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 1gec_1_E DATA FIRST_RESID 1 DATA SEQUENCE LPESVDWRAK GAVTPVKHQG YcESCWAFST VATVEGINKI KTGNLVELSE DATA SEQUENCE QELVDcDLQS YGcNRGYQST SLQYVAQNGI HLRAKYPYIA KQQTcRANQV DATA SEQUENCE GGPKVKTNGV GRVQSNNEGS LLNAIAHQPV SVVVESAGRD FQNYKGGIFE DATA SEQUENCE GScGTKVDHA VTAVGYGKSG GKGYILIKNS WGPGWGENGY IRIRRASGNS DATA SEQUENCE PGVcGVYRSS YYPIKN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.074 0.000 1.165 1 L CA 0.000 54.888 54.840 0.080 0.000 0.813 1 L CB 0.000 42.083 42.059 0.039 0.000 0.961 2 P HA 0.308 nan 4.420 nan 0.000 0.287 2 P C -0.350 177.013 177.300 0.105 0.000 1.296 2 P CA -0.331 62.794 63.100 0.042 0.000 0.811 2 P CB 1.020 32.694 31.700 -0.043 0.000 1.211 3 E N -0.836 119.387 120.200 0.037 0.000 2.515 3 E HA 0.088 4.438 4.350 -0.000 0.000 0.201 3 E C 0.402 177.010 176.600 0.013 0.000 1.071 3 E CA 0.366 56.796 56.400 0.051 0.000 0.880 3 E CB 0.076 29.779 29.700 0.005 0.000 0.828 3 E HN 0.364 nan 8.360 nan 0.000 0.540 4 S N -0.379 115.237 115.700 -0.139 0.000 2.580 4 S HA 0.393 4.863 4.470 -0.000 0.000 0.281 4 S C -1.648 172.581 174.600 -0.619 0.000 1.129 4 S CA -0.776 57.184 58.200 -0.401 0.000 0.862 4 S CB 1.408 64.479 63.200 -0.215 0.000 1.090 4 S HN 0.097 nan 8.310 nan 0.000 0.451 5 V N 0.695 120.097 119.914 -0.854 0.000 3.012 5 V HA 0.953 5.073 4.120 -0.000 0.000 0.307 5 V C -1.855 173.915 176.094 -0.541 0.000 1.166 5 V CA -0.591 61.266 62.300 -0.740 0.000 0.974 5 V CB 2.135 33.466 31.823 -0.819 0.000 1.040 5 V HN 0.899 nan 8.190 nan 0.000 0.428 6 D N 2.070 122.146 120.400 -0.539 0.000 2.312 6 D HA 0.313 4.953 4.640 -0.000 0.000 0.229 6 D C -0.135 175.975 176.300 -0.316 0.000 1.337 6 D CA -0.345 53.467 54.000 -0.313 0.000 0.964 6 D CB 0.901 41.586 40.800 -0.191 0.000 1.456 6 D HN 0.672 nan 8.370 nan 0.000 0.547 7 W N 2.473 123.749 121.300 -0.041 0.000 2.465 7 W HA 0.016 4.675 4.660 -0.000 0.000 0.268 7 W C 2.175 178.687 176.519 -0.012 0.000 1.242 7 W CA 0.050 57.385 57.345 -0.016 0.000 1.248 7 W CB 0.175 29.643 29.460 0.014 0.000 1.118 7 W HN 0.253 nan 8.180 nan 0.000 0.587 8 R N 0.219 120.814 120.500 0.158 0.000 2.066 8 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 8 R C 2.421 178.745 176.300 0.040 0.000 1.131 8 R CA 1.488 57.638 56.100 0.083 0.000 0.955 8 R CB -1.018 29.268 30.300 -0.023 0.000 0.851 8 R HN 0.150 nan 8.270 nan 0.000 0.432 9 A N 1.637 124.447 122.820 -0.018 0.000 1.972 9 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 9 A C 1.682 179.258 177.584 -0.013 0.000 1.169 9 A CA 1.233 53.249 52.037 -0.036 0.000 0.635 9 A CB -0.157 18.794 19.000 -0.081 0.000 0.810 9 A HN 0.105 nan 8.150 nan 0.000 0.446 10 K N -0.828 119.574 120.400 0.004 0.000 2.551 10 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 10 K C 0.945 177.610 176.600 0.108 0.000 1.027 10 K CA 0.630 56.945 56.287 0.047 0.000 1.059 10 K CB -0.365 32.174 32.500 0.064 0.000 0.831 10 K HN 0.722 nan 8.250 nan 0.000 0.508 11 G N 1.291 110.150 108.800 0.098 0.000 2.221 11 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 11 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 11 G C 0.571 175.540 174.900 0.115 0.000 1.041 11 G CA 0.412 45.568 45.100 0.093 0.000 0.807 11 G HN 0.419 nan 8.290 nan 0.000 0.502 12 A N -1.097 121.825 122.820 0.170 0.000 2.430 12 A HA 0.693 5.013 4.320 -0.000 0.000 0.243 12 A C 0.649 178.295 177.584 0.104 0.000 1.254 12 A CA 0.768 52.886 52.037 0.135 0.000 0.914 12 A CB 0.749 19.850 19.000 0.169 0.000 0.998 12 A HN 1.018 nan 8.150 nan 0.000 0.515 13 V N 1.227 121.218 119.914 0.128 0.000 2.588 13 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 13 V C 0.449 176.611 176.094 0.113 0.000 1.042 13 V CA -0.251 62.128 62.300 0.132 0.000 0.877 13 V CB 1.709 33.652 31.823 0.200 0.000 0.996 13 V HN 0.492 nan 8.190 nan 0.000 0.425 14 T N 3.125 117.733 114.554 0.090 0.000 2.862 14 T HA 0.583 4.933 4.350 -0.000 0.000 0.276 14 T C -2.571 172.186 174.700 0.095 0.000 0.974 14 T CA -1.969 60.175 62.100 0.074 0.000 0.966 14 T CB 1.177 70.069 68.868 0.039 0.000 1.072 14 T HN 0.422 nan 8.240 nan 0.000 0.538 15 P HA 0.143 nan 4.420 nan 0.000 0.267 15 P C -0.512 176.823 177.300 0.058 0.000 1.201 15 P CA -0.399 62.752 63.100 0.085 0.000 0.775 15 P CB 0.204 31.948 31.700 0.073 0.000 0.854 16 V N 3.780 123.712 119.914 0.030 0.000 2.555 16 V HA 0.075 4.195 4.120 -0.000 0.000 0.286 16 V C 0.837 176.919 176.094 -0.021 0.000 1.044 16 V CA 0.328 62.595 62.300 -0.055 0.000 1.026 16 V CB 0.165 31.903 31.823 -0.141 0.000 0.981 16 V HN 0.455 nan 8.190 nan 0.000 0.480 17 K N 2.877 123.273 120.400 -0.006 0.000 2.245 17 K HA 0.557 4.877 4.320 -0.000 0.000 0.234 17 K C -0.842 175.718 176.600 -0.066 0.000 1.021 17 K CA -0.856 55.476 56.287 0.074 0.000 0.898 17 K CB 1.261 33.929 32.500 0.280 0.000 1.163 17 K HN 0.670 nan 8.250 nan 0.000 0.459 18 H N 0.698 119.787 119.070 0.033 0.000 2.539 18 H HA 0.178 4.734 4.556 -0.000 0.000 0.332 18 H C 0.602 175.794 175.328 -0.227 0.000 1.031 18 H CA -0.141 55.879 56.048 -0.046 0.000 1.206 18 H CB 1.764 31.567 29.762 0.067 0.000 1.446 18 H HN 0.455 nan 8.280 nan 0.000 0.496 19 Q N 2.708 122.277 119.800 -0.384 0.000 2.245 19 Q HA 0.093 4.433 4.340 -0.000 0.000 0.201 19 Q C 1.090 177.163 176.000 0.121 0.000 0.955 19 Q CA 0.602 56.077 55.803 -0.547 0.000 0.870 19 Q CB 0.416 28.898 28.738 -0.427 0.000 0.945 19 Q HN 1.030 nan 8.270 nan 0.000 0.461 20 G N 0.776 109.662 108.800 0.144 0.000 2.562 20 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.250 20 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.250 20 G C -0.758 174.216 174.900 0.123 0.000 1.269 20 G CA -0.009 45.182 45.100 0.151 0.000 0.919 20 G HN 0.357 nan 8.290 nan 0.000 0.574 21 Y N 1.394 121.689 120.300 -0.008 0.000 2.767 21 Y HA 0.529 5.078 4.550 -0.000 0.000 0.354 21 Y C 0.779 176.682 175.900 0.005 0.000 1.292 21 Y CA -0.608 57.475 58.100 -0.028 0.000 1.749 21 Y CB -0.102 38.334 38.460 -0.041 0.000 1.841 21 Y HN 1.089 nan 8.280 nan 0.000 0.454 22 c N 2.991 121.482 118.600 -0.182 0.000 3.006 22 c HA 0.350 4.920 4.570 -0.000 0.000 0.359 22 c C -0.373 173.692 174.090 -0.041 0.000 1.103 22 c CA -0.710 55.551 56.329 -0.115 0.000 1.286 22 c CB 1.079 43.609 42.510 0.033 0.000 1.694 22 c HN 0.678 nan 8.230 nan 0.000 0.511 23 E N 3.135 123.329 120.200 -0.010 0.000 2.346 23 E HA 0.077 4.426 4.350 -0.000 0.000 0.317 23 E C 0.830 177.574 176.600 0.241 0.000 1.404 23 E CA 0.144 56.599 56.400 0.092 0.000 1.534 23 E CB 0.244 29.988 29.700 0.074 0.000 1.309 23 E HN 0.733 nan 8.360 nan 0.000 0.499 24 S N -1.315 114.460 115.700 0.125 0.000 2.574 24 S HA -0.005 4.465 4.470 -0.000 0.000 0.242 24 S C 1.783 176.245 174.600 -0.230 0.000 0.982 24 S CA -0.514 57.613 58.200 -0.122 0.000 0.977 24 S CB -0.820 62.373 63.200 -0.011 0.000 0.814 24 S HN 0.614 nan 8.310 nan 0.000 0.464 25 C N 0.770 120.076 119.300 0.011 0.000 2.411 25 C HA -0.056 4.404 4.460 -0.000 0.000 0.279 25 C C 2.666 177.637 174.990 -0.031 0.000 1.288 25 C CA 0.423 59.436 59.018 -0.008 0.000 1.764 25 C CB -2.046 25.692 27.740 -0.004 0.000 1.974 25 C HN 0.890 nan 8.230 nan 0.000 0.498 26 W N 2.455 123.765 121.300 0.017 0.000 2.363 26 W HA 0.021 4.681 4.660 0.000 0.000 0.296 26 W C 2.211 178.728 176.519 -0.003 0.000 1.212 26 W CA 1.391 58.730 57.345 -0.010 0.000 1.260 26 W CB -1.540 27.907 29.460 -0.022 0.000 1.131 26 W HN 0.461 nan 8.180 nan 0.000 0.530 27 A N 0.534 122.836 122.820 -0.864 0.000 1.929 27 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 27 A C 1.874 179.157 177.584 -0.501 0.000 1.176 27 A CA 1.114 52.641 52.037 -0.849 0.000 0.628 27 A CB -1.256 16.947 19.000 -1.328 0.000 0.816 27 A HN 0.155 nan 8.150 nan 0.000 0.444 28 F N 1.573 121.247 119.950 -0.459 0.000 2.102 28 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 28 F C 2.982 178.647 175.800 -0.224 0.000 1.105 28 F CA 1.825 59.627 58.000 -0.329 0.000 1.239 28 F CB -0.502 38.315 39.000 -0.305 0.000 0.991 28 F HN 0.318 nan 8.300 nan 0.000 0.474 29 S N -0.925 114.756 115.700 -0.032 0.000 2.383 29 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 29 S C 2.031 176.615 174.600 -0.027 0.000 1.026 29 S CA 1.494 59.675 58.200 -0.032 0.000 0.981 29 S CB -1.489 61.693 63.200 -0.029 0.000 0.818 29 S HN 0.513 nan 8.310 nan 0.000 0.472 30 T N 0.417 114.952 114.554 -0.032 0.000 2.867 30 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 30 T C 1.783 176.447 174.700 -0.060 0.000 1.057 30 T CA 0.938 63.029 62.100 -0.015 0.000 1.136 30 T CB -0.856 68.025 68.868 0.022 0.000 0.874 30 T HN 0.225 nan 8.240 nan 0.000 0.466 31 V N 2.070 121.902 119.914 -0.136 0.000 2.307 31 V HA -0.035 4.084 4.120 -0.000 0.000 0.245 31 V C 3.229 179.261 176.094 -0.105 0.000 1.045 31 V CA 1.552 63.760 62.300 -0.154 0.000 1.024 31 V CB -1.359 30.298 31.823 -0.277 0.000 0.651 31 V HN 0.655 nan 8.190 nan 0.000 0.449 32 A N 0.733 123.497 122.820 -0.092 0.000 1.908 32 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 32 A C 2.503 180.066 177.584 -0.035 0.000 1.181 32 A CA 2.782 54.791 52.037 -0.047 0.000 0.627 32 A CB -1.077 17.911 19.000 -0.020 0.000 0.818 32 A HN 0.655 nan 8.150 nan 0.000 0.445 33 T N -2.818 111.722 114.554 -0.024 0.000 2.867 33 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 33 T C 1.636 176.315 174.700 -0.036 0.000 1.057 33 T CA 1.539 63.626 62.100 -0.021 0.000 1.136 33 T CB -0.607 68.281 68.868 0.034 0.000 0.874 33 T HN 0.093 nan 8.240 nan 0.000 0.466 34 V N 1.701 121.595 119.914 -0.032 0.000 2.488 34 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 34 V C 2.674 178.742 176.094 -0.043 0.000 1.046 34 V CA 1.645 63.926 62.300 -0.031 0.000 1.053 34 V CB -0.675 31.133 31.823 -0.025 0.000 0.679 34 V HN 0.536 nan 8.190 nan 0.000 0.458 35 E N 0.664 120.836 120.200 -0.047 0.000 2.153 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 35 E C 2.288 178.861 176.600 -0.046 0.000 0.988 35 E CA 1.164 57.541 56.400 -0.039 0.000 0.811 35 E CB -0.385 29.296 29.700 -0.032 0.000 0.746 35 E HN 0.653 nan 8.360 nan 0.000 0.466 36 G N 1.262 110.018 108.800 -0.074 0.000 2.404 36 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 36 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 36 G C 1.547 176.343 174.900 -0.173 0.000 1.189 36 G CA 0.296 45.313 45.100 -0.138 0.000 0.789 36 G HN 0.143 nan 8.290 nan 0.000 0.533 37 I N 1.292 121.779 120.570 -0.139 0.000 2.546 37 I HA -0.025 4.145 4.170 -0.000 0.000 0.255 37 I C 2.183 178.261 176.117 -0.064 0.000 1.163 37 I CA 0.860 62.092 61.300 -0.113 0.000 1.457 37 I CB -0.315 37.648 38.000 -0.061 0.000 1.092 37 I HN 0.213 nan 8.210 nan 0.000 0.434 38 N N 0.438 119.110 118.700 -0.047 0.000 2.106 38 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 38 N C 2.013 177.513 175.510 -0.018 0.000 1.029 38 N CA 1.400 54.434 53.050 -0.026 0.000 0.848 38 N CB -0.179 38.296 38.487 -0.020 0.000 1.007 38 N HN 0.083 nan 8.380 nan 0.000 0.423 39 K N 0.570 120.957 120.400 -0.021 0.000 2.097 39 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 39 K C 1.982 178.585 176.600 0.005 0.000 1.049 39 K CA 0.818 57.105 56.287 -0.000 0.000 0.933 39 K CB -0.319 32.187 32.500 0.011 0.000 0.717 39 K HN 0.324 nan 8.250 nan 0.000 0.442 40 I N 1.053 121.608 120.570 -0.024 0.000 2.179 40 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 40 I C 2.371 178.493 176.117 0.008 0.000 1.088 40 I CA 1.241 62.535 61.300 -0.009 0.000 1.357 40 I CB -0.105 37.841 38.000 -0.090 0.000 1.051 40 I HN 0.068 nan 8.210 nan 0.000 0.409 41 K N -0.129 120.268 120.400 -0.005 0.000 2.044 41 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 41 K C 2.058 178.664 176.600 0.009 0.000 1.049 41 K CA 1.441 57.731 56.287 0.005 0.000 0.945 41 K CB -0.567 31.933 32.500 0.000 0.000 0.724 41 K HN 0.211 nan 8.250 nan 0.000 0.440 42 T N -0.830 113.728 114.554 0.006 0.000 3.051 42 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 42 T C 1.078 175.786 174.700 0.014 0.000 1.085 42 T CA 0.961 63.066 62.100 0.009 0.000 1.109 42 T CB 0.191 69.062 68.868 0.004 0.000 0.921 42 T HN 0.515 nan 8.240 nan 0.000 0.488 43 G N 1.946 110.757 108.800 0.018 0.000 2.205 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 43 G C 0.045 174.959 174.900 0.023 0.000 0.980 43 G CA -0.151 44.964 45.100 0.024 0.000 0.632 43 G HN 0.548 nan 8.290 nan 0.000 0.533 44 N N 0.332 119.042 118.700 0.018 0.000 2.425 44 N HA 0.494 5.234 4.740 -0.000 0.000 0.268 44 N C -0.732 174.788 175.510 0.016 0.000 0.991 44 N CA -0.532 52.529 53.050 0.017 0.000 0.931 44 N CB 1.435 39.930 38.487 0.014 0.000 1.130 44 N HN 0.122 nan 8.380 nan 0.000 0.493 45 L N 4.813 126.049 121.223 0.022 0.000 2.283 45 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 45 L C -0.537 176.345 176.870 0.020 0.000 1.033 45 L CA -0.602 54.251 54.840 0.022 0.000 0.848 45 L CB 0.715 42.794 42.059 0.033 0.000 1.226 45 L HN 0.298 nan 8.230 nan 0.000 0.429 46 V N 1.273 121.195 119.914 0.013 0.000 2.864 46 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 46 V C -0.282 175.814 176.094 0.005 0.000 1.073 46 V CA -1.027 61.282 62.300 0.014 0.000 0.956 46 V CB 2.059 33.892 31.823 0.017 0.000 1.023 46 V HN 0.660 nan 8.190 nan 0.000 0.435 47 E N 2.684 122.887 120.200 0.006 0.000 2.289 47 E HA 0.565 4.915 4.350 -0.000 0.000 0.278 47 E C -0.817 175.771 176.600 -0.019 0.000 1.032 47 E CA -0.313 56.080 56.400 -0.013 0.000 0.854 47 E CB 1.570 31.265 29.700 -0.007 0.000 1.046 47 E HN 0.590 nan 8.360 nan 0.000 0.409 48 L N 1.142 122.333 121.223 -0.053 0.000 2.376 48 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 48 L C 0.326 177.129 176.870 -0.113 0.000 1.035 48 L CA -0.880 53.926 54.840 -0.056 0.000 0.800 48 L CB 1.545 43.568 42.059 -0.061 0.000 1.290 48 L HN 0.384 nan 8.230 nan 0.000 0.462 49 S N -0.480 115.155 115.700 -0.108 0.000 2.410 49 S HA 0.172 4.642 4.470 -0.000 0.000 0.304 49 S C 0.475 174.872 174.600 -0.338 0.000 1.095 49 S CA -0.561 57.523 58.200 -0.194 0.000 1.089 49 S CB 0.748 63.868 63.200 -0.133 0.000 0.968 49 S HN 0.593 nan 8.310 nan 0.000 0.480 50 E N 3.192 123.107 120.200 -0.476 0.000 2.150 50 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 50 E C 1.865 178.205 176.600 -0.433 0.000 0.985 50 E CA 0.890 56.902 56.400 -0.646 0.000 0.814 50 E CB -0.132 28.818 29.700 -1.250 0.000 0.752 50 E HN 0.734 nan 8.360 nan 0.000 0.466 51 Q N 1.086 120.726 119.800 -0.267 0.000 2.096 51 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 51 Q C 1.994 177.667 176.000 -0.546 0.000 0.982 51 Q CA 2.029 57.705 55.803 -0.212 0.000 0.850 51 Q CB -0.146 28.537 28.738 -0.091 0.000 0.901 51 Q HN 0.426 nan 8.270 nan 0.000 0.422 52 E N -0.637 119.008 120.200 -0.925 0.000 2.085 52 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 52 E C 1.870 178.178 176.600 -0.487 0.000 0.994 52 E CA 1.349 57.216 56.400 -0.888 0.000 0.801 52 E CB -0.205 29.148 29.700 -0.578 0.000 0.743 52 E HN 0.469 nan 8.360 nan 0.000 0.453 53 L N 0.159 121.110 121.223 -0.453 0.000 2.056 53 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 53 L C 2.564 179.344 176.870 -0.151 0.000 1.078 53 L CA 0.660 55.260 54.840 -0.400 0.000 0.749 53 L CB -0.335 41.535 42.059 -0.316 0.000 0.901 53 L HN 0.112 nan 8.230 nan 0.000 0.433 54 V N 0.047 119.850 119.914 -0.185 0.000 2.332 54 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 54 V C 2.003 178.151 176.094 0.090 0.000 1.055 54 V CA 2.091 64.405 62.300 0.023 0.000 1.038 54 V CB -0.461 31.357 31.823 -0.009 0.000 0.651 54 V HN 0.476 nan 8.190 nan 0.000 0.450 55 D N -1.242 119.156 120.400 -0.004 0.000 2.216 55 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 55 D C 2.023 178.336 176.300 0.022 0.000 0.960 55 D CA 1.346 55.373 54.000 0.044 0.000 0.861 55 D CB -0.249 40.617 40.800 0.109 0.000 0.985 55 D HN 0.472 nan 8.370 nan 0.000 0.493 56 c N 0.492 119.044 118.600 -0.081 0.000 2.504 56 c HA 0.061 4.631 4.570 -0.000 0.000 0.279 56 c C 1.001 174.997 174.090 -0.157 0.000 1.358 56 c CA -0.777 55.483 56.329 -0.115 0.000 1.747 56 c CB -0.355 42.054 42.510 -0.168 0.000 2.037 56 c HN 0.161 nan 8.230 nan 0.000 0.503 57 D N 1.306 121.563 120.400 -0.238 0.000 2.349 57 D HA 0.084 4.724 4.640 -0.000 0.000 0.266 57 D C 0.799 177.073 176.300 -0.044 0.000 1.293 57 D CA 0.226 54.185 54.000 -0.067 0.000 0.926 57 D CB 0.209 41.028 40.800 0.033 0.000 1.090 57 D HN 0.341 nan 8.370 nan 0.000 0.502 58 L N 2.978 124.192 121.223 -0.015 0.000 2.558 58 L HA -0.020 4.320 4.340 -0.000 0.000 0.225 58 L C 1.788 178.553 176.870 -0.175 0.000 1.128 58 L CA 0.251 55.044 54.840 -0.077 0.000 0.868 58 L CB 0.041 42.085 42.059 -0.025 0.000 1.006 58 L HN 0.424 nan 8.230 nan 0.000 0.454 59 Q N -0.870 118.828 119.800 -0.171 0.000 2.302 59 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 59 Q C 0.994 176.773 176.000 -0.368 0.000 0.936 59 Q CA 0.303 55.979 55.803 -0.211 0.000 0.886 59 Q CB 0.341 29.004 28.738 -0.125 0.000 0.986 59 Q HN 0.256 nan 8.270 nan 0.000 0.487 60 S N -0.247 115.188 115.700 -0.441 0.000 2.707 60 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 60 S C -0.310 173.841 174.600 -0.748 0.000 1.179 60 S CA -0.521 57.260 58.200 -0.699 0.000 0.992 60 S CB 0.326 62.803 63.200 -1.206 0.000 1.030 60 S HN 0.179 nan 8.310 nan 0.000 0.554 61 Y N 1.127 121.206 120.300 -0.369 0.000 2.774 61 Y HA 0.367 4.916 4.550 -0.000 0.000 0.305 61 Y C 1.450 177.383 175.900 0.056 0.000 1.067 61 Y CA -0.016 58.011 58.100 -0.123 0.000 1.304 61 Y CB -0.374 38.006 38.460 -0.134 0.000 1.209 61 Y HN 0.969 nan 8.280 nan 0.000 0.543 62 G N 0.310 109.299 108.800 0.314 0.000 2.665 62 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.326 62 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.326 62 G C 0.978 176.160 174.900 0.471 0.000 1.231 62 G CA 0.595 45.954 45.100 0.431 0.000 0.992 62 G HN 0.411 nan 8.290 nan 0.000 0.549 63 c N 1.763 120.517 118.600 0.257 0.000 2.509 63 c HA 0.404 4.974 4.570 -0.000 0.000 0.301 63 c C 1.293 175.471 174.090 0.147 0.000 1.317 63 c CA 0.392 56.833 56.329 0.187 0.000 1.667 63 c CB -1.615 40.941 42.510 0.077 0.000 1.717 63 c HN 0.544 nan 8.230 nan 0.000 0.595 64 N N 1.382 120.197 118.700 0.191 0.000 2.571 64 N HA 0.193 4.933 4.740 -0.000 0.000 0.298 64 N C -0.697 174.837 175.510 0.039 0.000 1.671 64 N CA 0.056 53.154 53.050 0.081 0.000 0.900 64 N CB 0.183 38.689 38.487 0.031 0.000 1.365 64 N HN 0.540 nan 8.380 nan 0.000 0.493 65 R N -1.962 118.626 120.500 0.146 0.000 4.160 65 R HA -0.072 4.267 4.340 -0.000 0.000 0.361 65 R C -0.346 175.692 176.300 -0.436 0.000 0.245 65 R CA 0.412 56.503 56.100 -0.016 0.000 1.170 65 R CB -1.335 28.859 30.300 -0.176 0.000 1.206 65 R HN 0.340 nan 8.270 nan 0.000 0.452 66 G N -0.392 107.785 108.800 -1.038 0.000 2.489 66 G HA2 0.579 4.539 3.960 -0.000 0.000 0.305 66 G HA3 0.579 4.539 3.960 -0.000 0.000 0.305 66 G C -2.151 172.066 174.900 -1.138 0.000 1.311 66 G CA -0.853 43.224 45.100 -1.706 0.000 0.813 66 G HN 0.314 nan 8.290 nan 0.000 0.480 67 Y N 0.033 119.975 120.300 -0.596 0.000 2.509 67 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 67 Y C 1.736 177.584 175.900 -0.086 0.000 1.038 67 Y CA -0.647 57.315 58.100 -0.230 0.000 1.089 67 Y CB 2.246 40.576 38.460 -0.217 0.000 1.241 67 Y HN 0.567 nan 8.280 nan 0.000 0.468 68 Q N 0.604 120.451 119.800 0.078 0.000 1.994 68 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 68 Q C 2.150 177.966 176.000 -0.308 0.000 0.976 68 Q CA 1.996 57.767 55.803 -0.053 0.000 0.828 68 Q CB -0.100 28.602 28.738 -0.059 0.000 0.894 68 Q HN 0.881 nan 8.270 nan 0.000 0.432 69 S N 0.534 115.854 115.700 -0.633 0.000 2.370 69 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 69 S C 2.201 176.650 174.600 -0.251 0.000 1.033 69 S CA 1.717 59.537 58.200 -0.633 0.000 1.011 69 S CB -1.092 61.738 63.200 -0.618 0.000 0.852 69 S HN 0.562 nan 8.310 nan 0.000 0.457 70 T N 0.637 115.107 114.554 -0.141 0.000 2.951 70 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 70 T C 1.996 176.728 174.700 0.053 0.000 1.073 70 T CA 1.294 63.361 62.100 -0.056 0.000 1.134 70 T CB -0.782 68.049 68.868 -0.063 0.000 0.884 70 T HN 0.626 nan 8.240 nan 0.000 0.479 71 S N 1.302 117.061 115.700 0.099 0.000 2.425 71 S HA 0.236 4.706 4.470 -0.000 0.000 0.225 71 S C 2.021 176.705 174.600 0.140 0.000 1.024 71 S CA 0.092 58.415 58.200 0.205 0.000 0.951 71 S CB -0.685 62.733 63.200 0.364 0.000 0.796 71 S HN 0.426 nan 8.310 nan 0.000 0.498 72 L N 1.132 122.379 121.223 0.040 0.000 2.109 72 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 72 L C 3.178 180.052 176.870 0.006 0.000 1.086 72 L CA 1.326 56.168 54.840 0.004 0.000 0.760 72 L CB -0.441 41.578 42.059 -0.067 0.000 0.910 72 L HN 0.402 nan 8.230 nan 0.000 0.437 73 Q N -0.479 119.314 119.800 -0.012 0.000 2.119 73 Q HA -0.259 4.081 4.340 -0.000 0.000 0.201 73 Q C 2.199 178.205 176.000 0.009 0.000 0.972 73 Q CA 1.680 57.472 55.803 -0.019 0.000 0.847 73 Q CB -0.200 28.512 28.738 -0.045 0.000 0.903 73 Q HN 0.478 nan 8.270 nan 0.000 0.433 74 Y N 0.835 121.121 120.300 -0.025 0.000 2.081 74 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 74 Y C 2.186 178.077 175.900 -0.016 0.000 1.163 74 Y CA 2.117 60.212 58.100 -0.008 0.000 1.135 74 Y CB -0.444 38.029 38.460 0.022 0.000 0.970 74 Y HN -0.071 nan 8.280 nan 0.000 0.498 75 V N 0.456 120.437 119.914 0.111 0.000 2.343 75 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 75 V C 2.672 178.726 176.094 -0.066 0.000 1.051 75 V CA 1.796 64.107 62.300 0.019 0.000 1.036 75 V CB -1.689 30.168 31.823 0.057 0.000 0.654 75 V HN 0.599 nan 8.190 nan 0.000 0.451 76 A N -0.949 121.839 122.820 -0.052 0.000 1.940 76 A HA -0.291 4.028 4.320 -0.000 0.000 0.219 76 A C 2.164 179.691 177.584 -0.094 0.000 1.176 76 A CA 2.209 54.211 52.037 -0.060 0.000 0.631 76 A CB -0.441 18.532 19.000 -0.046 0.000 0.814 76 A HN 0.522 nan 8.150 nan 0.000 0.446 77 Q N -0.433 119.284 119.800 -0.138 0.000 2.061 77 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 77 Q C 1.250 177.124 176.000 -0.210 0.000 0.967 77 Q CA 2.000 57.705 55.803 -0.164 0.000 0.829 77 Q CB -0.136 28.495 28.738 -0.179 0.000 0.900 77 Q HN 0.800 nan 8.270 nan 0.000 0.450 78 N N -1.005 117.489 118.700 -0.344 0.000 2.220 78 N HA 0.362 5.102 4.740 -0.000 0.000 0.195 78 N C -0.016 175.348 175.510 -0.243 0.000 1.123 78 N CA 0.431 53.274 53.050 -0.344 0.000 0.874 78 N CB 1.344 39.471 38.487 -0.599 0.000 0.995 78 N HN 0.290 nan 8.380 nan 0.000 0.498 79 G N 0.997 109.683 108.800 -0.191 0.000 2.741 79 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.222 79 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.222 79 G C -0.871 173.976 174.900 -0.088 0.000 1.364 79 G CA -0.247 44.775 45.100 -0.130 0.000 0.866 79 G HN 0.244 nan 8.290 nan 0.000 0.555 80 I N -0.847 119.661 120.570 -0.104 0.000 2.918 80 I HA 0.594 4.764 4.170 -0.000 0.000 0.301 80 I C -0.207 175.842 176.117 -0.113 0.000 1.312 80 I CA -1.076 60.208 61.300 -0.027 0.000 1.007 80 I CB 1.896 39.922 38.000 0.044 0.000 1.281 80 I HN 0.829 nan 8.210 nan 0.000 0.440 81 H N 4.570 123.697 119.070 0.096 0.000 2.517 81 H HA 0.516 5.072 4.556 -0.000 0.000 0.346 81 H C -0.616 174.747 175.328 0.060 0.000 1.222 81 H CA -0.455 55.650 56.048 0.095 0.000 1.314 81 H CB 1.189 31.055 29.762 0.173 0.000 1.609 81 H HN 0.361 nan 8.280 nan 0.000 0.571 82 L N 1.506 122.864 121.223 0.226 0.000 2.485 82 L HA 0.030 4.370 4.340 -0.000 0.000 0.275 82 L C 2.060 178.998 176.870 0.113 0.000 1.207 82 L CA 0.205 55.118 54.840 0.122 0.000 0.855 82 L CB 0.492 42.612 42.059 0.103 0.000 1.114 82 L HN 0.672 nan 8.230 nan 0.000 0.485 83 R N 2.596 123.130 120.500 0.056 0.000 2.091 83 R HA -0.201 4.138 4.340 -0.000 0.000 0.238 83 R C 2.016 178.362 176.300 0.076 0.000 1.136 83 R CA 1.755 57.879 56.100 0.040 0.000 0.959 83 R CB -0.141 30.159 30.300 0.001 0.000 0.856 83 R HN 0.889 nan 8.270 nan 0.000 0.437 84 A N 0.816 123.676 122.820 0.067 0.000 1.972 84 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 84 A C 1.751 179.376 177.584 0.069 0.000 1.169 84 A CA 1.267 53.343 52.037 0.064 0.000 0.635 84 A CB -0.175 18.855 19.000 0.050 0.000 0.810 84 A HN 0.167 nan 8.150 nan 0.000 0.446 85 K N -2.106 118.343 120.400 0.080 0.000 2.243 85 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 85 K C -0.461 176.189 176.600 0.083 0.000 1.051 85 K CA 0.585 56.905 56.287 0.056 0.000 0.970 85 K CB -0.033 32.492 32.500 0.041 0.000 0.755 85 K HN 0.464 nan 8.250 nan 0.000 0.465 86 Y N 1.541 121.839 120.300 -0.003 0.000 2.628 86 Y HA 0.303 4.853 4.550 -0.000 0.000 0.354 86 Y C -2.730 173.186 175.900 0.025 0.000 1.061 86 Y CA -3.989 54.110 58.100 -0.002 0.000 1.251 86 Y CB 0.800 39.262 38.460 0.003 0.000 1.098 86 Y HN -0.115 nan 8.280 nan 0.000 0.626 87 P HA -0.004 nan 4.420 nan 0.000 0.268 87 P C -0.888 176.532 177.300 0.200 0.000 1.205 87 P CA 0.289 63.496 63.100 0.178 0.000 0.771 87 P CB 0.510 32.282 31.700 0.120 0.000 0.858 88 Y N 3.027 123.352 120.300 0.041 0.000 2.359 88 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 88 Y C 0.790 176.727 175.900 0.062 0.000 1.143 88 Y CA 0.061 58.182 58.100 0.034 0.000 1.318 88 Y CB 0.511 38.999 38.460 0.047 0.000 1.234 88 Y HN 0.258 nan 8.280 nan 0.000 0.522 89 I N 4.823 125.093 120.570 -0.501 0.000 4.338 89 I HA 0.288 4.458 4.170 -0.000 0.000 0.329 89 I C 1.105 176.914 176.117 -0.514 0.000 1.378 89 I CA 0.745 61.825 61.300 -0.367 0.000 1.170 89 I CB 0.079 37.994 38.000 -0.141 0.000 1.206 89 I HN 0.869 nan 8.210 nan 0.000 0.432 90 A N 0.833 123.010 122.820 -1.072 0.000 2.816 90 A HA -0.283 4.037 4.320 -0.000 0.000 0.270 90 A C 0.492 177.944 177.584 -0.221 0.000 1.413 90 A CA 1.925 53.603 52.037 -0.599 0.000 0.866 90 A CB -2.392 16.437 19.000 -0.285 0.000 1.032 90 A HN 0.514 nan 8.150 nan 0.000 0.642 91 K N -1.166 119.122 120.400 -0.186 0.000 2.527 91 K HA 0.633 4.952 4.320 -0.000 0.000 0.260 91 K C -0.530 176.055 176.600 -0.025 0.000 0.937 91 K CA -0.806 55.444 56.287 -0.062 0.000 0.826 91 K CB 1.206 33.682 32.500 -0.039 0.000 1.359 91 K HN 0.299 nan 8.250 nan 0.000 0.434 92 Q N 2.153 121.966 119.800 0.023 0.000 2.293 92 Q HA 0.069 4.409 4.340 -0.000 0.000 0.263 92 Q C -0.840 175.187 176.000 0.043 0.000 1.002 92 Q CA 0.171 56.004 55.803 0.051 0.000 0.910 92 Q CB 0.967 29.753 28.738 0.080 0.000 1.185 92 Q HN 0.576 nan 8.270 nan 0.000 0.401 93 Q N 0.987 120.820 119.800 0.055 0.000 2.823 93 Q HA 0.421 4.761 4.340 -0.000 0.000 0.230 93 Q C -0.843 175.199 176.000 0.070 0.000 1.026 93 Q CA -0.519 55.319 55.803 0.057 0.000 0.940 93 Q CB 1.571 30.349 28.738 0.066 0.000 1.382 93 Q HN 0.754 nan 8.270 nan 0.000 0.502 94 T N -1.821 112.770 114.554 0.062 0.000 2.869 94 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 94 T C 0.246 175.003 174.700 0.096 0.000 0.987 94 T CA -0.682 61.455 62.100 0.061 0.000 1.109 94 T CB 0.385 69.275 68.868 0.035 0.000 0.932 94 T HN 0.666 nan 8.240 nan 0.000 0.518 95 c N 4.280 122.946 118.600 0.109 0.000 2.601 95 c HA 0.140 4.710 4.570 -0.000 0.000 0.405 95 c C 1.633 175.802 174.090 0.131 0.000 1.441 95 c CA -0.243 56.186 56.329 0.166 0.000 1.555 95 c CB -1.425 41.174 42.510 0.147 0.000 2.450 95 c HN 1.035 nan 8.230 nan 0.000 0.614 96 R N 3.766 124.353 120.500 0.144 0.000 2.393 96 R HA 0.129 4.469 4.340 -0.000 0.000 0.244 96 R C 2.070 178.305 176.300 -0.109 0.000 0.920 96 R CA 0.588 56.597 56.100 -0.152 0.000 1.076 96 R CB 0.029 29.965 30.300 -0.607 0.000 1.119 96 R HN 0.904 nan 8.270 nan 0.000 0.524 97 A N 1.714 124.664 122.820 0.215 0.000 1.915 97 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 97 A C 1.652 179.335 177.584 0.165 0.000 1.198 97 A CA 1.815 54.037 52.037 0.308 0.000 0.647 97 A CB -0.379 18.882 19.000 0.435 0.000 0.825 97 A HN 0.289 nan 8.150 nan 0.000 0.456 98 N N -0.945 117.815 118.700 0.099 0.000 2.270 98 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 98 N C 1.754 177.258 175.510 -0.011 0.000 1.016 98 N CA 1.453 54.538 53.050 0.059 0.000 0.870 98 N CB -0.294 38.221 38.487 0.046 0.000 0.979 98 N HN 0.558 nan 8.380 nan 0.000 0.431 99 Q N 0.007 119.769 119.800 -0.063 0.000 2.331 99 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 99 Q C 2.068 177.965 176.000 -0.171 0.000 0.944 99 Q CA 0.206 55.948 55.803 -0.102 0.000 0.892 99 Q CB -0.005 28.667 28.738 -0.110 0.000 0.983 99 Q HN 0.087 nan 8.270 nan 0.000 0.482 100 V N -1.337 118.412 119.914 -0.274 0.000 2.407 100 V HA 0.067 4.187 4.120 -0.000 0.000 0.245 100 V C 1.322 177.203 176.094 -0.354 0.000 1.041 100 V CA 1.724 63.787 62.300 -0.395 0.000 1.040 100 V CB 0.107 31.565 31.823 -0.607 0.000 0.671 100 V HN 0.487 nan 8.190 nan 0.000 0.455 101 G N -1.672 106.928 108.800 -0.334 0.000 4.553 101 G HA2 0.319 4.279 3.960 -0.000 0.000 0.222 101 G HA3 0.319 4.279 3.960 -0.000 0.000 0.222 101 G C 0.445 175.544 174.900 0.330 0.000 0.795 101 G CA 0.083 45.152 45.100 -0.052 0.000 1.181 101 G HN 1.104 nan 8.290 nan 0.000 0.766 102 G N 1.614 110.641 108.800 0.379 0.000 2.622 102 G HA2 0.201 4.161 3.960 -0.000 0.000 0.173 102 G HA3 0.201 4.161 3.960 -0.000 0.000 0.173 102 G C -1.100 173.911 174.900 0.185 0.000 0.190 102 G CA 0.249 45.546 45.100 0.329 0.000 1.082 102 G HN 0.987 nan 8.290 nan 0.000 0.505 103 P HA -0.198 nan 4.420 nan 0.000 0.242 103 P C 0.538 177.682 177.300 -0.261 0.000 1.044 103 P CA 1.265 64.182 63.100 -0.306 0.000 0.755 103 P CB -0.013 31.610 31.700 -0.128 0.000 0.599 104 K N 1.297 121.512 120.400 -0.308 0.000 2.431 104 K HA 0.209 4.529 4.320 -0.000 0.000 0.213 104 K C 0.232 176.787 176.600 -0.074 0.000 1.258 104 K CA 0.134 56.346 56.287 -0.125 0.000 0.845 104 K CB 0.607 33.078 32.500 -0.049 0.000 1.498 104 K HN 0.152 nan 8.250 nan 0.000 0.451 105 V N 2.467 122.335 119.914 -0.076 0.000 2.435 105 V HA 0.333 4.453 4.120 -0.000 0.000 0.290 105 V C -0.660 175.399 176.094 -0.059 0.000 1.030 105 V CA -0.581 61.691 62.300 -0.046 0.000 0.881 105 V CB 1.470 33.275 31.823 -0.030 0.000 0.983 105 V HN 0.138 nan 8.190 nan 0.000 0.445 106 K N 2.258 122.629 120.400 -0.048 0.000 2.426 106 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 106 K C -0.330 176.249 176.600 -0.034 0.000 0.941 106 K CA -0.477 55.780 56.287 -0.051 0.000 0.808 106 K CB 2.298 34.762 32.500 -0.061 0.000 1.265 106 K HN 0.877 nan 8.250 nan 0.000 0.432 107 T N -1.383 113.152 114.554 -0.032 0.000 2.841 107 T HA 0.376 4.726 4.350 -0.000 0.000 0.276 107 T C 0.403 175.090 174.700 -0.022 0.000 1.003 107 T CA -0.743 61.347 62.100 -0.018 0.000 0.995 107 T CB 0.924 69.787 68.868 -0.007 0.000 1.260 107 T HN 0.738 nan 8.240 nan 0.000 0.581 108 N N -1.062 117.631 118.700 -0.012 0.000 2.118 108 N HA 0.340 5.080 4.740 -0.000 0.000 0.226 108 N C 0.513 176.015 175.510 -0.014 0.000 1.305 108 N CA -0.554 52.487 53.050 -0.016 0.000 0.890 108 N CB 1.497 39.978 38.487 -0.009 0.000 1.118 108 N HN 0.915 nan 8.380 nan 0.000 0.511 109 G N 0.336 109.130 108.800 -0.009 0.000 2.548 109 G HA2 0.501 4.461 3.960 -0.000 0.000 0.301 109 G HA3 0.501 4.461 3.960 -0.000 0.000 0.301 109 G C -2.129 172.755 174.900 -0.026 0.000 1.349 109 G CA -0.473 44.618 45.100 -0.015 0.000 0.792 109 G HN 0.223 nan 8.290 nan 0.000 0.481 110 V N -0.480 119.401 119.914 -0.055 0.000 2.752 110 V HA 0.874 4.994 4.120 -0.000 0.000 0.302 110 V C -0.146 175.832 176.094 -0.195 0.000 1.133 110 V CA 0.482 62.719 62.300 -0.104 0.000 0.919 110 V CB 1.542 33.325 31.823 -0.067 0.000 1.026 110 V HN 1.757 nan 8.190 nan 0.000 0.429 111 G N 4.824 113.282 108.800 -0.571 0.000 2.420 111 G HA2 0.703 4.663 3.960 -0.000 0.000 0.331 111 G HA3 0.703 4.663 3.960 -0.000 0.000 0.331 111 G C -1.100 173.301 174.900 -0.831 0.000 1.168 111 G CA -0.981 43.597 45.100 -0.870 0.000 0.936 111 G HN 1.024 nan 8.290 nan 0.000 0.479 112 R N 1.992 122.213 120.500 -0.464 0.000 2.437 112 R HA 0.519 4.859 4.340 -0.000 0.000 0.310 112 R C -0.569 175.587 176.300 -0.240 0.000 0.955 112 R CA -0.530 55.208 56.100 -0.604 0.000 0.851 112 R CB 1.627 31.482 30.300 -0.742 0.000 1.161 112 R HN 0.322 nan 8.270 nan 0.000 0.446 113 V N 4.003 123.840 119.914 -0.129 0.000 2.811 113 V HA 0.002 4.122 4.120 -0.000 0.000 0.302 113 V C 0.616 176.665 176.094 -0.075 0.000 1.063 113 V CA -0.123 62.177 62.300 -0.000 0.000 1.088 113 V CB 1.263 33.101 31.823 0.025 0.000 0.982 113 V HN 0.781 nan 8.190 nan 0.000 0.485 114 Q N 2.930 122.698 119.800 -0.053 0.000 2.274 114 Q HA 0.074 4.414 4.340 -0.000 0.000 0.280 114 Q C 0.431 176.393 176.000 -0.063 0.000 1.047 114 Q CA -0.037 55.731 55.803 -0.059 0.000 0.907 114 Q CB 0.747 29.453 28.738 -0.053 0.000 1.171 114 Q HN 0.967 nan 8.270 nan 0.000 0.381 115 S N 4.277 119.947 115.700 -0.049 0.000 2.585 115 S HA 0.084 4.554 4.470 -0.000 0.000 0.273 115 S C 0.048 174.647 174.600 -0.000 0.000 1.339 115 S CA -0.047 58.141 58.200 -0.020 0.000 1.028 115 S CB 0.475 63.669 63.200 -0.010 0.000 0.906 115 S HN 0.883 nan 8.310 nan 0.000 0.528 116 N N 1.364 120.098 118.700 0.057 0.000 2.738 116 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 116 N C -1.043 174.469 175.510 0.003 0.000 1.047 116 N CA 1.174 54.288 53.050 0.106 0.000 0.707 116 N CB -1.772 36.761 38.487 0.078 0.000 0.937 116 N HN 0.766 nan 8.380 nan 0.000 0.545 117 N N -0.152 118.442 118.700 -0.176 0.000 2.572 117 N HA 0.041 4.781 4.740 -0.000 0.000 0.287 117 N C 0.688 175.853 175.510 -0.574 0.000 1.136 117 N CA -0.302 52.580 53.050 -0.280 0.000 0.900 117 N CB 1.102 39.494 38.487 -0.159 0.000 1.484 117 N HN 0.306 nan 8.380 nan 0.000 0.526 118 E N 3.110 122.872 120.200 -0.731 0.000 2.065 118 E HA -0.200 4.150 4.350 -0.000 0.000 0.201 118 E C 1.449 177.806 176.600 -0.404 0.000 1.016 118 E CA 2.232 58.194 56.400 -0.731 0.000 0.818 118 E CB -0.324 29.173 29.700 -0.338 0.000 0.749 118 E HN 0.759 nan 8.360 nan 0.000 0.453 119 G N 0.305 108.942 108.800 -0.270 0.000 2.491 119 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 119 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 119 G C 1.786 176.576 174.900 -0.184 0.000 1.180 119 G CA 1.276 46.257 45.100 -0.198 0.000 0.774 119 G HN 0.371 nan 8.290 nan 0.000 0.562 120 S N 0.425 116.020 115.700 -0.175 0.000 2.382 120 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 120 S C 2.156 176.673 174.600 -0.137 0.000 1.027 120 S CA 1.130 59.248 58.200 -0.138 0.000 0.991 120 S CB -0.318 62.813 63.200 -0.115 0.000 0.823 120 S HN 0.239 nan 8.310 nan 0.000 0.469 121 L N 1.545 122.662 121.223 -0.176 0.000 2.046 121 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 121 L C 1.861 178.677 176.870 -0.090 0.000 1.077 121 L CA 1.548 56.318 54.840 -0.116 0.000 0.747 121 L CB -0.763 41.212 42.059 -0.140 0.000 0.896 121 L HN 0.160 nan 8.230 nan 0.000 0.432 122 L N -0.349 120.756 121.223 -0.196 0.000 2.017 122 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 122 L C 2.397 179.218 176.870 -0.083 0.000 1.073 122 L CA 1.863 56.518 54.840 -0.308 0.000 0.745 122 L CB -1.817 39.880 42.059 -0.604 0.000 0.894 122 L HN 0.444 nan 8.230 nan 0.000 0.432 123 N N -0.376 118.282 118.700 -0.071 0.000 2.149 123 N HA -0.174 4.565 4.740 -0.000 0.000 0.188 123 N C 1.726 177.258 175.510 0.038 0.000 1.019 123 N CA 1.393 54.454 53.050 0.017 0.000 0.857 123 N CB 0.023 38.476 38.487 -0.058 0.000 0.997 123 N HN 0.344 nan 8.380 nan 0.000 0.426 124 A N -0.078 122.706 122.820 -0.060 0.000 1.970 124 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 124 A C 2.168 179.796 177.584 0.073 0.000 1.170 124 A CA 0.647 52.594 52.037 -0.149 0.000 0.645 124 A CB -0.437 18.438 19.000 -0.207 0.000 0.816 124 A HN 0.359 nan 8.150 nan 0.000 0.447 125 I N -0.140 120.552 120.570 0.203 0.000 2.353 125 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 125 I C 2.846 179.306 176.117 0.572 0.000 1.119 125 I CA 0.886 62.418 61.300 0.386 0.000 1.417 125 I CB -0.281 37.987 38.000 0.447 0.000 1.078 125 I HN 0.324 nan 8.210 nan 0.000 0.421 126 A N -0.103 123.018 122.820 0.501 0.000 2.084 126 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 126 A C 2.007 179.842 177.584 0.419 0.000 1.161 126 A CA 1.605 53.893 52.037 0.419 0.000 0.653 126 A CB -0.910 18.292 19.000 0.337 0.000 0.802 126 A HN 0.540 nan 8.150 nan 0.000 0.457 127 H N -1.678 117.572 119.070 0.300 0.000 2.639 127 H HA 0.138 4.694 4.556 0.000 0.000 0.267 127 H C 0.506 175.887 175.328 0.088 0.000 0.958 127 H CA 0.836 57.010 56.048 0.210 0.000 1.221 127 H CB 0.397 30.153 29.762 -0.009 0.000 1.446 127 H HN 0.847 nan 8.280 nan 0.000 0.512 128 Q N -0.432 119.413 119.800 0.075 0.000 3.083 128 Q HA 0.238 4.578 4.340 -0.000 0.000 0.310 128 Q C -3.449 172.292 176.000 -0.431 0.000 0.880 128 Q CA -1.792 53.626 55.803 -0.641 0.000 0.809 128 Q CB 1.273 29.793 28.738 -0.362 0.000 1.596 128 Q HN -0.182 nan 8.270 nan 0.000 0.487 129 P HA 0.200 nan 4.420 nan 0.000 0.271 129 P C -0.935 176.353 177.300 -0.020 0.000 1.216 129 P CA -0.044 62.933 63.100 -0.206 0.000 0.771 129 P CB 0.819 32.395 31.700 -0.207 0.000 0.864 130 V N 2.357 122.322 119.914 0.085 0.000 2.715 130 V HA 0.393 4.513 4.120 -0.000 0.000 0.310 130 V C 0.307 176.484 176.094 0.139 0.000 1.054 130 V CA -0.588 61.801 62.300 0.148 0.000 0.928 130 V CB 1.990 33.913 31.823 0.166 0.000 1.007 130 V HN 0.459 nan 8.190 nan 0.000 0.437 131 S N 3.133 118.930 115.700 0.161 0.000 2.439 131 S HA 0.603 5.073 4.470 -0.000 0.000 0.282 131 S C -0.593 174.097 174.600 0.149 0.000 1.170 131 S CA -0.322 57.959 58.200 0.136 0.000 1.054 131 S CB 0.454 63.745 63.200 0.152 0.000 0.956 131 S HN 0.492 nan 8.310 nan 0.000 0.490 132 V N 4.916 124.893 119.914 0.105 0.000 3.019 132 V HA 0.664 4.784 4.120 -0.000 0.000 0.317 132 V C -0.104 176.024 176.094 0.056 0.000 1.094 132 V CA -0.764 61.597 62.300 0.103 0.000 1.000 132 V CB 2.098 33.991 31.823 0.117 0.000 1.060 132 V HN 0.668 nan 8.190 nan 0.000 0.443 133 V N 2.922 122.873 119.914 0.062 0.000 2.715 133 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 133 V C -0.939 175.162 176.094 0.011 0.000 1.054 133 V CA -0.162 62.154 62.300 0.027 0.000 0.928 133 V CB 2.103 33.962 31.823 0.061 0.000 1.007 133 V HN 0.851 nan 8.190 nan 0.000 0.437 134 V N 2.343 122.239 119.914 -0.030 0.000 3.178 134 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 134 V C -0.681 175.325 176.094 -0.147 0.000 1.262 134 V CA -0.911 61.347 62.300 -0.070 0.000 1.030 134 V CB 1.784 33.549 31.823 -0.097 0.000 1.074 134 V HN 0.936 nan 8.190 nan 0.000 0.438 135 E N 1.443 121.539 120.200 -0.173 0.000 2.152 135 E HA 0.414 4.764 4.350 -0.000 0.000 0.285 135 E C 0.624 176.935 176.600 -0.480 0.000 1.043 135 E CA 0.345 56.631 56.400 -0.190 0.000 0.839 135 E CB 1.530 31.186 29.700 -0.073 0.000 1.069 135 E HN 0.999 nan 8.360 nan 0.000 0.399 136 S N 3.066 118.444 115.700 -0.536 0.000 2.523 136 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 136 S C 1.743 176.270 174.600 -0.122 0.000 0.996 136 S CA 0.226 57.949 58.200 -0.794 0.000 0.921 136 S CB 0.572 63.393 63.200 -0.632 0.000 0.829 136 S HN 0.495 nan 8.310 nan 0.000 0.495 137 A N 2.259 125.043 122.820 -0.060 0.000 1.917 137 A HA 0.249 4.569 4.320 -0.000 0.000 0.219 137 A C 1.633 179.275 177.584 0.096 0.000 1.182 137 A CA 1.231 53.284 52.037 0.027 0.000 0.633 137 A CB -1.714 17.293 19.000 0.013 0.000 0.819 137 A HN 0.755 nan 8.150 nan 0.000 0.448 138 G N -2.045 106.839 108.800 0.139 0.000 2.647 138 G HA2 0.204 4.163 3.960 -0.000 0.000 0.234 138 G HA3 0.204 4.163 3.960 -0.000 0.000 0.234 138 G C 0.693 175.748 174.900 0.258 0.000 1.252 138 G CA 0.028 45.250 45.100 0.204 0.000 0.846 138 G HN 0.465 nan 8.290 nan 0.000 0.589 139 R N -0.442 120.189 120.500 0.218 0.000 2.153 139 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 139 R C 1.634 178.099 176.300 0.275 0.000 1.072 139 R CA 1.031 57.257 56.100 0.209 0.000 0.990 139 R CB 0.137 30.522 30.300 0.142 0.000 0.889 139 R HN 0.541 nan 8.270 nan 0.000 0.452 140 D N -0.595 120.014 120.400 0.350 0.000 2.194 140 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 140 D C 1.274 177.885 176.300 0.519 0.000 0.964 140 D CA 0.849 55.126 54.000 0.460 0.000 0.846 140 D CB -0.019 41.092 40.800 0.518 0.000 0.962 140 D HN 0.119 nan 8.370 nan 0.000 0.490 141 F N 1.408 121.558 119.950 0.333 0.000 2.187 141 F HA -0.064 4.463 4.527 -0.000 0.000 0.295 141 F C 2.391 178.445 175.800 0.423 0.000 1.091 141 F CA 1.078 59.111 58.000 0.054 0.000 1.308 141 F CB -0.028 39.036 39.000 0.108 0.000 1.030 141 F HN -0.162 nan 8.300 nan 0.000 0.487 142 Q N 0.280 120.461 119.800 0.634 0.000 2.050 142 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 142 Q C 0.807 177.098 176.000 0.485 0.000 0.980 142 Q CA 1.866 58.015 55.803 0.577 0.000 0.840 142 Q CB -0.293 28.641 28.738 0.327 0.000 0.898 142 Q HN 0.397 nan 8.270 nan 0.000 0.424 143 N N 0.004 118.880 118.700 0.292 0.000 2.276 143 N HA -0.013 4.727 4.740 -0.000 0.000 0.212 143 N C -0.727 174.778 175.510 -0.008 0.000 1.127 143 N CA -0.087 53.047 53.050 0.141 0.000 0.834 143 N CB 0.159 38.709 38.487 0.105 0.000 1.014 143 N HN 0.260 nan 8.380 nan 0.000 0.491 144 Y N 2.423 122.608 120.300 -0.191 0.000 2.632 144 Y HA -0.018 4.532 4.550 -0.000 0.000 0.329 144 Y C 0.787 176.264 175.900 -0.705 0.000 1.174 144 Y CA 0.572 58.396 58.100 -0.460 0.000 1.469 144 Y CB 0.610 38.601 38.460 -0.783 0.000 1.242 144 Y HN -0.235 nan 8.280 nan 0.000 0.540 145 K N 4.607 124.270 120.400 -1.228 0.000 2.520 145 K HA 0.392 4.712 4.320 -0.000 0.000 0.206 145 K C -0.428 175.518 176.600 -1.091 0.000 1.122 145 K CA 0.444 56.102 56.287 -1.048 0.000 1.045 145 K CB 0.812 33.002 32.500 -0.517 0.000 0.932 145 K HN 0.862 nan 8.250 nan 0.000 0.571 146 G N -0.500 107.324 108.800 -1.627 0.000 2.351 146 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 146 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 146 G C -0.249 174.523 174.900 -0.214 0.000 1.685 146 G CA 0.245 44.891 45.100 -0.757 0.000 0.936 146 G HN 0.394 nan 8.290 nan 0.000 0.714 147 G N -0.503 108.317 108.800 0.034 0.000 2.526 147 G HA2 0.178 4.138 3.960 -0.000 0.000 0.250 147 G HA3 0.178 4.138 3.960 -0.000 0.000 0.250 147 G C -0.342 174.678 174.900 0.200 0.000 1.289 147 G CA -0.331 44.831 45.100 0.103 0.000 0.947 147 G HN 1.388 nan 8.290 nan 0.000 0.517 148 I N 0.783 121.431 120.570 0.131 0.000 2.281 148 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 148 I C 0.290 176.524 176.117 0.193 0.000 1.085 148 I CA -0.321 61.057 61.300 0.130 0.000 1.257 148 I CB 0.592 38.657 38.000 0.110 0.000 1.430 148 I HN 0.395 nan 8.210 nan 0.000 0.489 149 F N 6.249 126.194 119.950 -0.009 0.000 2.504 149 F HA -0.007 4.520 4.527 -0.000 0.000 0.365 149 F C 1.339 177.153 175.800 0.023 0.000 1.140 149 F CA 0.291 58.274 58.000 -0.028 0.000 1.077 149 F CB 0.349 39.214 39.000 -0.226 0.000 1.106 149 F HN 0.459 nan 8.300 nan 0.000 0.578 150 E N 2.951 123.001 120.200 -0.249 0.000 2.230 150 E HA 0.259 4.609 4.350 -0.000 0.000 0.192 150 E C 1.234 177.590 176.600 -0.408 0.000 0.987 150 E CA 0.933 57.205 56.400 -0.214 0.000 0.841 150 E CB -0.016 29.598 29.700 -0.144 0.000 0.783 150 E HN 0.908 nan 8.360 nan 0.000 0.481 151 G N -1.016 107.205 108.800 -0.966 0.000 2.255 151 G HA2 0.077 4.037 3.960 -0.000 0.000 0.216 151 G HA3 0.077 4.037 3.960 -0.000 0.000 0.216 151 G C -0.563 173.939 174.900 -0.663 0.000 1.307 151 G CA -0.271 44.223 45.100 -1.011 0.000 1.162 151 G HN 0.365 nan 8.290 nan 0.000 0.494 152 S N -1.540 114.025 115.700 -0.226 0.000 4.103 152 S HA 0.243 4.713 4.470 -0.000 0.000 0.440 152 S C -0.214 174.450 174.600 0.106 0.000 0.807 152 S CA 0.785 58.968 58.200 -0.028 0.000 1.028 152 S CB -1.772 61.431 63.200 0.005 0.000 0.663 152 S HN 2.429 nan 8.310 nan 0.000 0.646 153 c N 0.342 118.997 118.600 0.092 0.000 3.086 153 c HA 1.011 5.581 4.570 -0.000 0.000 0.311 153 c C 1.220 175.352 174.090 0.070 0.000 1.260 153 c CA -0.046 56.371 56.329 0.147 0.000 1.426 153 c CB 0.939 43.605 42.510 0.259 0.000 1.826 153 c HN 0.873 nan 8.230 nan 0.000 0.474 154 G N 0.659 109.492 108.800 0.055 0.000 2.695 154 G HA2 0.614 4.574 3.960 -0.000 0.000 0.213 154 G HA3 0.614 4.574 3.960 -0.000 0.000 0.213 154 G C 0.493 175.406 174.900 0.021 0.000 1.406 154 G CA 0.376 45.494 45.100 0.030 0.000 1.049 154 G HN 1.341 nan 8.290 nan 0.000 0.573 155 T N -1.900 112.661 114.554 0.012 0.000 3.182 155 T HA 0.221 4.571 4.350 -0.000 0.000 0.277 155 T C 0.623 175.326 174.700 0.006 0.000 1.013 155 T CA -0.302 61.802 62.100 0.006 0.000 0.900 155 T CB 0.021 68.892 68.868 0.005 0.000 1.098 155 T HN 0.502 nan 8.240 nan 0.000 0.543 156 K N 2.648 123.051 120.400 0.005 0.000 2.307 156 K HA 0.359 4.679 4.320 -0.000 0.000 0.240 156 K C 0.439 177.036 176.600 -0.006 0.000 1.214 156 K CA -0.505 55.785 56.287 0.004 0.000 1.149 156 K CB -0.333 32.170 32.500 0.006 0.000 1.668 156 K HN 0.327 nan 8.250 nan 0.000 0.314 157 V N 0.417 120.328 119.914 -0.004 0.000 2.975 157 V HA -0.099 4.021 4.120 -0.000 0.000 0.300 157 V C 0.013 176.106 176.094 -0.001 0.000 1.186 157 V CA 0.496 62.790 62.300 -0.010 0.000 1.311 157 V CB 0.202 32.031 31.823 0.010 0.000 0.917 157 V HN 0.877 nan 8.190 nan 0.000 0.512 158 D N -0.174 120.227 120.400 0.003 0.000 2.682 158 D HA 0.190 4.830 4.640 -0.000 0.000 0.291 158 D C -0.292 176.077 176.300 0.114 0.000 1.585 158 D CA 0.105 54.125 54.000 0.033 0.000 0.845 158 D CB -0.823 39.984 40.800 0.012 0.000 1.323 158 D HN 0.930 nan 8.370 nan 0.000 0.438 159 H N 0.446 119.479 119.070 -0.061 0.000 3.087 159 H HA 0.709 5.265 4.556 -0.000 0.000 0.348 159 H C -1.646 173.650 175.328 -0.054 0.000 1.092 159 H CA -0.430 55.578 56.048 -0.066 0.000 1.285 159 H CB 1.843 31.504 29.762 -0.168 0.000 1.875 159 H HN 0.155 nan 8.280 nan 0.000 0.512 160 A N 4.331 126.929 122.820 -0.370 0.000 2.260 160 A HA 0.666 4.986 4.320 -0.000 0.000 0.314 160 A C -0.420 176.885 177.584 -0.465 0.000 1.257 160 A CA 0.111 51.995 52.037 -0.255 0.000 0.871 160 A CB -0.080 18.900 19.000 -0.034 0.000 1.166 160 A HN 0.739 nan 8.150 nan 0.000 0.522 161 V N -0.105 119.638 119.914 -0.285 0.000 3.164 161 V HA 0.873 4.993 4.120 -0.000 0.000 0.313 161 V C -0.225 175.832 176.094 -0.063 0.000 1.188 161 V CA -0.743 61.418 62.300 -0.232 0.000 1.058 161 V CB 1.575 33.277 31.823 -0.202 0.000 1.110 161 V HN 0.651 nan 8.190 nan 0.000 0.453 162 T N 1.795 116.340 114.554 -0.015 0.000 2.809 162 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 162 T C -0.010 174.767 174.700 0.129 0.000 1.015 162 T CA 0.258 62.393 62.100 0.057 0.000 0.954 162 T CB 0.997 69.893 68.868 0.047 0.000 0.950 162 T HN 1.297 nan 8.240 nan 0.000 0.450 163 A N 2.959 125.873 122.820 0.156 0.000 2.444 163 A HA 0.406 4.725 4.320 -0.000 0.000 0.287 163 A C 1.370 179.111 177.584 0.261 0.000 1.195 163 A CA -0.522 51.645 52.037 0.216 0.000 0.858 163 A CB -0.410 18.720 19.000 0.216 0.000 1.117 163 A HN 0.997 nan 8.150 nan 0.000 0.521 164 V N 0.908 121.005 119.914 0.305 0.000 3.621 164 V HA 0.629 4.749 4.120 -0.000 0.000 0.285 164 V C 0.653 176.994 176.094 0.411 0.000 1.346 164 V CA 0.578 63.111 62.300 0.389 0.000 1.104 164 V CB -0.772 31.259 31.823 0.347 0.000 0.913 164 V HN 1.411 nan 8.190 nan 0.000 0.432 165 G N -0.163 108.810 108.800 0.289 0.000 2.349 165 G HA2 0.565 4.525 3.960 -0.000 0.000 0.294 165 G HA3 0.565 4.525 3.960 -0.000 0.000 0.294 165 G C -1.636 173.354 174.900 0.150 0.000 1.380 165 G CA -0.123 45.030 45.100 0.088 0.000 0.811 165 G HN 1.027 nan 8.290 nan 0.000 0.519 166 Y N -2.386 117.914 120.300 -0.000 0.000 2.713 166 Y HA 0.896 5.446 4.550 0.000 0.000 0.335 166 Y C 0.203 175.849 175.900 -0.424 0.000 1.222 166 Y CA -0.690 57.297 58.100 -0.187 0.000 1.061 166 Y CB 1.144 39.533 38.460 -0.117 0.000 1.314 166 Y HN 1.921 nan 8.280 nan 0.000 0.453 167 G N 1.022 109.399 108.800 -0.705 0.000 2.348 167 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 167 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 167 G C -2.262 172.290 174.900 -0.579 0.000 1.258 167 G CA -1.307 43.470 45.100 -0.538 0.000 0.868 167 G HN 0.529 nan 8.290 nan 0.000 0.488 168 K N -0.398 119.886 120.400 -0.193 0.000 2.501 168 K HA 0.788 5.108 4.320 -0.000 0.000 0.252 168 K C -1.070 175.635 176.600 0.175 0.000 0.934 168 K CA -0.514 55.778 56.287 0.009 0.000 0.797 168 K CB 1.992 34.500 32.500 0.014 0.000 1.270 168 K HN 0.801 nan 8.250 nan 0.000 0.431 169 S N 1.451 117.297 115.700 0.243 0.000 2.750 169 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 169 S C 0.062 174.738 174.600 0.126 0.000 1.165 169 S CA 0.217 58.532 58.200 0.192 0.000 1.047 169 S CB 0.571 63.912 63.200 0.235 0.000 1.056 169 S HN 1.039 nan 8.310 nan 0.000 0.481 170 G N 2.712 111.560 108.800 0.080 0.000 2.198 170 G HA2 0.112 4.072 3.960 -0.000 0.000 0.257 170 G HA3 0.112 4.072 3.960 -0.000 0.000 0.257 170 G C 1.388 176.322 174.900 0.057 0.000 1.042 170 G CA 0.907 46.042 45.100 0.058 0.000 0.791 170 G HN 2.343 nan 8.290 nan 0.000 0.502 171 G N -1.395 107.440 108.800 0.057 0.000 2.284 171 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.230 171 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.230 171 G C 0.381 175.315 174.900 0.058 0.000 1.021 171 G CA 0.865 45.994 45.100 0.048 0.000 0.619 171 G HN 1.218 nan 8.290 nan 0.000 0.510 172 K N 0.988 121.438 120.400 0.084 0.000 2.138 172 K HA 0.587 4.907 4.320 -0.000 0.000 0.263 172 K C 0.543 177.219 176.600 0.126 0.000 0.965 172 K CA -0.197 56.151 56.287 0.102 0.000 0.868 172 K CB 1.965 34.537 32.500 0.120 0.000 1.083 172 K HN 0.317 nan 8.250 nan 0.000 0.443 173 G N 1.707 110.558 108.800 0.086 0.000 2.448 173 G HA2 0.454 4.414 3.960 -0.000 0.000 0.285 173 G HA3 0.454 4.414 3.960 -0.000 0.000 0.285 173 G C -1.054 173.905 174.900 0.098 0.000 1.176 173 G CA -0.250 44.865 45.100 0.025 0.000 0.852 173 G HN 0.633 nan 8.290 nan 0.000 0.530 174 Y N -0.845 119.537 120.300 0.136 0.000 2.655 174 Y HA 0.733 5.282 4.550 -0.000 0.000 0.336 174 Y C -1.229 174.785 175.900 0.191 0.000 1.154 174 Y CA -2.177 56.008 58.100 0.141 0.000 1.055 174 Y CB 1.227 39.757 38.460 0.116 0.000 1.295 174 Y HN 0.346 nan 8.280 nan 0.000 0.465 175 I N 3.223 124.037 120.570 0.405 0.000 2.406 175 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 175 I C -0.902 175.485 176.117 0.449 0.000 0.999 175 I CA -0.950 60.571 61.300 0.367 0.000 1.124 175 I CB 1.365 39.538 38.000 0.288 0.000 1.289 175 I HN 0.674 nan 8.210 nan 0.000 0.441 176 L N 8.435 129.921 121.223 0.439 0.000 2.278 176 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 176 L C -0.577 176.478 176.870 0.309 0.000 1.072 176 L CA 0.428 55.477 54.840 0.349 0.000 0.819 176 L CB 0.168 42.404 42.059 0.296 0.000 1.176 176 L HN 0.394 nan 8.230 nan 0.000 0.435 177 I N 5.024 125.779 120.570 0.308 0.000 2.509 177 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 177 I C -0.252 176.056 176.117 0.318 0.000 1.020 177 I CA -0.778 60.689 61.300 0.278 0.000 1.088 177 I CB 1.778 39.888 38.000 0.184 0.000 1.267 177 I HN 0.538 nan 8.210 nan 0.000 0.430 178 K N 5.242 125.767 120.400 0.208 0.000 2.262 178 K HA 0.265 4.585 4.320 -0.000 0.000 0.282 178 K C -0.671 175.822 176.600 -0.178 0.000 1.066 178 K CA -0.402 55.829 56.287 -0.094 0.000 0.901 178 K CB 0.665 33.174 32.500 0.014 0.000 1.089 178 K HN 0.479 nan 8.250 nan 0.000 0.476 179 N N 1.005 119.532 118.700 -0.288 0.000 2.482 179 N HA 0.165 4.905 4.740 -0.000 0.000 0.279 179 N C -0.716 174.564 175.510 -0.382 0.000 1.182 179 N CA -0.492 52.317 53.050 -0.401 0.000 0.969 179 N CB 1.481 39.581 38.487 -0.644 0.000 1.201 179 N HN 0.501 nan 8.380 nan 0.000 0.523 180 S N 0.395 115.827 115.700 -0.448 0.000 2.457 180 S HA 0.272 4.741 4.470 -0.000 0.000 0.237 180 S C -0.483 174.003 174.600 -0.189 0.000 1.213 180 S CA -0.684 57.326 58.200 -0.316 0.000 1.218 180 S CB -0.506 62.488 63.200 -0.343 0.000 0.922 180 S HN 0.542 nan 8.310 nan 0.000 0.488 181 W N 2.064 123.146 121.300 -0.364 0.000 2.771 181 W HA 0.594 5.254 4.660 -0.000 0.000 0.412 181 W C 1.070 177.340 176.519 -0.414 0.000 0.965 181 W CA -0.569 56.563 57.345 -0.356 0.000 2.045 181 W CB -0.342 28.843 29.460 -0.458 0.000 1.176 181 W HN 0.758 nan 8.180 nan 0.000 0.634 182 G N 1.932 110.467 108.800 -0.443 0.000 2.781 182 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.683 182 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.683 182 G C -1.216 173.590 174.900 -0.156 0.000 1.390 182 G CA -0.445 44.235 45.100 -0.700 0.000 0.850 182 G HN -0.095 nan 8.290 nan 0.000 0.557 183 P HA 0.043 nan 4.420 nan 0.000 0.233 183 P C 1.519 178.874 177.300 0.092 0.000 1.167 183 P CA 1.606 64.733 63.100 0.045 0.000 0.770 183 P CB -0.041 31.695 31.700 0.059 0.000 0.837 184 G N -1.565 107.307 108.800 0.119 0.000 3.124 184 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.212 184 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.212 184 G C -0.426 174.582 174.900 0.180 0.000 1.181 184 G CA -0.268 44.909 45.100 0.129 0.000 0.803 184 G HN 0.252 nan 8.290 nan 0.000 0.529 185 W N 0.271 121.581 121.300 0.016 0.000 2.689 185 W HA 0.531 5.191 4.660 -0.000 0.000 0.340 185 W C 0.923 177.442 176.519 -0.000 0.000 1.060 185 W CA 0.301 57.668 57.345 0.037 0.000 1.218 185 W CB 1.359 30.900 29.460 0.134 0.000 1.410 185 W HN 0.484 nan 8.180 nan 0.000 0.528 186 G N 2.920 111.139 108.800 -0.968 0.000 2.574 186 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 186 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 186 G C -0.168 174.509 174.900 -0.371 0.000 1.300 186 G CA 0.281 44.836 45.100 -0.908 0.000 0.944 186 G HN 0.722 nan 8.290 nan 0.000 0.551 187 E N 2.050 122.158 120.200 -0.153 0.000 1.999 187 E HA 0.204 4.554 4.350 -0.000 0.000 0.296 187 E C 0.348 177.016 176.600 0.114 0.000 1.187 187 E CA 0.240 56.625 56.400 -0.026 0.000 1.229 187 E CB -0.465 29.256 29.700 0.036 0.000 1.131 187 E HN 0.464 nan 8.360 nan 0.000 0.478 188 N N 1.373 120.115 118.700 0.071 0.000 2.758 188 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 188 N C 0.665 176.267 175.510 0.153 0.000 1.076 188 N CA 1.113 54.239 53.050 0.126 0.000 0.696 188 N CB -1.436 37.149 38.487 0.165 0.000 0.979 188 N HN 0.795 nan 8.380 nan 0.000 0.550 189 G N -2.406 106.478 108.800 0.140 0.000 2.176 189 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.253 189 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.253 189 G C -0.155 174.739 174.900 -0.011 0.000 0.979 189 G CA 0.555 45.709 45.100 0.091 0.000 0.641 189 G HN 0.453 nan 8.290 nan 0.000 0.530 190 Y N -0.467 119.969 120.300 0.227 0.000 2.496 190 Y HA 0.798 5.348 4.550 0.000 0.000 0.331 190 Y C 0.461 176.493 175.900 0.221 0.000 1.140 190 Y CA -0.878 57.342 58.100 0.199 0.000 1.166 190 Y CB 1.723 40.247 38.460 0.106 0.000 1.249 190 Y HN 0.258 nan 8.280 nan 0.000 0.479 191 I N 1.950 122.716 120.570 0.328 0.000 2.607 191 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 191 I C -1.334 174.809 176.117 0.043 0.000 1.129 191 I CA -0.811 60.516 61.300 0.045 0.000 1.042 191 I CB 1.297 39.112 38.000 -0.309 0.000 1.242 191 I HN 0.586 nan 8.210 nan 0.000 0.421 192 R N 8.004 128.495 120.500 -0.014 0.000 2.215 192 R HA 0.585 4.925 4.340 -0.000 0.000 0.336 192 R C -0.960 175.387 176.300 0.077 0.000 0.996 192 R CA -0.515 55.597 56.100 0.019 0.000 0.847 192 R CB 1.074 31.222 30.300 -0.254 0.000 1.127 192 R HN 0.529 nan 8.270 nan 0.000 0.465 193 I N 2.605 123.280 120.570 0.175 0.000 2.392 193 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 193 I C 0.887 177.141 176.117 0.227 0.000 0.985 193 I CA -0.984 60.440 61.300 0.206 0.000 1.221 193 I CB 1.301 39.431 38.000 0.217 0.000 1.366 193 I HN 0.326 nan 8.210 nan 0.000 0.467 194 R N 5.306 125.916 120.500 0.184 0.000 2.640 194 R HA 0.063 4.403 4.340 -0.000 0.000 0.270 194 R C -0.232 176.140 176.300 0.121 0.000 1.024 194 R CA 0.037 56.228 56.100 0.151 0.000 1.085 194 R CB 0.508 30.858 30.300 0.083 0.000 0.963 194 R HN 0.713 nan 8.270 nan 0.000 0.426 195 R N 2.795 123.374 120.500 0.131 0.000 2.407 195 R HA 0.469 4.809 4.340 -0.000 0.000 0.303 195 R C 0.265 176.652 176.300 0.144 0.000 0.981 195 R CA 0.419 56.604 56.100 0.142 0.000 0.905 195 R CB 1.211 31.613 30.300 0.169 0.000 1.099 195 R HN 0.767 nan 8.270 nan 0.000 0.459 196 A N 2.579 125.526 122.820 0.211 0.000 4.095 196 A HA -0.300 4.020 4.320 -0.000 0.000 0.309 196 A C 0.675 178.326 177.584 0.112 0.000 2.021 196 A CA 1.166 53.375 52.037 0.286 0.000 0.834 196 A CB -2.262 16.882 19.000 0.239 0.000 1.337 196 A HN 1.679 nan 8.150 nan 0.000 0.509 197 S N -1.757 113.993 115.700 0.082 0.000 3.808 197 S HA 0.257 4.727 4.470 -0.000 0.000 0.312 197 S C 1.692 176.316 174.600 0.040 0.000 1.134 197 S CA 1.541 59.766 58.200 0.043 0.000 0.884 197 S CB -1.995 61.213 63.200 0.013 0.000 0.918 197 S HN 2.831 nan 8.310 nan 0.000 0.523 198 G N 1.383 110.214 108.800 0.052 0.000 2.435 198 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.245 198 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.245 198 G C -0.254 174.673 174.900 0.045 0.000 1.073 198 G CA 0.358 45.482 45.100 0.040 0.000 0.638 198 G HN 1.196 nan 8.290 nan 0.000 0.521 199 N N 0.685 119.414 118.700 0.050 0.000 2.425 199 N HA 0.510 5.250 4.740 -0.000 0.000 0.268 199 N C 0.588 176.158 175.510 0.100 0.000 0.991 199 N CA 0.060 53.141 53.050 0.051 0.000 0.931 199 N CB 1.871 40.373 38.487 0.024 0.000 1.130 199 N HN 0.063 nan 8.380 nan 0.000 0.493 200 S N 1.406 117.182 115.700 0.126 0.000 2.522 200 S HA 0.031 4.500 4.470 -0.000 0.000 0.227 200 S C -0.956 173.822 174.600 0.296 0.000 0.986 200 S CA 0.081 58.418 58.200 0.228 0.000 0.929 200 S CB -0.439 62.836 63.200 0.125 0.000 0.769 200 S HN 0.656 nan 8.310 nan 0.000 0.529 201 P HA 0.113 nan 4.420 nan 0.000 0.229 201 P C 0.918 178.196 177.300 -0.036 0.000 1.160 201 P CA 0.911 64.066 63.100 0.092 0.000 0.777 201 P CB -0.347 31.374 31.700 0.035 0.000 0.814 202 G N -0.534 108.138 108.800 -0.212 0.000 2.746 202 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.685 202 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.685 202 G C -0.684 173.992 174.900 -0.374 0.000 1.350 202 G CA -0.620 44.017 45.100 -0.773 0.000 0.837 202 G HN 0.053 nan 8.290 nan 0.000 0.564 203 V N 0.762 120.474 119.914 -0.336 0.000 2.529 203 V HA 0.297 4.417 4.120 -0.000 0.000 0.292 203 V C 1.805 177.876 176.094 -0.038 0.000 1.028 203 V CA 0.862 63.093 62.300 -0.116 0.000 1.074 203 V CB 0.217 32.014 31.823 -0.043 0.000 0.958 203 V HN 2.054 nan 8.190 nan 0.000 0.481 204 c N 3.418 122.030 118.600 0.020 0.000 4.358 204 c HA -0.165 4.404 4.570 -0.000 0.000 0.287 204 c C 1.592 175.681 174.090 -0.002 0.000 1.414 204 c CA 0.385 56.751 56.329 0.062 0.000 1.949 204 c CB -2.462 40.161 42.510 0.188 0.000 1.274 204 c HN 2.024 nan 8.230 nan 0.000 0.793 205 G N -0.812 107.962 108.800 -0.043 0.000 2.249 205 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.273 205 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.273 205 G C 0.503 175.382 174.900 -0.034 0.000 1.036 205 G CA 0.594 45.670 45.100 -0.040 0.000 0.824 205 G HN 1.564 nan 8.290 nan 0.000 0.504 206 V N -0.830 119.026 119.914 -0.097 0.000 3.305 206 V HA 0.052 4.172 4.120 -0.000 0.000 0.269 206 V C 1.785 177.944 176.094 0.109 0.000 1.157 206 V CA 1.599 63.886 62.300 -0.022 0.000 1.157 206 V CB -0.451 31.364 31.823 -0.013 0.000 0.772 206 V HN 0.545 nan 8.190 nan 0.000 0.498 207 Y N -0.129 120.196 120.300 0.040 0.000 2.457 207 Y HA 0.320 4.870 4.550 -0.000 0.000 0.263 207 Y C 2.208 178.117 175.900 0.015 0.000 1.164 207 Y CA -0.534 57.581 58.100 0.025 0.000 1.274 207 Y CB -0.407 38.062 38.460 0.015 0.000 1.097 207 Y HN 0.271 nan 8.280 nan 0.000 0.523 208 R N -0.302 120.285 120.500 0.146 0.000 2.057 208 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 208 R C 0.587 176.927 176.300 0.066 0.000 1.136 208 R CA 1.369 57.525 56.100 0.093 0.000 0.952 208 R CB -0.112 30.228 30.300 0.068 0.000 0.848 208 R HN -0.020 nan 8.270 nan 0.000 0.430 209 S N 0.601 116.345 115.700 0.074 0.000 2.652 209 S HA 0.302 4.771 4.470 -0.000 0.000 0.252 209 S C -1.342 173.299 174.600 0.067 0.000 1.219 209 S CA -0.552 57.686 58.200 0.063 0.000 1.151 209 S CB 1.185 64.479 63.200 0.157 0.000 1.080 209 S HN 0.080 nan 8.310 nan 0.000 0.481 210 S N 4.104 119.765 115.700 -0.064 0.000 2.498 210 S HA 0.650 5.120 4.470 -0.000 0.000 0.317 210 S C -1.395 173.121 174.600 -0.140 0.000 1.090 210 S CA -0.401 57.802 58.200 0.004 0.000 1.089 210 S CB 0.613 63.845 63.200 0.053 0.000 0.997 210 S HN 0.689 nan 8.310 nan 0.000 0.470 211 Y N 1.613 121.964 120.300 0.084 0.000 2.562 211 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 211 Y C -0.491 175.464 175.900 0.091 0.000 1.025 211 Y CA -1.048 57.051 58.100 -0.001 0.000 1.082 211 Y CB 1.557 39.994 38.460 -0.039 0.000 1.264 211 Y HN 0.740 nan 8.280 nan 0.000 0.478 212 Y N -0.260 120.150 120.300 0.183 0.000 2.513 212 Y HA 0.694 5.244 4.550 0.000 0.000 0.340 212 Y C -3.407 172.536 175.900 0.073 0.000 1.055 212 Y CA -3.436 54.716 58.100 0.087 0.000 1.020 212 Y CB 1.269 39.750 38.460 0.035 0.000 1.301 212 Y HN 0.230 nan 8.280 nan 0.000 0.453 213 P HA 0.331 nan 4.420 nan 0.000 0.279 213 P C -0.592 176.797 177.300 0.149 0.000 1.239 213 P CA 0.081 63.232 63.100 0.084 0.000 0.789 213 P CB 1.836 33.568 31.700 0.052 0.000 0.933 214 I N 2.805 123.431 120.570 0.093 0.000 2.354 214 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 214 I C 0.709 176.863 176.117 0.061 0.000 0.989 214 I CA -0.614 60.758 61.300 0.120 0.000 1.188 214 I CB 1.528 39.588 38.000 0.100 0.000 1.342 214 I HN 0.200 nan 8.210 nan 0.000 0.457 215 K N 4.921 125.354 120.400 0.055 0.000 2.413 215 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 215 K C -0.579 176.040 176.600 0.031 0.000 0.946 215 K CA -0.662 55.642 56.287 0.028 0.000 0.823 215 K CB 1.377 33.886 32.500 0.015 0.000 1.109 215 K HN 0.472 nan 8.250 nan 0.000 0.427 216 N N 0.000 118.714 118.700 0.023 0.000 1.763 216 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 216 N CA 0.000 53.063 53.050 0.022 0.000 0.885 216 N CB 0.000 38.495 38.487 0.014 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667