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 3eba_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 2 V N 2.196 122.114 119.914 0.006 0.000 2.313 2 V HA 0.397 4.517 4.120 -0.001 0.000 0.278 2 V C -0.717 175.430 176.094 0.087 0.000 1.017 2 V CA -0.576 61.783 62.300 0.099 0.000 0.823 2 V CB -0.046 31.816 31.823 0.065 0.000 1.010 2 V HN 0.513 nan 8.190 nan 0.000 0.443 3 F N 2.388 122.346 119.950 0.014 0.000 2.490 3 F HA 0.278 4.804 4.527 -0.001 0.000 0.336 3 F C 1.184 176.958 175.800 -0.043 0.000 1.178 3 F CA 0.035 58.008 58.000 -0.044 0.000 1.301 3 F CB 0.499 39.425 39.000 -0.123 0.000 1.175 3 F HN 0.385 nan 8.300 nan 0.000 0.593 4 E N 1.170 121.426 120.200 0.093 0.000 2.283 4 E HA 0.157 4.506 4.350 -0.001 0.000 0.271 4 E C 1.120 177.655 176.600 -0.109 0.000 1.031 4 E CA -0.413 56.002 56.400 0.024 0.000 0.868 4 E CB 1.036 30.738 29.700 0.004 0.000 1.094 4 E HN 0.547 nan 8.360 nan 0.000 0.401 5 R N 1.687 122.097 120.500 -0.150 0.000 2.143 5 R HA -0.222 4.117 4.340 -0.001 0.000 0.239 5 R C 1.826 178.005 176.300 -0.203 0.000 1.126 5 R CA 2.593 58.507 56.100 -0.310 0.000 0.927 5 R CB -0.500 29.787 30.300 -0.022 0.000 0.860 5 R HN 0.594 nan 8.270 nan 0.000 0.433 6 c N 0.477 119.033 118.600 -0.072 0.000 2.435 6 c HA -0.036 4.534 4.570 -0.001 0.000 0.279 6 c C 2.548 176.624 174.090 -0.025 0.000 1.321 6 c CA 0.827 57.135 56.329 -0.036 0.000 1.752 6 c CB -0.896 41.610 42.510 -0.007 0.000 1.959 6 c HN 0.683 nan 8.230 nan 0.000 0.500 7 E N 0.821 121.018 120.200 -0.006 0.000 2.051 7 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 7 E C 2.057 178.722 176.600 0.108 0.000 0.991 7 E CA 1.210 57.646 56.400 0.060 0.000 0.799 7 E CB -0.225 29.524 29.700 0.081 0.000 0.748 7 E HN 0.500 nan 8.360 nan 0.000 0.449 8 L N 0.946 122.192 121.223 0.038 0.000 2.046 8 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 8 L C 2.304 179.072 176.870 -0.169 0.000 1.077 8 L CA 2.161 56.881 54.840 -0.199 0.000 0.747 8 L CB -0.771 40.983 42.059 -0.508 0.000 0.896 8 L HN 0.211 nan 8.230 nan 0.000 0.432 9 A N -0.265 122.484 122.820 -0.118 0.000 1.883 9 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 9 A C 2.436 180.006 177.584 -0.023 0.000 1.186 9 A CA 1.961 53.969 52.037 -0.048 0.000 0.624 9 A CB -0.574 18.419 19.000 -0.011 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.444 10 R N -1.103 119.391 120.500 -0.011 0.000 2.081 10 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 10 R C 2.297 178.595 176.300 -0.004 0.000 1.131 10 R CA 1.785 57.886 56.100 0.002 0.000 0.960 10 R CB -0.742 29.566 30.300 0.013 0.000 0.856 10 R HN 0.555 nan 8.270 nan 0.000 0.436 11 T N 1.756 116.308 114.554 -0.004 0.000 2.708 11 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 11 T C 1.937 176.596 174.700 -0.068 0.000 1.037 11 T CA 1.018 63.111 62.100 -0.011 0.000 1.146 11 T CB -0.165 68.722 68.868 0.031 0.000 0.865 11 T HN 0.117 nan 8.240 nan 0.000 0.435 12 L N 0.753 121.910 121.223 -0.109 0.000 2.046 12 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 12 L C 2.730 179.541 176.870 -0.099 0.000 1.077 12 L CA 1.414 56.173 54.840 -0.134 0.000 0.747 12 L CB -0.502 41.483 42.059 -0.122 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 K N 0.443 120.816 120.400 -0.045 0.000 2.097 13 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 13 K C 2.335 178.921 176.600 -0.024 0.000 1.049 13 K CA 1.303 57.581 56.287 -0.015 0.000 0.933 13 K CB -0.029 32.477 32.500 0.010 0.000 0.717 13 K HN 0.119 nan 8.250 nan 0.000 0.442 14 R N 0.493 120.976 120.500 -0.028 0.000 2.120 14 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 14 R C 1.447 177.722 176.300 -0.042 0.000 1.123 14 R CA 1.003 57.089 56.100 -0.024 0.000 0.975 14 R CB -0.030 30.261 30.300 -0.016 0.000 0.866 14 R HN 0.223 nan 8.270 nan 0.000 0.446 15 L N 0.307 121.487 121.223 -0.073 0.000 2.688 15 L HA 0.234 4.573 4.340 -0.001 0.000 0.234 15 L C 0.781 177.570 176.870 -0.134 0.000 1.192 15 L CA 0.295 55.072 54.840 -0.104 0.000 0.984 15 L CB 0.430 42.409 42.059 -0.133 0.000 1.232 15 L HN 0.488 nan 8.230 nan 0.000 0.465 16 G N -0.159 108.589 108.800 -0.087 0.000 2.179 16 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.257 16 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.257 16 G C 0.923 175.779 174.900 -0.073 0.000 1.010 16 G CA 0.311 45.377 45.100 -0.058 0.000 0.736 16 G HN 0.223 nan 8.290 nan 0.000 0.513 17 M N 0.010 119.522 119.600 -0.147 0.000 2.419 17 M HA 0.094 4.573 4.480 -0.001 0.000 0.264 17 M C 1.028 177.399 176.300 0.118 0.000 1.082 17 M CA 0.500 55.664 55.300 -0.226 0.000 1.119 17 M CB -0.589 31.660 32.600 -0.584 0.000 1.398 17 M HN 0.340 nan 8.290 nan 0.000 0.453 18 D N 0.798 121.272 120.400 0.124 0.000 2.349 18 D HA 0.315 4.954 4.640 -0.001 0.000 0.266 18 D C 1.176 177.594 176.300 0.197 0.000 1.293 18 D CA 1.386 55.499 54.000 0.189 0.000 0.926 18 D CB 0.116 40.986 40.800 0.117 0.000 1.090 18 D HN 0.531 nan 8.370 nan 0.000 0.502 19 G N 3.541 112.483 108.800 0.235 0.000 2.176 19 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.253 19 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.253 19 G C 0.241 175.244 174.900 0.171 0.000 0.979 19 G CA 0.124 45.318 45.100 0.158 0.000 0.641 19 G HN 0.609 nan 8.290 nan 0.000 0.530 20 Y N 2.116 122.531 120.300 0.191 0.000 2.770 20 Y HA 0.303 4.852 4.550 -0.002 0.000 0.342 20 Y C 1.493 177.483 175.900 0.150 0.000 1.221 20 Y CA 0.890 59.090 58.100 0.167 0.000 1.560 20 Y CB -0.047 38.528 38.460 0.192 0.000 1.213 20 Y HN 0.420 nan 8.280 nan 0.000 0.525 21 R N 4.121 124.306 120.500 -0.525 0.000 3.525 21 R HA -0.240 4.099 4.340 -0.001 0.000 0.276 21 R C 1.115 177.302 176.300 -0.190 0.000 1.116 21 R CA 0.850 56.705 56.100 -0.408 0.000 0.745 21 R CB -1.619 28.371 30.300 -0.517 0.000 1.185 21 R HN 1.359 nan 8.270 nan 0.000 0.454 22 G N -0.598 108.137 108.800 -0.108 0.000 2.205 22 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.261 22 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.261 22 G C 0.298 175.153 174.900 -0.075 0.000 0.980 22 G CA 0.329 45.386 45.100 -0.072 0.000 0.632 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 I N 2.990 123.507 120.570 -0.088 0.000 2.363 23 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 23 I C 1.303 177.399 176.117 -0.035 0.000 1.075 23 I CA 0.058 61.223 61.300 -0.225 0.000 1.333 23 I CB 1.067 38.702 38.000 -0.609 0.000 1.415 23 I HN 0.360 nan 8.210 nan 0.000 0.502 24 S N 5.752 121.437 115.700 -0.026 0.000 2.593 24 S HA 0.088 4.557 4.470 -0.001 0.000 0.269 24 S C 0.944 175.668 174.600 0.207 0.000 1.334 24 S CA -0.741 57.520 58.200 0.103 0.000 1.015 24 S CB 1.370 64.624 63.200 0.089 0.000 0.912 24 S HN 0.614 nan 8.310 nan 0.000 0.541 25 L N 2.304 123.689 121.223 0.270 0.000 2.079 25 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 25 L C 2.575 179.605 176.870 0.268 0.000 1.081 25 L CA 2.377 57.409 54.840 0.321 0.000 0.752 25 L CB -1.587 40.588 42.059 0.194 0.000 0.896 25 L HN 0.956 nan 8.230 nan 0.000 0.433 26 A N -0.405 122.538 122.820 0.206 0.000 1.883 26 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 26 A C 2.172 179.881 177.584 0.208 0.000 1.186 26 A CA 2.054 54.225 52.037 0.223 0.000 0.624 26 A CB -0.853 18.271 19.000 0.206 0.000 0.822 26 A HN 0.639 nan 8.150 nan 0.000 0.444 27 N N -1.218 117.573 118.700 0.151 0.000 2.166 27 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 27 N C 1.636 177.176 175.510 0.051 0.000 1.019 27 N CA 1.461 54.585 53.050 0.124 0.000 0.856 27 N CB -0.377 38.130 38.487 0.034 0.000 0.993 27 N HN 0.774 nan 8.380 nan 0.000 0.426 28 W N 1.138 122.469 121.300 0.052 0.000 2.381 28 W HA 0.016 4.675 4.660 -0.002 0.000 0.301 28 W C 2.449 179.020 176.519 0.088 0.000 1.205 28 W CA 0.147 57.502 57.345 0.016 0.000 1.285 28 W CB -0.156 29.306 29.460 0.003 0.000 1.133 28 W HN -0.006 nan 8.180 nan 0.000 0.521 29 M N -0.709 119.064 119.600 0.288 0.000 2.086 29 M HA -0.215 4.264 4.480 -0.001 0.000 0.261 29 M C 2.229 178.511 176.300 -0.030 0.000 1.067 29 M CA 1.323 56.722 55.300 0.165 0.000 1.116 29 M CB -1.992 30.710 32.600 0.170 0.000 1.348 29 M HN 0.210 nan 8.290 nan 0.000 0.407 30 c N 0.632 119.061 118.600 -0.284 0.000 2.413 30 c HA -0.158 4.411 4.570 -0.001 0.000 0.277 30 c C 2.804 176.870 174.090 -0.039 0.000 1.265 30 c CA 0.817 56.771 56.329 -0.624 0.000 1.752 30 c CB -1.274 40.984 42.510 -0.421 0.000 1.998 30 c HN 0.517 nan 8.230 nan 0.000 0.489 31 L N 2.039 123.322 121.223 0.101 0.000 1.994 31 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 31 L C 2.693 179.626 176.870 0.104 0.000 1.071 31 L CA 2.658 57.575 54.840 0.129 0.000 0.745 31 L CB -1.110 40.959 42.059 0.017 0.000 0.892 31 L HN 0.334 nan 8.230 nan 0.000 0.431 32 A N -0.342 122.569 122.820 0.151 0.000 1.902 32 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 32 A C 2.293 179.804 177.584 -0.122 0.000 1.181 32 A CA 2.035 54.074 52.037 0.002 0.000 0.623 32 A CB -0.691 18.296 19.000 -0.023 0.000 0.818 32 A HN 0.514 nan 8.150 nan 0.000 0.443 33 K N -0.532 119.761 120.400 -0.178 0.000 2.001 33 K HA -0.211 4.108 4.320 -0.001 0.000 0.214 33 K C 1.509 177.765 176.600 -0.573 0.000 1.050 33 K CA 2.292 58.192 56.287 -0.645 0.000 0.934 33 K CB -0.842 31.334 32.500 -0.539 0.000 0.718 33 K HN 0.599 nan 8.250 nan 0.000 0.443 34 W N 1.070 122.265 121.300 -0.174 0.000 2.584 34 W HA 0.097 4.756 4.660 -0.001 0.000 0.264 34 W C 2.022 178.498 176.519 -0.071 0.000 1.264 34 W CA 0.385 57.669 57.345 -0.101 0.000 1.306 34 W CB 0.179 29.605 29.460 -0.057 0.000 1.110 34 W HN 0.159 nan 8.180 nan 0.000 0.606 35 E N -0.396 119.858 120.200 0.090 0.000 2.112 35 E HA -0.070 4.279 4.350 -0.001 0.000 0.190 35 E C 1.688 178.290 176.600 0.003 0.000 0.979 35 E CA 1.627 58.067 56.400 0.068 0.000 0.814 35 E CB -0.238 29.485 29.700 0.038 0.000 0.762 35 E HN 0.328 nan 8.360 nan 0.000 0.460 36 S N -2.617 113.030 115.700 -0.088 0.000 2.874 36 S HA 0.294 4.763 4.470 -0.001 0.000 0.257 36 S C 1.167 175.662 174.600 -0.176 0.000 0.975 36 S CA 0.325 58.466 58.200 -0.098 0.000 1.326 36 S CB 0.527 63.683 63.200 -0.073 0.000 1.215 36 S HN 0.209 nan 8.310 nan 0.000 0.679 37 G N 1.563 110.155 108.800 -0.346 0.000 2.283 37 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.280 37 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.280 37 G C 0.305 174.947 174.900 -0.431 0.000 1.029 37 G CA 0.319 45.100 45.100 -0.532 0.000 0.840 37 G HN 1.117 nan 8.290 nan 0.000 0.505 38 Y N -3.061 117.172 120.300 -0.111 0.000 4.272 38 Y HA -0.195 4.355 4.550 -0.001 0.000 0.232 38 Y C 0.768 176.664 175.900 -0.008 0.000 1.149 38 Y CA 0.226 58.268 58.100 -0.096 0.000 1.961 38 Y CB -2.284 36.165 38.460 -0.019 0.000 1.611 38 Y HN 0.641 nan 8.280 nan 0.000 0.682 39 N N 1.127 119.866 118.700 0.065 0.000 2.437 39 N HA 0.186 4.925 4.740 -0.001 0.000 0.259 39 N C 1.156 176.696 175.510 0.051 0.000 0.983 39 N CA 0.681 53.775 53.050 0.074 0.000 0.937 39 N CB 1.321 39.825 38.487 0.027 0.000 1.122 39 N HN 0.348 nan 8.380 nan 0.000 0.499 40 T N 0.489 115.103 114.554 0.099 0.000 2.962 40 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 40 T C 1.577 176.318 174.700 0.069 0.000 1.088 40 T CA 0.714 62.859 62.100 0.074 0.000 1.127 40 T CB 0.012 68.958 68.868 0.130 0.000 0.883 40 T HN 0.303 nan 8.240 nan 0.000 0.493 41 R N 0.871 121.410 120.500 0.065 0.000 2.297 41 R HA 0.633 4.973 4.340 -0.001 0.000 0.197 41 R C 1.499 177.840 176.300 0.068 0.000 0.943 41 R CA 0.100 56.241 56.100 0.068 0.000 1.038 41 R CB -1.041 29.290 30.300 0.052 0.000 0.957 41 R HN 0.772 nan 8.270 nan 0.000 0.484 42 A N 2.202 125.052 122.820 0.050 0.000 2.566 42 A HA 0.285 4.604 4.320 -0.001 0.000 0.245 42 A C 0.651 178.260 177.584 0.042 0.000 1.056 42 A CA 0.840 52.898 52.037 0.034 0.000 0.757 42 A CB -0.146 18.861 19.000 0.013 0.000 0.979 42 A HN 0.521 nan 8.150 nan 0.000 0.508 43 T N 0.720 115.281 114.554 0.012 0.000 2.921 43 T HA 0.647 4.996 4.350 -0.001 0.000 0.297 43 T C -0.856 173.797 174.700 -0.078 0.000 1.013 43 T CA -0.902 61.164 62.100 -0.056 0.000 0.990 43 T CB 1.119 69.978 68.868 -0.016 0.000 1.023 43 T HN 0.621 nan 8.240 nan 0.000 0.447 44 N N 1.270 119.889 118.700 -0.135 0.000 2.352 44 N HA 0.443 5.182 4.740 -0.001 0.000 0.291 44 N C -1.744 173.703 175.510 -0.105 0.000 1.040 44 N CA -0.810 52.193 53.050 -0.079 0.000 0.864 44 N CB 1.882 40.354 38.487 -0.025 0.000 1.440 44 N HN 0.679 nan 8.380 nan 0.000 0.483 45 Y N 1.639 121.902 120.300 -0.061 0.000 2.316 45 Y HA 0.397 4.946 4.550 -0.001 0.000 0.324 45 Y C -0.691 175.200 175.900 -0.014 0.000 1.267 45 Y CA -0.420 57.654 58.100 -0.043 0.000 1.311 45 Y CB 0.797 39.247 38.460 -0.017 0.000 1.267 45 Y HN 0.496 nan 8.280 nan 0.000 0.516 46 N N 2.792 121.491 118.700 -0.002 0.000 2.623 46 N HA 0.406 5.145 4.740 -0.001 0.000 0.256 46 N C -0.748 174.772 175.510 0.016 0.000 1.045 46 N CA -0.233 52.825 53.050 0.013 0.000 0.863 46 N CB 1.579 40.079 38.487 0.022 0.000 1.182 46 N HN 0.681 nan 8.380 nan 0.000 0.523 47 A N 0.989 123.818 122.820 0.015 0.000 2.305 47 A HA 0.337 4.656 4.320 -0.001 0.000 0.236 47 A C 1.305 178.898 177.584 0.015 0.000 1.392 47 A CA 0.645 52.691 52.037 0.015 0.000 1.205 47 A CB -0.793 18.215 19.000 0.013 0.000 0.881 47 A HN 0.675 nan 8.150 nan 0.000 0.558 48 G N -1.056 107.755 108.800 0.017 0.000 2.531 48 G HA2 0.327 4.286 3.960 -0.001 0.000 0.210 48 G HA3 0.327 4.286 3.960 -0.001 0.000 0.210 48 G C 0.845 175.754 174.900 0.015 0.000 1.547 48 G CA 0.923 46.033 45.100 0.016 0.000 0.740 48 G HN 0.459 nan 8.290 nan 0.000 0.611 49 D N 0.149 120.560 120.400 0.019 0.000 2.328 49 D HA 0.326 4.966 4.640 -0.001 0.000 0.221 49 D C 0.987 177.301 176.300 0.024 0.000 1.072 49 D CA 0.131 54.142 54.000 0.019 0.000 0.850 49 D CB -0.425 40.386 40.800 0.018 0.000 0.922 49 D HN 0.391 nan 8.370 nan 0.000 0.516 50 R N -0.483 120.032 120.500 0.025 0.000 3.209 50 R HA -0.111 4.229 4.340 -0.001 0.000 0.252 50 R C -0.075 176.250 176.300 0.042 0.000 0.958 50 R CA 0.589 56.706 56.100 0.030 0.000 0.651 50 R CB -2.539 27.777 30.300 0.027 0.000 1.142 50 R HN 0.678 nan 8.270 nan 0.000 0.441 51 S N -1.594 114.132 115.700 0.044 0.000 2.810 51 S HA 0.821 5.290 4.470 -0.001 0.000 0.315 51 S C -0.211 174.409 174.600 0.033 0.000 1.138 51 S CA -0.744 57.495 58.200 0.064 0.000 0.889 51 S CB 2.961 66.207 63.200 0.077 0.000 1.236 51 S HN 0.112 nan 8.310 nan 0.000 0.548 52 T N 1.401 115.969 114.554 0.023 0.000 2.993 52 T HA 0.455 4.804 4.350 -0.001 0.000 0.312 52 T C -2.052 172.451 174.700 -0.329 0.000 1.115 52 T CA -0.727 61.258 62.100 -0.192 0.000 1.027 52 T CB 1.453 70.120 68.868 -0.335 0.000 1.116 52 T HN 0.621 nan 8.240 nan 0.000 0.464 53 D N 2.117 122.334 120.400 -0.305 0.000 2.225 53 D HA 0.378 5.017 4.640 -0.001 0.000 0.248 53 D C -0.776 175.334 176.300 -0.316 0.000 1.096 53 D CA 0.056 53.977 54.000 -0.132 0.000 0.863 53 D CB 1.111 41.934 40.800 0.038 0.000 1.156 53 D HN 0.413 nan 8.370 nan 0.000 0.450 54 Y N 0.185 120.576 120.300 0.152 0.000 2.446 54 Y HA 0.495 5.044 4.550 -0.002 0.000 0.345 54 Y C 1.178 177.146 175.900 0.114 0.000 0.984 54 Y CA -0.482 57.689 58.100 0.117 0.000 1.058 54 Y CB 2.094 40.619 38.460 0.107 0.000 1.220 54 Y HN 0.643 nan 8.280 nan 0.000 0.455 55 G N 1.695 110.630 108.800 0.225 0.000 2.796 55 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.226 55 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.226 55 G C 0.662 175.572 174.900 0.017 0.000 1.381 55 G CA -0.110 45.059 45.100 0.114 0.000 0.867 55 G HN 0.824 nan 8.290 nan 0.000 0.552 56 I N -0.692 119.801 120.570 -0.128 0.000 2.315 56 I HA -0.142 4.027 4.170 -0.001 0.000 0.251 56 I C 1.911 177.781 176.117 -0.413 0.000 1.125 56 I CA 1.761 62.858 61.300 -0.338 0.000 1.392 56 I CB -0.176 37.453 38.000 -0.618 0.000 1.065 56 I HN 0.373 nan 8.210 nan 0.000 0.424 57 F N 0.188 120.127 119.950 -0.019 0.000 2.653 57 F HA 0.197 4.724 4.527 -0.001 0.000 0.304 57 F C 0.670 176.534 175.800 0.107 0.000 1.092 57 F CA -0.554 57.398 58.000 -0.080 0.000 1.279 57 F CB -0.203 38.735 39.000 -0.104 0.000 1.044 57 F HN -0.040 nan 8.300 nan 0.000 0.564 58 Q N 1.238 121.200 119.800 0.269 0.000 2.437 58 Q HA -0.214 4.126 4.340 -0.001 0.000 0.354 58 Q C -0.233 176.028 176.000 0.434 0.000 1.402 58 Q CA 0.670 56.649 55.803 0.293 0.000 1.020 58 Q CB -1.712 27.174 28.738 0.248 0.000 1.220 58 Q HN 0.477 nan 8.270 nan 0.000 0.368 59 I N 1.184 122.007 120.570 0.421 0.000 2.416 59 I HA 0.086 4.255 4.170 -0.001 0.000 0.288 59 I C 1.229 177.595 176.117 0.416 0.000 1.051 59 I CA -0.251 61.292 61.300 0.406 0.000 1.375 59 I CB 0.628 38.836 38.000 0.345 0.000 1.407 59 I HN 0.157 nan 8.210 nan 0.000 0.516 60 N N 4.121 123.077 118.700 0.426 0.000 2.520 60 N HA -0.011 4.728 4.740 -0.001 0.000 0.273 60 N C 0.924 176.696 175.510 0.437 0.000 1.155 60 N CA 0.043 53.325 53.050 0.386 0.000 0.967 60 N CB 1.266 39.945 38.487 0.320 0.000 1.092 60 N HN 0.678 nan 8.380 nan 0.000 0.457 61 S N 2.012 117.949 115.700 0.395 0.000 2.607 61 S HA -0.023 4.446 4.470 -0.001 0.000 0.224 61 S C 1.877 176.587 174.600 0.183 0.000 0.969 61 S CA 0.557 58.960 58.200 0.339 0.000 0.927 61 S CB -0.141 63.346 63.200 0.478 0.000 0.772 61 S HN 0.697 nan 8.310 nan 0.000 0.533 62 R N 0.555 121.150 120.500 0.158 0.000 2.100 62 R HA 0.247 4.586 4.340 -0.001 0.000 0.220 62 R C 1.752 178.072 176.300 0.033 0.000 1.091 62 R CA 1.273 57.424 56.100 0.084 0.000 0.986 62 R CB -1.271 29.076 30.300 0.078 0.000 0.888 62 R HN 0.699 nan 8.270 nan 0.000 0.444 63 Y N -2.389 117.761 120.300 -0.249 0.000 2.448 63 Y HA 0.258 4.807 4.550 -0.001 0.000 0.257 63 Y C 1.145 176.592 175.900 -0.756 0.000 1.089 63 Y CA -0.951 56.805 58.100 -0.574 0.000 1.245 63 Y CB 0.684 38.636 38.460 -0.847 0.000 1.282 63 Y HN 0.260 nan 8.280 nan 0.000 0.529 64 W N -0.404 120.896 121.300 -0.001 0.000 2.922 64 W HA 0.270 4.930 4.660 -0.001 0.000 0.260 64 W C 0.788 177.283 176.519 -0.041 0.000 1.088 64 W CA 0.786 58.101 57.345 -0.050 0.000 1.694 64 W CB -0.295 29.204 29.460 0.066 0.000 1.064 64 W HN 0.026 nan 8.180 nan 0.000 0.611 65 c N -0.172 118.553 118.600 0.208 0.000 2.771 65 c HA 0.713 5.282 4.570 -0.001 0.000 0.333 65 c C -0.451 173.644 174.090 0.009 0.000 1.267 65 c CA -1.188 55.190 56.329 0.082 0.000 1.721 65 c CB 0.905 43.459 42.510 0.073 0.000 2.222 65 c HN 0.242 nan 8.230 nan 0.000 0.485 66 N N 0.811 119.476 118.700 -0.059 0.000 2.444 66 N HA 0.348 5.088 4.740 -0.001 0.000 0.262 66 N C 0.548 175.997 175.510 -0.101 0.000 0.974 66 N CA -0.143 52.866 53.050 -0.069 0.000 0.933 66 N CB 0.916 39.347 38.487 -0.093 0.000 1.137 66 N HN 0.832 nan 8.380 nan 0.000 0.498 67 D N 2.553 122.913 120.400 -0.067 0.000 2.388 67 D HA 0.135 4.774 4.640 -0.001 0.000 0.208 67 D C 0.633 176.918 176.300 -0.025 0.000 1.035 67 D CA 0.481 54.431 54.000 -0.083 0.000 0.875 67 D CB -0.010 40.797 40.800 0.011 0.000 0.984 67 D HN 0.678 nan 8.370 nan 0.000 0.508 68 G N 1.977 110.772 108.800 -0.009 0.000 2.215 68 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.198 68 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.198 68 G C 0.247 175.156 174.900 0.015 0.000 1.047 68 G CA 0.151 45.249 45.100 -0.004 0.000 0.747 68 G HN 0.584 nan 8.290 nan 0.000 0.495 69 K N -1.711 118.707 120.400 0.030 0.000 3.351 69 K HA 0.142 4.461 4.320 -0.001 0.000 0.110 69 K C -0.464 176.164 176.600 0.046 0.000 0.911 69 K CA -0.240 56.069 56.287 0.035 0.000 0.974 69 K CB -0.594 31.931 32.500 0.041 0.000 0.631 69 K HN 0.246 nan 8.250 nan 0.000 0.348 70 T N 3.798 118.379 114.554 0.046 0.000 2.809 70 T HA 0.408 4.757 4.350 -0.001 0.000 0.284 70 T C -2.682 172.038 174.700 0.033 0.000 0.992 70 T CA -1.428 60.703 62.100 0.051 0.000 0.957 70 T CB 1.825 70.740 68.868 0.078 0.000 0.942 70 T HN 0.094 nan 8.240 nan 0.000 0.439 71 P HA 0.207 nan 4.420 nan 0.000 0.268 71 P C 0.796 178.106 177.300 0.016 0.000 1.204 71 P CA 0.303 63.414 63.100 0.018 0.000 0.768 71 P CB 0.472 32.181 31.700 0.016 0.000 0.842 72 G N 1.954 110.760 108.800 0.011 0.000 2.198 72 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.257 72 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.257 72 G C 0.380 175.289 174.900 0.015 0.000 1.042 72 G CA -0.021 45.085 45.100 0.010 0.000 0.791 72 G HN 0.903 nan 8.290 nan 0.000 0.502 73 A N -0.759 122.066 122.820 0.008 0.000 2.454 73 A HA 0.685 5.004 4.320 -0.001 0.000 0.260 73 A C 1.284 178.848 177.584 -0.032 0.000 1.106 73 A CA 0.609 52.642 52.037 -0.007 0.000 0.780 73 A CB 0.971 19.967 19.000 -0.007 0.000 1.044 73 A HN 1.008 nan 8.150 nan 0.000 0.498 74 V N 2.236 122.101 119.914 -0.083 0.000 3.151 74 V HA 0.032 4.151 4.120 -0.001 0.000 0.241 74 V C 0.971 176.931 176.094 -0.222 0.000 1.173 74 V CA 0.869 63.078 62.300 -0.151 0.000 1.154 74 V CB -1.080 30.616 31.823 -0.211 0.000 0.898 74 V HN 1.126 nan 8.190 nan 0.000 0.473 75 N N 0.568 119.110 118.700 -0.264 0.000 2.671 75 N HA -0.242 4.498 4.740 -0.001 0.000 0.261 75 N C 0.676 176.077 175.510 -0.182 0.000 1.053 75 N CA 0.807 53.747 53.050 -0.183 0.000 0.732 75 N CB -0.868 37.547 38.487 -0.118 0.000 0.887 75 N HN 0.499 nan 8.380 nan 0.000 0.546 76 A N -0.054 122.540 122.820 -0.376 0.000 2.019 76 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 76 A C 2.345 179.954 177.584 0.041 0.000 1.164 76 A CA 1.456 53.340 52.037 -0.255 0.000 0.644 76 A CB -0.485 18.195 19.000 -0.534 0.000 0.805 76 A HN 0.737 nan 8.150 nan 0.000 0.449 77 c N -2.149 116.529 118.600 0.130 0.000 2.522 77 c HA 0.155 4.724 4.570 -0.001 0.000 0.271 77 c C 1.142 175.329 174.090 0.161 0.000 1.425 77 c CA 0.462 56.890 56.329 0.165 0.000 1.751 77 c CB -1.901 40.720 42.510 0.185 0.000 1.775 77 c HN 0.809 nan 8.230 nan 0.000 0.557 78 H N -0.585 118.484 119.070 -0.002 0.000 2.692 78 H HA -0.159 4.396 4.556 -0.002 0.000 0.316 78 H C -0.534 174.791 175.328 -0.005 0.000 1.176 78 H CA 0.644 56.684 56.048 -0.014 0.000 1.142 78 H CB -1.469 28.286 29.762 -0.012 0.000 1.475 78 H HN 0.489 nan 8.280 nan 0.000 0.423 79 L N -0.025 121.172 121.223 -0.044 0.000 2.376 79 L HA 0.452 4.792 4.340 -0.001 0.000 0.258 79 L C 0.048 176.870 176.870 -0.079 0.000 1.013 79 L CA -0.600 54.215 54.840 -0.042 0.000 0.822 79 L CB 2.133 44.199 42.059 0.013 0.000 1.388 79 L HN 0.291 nan 8.230 nan 0.000 0.413 80 S N -1.291 114.358 115.700 -0.085 0.000 2.513 80 S HA 0.133 4.603 4.470 -0.001 0.000 0.276 80 S C 0.916 175.431 174.600 -0.142 0.000 1.254 80 S CA -0.845 57.287 58.200 -0.112 0.000 1.053 80 S CB 1.186 64.327 63.200 -0.098 0.000 0.958 80 S HN 0.686 nan 8.310 nan 0.000 0.491 81 c N 2.760 121.214 118.600 -0.243 0.000 2.403 81 c HA -0.125 4.444 4.570 -0.001 0.000 0.282 81 c C 3.079 176.938 174.090 -0.386 0.000 1.297 81 c CA 1.253 57.313 56.329 -0.448 0.000 1.785 81 c CB -2.026 39.836 42.510 -1.081 0.000 1.963 81 c HN 1.067 nan 8.230 nan 0.000 0.507 82 S N 1.401 116.948 115.700 -0.255 0.000 2.423 82 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 82 S C 1.869 176.433 174.600 -0.061 0.000 1.014 82 S CA 1.136 59.258 58.200 -0.131 0.000 0.965 82 S CB -0.418 62.730 63.200 -0.087 0.000 0.785 82 S HN 0.637 nan 8.310 nan 0.000 0.495 83 A N 1.433 124.217 122.820 -0.059 0.000 2.121 83 A HA 0.317 4.637 4.320 -0.001 0.000 0.218 83 A C 1.785 179.371 177.584 0.004 0.000 1.154 83 A CA 0.627 52.651 52.037 -0.021 0.000 0.679 83 A CB -0.608 18.380 19.000 -0.019 0.000 0.795 83 A HN 0.594 nan 8.150 nan 0.000 0.458 84 L N -0.537 120.690 121.223 0.008 0.000 2.783 84 L HA 0.283 4.622 4.340 -0.001 0.000 0.236 84 L C 0.186 177.102 176.870 0.076 0.000 1.225 84 L CA 0.048 54.922 54.840 0.057 0.000 1.026 84 L CB -0.085 42.036 42.059 0.102 0.000 1.314 84 L HN 0.309 nan 8.230 nan 0.000 0.489 85 L N -0.956 120.300 121.223 0.056 0.000 3.439 85 L HA 0.268 4.607 4.340 -0.001 0.000 0.313 85 L C 0.126 177.029 176.870 0.054 0.000 1.292 85 L CA -0.098 54.784 54.840 0.070 0.000 1.020 85 L CB 0.512 42.621 42.059 0.083 0.000 1.424 85 L HN 0.290 nan 8.230 nan 0.000 0.612 86 Q N -0.001 119.828 119.800 0.048 0.000 2.221 86 Q HA 0.175 4.515 4.340 -0.001 0.000 0.242 86 Q C 0.065 176.106 176.000 0.068 0.000 0.940 86 Q CA -0.754 55.074 55.803 0.043 0.000 0.896 86 Q CB 1.712 30.467 28.738 0.029 0.000 1.226 86 Q HN 0.033 nan 8.270 nan 0.000 0.463 87 D N 0.353 120.781 120.400 0.047 0.000 2.218 87 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 87 D C 0.146 176.514 176.300 0.113 0.000 0.976 87 D CA 1.082 55.111 54.000 0.048 0.000 0.853 87 D CB 0.048 40.827 40.800 -0.036 0.000 0.939 87 D HN 0.358 nan 8.370 nan 0.000 0.481 88 N N 1.340 120.087 118.700 0.078 0.000 2.408 88 N HA 0.045 4.784 4.740 -0.001 0.000 0.257 88 N C 0.975 176.533 175.510 0.079 0.000 1.064 88 N CA -0.175 52.926 53.050 0.085 0.000 0.952 88 N CB 0.894 39.404 38.487 0.039 0.000 1.093 88 N HN 0.099 nan 8.380 nan 0.000 0.490 89 I N 1.292 121.915 120.570 0.088 0.000 3.735 89 I HA 0.164 4.333 4.170 -0.001 0.000 0.310 89 I C 1.568 177.674 176.117 -0.017 0.000 1.270 89 I CA -0.201 61.103 61.300 0.007 0.000 1.207 89 I CB -0.070 37.864 38.000 -0.109 0.000 1.013 89 I HN 0.304 nan 8.210 nan 0.000 0.452 90 A N 2.262 125.077 122.820 -0.009 0.000 1.884 90 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 90 A C 1.955 179.521 177.584 -0.029 0.000 1.197 90 A CA 2.493 54.513 52.037 -0.029 0.000 0.637 90 A CB -0.686 18.303 19.000 -0.019 0.000 0.827 90 A HN 0.518 nan 8.150 nan 0.000 0.450 91 D N -0.268 120.129 120.400 -0.007 0.000 2.117 91 D HA -0.021 4.618 4.640 -0.001 0.000 0.198 91 D C 2.269 178.579 176.300 0.017 0.000 0.982 91 D CA 1.488 55.489 54.000 0.003 0.000 0.828 91 D CB -0.502 40.305 40.800 0.012 0.000 0.967 91 D HN 0.450 nan 8.370 nan 0.000 0.464 92 A N 0.788 123.629 122.820 0.036 0.000 1.902 92 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 92 A C 2.564 180.213 177.584 0.107 0.000 1.181 92 A CA 1.141 53.234 52.037 0.093 0.000 0.623 92 A CB -0.767 18.282 19.000 0.082 0.000 0.818 92 A HN 0.132 nan 8.150 nan 0.000 0.443 93 V N -0.137 119.796 119.914 0.032 0.000 2.295 93 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 93 V C 3.074 179.041 176.094 -0.211 0.000 1.049 93 V CA 2.037 64.281 62.300 -0.093 0.000 1.024 93 V CB -1.199 30.529 31.823 -0.158 0.000 0.648 93 V HN 0.620 nan 8.190 nan 0.000 0.447 94 A N -1.410 121.323 122.820 -0.145 0.000 1.933 94 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 94 A C 2.372 179.894 177.584 -0.103 0.000 1.175 94 A CA 2.098 54.045 52.037 -0.150 0.000 0.628 94 A CB -1.101 17.848 19.000 -0.085 0.000 0.814 94 A HN 0.621 nan 8.150 nan 0.000 0.444 95 c N -1.001 117.574 118.600 -0.041 0.000 2.450 95 c HA 0.269 4.838 4.570 -0.001 0.000 0.279 95 c C 3.111 177.157 174.090 -0.073 0.000 1.335 95 c CA 0.803 57.131 56.329 -0.002 0.000 1.749 95 c CB -1.270 41.283 42.510 0.072 0.000 1.963 95 c HN 0.663 nan 8.230 nan 0.000 0.501 96 A N 0.477 123.242 122.820 -0.092 0.000 1.898 96 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 96 A C 2.220 179.755 177.584 -0.083 0.000 1.181 96 A CA 1.575 53.542 52.037 -0.116 0.000 0.620 96 A CB -0.519 18.157 19.000 -0.539 0.000 0.819 96 A HN 0.728 nan 8.150 nan 0.000 0.442 97 K N -0.853 119.412 120.400 -0.224 0.000 2.097 97 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 97 K C 2.284 178.923 176.600 0.065 0.000 1.049 97 K CA 1.383 57.581 56.287 -0.149 0.000 0.933 97 K CB -0.121 31.992 32.500 -0.644 0.000 0.717 97 K HN 0.305 nan 8.250 nan 0.000 0.442 98 R N 1.455 121.944 120.500 -0.020 0.000 2.081 98 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 98 R C 1.890 178.155 176.300 -0.059 0.000 1.131 98 R CA 1.343 57.469 56.100 0.044 0.000 0.960 98 R CB -0.817 29.538 30.300 0.091 0.000 0.856 98 R HN -0.038 nan 8.270 nan 0.000 0.436 99 V N 0.649 120.329 119.914 -0.390 0.000 2.287 99 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 99 V C 2.207 178.153 176.094 -0.248 0.000 1.053 99 V CA 1.944 63.785 62.300 -0.764 0.000 1.027 99 V CB -0.692 30.552 31.823 -0.965 0.000 0.646 99 V HN 0.455 nan 8.190 nan 0.000 0.447 100 V N -0.782 119.128 119.914 -0.006 0.000 3.510 100 V HA 0.003 4.123 4.120 -0.001 0.000 0.270 100 V C 2.300 178.439 176.094 0.075 0.000 1.201 100 V CA 1.543 63.880 62.300 0.061 0.000 1.166 100 V CB -0.989 30.950 31.823 0.193 0.000 0.825 100 V HN 0.431 nan 8.190 nan 0.000 0.484 101 R N 1.632 122.202 120.500 0.117 0.000 2.096 101 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 101 R C 0.887 177.234 176.300 0.079 0.000 1.127 101 R CA 1.358 57.530 56.100 0.119 0.000 0.968 101 R CB -0.648 29.750 30.300 0.163 0.000 0.861 101 R HN 0.662 nan 8.270 nan 0.000 0.440 102 D N -0.044 120.412 120.400 0.094 0.000 2.361 102 D HA 0.007 4.646 4.640 -0.001 0.000 0.239 102 D C -1.595 174.715 176.300 0.017 0.000 1.200 102 D CA -1.200 52.847 54.000 0.079 0.000 0.915 102 D CB 0.485 41.363 40.800 0.129 0.000 1.170 102 D HN 0.005 nan 8.370 nan 0.000 0.444 103 P HA -0.172 nan 4.420 nan 0.000 0.216 103 P C 1.297 178.576 177.300 -0.035 0.000 1.150 103 P CA 1.244 64.335 63.100 -0.016 0.000 0.843 103 P CB 0.244 31.938 31.700 -0.010 0.000 0.787 104 Q N -0.641 119.137 119.800 -0.035 0.000 2.226 104 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 104 Q C 1.200 177.142 176.000 -0.096 0.000 0.975 104 Q CA 1.111 56.882 55.803 -0.055 0.000 0.866 104 Q CB -0.593 28.113 28.738 -0.054 0.000 0.915 104 Q HN 0.171 nan 8.270 nan 0.000 0.440 105 G N 0.672 109.409 108.800 -0.105 0.000 2.552 105 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.265 105 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.265 105 G C 0.403 175.183 174.900 -0.202 0.000 1.234 105 G CA 0.056 45.060 45.100 -0.160 0.000 0.944 105 G HN 0.482 nan 8.290 nan 0.000 0.568 106 I N 1.165 121.517 120.570 -0.363 0.000 3.001 106 I HA 0.074 4.243 4.170 -0.001 0.000 0.268 106 I C 2.534 178.507 176.117 -0.240 0.000 1.267 106 I CA 0.907 61.983 61.300 -0.373 0.000 1.472 106 I CB -0.218 37.179 38.000 -1.005 0.000 1.089 106 I HN 0.479 nan 8.210 nan 0.000 0.468 107 R N 0.491 120.841 120.500 -0.249 0.000 2.357 107 R HA -0.008 4.331 4.340 -0.001 0.000 0.202 107 R C 2.103 178.429 176.300 0.044 0.000 1.047 107 R CA 0.694 56.811 56.100 0.027 0.000 1.034 107 R CB -0.169 30.162 30.300 0.053 0.000 0.875 107 R HN 0.400 nan 8.270 nan 0.000 0.473 108 A N 0.515 123.287 122.820 -0.079 0.000 2.019 108 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 108 A C 0.388 177.846 177.584 -0.211 0.000 1.164 108 A CA 0.522 52.421 52.037 -0.231 0.000 0.644 108 A CB -0.057 18.628 19.000 -0.525 0.000 0.805 108 A HN 0.281 nan 8.150 nan 0.000 0.449 109 W N -0.139 121.184 121.300 0.038 0.000 2.308 109 W HA 0.346 5.006 4.660 -0.000 0.000 0.311 109 W C 1.134 177.734 176.519 0.134 0.000 1.088 109 W CA -0.747 56.654 57.345 0.093 0.000 1.309 109 W CB 1.161 30.687 29.460 0.110 0.000 1.229 109 W HN 0.043 nan 8.180 nan 0.000 0.427 110 V N 5.057 125.133 119.914 0.270 0.000 2.392 110 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 110 V C 2.063 178.260 176.094 0.172 0.000 1.059 110 V CA 2.942 65.353 62.300 0.184 0.000 1.051 110 V CB -0.394 31.497 31.823 0.113 0.000 0.658 110 V HN 0.627 nan 8.190 nan 0.000 0.455 111 A N -1.190 121.755 122.820 0.207 0.000 1.978 111 A HA -0.283 4.037 4.320 -0.001 0.000 0.220 111 A C 1.906 179.526 177.584 0.060 0.000 1.170 111 A CA 1.985 54.087 52.037 0.109 0.000 0.636 111 A CB -1.032 18.072 19.000 0.172 0.000 0.810 111 A HN 0.883 nan 8.150 nan 0.000 0.448 112 W N 0.685 122.008 121.300 0.037 0.000 2.355 112 W HA -0.205 4.454 4.660 -0.002 0.000 0.309 112 W C 2.735 179.222 176.519 -0.053 0.000 1.206 112 W CA 3.123 60.458 57.345 -0.016 0.000 1.284 112 W CB -0.334 29.143 29.460 0.028 0.000 1.145 112 W HN 0.350 nan 8.180 nan 0.000 0.502 113 R N 0.692 121.224 120.500 0.053 0.000 2.081 113 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 113 R C 1.642 177.783 176.300 -0.265 0.000 1.131 113 R CA 2.056 58.072 56.100 -0.140 0.000 0.960 113 R CB -1.783 28.559 30.300 0.070 0.000 0.856 113 R HN 0.470 nan 8.270 nan 0.000 0.436 114 N N -0.297 118.281 118.700 -0.205 0.000 2.300 114 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 114 N C 1.342 176.616 175.510 -0.392 0.000 1.016 114 N CA 1.014 53.916 53.050 -0.247 0.000 0.876 114 N CB 0.168 38.544 38.487 -0.184 0.000 0.979 114 N HN 0.348 nan 8.380 nan 0.000 0.432 115 R N -0.788 119.401 120.500 -0.518 0.000 2.419 115 R HA 0.315 4.655 4.340 -0.001 0.000 0.235 115 R C 1.099 177.073 176.300 -0.542 0.000 0.899 115 R CA 0.094 55.742 56.100 -0.753 0.000 1.048 115 R CB -0.030 29.379 30.300 -1.484 0.000 1.182 115 R HN 0.227 nan 8.270 nan 0.000 0.544 116 c N -0.260 117.983 118.600 -0.594 0.000 3.095 116 c HA 0.217 4.786 4.570 -0.001 0.000 0.472 116 c C 1.179 174.804 174.090 -0.775 0.000 1.348 116 c CA -0.443 55.536 56.329 -0.584 0.000 2.206 116 c CB 0.257 42.382 42.510 -0.642 0.000 3.088 116 c HN 0.360 nan 8.230 nan 0.000 0.599 117 Q N 2.458 121.528 119.800 -1.217 0.000 2.263 117 Q HA 0.021 4.360 4.340 -0.001 0.000 0.289 117 Q C -0.197 175.537 176.000 -0.444 0.000 1.061 117 Q CA 0.756 55.938 55.803 -1.034 0.000 0.927 117 Q CB 0.152 28.299 28.738 -0.984 0.000 1.154 117 Q HN 0.533 nan 8.270 nan 0.000 0.378 118 N N 2.392 120.938 118.700 -0.257 0.000 2.735 118 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 118 N C -1.266 174.176 175.510 -0.113 0.000 1.083 118 N CA 0.965 53.936 53.050 -0.132 0.000 0.703 118 N CB -0.436 37.983 38.487 -0.114 0.000 1.005 118 N HN 0.550 nan 8.380 nan 0.000 0.550 119 R N 0.222 120.657 120.500 -0.108 0.000 2.892 119 R HA 0.296 4.635 4.340 -0.001 0.000 0.265 119 R C -0.187 176.122 176.300 0.014 0.000 1.025 119 R CA -0.773 55.297 56.100 -0.050 0.000 0.982 119 R CB 0.517 30.784 30.300 -0.055 0.000 1.185 119 R HN -0.014 nan 8.270 nan 0.000 0.484 120 D N 1.261 121.678 120.400 0.029 0.000 2.600 120 D HA 0.025 4.664 4.640 -0.001 0.000 0.226 120 D C 1.322 177.673 176.300 0.085 0.000 1.119 120 D CA -0.088 53.935 54.000 0.038 0.000 1.051 120 D CB 0.181 40.984 40.800 0.004 0.000 1.106 120 D HN 0.358 nan 8.370 nan 0.000 0.491 121 V N 0.640 120.659 119.914 0.175 0.000 2.913 121 V HA -0.089 4.031 4.120 -0.001 0.000 0.260 121 V C 2.514 178.790 176.094 0.303 0.000 1.098 121 V CA 1.525 64.051 62.300 0.376 0.000 1.121 121 V CB -1.264 30.759 31.823 0.334 0.000 0.714 121 V HN 0.396 nan 8.190 nan 0.000 0.487 122 R N 1.687 122.278 120.500 0.151 0.000 2.170 122 R HA -0.227 4.112 4.340 -0.001 0.000 0.242 122 R C 2.245 178.587 176.300 0.071 0.000 1.145 122 R CA 2.185 58.351 56.100 0.110 0.000 0.984 122 R CB -1.557 28.783 30.300 0.066 0.000 0.869 122 R HN 0.931 nan 8.270 nan 0.000 0.455 123 Q N -1.369 118.423 119.800 -0.014 0.000 2.170 123 Q HA -0.195 4.144 4.340 -0.001 0.000 0.203 123 Q C 1.835 177.765 176.000 -0.116 0.000 0.976 123 Q CA 1.689 57.425 55.803 -0.113 0.000 0.858 123 Q CB -0.504 28.097 28.738 -0.229 0.000 0.907 123 Q HN 0.696 nan 8.270 nan 0.000 0.433 124 Y N 1.450 121.806 120.300 0.093 0.000 2.333 124 Y HA -0.128 4.421 4.550 -0.001 0.000 0.290 124 Y C 2.356 178.301 175.900 0.075 0.000 1.144 124 Y CA 1.347 59.511 58.100 0.107 0.000 1.228 124 Y CB 0.052 38.604 38.460 0.152 0.000 0.985 124 Y HN 0.245 nan 8.280 nan 0.000 0.542 125 V N -3.906 116.123 119.914 0.191 0.000 3.661 125 V HA 0.147 4.267 4.120 -0.001 0.000 0.271 125 V C 0.692 176.828 176.094 0.071 0.000 1.315 125 V CA -0.246 62.127 62.300 0.122 0.000 1.072 125 V CB -0.160 31.738 31.823 0.125 0.000 0.830 125 V HN 0.005 nan 8.190 nan 0.000 0.443 126 Q N 1.779 121.611 119.800 0.054 0.000 2.286 126 Q HA 0.297 4.637 4.340 -0.001 0.000 0.290 126 Q C 1.421 177.433 176.000 0.021 0.000 1.049 126 Q CA 1.665 57.485 55.803 0.028 0.000 0.923 126 Q CB 0.751 29.494 28.738 0.008 0.000 1.183 126 Q HN 0.988 nan 8.270 nan 0.000 0.383 127 G N 2.132 110.943 108.800 0.019 0.000 2.179 127 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 127 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 127 G C 0.758 175.667 174.900 0.016 0.000 0.977 127 G CA 0.236 45.344 45.100 0.014 0.000 0.641 127 G HN 0.668 nan 8.290 nan 0.000 0.533 128 c N 0.115 118.728 118.600 0.022 0.000 2.735 128 c HA 0.567 5.136 4.570 -0.001 0.000 0.271 128 c C 2.363 176.464 174.090 0.019 0.000 1.281 128 c CA 0.749 57.089 56.329 0.019 0.000 1.719 128 c CB -0.602 41.922 42.510 0.023 0.000 2.024 128 c HN 2.085 nan 8.230 nan 0.000 0.566 129 G N 1.500 110.313 108.800 0.022 0.000 2.176 129 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.252 129 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.252 129 G C 0.091 175.006 174.900 0.024 0.000 1.024 129 G CA 0.601 45.713 45.100 0.021 0.000 0.755 129 G HN 0.845 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.932 119.914 0.030 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 130 V CA 0.000 62.321 62.300 0.034 0.000 1.235 130 V CB 0.000 31.846 31.823 0.038 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556