853 3.960 -0.009 0.000 0.686 22 G C -3.140 171.727 174.900 -0.055 0.000 1.321 22 G CA -0.981 44.100 45.100 -0.032 0.000 0.813 22 G HN 0.100 nan 8.290 nan 0.000 0.599 23 P HA 0.388 nan 4.420 nan 0.000 0.269 23 P C 0.466 177.664 177.300 -0.169 0.000 1.209 23 P CA 0.815 63.709 63.100 -0.345 0.000 0.776 23 P CB 1.053 32.447 31.700 -0.509 0.000 0.876 24 T N -1.899 112.585 114.554 -0.117 0.000 2.838 24 T HA 0.385 4.730 4.350 -0.009 0.000 0.292 24 T C 1.078 175.760 174.700 -0.030 0.000 1.113 24 T CA -0.824 61.262 62.100 -0.023 0.000 1.008 24 T CB 1.472 70.318 68.868 -0.036 0.000 1.259 24 T HN 0.099 nan 8.240 nan 0.000 0.520 25 K N 0.335 120.731 120.400 -0.007 0.000 2.032 25 K HA -0.091 4.223 4.320 -0.009 0.000 0.209 25 K C 1.446 177.996 176.600 -0.083 0.000 1.048 25 K CA 2.050 58.309 56.287 -0.046 0.000 0.927 25 K CB -0.178 32.276 32.500 -0.078 0.000 0.712 25 K HN 0.576 nan 8.250 nan 0.000 0.441 26 D N 0.234 120.586 120.400 -0.079 0.000 2.363 26 D HA -0.089 4.546 4.640 -0.009 0.000 0.220 26 D C 0.055 176.300 176.300 -0.092 0.000 0.994 26 D CA 0.897 54.846 54.000 -0.085 0.000 0.890 26 D CB 0.154 40.907 40.800 -0.077 0.000 0.906 26 D HN 0.163 nan 8.370 nan 0.000 0.530 27 D N 0.221 120.559 120.400 -0.104 0.000 2.945 27 D HA 0.132 4.766 4.640 -0.009 0.000 0.340 27 D C -2.607 173.615 176.300 -0.129 0.000 1.240 27 D CA -1.694 52.226 54.000 -0.132 0.000 0.749 27 D CB 1.092 41.776 40.800 -0.194 0.000 1.217 27 D HN -0.100 nan 8.370 nan 0.000 0.514 28 P HA 0.367 nan 4.420 nan 0.000 0.275 28 P C -0.717 176.547 177.300 -0.060 0.000 1.266 28 P CA -0.725 62.335 63.100 -0.068 0.000 0.793 28 P CB 1.455 33.143 31.700 -0.021 0.000 1.074 29 L N -0.712 120.482 121.223 -0.048 0.000 2.424 29 L HA 0.538 4.873 4.340 -0.009 0.000 0.258 29 L C -1.006 175.883 176.870 0.032 0.000 0.995 29 L CA -0.061 54.772 54.840 -0.011 0.000 0.821 29 L CB 2.253 44.270 42.059 -0.071 0.000 1.383 29 L HN 0.281 nan 8.230 nan 0.000 0.410 30 T N 2.693 117.296 114.554 0.082 0.000 2.786 30 T HA 0.603 4.948 4.350 -0.009 0.000 0.283 30 T C -0.852 173.940 174.700 0.154 0.000 0.992 30 T CA -0.409 61.746 62.100 0.093 0.000 0.954 30 T CB 1.415 70.327 68.868 0.075 0.000 0.934 30 T HN 0.311 nan 8.240 nan 0.000 0.440 31 V N 3.910 123.908 119.914 0.140 0.000 2.394 31 V HA 0.395 4.510 4.120 -0.009 0.000 0.282 31 V C 0.469 176.641 176.094 0.129 0.000 1.031 31 V CA -0.642 61.769 62.300 0.185 0.000 0.881 31 V CB 1.552 33.456 31.823 0.134 0.000 0.982 31 V HN 0.955 nan 8.190 nan 0.000 0.451 32 T N 6.969 121.603 114.554 0.134 0.000 2.767 32 T HA 0.578 4.923 4.350 -0.009 0.000 0.288 32 T C -0.264 174.444 174.700 0.014 0.000 0.963 32 T CA -0.204 61.933 62.100 0.061 0.000 1.019 32 T CB 0.597 69.492 68.868 0.044 0.000 0.923 32 T HN 0.328 nan 8.240 nan 0.000 0.468 33 L N 2.688 123.887 121.223 -0.040 0.000 2.325 33 L HA 0.800 5.134 4.340 -0.009 0.000 0.278 33 L C 0.585 177.330 176.870 -0.208 0.000 1.023 33 L CA -0.676 54.061 54.840 -0.171 0.000 0.811 33 L CB 1.773 43.726 42.059 -0.177 0.000 1.249 33 L HN 0.787 nan 8.230 nan 0.000 0.431 34 G N 1.837 110.411 108.800 -0.377 0.000 2.667 34 G HA2 0.669 4.624 3.960 -0.009 0.000 0.298 34 G HA3 0.669 4.624 3.960 -0.009 0.000 0.298 34 G C -1.763 172.803 174.900 -0.556 0.000 1.377 34 G CA -0.323 44.604 45.100 -0.287 0.000 0.964 34 G HN 0.251 nan 8.290 nan 0.000 0.493 35 F N 0.603 120.475 119.950 -0.129 0.000 2.467 35 F HA 0.494 5.014 4.527 -0.012 0.000 0.336 35 F C 0.550 176.319 175.800 -0.052 0.000 1.123 35 F CA -0.608 57.310 58.000 -0.137 0.000 0.964 35 F CB 2.915 41.745 39.000 -0.283 0.000 1.136 35 F HN 0.212 nan 8.300 nan 0.000 0.447 36 T N 5.066 119.710 114.554 0.149 0.000 2.753 36 T HA 0.359 4.703 4.350 -0.009 0.000 0.297 36 T C -0.745 173.989 174.700 0.057 0.000 0.981 36 T CA -0.354 61.790 62.100 0.073 0.000 0.956 36 T CB 0.527 69.411 68.868 0.027 0.000 0.936 36 T HN 0.310 nan 8.240 nan 0.000 0.463 37 L N 4.304 125.582 121.223 0.092 0.000 2.265 37 L HA 0.365 4.700 4.340 -0.009 0.000 0.288 37 L C 1.085 178.049 176.870 0.157 0.000 1.058 37 L CA 0.384 55.315 54.840 0.152 0.000 0.809 37 L CB 0.918 43.071 42.059 0.157 0.000 1.179 37 L HN 0.642 nan 8.230 nan 0.000 0.429 38 Q N 1.690 121.502 119.800 0.020 0.000 2.287 38 Q HA 0.141 4.476 4.340 -0.009 0.000 0.201 38 Q C -0.454 175.348 176.000 -0.330 0.000 0.946 38 Q CA 0.587 56.302 55.803 -0.147 0.000 0.868 38 Q CB 0.695 29.278 28.738 -0.259 0.000 0.967 38 Q HN 0.690 nan 8.270 nan 0.000 0.516 39 D N -0.988 119.296 120.400 -0.192 0.000 2.803 39 D HA 0.292 4.927 4.640 -0.009 0.000 0.218 39 D C -1.484 174.839 176.300 0.038 0.000 1.245 39 D CA -0.409 53.433 54.000 -0.264 0.000 0.821 39 D CB 1.597 42.290 40.800 -0.178 0.000 1.626 39 D HN -0.015 nan 8.370 nan 0.000 0.487 40 I N 3.882 124.543 120.570 0.152 0.000 2.291 40 I HA 0.135 4.299 4.170 -0.009 0.000 0.290 40 I C 1.389 177.584 176.117 0.130 0.000 1.050 40 I CA -0.519 60.819 61.300 0.063 0.000 1.245 40 I CB 1.500 39.429 38.000 -0.118 0.000 1.405 40 I HN 0.259 nan 8.210 nan 0.000 0.478 41 V N 5.164 125.121 119.914 0.073 0.000 2.446 41 V HA 0.021 4.135 4.120 -0.009 0.000 0.244 41 V C 0.891 177.089 176.094 0.173 0.000 1.039 41 V CA 1.259 63.625 62.300 0.111 0.000 1.045 41 V CB -0.337 31.515 31.823 0.049 0.000 0.681 41 V HN 0.653 nan 8.190 nan 0.000 0.459 42 K N -0.225 120.225 120.400 0.084 0.000 2.525 42 K HA 0.658 4.973 4.320 -0.009 0.000 0.254 42 K C -1.705 174.868 176.600 -0.045 0.000 0.934 42 K CA -0.292 56.051 56.287 0.093 0.000 0.802 42 K CB 2.309 34.844 32.500 0.058 0.000 1.295 42 K HN 0.160 nan 8.250 nan 0.000 0.433 43 A N 3.362 126.189 122.820 0.011 0.000 2.483 43 A HA 0.228 4.543 4.320 -0.009 0.000 0.308 43 A C -1.079 176.530 177.584 0.040 0.000 1.291 43 A CA -0.581 51.430 52.037 -0.043 0.000 0.774 43 A CB 0.628 19.584 19.000 -0.072 0.000 1.134 43 A HN 0.631 nan 8.150 nan 0.000 0.471 44 D N 2.755 123.154 120.400 -0.001 0.000 2.365 44 D HA 0.168 4.803 4.640 -0.009 0.000 0.237 44 D C 1.289 177.590 176.300 0.003 0.000 1.190 44 D CA 0.544 54.551 54.000 0.012 0.000 0.867 44 D CB 1.031 41.830 40.800 -0.002 0.000 1.050 44 D HN 0.451 nan 8.370 nan 0.000 0.491 45 S N 1.380 117.093 115.700 0.022 0.000 2.527 45 S HA -0.108 4.357 4.470 -0.009 0.000 0.222 45 S C 1.632 176.234 174.600 0.005 0.000 0.985 45 S CA 0.466 58.674 58.200 0.013 0.000 0.921 45 S CB -0.074 63.142 63.200 0.027 0.000 0.772 45 S HN 0.351 nan 8.310 nan 0.000 0.529 46 S N 1.300 117.003 115.700 0.006 0.000 2.528 46 S HA 0.033 4.498 4.470 -0.009 0.000 0.219 46 S C 1.494 176.092 174.600 -0.004 0.000 0.985 46 S CA 0.622 58.824 58.200 0.003 0.000 0.914 46 S CB -0.489 62.715 63.200 0.006 0.000 0.776 46 S HN 0.738 nan 8.310 nan 0.000 0.526 47 T N -2.250 112.298 114.554 -0.010 0.000 3.058 47 T HA 0.276 4.621 4.350 -0.009 0.000 0.278 47 T C 0.037 174.719 174.700 -0.030 0.000 0.974 47 T CA -0.353 61.737 62.100 -0.016 0.000 0.893 47 T CB -0.392 68.467 68.868 -0.015 0.000 1.138 47 T HN 0.172 nan 8.240 nan 0.000 0.529 48 N N 2.278 120.956 118.700 -0.036 0.000 2.705 48 N HA -0.133 4.602 4.740 -0.009 0.000 0.255 48 N C -0.886 174.562 175.510 -0.103 0.000 1.008 48 N CA 0.901 53.915 53.050 -0.059 0.000 0.742 48 N CB -1.177 37.281 38.487 -0.047 0.000 0.906 48 N HN 0.761 nan 8.380 nan 0.000 0.541 49 E N -0.496 119.637 120.200 -0.112 0.000 2.222 49 E HA 0.622 4.966 4.350 -0.009 0.000 0.267 49 E C -0.533 175.940 176.600 -0.212 0.000 0.884 49 E CA -0.808 55.494 56.400 -0.164 0.000 0.764 49 E CB 2.324 31.972 29.700 -0.086 0.000 1.169 49 E HN -0.053 nan 8.360 nan 0.000 0.413 50 V N 2.616 122.297 119.914 -0.388 0.000 2.680 50 V HA 0.265 4.380 4.120 -0.009 0.000 0.309 50 V C -1.139 174.851 176.094 -0.173 0.000 1.052 50 V CA -0.874 61.214 62.300 -0.354 0.000 0.908 50 V CB 2.198 33.722 31.823 -0.498 0.000 1.001 50 V HN 0.635 nan 8.190 nan 0.000 0.431 51 D N 4.442 124.810 120.400 -0.054 0.000 2.381 51 D HA 0.597 5.232 4.640 -0.009 0.000 0.235 51 D C -0.580 175.777 176.300 0.095 0.000 1.068 51 D CA -0.024 54.014 54.000 0.064 0.000 0.832 51 D CB 1.438 42.258 40.800 0.033 0.000 1.101 51 D HN 0.270 nan 8.370 nan 0.000 0.515 52 L N 1.348 122.697 121.223 0.210 0.000 2.334 52 L HA 0.653 4.988 4.340 -0.009 0.000 0.273 52 L C -0.408 176.555 176.870 0.154 0.000 1.013 52 L CA -1.264 53.700 54.840 0.207 0.000 0.816 52 L CB 1.921 44.167 42.059 0.311 0.000 1.278 52 L HN -0.009 nan 8.230 nan 0.000 0.431 53 V N 2.572 122.540 119.914 0.090 0.000 2.448 53 V HA 0.513 4.627 4.120 -0.009 0.000 0.295 53 V C -0.969 175.138 176.094 0.022 0.000 1.025 53 V CA -0.496 61.778 62.300 -0.044 0.000 0.859 53 V CB 1.345 33.123 31.823 -0.075 0.000 0.988 53 V HN 0.676 nan 8.190 nan 0.000 0.431 54 Y N 2.507 122.823 120.300 0.026 0.000 2.655 54 Y HA 0.717 5.258 4.550 -0.015 0.000 0.336 54 Y C -1.441 174.545 175.900 0.143 0.000 1.154 54 Y CA -1.953 56.155 58.100 0.014 0.000 1.055 54 Y CB 1.359 39.883 38.460 0.107 0.000 1.295 54 Y HN 0.479 nan 8.280 nan 0.000 0.465 55 Y N 0.967 121.386 120.300 0.198 0.000 2.328 55 Y HA 0.334 4.878 4.550 -0.011 0.000 0.337 55 Y C -0.019 175.937 175.900 0.094 0.000 1.008 55 Y CA -0.969 57.166 58.100 0.057 0.000 1.129 55 Y CB 1.705 40.158 38.460 -0.012 0.000 1.185 55 Y HN 0.630 nan 8.280 nan 0.000 0.476 56 E N 4.784 125.069 120.200 0.141 0.000 2.081 56 E HA 0.083 4.427 4.350 -0.009 0.000 0.276 56 E C -1.024 175.401 176.600 -0.292 0.000 0.950 56 E CA -0.614 55.656 56.400 -0.217 0.000 0.776 56 E CB 1.025 30.666 29.700 -0.097 0.000 1.094 56 E HN 0.650 nan 8.360 nan 0.000 0.402 57 Q N 4.566 124.166 119.800 -0.334 0.000 2.303 57 Q HA 0.200 4.535 4.340 -0.009 0.000 0.257 57 Q C -1.051 174.847 176.000 -0.169 0.000 0.941 57 Q CA -0.440 55.237 55.803 -0.211 0.000 0.931 57 Q CB 1.137 29.790 28.738 -0.141 0.000 1.215 57 Q HN 0.545 nan 8.270 nan 0.000 0.437 58 Q N 3.034 122.810 119.800 -0.039 0.000 2.342 58 Q HA 0.572 4.907 4.340 -0.009 0.000 0.267 58 Q C -1.021 175.123 176.000 0.240 0.000 1.038 58 Q CA -0.823 55.076 55.803 0.160 0.000 0.832 58 Q CB 2.448 31.398 28.738 0.353 0.000 1.323 58 Q HN 0.430 nan 8.270 nan 0.000 0.448 59 R N 1.892 122.573 120.500 0.303 0.000 2.651 59 R HA 0.535 4.870 4.340 -0.009 0.000 0.278 59 R C -1.916 174.631 176.300 0.412 0.000 1.010 59 R CA -0.419 55.778 56.100 0.162 0.000 0.896 59 R CB 1.891 32.207 30.300 0.027 0.000 1.211 59 R HN 0.836 nan 8.270 nan 0.000 0.456 60 W N 1.436 122.763 121.300 0.046 0.000 3.005 60 W HA 0.543 5.200 4.660 -0.005 0.000 0.343 60 W C -1.779 174.761 176.519 0.036 0.000 1.243 60 W CA -0.948 56.433 57.345 0.059 0.000 1.186 60 W CB 0.977 30.515 29.460 0.130 0.000 1.453 60 W HN 0.354 nan 8.180 nan 0.000 0.575 61 K N 2.024 122.545 120.400 0.202 0.000 2.471 61 K HA 0.633 4.947 4.320 -0.009 0.000 0.252 61 K C -1.798 174.896 176.600 0.156 0.000 0.938 61 K CA -0.603 55.717 56.287 0.054 0.000 0.796 61 K CB 1.393 33.895 32.500 0.004 0.000 1.161 61 K HN 0.706 nan 8.250 nan 0.000 0.425 62 L N 3.970 125.277 121.223 0.141 0.000 2.341 62 L HA 0.344 4.679 4.340 -0.009 0.000 0.278 62 L C 0.972 177.909 176.870 0.111 0.000 1.005 62 L CA -1.037 53.921 54.840 0.197 0.000 0.818 62 L CB 1.600 43.858 42.059 0.330 0.000 1.259 62 L HN 0.688 nan 8.230 nan 0.000 0.418 63 N N 0.855 119.600 118.700 0.075 0.000 2.149 63 N HA -0.161 4.573 4.740 -0.009 0.000 0.188 63 N C 1.715 177.274 175.510 0.082 0.000 1.019 63 N CA 1.712 54.790 53.050 0.046 0.000 0.857 63 N CB -0.004 38.489 38.487 0.010 0.000 0.997 63 N HN 0.734 nan 8.380 nan 0.000 0.426 64 S N -0.365 115.405 115.700 0.118 0.000 2.595 64 S HA 0.053 4.517 4.470 -0.009 0.000 0.235 64 S C 1.480 176.196 174.600 0.192 0.000 0.974 64 S CA 0.361 58.650 58.200 0.149 0.000 0.942 64 S CB -0.216 63.091 63.200 0.179 0.000 0.766 64 S HN 0.261 nan 8.310 nan 0.000 0.536 65 L N 0.012 121.352 121.223 0.196 0.000 2.766 65 L HA 0.411 4.746 4.340 -0.009 0.000 0.242 65 L C 0.539 177.586 176.870 0.295 0.000 1.136 65 L CA -0.183 54.813 54.840 0.260 0.000 0.933 65 L CB -0.033 42.156 42.059 0.217 0.000 1.241 65 L HN 0.282 nan 8.230 nan 0.000 0.522 66 M N 0.656 120.358 119.600 0.171 0.000 2.243 66 M HA 0.138 4.613 4.480 -0.009 0.000 0.341 66 M C -0.636 175.829 176.300 0.275 0.000 1.130 66 M CA 0.551 55.901 55.300 0.084 0.000 1.162 66 M CB 0.572 33.194 32.600 0.036 0.000 1.497 66 M HN 0.163 nan 8.290 nan 0.000 0.456 67 W N 1.520 122.867 121.300 0.079 0.000 3.074 67 W HA 0.505 5.159 4.660 -0.010 0.000 0.332 67 W C -1.946 174.668 176.519 0.158 0.000 1.253 67 W CA -1.065 56.327 57.345 0.079 0.000 1.180 67 W CB 0.488 29.884 29.460 -0.106 0.000 1.445 67 W HN 0.413 nan 8.180 nan 0.000 0.573 68 D N 2.167 122.823 120.400 0.428 0.000 2.359 68 D HA 0.389 5.024 4.640 -0.009 0.000 0.230 68 D C -1.541 175.031 176.300 0.453 0.000 1.118 68 D CA -2.555 51.614 54.000 0.282 0.000 0.844 68 D CB 2.049 42.980 40.800 0.218 0.000 1.059 68 D HN 0.050 nan 8.370 nan 0.000 0.493 69 P HA -0.127 nan 4.420 nan 0.000 0.218 69 P C 0.820 178.259 177.300 0.232 0.000 1.146 69 P CA 0.767 64.053 63.100 0.310 0.000 0.813 69 P CB 0.302 31.995 31.700 -0.012 0.000 0.778 70 N N -0.424 118.362 118.700 0.143 0.000 2.223 70 N HA -0.135 4.600 4.740 -0.009 0.000 0.185 70 N C 1.427 176.977 175.510 0.065 0.000 1.016 70 N CA 1.090 54.190 53.050 0.084 0.000 0.863 70 N CB -0.459 38.060 38.487 0.053 0.000 0.983 70 N HN 0.355 nan 8.380 nan 0.000 0.429 71 E N -1.156 119.105 120.200 0.102 0.000 2.435 71 E HA -0.012 4.333 4.350 -0.009 0.000 0.195 71 E C -0.140 176.240 176.600 -0.366 0.000 1.029 71 E CA 0.382 56.716 56.400 -0.110 0.000 0.865 71 E CB 0.166 29.798 29.700 -0.114 0.000 0.833 71 E HN 0.428 nan 8.360 nan 0.000 0.510 72 Y N -0.159 120.178 120.300 0.061 0.000 2.617 72 Y HA 0.310 4.855 4.550 -0.008 0.000 0.328 72 Y C 0.827 176.707 175.900 -0.033 0.000 0.946 72 Y CA -0.459 57.629 58.100 -0.020 0.000 1.241 72 Y CB 1.137 39.527 38.460 -0.116 0.000 1.226 72 Y HN -0.014 nan 8.280 nan 0.000 0.582 73 G N 1.516 110.330 108.800 0.024 0.000 2.356 73 G HA2 -0.408 3.547 3.960 -0.009 0.000 0.296 73 G HA3 -0.408 3.547 3.960 -0.009 0.000 0.296 73 G C 0.427 175.337 174.900 0.016 0.000 1.022 73 G CA 0.682 45.763 45.100 -0.032 0.000 0.961 73 G HN 0.697 nan 8.290 nan 0.000 0.510 74 N N -2.370 116.372 118.700 0.070 0.000 2.713 74 N HA -0.204 4.531 4.740 -0.009 0.000 0.251 74 N C 0.695 176.271 175.510 0.110 0.000 1.117 74 N CA 1.526 54.620 53.050 0.073 0.000 0.770 74 N CB -1.402 37.103 38.487 0.031 0.000 1.137 74 N HN 0.821 nan 8.380 nan 0.000 0.566 75 I N 0.719 121.391 120.570 0.171 0.000 2.618 75 I HA -0.038 4.127 4.170 -0.009 0.000 0.284 75 I C 1.774 178.152 176.117 0.435 0.000 1.146 75 I CA 0.879 62.314 61.300 0.226 0.000 1.425 75 I CB 0.702 38.785 38.000 0.137 0.000 1.383 75 I HN 0.271 nan 8.210 nan 0.000 0.562 76 T N -0.022 114.749 114.554 0.362 0.000 2.971 76 T HA 0.177 4.522 4.350 -0.009 0.000 0.252 76 T C -0.091 174.908 174.700 0.498 0.000 1.022 76 T CA -0.220 62.075 62.100 0.324 0.000 0.980 76 T CB 0.152 69.087 68.868 0.111 0.000 1.044 76 T HN 0.700 nan 8.240 nan 0.000 0.501 77 D N 0.813 121.537 120.400 0.540 0.000 2.685 77 D HA 0.405 5.040 4.640 -0.009 0.000 0.236 77 D C -1.086 175.446 176.300 0.387 0.000 1.233 77 D CA -0.866 53.391 54.000 0.428 0.000 0.760 77 D CB 0.857 41.755 40.800 0.164 0.000 1.410 77 D HN 0.352 nan 8.370 nan 0.000 0.439 78 F N -1.438 118.614 119.950 0.170 0.000 2.613 78 F HA 0.822 5.344 4.527 -0.009 0.000 0.310 78 F C -0.851 174.967 175.800 0.030 0.000 1.085 78 F CA -1.167 56.862 58.000 0.048 0.000 0.945 78 F CB 1.417 40.391 39.000 -0.044 0.000 1.298 78 F HN 0.064 nan 8.300 nan 0.000 0.455 79 R N 1.063 121.653 120.500 0.150 0.000 2.368 79 R HA 0.720 5.054 4.340 -0.009 0.000 0.302 79 R C -0.635 175.766 176.300 0.169 0.000 1.002 79 R CA -0.470 55.663 56.100 0.055 0.000 0.929 79 R CB 1.618 31.947 30.300 0.048 0.000 1.073 79 R HN 0.904 nan 8.270 nan 0.000 0.464 80 T N 0.165 114.770 114.554 0.085 0.000 2.883 80 T HA 0.314 4.658 4.350 -0.009 0.000 0.301 80 T C -0.843 173.882 174.700 0.042 0.000 1.158 80 T CA -0.589 61.589 62.100 0.130 0.000 1.007 80 T CB 1.237 70.266 68.868 0.268 0.000 1.186 80 T HN 0.514 nan 8.240 nan 0.000 0.499 81 S N 1.792 117.516 115.700 0.040 0.000 2.549 81 S HA 0.351 4.816 4.470 -0.009 0.000 0.286 81 S C 1.654 176.227 174.600 -0.045 0.000 1.314 81 S CA 0.203 58.405 58.200 0.003 0.000 1.062 81 S CB 0.325 63.533 63.200 0.013 0.000 0.865 81 S HN 0.892 nan 8.310 nan 0.000 0.498 82 A N 4.576 127.321 122.820 -0.125 0.000 2.070 82 A HA 0.138 4.453 4.320 -0.009 0.000 0.220 82 A C 2.225 179.700 177.584 -0.182 0.000 1.159 82 A CA 1.567 53.434 52.037 -0.284 0.000 0.656 82 A CB -1.070 17.572 19.000 -0.596 0.000 0.800 82 A HN 1.283 nan 8.150 nan 0.000 0.453 83 A N -0.470 122.296 122.820 -0.091 0.000 2.167 83 A HA 0.000 4.315 4.320 -0.009 0.000 0.214 83 A C 1.279 178.863 177.584 -0.001 0.000 1.151 83 A CA 1.263 53.271 52.037 -0.048 0.000 0.735 83 A CB -0.243 18.745 19.000 -0.021 0.000 0.802 83 A HN 0.396 nan 8.150 nan 0.000 0.467 84 D N -0.204 120.209 120.400 0.022 0.000 2.349 84 D HA 0.158 4.793 4.640 -0.009 0.000 0.215 84 D C 0.670 177.028 176.300 0.097 0.000 1.016 84 D CA 0.590 54.642 54.000 0.086 0.000 0.870 84 D CB 0.097 40.967 40.800 0.117 0.000 0.917 84 D HN 0.724 nan 8.370 nan 0.000 0.524 85 I N -4.764 115.840 120.570 0.056 0.000 2.969 85 I HA 0.463 4.628 4.170 -0.009 0.000 0.307 85 I C -0.793 175.372 176.117 0.081 0.000 1.149 85 I CA -1.555 59.804 61.300 0.099 0.000 1.008 85 I CB 1.788 39.867 38.000 0.132 0.000 1.232 85 I HN -0.248 nan 8.210 nan 0.000 0.435 86 W N 4.146 125.395 121.300 -0.085 0.000 2.193 86 W HA 0.493 5.149 4.660 -0.005 0.000 0.338 86 W C -0.304 176.143 176.519 -0.120 0.000 1.310 86 W CA 0.927 58.174 57.345 -0.164 0.000 1.243 86 W CB 0.852 30.082 29.460 -0.384 0.000 1.165 86 W HN 0.784 nan 8.180 nan 0.000 0.566 87 T N 4.624 118.537 114.554 -1.068 0.000 2.903 87 T HA 0.560 4.905 4.350 -0.009 0.000 0.299 87 T C -2.663 170.850 174.700 -1.978 0.000 1.093 87 T CA -2.123 59.261 62.100 -1.192 0.000 1.002 87 T CB 1.717 70.245 68.868 -0.567 0.000 1.127 87 T HN 0.316 nan 8.240 nan 0.000 0.488 88 P HA 0.255 nan 4.420 nan 0.000 0.277 88 P C -0.438 176.597 177.300 -0.441 0.000 1.240 88 P CA -0.240 62.250 63.100 -1.017 0.000 0.798 88 P CB 0.589 31.951 31.700 -0.562 0.000 0.979 89 D N 1.909 122.228 120.400 -0.135 0.000 3.134 89 D HA 0.063 4.698 4.640 -0.009 0.000 0.248 89 D C 0.143 176.533 176.300 0.150 0.000 1.273 89 D CA -0.304 53.711 54.000 0.024 0.000 0.904 89 D CB -0.577 40.304 40.800 0.135 0.000 1.089 89 D HN 0.086 nan 8.370 nan 0.000 0.478 90 I N 1.613 122.250 120.570 0.112 0.000 2.505 90 I HA 0.096 4.260 4.170 -0.009 0.000 0.287 90 I C 0.515 176.785 176.117 0.256 0.000 1.104 90 I CA 0.214 61.633 61.300 0.197 0.000 1.387 90 I CB -0.000 38.087 38.000 0.144 0.000 1.404 90 I HN -0.007 nan 8.210 nan 0.000 0.528 91 T N 4.685 119.434 114.554 0.326 0.000 2.908 91 T HA 0.663 5.007 4.350 -0.009 0.000 0.290 91 T C 0.107 174.897 174.700 0.151 0.000 1.034 91 T CA -0.705 61.566 62.100 0.284 0.000 1.010 91 T CB 2.107 71.155 68.868 0.301 0.000 1.068 91 T HN 0.656 nan 8.240 nan 0.000 0.481 92 A N 1.110 123.891 122.820 -0.065 0.000 2.409 92 A HA 0.446 4.761 4.320 -0.009 0.000 0.262 92 A C 0.258 177.843 177.584 0.002 0.000 1.113 92 A CA -0.278 51.439 52.037 -0.535 0.000 0.790 92 A CB -0.162 18.462 19.000 -0.626 0.000 1.046 92 A HN 0.884 nan 8.150 nan 0.000 0.496 93 Y N 1.549 121.771 120.300 -0.131 0.000 2.457 93 Y HA -0.010 4.531 4.550 -0.016 0.000 0.292 93 Y C 1.840 177.775 175.900 0.059 0.000 1.125 93 Y CA 0.963 59.108 58.100 0.075 0.000 1.254 93 Y CB -0.167 38.316 38.460 0.039 0.000 1.012 93 Y HN 0.704 nan 8.280 nan 0.000 0.555 94 S N -1.127 114.654 115.700 0.136 0.000 2.751 94 S HA 0.252 4.717 4.470 -0.009 0.000 0.247 94 S C 0.228 174.911 174.600 0.138 0.000 1.103 94 S CA -0.555 57.725 58.200 0.133 0.000 1.090 94 S CB -0.442 62.842 63.200 0.141 0.000 0.928 94 S HN 0.159 nan 8.310 nan 0.000 0.502 95 S N 1.266 117.026 115.700 0.099 0.000 2.593 95 S HA 0.404 4.868 4.470 -0.009 0.000 0.269 95 S C 0.983 175.635 174.600 0.087 0.000 1.334 95 S CA 0.250 58.519 58.200 0.114 0.000 1.015 95 S CB 0.870 64.111 63.200 0.068 0.000 0.912 95 S HN 0.582 nan 8.310 nan 0.000 0.541 96 T N -1.827 112.774 114.554 0.079 0.000 3.003 96 T HA 0.395 4.739 4.350 -0.009 0.000 0.261 96 T C 0.357 175.075 174.700 0.029 0.000 1.003 96 T CA -0.521 61.604 62.100 0.043 0.000 0.917 96 T CB -0.012 68.871 68.868 0.026 0.000 1.084 96 T HN 0.518 nan 8.240 nan 0.000 0.522 97 R N 1.346 121.867 120.500 0.036 0.000 2.740 97 R HA 0.531 4.866 4.340 -0.009 0.000 0.273 97 R C -3.287 173.024 176.300 0.018 0.000 0.998 97 R CA -2.145 53.968 56.100 0.022 0.000 0.900 97 R CB 0.791 31.106 30.300 0.026 0.000 1.223 97 R HN 0.049 nan 8.270 nan 0.000 0.466 98 P HA 0.041 nan 4.420 nan 0.000 0.265 98 P C -0.043 177.265 177.300 0.013 0.000 1.193 98 P CA -0.247 62.849 63.100 -0.007 0.000 0.765 98 P CB 0.444 32.134 31.700 -0.018 0.000 0.823 99 V N 4.074 124.003 119.914 0.024 0.000 2.788 99 V HA -0.083 4.032 4.120 -0.009 0.000 0.307 99 V C 0.750 176.854 176.094 0.016 0.000 1.069 99 V CA 0.625 62.951 62.300 0.043 0.000 1.173 99 V CB -0.032 31.837 31.823 0.077 0.000 0.925 99 V HN 0.520 nan 8.190 nan 0.000 0.492 100 Q N 2.783 122.584 119.800 0.001 0.000 2.307 100 Q HA 0.484 4.819 4.340 -0.009 0.000 0.262 100 Q C -1.022 174.957 176.000 -0.034 0.000 0.961 100 Q CA -0.655 55.139 55.803 -0.014 0.000 0.882 100 Q CB 2.212 30.940 28.738 -0.016 0.000 1.264 100 Q HN 0.578 nan 8.270 nan 0.000 0.446 101 V N 4.783 124.682 119.914 -0.024 0.000 2.461 101 V HA 0.103 4.218 4.120 -0.009 0.000 0.275 101 V C 0.812 176.884 176.094 -0.036 0.000 1.047 101 V CA 0.112 62.393 62.300 -0.032 0.000 0.955 101 V CB 0.920 32.741 31.823 -0.002 0.000 0.988 101 V HN 0.794 nan 8.190 nan 0.000 0.471 102 L N 3.559 124.749 121.223 -0.054 0.000 2.556 102 L HA 0.193 4.528 4.340 -0.009 0.000 0.226 102 L C 1.058 177.902 176.870 -0.044 0.000 1.089 102 L CA 0.287 55.100 54.840 -0.045 0.000 0.864 102 L CB 0.326 42.358 42.059 -0.044 0.000 1.067 102 L HN 0.773 nan 8.230 nan 0.000 0.477 103 S N -1.363 114.302 115.700 -0.057 0.000 2.689 103 S HA 0.685 5.150 4.470 -0.009 0.000 0.306 103 S C -2.649 171.936 174.600 -0.026 0.000 1.104 103 S CA -1.425 56.736 58.200 -0.065 0.000 0.973 103 S CB 1.329 64.451 63.200 -0.131 0.000 1.121 103 S HN -0.219 nan 8.310 nan 0.000 0.523 104 P HA 0.205 nan 4.420 nan 0.000 0.269 104 P C -0.817 176.533 177.300 0.084 0.000 1.215 104 P CA -0.228 62.885 63.100 0.023 0.000 0.780 104 P CB 0.220 31.928 31.700 0.013 0.000 0.898 105 Q N 2.068 121.938 119.800 0.116 0.000 2.810 105 Q HA 0.349 4.684 4.340 -0.009 0.000 0.236 105 Q C -0.326 175.753 176.000 0.131 0.000 1.278 105 Q CA 0.245 56.179 55.803 0.219 0.000 1.065 105 Q CB -0.151 28.663 28.738 0.126 0.000 1.364 105 Q HN 0.468 nan 8.270 nan 0.000 0.570 106 I N 0.459 121.142 120.570 0.189 0.000 2.533 106 I HA 0.621 4.785 4.170 -0.009 0.000 0.290 106 I C -0.373 175.816 176.117 0.121 0.000 1.056 106 I CA -1.042 60.306 61.300 0.081 0.000 1.057 106 I CB 2.079 40.110 38.000 0.051 0.000 1.240 106 I HN 0.233 nan 8.210 nan 0.000 0.423 107 A N 5.602 128.419 122.820 -0.005 0.000 2.322 107 A HA 0.885 5.200 4.320 -0.009 0.000 0.327 107 A C -0.870 176.651 177.584 -0.104 0.000 1.134 107 A CA -0.575 51.446 52.037 -0.026 0.000 0.831 107 A CB 1.665 20.572 19.000 -0.154 0.000 1.288 107 A HN 0.423 nan 8.150 nan 0.000 0.472 108 V N 1.401 121.224 119.914 -0.152 0.000 2.409 108 V HA 0.434 4.549 4.120 -0.009 0.000 0.291 108 V C -0.477 175.422 176.094 -0.325 0.000 1.020 108 V CA -0.457 61.717 62.300 -0.211 0.000 0.848 108 V CB 1.332 33.076 31.823 -0.131 0.000 0.990 108 V HN 0.627 nan 8.190 nan 0.000 0.430 109 V N 4.089 123.696 119.914 -0.511 0.000 2.435 109 V HA 0.568 4.682 4.120 -0.009 0.000 0.290 109 V C 0.337 176.284 176.094 -0.246 0.000 1.030 109 V CA -0.256 61.743 62.300 -0.502 0.000 0.881 109 V CB 1.932 33.270 31.823 -0.808 0.000 0.983 109 V HN 0.935 nan 8.190 nan 0.000 0.445 110 T N 2.044 116.481 114.554 -0.195 0.000 2.940 110 T HA 0.324 4.669 4.350 -0.009 0.000 0.288 110 T C 1.078 175.431 174.700 -0.579 0.000 1.033 110 T CA -0.129 61.842 62.100 -0.217 0.000 1.033 110 T CB 1.278 69.997 68.868 -0.248 0.000 1.079 110 T HN 0.975 nan 8.240 nan 0.000 0.496 111 H N 0.669 119.157 119.070 -0.970 0.000 2.457 111 H HA -0.091 4.460 4.556 -0.009 0.000 0.297 111 H C 1.429 176.227 175.328 -0.883 0.000 1.092 111 H CA 1.805 56.789 56.048 -1.773 0.000 1.309 111 H CB -0.179 28.688 29.762 -1.492 0.000 1.382 111 H HN 0.560 nan 8.280 nan 0.000 0.535 112 D N -0.031 119.771 120.400 -0.996 0.000 2.378 112 D HA 0.026 4.660 4.640 -0.009 0.000 0.227 112 D C 1.705 177.809 176.300 -0.327 0.000 1.012 112 D CA 0.713 54.367 54.000 -0.576 0.000 0.905 112 D CB -0.485 39.994 40.800 -0.534 0.000 0.895 112 D HN 0.707 nan 8.370 nan 0.000 0.532 113 G N 0.069 108.682 108.800 -0.312 0.000 2.175 113 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.244 113 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.244 113 G C 0.257 175.064 174.900 -0.156 0.000 0.982 113 G CA 0.272 45.292 45.100 -0.133 0.000 0.641 113 G HN 0.753 nan 8.290 nan 0.000 0.527 114 S N -0.425 115.130 115.700 -0.241 0.000 2.545 114 S HA 0.726 5.191 4.470 -0.009 0.000 0.275 114 S C 0.075 174.441 174.600 -0.390 0.000 1.299 114 S CA -0.403 57.627 58.200 -0.284 0.000 1.048 114 S CB 2.745 65.799 63.200 -0.244 0.000 0.938 114 S HN 0.968 nan 8.310 nan 0.000 0.496 115 V N 4.086 123.615 119.914 -0.643 0.000 2.581 115 V HA 0.514 4.628 4.120 -0.009 0.000 0.303 115 V C -0.158 175.482 176.094 -0.756 0.000 1.041 115 V CA -0.693 61.126 62.300 -0.801 0.000 0.907 115 V CB 1.660 32.715 31.823 -1.280 0.000 0.994 115 V HN 0.996 nan 8.190 nan 0.000 0.442 116 M N 4.939 124.266 119.600 -0.455 0.000 2.197 116 M HA 0.556 5.030 4.480 -0.009 0.000 0.301 116 M C -2.009 174.257 176.300 -0.057 0.000 0.987 116 M CA -0.519 54.630 55.300 -0.252 0.000 0.921 116 M CB 1.709 34.210 32.600 -0.165 0.000 1.569 116 M HN 0.668 nan 8.290 nan 0.000 0.431 117 F N 6.730 126.591 119.950 -0.147 0.000 2.539 117 F HA 0.596 5.115 4.527 -0.012 0.000 0.328 117 F C -1.508 174.281 175.800 -0.019 0.000 1.148 117 F CA -1.133 56.848 58.000 -0.032 0.000 0.940 117 F CB 1.007 40.090 39.000 0.139 0.000 1.194 117 F HN 0.453 nan 8.300 nan 0.000 0.438 118 I N 8.408 128.790 120.570 -0.313 0.000 2.833 118 I HA 0.252 4.416 4.170 -0.009 0.000 0.286 118 I C -2.480 173.350 176.117 -0.479 0.000 1.287 118 I CA -1.594 59.480 61.300 -0.377 0.000 1.046 118 I CB 0.817 38.684 38.000 -0.222 0.000 1.612 118 I HN 0.312 nan 8.210 nan 0.000 0.585 119 P HA 0.277 nan 4.420 nan 0.000 0.279 119 P C -0.311 176.834 177.300 -0.259 0.000 1.239 119 P CA -0.160 62.667 63.100 -0.455 0.000 0.789 119 P CB 1.526 32.918 31.700 -0.513 0.000 0.933 120 A N 3.634 126.333 122.820 -0.201 0.000 2.331 120 A HA 0.439 4.754 4.320 -0.009 0.000 0.283 120 A C -0.032 177.465 177.584 -0.145 0.000 1.142 120 A CA -0.278 51.721 52.037 -0.063 0.000 0.812 120 A CB 0.276 19.277 19.000 0.002 0.000 1.074 120 A HN 0.587 nan 8.150 nan 0.000 0.497 121 Q N 0.889 120.506 119.800 -0.304 0.000 2.389 121 Q HA 0.471 4.805 4.340 -0.009 0.000 0.277 121 Q C -0.930 174.816 176.000 -0.424 0.000 1.082 121 Q CA -0.806 54.771 55.803 -0.378 0.000 0.810 121 Q CB 2.854 31.329 28.738 -0.438 0.000 1.374 121 Q HN 0.758 nan 8.270 nan 0.000 0.422 122 R N 1.877 122.255 120.500 -0.204 0.000 2.295 122 R HA 0.504 4.838 4.340 -0.009 0.000 0.324 122 R C -1.598 174.697 176.300 -0.007 0.000 0.968 122 R CA -0.601 55.436 56.100 -0.105 0.000 0.837 122 R CB 0.820 31.093 30.300 -0.046 0.000 1.133 122 R HN 0.562 nan 8.270 nan 0.000 0.450 123 L N 2.807 124.095 121.223 0.109 0.000 2.333 123 L HA 0.433 4.768 4.340 -0.009 0.000 0.280 123 L C -1.084 175.945 176.870 0.265 0.000 1.004 123 L CA 0.018 54.993 54.840 0.224 0.000 0.820 123 L CB 2.274 44.569 42.059 0.393 0.000 1.247 123 L HN 0.474 nan 8.230 nan 0.000 0.416 124 S N 5.508 121.333 115.700 0.207 0.000 2.438 124 S HA 0.719 5.183 4.470 -0.009 0.000 0.293 124 S C -0.752 174.007 174.600 0.265 0.000 1.141 124 S CA -0.348 57.966 58.200 0.191 0.000 1.080 124 S CB 0.210 63.459 63.200 0.081 0.000 0.978 124 S HN 0.510 nan 8.310 nan 0.000 0.479 125 F N 0.248 120.200 119.950 0.003 0.000 2.629 125 F HA 0.690 5.203 4.527 -0.022 0.000 0.316 125 F C -0.740 175.057 175.800 -0.006 0.000 1.081 125 F CA -1.697 56.298 58.000 -0.010 0.000 0.954 125 F CB 1.010 39.990 39.000 -0.033 0.000 1.337 125 F HN 0.235 nan 8.300 nan 0.000 0.474 126 M N 3.165 122.743 119.600 -0.038 0.000 2.251 126 M HA 0.363 4.838 4.480 -0.009 0.000 0.346 126 M C -0.732 175.427 176.300 -0.235 0.000 1.499 126 M CA 0.017 55.249 55.300 -0.114 0.000 1.128 126 M CB 0.460 33.067 32.600 0.013 0.000 1.809 126 M HN 0.737 nan 8.290 nan 0.000 0.464 127 c N 3.605 122.024 118.600 -0.302 0.000 2.989 127 c HA 0.353 4.917 4.570 -0.009 0.000 0.397 127 c C -1.459 172.551 174.090 -0.133 0.000 1.022 127 c CA -1.005 55.174 56.329 -0.250 0.000 1.232 127 c CB 1.397 43.593 42.510 -0.523 0.000 1.638 127 c HN 0.886 nan 8.230 nan 0.000 0.534 128 D N 6.481 126.847 120.400 -0.057 0.000 2.347 128 D HA 0.442 5.076 4.640 -0.009 0.000 0.235 128 D C -1.466 174.816 176.300 -0.030 0.000 1.149 128 D CA -1.770 52.208 54.000 -0.038 0.000 0.850 128 D CB 1.617 42.400 40.800 -0.028 0.000 1.061 128 D HN 0.557 nan 8.370 nan 0.000 0.487 129 P HA 0.090 nan 4.420 nan 0.000 0.253 129 P C -0.205 177.050 177.300 -0.074 0.000 1.459 129 P CA -0.300 62.779 63.100 -0.035 0.000 0.908 129 P CB -0.142 31.585 31.700 0.044 0.000 1.470 130 T N 0.848 115.365 114.554 -0.062 0.000 2.867 130 T HA 0.327 4.671 4.350 -0.009 0.000 0.297 130 T C 1.460 176.110 174.700 -0.084 0.000 0.989 130 T CA 1.537 63.605 62.100 -0.054 0.000 1.159 130 T CB -0.080 68.765 68.868 -0.039 0.000 0.928 130 T HN 0.390 nan 8.240 nan 0.000 0.538 131 G N 2.314 111.073 108.800 -0.068 0.000 2.175 131 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.244 131 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.244 131 G C 1.055 175.890 174.900 -0.107 0.000 0.982 131 G CA 0.174 45.227 45.100 -0.077 0.000 0.641 131 G HN 0.685 nan 8.290 nan 0.000 0.527 132 V N 1.782 121.619 119.914 -0.128 0.000 2.759 132 V HA -0.038 4.076 4.120 -0.009 0.000 0.256 132 V C 2.304 178.393 176.094 -0.008 0.000 1.080 132 V CA 2.741 64.962 62.300 -0.131 0.000 1.101 132 V CB -0.187 31.581 31.823 -0.093 0.000 0.698 132 V HN 0.669 nan 8.190 nan 0.000 0.477 133 D N -0.207 120.193 120.400 0.000 0.000 2.349 133 D HA -0.003 4.632 4.640 -0.009 0.000 0.224 133 D C 1.100 177.395 176.300 -0.008 0.000 1.029 133 D CA 0.784 54.789 54.000 0.009 0.000 0.879 133 D CB 0.092 40.899 40.800 0.012 0.000 0.906 133 D HN 0.607 nan 8.370 nan 0.000 0.528 134 S N -0.607 115.078 115.700 -0.024 0.000 2.786 134 S HA 0.262 4.727 4.470 -0.009 0.000 0.307 134 S C 1.003 175.588 174.600 -0.026 0.000 1.121 134 S CA -0.678 57.507 58.200 -0.025 0.000 0.975 134 S CB 2.611 65.791 63.200 -0.032 0.000 1.220 134 S HN -0.015 nan 8.310 nan 0.000 0.550 135 E N 0.255 120.441 120.200 -0.024 0.000 2.112 135 E HA -0.102 4.243 4.350 -0.009 0.000 0.190 135 E C 1.581 178.165 176.600 -0.027 0.000 0.979 135 E CA 1.079 57.466 56.400 -0.020 0.000 0.814 135 E CB -0.129 29.561 29.700 -0.015 0.000 0.762 135 E HN 0.748 nan 8.360 nan 0.000 0.460 136 E N 0.400 120.579 120.200 -0.035 0.000 2.427 136 E HA 0.056 4.401 4.350 -0.009 0.000 0.196 136 E C 1.173 177.733 176.600 -0.066 0.000 1.028 136 E CA 0.751 57.126 56.400 -0.041 0.000 0.864 136 E CB -0.157 29.521 29.700 -0.037 0.000 0.813 136 E HN 0.284 nan 8.360 nan 0.000 0.514 137 G N 1.223 109.971 108.800 -0.087 0.000 2.698 137 G HA2 -0.049 3.905 3.960 -0.009 0.000 0.233 137 G HA3 -0.049 3.905 3.960 -0.009 0.000 0.233 137 G C -0.289 174.473 174.900 -0.230 0.000 1.352 137 G CA 0.040 45.045 45.100 -0.160 0.000 0.879 137 G HN 0.748 nan 8.290 nan 0.000 0.567 138 A N -1.287 121.269 122.820 -0.440 0.000 2.354 138 A HA 0.948 5.263 4.320 -0.009 0.000 0.321 138 A C 0.123 177.489 177.584 -0.364 0.000 1.125 138 A CA 0.584 52.360 52.037 -0.435 0.000 0.799 138 A CB 1.769 20.417 19.000 -0.587 0.000 1.293 138 A HN 1.625 nan 8.150 nan 0.000 0.452 139 T N 0.548 115.019 114.554 -0.138 0.000 2.824 139 T HA 0.563 4.907 4.350 -0.009 0.000 0.282 139 T C -0.798 173.963 174.700 0.102 0.000 0.993 139 T CA -0.213 61.896 62.100 0.014 0.000 0.967 139 T CB 0.733 69.606 68.868 0.009 0.000 0.960 139 T HN 0.734 nan 8.240 nan 0.000 0.441 140 c N 2.185 120.919 118.600 0.223 0.000 2.889 140 c HA 1.001 5.565 4.570 -0.009 0.000 0.307 140 c C -0.071 174.158 174.090 0.230 0.000 1.251 140 c CA -0.670 55.806 56.329 0.245 0.000 1.593 140 c CB 1.292 43.996 42.510 0.323 0.000 2.104 140 c HN 1.088 nan 8.230 nan 0.000 0.476 141 A N 0.843 123.805 122.820 0.236 0.000 2.475 141 A HA 0.895 5.210 4.320 -0.009 0.000 0.301 141 A C -1.464 176.192 177.584 0.119 0.000 1.059 141 A CA -0.482 51.630 52.037 0.126 0.000 0.710 141 A CB 1.628 20.670 19.000 0.071 0.000 1.288 141 A HN 1.400 nan 8.150 nan 0.000 0.408 142 V N 1.869 121.727 119.914 -0.093 0.000 2.808 142 V HA 0.555 4.670 4.120 -0.009 0.000 0.308 142 V C -1.141 174.790 176.094 -0.272 0.000 1.099 142 V CA -0.748 61.403 62.300 -0.248 0.000 0.920 142 V CB 2.045 33.450 31.823 -0.696 0.000 1.014 142 V HN 0.907 nan 8.190 nan 0.000 0.425 143 K N 5.488 125.721 120.400 -0.278 0.000 2.156 143 K HA 0.583 4.898 4.320 -0.009 0.000 0.271 143 K C -1.502 174.702 176.600 -0.660 0.000 0.995 143 K CA -0.167 55.945 56.287 -0.292 0.000 0.890 143 K CB 1.674 34.081 32.500 -0.156 0.000 1.073 143 K HN 0.557 nan 8.250 nan 0.000 0.454 144 F N 0.297 120.004 119.950 -0.406 0.000 2.495 144 F HA 0.588 5.119 4.527 0.007 0.000 0.327 144 F C 0.731 176.297 175.800 -0.391 0.000 1.103 144 F CA -0.309 57.477 58.000 -0.356 0.000 0.949 144 F CB 2.440 41.424 39.000 -0.026 0.000 1.142 144 F HN 0.656 nan 8.300 nan 0.000 0.457 145 G N 0.434 109.118 108.800 -0.193 0.000 2.495 145 G HA2 0.373 4.327 3.960 -0.009 0.000 0.294 145 G HA3 0.373 4.327 3.960 -0.009 0.000 0.294 145 G C -1.564 173.549 174.900 0.356 0.000 1.397 145 G CA -0.887 44.273 45.100 0.099 0.000 0.790 145 G HN 0.607 nan 8.290 nan 0.000 0.486 146 S N -0.722 115.198 115.700 0.367 0.000 2.568 146 S HA 0.122 4.587 4.470 -0.009 0.000 0.282 146 S C 0.923 175.797 174.600 0.458 0.000 1.338 146 S CA 0.011 58.450 58.200 0.399 0.000 1.045 146 S CB 0.343 63.780 63.200 0.394 0.000 0.873 146 S HN 0.581 nan 8.310 nan 0.000 0.516 147 W N 3.760 125.187 121.300 0.211 0.000 2.523 147 W HA 0.050 4.710 4.660 -0.001 0.000 0.278 147 W C 1.170 177.701 176.519 0.020 0.000 1.236 147 W CA 1.271 58.677 57.345 0.103 0.000 1.306 147 W CB 0.127 29.622 29.460 0.057 0.000 1.101 147 W HN 0.707 nan 8.180 nan 0.000 0.577 148 V N -3.571 116.394 119.914 0.086 0.000 3.451 148 V HA 0.273 4.388 4.120 -0.009 0.000 0.288 148 V C -0.646 175.378 176.094 -0.117 0.000 1.502 148 V CA -0.219 62.022 62.300 -0.098 0.000 1.026 148 V CB -0.858 30.875 31.823 -0.150 0.000 0.840 148 V HN -0.085 nan 8.190 nan 0.000 0.437 149 Y N 2.725 123.123 120.300 0.163 0.000 2.330 149 Y HA 0.720 5.266 4.550 -0.007 0.000 0.336 149 Y C 1.098 177.037 175.900 0.065 0.000 1.036 149 Y CA -0.269 57.907 58.100 0.127 0.000 1.125 149 Y CB 1.702 40.247 38.460 0.142 0.000 1.194 149 Y HN 0.321 nan 8.280 nan 0.000 0.469 150 S N 0.795 116.523 115.700 0.047 0.000 2.661 150 S HA 0.322 4.787 4.470 -0.009 0.000 0.265 150 S C 1.514 175.930 174.600 -0.306 0.000 1.225 150 S CA -0.222 57.636 58.200 -0.570 0.000 0.986 150 S CB 0.983 63.697 63.200 -0.811 0.000 1.008 150 S HN 0.898 nan 8.310 nan 0.000 0.565 151 G N -0.208 108.296 108.800 -0.493 0.000 2.470 151 G HA2 -0.072 3.883 3.960 -0.009 0.000 0.220 151 G HA3 -0.072 3.883 3.960 -0.009 0.000 0.220 151 G C 0.802 175.656 174.900 -0.076 0.000 1.121 151 G CA 0.290 45.238 45.100 -0.252 0.000 0.766 151 G HN 0.604 nan 8.290 nan 0.000 0.553 152 F N 0.802 120.670 119.950 -0.137 0.000 2.451 152 F HA 0.153 4.675 4.527 -0.008 0.000 0.299 152 F C 2.374 178.141 175.800 -0.055 0.000 1.101 152 F CA 0.641 58.594 58.000 -0.079 0.000 1.436 152 F CB 0.023 38.981 39.000 -0.070 0.000 1.074 152 F HN 0.233 nan 8.300 nan 0.000 0.553 153 E N -0.769 119.512 120.200 0.134 0.000 2.279 153 E HA 0.263 4.608 4.350 -0.009 0.000 0.199 153 E C 0.225 176.790 176.600 -0.060 0.000 0.893 153 E CA 0.404 56.827 56.400 0.039 0.000 0.978 153 E CB 0.626 30.401 29.700 0.126 0.000 0.964 153 E HN 0.045 nan 8.360 nan 0.000 0.486 154 I N 1.768 122.326 120.570 -0.021 0.000 2.382 154 I HA 0.268 4.433 4.170 -0.009 0.000 0.286 154 I C -0.950 175.185 176.117 0.030 0.000 1.002 154 I CA -0.886 60.407 61.300 -0.011 0.000 1.135 154 I CB 1.573 39.586 38.000 0.022 0.000 1.288 154 I HN -0.011 nan 8.210 nan 0.000 0.448 155 D N 6.824 127.245 120.400 0.034 0.000 2.175 155 D HA 0.556 5.191 4.640 -0.009 0.000 0.248 155 D C -0.805 175.530 176.300 0.058 0.000 1.047 155 D CA -0.132 53.892 54.000 0.040 0.000 0.883 155 D CB 1.458 42.282 40.800 0.040 0.000 1.180 155 D HN 0.297 nan 8.370 nan 0.000 0.438 156 L N 2.661 123.921 121.223 0.061 0.000 2.334 156 L HA 0.567 4.902 4.340 -0.009 0.000 0.272 156 L C 0.234 177.137 176.870 0.055 0.000 1.020 156 L CA -0.818 54.062 54.840 0.067 0.000 0.812 156 L CB 1.443 43.548 42.059 0.077 0.000 1.264 156 L HN 0.452 nan 8.230 nan 0.000 0.439 157 K N -0.035 120.396 120.400 0.051 0.000 2.556 157 K HA 0.663 4.977 4.320 -0.009 0.000 0.274 157 K C -1.286 175.332 176.600 0.030 0.000 0.966 157 K CA -0.750 55.561 56.287 0.040 0.000 0.865 157 K CB 2.194 34.716 32.500 0.037 0.000 1.444 157 K HN 0.579 nan 8.250 nan 0.000 0.433 158 T N -1.592 112.977 114.554 0.025 0.000 2.912 158 T HA 0.299 4.644 4.350 -0.009 0.000 0.288 158 T C 0.037 174.745 174.700 0.012 0.000 1.030 158 T CA -0.735 61.374 62.100 0.015 0.000 1.020 158 T CB 1.487 70.371 68.868 0.025 0.000 1.056 158 T HN 0.524 nan 8.240 nan 0.000 0.480 159 D N 0.340 120.742 120.400 0.003 0.000 2.277 159 D HA 0.113 4.748 4.640 -0.009 0.000 0.208 159 D C 0.759 177.063 176.300 0.007 0.000 0.962 159 D CA 1.055 55.057 54.000 0.003 0.000 0.865 159 D CB 0.518 41.316 40.800 -0.004 0.000 0.939 159 D HN 0.683 nan 8.370 nan 0.000 0.510 160 T N -1.041 113.520 114.554 0.011 0.000 2.786 160 T HA 0.120 4.465 4.350 -0.009 0.000 0.316 160 T C -0.865 173.846 174.700 0.020 0.000 1.503 160 T CA -0.638 61.470 62.100 0.014 0.000 1.019 160 T CB 1.624 70.499 68.868 0.012 0.000 1.415 160 T HN -0.399 nan 8.240 nan 0.000 0.496 161 D N 0.978 121.389 120.400 0.018 0.000 2.347 161 D HA 0.094 4.728 4.640 -0.009 0.000 0.213 161 D C 0.373 176.684 176.300 0.018 0.000 0.985 161 D CA 0.744 54.756 54.000 0.019 0.000 0.879 161 D CB 0.340 41.149 40.800 0.015 0.000 0.919 161 D HN 0.349 nan 8.370 nan 0.000 0.526 162 Q N 0.912 120.722 119.800 0.017 0.000 2.322 162 Q HA 0.216 4.551 4.340 -0.009 0.000 0.256 162 Q C -0.195 175.819 176.000 0.024 0.000 0.960 162 Q CA -0.384 55.428 55.803 0.014 0.000 0.934 162 Q CB 1.999 30.744 28.738 0.011 0.000 1.200 162 Q HN -0.060 nan 8.270 nan 0.000 0.435 163 V N 2.945 122.871 119.914 0.021 0.000 2.585 163 V HA -0.096 4.018 4.120 -0.009 0.000 0.296 163 V C 0.569 176.682 176.094 0.032 0.000 1.035 163 V CA -0.072 62.251 62.300 0.037 0.000 1.084 163 V CB 0.596 32.423 31.823 0.006 0.000 0.953 163 V HN 0.626 nan 8.190 nan 0.000 0.483 164 D N 4.765 125.193 120.400 0.048 0.000 2.349 164 D HA 0.088 4.723 4.640 -0.009 0.000 0.266 164 D C 0.568 176.896 176.300 0.048 0.000 1.293 164 D CA 0.303 54.328 54.000 0.042 0.000 0.926 164 D CB 0.558 41.385 40.800 0.044 0.000 1.090 164 D HN 0.479 nan 8.370 nan 0.000 0.502 165 L N 2.805 124.053 121.223 0.041 0.000 2.667 165 L HA 0.044 4.379 4.340 -0.009 0.000 0.232 165 L C 2.006 178.928 176.870 0.086 0.000 1.138 165 L CA -0.049 54.826 54.840 0.059 0.000 0.921 165 L CB -0.028 42.031 42.059 -0.001 0.000 1.180 165 L HN 0.348 nan 8.230 nan 0.000 0.487 166 S N -2.248 113.491 115.700 0.064 0.000 2.515 166 S HA -0.040 4.425 4.470 -0.009 0.000 0.231 166 S C 1.521 176.164 174.600 0.071 0.000 0.987 166 S CA 0.664 58.901 58.200 0.061 0.000 0.936 166 S CB 0.010 63.238 63.200 0.046 0.000 0.766 166 S HN 0.273 nan 8.310 nan 0.000 0.528 167 S N -0.065 115.676 115.700 0.070 0.000 2.578 167 S HA 0.325 4.790 4.470 -0.009 0.000 0.231 167 S C -0.252 174.385 174.600 0.063 0.000 0.994 167 S CA -0.725 57.499 58.200 0.040 0.000 0.956 167 S CB -0.185 62.992 63.200 -0.037 0.000 0.870 167 S HN 0.636 nan 8.310 nan 0.000 0.494 168 Y N 2.716 123.022 120.300 0.010 0.000 2.526 168 Y HA 0.119 4.662 4.550 -0.011 0.000 0.330 168 Y C 0.113 176.076 175.900 0.105 0.000 1.156 168 Y CA -0.738 57.389 58.100 0.044 0.000 1.419 168 Y CB 0.126 38.609 38.460 0.037 0.000 1.250 168 Y HN 0.272 nan 8.280 nan 0.000 0.540 169 Y N 6.606 126.584 120.300 -0.537 0.000 2.770 169 Y HA 0.129 4.674 4.550 -0.009 0.000 0.342 169 Y C 1.079 176.915 175.900 -0.107 0.000 1.221 169 Y CA -0.380 57.538 58.100 -0.304 0.000 1.560 169 Y CB 0.252 38.494 38.460 -0.363 0.000 1.213 169 Y HN 0.819 nan 8.280 nan 0.000 0.525 170 A N 3.758 126.466 122.820 -0.186 0.000 1.948 170 A HA -0.183 4.132 4.320 -0.009 0.000 0.220 170 A C 1.834 179.169 177.584 -0.414 0.000 1.177 170 A CA 2.108 54.025 52.037 -0.199 0.000 0.636 170 A CB -0.533 18.403 19.000 -0.106 0.000 0.815 170 A HN 0.655 nan 8.150 nan 0.000 0.449 171 S N -0.383 114.701 115.700 -1.026 0.000 2.561 171 S HA 0.269 4.734 4.470 -0.009 0.000 0.245 171 S C 0.477 174.645 174.600 -0.720 0.000 1.001 171 S CA 0.146 57.877 58.200 -0.783 0.000 1.002 171 S CB -0.078 62.774 63.200 -0.580 0.000 0.805 171 S HN 0.569 nan 8.310 nan 0.000 0.458 172 S N 1.666 117.037 115.700 -0.549 0.000 2.576 172 S HA 0.119 4.584 4.470 -0.009 0.000 0.272 172 S C 1.407 176.015 174.600 0.014 0.000 1.352 172 S CA -0.233 57.961 58.200 -0.010 0.000 1.021 172 S CB 0.450 63.720 63.200 0.117 0.000 0.887 172 S HN 0.195 nan 8.310 nan 0.000 0.542 173 K N 1.530 121.951 120.400 0.034 0.000 2.283 173 K HA -0.005 4.310 4.320 -0.009 0.000 0.202 173 K C -0.379 175.981 176.600 -0.399 0.000 1.048 173 K CA 1.153 57.310 56.287 -0.217 0.000 0.948 173 K CB -0.280 32.012 32.500 -0.346 0.000 0.742 173 K HN 0.662 nan 8.250 nan 0.000 0.458 174 Y N 0.854 121.264 120.300 0.182 0.000 2.425 174 Y HA 0.195 4.742 4.550 -0.006 0.000 0.344 174 Y C 0.174 176.238 175.900 0.272 0.000 0.969 174 Y CA -1.413 56.831 58.100 0.240 0.000 1.052 174 Y CB 1.521 40.167 38.460 0.311 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.590 122.980 120.200 0.316 0.000 2.214 175 E HA 0.522 4.867 4.350 -0.009 0.000 0.274 175 E C -1.117 175.519 176.600 0.059 0.000 0.977 175 E CA -0.842 55.656 56.400 0.163 0.000 0.827 175 E CB 1.557 31.312 29.700 0.091 0.000 1.130 175 E HN 0.376 nan 8.360 nan 0.000 0.394 176 I N 3.858 124.308 120.570 -0.200 0.000 2.371 176 I HA 0.043 4.208 4.170 -0.009 0.000 0.290 176 I C 1.044 177.114 176.117 -0.078 0.000 1.028 176 I CA -0.307 60.880 61.300 -0.189 0.000 1.345 176 I CB 0.722 38.460 38.000 -0.436 0.000 1.407 176 I HN 0.798 nan 8.210 nan 0.000 0.501 177 L N 4.269 125.488 121.223 -0.005 0.000 2.202 177 L HA 0.067 4.402 4.340 -0.009 0.000 0.205 177 L C 0.767 177.628 176.870 -0.014 0.000 1.083 177 L CA 0.595 55.431 54.840 -0.006 0.000 0.790 177 L CB -0.088 41.976 42.059 0.008 0.000 0.942 177 L HN 0.806 nan 8.230 nan 0.000 0.452 178 S N -1.038 114.657 115.700 -0.008 0.000 2.552 178 S HA 0.763 5.228 4.470 -0.009 0.000 0.272 178 S C -1.203 173.389 174.600 -0.013 0.000 1.150 178 S CA -0.347 57.844 58.200 -0.015 0.000 0.849 178 S CB 2.301 65.498 63.200 -0.004 0.000 1.113 178 S HN 0.082 nan 8.310 nan 0.000 0.458 179 A N 1.715 124.520 122.820 -0.025 0.000 2.442 179 A HA 0.822 5.137 4.320 -0.009 0.000 0.284 179 A C -0.171 177.397 177.584 -0.026 0.000 1.058 179 A CA -0.191 51.827 52.037 -0.032 0.000 0.738 179 A CB 1.079 20.047 19.000 -0.053 0.000 1.242 179 A HN 1.832 nan 8.150 nan 0.000 0.421 180 T N 0.006 114.544 114.554 -0.027 0.000 2.924 180 T HA 0.761 5.105 4.350 -0.009 0.000 0.291 180 T C -0.731 173.952 174.700 -0.028 0.000 1.045 180 T CA -0.634 61.457 62.100 -0.015 0.000 1.015 180 T CB 1.587 70.453 68.868 -0.004 0.000 1.103 180 T HN 0.880 nan 8.240 nan 0.000 0.496 181 Q N 0.961 120.762 119.800 0.003 0.000 2.290 181 Q HA 0.600 4.935 4.340 -0.009 0.000 0.269 181 Q C -1.432 174.589 176.000 0.035 0.000 1.016 181 Q CA -0.948 54.869 55.803 0.023 0.000 0.754 181 Q CB 1.698 30.496 28.738 0.100 0.000 1.247 181 Q HN 0.683 nan 8.270 nan 0.000 0.451 182 T N 1.229 115.803 114.554 0.032 0.000 2.848 182 T HA 0.444 4.788 4.350 -0.009 0.000 0.285 182 T C -0.606 174.120 174.700 0.044 0.000 0.995 182 T CA -0.840 61.280 62.100 0.033 0.000 0.970 182 T CB 1.899 70.782 68.868 0.024 0.000 0.976 182 T HN 0.561 nan 8.240 nan 0.000 0.441 183 R N 2.029 122.555 120.500 0.043 0.000 2.438 183 R HA 0.311 4.646 4.340 -0.009 0.000 0.287 183 R C -0.627 175.701 176.300 0.047 0.000 1.077 183 R CA -0.161 55.968 56.100 0.049 0.000 1.034 183 R CB 0.519 30.846 30.300 0.044 0.000 0.993 183 R HN 0.655 nan 8.270 nan 0.000 0.459 184 Q N 2.482 122.315 119.800 0.055 0.000 2.356 184 Q HA 0.365 4.699 4.340 -0.009 0.000 0.270 184 Q C -1.398 174.638 176.000 0.059 0.000 1.058 184 Q CA -0.970 54.866 55.803 0.055 0.000 0.802 184 Q CB 3.092 31.866 28.738 0.060 0.000 1.303 184 Q HN 0.366 nan 8.270 nan 0.000 0.444 185 V N 3.421 123.364 119.914 0.049 0.000 2.328 185 V HA 0.266 4.381 4.120 -0.009 0.000 0.278 185 V C -0.401 175.717 176.094 0.040 0.000 1.021 185 V CA -0.680 61.639 62.300 0.031 0.000 0.838 185 V CB 1.183 33.024 31.823 0.030 0.000 0.999 185 V HN 0.644 nan 8.190 nan 0.000 0.447 186 Q N 3.729 123.539 119.800 0.018 0.000 2.266 186 Q HA 0.598 4.933 4.340 -0.009 0.000 0.261 186 Q C -0.858 175.055 176.000 -0.145 0.000 0.985 186 Q CA -0.529 55.254 55.803 -0.034 0.000 0.873 186 Q CB 2.624 31.355 28.738 -0.011 0.000 1.306 186 Q HN 0.705 nan 8.270 nan 0.000 0.447 187 H N 0.693 119.616 119.070 -0.245 0.000 2.747 187 H HA 0.469 5.020 4.556 -0.008 0.000 0.371 187 H C -1.018 173.989 175.328 -0.534 0.000 1.161 187 H CA -0.424 55.524 56.048 -0.166 0.000 1.167 187 H CB 1.667 31.380 29.762 -0.082 0.000 1.732 187 H HN 0.518 nan 8.280 nan 0.000 0.544 188 Y N -0.247 120.121 120.300 0.113 0.000 2.462 188 Y HA 0.036 4.582 4.550 -0.006 0.000 0.346 188 Y C 1.408 177.327 175.900 0.032 0.000 0.976 188 Y CA -0.723 57.381 58.100 0.007 0.000 1.044 188 Y CB 1.915 40.304 38.460 -0.119 0.000 1.230 188 Y HN 0.612 nan 8.280 nan 0.000 0.455 189 S N -1.375 114.401 115.700 0.127 0.000 2.537 189 S HA -0.158 4.307 4.470 -0.009 0.000 0.240 189 S C 1.252 175.899 174.600 0.078 0.000 0.981 189 S CA 0.954 59.199 58.200 0.075 0.000 0.948 189 S CB -0.963 62.260 63.200 0.039 0.000 0.759 189 S HN 0.823 nan 8.310 nan 0.000 0.531 190 C N -0.978 118.380 119.300 0.095 0.000 2.926 190 C HA 0.632 5.087 4.460 -0.009 0.000 0.272 190 C C 0.558 175.597 174.990 0.082 0.000 1.249 190 C CA -1.328 57.728 59.018 0.064 0.000 1.691 190 C CB -1.731 26.027 27.740 0.029 0.000 1.983 190 C HN 0.557 nan 8.230 nan 0.000 0.615 191 C N 1.871 121.248 119.300 0.130 0.000 2.789 191 C HA 0.381 4.835 4.460 -0.009 0.000 0.367 191 C C -1.421 173.687 174.990 0.198 0.000 1.062 191 C CA -0.494 58.622 59.018 0.164 0.000 1.297 191 C CB 1.361 29.217 27.740 0.194 0.000 1.794 191 C HN 0.305 nan 8.230 nan 0.000 0.474 192 P HA -0.081 nan 4.420 nan 0.000 0.226 192 P C 0.400 177.793 177.300 0.155 0.000 1.153 192 P CA 1.400 64.603 63.100 0.171 0.000 0.777 192 P CB 0.256 32.053 31.700 0.161 0.000 0.794 193 E N 1.694 121.933 120.200 0.065 0.000 2.313 193 E HA 0.287 4.632 4.350 -0.009 0.000 0.272 193 E C -2.565 173.765 176.600 -0.451 0.000 1.038 193 E CA -3.153 53.045 56.400 -0.337 0.000 0.863 193 E CB -0.097 29.372 29.700 -0.386 0.000 1.060 193 E HN 0.135 nan 8.360 nan 0.000 0.402 194 P HA 0.164 nan 4.420 nan 0.000 0.274 194 P C -1.098 175.808 177.300 -0.657 0.000 1.231 194 P CA -0.112 62.530 63.100 -0.763 0.000 0.790 194 P CB 0.271 31.603 31.700 -0.613 0.000 0.951 195 Y N 0.753 120.901 120.300 -0.253 0.000 2.468 195 Y HA 0.448 4.995 4.550 -0.005 0.000 0.342 195 Y C 0.570 176.462 175.900 -0.014 0.000 1.021 195 Y CA -0.927 57.142 58.100 -0.051 0.000 1.079 195 Y CB 1.718 40.241 38.460 0.104 0.000 1.226 195 Y HN 0.112 nan 8.280 nan 0.000 0.460 196 I N 2.305 122.965 120.570 0.151 0.000 2.530 196 I HA 0.400 4.565 4.170 -0.009 0.000 0.297 196 I C -0.975 175.251 176.117 0.182 0.000 1.011 196 I CA -0.909 60.463 61.300 0.121 0.000 1.107 196 I CB 1.481 39.521 38.000 0.066 0.000 1.285 196 I HN 0.728 nan 8.210 nan 0.000 0.436 197 D N 3.300 123.784 120.400 0.141 0.000 2.570 197 D HA 0.573 5.208 4.640 -0.009 0.000 0.244 197 D C -1.299 175.048 176.300 0.079 0.000 1.178 197 D CA -0.610 53.448 54.000 0.096 0.000 0.881 197 D CB 2.073 42.908 40.800 0.058 0.000 1.453 197 D HN 0.135 nan 8.370 nan 0.000 0.447 198 V N 1.228 121.195 119.914 0.089 0.000 2.370 198 V HA 0.424 4.539 4.120 -0.009 0.000 0.283 198 V C -0.438 175.717 176.094 0.103 0.000 1.023 198 V CA -0.818 61.549 62.300 0.111 0.000 0.857 198 V CB 1.065 32.983 31.823 0.159 0.000 0.985 198 V HN 0.627 nan 8.190 nan 0.000 0.443 199 N N 4.277 123.010 118.700 0.055 0.000 2.462 199 N HA 0.301 5.036 4.740 -0.009 0.000 0.242 199 N C -0.879 174.617 175.510 -0.023 0.000 1.010 199 N CA -0.409 52.651 53.050 0.017 0.000 0.939 199 N CB 1.077 39.575 38.487 0.018 0.000 1.127 199 N HN 0.584 nan 8.380 nan 0.000 0.509 200 L N 5.116 126.289 121.223 -0.084 0.000 2.278 200 L HA 0.459 4.794 4.340 -0.009 0.000 0.287 200 L C -1.168 175.622 176.870 -0.133 0.000 1.072 200 L CA -0.307 54.407 54.840 -0.211 0.000 0.819 200 L CB 0.724 42.492 42.059 -0.485 0.000 1.176 200 L HN 0.266 nan 8.230 nan 0.000 0.435 201 V N 6.215 126.081 119.914 -0.080 0.000 2.407 201 V HA 0.497 4.612 4.120 -0.009 0.000 0.291 201 V C -0.394 175.703 176.094 0.005 0.000 1.018 201 V CA -0.679 61.613 62.300 -0.013 0.000 0.842 201 V CB 1.708 33.535 31.823 0.007 0.000 0.996 201 V HN 0.490 nan 8.190 nan 0.000 0.426 202 V N 4.820 124.773 119.914 0.064 0.000 2.448 202 V HA 0.481 4.595 4.120 -0.009 0.000 0.295 202 V C -0.014 176.213 176.094 0.221 0.000 1.025 202 V CA -0.904 61.460 62.300 0.106 0.000 0.859 202 V CB 1.901 33.773 31.823 0.081 0.000 0.988 202 V HN 0.751 nan 8.190 nan 0.000 0.431 203 K N 4.982 125.481 120.400 0.166 0.000 2.265 203 K HA 0.657 4.972 4.320 -0.009 0.000 0.267 203 K C -1.104 175.629 176.600 0.221 0.000 0.994 203 K CA -0.267 56.109 56.287 0.148 0.000 0.860 203 K CB 1.397 33.924 32.500 0.045 0.000 1.099 203 K HN 0.671 nan 8.250 nan 0.000 0.448 204 F N 0.769 120.718 119.950 -0.002 0.000 2.629 204 F HA 0.688 5.209 4.527 -0.009 0.000 0.316 204 F C -0.766 175.074 175.800 0.067 0.000 1.081 204 F CA -1.347 56.667 58.000 0.023 0.000 0.954 204 F CB 1.303 40.319 39.000 0.028 0.000 1.337 204 F HN 0.433 nan 8.300 nan 0.000 0.474 205 R N -0.212 120.407 120.500 0.198 0.000 2.752 205 R HA 0.476 4.811 4.340 -0.009 0.000 0.271 205 R C -1.717 174.753 176.300 0.284 0.000 1.026 205 R CA -1.086 55.088 56.100 0.124 0.000 0.901 205 R CB 1.546 31.861 30.300 0.026 0.000 1.243 205 R HN 0.747 nan 8.270 nan 0.000 0.463 206 E N 1.379 121.686 120.200 0.178 0.000 2.392 206 E HA 0.035 4.379 4.350 -0.009 0.000 0.264 206 E C -0.439 176.163 176.600 0.004 0.000 1.024 206 E CA -0.346 56.074 56.400 0.033 0.000 0.903 206 E CB 0.809 30.495 29.700 -0.022 0.000 0.963 206 E HN 0.278 nan 8.360 nan 0.000 0.432 207 R N 2.906 123.374 120.500 -0.053 0.000 2.504 207 R HA -0.064 4.270 4.340 -0.009 0.000 0.291 207 R C 0.124 176.410 176.300 -0.022 0.000 0.974 207 R CA 0.220 56.304 56.100 -0.026 0.000 1.077 207 R CB 0.343 30.609 30.300 -0.057 0.000 0.926 207 R HN 0.360 nan 8.270 nan 0.000 0.407 208 R N 0.000 120.495 120.500 -0.008 0.000 2.786 208 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 208 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 208 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535