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 2qn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPPVYDTEG HELSADGSYY VLPASPGHGG GLTMAPRVLP cPLLVAQETD DATA SEQUENCE ERRKGFPVRF TPWGGAAAPE DRTIRVSTDV RIRFNAATIc VQSTEWHVGX DATA SEQUENCE XXXXXXRRVV TGPLXXXXXX GRENAFRVEK YGGGYKLVSc RDScQDLGVS DATA SEQUENCE RDGARAWLGA SQPPHVVVFK KA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 P HA 0.460 nan 4.420 nan 0.000 0.271 2 P C -2.704 174.581 177.300 -0.024 0.000 1.233 2 P CA -0.723 62.370 63.100 -0.013 0.000 0.789 2 P CB -0.602 31.088 31.700 -0.017 0.000 0.951 3 P HA 0.193 nan 4.420 nan 0.000 0.269 3 P C -2.477 174.747 177.300 -0.126 0.000 1.215 3 P CA -1.163 61.926 63.100 -0.018 0.000 0.780 3 P CB -1.093 30.640 31.700 0.057 0.000 0.898 4 P HA 0.030 nan 4.420 nan 0.000 0.272 4 P C -0.456 176.450 177.300 -0.656 0.000 1.223 4 P CA 0.023 62.858 63.100 -0.443 0.000 0.784 4 P CB 0.270 31.654 31.700 -0.527 0.000 0.923 5 V N 2.850 122.386 119.914 -0.629 0.000 2.583 5 V HA 0.117 4.237 4.120 0.000 0.000 0.287 5 V C -0.176 175.493 176.094 -0.708 0.000 1.051 5 V CA 0.235 62.119 62.300 -0.693 0.000 1.010 5 V CB -0.563 30.699 31.823 -0.936 0.000 0.988 5 V HN 0.374 nan 8.190 nan 0.000 0.478 6 Y N 2.247 122.523 120.300 -0.040 0.000 2.409 6 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 6 Y C 0.429 176.392 175.900 0.105 0.000 1.033 6 Y CA -1.502 56.625 58.100 0.044 0.000 1.094 6 Y CB 1.011 39.545 38.460 0.124 0.000 1.210 6 Y HN 0.823 nan 8.280 nan 0.000 0.456 7 D N -1.415 119.142 120.400 0.262 0.000 2.447 7 D HA 0.054 4.694 4.640 0.000 0.000 0.265 7 D C 1.163 177.632 176.300 0.282 0.000 1.250 7 D CA -0.122 54.059 54.000 0.302 0.000 1.046 7 D CB 0.159 41.190 40.800 0.385 0.000 1.095 7 D HN 0.593 nan 8.370 nan 0.000 0.555 8 T N -3.231 111.481 114.554 0.263 0.000 2.962 8 T HA -0.095 4.255 4.350 0.000 0.000 0.270 8 T C 1.075 175.842 174.700 0.112 0.000 1.088 8 T CA 0.929 63.133 62.100 0.174 0.000 1.127 8 T CB -0.435 68.529 68.868 0.159 0.000 0.883 8 T HN 0.524 nan 8.240 nan 0.000 0.493 9 E N 0.800 121.073 120.200 0.122 0.000 2.465 9 E HA 0.370 4.720 4.350 0.000 0.000 0.191 9 E C 1.478 177.951 176.600 -0.211 0.000 1.053 9 E CA 0.085 56.490 56.400 0.008 0.000 0.869 9 E CB -0.166 29.608 29.700 0.123 0.000 0.977 9 E HN 0.629 nan 8.360 nan 0.000 0.483 10 G N 1.689 110.432 108.800 -0.094 0.000 2.162 10 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 10 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 10 G C -0.005 174.835 174.900 -0.101 0.000 0.976 10 G CA 0.035 45.047 45.100 -0.146 0.000 0.655 10 G HN 0.358 nan 8.290 nan 0.000 0.533 11 H N 0.856 120.048 119.070 0.204 0.000 2.511 11 H HA 0.362 4.919 4.556 0.000 0.000 0.346 11 H C 0.708 176.194 175.328 0.263 0.000 1.128 11 H CA -0.313 55.864 56.048 0.216 0.000 1.342 11 H CB 0.709 30.570 29.762 0.165 0.000 1.470 11 H HN 0.485 nan 8.280 nan 0.000 0.546 12 E N 1.413 121.812 120.200 0.332 0.000 2.452 12 E HA -0.011 4.339 4.350 0.000 0.000 0.261 12 E C -0.118 176.473 176.600 -0.015 0.000 0.987 12 E CA -0.391 56.039 56.400 0.050 0.000 0.926 12 E CB 0.658 30.357 29.700 -0.003 0.000 0.934 12 E HN 0.155 nan 8.360 nan 0.000 0.452 13 L N 2.488 123.562 121.223 -0.248 0.000 2.456 13 L HA 0.026 4.366 4.340 0.000 0.000 0.272 13 L C 0.401 177.160 176.870 -0.185 0.000 1.189 13 L CA 0.930 55.544 54.840 -0.378 0.000 0.846 13 L CB 1.017 42.570 42.059 -0.844 0.000 1.111 13 L HN 0.383 nan 8.230 nan 0.000 0.475 14 S N 1.556 117.265 115.700 0.014 0.000 2.566 14 S HA 0.695 5.165 4.470 0.000 0.000 0.298 14 S C 0.856 175.515 174.600 0.099 0.000 1.083 14 S CA -0.170 58.057 58.200 0.047 0.000 0.978 14 S CB 1.657 64.909 63.200 0.087 0.000 1.073 14 S HN 0.713 nan 8.310 nan 0.000 0.491 15 A N 2.473 125.320 122.820 0.046 0.000 2.070 15 A HA -0.007 4.314 4.320 0.000 0.000 0.220 15 A C 1.409 179.030 177.584 0.062 0.000 1.159 15 A CA 1.578 53.653 52.037 0.063 0.000 0.656 15 A CB -0.561 18.453 19.000 0.024 0.000 0.800 15 A HN 0.843 nan 8.150 nan 0.000 0.453 16 D N -0.118 120.314 120.400 0.053 0.000 2.277 16 D HA 0.074 4.714 4.640 0.000 0.000 0.208 16 D C 1.236 177.543 176.300 0.011 0.000 0.962 16 D CA 1.021 55.035 54.000 0.024 0.000 0.865 16 D CB -0.228 40.579 40.800 0.011 0.000 0.939 16 D HN 0.407 nan 8.370 nan 0.000 0.510 17 G N -0.567 108.268 108.800 0.058 0.000 2.547 17 G HA2 0.445 4.406 3.960 0.000 0.000 0.291 17 G HA3 0.445 4.406 3.960 0.000 0.000 0.291 17 G C -0.396 174.374 174.900 -0.216 0.000 1.211 17 G CA -0.249 44.781 45.100 -0.117 0.000 0.950 17 G HN -0.018 nan 8.290 nan 0.000 0.504 18 S N -1.070 114.311 115.700 -0.531 0.000 2.526 18 S HA 0.643 5.113 4.470 0.000 0.000 0.293 18 S C -1.679 172.487 174.600 -0.724 0.000 1.092 18 S CA -0.252 57.706 58.200 -0.404 0.000 0.980 18 S CB 1.375 64.415 63.200 -0.266 0.000 1.048 18 S HN 0.454 nan 8.310 nan 0.000 0.483 19 Y N 0.664 120.940 120.300 -0.041 0.000 2.386 19 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 19 Y C -0.781 175.170 175.900 0.085 0.000 1.002 19 Y CA -1.034 57.118 58.100 0.087 0.000 1.068 19 Y CB 0.761 39.388 38.460 0.279 0.000 1.203 19 Y HN 0.574 nan 8.280 nan 0.000 0.443 20 Y N 1.589 122.097 120.300 0.347 0.000 2.497 20 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 20 Y C 0.256 176.376 175.900 0.367 0.000 1.199 20 Y CA -0.389 57.901 58.100 0.315 0.000 1.425 20 Y CB 0.428 39.014 38.460 0.209 0.000 1.291 20 Y HN 0.263 nan 8.280 nan 0.000 0.562 21 V N 6.120 126.331 119.914 0.495 0.000 2.277 21 V HA 0.278 4.398 4.120 0.000 0.000 0.269 21 V C -0.160 176.082 176.094 0.246 0.000 1.036 21 V CA -0.595 61.920 62.300 0.360 0.000 0.821 21 V CB -0.303 31.788 31.823 0.448 0.000 1.052 21 V HN 0.551 nan 8.190 nan 0.000 0.462 22 L N 5.809 127.107 121.223 0.125 0.000 2.334 22 L HA 0.615 4.955 4.340 0.000 0.000 0.270 22 L C -2.440 174.423 176.870 -0.012 0.000 1.018 22 L CA -2.205 52.690 54.840 0.093 0.000 0.811 22 L CB 2.168 44.276 42.059 0.081 0.000 1.271 22 L HN 0.310 nan 8.230 nan 0.000 0.443 23 P HA 0.051 nan 4.420 nan 0.000 0.272 23 P C -0.103 177.108 177.300 -0.148 0.000 1.223 23 P CA -0.114 62.903 63.100 -0.139 0.000 0.784 23 P CB 0.842 32.534 31.700 -0.013 0.000 0.923 24 A N 1.441 124.121 122.820 -0.232 0.000 2.066 24 A HA 0.050 4.371 4.320 0.000 0.000 0.218 24 A C 0.733 178.234 177.584 -0.139 0.000 1.157 24 A CA 1.423 53.357 52.037 -0.172 0.000 0.670 24 A CB -0.314 18.574 19.000 -0.187 0.000 0.804 24 A HN 0.517 nan 8.150 nan 0.000 0.453 25 S N -0.599 114.993 115.700 -0.180 0.000 2.595 25 S HA 0.592 5.062 4.470 0.000 0.000 0.281 25 S C -2.991 171.664 174.600 0.092 0.000 1.117 25 S CA -1.142 57.024 58.200 -0.056 0.000 0.873 25 S CB 1.830 64.997 63.200 -0.055 0.000 1.108 25 S HN 0.068 nan 8.310 nan 0.000 0.477 26 P HA 0.332 nan 4.420 nan 0.000 0.270 26 P C 0.728 178.141 177.300 0.189 0.000 1.223 26 P CA 0.506 63.680 63.100 0.123 0.000 0.785 26 P CB 0.139 31.875 31.700 0.060 0.000 0.923 27 G N 0.587 109.448 108.800 0.101 0.000 2.136 27 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 27 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 27 G C 0.265 175.098 174.900 -0.112 0.000 0.989 27 G CA 0.149 45.244 45.100 -0.009 0.000 0.682 27 G HN 0.685 nan 8.290 nan 0.000 0.522 28 H N -0.422 118.668 119.070 0.034 0.000 2.662 28 H HA 0.501 5.057 4.556 0.000 0.000 0.268 28 H C 1.372 176.753 175.328 0.087 0.000 1.152 28 H CA 0.991 57.079 56.048 0.067 0.000 1.072 28 H CB 0.715 30.525 29.762 0.080 0.000 1.660 28 H HN 1.410 nan 8.280 nan 0.000 0.584 29 G N -0.453 108.423 108.800 0.128 0.000 2.660 29 G HA2 -0.025 3.935 3.960 0.000 0.000 0.215 29 G HA3 -0.025 3.935 3.960 0.000 0.000 0.215 29 G C 0.419 175.370 174.900 0.086 0.000 1.345 29 G CA -0.531 44.614 45.100 0.076 0.000 0.877 29 G HN 0.600 nan 8.290 nan 0.000 0.549 30 G N -1.080 107.753 108.800 0.054 0.000 2.857 30 G HA2 0.857 4.817 3.960 0.000 0.000 0.217 30 G HA3 0.857 4.817 3.960 0.000 0.000 0.217 30 G C 0.814 175.771 174.900 0.095 0.000 1.357 30 G CA 0.381 45.509 45.100 0.047 0.000 1.033 30 G HN 1.837 nan 8.290 nan 0.000 0.571 31 G N -1.569 107.281 108.800 0.084 0.000 2.563 31 G HA2 0.488 4.448 3.960 0.000 0.000 0.283 31 G HA3 0.488 4.448 3.960 0.000 0.000 0.283 31 G C -0.350 174.662 174.900 0.185 0.000 1.309 31 G CA -0.761 44.440 45.100 0.169 0.000 1.022 31 G HN 0.484 nan 8.290 nan 0.000 0.501 32 L N -0.438 120.971 121.223 0.311 0.000 2.334 32 L HA 0.558 4.899 4.340 0.000 0.000 0.277 32 L C 0.681 177.760 176.870 0.348 0.000 1.075 32 L CA -0.383 54.675 54.840 0.363 0.000 0.804 32 L CB 1.738 44.130 42.059 0.554 0.000 1.174 32 L HN 0.579 nan 8.230 nan 0.000 0.438 33 T N 2.666 117.342 114.554 0.202 0.000 2.804 33 T HA 0.670 5.020 4.350 0.000 0.000 0.290 33 T C -1.014 173.649 174.700 -0.062 0.000 1.099 33 T CA -0.787 61.298 62.100 -0.025 0.000 1.011 33 T CB 1.623 70.449 68.868 -0.070 0.000 1.291 33 T HN 0.553 nan 8.240 nan 0.000 0.523 34 M N 1.881 121.408 119.600 -0.122 0.000 2.311 34 M HA 0.888 5.368 4.480 0.000 0.000 0.325 34 M C -0.920 175.444 176.300 0.106 0.000 1.061 34 M CA -1.057 54.252 55.300 0.015 0.000 0.957 34 M CB 1.689 34.239 32.600 -0.083 0.000 1.646 34 M HN 0.634 nan 8.290 nan 0.000 0.434 35 A N 3.384 126.324 122.820 0.200 0.000 2.549 35 A HA 0.951 5.271 4.320 0.000 0.000 0.297 35 A C -3.043 174.715 177.584 0.291 0.000 1.061 35 A CA -1.327 50.846 52.037 0.226 0.000 0.690 35 A CB 1.779 20.893 19.000 0.190 0.000 1.287 35 A HN 0.663 nan 8.150 nan 0.000 0.402 36 P HA 0.294 nan 4.420 nan 0.000 0.277 36 P C -0.007 177.407 177.300 0.190 0.000 1.240 36 P CA -0.158 63.019 63.100 0.129 0.000 0.798 36 P CB 1.744 33.495 31.700 0.085 0.000 0.979 37 R N 1.615 122.089 120.500 -0.043 0.000 2.140 37 R HA 0.180 4.520 4.340 0.000 0.000 0.200 37 R C 1.215 177.499 176.300 -0.027 0.000 1.069 37 R CA 0.618 56.653 56.100 -0.108 0.000 1.088 37 R CB 0.233 30.174 30.300 -0.599 0.000 1.012 37 R HN 0.308 nan 8.270 nan 0.000 0.500 38 V N 0.177 120.064 119.914 -0.045 0.000 3.368 38 V HA 0.252 4.372 4.120 0.000 0.000 0.255 38 V C -0.006 176.090 176.094 0.002 0.000 1.466 38 V CA -0.114 62.186 62.300 -0.001 0.000 1.095 38 V CB 0.868 32.682 31.823 -0.014 0.000 0.899 38 V HN 0.049 nan 8.190 nan 0.000 0.440 39 L N 2.628 123.842 121.223 -0.015 0.000 2.380 39 L HA 0.257 4.598 4.340 0.000 0.000 0.273 39 L C -0.979 175.891 176.870 0.000 0.000 1.138 39 L CA -1.000 53.835 54.840 -0.009 0.000 0.832 39 L CB 0.770 42.818 42.059 -0.018 0.000 1.124 39 L HN 0.102 nan 8.230 nan 0.000 0.454 40 P HA -0.036 nan 4.420 nan 0.000 0.226 40 P C -0.220 177.090 177.300 0.016 0.000 1.153 40 P CA 0.568 63.679 63.100 0.019 0.000 0.777 40 P CB 0.186 31.897 31.700 0.019 0.000 0.794 41 c N 0.770 119.374 118.600 0.007 0.000 2.797 41 c HA 0.536 5.106 4.570 0.000 0.000 0.306 41 c C -2.324 171.764 174.090 -0.003 0.000 1.207 41 c CA -1.538 54.796 56.329 0.008 0.000 1.507 41 c CB 2.277 44.795 42.510 0.013 0.000 2.028 41 c HN 0.176 nan 8.230 nan 0.000 0.475 42 P HA 0.369 nan 4.420 nan 0.000 0.276 42 P C -1.153 176.143 177.300 -0.008 0.000 1.252 42 P CA -0.173 62.931 63.100 0.007 0.000 0.802 42 P CB 0.633 32.343 31.700 0.018 0.000 1.035 43 L N 0.827 122.060 121.223 0.017 0.000 2.371 43 L HA 0.266 4.606 4.340 0.000 0.000 0.272 43 L C 0.467 177.344 176.870 0.011 0.000 1.124 43 L CA -0.654 54.207 54.840 0.036 0.000 0.816 43 L CB 0.045 42.141 42.059 0.061 0.000 1.129 43 L HN 0.224 nan 8.230 nan 0.000 0.448 44 L N 2.199 123.435 121.223 0.022 0.000 2.313 44 L HA 0.476 4.817 4.340 0.000 0.000 0.268 44 L C -0.198 176.764 176.870 0.153 0.000 1.010 44 L CA -0.514 54.307 54.840 -0.032 0.000 0.814 44 L CB 1.835 43.711 42.059 -0.305 0.000 1.304 44 L HN 0.152 nan 8.230 nan 0.000 0.441 45 V N 1.674 121.608 119.914 0.032 0.000 2.408 45 V HA 0.689 4.809 4.120 0.000 0.000 0.267 45 V C 0.320 176.536 176.094 0.204 0.000 1.047 45 V CA -0.399 61.915 62.300 0.024 0.000 0.937 45 V CB 0.586 32.087 31.823 -0.537 0.000 0.999 45 V HN 0.835 nan 8.190 nan 0.000 0.472 46 A N 4.609 127.537 122.820 0.180 0.000 2.322 46 A HA 0.739 5.059 4.320 0.000 0.000 0.327 46 A C -0.466 177.081 177.584 -0.061 0.000 1.134 46 A CA -0.716 51.296 52.037 -0.042 0.000 0.831 46 A CB 1.495 20.296 19.000 -0.331 0.000 1.288 46 A HN 0.720 nan 8.150 nan 0.000 0.472 47 Q N 0.932 120.634 119.800 -0.164 0.000 2.271 47 Q HA 0.260 4.600 4.340 0.000 0.000 0.258 47 Q C -0.795 175.123 176.000 -0.137 0.000 0.936 47 Q CA -0.605 55.130 55.803 -0.114 0.000 0.909 47 Q CB 0.852 29.480 28.738 -0.182 0.000 1.253 47 Q HN 0.707 nan 8.270 nan 0.000 0.440 48 E N 2.303 122.457 120.200 -0.077 0.000 2.465 48 E HA -0.050 4.301 4.350 0.000 0.000 0.260 48 E C 0.857 177.406 176.600 -0.085 0.000 0.980 48 E CA 0.583 56.928 56.400 -0.092 0.000 0.927 48 E CB 1.132 30.792 29.700 -0.065 0.000 0.934 48 E HN 0.805 nan 8.360 nan 0.000 0.459 49 T N -0.948 113.544 114.554 -0.105 0.000 2.951 49 T HA -0.134 4.216 4.350 0.000 0.000 0.268 49 T C 0.666 175.334 174.700 -0.054 0.000 1.073 49 T CA 0.318 62.368 62.100 -0.084 0.000 1.134 49 T CB 0.165 68.973 68.868 -0.100 0.000 0.884 49 T HN 0.235 nan 8.240 nan 0.000 0.479 50 D N 1.729 122.096 120.400 -0.056 0.000 2.325 50 D HA 0.110 4.751 4.640 0.000 0.000 0.251 50 D C 0.999 177.280 176.300 -0.032 0.000 1.196 50 D CA -0.245 53.728 54.000 -0.044 0.000 0.866 50 D CB 1.270 42.038 40.800 -0.053 0.000 1.101 50 D HN 0.431 nan 8.370 nan 0.000 0.476 51 E N 3.365 123.555 120.200 -0.017 0.000 2.209 51 E HA -0.198 4.153 4.350 0.000 0.000 0.196 51 E C 1.218 177.807 176.600 -0.019 0.000 0.993 51 E CA 0.882 57.280 56.400 -0.003 0.000 0.819 51 E CB 0.298 30.003 29.700 0.009 0.000 0.745 51 E HN 0.437 nan 8.360 nan 0.000 0.477 52 R N 0.016 120.496 120.500 -0.033 0.000 2.276 52 R HA 0.072 4.412 4.340 0.000 0.000 0.203 52 R C 0.348 176.606 176.300 -0.070 0.000 1.017 52 R CA 0.236 56.308 56.100 -0.047 0.000 1.010 52 R CB 0.076 30.350 30.300 -0.044 0.000 0.900 52 R HN -0.051 nan 8.270 nan 0.000 0.469 53 R N 1.187 121.645 120.500 -0.070 0.000 2.198 53 R HA 0.145 4.486 4.340 0.000 0.000 0.339 53 R C 0.603 176.847 176.300 -0.095 0.000 1.020 53 R CA -0.142 55.901 56.100 -0.096 0.000 0.864 53 R CB 0.976 31.216 30.300 -0.099 0.000 1.105 53 R HN -0.028 nan 8.270 nan 0.000 0.463 54 K N 2.012 122.323 120.400 -0.149 0.000 2.432 54 K HA 0.017 4.338 4.320 0.000 0.000 0.196 54 K C 1.089 177.703 176.600 0.024 0.000 1.038 54 K CA 0.569 56.763 56.287 -0.155 0.000 0.986 54 K CB 0.130 32.301 32.500 -0.550 0.000 0.782 54 K HN 0.937 nan 8.250 nan 0.000 0.485 55 G N 1.394 110.152 108.800 -0.069 0.000 2.569 55 G HA2 -0.305 3.655 3.960 0.000 0.000 0.259 55 G HA3 -0.305 3.655 3.960 0.000 0.000 0.259 55 G C -0.556 174.299 174.900 -0.075 0.000 1.263 55 G CA -0.414 44.608 45.100 -0.130 0.000 0.928 55 G HN 0.134 nan 8.290 nan 0.000 0.572 56 F N 2.879 122.928 119.950 0.165 0.000 2.450 56 F HA 0.607 5.134 4.527 0.000 0.000 0.332 56 F C -1.313 174.655 175.800 0.279 0.000 1.093 56 F CA -1.718 56.365 58.000 0.138 0.000 1.003 56 F CB 2.032 40.923 39.000 -0.182 0.000 1.151 56 F HN 0.340 nan 8.300 nan 0.000 0.474 57 P HA 0.284 nan 4.420 nan 0.000 0.277 57 P C -0.956 176.453 177.300 0.183 0.000 1.240 57 P CA -0.253 62.821 63.100 -0.044 0.000 0.798 57 P CB 1.608 33.015 31.700 -0.488 0.000 0.979 58 V N 0.018 119.962 119.914 0.050 0.000 2.881 58 V HA 0.710 4.831 4.120 0.000 0.000 0.316 58 V C -0.199 175.732 176.094 -0.271 0.000 1.070 58 V CA -0.963 61.204 62.300 -0.221 0.000 0.976 58 V CB 1.999 33.439 31.823 -0.638 0.000 1.038 58 V HN 0.338 nan 8.190 nan 0.000 0.446 59 R N 1.873 122.129 120.500 -0.407 0.000 2.562 59 R HA 0.585 4.925 4.340 0.000 0.000 0.298 59 R C -1.582 174.413 176.300 -0.508 0.000 0.961 59 R CA -0.292 55.641 56.100 -0.279 0.000 0.881 59 R CB 1.904 32.110 30.300 -0.157 0.000 1.159 59 R HN 0.772 nan 8.270 nan 0.000 0.450 60 F N 0.241 120.090 119.950 -0.169 0.000 2.422 60 F HA 0.382 4.909 4.527 0.000 0.000 0.333 60 F C 0.698 176.421 175.800 -0.128 0.000 1.095 60 F CA -0.233 57.641 58.000 -0.209 0.000 1.038 60 F CB 1.992 40.827 39.000 -0.275 0.000 1.156 60 F HN 0.171 nan 8.300 nan 0.000 0.483 61 T N 4.101 118.698 114.554 0.071 0.000 2.890 61 T HA 0.335 4.685 4.350 0.000 0.000 0.295 61 T C -2.721 172.031 174.700 0.087 0.000 0.993 61 T CA -1.597 60.530 62.100 0.045 0.000 0.979 61 T CB 1.652 70.518 68.868 -0.004 0.000 0.967 61 T HN 0.130 nan 8.240 nan 0.000 0.441 62 P HA -0.036 nan 4.420 nan 0.000 0.265 62 P C -0.035 177.357 177.300 0.153 0.000 1.187 62 P CA -0.465 62.696 63.100 0.102 0.000 0.766 62 P CB 0.521 32.251 31.700 0.050 0.000 0.820 63 W N 3.392 124.690 121.300 -0.003 0.000 2.347 63 W HA 0.170 4.830 4.660 0.000 0.000 0.333 63 W C 0.966 177.481 176.519 -0.006 0.000 1.383 63 W CA 1.725 59.070 57.345 0.001 0.000 1.283 63 W CB 0.108 29.568 29.460 0.000 0.000 1.253 63 W HN 0.799 nan 8.180 nan 0.000 0.563 64 G N 3.152 111.721 108.800 -0.386 0.000 2.253 64 G HA2 -0.040 3.920 3.960 0.000 0.000 0.209 64 G HA3 -0.040 3.920 3.960 0.000 0.000 0.209 64 G C 0.696 175.479 174.900 -0.195 0.000 0.997 64 G CA 0.272 45.210 45.100 -0.270 0.000 0.640 64 G HN 1.659 nan 8.290 nan 0.000 0.496 65 G N 0.437 109.145 108.800 -0.153 0.000 2.556 65 G HA2 0.121 4.081 3.960 0.000 0.000 0.283 65 G HA3 0.121 4.081 3.960 0.000 0.000 0.283 65 G C 1.554 176.412 174.900 -0.068 0.000 1.177 65 G CA 2.416 47.451 45.100 -0.108 0.000 0.978 65 G HN 1.941 nan 8.290 nan 0.000 0.554 66 A N -0.324 122.457 122.820 -0.064 0.000 2.070 66 A HA 0.372 4.692 4.320 0.000 0.000 0.220 66 A C 2.701 180.260 177.584 -0.041 0.000 1.159 66 A CA 2.946 54.955 52.037 -0.046 0.000 0.656 66 A CB -0.669 18.306 19.000 -0.043 0.000 0.800 66 A HN 2.254 nan 8.150 nan 0.000 0.453 67 A N -0.896 121.892 122.820 -0.053 0.000 2.251 67 A HA 0.621 4.941 4.320 0.000 0.000 0.209 67 A C 1.270 178.836 177.584 -0.030 0.000 1.187 67 A CA 0.620 52.632 52.037 -0.042 0.000 0.823 67 A CB -0.680 18.290 19.000 -0.051 0.000 0.846 67 A HN 0.861 nan 8.150 nan 0.000 0.486 68 A N 0.950 123.752 122.820 -0.029 0.000 2.406 68 A HA 0.526 4.846 4.320 0.000 0.000 0.243 68 A C -2.135 175.448 177.584 -0.002 0.000 1.082 68 A CA -1.082 50.952 52.037 -0.004 0.000 0.786 68 A CB -0.485 18.519 19.000 0.007 0.000 1.029 68 A HN 0.250 nan 8.150 nan 0.000 0.495 69 P HA 0.002 nan 4.420 nan 0.000 0.267 69 P C 0.416 177.715 177.300 -0.003 0.000 1.195 69 P CA 0.164 63.265 63.100 0.002 0.000 0.773 69 P CB 0.348 32.051 31.700 0.006 0.000 0.837 70 E N 0.069 120.266 120.200 -0.004 0.000 2.204 70 E HA -0.159 4.191 4.350 0.000 0.000 0.194 70 E C 0.329 176.925 176.600 -0.007 0.000 0.989 70 E CA 0.665 57.061 56.400 -0.006 0.000 0.824 70 E CB -0.140 29.556 29.700 -0.006 0.000 0.756 70 E HN 0.511 nan 8.360 nan 0.000 0.477 71 D N 1.021 121.417 120.400 -0.008 0.000 2.367 71 D HA -0.045 4.595 4.640 0.000 0.000 0.255 71 D C 0.151 176.440 176.300 -0.017 0.000 1.300 71 D CA 0.136 54.129 54.000 -0.012 0.000 0.959 71 D CB 0.282 41.074 40.800 -0.013 0.000 1.064 71 D HN -0.146 nan 8.370 nan 0.000 0.509 72 R N 2.740 123.229 120.500 -0.018 0.000 2.586 72 R HA 0.115 4.456 4.340 0.000 0.000 0.306 72 R C 0.149 176.425 176.300 -0.041 0.000 1.079 72 R CA -0.258 55.829 56.100 -0.021 0.000 1.083 72 R CB -0.527 29.766 30.300 -0.011 0.000 1.306 72 R HN 0.305 nan 8.270 nan 0.000 0.567 73 T N 2.501 117.022 114.554 -0.056 0.000 2.928 73 T HA 0.091 4.441 4.350 0.000 0.000 0.305 73 T C 0.753 175.366 174.700 -0.145 0.000 1.035 73 T CA 0.264 62.306 62.100 -0.097 0.000 1.145 73 T CB 0.763 69.577 68.868 -0.091 0.000 0.963 73 T HN -0.042 nan 8.240 nan 0.000 0.545 74 I N 4.455 124.884 120.570 -0.235 0.000 2.371 74 I HA 0.338 4.508 4.170 0.000 0.000 0.290 74 I C 0.867 176.765 176.117 -0.364 0.000 1.028 74 I CA -0.025 61.077 61.300 -0.330 0.000 1.345 74 I CB 0.562 38.234 38.000 -0.548 0.000 1.407 74 I HN 0.523 nan 8.210 nan 0.000 0.501 75 R N 3.978 124.309 120.500 -0.281 0.000 2.854 75 R HA 0.643 4.984 4.340 0.000 0.000 0.271 75 R C -0.528 175.645 176.300 -0.211 0.000 0.996 75 R CA -0.917 55.041 56.100 -0.236 0.000 0.961 75 R CB 2.450 32.665 30.300 -0.143 0.000 1.182 75 R HN 0.491 nan 8.270 nan 0.000 0.479 76 V N -0.528 119.297 119.914 -0.148 0.000 3.096 76 V HA 0.083 4.203 4.120 0.000 0.000 0.306 76 V C 0.413 176.482 176.094 -0.042 0.000 1.088 76 V CA -0.232 62.029 62.300 -0.066 0.000 1.129 76 V CB 1.256 33.102 31.823 0.039 0.000 1.014 76 V HN 0.973 nan 8.190 nan 0.000 0.486 77 S N 0.615 116.306 115.700 -0.015 0.000 3.533 77 S HA -0.166 4.304 4.470 0.000 0.000 0.347 77 S C 0.404 174.980 174.600 -0.040 0.000 1.101 77 S CA 1.095 59.286 58.200 -0.015 0.000 1.009 77 S CB -2.320 60.878 63.200 -0.002 0.000 0.916 77 S HN 1.343 nan 8.310 nan 0.000 0.496 78 T N 2.067 116.588 114.554 -0.054 0.000 2.881 78 T HA 0.337 4.687 4.350 0.000 0.000 0.290 78 T C -0.597 174.066 174.700 -0.062 0.000 1.000 78 T CA -0.825 61.240 62.100 -0.059 0.000 0.978 78 T CB 1.304 70.139 68.868 -0.055 0.000 0.997 78 T HN 0.088 nan 8.240 nan 0.000 0.443 79 D N 2.739 123.072 120.400 -0.112 0.000 2.493 79 D HA 0.301 4.941 4.640 0.000 0.000 0.240 79 D C 0.347 176.690 176.300 0.071 0.000 1.142 79 D CA 0.343 54.235 54.000 -0.180 0.000 0.872 79 D CB 0.760 41.191 40.800 -0.614 0.000 1.173 79 D HN 0.409 nan 8.370 nan 0.000 0.467 80 V N -0.085 119.924 119.914 0.159 0.000 3.114 80 V HA 0.617 4.737 4.120 0.000 0.000 0.308 80 V C -0.310 176.021 176.094 0.395 0.000 1.168 80 V CA -1.223 61.245 62.300 0.280 0.000 1.015 80 V CB 2.372 34.314 31.823 0.198 0.000 1.050 80 V HN 0.327 nan 8.190 nan 0.000 0.433 81 R N 1.627 122.324 120.500 0.329 0.000 2.598 81 R HA 0.818 5.159 4.340 0.000 0.000 0.279 81 R C -1.143 175.132 176.300 -0.041 0.000 0.984 81 R CA -0.682 55.572 56.100 0.258 0.000 0.999 81 R CB 1.972 32.375 30.300 0.172 0.000 1.114 81 R HN 0.758 nan 8.270 nan 0.000 0.493 82 I N 2.237 122.638 120.570 -0.281 0.000 2.582 82 I HA 0.454 4.624 4.170 0.000 0.000 0.292 82 I C -0.320 175.269 176.117 -0.881 0.000 1.066 82 I CA -0.861 59.897 61.300 -0.903 0.000 1.053 82 I CB 2.066 39.075 38.000 -1.651 0.000 1.241 82 I HN 0.605 nan 8.210 nan 0.000 0.421 83 R N 3.835 123.859 120.500 -0.793 0.000 2.836 83 R HA 0.618 4.958 4.340 0.000 0.000 0.269 83 R C -1.770 174.271 176.300 -0.432 0.000 1.010 83 R CA -0.784 55.024 56.100 -0.486 0.000 0.930 83 R CB 1.336 31.528 30.300 -0.179 0.000 1.218 83 R HN 0.156 nan 8.270 nan 0.000 0.473 84 F N 0.996 120.929 119.950 -0.028 0.000 2.412 84 F HA 0.216 4.744 4.527 0.000 0.000 0.348 84 F C 0.727 176.471 175.800 -0.094 0.000 1.102 84 F CA -0.413 57.578 58.000 -0.015 0.000 1.196 84 F CB 1.046 40.066 39.000 0.034 0.000 1.144 84 F HN 0.595 nan 8.300 nan 0.000 0.541 85 N N 2.722 121.494 118.700 0.120 0.000 3.034 85 N HA 0.540 5.280 4.740 0.000 0.000 0.265 85 N C -1.305 174.205 175.510 0.000 0.000 1.166 85 N CA 0.036 53.096 53.050 0.016 0.000 1.081 85 N CB 0.021 38.493 38.487 -0.025 0.000 1.378 85 N HN 0.671 nan 8.380 nan 0.000 0.520 86 A N 0.748 123.527 122.820 -0.068 0.000 2.594 86 A HA 0.730 5.051 4.320 0.000 0.000 0.296 86 A C -0.830 176.641 177.584 -0.189 0.000 1.061 86 A CA -0.732 51.189 52.037 -0.194 0.000 0.689 86 A CB 0.456 19.079 19.000 -0.629 0.000 1.280 86 A HN 0.473 nan 8.150 nan 0.000 0.406 87 A N 0.744 123.478 122.820 -0.144 0.000 2.462 87 A HA 0.623 4.943 4.320 0.000 0.000 0.243 87 A C 0.523 178.015 177.584 -0.152 0.000 1.076 87 A CA 0.826 52.801 52.037 -0.102 0.000 0.773 87 A CB 0.098 19.070 19.000 -0.048 0.000 1.010 87 A HN 1.792 nan 8.150 nan 0.000 0.493 88 T N 1.528 116.023 114.554 -0.097 0.000 2.856 88 T HA 0.484 4.835 4.350 0.000 0.000 0.283 88 T C 0.847 175.524 174.700 -0.039 0.000 1.008 88 T CA -0.552 61.495 62.100 -0.089 0.000 0.997 88 T CB 0.366 69.197 68.868 -0.062 0.000 0.992 88 T HN 0.399 nan 8.240 nan 0.000 0.454 89 I N 2.717 123.271 120.570 -0.026 0.000 3.176 89 I HA 0.011 4.181 4.170 0.000 0.000 0.275 89 I C 1.797 177.916 176.117 0.002 0.000 1.298 89 I CA 0.529 61.827 61.300 -0.003 0.000 1.445 89 I CB 0.005 38.011 38.000 0.010 0.000 1.075 89 I HN 0.653 nan 8.210 nan 0.000 0.482 90 c N -0.520 118.081 118.600 0.002 0.000 2.926 90 c HA 0.189 4.759 4.570 0.000 0.000 0.272 90 c C 1.490 175.586 174.090 0.010 0.000 1.249 90 c CA -0.334 56.001 56.329 0.010 0.000 1.691 90 c CB -0.308 42.212 42.510 0.017 0.000 1.983 90 c HN 0.384 nan 8.230 nan 0.000 0.615 91 V N 1.653 121.569 119.914 0.005 0.000 5.616 91 V HA -0.239 3.881 4.120 0.000 0.000 0.301 91 V C 0.012 176.113 176.094 0.013 0.000 0.564 91 V CA 1.191 63.494 62.300 0.006 0.000 0.653 91 V CB -2.359 29.467 31.823 0.005 0.000 0.372 91 V HN 0.770 nan 8.190 nan 0.000 1.029 92 Q N -0.880 118.932 119.800 0.020 0.000 2.528 92 Q HA 0.661 5.001 4.340 0.000 0.000 0.289 92 Q C 0.197 176.222 176.000 0.042 0.000 1.091 92 Q CA -0.375 55.448 55.803 0.033 0.000 0.797 92 Q CB 2.111 30.876 28.738 0.045 0.000 1.466 92 Q HN 0.402 nan 8.270 nan 0.000 0.436 93 S N -0.005 115.728 115.700 0.055 0.000 2.558 93 S HA -0.033 4.437 4.470 0.000 0.000 0.291 93 S C 0.881 175.542 174.600 0.102 0.000 1.306 93 S CA 0.593 58.834 58.200 0.069 0.000 1.056 93 S CB 0.239 63.489 63.200 0.083 0.000 0.836 93 S HN 0.697 nan 8.310 nan 0.000 0.504 94 T N 1.280 115.897 114.554 0.105 0.000 3.122 94 T HA 0.250 4.600 4.350 0.000 0.000 0.250 94 T C 0.417 175.252 174.700 0.225 0.000 1.067 94 T CA -0.281 61.924 62.100 0.176 0.000 0.966 94 T CB -0.167 68.801 68.868 0.168 0.000 1.002 94 T HN 0.717 nan 8.240 nan 0.000 0.542 95 E N 0.927 121.230 120.200 0.173 0.000 2.384 95 E HA 0.134 4.484 4.350 0.000 0.000 0.266 95 E C -0.736 176.086 176.600 0.370 0.000 1.012 95 E CA -0.804 55.708 56.400 0.187 0.000 0.901 95 E CB 0.411 30.196 29.700 0.141 0.000 0.967 95 E HN 0.384 nan 8.360 nan 0.000 0.435 96 W N 4.551 125.854 121.300 0.005 0.000 2.251 96 W HA 0.205 4.865 4.660 0.001 0.000 0.329 96 W C 0.558 177.297 176.519 0.366 0.000 1.234 96 W CA -0.298 57.061 57.345 0.023 0.000 1.228 96 W CB 0.315 29.579 29.460 -0.327 0.000 1.135 96 W HN 0.512 nan 8.180 nan 0.000 0.576 97 H N -1.219 118.140 119.070 0.482 0.000 2.990 97 H HA 0.743 5.299 4.556 0.000 0.000 0.336 97 H C -1.878 173.628 175.328 0.297 0.000 1.306 97 H CA -1.079 55.223 56.048 0.424 0.000 1.118 97 H CB 1.063 30.968 29.762 0.239 0.000 1.856 97 H HN 0.155 nan 8.280 nan 0.000 0.538 98 V N 0.764 120.854 119.914 0.294 0.000 2.680 98 V HA 0.475 4.596 4.120 0.000 0.000 0.309 98 V C 1.049 177.264 176.094 0.201 0.000 1.052 98 V CA -0.207 62.183 62.300 0.151 0.000 0.908 98 V CB 1.551 33.425 31.823 0.085 0.000 1.001 98 V HN 1.043 nan 8.190 nan 0.000 0.431 108 R N 1.054 121.528 120.500 -0.043 0.000 2.582 108 R HA 0.368 4.709 4.340 0.000 0.000 0.271 108 R C -0.683 175.570 176.300 -0.079 0.000 1.078 108 R CA -0.328 55.730 56.100 -0.070 0.000 1.127 108 R CB 1.149 31.343 30.300 -0.177 0.000 1.038 108 R HN 0.084 nan 8.270 nan 0.000 0.500 109 V N 3.468 123.324 119.914 -0.096 0.000 2.432 109 V HA 0.231 4.352 4.120 0.000 0.000 0.275 109 V C 0.191 176.132 176.094 -0.254 0.000 1.043 109 V CA -0.343 61.868 62.300 -0.148 0.000 0.925 109 V CB 1.310 32.977 31.823 -0.260 0.000 0.985 109 V HN 0.430 nan 8.190 nan 0.000 0.466 110 V N 3.778 123.503 119.914 -0.316 0.000 2.960 110 V HA 0.703 4.823 4.120 0.000 0.000 0.315 110 V C 0.390 176.298 176.094 -0.310 0.000 1.087 110 V CA -0.439 61.661 62.300 -0.333 0.000 0.982 110 V CB 2.367 33.965 31.823 -0.374 0.000 1.039 110 V HN 0.973 nan 8.190 nan 0.000 0.437 111 T N -0.837 113.656 114.554 -0.101 0.000 2.864 111 T HA 0.875 5.225 4.350 0.000 0.000 0.276 111 T C 0.430 175.224 174.700 0.156 0.000 1.006 111 T CA 0.091 62.237 62.100 0.078 0.000 0.970 111 T CB 1.308 70.267 68.868 0.151 0.000 1.420 111 T HN 2.233 nan 8.240 nan 0.000 0.601 112 G N 0.980 109.892 108.800 0.187 0.000 2.681 112 G HA2 0.009 3.970 3.960 0.000 0.000 0.220 112 G HA3 0.009 3.970 3.960 0.000 0.000 0.220 112 G C -2.862 172.156 174.900 0.197 0.000 1.353 112 G CA -0.481 44.715 45.100 0.160 0.000 0.872 112 G HN 0.889 nan 8.290 nan 0.000 0.557 113 P HA 0.482 nan 4.420 nan 0.000 0.272 113 P C 0.266 177.555 177.300 -0.019 0.000 1.223 113 P CA -0.484 62.642 63.100 0.044 0.000 0.784 113 P CB 0.629 32.345 31.700 0.026 0.000 0.923 122 R N -1.015 119.579 120.500 0.156 0.000 3.946 122 R HA -0.207 4.133 4.340 0.000 0.000 0.329 122 R C 1.209 177.540 176.300 0.053 0.000 1.209 122 R CA 1.415 57.600 56.100 0.143 0.000 0.909 122 R CB -1.166 29.116 30.300 -0.030 0.000 1.355 122 R HN 0.594 nan 8.270 nan 0.000 0.539 123 E N 0.877 121.120 120.200 0.073 0.000 2.204 123 E HA -0.143 4.207 4.350 0.000 0.000 0.195 123 E C 1.339 177.996 176.600 0.096 0.000 0.990 123 E CA 1.518 57.953 56.400 0.058 0.000 0.821 123 E CB -0.119 29.617 29.700 0.060 0.000 0.750 123 E HN 0.607 nan 8.360 nan 0.000 0.477 124 N N 0.061 118.875 118.700 0.190 0.000 2.235 124 N HA 0.127 4.867 4.740 0.000 0.000 0.209 124 N C -0.500 175.190 175.510 0.300 0.000 1.122 124 N CA 0.077 53.334 53.050 0.346 0.000 0.845 124 N CB 0.298 39.013 38.487 0.379 0.000 1.004 124 N HN 0.007 nan 8.380 nan 0.000 0.499 125 A N 0.390 123.159 122.820 -0.084 0.000 2.289 125 A HA 0.660 4.980 4.320 0.000 0.000 0.298 125 A C -0.963 176.281 177.584 -0.567 0.000 1.208 125 A CA -0.389 51.471 52.037 -0.296 0.000 0.845 125 A CB 0.138 18.693 19.000 -0.743 0.000 1.125 125 A HN 0.198 nan 8.150 nan 0.000 0.517 126 F N 0.807 120.759 119.950 0.003 0.000 2.640 126 F HA 0.755 5.282 4.527 0.000 0.000 0.324 126 F C 0.628 176.424 175.800 -0.006 0.000 1.077 126 F CA -0.580 57.442 58.000 0.038 0.000 0.965 126 F CB 2.165 41.235 39.000 0.117 0.000 1.351 126 F HN 0.553 nan 8.300 nan 0.000 0.487 127 R N -0.086 120.545 120.500 0.218 0.000 2.799 127 R HA 0.796 5.136 4.340 0.000 0.000 0.270 127 R C -1.977 174.400 176.300 0.130 0.000 1.010 127 R CA -1.129 55.032 56.100 0.101 0.000 0.916 127 R CB 2.596 32.912 30.300 0.027 0.000 1.228 127 R HN 0.338 nan 8.270 nan 0.000 0.469 128 V N 1.688 121.626 119.914 0.041 0.000 2.513 128 V HA 0.426 4.546 4.120 0.000 0.000 0.299 128 V C -0.447 175.715 176.094 0.113 0.000 1.035 128 V CA -0.738 61.603 62.300 0.068 0.000 0.889 128 V CB 1.806 33.536 31.823 -0.156 0.000 0.988 128 V HN 0.621 nan 8.190 nan 0.000 0.440 129 E N 2.172 122.508 120.200 0.226 0.000 2.272 129 E HA 0.405 4.756 4.350 0.000 0.000 0.269 129 E C -0.913 175.901 176.600 0.358 0.000 0.877 129 E CA -1.295 55.243 56.400 0.231 0.000 0.755 129 E CB 2.599 32.388 29.700 0.147 0.000 1.192 129 E HN 0.522 nan 8.360 nan 0.000 0.422 130 K N 1.854 122.424 120.400 0.283 0.000 2.451 130 K HA 0.091 4.412 4.320 0.000 0.000 0.280 130 K C -1.465 175.205 176.600 0.118 0.000 1.020 130 K CA 0.294 56.612 56.287 0.052 0.000 1.008 130 K CB 0.064 32.562 32.500 -0.004 0.000 0.917 130 K HN 0.550 nan 8.250 nan 0.000 0.478 131 Y N 3.589 123.798 120.300 -0.150 0.000 2.424 131 Y HA 0.388 4.938 4.550 0.000 0.000 0.323 131 Y C 0.402 176.229 175.900 -0.122 0.000 1.174 131 Y CA 0.389 58.439 58.100 -0.084 0.000 1.060 131 Y CB 1.127 39.577 38.460 -0.015 0.000 1.314 131 Y HN 0.846 nan 8.280 nan 0.000 0.439 132 G N 3.161 111.620 108.800 -0.568 0.000 2.611 132 G HA2 -0.331 3.630 3.960 0.000 0.000 0.301 132 G HA3 -0.331 3.630 3.960 0.000 0.000 0.301 132 G C 0.990 175.751 174.900 -0.233 0.000 1.233 132 G CA 0.305 45.163 45.100 -0.403 0.000 0.993 132 G HN 1.767 nan 8.290 nan 0.000 0.553 133 G N 0.554 109.247 108.800 -0.179 0.000 3.181 133 G HA2 0.587 4.548 3.960 0.000 0.000 0.219 133 G HA3 0.587 4.548 3.960 0.000 0.000 0.219 133 G C 0.784 175.578 174.900 -0.177 0.000 1.182 133 G CA 1.585 46.590 45.100 -0.157 0.000 0.791 133 G HN 1.859 nan 8.290 nan 0.000 0.537 134 G N -0.946 107.721 108.800 -0.223 0.000 3.206 134 G HA2 0.470 4.430 3.960 0.000 0.000 0.146 134 G HA3 0.470 4.430 3.960 0.000 0.000 0.146 134 G C -1.506 173.068 174.900 -0.544 0.000 1.214 134 G CA -0.609 44.308 45.100 -0.305 0.000 1.297 134 G HN 0.039 nan 8.290 nan 0.000 0.659 135 Y N 0.721 121.030 120.300 0.014 0.000 2.576 135 Y HA 0.609 5.159 4.550 0.000 0.000 0.346 135 Y C 0.139 176.087 175.900 0.080 0.000 1.018 135 Y CA -0.898 57.260 58.100 0.095 0.000 1.050 135 Y CB 2.330 40.888 38.460 0.163 0.000 1.280 135 Y HN 0.616 nan 8.280 nan 0.000 0.474 136 K N 1.513 122.071 120.400 0.263 0.000 2.267 136 K HA 0.795 5.115 4.320 0.000 0.000 0.246 136 K C -1.629 175.099 176.600 0.212 0.000 0.954 136 K CA -0.750 55.613 56.287 0.128 0.000 0.824 136 K CB 1.872 34.294 32.500 -0.130 0.000 1.167 136 K HN 0.588 nan 8.250 nan 0.000 0.431 137 L N 1.938 123.298 121.223 0.228 0.000 2.343 137 L HA 0.545 4.885 4.340 0.000 0.000 0.275 137 L C -0.321 176.699 176.870 0.250 0.000 1.056 137 L CA -1.241 53.773 54.840 0.290 0.000 0.804 137 L CB 1.737 44.020 42.059 0.373 0.000 1.203 137 L HN 0.631 nan 8.230 nan 0.000 0.440 138 V N -0.701 119.386 119.914 0.287 0.000 2.760 138 V HA 0.540 4.660 4.120 0.000 0.000 0.309 138 V C -0.344 175.927 176.094 0.295 0.000 1.077 138 V CA -0.568 61.864 62.300 0.220 0.000 0.910 138 V CB 1.830 33.715 31.823 0.103 0.000 1.008 138 V HN 0.746 nan 8.190 nan 0.000 0.424 139 S N 3.273 119.086 115.700 0.189 0.000 2.489 139 S HA 0.421 4.892 4.470 0.000 0.000 0.277 139 S C 0.068 174.575 174.600 -0.154 0.000 1.230 139 S CA -0.284 57.866 58.200 -0.084 0.000 1.053 139 S CB 0.228 63.403 63.200 -0.042 0.000 0.955 139 S HN 1.043 nan 8.310 nan 0.000 0.488 140 c N 6.595 125.028 118.600 -0.278 0.000 2.667 140 c HA 0.410 4.981 4.570 0.000 0.000 0.261 140 c C 1.864 175.811 174.090 -0.239 0.000 1.590 140 c CA -0.773 55.430 56.329 -0.209 0.000 1.668 140 c CB -1.612 40.783 42.510 -0.191 0.000 2.962 140 c HN 1.057 nan 8.230 nan 0.000 0.525 141 R N 1.317 121.689 120.500 -0.213 0.000 2.080 141 R HA -0.143 4.197 4.340 0.000 0.000 0.236 141 R C 1.558 177.792 176.300 -0.110 0.000 1.137 141 R CA 2.313 58.319 56.100 -0.156 0.000 0.943 141 R CB 0.118 30.354 30.300 -0.107 0.000 0.846 141 R HN 0.595 nan 8.270 nan 0.000 0.431 142 D N -0.753 119.594 120.400 -0.087 0.000 3.012 142 D HA 0.020 4.660 4.640 0.000 0.000 0.230 142 D C -0.173 176.085 176.300 -0.069 0.000 1.477 142 D CA 0.600 54.560 54.000 -0.066 0.000 1.329 142 D CB -0.099 40.676 40.800 -0.042 0.000 0.951 142 D HN 0.195 nan 8.370 nan 0.000 0.224 143 S N -0.292 115.377 115.700 -0.052 0.000 2.652 143 S HA 0.402 4.872 4.470 0.000 0.000 0.270 143 S C 0.267 174.836 174.600 -0.051 0.000 1.243 143 S CA -0.759 57.413 58.200 -0.046 0.000 0.999 143 S CB 0.857 64.040 63.200 -0.028 0.000 0.973 143 S HN 0.412 nan 8.310 nan 0.000 0.544 144 c N 2.427 121.001 118.600 -0.043 0.000 2.629 144 c HA 0.371 4.941 4.570 0.000 0.000 0.410 144 c C 0.480 174.562 174.090 -0.014 0.000 1.339 144 c CA -0.357 55.952 56.329 -0.034 0.000 1.810 144 c CB -1.278 41.217 42.510 -0.024 0.000 2.549 144 c HN 0.782 nan 8.230 nan 0.000 0.589 145 Q N 2.251 122.049 119.800 -0.004 0.000 2.330 145 Q HA 0.280 4.620 4.340 0.000 0.000 0.269 145 Q C -1.033 174.990 176.000 0.038 0.000 1.022 145 Q CA -0.679 55.131 55.803 0.013 0.000 0.796 145 Q CB 1.974 30.721 28.738 0.014 0.000 1.271 145 Q HN 0.632 nan 8.270 nan 0.000 0.450 146 D N 2.230 122.643 120.400 0.022 0.000 2.414 146 D HA 0.144 4.785 4.640 0.000 0.000 0.242 146 D C -0.288 176.051 176.300 0.065 0.000 1.129 146 D CA 0.316 54.329 54.000 0.021 0.000 0.885 146 D CB 0.866 41.637 40.800 -0.047 0.000 1.198 146 D HN 0.314 nan 8.370 nan 0.000 0.437 147 L N 1.379 122.668 121.223 0.110 0.000 2.289 147 L HA 0.593 4.934 4.340 0.000 0.000 0.285 147 L C 1.054 178.000 176.870 0.127 0.000 1.049 147 L CA -0.440 54.483 54.840 0.138 0.000 0.804 147 L CB 1.478 43.663 42.059 0.209 0.000 1.195 147 L HN 0.330 nan 8.230 nan 0.000 0.428 148 G N 2.165 111.027 108.800 0.104 0.000 2.818 148 G HA2 0.675 4.636 3.960 0.000 0.000 0.286 148 G HA3 0.675 4.636 3.960 0.000 0.000 0.286 148 G C -1.453 173.477 174.900 0.051 0.000 1.364 148 G CA -0.475 44.688 45.100 0.106 0.000 0.938 148 G HN 0.260 nan 8.290 nan 0.000 0.490 149 V N 0.047 119.967 119.914 0.009 0.000 2.581 149 V HA 0.695 4.815 4.120 0.000 0.000 0.303 149 V C -0.179 175.915 176.094 -0.001 0.000 1.041 149 V CA -0.557 61.710 62.300 -0.054 0.000 0.907 149 V CB 1.856 33.552 31.823 -0.211 0.000 0.994 149 V HN 0.665 nan 8.190 nan 0.000 0.442 150 S N 3.043 118.754 115.700 0.019 0.000 2.707 150 S HA 0.503 4.973 4.470 0.000 0.000 0.303 150 S C -0.437 174.176 174.600 0.021 0.000 1.132 150 S CA -0.665 57.562 58.200 0.044 0.000 1.046 150 S CB 1.336 64.591 63.200 0.092 0.000 1.004 150 S HN 0.710 nan 8.310 nan 0.000 0.483 151 R N 2.244 122.738 120.500 -0.010 0.000 2.491 151 R HA 0.309 4.650 4.340 0.000 0.000 0.283 151 R C -0.887 175.421 176.300 0.015 0.000 1.072 151 R CA 0.308 56.382 56.100 -0.043 0.000 1.048 151 R CB 0.275 30.549 30.300 -0.042 0.000 0.983 151 R HN 0.479 nan 8.270 nan 0.000 0.450 152 D N 3.678 124.085 120.400 0.012 0.000 2.429 152 D HA 0.303 4.943 4.640 0.000 0.000 0.255 152 D C 0.474 176.821 176.300 0.078 0.000 1.257 152 D CA 0.806 54.876 54.000 0.116 0.000 0.890 152 D CB 0.471 41.477 40.800 0.344 0.000 1.267 152 D HN 0.679 nan 8.370 nan 0.000 0.521 153 G N 2.690 111.513 108.800 0.037 0.000 2.574 153 G HA2 -0.336 3.624 3.960 0.000 0.000 0.301 153 G HA3 -0.336 3.624 3.960 0.000 0.000 0.301 153 G C 1.205 176.093 174.900 -0.020 0.000 1.166 153 G CA 0.744 45.856 45.100 0.020 0.000 0.971 153 G HN 1.047 nan 8.290 nan 0.000 0.542 154 A N -0.080 122.727 122.820 -0.022 0.000 2.169 154 A HA 0.452 4.772 4.320 0.000 0.000 0.212 154 A C 1.480 178.979 177.584 -0.143 0.000 1.153 154 A CA 1.585 53.586 52.037 -0.060 0.000 0.756 154 A CB -0.048 18.933 19.000 -0.033 0.000 0.813 154 A HN 0.491 nan 8.150 nan 0.000 0.471 155 R N -1.261 119.111 120.500 -0.215 0.000 2.854 155 R HA 0.724 5.064 4.340 0.000 0.000 0.271 155 R C -1.077 174.867 176.300 -0.594 0.000 0.996 155 R CA -0.144 55.651 56.100 -0.510 0.000 0.961 155 R CB 1.770 31.622 30.300 -0.746 0.000 1.182 155 R HN 0.154 nan 8.270 nan 0.000 0.479 156 A N 1.672 124.057 122.820 -0.726 0.000 2.319 156 A HA 0.650 4.970 4.320 0.000 0.000 0.310 156 A C -1.613 175.614 177.584 -0.596 0.000 1.152 156 A CA -0.605 51.129 52.037 -0.505 0.000 0.783 156 A CB 0.633 19.458 19.000 -0.291 0.000 1.184 156 A HN 0.621 nan 8.150 nan 0.000 0.474 157 W N 1.837 123.099 121.300 -0.062 0.000 2.606 157 W HA 0.580 5.240 4.660 0.000 0.000 0.332 157 W C -0.240 176.225 176.519 -0.090 0.000 1.052 157 W CA -0.774 56.527 57.345 -0.073 0.000 1.223 157 W CB 1.711 31.136 29.460 -0.060 0.000 1.383 157 W HN 0.576 nan 8.180 nan 0.000 0.524 158 L N 3.496 124.808 121.223 0.147 0.000 2.319 158 L HA 0.803 5.143 4.340 0.000 0.000 0.280 158 L C 0.227 177.124 176.870 0.045 0.000 1.099 158 L CA 0.555 55.412 54.840 0.029 0.000 0.828 158 L CB 0.018 42.031 42.059 -0.078 0.000 1.150 158 L HN 0.521 nan 8.230 nan 0.000 0.442 159 G N 3.041 111.877 108.800 0.059 0.000 2.649 159 G HA2 0.598 4.559 3.960 0.000 0.000 0.290 159 G HA3 0.598 4.559 3.960 0.000 0.000 0.290 159 G C -1.518 173.426 174.900 0.074 0.000 1.426 159 G CA -0.418 44.718 45.100 0.060 0.000 0.794 159 G HN 0.820 nan 8.290 nan 0.000 0.483 160 A N 0.420 123.280 122.820 0.068 0.000 2.496 160 A HA 0.585 4.905 4.320 0.000 0.000 0.278 160 A C 0.762 178.375 177.584 0.048 0.000 1.137 160 A CA 0.915 52.988 52.037 0.060 0.000 0.805 160 A CB -0.894 18.133 19.000 0.045 0.000 1.077 160 A HN 2.257 nan 8.150 nan 0.000 0.513 161 S N 2.241 117.971 115.700 0.050 0.000 2.611 161 S HA 0.550 5.020 4.470 0.000 0.000 0.270 161 S C -1.538 173.088 174.600 0.043 0.000 1.131 161 S CA -1.054 57.173 58.200 0.045 0.000 0.826 161 S CB 1.032 64.262 63.200 0.049 0.000 1.095 161 S HN 0.649 nan 8.310 nan 0.000 0.461 162 Q N 1.284 121.109 119.800 0.041 0.000 2.309 162 Q HA 0.666 5.006 4.340 0.000 0.000 0.264 162 Q C -2.446 173.588 176.000 0.056 0.000 1.008 162 Q CA -1.658 54.172 55.803 0.044 0.000 0.853 162 Q CB 0.948 29.709 28.738 0.040 0.000 1.314 162 Q HN 0.727 nan 8.270 nan 0.000 0.448 163 P HA 0.411 nan 4.420 nan 0.000 0.278 163 P C -2.620 174.723 177.300 0.071 0.000 1.258 163 P CA -1.506 61.641 63.100 0.078 0.000 0.811 163 P CB -0.157 31.610 31.700 0.111 0.000 1.063 164 P HA 0.044 nan 4.420 nan 0.000 0.272 164 P C -0.475 176.882 177.300 0.095 0.000 1.223 164 P CA 0.175 63.264 63.100 -0.017 0.000 0.784 164 P CB 0.181 31.709 31.700 -0.286 0.000 0.923 165 H N 1.937 121.025 119.070 0.030 0.000 2.782 165 H HA 0.278 4.835 4.556 0.000 0.000 0.285 165 H C -0.678 174.683 175.328 0.055 0.000 1.093 165 H CA -0.331 55.753 56.048 0.061 0.000 1.410 165 H CB -0.277 29.529 29.762 0.075 0.000 1.439 165 H HN -0.036 nan 8.280 nan 0.000 0.469 166 V N 7.441 127.215 119.914 -0.234 0.000 2.488 166 V HA 0.273 4.393 4.120 0.000 0.000 0.277 166 V C 0.160 176.033 176.094 -0.369 0.000 1.046 166 V CA -0.131 62.061 62.300 -0.180 0.000 0.986 166 V CB 0.618 32.409 31.823 -0.055 0.000 0.989 166 V HN 0.692 nan 8.190 nan 0.000 0.475 167 V N 3.770 123.539 119.914 -0.242 0.000 3.102 167 V HA 0.968 5.088 4.120 0.000 0.000 0.312 167 V C -0.391 175.510 176.094 -0.321 0.000 1.135 167 V CA -0.754 61.364 62.300 -0.303 0.000 1.022 167 V CB 2.006 33.660 31.823 -0.281 0.000 1.056 167 V HN 0.805 nan 8.190 nan 0.000 0.436 168 V N -0.886 118.811 119.914 -0.361 0.000 3.074 168 V HA 0.777 4.897 4.120 0.000 0.000 0.314 168 V C -1.070 174.744 176.094 -0.466 0.000 1.117 168 V CA -0.893 61.212 62.300 -0.325 0.000 1.014 168 V CB 2.068 33.862 31.823 -0.049 0.000 1.057 168 V HN 0.818 nan 8.190 nan 0.000 0.438 169 F N 1.131 121.195 119.950 0.190 0.000 2.403 169 F HA 0.593 5.120 4.527 0.000 0.000 0.355 169 F C 0.250 176.246 175.800 0.327 0.000 1.119 169 F CA -0.487 57.648 58.000 0.225 0.000 1.007 169 F CB 1.726 40.726 39.000 -0.001 0.000 1.194 169 F HN 0.532 nan 8.300 nan 0.000 0.443 170 K N 4.636 125.346 120.400 0.518 0.000 2.264 170 K HA 0.233 4.553 4.320 0.000 0.000 0.277 170 K C -0.208 176.690 176.600 0.496 0.000 1.067 170 K CA -0.693 55.864 56.287 0.450 0.000 0.900 170 K CB 0.747 33.458 32.500 0.351 0.000 1.124 170 K HN 0.554 nan 8.250 nan 0.000 0.469 171 K N 3.162 123.808 120.400 0.410 0.000 2.412 171 K HA 0.108 4.428 4.320 0.000 0.000 0.281 171 K C -0.330 176.313 176.600 0.071 0.000 1.027 171 K CA -0.225 56.110 56.287 0.081 0.000 0.989 171 K CB 0.751 33.306 32.500 0.093 0.000 0.935 171 K HN 0.699 nan 8.250 nan 0.000 0.475 172 A N 0.000 122.757 122.820 -0.106 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 52.038 52.037 0.001 0.000 0.836 172 A CB 0.000 18.845 19.000 -0.258 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486