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 2evv_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTFEVXIQTD SKGYLDAKFG GNAPKAFLNS NGLPTYSPKI SWQKVEGAQS DATA SEQUENCE YALELIDHDA QKVCGXPFVH WVVGNIAHNV LEENASXXDK RIVQGVNSLT DATA SEQUENCE QGFIRSPLNE SEKQRSNLNN SVYIGPXPPN GDHHYLIQVY ALDIPKLALK DATA SEQUENCE APFFLGDLHD KXRNHIIAIG RKEFLYKQFV R 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.658 176.600 0.097 0.000 0.988 2 K CA 0.000 56.341 56.287 0.090 0.000 0.838 2 K CB 0.000 32.572 32.500 0.120 0.000 1.064 3 T N -1.277 113.326 114.554 0.083 0.000 2.932 3 T HA 0.879 5.229 4.350 0.000 0.000 0.289 3 T C -0.781 174.006 174.700 0.145 0.000 1.039 3 T CA -0.773 61.341 62.100 0.023 0.000 1.024 3 T CB 0.720 69.549 68.868 -0.066 0.000 1.090 3 T HN 0.445 nan 8.240 nan 0.000 0.496 4 F N -1.473 118.488 119.950 0.018 0.000 2.626 4 F HA 0.744 5.271 4.527 0.000 0.000 0.311 4 F C -0.505 175.324 175.800 0.048 0.000 1.088 4 F CA -1.344 56.686 58.000 0.050 0.000 0.949 4 F CB 1.377 40.433 39.000 0.094 0.000 1.322 4 F HN 0.705 nan 8.300 nan 0.000 0.461 5 E N 1.656 122.014 120.200 0.264 0.000 2.313 5 E HA 0.548 4.898 4.350 0.000 0.000 0.276 5 E C -1.054 175.705 176.600 0.264 0.000 1.031 5 E CA -0.483 56.013 56.400 0.160 0.000 0.857 5 E CB 1.664 31.447 29.700 0.139 0.000 1.040 5 E HN 0.593 nan 8.360 nan 0.000 0.408 9 Q N 4.883 124.631 119.800 -0.087 0.000 2.255 9 Q HA 0.376 4.716 4.340 0.000 0.000 0.280 9 Q C -0.646 175.335 176.000 -0.031 0.000 1.068 9 Q CA 0.734 56.512 55.803 -0.042 0.000 0.911 9 Q CB 0.596 29.315 28.738 -0.031 0.000 1.157 9 Q HN 0.598 nan 8.270 nan 0.000 0.380 10 T N 0.576 115.140 114.554 0.018 0.000 2.901 10 T HA 0.438 4.788 4.350 0.000 0.000 0.293 10 T C -0.363 174.384 174.700 0.077 0.000 1.084 10 T CA -1.134 60.999 62.100 0.055 0.000 1.008 10 T CB 1.013 69.929 68.868 0.080 0.000 1.170 10 T HN 0.468 nan 8.240 nan 0.000 0.509 11 D N 0.953 121.422 120.400 0.115 0.000 2.438 11 D HA 0.010 4.650 4.640 0.000 0.000 0.230 11 D C 1.648 178.009 176.300 0.101 0.000 1.248 11 D CA 0.997 55.069 54.000 0.120 0.000 0.883 11 D CB 0.595 41.523 40.800 0.213 0.000 1.233 11 D HN 0.700 nan 8.370 nan 0.000 0.500 12 S N 1.092 116.842 115.700 0.083 0.000 2.382 12 S HA -0.166 4.304 4.470 0.000 0.000 0.228 12 S C 1.412 176.071 174.600 0.099 0.000 1.027 12 S CA 0.766 59.010 58.200 0.074 0.000 0.991 12 S CB -0.072 63.161 63.200 0.054 0.000 0.823 12 S HN 0.387 nan 8.310 nan 0.000 0.469 13 K N 1.067 121.554 120.400 0.144 0.000 2.504 13 K HA 0.142 4.462 4.320 0.000 0.000 0.195 13 K C 1.475 178.194 176.600 0.198 0.000 1.036 13 K CA 0.726 57.136 56.287 0.206 0.000 0.984 13 K CB -0.459 32.217 32.500 0.293 0.000 0.788 13 K HN 0.679 nan 8.250 nan 0.000 0.488 14 G N 0.847 109.740 108.800 0.155 0.000 2.159 14 G HA2 -0.250 3.710 3.960 0.000 0.000 0.227 14 G HA3 -0.250 3.710 3.960 0.000 0.000 0.227 14 G C -0.366 174.520 174.900 -0.023 0.000 0.986 14 G CA -0.329 44.802 45.100 0.052 0.000 0.651 14 G HN 0.217 nan 8.290 nan 0.000 0.523 15 Y N -0.338 120.008 120.300 0.076 0.000 2.335 15 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 15 Y C 0.764 176.717 175.900 0.088 0.000 1.094 15 Y CA -0.878 57.272 58.100 0.083 0.000 1.253 15 Y CB 1.206 39.666 38.460 0.000 0.000 1.203 15 Y HN 0.242 nan 8.280 nan 0.000 0.508 16 L N 3.380 124.761 121.223 0.263 0.000 2.380 16 L HA 0.189 4.529 4.340 0.000 0.000 0.273 16 L C -0.082 176.928 176.870 0.234 0.000 1.138 16 L CA -0.325 54.611 54.840 0.161 0.000 0.832 16 L CB 0.398 42.440 42.059 -0.027 0.000 1.124 16 L HN 0.657 nan 8.230 nan 0.000 0.454 17 D N 3.336 123.888 120.400 0.253 0.000 2.525 17 D HA 0.126 4.766 4.640 0.000 0.000 0.235 17 D C 1.308 177.699 176.300 0.152 0.000 1.137 17 D CA 0.969 55.067 54.000 0.162 0.000 0.868 17 D CB 1.236 42.106 40.800 0.116 0.000 1.180 17 D HN 0.829 nan 8.370 nan 0.000 0.465 18 A N 4.522 127.328 122.820 -0.024 0.000 1.985 18 A HA -0.354 3.966 4.320 0.000 0.000 0.223 18 A C 1.897 179.533 177.584 0.086 0.000 1.189 18 A CA 2.464 54.506 52.037 0.010 0.000 0.658 18 A CB -0.812 18.151 19.000 -0.061 0.000 0.820 18 A HN 0.841 nan 8.150 nan 0.000 0.464 19 K N -1.541 118.701 120.400 -0.263 0.000 2.281 19 K HA -0.069 4.251 4.320 0.000 0.000 0.203 19 K C 1.051 177.397 176.600 -0.424 0.000 1.046 19 K CA 1.704 57.637 56.287 -0.591 0.000 0.938 19 K CB -0.500 31.144 32.500 -1.426 0.000 0.737 19 K HN 0.460 nan 8.250 nan 0.000 0.458 20 F N 0.541 120.539 119.950 0.081 0.000 2.732 20 F HA 0.267 4.794 4.527 0.000 0.000 0.303 20 F C 1.398 177.212 175.800 0.024 0.000 1.110 20 F CA -0.048 58.005 58.000 0.088 0.000 1.355 20 F CB 1.092 40.090 39.000 -0.004 0.000 1.081 20 F HN 0.243 nan 8.300 nan 0.000 0.565 21 G N -1.255 107.598 108.800 0.090 0.000 4.750 21 G HA2 0.375 4.335 3.960 0.000 0.000 0.266 21 G HA3 0.375 4.335 3.960 0.000 0.000 0.266 21 G C 0.993 175.838 174.900 -0.090 0.000 1.000 21 G CA 0.050 44.924 45.100 -0.377 0.000 0.776 21 G HN 0.354 nan 8.290 nan 0.000 0.357 22 G N 0.738 109.608 108.800 0.117 0.000 2.162 22 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 22 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 22 G C 0.909 176.043 174.900 0.391 0.000 0.976 22 G CA 0.481 45.673 45.100 0.153 0.000 0.655 22 G HN 0.392 nan 8.290 nan 0.000 0.533 23 N N 0.865 119.847 118.700 0.470 0.000 2.461 23 N HA 0.318 5.058 4.740 0.000 0.000 0.188 23 N C 1.431 177.054 175.510 0.189 0.000 1.134 23 N CA 0.863 54.108 53.050 0.325 0.000 0.878 23 N CB 0.021 38.652 38.487 0.240 0.000 0.972 23 N HN 0.926 nan 8.380 nan 0.000 0.456 24 A N 1.935 124.869 122.820 0.189 0.000 2.520 24 A HA 0.217 4.537 4.320 0.000 0.000 0.235 24 A C -1.939 175.713 177.584 0.112 0.000 1.065 24 A CA -0.668 51.432 52.037 0.105 0.000 0.764 24 A CB -0.374 18.683 19.000 0.096 0.000 1.002 24 A HN 0.021 nan 8.150 nan 0.000 0.502 25 P HA 0.033 nan 4.420 nan 0.000 0.265 25 P C 0.402 177.765 177.300 0.105 0.000 1.187 25 P CA 0.099 63.272 63.100 0.122 0.000 0.766 25 P CB 0.455 32.263 31.700 0.180 0.000 0.820 26 K N 2.183 122.603 120.400 0.034 0.000 2.360 26 K HA -0.143 4.177 4.320 0.000 0.000 0.201 26 K C 1.572 178.130 176.600 -0.069 0.000 1.046 26 K CA 1.552 57.841 56.287 0.003 0.000 0.940 26 K CB -0.709 31.788 32.500 -0.005 0.000 0.748 26 K HN 0.326 nan 8.250 nan 0.000 0.465 27 A N 0.847 123.569 122.820 -0.163 0.000 2.067 27 A HA 0.015 4.335 4.320 0.000 0.000 0.219 27 A C 1.327 178.568 177.584 -0.571 0.000 1.158 27 A CA 0.699 52.503 52.037 -0.388 0.000 0.661 27 A CB -0.545 18.121 19.000 -0.555 0.000 0.801 27 A HN 0.395 nan 8.150 nan 0.000 0.452 28 F N -0.510 119.305 119.950 -0.225 0.000 2.727 28 F HA 0.363 4.891 4.527 0.000 0.000 0.302 28 F C 0.486 176.211 175.800 -0.124 0.000 1.097 28 F CA -0.193 57.614 58.000 -0.322 0.000 1.330 28 F CB 0.050 38.771 39.000 -0.466 0.000 1.084 28 F HN -0.009 nan 8.300 nan 0.000 0.578 29 L N 0.091 121.345 121.223 0.052 0.000 2.365 29 L HA 0.337 4.677 4.340 0.000 0.000 0.267 29 L C 0.424 177.311 176.870 0.030 0.000 1.033 29 L CA -0.962 53.914 54.840 0.060 0.000 0.802 29 L CB 0.911 43.003 42.059 0.056 0.000 1.267 29 L HN 0.129 nan 8.230 nan 0.000 0.457 30 N N -1.487 117.237 118.700 0.039 0.000 2.418 30 N HA 0.082 4.822 4.740 0.000 0.000 0.283 30 N C 0.751 176.269 175.510 0.014 0.000 1.267 30 N CA -0.114 52.951 53.050 0.025 0.000 0.975 30 N CB 0.921 39.428 38.487 0.034 0.000 1.167 30 N HN 0.651 nan 8.380 nan 0.000 0.581 31 S N -0.636 115.070 115.700 0.010 0.000 2.447 31 S HA -0.086 4.384 4.470 0.000 0.000 0.233 31 S C 0.851 175.458 174.600 0.011 0.000 1.006 31 S CA 0.413 58.617 58.200 0.006 0.000 0.957 31 S CB -0.442 62.760 63.200 0.003 0.000 0.773 31 S HN 0.566 nan 8.310 nan 0.000 0.507 32 N N 1.291 120.000 118.700 0.016 0.000 2.336 32 N HA 0.200 4.940 4.740 0.000 0.000 0.189 32 N C 1.170 176.694 175.510 0.024 0.000 1.113 32 N CA 0.746 53.807 53.050 0.019 0.000 0.858 32 N CB 0.540 39.037 38.487 0.018 0.000 0.970 32 N HN 0.682 nan 8.380 nan 0.000 0.471 33 G N 0.692 109.508 108.800 0.027 0.000 2.157 33 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 33 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 33 G C -0.136 174.781 174.900 0.028 0.000 0.982 33 G CA -0.243 44.880 45.100 0.038 0.000 0.650 33 G HN 0.237 nan 8.290 nan 0.000 0.527 34 L N 0.965 122.199 121.223 0.019 0.000 2.312 34 L HA 0.455 4.795 4.340 0.000 0.000 0.281 34 L C -2.007 174.879 176.870 0.026 0.000 1.070 34 L CA -2.304 52.536 54.840 0.001 0.000 0.805 34 L CB 1.490 43.548 42.059 -0.001 0.000 1.174 34 L HN -0.145 nan 8.230 nan 0.000 0.434 35 P HA 0.093 nan 4.420 nan 0.000 0.260 35 P C 0.390 177.767 177.300 0.129 0.000 1.651 35 P CA -0.241 62.898 63.100 0.066 0.000 1.139 35 P CB 0.100 31.792 31.700 -0.012 0.000 1.756 36 T N -1.890 112.774 114.554 0.182 0.000 3.134 36 T HA 0.101 4.451 4.350 0.000 0.000 0.260 36 T C 0.173 175.032 174.700 0.265 0.000 1.027 36 T CA -0.196 62.039 62.100 0.225 0.000 0.913 36 T CB -0.710 68.231 68.868 0.123 0.000 1.046 36 T HN 0.150 nan 8.240 nan 0.000 0.553 37 Y N 4.001 124.385 120.300 0.139 0.000 2.556 37 Y HA 0.418 4.968 4.550 0.000 0.000 0.352 37 Y C 0.486 176.299 175.900 -0.145 0.000 1.006 37 Y CA -1.067 57.059 58.100 0.044 0.000 1.277 37 Y CB 0.266 38.801 38.460 0.124 0.000 1.136 37 Y HN 0.317 nan 8.280 nan 0.000 0.523 38 S N 8.038 123.279 115.700 -0.764 0.000 2.545 38 S HA 0.452 4.922 4.470 0.000 0.000 0.275 38 S C -2.748 171.376 174.600 -0.794 0.000 1.299 38 S CA -1.487 55.873 58.200 -1.400 0.000 1.048 38 S CB 1.093 63.316 63.200 -1.629 0.000 0.938 38 S HN 0.524 nan 8.310 nan 0.000 0.496 39 P HA 0.174 nan 4.420 nan 0.000 0.274 39 P C -0.658 176.316 177.300 -0.543 0.000 1.231 39 P CA -0.647 61.736 63.100 -1.195 0.000 0.790 39 P CB 0.539 31.367 31.700 -1.453 0.000 0.951 40 K N 2.713 122.872 120.400 -0.400 0.000 2.416 40 K HA 0.215 4.535 4.320 0.000 0.000 0.283 40 K C -0.617 175.893 176.600 -0.151 0.000 1.037 40 K CA 0.014 56.185 56.287 -0.192 0.000 0.995 40 K CB -0.281 32.141 32.500 -0.132 0.000 0.938 40 K HN 0.424 nan 8.250 nan 0.000 0.475 41 I N 3.458 124.014 120.570 -0.023 0.000 2.533 41 I HA 0.180 4.350 4.170 0.000 0.000 0.290 41 I C -0.548 175.621 176.117 0.086 0.000 1.056 41 I CA -0.558 60.798 61.300 0.093 0.000 1.057 41 I CB 2.213 40.359 38.000 0.244 0.000 1.240 41 I HN 0.721 nan 8.210 nan 0.000 0.423 42 S N 3.872 119.610 115.700 0.064 0.000 2.697 42 S HA 0.860 5.330 4.470 0.000 0.000 0.289 42 S C -1.591 173.086 174.600 0.129 0.000 1.149 42 S CA -0.802 57.252 58.200 -0.243 0.000 0.850 42 S CB 2.141 65.150 63.200 -0.319 0.000 1.151 42 S HN 0.741 nan 8.310 nan 0.000 0.491 43 W N -0.588 120.684 121.300 -0.046 0.000 3.146 43 W HA 0.565 5.225 4.660 0.000 0.000 0.319 43 W C -1.399 175.104 176.519 -0.026 0.000 1.258 43 W CA -1.128 56.236 57.345 0.032 0.000 1.189 43 W CB 0.265 29.821 29.460 0.162 0.000 1.412 43 W HN 0.874 nan 8.180 nan 0.000 0.567 44 Q N 1.874 121.839 119.800 0.276 0.000 2.300 44 Q HA 0.235 4.575 4.340 0.000 0.000 0.280 44 Q C -0.130 175.907 176.000 0.062 0.000 1.033 44 Q CA -0.242 55.634 55.803 0.122 0.000 0.903 44 Q CB 1.153 29.985 28.738 0.157 0.000 1.195 44 Q HN 0.391 nan 8.270 nan 0.000 0.386 45 K N 1.476 121.875 120.400 -0.002 0.000 2.524 45 K HA 0.062 4.382 4.320 0.000 0.000 0.279 45 K C -0.188 176.443 176.600 0.053 0.000 0.993 45 K CA 0.013 56.330 56.287 0.050 0.000 1.030 45 K CB 0.572 33.094 32.500 0.036 0.000 0.891 45 K HN 0.583 nan 8.250 nan 0.000 0.488 46 V N 1.030 120.993 119.914 0.082 0.000 2.513 46 V HA 0.281 4.401 4.120 0.000 0.000 0.299 46 V C -0.096 175.998 176.094 -0.001 0.000 1.035 46 V CA -0.866 61.428 62.300 -0.010 0.000 0.889 46 V CB 1.709 33.454 31.823 -0.131 0.000 0.988 46 V HN 0.699 nan 8.190 nan 0.000 0.440 47 E N 2.883 123.085 120.200 0.005 0.000 2.417 47 E HA 0.335 4.685 4.350 0.000 0.000 0.261 47 E C 1.245 177.834 176.600 -0.018 0.000 1.000 47 E CA 1.294 57.695 56.400 0.001 0.000 0.919 47 E CB 0.802 30.509 29.700 0.012 0.000 0.955 47 E HN 1.500 nan 8.360 nan 0.000 0.455 48 G N 2.900 111.684 108.800 -0.027 0.000 2.199 48 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 48 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 48 G C 0.376 175.226 174.900 -0.083 0.000 0.982 48 G CA 0.095 45.170 45.100 -0.041 0.000 0.632 48 G HN 0.780 nan 8.290 nan 0.000 0.529 49 A N 0.496 123.237 122.820 -0.132 0.000 2.484 49 A HA 0.568 4.888 4.320 0.000 0.000 0.268 49 A C 1.391 178.824 177.584 -0.251 0.000 1.114 49 A CA 0.892 52.763 52.037 -0.277 0.000 0.780 49 A CB 0.258 18.946 19.000 -0.520 0.000 1.061 49 A HN 0.398 nan 8.150 nan 0.000 0.505 50 Q N 1.202 120.868 119.800 -0.224 0.000 2.354 50 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 50 Q C 0.585 176.469 176.000 -0.194 0.000 0.933 50 Q CA 1.196 56.898 55.803 -0.169 0.000 0.901 50 Q CB 0.095 28.754 28.738 -0.131 0.000 1.007 50 Q HN 0.990 nan 8.270 nan 0.000 0.495 51 S N -1.328 114.197 115.700 -0.292 0.000 2.611 51 S HA 0.613 5.083 4.470 0.000 0.000 0.268 51 S C -1.471 172.899 174.600 -0.383 0.000 1.156 51 S CA -0.886 57.187 58.200 -0.211 0.000 0.817 51 S CB 0.886 64.020 63.200 -0.110 0.000 1.122 51 S HN 0.082 nan 8.310 nan 0.000 0.466 52 Y N -0.211 120.118 120.300 0.047 0.000 2.602 52 Y HA 0.902 5.452 4.550 0.000 0.000 0.342 52 Y C 0.423 176.329 175.900 0.010 0.000 1.029 52 Y CA -0.439 57.691 58.100 0.051 0.000 1.080 52 Y CB 2.141 40.694 38.460 0.155 0.000 1.284 52 Y HN 1.197 nan 8.280 nan 0.000 0.485 53 A N 1.316 124.230 122.820 0.157 0.000 2.556 53 A HA 0.858 5.178 4.320 0.000 0.000 0.294 53 A C -2.199 175.404 177.584 0.032 0.000 1.091 53 A CA -0.730 51.340 52.037 0.056 0.000 0.704 53 A CB 1.876 20.873 19.000 -0.004 0.000 1.300 53 A HN 0.780 nan 8.150 nan 0.000 0.406 54 L N 0.468 121.662 121.223 -0.049 0.000 2.409 54 L HA 0.783 5.123 4.340 0.000 0.000 0.262 54 L C -0.822 176.027 176.870 -0.035 0.000 0.992 54 L CA -0.330 54.455 54.840 -0.092 0.000 0.817 54 L CB 2.053 43.960 42.059 -0.254 0.000 1.350 54 L HN 0.969 nan 8.230 nan 0.000 0.411 55 E N 3.661 123.903 120.200 0.069 0.000 2.340 55 E HA 0.533 4.883 4.350 0.000 0.000 0.273 55 E C -2.023 174.685 176.600 0.180 0.000 0.891 55 E CA -0.973 55.502 56.400 0.126 0.000 0.757 55 E CB 2.811 32.633 29.700 0.202 0.000 1.231 55 E HN 0.413 nan 8.360 nan 0.000 0.439 56 L N 3.684 125.069 121.223 0.270 0.000 2.372 56 L HA 0.500 4.840 4.340 0.000 0.000 0.274 56 L C -1.663 175.412 176.870 0.342 0.000 0.988 56 L CA -0.781 54.259 54.840 0.335 0.000 0.833 56 L CB 1.331 43.693 42.059 0.504 0.000 1.236 56 L HN 0.600 nan 8.230 nan 0.000 0.410 57 I N 2.702 123.409 120.570 0.229 0.000 2.646 57 I HA 0.439 4.609 4.170 0.000 0.000 0.299 57 I C -0.842 175.331 176.117 0.093 0.000 1.036 57 I CA -0.579 60.832 61.300 0.185 0.000 1.074 57 I CB 1.925 39.925 38.000 0.001 0.000 1.258 57 I HN 0.507 nan 8.210 nan 0.000 0.430 58 D N 2.743 123.268 120.400 0.207 0.000 2.472 58 D HA 0.294 4.934 4.640 0.000 0.000 0.234 58 D C 0.800 177.080 176.300 -0.033 0.000 1.088 58 D CA -0.233 53.759 54.000 -0.013 0.000 0.882 58 D CB 0.431 41.372 40.800 0.236 0.000 1.037 58 D HN 0.458 nan 8.370 nan 0.000 0.520 59 H N 1.332 120.366 119.070 -0.060 0.000 2.423 59 H HA -0.063 4.493 4.556 0.000 0.000 0.297 59 H C 0.749 176.000 175.328 -0.129 0.000 1.075 59 H CA 0.712 56.719 56.048 -0.069 0.000 1.342 59 H CB 0.644 30.353 29.762 -0.089 0.000 1.395 59 H HN 0.362 nan 8.280 nan 0.000 0.530 60 D N 0.549 120.858 120.400 -0.151 0.000 2.309 60 D HA -0.083 4.557 4.640 0.000 0.000 0.212 60 D C 2.125 178.258 176.300 -0.279 0.000 0.968 60 D CA 0.812 54.582 54.000 -0.383 0.000 0.882 60 D CB -0.213 40.038 40.800 -0.915 0.000 0.918 60 D HN 0.442 nan 8.370 nan 0.000 0.503 61 A N 0.554 123.351 122.820 -0.037 0.000 1.972 61 A HA -0.227 4.093 4.320 0.000 0.000 0.219 61 A C 2.080 179.713 177.584 0.081 0.000 1.169 61 A CA 1.152 53.260 52.037 0.118 0.000 0.635 61 A CB -0.511 18.618 19.000 0.216 0.000 0.810 61 A HN 0.176 nan 8.150 nan 0.000 0.446 62 Q N -0.168 119.662 119.800 0.051 0.000 2.112 62 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 62 Q C 2.154 178.166 176.000 0.020 0.000 0.987 62 Q CA 2.215 58.039 55.803 0.035 0.000 0.858 62 Q CB -0.176 28.572 28.738 0.017 0.000 0.905 62 Q HN 0.752 nan 8.270 nan 0.000 0.420 63 K N -0.387 120.014 120.400 0.002 0.000 2.147 63 K HA -0.113 4.207 4.320 0.000 0.000 0.205 63 K C 1.878 178.497 176.600 0.033 0.000 1.049 63 K CA 1.154 57.444 56.287 0.006 0.000 0.936 63 K CB 0.177 32.669 32.500 -0.014 0.000 0.722 63 K HN 0.083 nan 8.250 nan 0.000 0.446 64 V N 0.522 120.470 119.914 0.057 0.000 2.346 64 V HA -0.205 3.915 4.120 0.000 0.000 0.244 64 V C 2.248 178.382 176.094 0.067 0.000 1.037 64 V CA 1.674 64.022 62.300 0.080 0.000 1.029 64 V CB 0.061 31.960 31.823 0.125 0.000 0.663 64 V HN 0.739 nan 8.190 nan 0.000 0.454 65 C N -1.825 117.517 119.300 0.069 0.000 3.724 65 C HA 0.751 5.211 4.460 0.000 0.000 0.327 65 C C 1.032 176.047 174.990 0.042 0.000 1.490 65 C CA -0.162 58.894 59.018 0.063 0.000 1.825 65 C CB -0.228 27.565 27.740 0.089 0.000 2.613 65 C HN 0.913 nan 8.230 nan 0.000 0.692 69 F N 1.046 121.012 119.950 0.027 0.000 2.436 69 F HA 0.524 5.051 4.527 0.000 0.000 0.340 69 F C -0.271 175.495 175.800 -0.056 0.000 1.113 69 F CA -0.610 57.363 58.000 -0.045 0.000 1.022 69 F CB 1.587 40.538 39.000 -0.082 0.000 1.128 69 F HN 0.066 nan 8.300 nan 0.000 0.466 70 V N 7.022 126.711 119.914 -0.375 0.000 2.408 70 V HA 0.080 4.200 4.120 0.000 0.000 0.267 70 V C 0.813 176.824 176.094 -0.139 0.000 1.047 70 V CA -0.086 62.131 62.300 -0.139 0.000 0.937 70 V CB 0.661 32.402 31.823 -0.136 0.000 0.999 70 V HN 0.864 nan 8.190 nan 0.000 0.472 71 H N 2.962 122.184 119.070 0.252 0.000 2.486 71 H HA 0.077 4.633 4.556 0.000 0.000 0.287 71 H C -0.245 175.218 175.328 0.225 0.000 1.010 71 H CA 0.708 56.895 56.048 0.231 0.000 1.324 71 H CB 0.892 30.754 29.762 0.167 0.000 1.446 71 H HN 0.596 nan 8.280 nan 0.000 0.537 72 W N 0.575 121.973 121.300 0.164 0.000 3.707 72 W HA 0.387 5.047 4.660 0.000 0.000 0.294 72 W C -1.990 174.601 176.519 0.121 0.000 1.248 72 W CA -0.948 56.490 57.345 0.155 0.000 1.217 72 W CB 0.859 30.498 29.460 0.299 0.000 1.306 72 W HN -0.399 nan 8.180 nan 0.000 0.532 73 V N 5.877 125.854 119.914 0.105 0.000 2.569 73 V HA 0.693 4.813 4.120 0.000 0.000 0.301 73 V C -1.028 174.948 176.094 -0.196 0.000 1.044 73 V CA -1.027 61.241 62.300 -0.054 0.000 0.874 73 V CB 1.434 33.235 31.823 -0.038 0.000 1.002 73 V HN 0.430 nan 8.190 nan 0.000 0.424 74 V N 3.840 123.612 119.914 -0.236 0.000 2.808 74 V HA 1.036 5.156 4.120 0.000 0.000 0.308 74 V C -0.113 175.952 176.094 -0.049 0.000 1.099 74 V CA 0.500 62.683 62.300 -0.195 0.000 0.920 74 V CB 1.966 33.479 31.823 -0.516 0.000 1.014 74 V HN 1.027 nan 8.190 nan 0.000 0.425 75 G N 2.640 111.467 108.800 0.045 0.000 2.714 75 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 75 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 75 G C -0.185 174.724 174.900 0.015 0.000 1.308 75 G CA -0.379 44.727 45.100 0.009 0.000 0.964 75 G HN 1.422 nan 8.290 nan 0.000 0.484 76 N N -1.381 117.314 118.700 -0.007 0.000 2.754 76 N HA -0.165 4.575 4.740 0.000 0.000 0.248 76 N C -0.228 175.309 175.510 0.045 0.000 1.093 76 N CA 0.112 53.162 53.050 -0.001 0.000 0.699 76 N CB -1.031 37.449 38.487 -0.012 0.000 1.016 76 N HN 0.439 nan 8.380 nan 0.000 0.552 77 I N 0.410 121.041 120.570 0.101 0.000 2.379 77 I HA 0.194 4.364 4.170 0.000 0.000 0.290 77 I C 1.532 177.756 176.117 0.178 0.000 1.063 77 I CA -0.098 61.308 61.300 0.176 0.000 1.351 77 I CB 1.182 39.367 38.000 0.308 0.000 1.410 77 I HN 0.212 nan 8.210 nan 0.000 0.505 78 A N 5.998 128.842 122.820 0.039 0.000 2.021 78 A HA 0.061 4.381 4.320 0.000 0.000 0.216 78 A C 0.889 178.290 177.584 -0.305 0.000 1.163 78 A CA 0.914 52.837 52.037 -0.190 0.000 0.676 78 A CB -0.084 18.686 19.000 -0.382 0.000 0.818 78 A HN 0.685 nan 8.150 nan 0.000 0.453 79 H N -1.002 118.157 119.070 0.149 0.000 2.710 79 H HA 0.204 4.760 4.556 0.000 0.000 0.361 79 H C -0.351 174.867 175.328 -0.183 0.000 1.175 79 H CA -0.358 55.706 56.048 0.028 0.000 1.206 79 H CB 0.807 30.530 29.762 -0.065 0.000 1.750 79 H HN 0.518 nan 8.280 nan 0.000 0.553 80 N N 0.169 118.645 118.700 -0.374 0.000 2.878 80 N HA 0.249 4.989 4.740 0.000 0.000 0.282 80 N C -0.680 173.749 175.510 -1.802 0.000 1.284 80 N CA -0.107 52.168 53.050 -1.292 0.000 1.053 80 N CB 0.350 38.258 38.487 -0.965 0.000 1.382 80 N HN 0.114 nan 8.380 nan 0.000 0.529 81 V N 0.290 119.413 119.914 -1.318 0.000 3.036 81 V HA 0.291 4.411 4.120 0.000 0.000 0.280 81 V C -1.868 174.006 176.094 -0.368 0.000 1.497 81 V CA -0.903 60.835 62.300 -0.936 0.000 0.982 81 V CB 1.802 33.316 31.823 -0.514 0.000 1.171 81 V HN 0.258 nan 8.190 nan 0.000 0.444 82 L N 5.707 126.846 121.223 -0.140 0.000 2.305 82 L HA 0.642 4.982 4.340 0.000 0.000 0.284 82 L C 0.041 176.912 176.870 0.002 0.000 1.013 82 L CA -0.598 54.270 54.840 0.045 0.000 0.819 82 L CB 1.731 43.910 42.059 0.200 0.000 1.227 82 L HN 0.606 nan 8.230 nan 0.000 0.417 83 E N 2.403 122.599 120.200 -0.008 0.000 2.390 83 E HA 0.043 4.393 4.350 0.000 0.000 0.261 83 E C -0.196 176.372 176.600 -0.052 0.000 1.076 83 E CA -0.299 56.079 56.400 -0.037 0.000 0.905 83 E CB 0.848 30.530 29.700 -0.029 0.000 0.984 83 E HN 0.468 nan 8.360 nan 0.000 0.427 84 E N 1.614 121.763 120.200 -0.085 0.000 2.534 84 E HA -0.236 4.114 4.350 0.000 0.000 0.264 84 E C 0.263 176.733 176.600 -0.217 0.000 0.981 84 E CA 0.711 57.016 56.400 -0.158 0.000 0.948 84 E CB 0.019 29.686 29.700 -0.056 0.000 0.934 84 E HN 0.641 nan 8.360 nan 0.000 0.459 85 N N 1.603 120.027 118.700 -0.461 0.000 2.753 85 N HA -0.340 4.400 4.740 0.000 0.000 0.251 85 N C 0.764 176.189 175.510 -0.142 0.000 1.097 85 N CA 0.298 53.108 53.050 -0.400 0.000 0.786 85 N CB -0.783 37.582 38.487 -0.204 0.000 1.137 85 N HN 0.556 nan 8.380 nan 0.000 0.566 86 A N 0.117 122.891 122.820 -0.077 0.000 1.917 86 A HA -0.105 4.215 4.320 0.000 0.000 0.219 86 A C 1.348 179.026 177.584 0.158 0.000 1.182 86 A CA 1.955 54.043 52.037 0.085 0.000 0.633 86 A CB -0.478 18.642 19.000 0.200 0.000 0.819 86 A HN 0.553 nan 8.150 nan 0.000 0.448 91 K N 1.503 121.946 120.400 0.073 0.000 2.361 91 K HA 0.138 4.458 4.320 0.000 0.000 0.196 91 K C 1.668 178.307 176.600 0.064 0.000 1.039 91 K CA 0.293 56.619 56.287 0.065 0.000 1.001 91 K CB 0.779 33.309 32.500 0.052 0.000 0.795 91 K HN 0.203 nan 8.250 nan 0.000 0.495 92 R N 0.901 121.442 120.500 0.069 0.000 2.173 92 R HA 0.117 4.457 4.340 0.000 0.000 0.208 92 R C 1.259 177.596 176.300 0.062 0.000 1.035 92 R CA 0.152 56.288 56.100 0.060 0.000 1.004 92 R CB -0.164 30.173 30.300 0.062 0.000 0.917 92 R HN 0.194 nan 8.270 nan 0.000 0.462 93 I N -1.685 118.933 120.570 0.081 0.000 3.004 93 I HA 0.239 4.409 4.170 0.000 0.000 0.287 93 I C 0.085 176.261 176.117 0.099 0.000 1.144 93 I CA -0.486 60.865 61.300 0.085 0.000 1.353 93 I CB 0.837 38.896 38.000 0.099 0.000 1.417 93 I HN -0.312 nan 8.210 nan 0.000 0.602 94 V N 3.404 123.385 119.914 0.113 0.000 2.628 94 V HA 0.440 4.560 4.120 0.000 0.000 0.306 94 V C -0.558 175.690 176.094 0.256 0.000 1.045 94 V CA -0.334 62.075 62.300 0.182 0.000 0.905 94 V CB 1.934 33.844 31.823 0.145 0.000 0.997 94 V HN 0.907 nan 8.190 nan 0.000 0.436 95 Q N 3.171 123.117 119.800 0.244 0.000 2.337 95 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 95 Q C 0.052 175.850 176.000 -0.337 0.000 1.043 95 Q CA -0.461 55.392 55.803 0.082 0.000 0.794 95 Q CB 2.177 31.015 28.738 0.166 0.000 1.281 95 Q HN 0.948 nan 8.270 nan 0.000 0.446 96 G N 0.689 109.074 108.800 -0.692 0.000 2.616 96 G HA2 0.356 4.316 3.960 0.000 0.000 0.268 96 G HA3 0.356 4.316 3.960 0.000 0.000 0.268 96 G C -0.285 174.264 174.900 -0.584 0.000 1.213 96 G CA -0.453 43.931 45.100 -1.193 0.000 0.926 96 G HN 0.412 nan 8.290 nan 0.000 0.523 97 V N 1.739 121.246 119.914 -0.679 0.000 2.508 97 V HA 0.112 4.232 4.120 0.000 0.000 0.281 97 V C 0.599 176.524 176.094 -0.283 0.000 1.041 97 V CA -0.688 61.303 62.300 -0.515 0.000 1.016 97 V CB 0.314 31.576 31.823 -0.936 0.000 0.984 97 V HN 0.914 nan 8.190 nan 0.000 0.478 98 N N 3.265 121.866 118.700 -0.165 0.000 2.405 98 N HA 0.170 4.910 4.740 0.000 0.000 0.269 98 N C 0.569 175.936 175.510 -0.238 0.000 1.249 98 N CA -0.525 52.437 53.050 -0.146 0.000 0.974 98 N CB 0.715 39.168 38.487 -0.056 0.000 1.204 98 N HN 0.334 nan 8.380 nan 0.000 0.565 99 S N -0.904 114.458 115.700 -0.564 0.000 2.631 99 S HA 0.218 4.688 4.470 0.000 0.000 0.217 99 S C 1.230 175.573 174.600 -0.429 0.000 0.958 99 S CA -0.345 57.367 58.200 -0.812 0.000 0.920 99 S CB -0.712 61.462 63.200 -1.710 0.000 0.776 99 S HN 0.437 nan 8.310 nan 0.000 0.517 100 L N 0.733 121.913 121.223 -0.073 0.000 2.341 100 L HA 0.039 4.379 4.340 0.000 0.000 0.214 100 L C 1.583 178.515 176.870 0.103 0.000 1.115 100 L CA 0.361 55.278 54.840 0.128 0.000 0.820 100 L CB -0.477 41.663 42.059 0.135 0.000 0.944 100 L HN 0.233 nan 8.230 nan 0.000 0.452 101 T N 0.073 114.670 114.554 0.071 0.000 2.923 101 T HA -0.162 4.188 4.350 0.000 0.000 0.320 101 T C 0.758 175.571 174.700 0.189 0.000 1.074 101 T CA 0.764 62.931 62.100 0.111 0.000 1.131 101 T CB 0.483 69.430 68.868 0.131 0.000 1.058 101 T HN 0.346 nan 8.240 nan 0.000 0.535 102 Q N 2.203 122.033 119.800 0.050 0.000 2.155 102 Q HA 0.265 4.605 4.340 0.000 0.000 0.220 102 Q C 1.664 177.464 176.000 -0.333 0.000 0.819 102 Q CA -0.104 55.621 55.803 -0.131 0.000 1.032 102 Q CB 0.746 29.434 28.738 -0.083 0.000 1.151 102 Q HN 0.834 nan 8.270 nan 0.000 0.487 103 G N 0.556 109.279 108.800 -0.128 0.000 3.233 103 G HA2 0.112 4.072 3.960 0.000 0.000 0.234 103 G HA3 0.112 4.072 3.960 0.000 0.000 0.234 103 G C 0.294 175.204 174.900 0.016 0.000 1.137 103 G CA -0.377 44.683 45.100 -0.066 0.000 0.763 103 G HN 0.262 nan 8.290 nan 0.000 0.549 104 F N 0.142 120.163 119.950 0.119 0.000 2.545 104 F HA 0.463 4.990 4.527 0.000 0.000 0.348 104 F C 0.576 176.350 175.800 -0.043 0.000 1.163 104 F CA -1.843 56.150 58.000 -0.012 0.000 1.331 104 F CB 0.253 39.214 39.000 -0.066 0.000 1.138 104 F HN -0.174 nan 8.300 nan 0.000 0.602 105 I N 2.800 123.425 120.570 0.092 0.000 2.683 105 I HA 0.044 4.214 4.170 0.000 0.000 0.286 105 I C 1.094 177.293 176.117 0.136 0.000 1.175 105 I CA 0.567 61.893 61.300 0.044 0.000 1.429 105 I CB 0.432 38.433 38.000 0.003 0.000 1.371 105 I HN 0.956 nan 8.210 nan 0.000 0.569 106 R N 2.942 123.475 120.500 0.055 0.000 3.854 106 R HA -0.161 4.179 4.340 0.000 0.000 0.430 106 R C -0.266 176.101 176.300 0.112 0.000 1.068 106 R CA 0.913 57.074 56.100 0.100 0.000 1.104 106 R CB -2.008 28.374 30.300 0.137 0.000 1.729 106 R HN 0.591 nan 8.270 nan 0.000 0.533 107 S N 0.826 116.399 115.700 -0.213 0.000 2.576 107 S HA 0.353 4.823 4.470 0.000 0.000 0.276 107 S C -0.762 173.726 174.600 -0.186 0.000 1.339 107 S CA -0.947 56.974 58.200 -0.465 0.000 1.039 107 S CB 1.107 63.729 63.200 -0.964 0.000 0.902 107 S HN 0.307 nan 8.310 nan 0.000 0.516 108 P HA -0.015 nan 4.420 nan 0.000 0.222 108 P C 0.252 177.508 177.300 -0.073 0.000 1.147 108 P CA 0.591 63.653 63.100 -0.063 0.000 0.790 108 P CB -0.127 31.553 31.700 -0.034 0.000 0.780 109 L N 1.284 122.442 121.223 -0.110 0.000 2.483 109 L HA 0.014 4.354 4.340 0.000 0.000 0.276 109 L C 1.350 178.180 176.870 -0.066 0.000 1.213 109 L CA -0.450 54.340 54.840 -0.084 0.000 0.843 109 L CB -0.434 41.563 42.059 -0.103 0.000 1.107 109 L HN 0.053 nan 8.230 nan 0.000 0.487 110 N N 1.041 119.715 118.700 -0.042 0.000 2.326 110 N HA -0.107 4.633 4.740 0.000 0.000 0.239 110 N C 0.604 176.097 175.510 -0.027 0.000 1.301 110 N CA -0.225 52.807 53.050 -0.029 0.000 0.909 110 N CB 0.482 38.958 38.487 -0.018 0.000 1.156 110 N HN 0.552 nan 8.380 nan 0.000 0.462 111 E N 0.099 120.289 120.200 -0.017 0.000 2.097 111 E HA -0.209 4.141 4.350 0.000 0.000 0.196 111 E C 1.659 178.257 176.600 -0.004 0.000 1.000 111 E CA 1.772 58.167 56.400 -0.009 0.000 0.804 111 E CB -0.526 29.174 29.700 -0.001 0.000 0.740 111 E HN 0.655 nan 8.360 nan 0.000 0.454 112 S N -0.556 115.142 115.700 -0.004 0.000 2.371 112 S HA -0.116 4.354 4.470 0.000 0.000 0.224 112 S C 1.756 176.353 174.600 -0.005 0.000 1.029 112 S CA 1.228 59.428 58.200 -0.001 0.000 0.978 112 S CB -0.257 62.943 63.200 -0.000 0.000 0.833 112 S HN 0.328 nan 8.310 nan 0.000 0.466 113 E N 0.822 121.014 120.200 -0.013 0.000 2.110 113 E HA -0.128 4.222 4.350 0.000 0.000 0.193 113 E C 2.208 178.793 176.600 -0.025 0.000 0.988 113 E CA 1.174 57.562 56.400 -0.019 0.000 0.804 113 E CB -0.044 29.639 29.700 -0.027 0.000 0.745 113 E HN 0.528 nan 8.360 nan 0.000 0.458 114 K N 0.457 120.840 120.400 -0.029 0.000 2.026 114 K HA -0.225 4.095 4.320 0.000 0.000 0.208 114 K C 2.285 178.889 176.600 0.007 0.000 1.048 114 K CA 1.351 57.622 56.287 -0.028 0.000 0.929 114 K CB -0.092 32.389 32.500 -0.030 0.000 0.713 114 K HN -0.044 nan 8.250 nan 0.000 0.439 115 Q N 1.352 121.161 119.800 0.014 0.000 2.096 115 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 115 Q C 1.851 177.855 176.000 0.006 0.000 0.982 115 Q CA 1.690 57.505 55.803 0.021 0.000 0.850 115 Q CB 0.036 28.787 28.738 0.022 0.000 0.901 115 Q HN 0.186 nan 8.270 nan 0.000 0.422 116 R N -0.802 119.698 120.500 0.001 0.000 2.070 116 R HA -0.085 4.255 4.340 0.000 0.000 0.232 116 R C 2.619 178.915 176.300 -0.008 0.000 1.138 116 R CA 1.366 57.464 56.100 -0.003 0.000 0.936 116 R CB -0.799 29.500 30.300 -0.002 0.000 0.839 116 R HN 0.221 nan 8.270 nan 0.000 0.429 117 S N 0.699 116.392 115.700 -0.011 0.000 2.368 117 S HA -0.226 4.244 4.470 0.000 0.000 0.226 117 S C 1.563 176.151 174.600 -0.019 0.000 1.044 117 S CA 1.982 60.174 58.200 -0.012 0.000 1.062 117 S CB -0.410 62.777 63.200 -0.021 0.000 0.931 117 S HN 0.378 nan 8.310 nan 0.000 0.440 118 N N 0.335 119.022 118.700 -0.020 0.000 2.069 118 N HA -0.089 4.651 4.740 0.000 0.000 0.191 118 N C 1.808 177.255 175.510 -0.105 0.000 1.031 118 N CA 1.607 54.612 53.050 -0.076 0.000 0.852 118 N CB -0.260 38.187 38.487 -0.068 0.000 1.018 118 N HN 0.330 nan 8.380 nan 0.000 0.423 119 L N 0.777 121.966 121.223 -0.056 0.000 2.056 119 L HA -0.116 4.224 4.340 0.000 0.000 0.207 119 L C 1.711 178.564 176.870 -0.029 0.000 1.078 119 L CA 1.115 55.930 54.840 -0.042 0.000 0.749 119 L CB -0.399 41.652 42.059 -0.013 0.000 0.901 119 L HN 0.252 nan 8.230 nan 0.000 0.433 120 N N -0.073 118.616 118.700 -0.018 0.000 2.348 120 N HA -0.153 4.588 4.740 0.000 0.000 0.185 120 N C 0.727 176.231 175.510 -0.009 0.000 1.019 120 N CA 0.709 53.756 53.050 -0.006 0.000 0.880 120 N CB 0.017 38.503 38.487 -0.001 0.000 0.965 120 N HN 0.382 nan 8.380 nan 0.000 0.437 121 N N -0.106 118.576 118.700 -0.031 0.000 2.235 121 N HA 0.092 4.832 4.740 0.000 0.000 0.231 121 N C -0.712 174.759 175.510 -0.064 0.000 1.177 121 N CA 0.104 53.134 53.050 -0.034 0.000 0.874 121 N CB 1.019 39.487 38.487 -0.032 0.000 1.097 121 N HN -0.064 nan 8.380 nan 0.000 0.518 122 S N 1.212 116.871 115.700 -0.068 0.000 3.697 122 S HA 0.216 4.686 4.470 0.000 0.000 0.207 122 S C 0.434 175.054 174.600 0.033 0.000 1.459 122 S CA -0.450 57.698 58.200 -0.087 0.000 1.122 122 S CB -0.466 62.661 63.200 -0.122 0.000 1.311 122 S HN 0.216 nan 8.310 nan 0.000 0.487 123 V N -1.409 118.554 119.914 0.082 0.000 3.226 123 V HA 0.596 4.716 4.120 0.000 0.000 0.304 123 V C -0.946 175.221 176.094 0.123 0.000 1.336 123 V CA -1.608 60.781 62.300 0.149 0.000 1.066 123 V CB 1.099 32.969 31.823 0.078 0.000 1.087 123 V HN 0.306 nan 8.190 nan 0.000 0.451 124 Y N 1.898 122.013 120.300 -0.309 0.000 2.465 124 Y HA 0.640 5.190 4.550 0.000 0.000 0.331 124 Y C -0.315 175.436 175.900 -0.248 0.000 1.102 124 Y CA -0.083 57.607 58.100 -0.684 0.000 1.358 124 Y CB 1.096 38.656 38.460 -1.500 0.000 1.213 124 Y HN 0.788 nan 8.280 nan 0.000 0.525 125 I N 7.177 127.407 120.570 -0.567 0.000 2.389 125 I HA 0.543 4.713 4.170 0.000 0.000 0.288 125 I C 0.293 175.985 176.117 -0.708 0.000 0.999 125 I CA -0.262 60.767 61.300 -0.451 0.000 1.129 125 I CB 1.015 38.961 38.000 -0.089 0.000 1.288 125 I HN 0.801 nan 8.210 nan 0.000 0.444 126 G N 7.146 115.507 108.800 -0.732 0.000 2.651 126 G HA2 0.423 4.383 3.960 0.000 0.000 0.260 126 G HA3 0.423 4.383 3.960 0.000 0.000 0.260 126 G C -2.607 171.970 174.900 -0.539 0.000 1.216 126 G CA -0.950 43.776 45.100 -0.624 0.000 0.913 126 G HN 0.461 nan 8.290 nan 0.000 0.535 130 P HA -0.036 nan 4.420 nan 0.000 0.226 130 P C 0.722 178.082 177.300 0.100 0.000 1.161 130 P CA 0.901 64.067 63.100 0.111 0.000 0.804 130 P CB 0.313 32.074 31.700 0.102 0.000 0.829 131 N N -0.242 118.524 118.700 0.109 0.000 2.299 131 N HA 0.196 4.936 4.740 0.000 0.000 0.187 131 N C 0.799 176.391 175.510 0.138 0.000 1.099 131 N CA 0.537 53.665 53.050 0.130 0.000 0.867 131 N CB 0.400 38.981 38.487 0.156 0.000 0.974 131 N HN 0.140 nan 8.380 nan 0.000 0.477 132 G N -0.280 108.611 108.800 0.153 0.000 2.337 132 G HA2 0.056 4.016 3.960 0.000 0.000 0.298 132 G HA3 0.056 4.016 3.960 0.000 0.000 0.298 132 G C -2.163 172.872 174.900 0.225 0.000 1.335 132 G CA -0.869 44.332 45.100 0.170 0.000 0.875 132 G HN 0.052 nan 8.290 nan 0.000 0.579 133 D N 0.661 121.201 120.400 0.234 0.000 2.443 133 D HA 0.332 4.972 4.640 0.000 0.000 0.239 133 D C 0.325 176.835 176.300 0.350 0.000 1.136 133 D CA 0.777 54.946 54.000 0.282 0.000 0.879 133 D CB 0.348 41.323 40.800 0.292 0.000 1.195 133 D HN 0.435 nan 8.370 nan 0.000 0.443 134 H N 0.156 119.275 119.070 0.082 0.000 2.679 134 H HA 0.290 4.846 4.556 0.000 0.000 0.367 134 H C -0.399 174.763 175.328 -0.275 0.000 1.162 134 H CA -0.853 55.128 56.048 -0.113 0.000 1.181 134 H CB 1.346 30.926 29.762 -0.303 0.000 1.693 134 H HN 0.356 nan 8.280 nan 0.000 0.538 135 H N 0.724 119.652 119.070 -0.237 0.000 2.487 135 H HA 0.183 4.739 4.556 0.000 0.000 0.333 135 H C -0.936 173.988 175.328 -0.673 0.000 1.114 135 H CA 0.125 55.989 56.048 -0.307 0.000 1.310 135 H CB 0.563 30.197 29.762 -0.214 0.000 1.462 135 H HN 0.386 nan 8.280 nan 0.000 0.516 136 Y N 1.192 121.194 120.300 -0.496 0.000 2.468 136 Y HA 0.317 4.867 4.550 0.000 0.000 0.342 136 Y C -0.706 174.893 175.900 -0.502 0.000 1.021 136 Y CA -1.158 56.565 58.100 -0.629 0.000 1.079 136 Y CB 1.581 39.366 38.460 -1.125 0.000 1.226 136 Y HN 0.406 nan 8.280 nan 0.000 0.460 137 L N 4.375 125.488 121.223 -0.183 0.000 2.305 137 L HA 0.647 4.987 4.340 0.000 0.000 0.284 137 L C -1.355 175.538 176.870 0.039 0.000 1.013 137 L CA -0.422 54.364 54.840 -0.089 0.000 0.819 137 L CB 0.578 42.544 42.059 -0.154 0.000 1.227 137 L HN 0.510 nan 8.230 nan 0.000 0.417 138 I N 4.611 125.244 120.570 0.105 0.000 2.331 138 I HA 0.422 4.592 4.170 0.000 0.000 0.292 138 I C -0.245 175.875 176.117 0.006 0.000 0.998 138 I CA -0.240 61.139 61.300 0.132 0.000 1.267 138 I CB 1.477 39.597 38.000 0.200 0.000 1.386 138 I HN 0.631 nan 8.210 nan 0.000 0.476 139 Q N 5.033 124.815 119.800 -0.030 0.000 2.325 139 Q HA 0.599 4.939 4.340 0.000 0.000 0.270 139 Q C -1.546 174.287 176.000 -0.278 0.000 1.020 139 Q CA -0.581 55.111 55.803 -0.183 0.000 0.785 139 Q CB 2.256 30.922 28.738 -0.120 0.000 1.259 139 Q HN 0.504 nan 8.270 nan 0.000 0.452 140 V N 4.087 123.727 119.914 -0.457 0.000 2.513 140 V HA 0.464 4.584 4.120 0.000 0.000 0.299 140 V C -1.100 174.767 176.094 -0.378 0.000 1.035 140 V CA -0.693 61.359 62.300 -0.415 0.000 0.889 140 V CB 1.153 32.619 31.823 -0.594 0.000 0.988 140 V HN 0.678 nan 8.190 nan 0.000 0.440 141 Y N 1.956 122.259 120.300 0.005 0.000 2.377 141 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 141 Y C 0.413 176.398 175.900 0.141 0.000 1.011 141 Y CA -0.675 57.479 58.100 0.091 0.000 1.093 141 Y CB 1.949 40.397 38.460 -0.020 0.000 1.201 141 Y HN 0.707 nan 8.280 nan 0.000 0.455 142 A N 4.964 127.951 122.820 0.278 0.000 2.276 142 A HA 0.775 5.095 4.320 0.000 0.000 0.316 142 A C -0.986 176.560 177.584 -0.064 0.000 1.229 142 A CA -0.531 51.480 52.037 -0.045 0.000 0.851 142 A CB 0.217 19.149 19.000 -0.113 0.000 1.165 142 A HN 0.810 nan 8.150 nan 0.000 0.513 143 L N 1.428 122.535 121.223 -0.193 0.000 2.313 143 L HA 0.461 4.801 4.340 0.000 0.000 0.268 143 L C 0.421 177.217 176.870 -0.124 0.000 1.010 143 L CA -0.778 54.002 54.840 -0.100 0.000 0.814 143 L CB 1.854 43.853 42.059 -0.099 0.000 1.304 143 L HN 0.853 nan 8.230 nan 0.000 0.441 144 D N 0.581 120.956 120.400 -0.041 0.000 2.368 144 D HA 0.156 4.796 4.640 0.000 0.000 0.218 144 D C -0.128 176.130 176.300 -0.070 0.000 1.112 144 D CA -0.026 53.952 54.000 -0.036 0.000 0.834 144 D CB -0.034 40.785 40.800 0.032 0.000 0.953 144 D HN 0.384 nan 8.370 nan 0.000 0.505 145 I N -4.116 116.366 120.570 -0.147 0.000 2.608 145 I HA 0.461 4.631 4.170 0.000 0.000 0.295 145 I C -2.170 173.846 176.117 -0.168 0.000 1.049 145 I CA -2.658 58.528 61.300 -0.191 0.000 1.063 145 I CB 2.682 40.475 38.000 -0.344 0.000 1.248 145 I HN -0.448 nan 8.210 nan 0.000 0.424 146 P HA -0.020 nan 4.420 nan 0.000 0.222 146 P C -0.161 177.074 177.300 -0.110 0.000 1.153 146 P CA 1.164 64.195 63.100 -0.115 0.000 0.798 146 P CB 0.369 32.015 31.700 -0.090 0.000 0.796 147 K N -0.512 119.815 120.400 -0.121 0.000 2.525 147 K HA 0.375 4.695 4.320 0.000 0.000 0.254 147 K C -1.104 175.410 176.600 -0.143 0.000 0.934 147 K CA -1.032 55.188 56.287 -0.112 0.000 0.802 147 K CB 2.014 34.463 32.500 -0.085 0.000 1.295 147 K HN -0.178 nan 8.250 nan 0.000 0.433 148 L N 1.527 122.660 121.223 -0.150 0.000 2.418 148 L HA 0.320 4.660 4.340 0.000 0.000 0.265 148 L C 0.540 177.306 176.870 -0.174 0.000 1.143 148 L CA 0.062 54.794 54.840 -0.180 0.000 0.809 148 L CB 1.014 42.951 42.059 -0.204 0.000 1.124 148 L HN 0.816 nan 8.230 nan 0.000 0.456 149 A N 5.532 128.251 122.820 -0.169 0.000 3.091 149 A HA 0.518 4.838 4.320 0.000 0.000 0.264 149 A C -0.310 177.156 177.584 -0.196 0.000 1.673 149 A CA -0.142 51.808 52.037 -0.145 0.000 1.362 149 A CB -1.014 17.924 19.000 -0.104 0.000 1.137 149 A HN 0.554 nan 8.150 nan 0.000 0.617 150 L N 0.617 121.680 121.223 -0.267 0.000 2.385 150 L HA 0.558 4.898 4.340 0.000 0.000 0.273 150 L C -0.110 176.605 176.870 -0.258 0.000 0.990 150 L CA -0.500 54.072 54.840 -0.446 0.000 0.821 150 L CB 2.462 43.931 42.059 -0.984 0.000 1.279 150 L HN 0.410 nan 8.230 nan 0.000 0.412 151 K N 2.006 122.340 120.400 -0.110 0.000 2.471 151 K HA 0.686 5.006 4.320 0.000 0.000 0.252 151 K C -0.579 176.171 176.600 0.249 0.000 0.938 151 K CA -0.556 55.772 56.287 0.067 0.000 0.796 151 K CB 2.140 34.661 32.500 0.035 0.000 1.161 151 K HN 0.672 nan 8.250 nan 0.000 0.425 152 A N 4.612 127.606 122.820 0.290 0.000 2.565 152 A HA 0.194 4.514 4.320 0.000 0.000 0.237 152 A C -2.108 175.544 177.584 0.114 0.000 1.053 152 A CA -0.594 51.569 52.037 0.209 0.000 0.755 152 A CB -0.478 18.578 19.000 0.094 0.000 0.980 152 A HN 0.485 nan 8.150 nan 0.000 0.506 153 P HA 0.506 nan 4.420 nan 0.000 0.287 153 P C -1.113 176.223 177.300 0.059 0.000 1.281 153 P CA 0.071 63.149 63.100 -0.038 0.000 0.781 153 P CB 0.478 32.137 31.700 -0.068 0.000 0.903 154 F N 1.341 121.193 119.950 -0.163 0.000 2.588 154 F HA 0.692 5.219 4.527 0.000 0.000 0.310 154 F C -1.362 174.313 175.800 -0.208 0.000 1.082 154 F CA -1.551 56.403 58.000 -0.077 0.000 0.929 154 F CB 0.906 39.907 39.000 0.001 0.000 1.254 154 F HN 0.027 nan 8.300 nan 0.000 0.455 155 F N 2.041 122.067 119.950 0.128 0.000 2.457 155 F HA 0.446 4.973 4.527 0.000 0.000 0.330 155 F C 1.205 177.086 175.800 0.136 0.000 1.069 155 F CA -0.722 57.301 58.000 0.039 0.000 1.009 155 F CB 0.967 39.995 39.000 0.047 0.000 1.276 155 F HN 0.612 nan 8.300 nan 0.000 0.492 156 L N 1.773 123.171 121.223 0.292 0.000 2.043 156 L HA -0.110 4.230 4.340 0.000 0.000 0.212 156 L C 2.212 179.270 176.870 0.313 0.000 1.075 156 L CA 2.315 57.312 54.840 0.261 0.000 0.752 156 L CB -1.324 40.853 42.059 0.197 0.000 0.891 156 L HN 0.784 nan 8.230 nan 0.000 0.432 157 G N -1.433 107.510 108.800 0.239 0.000 2.422 157 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 157 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 157 G C 1.303 176.321 174.900 0.196 0.000 1.146 157 G CA 0.864 46.066 45.100 0.169 0.000 0.769 157 G HN 0.464 nan 8.290 nan 0.000 0.547 158 D N 0.231 120.780 120.400 0.247 0.000 2.149 158 D HA -0.060 4.580 4.640 0.000 0.000 0.201 158 D C 2.401 178.775 176.300 0.122 0.000 0.972 158 D CA 0.149 54.268 54.000 0.198 0.000 0.835 158 D CB -0.097 40.877 40.800 0.290 0.000 0.966 158 D HN 0.184 nan 8.370 nan 0.000 0.476 159 L N 1.180 122.520 121.223 0.195 0.000 2.042 159 L HA -0.195 4.145 4.340 0.000 0.000 0.210 159 L C 2.255 179.053 176.870 -0.119 0.000 1.076 159 L CA 1.747 56.602 54.840 0.026 0.000 0.749 159 L CB -0.531 41.572 42.059 0.075 0.000 0.893 159 L HN 0.171 nan 8.230 nan 0.000 0.432 160 H N -0.359 118.682 119.070 -0.048 0.000 2.389 160 H HA -0.127 4.429 4.556 0.000 0.000 0.299 160 H C 1.791 177.084 175.328 -0.059 0.000 1.081 160 H CA 1.451 57.443 56.048 -0.094 0.000 1.345 160 H CB 0.185 29.908 29.762 -0.066 0.000 1.393 160 H HN 0.431 nan 8.280 nan 0.000 0.520 161 D N 1.003 121.452 120.400 0.083 0.000 2.123 161 D HA -0.083 4.557 4.640 0.000 0.000 0.196 161 D C 1.178 177.485 176.300 0.011 0.000 0.992 161 D CA 1.109 55.133 54.000 0.041 0.000 0.833 161 D CB 0.061 40.884 40.800 0.038 0.000 0.954 161 D HN 0.121 nan 8.370 nan 0.000 0.455 165 N N 2.696 121.307 118.700 -0.148 0.000 2.878 165 N HA -0.190 4.550 4.740 0.000 0.000 0.247 165 N C -0.309 174.920 175.510 -0.468 0.000 1.021 165 N CA 1.493 54.366 53.050 -0.295 0.000 0.873 165 N CB -1.029 37.235 38.487 -0.372 0.000 1.128 165 N HN 0.746 nan 8.380 nan 0.000 0.571 166 H N -0.671 118.387 119.070 -0.021 0.000 3.233 166 H HA 0.343 4.899 4.556 0.000 0.000 0.263 166 H C 0.534 175.850 175.328 -0.019 0.000 1.168 166 H CA -0.214 55.815 56.048 -0.031 0.000 1.159 166 H CB 0.996 30.726 29.762 -0.054 0.000 1.593 166 H HN 0.175 nan 8.280 nan 0.000 0.580 167 I N 3.575 124.199 120.570 0.091 0.000 2.436 167 I HA 0.003 4.173 4.170 0.000 0.000 0.289 167 I C 1.798 177.970 176.117 0.091 0.000 1.083 167 I CA 0.109 61.478 61.300 0.115 0.000 1.372 167 I CB 0.830 38.928 38.000 0.164 0.000 1.408 167 I HN 0.164 nan 8.210 nan 0.000 0.516 168 I N 3.131 123.750 120.570 0.083 0.000 3.941 168 I HA 0.604 4.774 4.170 0.000 0.000 0.321 168 I C 0.735 176.916 176.117 0.107 0.000 1.284 168 I CA 0.008 61.349 61.300 0.068 0.000 1.226 168 I CB 0.184 38.202 38.000 0.030 0.000 1.045 168 I HN 0.542 nan 8.210 nan 0.000 0.420 169 A N 1.254 124.177 122.820 0.172 0.000 2.597 169 A HA 0.793 5.113 4.320 0.000 0.000 0.292 169 A C -1.440 176.332 177.584 0.312 0.000 1.057 169 A CA -0.446 51.749 52.037 0.264 0.000 0.674 169 A CB 1.258 20.489 19.000 0.386 0.000 1.278 169 A HN 0.193 nan 8.150 nan 0.000 0.416 170 I N 0.764 121.369 120.570 0.059 0.000 2.545 170 I HA 0.634 4.804 4.170 0.000 0.000 0.292 170 I C 0.526 176.138 176.117 -0.842 0.000 1.040 170 I CA -0.581 60.519 61.300 -0.334 0.000 1.068 170 I CB 2.572 40.379 38.000 -0.321 0.000 1.251 170 I HN 0.846 nan 8.210 nan 0.000 0.424 171 G N 4.743 112.762 108.800 -1.302 0.000 2.482 171 G HA2 0.772 4.732 3.960 0.000 0.000 0.317 171 G HA3 0.772 4.732 3.960 0.000 0.000 0.317 171 G C -1.070 173.470 174.900 -0.600 0.000 1.241 171 G CA -0.625 43.741 45.100 -1.223 0.000 0.967 171 G HN 0.505 nan 8.290 nan 0.000 0.482 172 R N 0.497 120.780 120.500 -0.361 0.000 2.628 172 R HA 0.596 4.936 4.340 0.000 0.000 0.288 172 R C -1.195 175.051 176.300 -0.090 0.000 0.980 172 R CA -0.940 55.044 56.100 -0.193 0.000 0.891 172 R CB 2.592 32.804 30.300 -0.146 0.000 1.188 172 R HN 0.466 nan 8.270 nan 0.000 0.450 173 K N 1.616 122.006 120.400 -0.017 0.000 2.525 173 K HA 0.264 4.584 4.320 0.000 0.000 0.254 173 K C -1.401 175.263 176.600 0.108 0.000 0.934 173 K CA -0.415 55.906 56.287 0.058 0.000 0.802 173 K CB 1.792 34.351 32.500 0.098 0.000 1.295 173 K HN 0.484 nan 8.250 nan 0.000 0.433 174 E N 2.983 123.249 120.200 0.110 0.000 2.222 174 E HA 0.583 4.933 4.350 0.000 0.000 0.267 174 E C -0.754 175.974 176.600 0.214 0.000 0.963 174 E CA -0.963 55.495 56.400 0.097 0.000 0.837 174 E CB 1.278 31.022 29.700 0.074 0.000 1.183 174 E HN 0.469 nan 8.360 nan 0.000 0.403 175 F N -0.874 119.154 119.950 0.129 0.000 2.685 175 F HA 0.546 5.073 4.527 0.000 0.000 0.315 175 F C -1.750 174.065 175.800 0.025 0.000 1.126 175 F CA -1.402 56.638 58.000 0.066 0.000 0.950 175 F CB 0.758 39.798 39.000 0.065 0.000 1.360 175 F HN 0.133 nan 8.300 nan 0.000 0.469 176 L N 1.935 123.183 121.223 0.043 0.000 2.344 176 L HA 0.524 4.864 4.340 0.000 0.000 0.272 176 L C -1.327 175.686 176.870 0.237 0.000 1.035 176 L CA -0.790 53.897 54.840 -0.255 0.000 0.807 176 L CB 1.550 42.939 42.059 -1.116 0.000 1.237 176 L HN 0.902 nan 8.230 nan 0.000 0.442 177 Y N 2.116 122.556 120.300 0.233 0.000 2.470 177 Y HA 0.315 4.865 4.550 0.000 0.000 0.341 177 Y C -0.029 176.117 175.900 0.410 0.000 1.021 177 Y CA -1.040 57.290 58.100 0.384 0.000 1.025 177 Y CB 1.545 40.160 38.460 0.259 0.000 1.266 177 Y HN 0.451 nan 8.280 nan 0.000 0.448 178 K N 4.173 124.603 120.400 0.051 0.000 2.436 178 K HA -0.016 4.304 4.320 0.000 0.000 0.275 178 K C -0.174 176.554 176.600 0.214 0.000 0.999 178 K CA -0.155 56.188 56.287 0.093 0.000 0.980 178 K CB 0.690 33.088 32.500 -0.170 0.000 0.919 178 K HN 0.849 nan 8.250 nan 0.000 0.484 179 Q N 2.006 121.918 119.800 0.187 0.000 2.348 179 Q HA -0.142 4.198 4.340 0.000 0.000 0.331 179 Q C -0.972 175.151 176.000 0.205 0.000 1.099 179 Q CA 0.432 56.340 55.803 0.174 0.000 1.021 179 Q CB 0.188 28.991 28.738 0.108 0.000 1.166 179 Q HN 0.416 nan 8.270 nan 0.000 0.393 180 F N 6.142 126.143 119.950 0.086 0.000 2.405 180 F HA 0.473 5.000 4.527 0.000 0.000 0.355 180 F C -0.746 175.077 175.800 0.039 0.000 1.121 180 F CA -0.669 57.380 58.000 0.082 0.000 1.112 180 F CB 0.751 39.801 39.000 0.083 0.000 1.126 180 F HN 0.350 nan 8.300 nan 0.000 0.481 181 V N 4.707 124.271 119.914 -0.584 0.000 3.113 181 V HA 0.705 4.825 4.120 0.000 0.000 0.316 181 V C -0.669 174.971 176.094 -0.757 0.000 1.125 181 V CA -0.994 60.979 62.300 -0.545 0.000 1.026 181 V CB 1.937 33.623 31.823 -0.229 0.000 1.080 181 V HN 0.952 nan 8.190 nan 0.000 0.444 182 R N 0.000 120.238 120.500 -0.437 0.000 2.786 182 R HA 0.000 4.340 4.340 0.000 0.000 0.208 182 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 182 R CB 0.000 30.206 30.300 -0.156 0.000 0.687 182 R HN 0.000 nan 8.270 nan 0.000 0.535