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 1wsg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMALM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCNELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 L N 3.217 124.461 121.223 0.034 0.000 2.728 2 L HA -0.188 4.153 4.340 0.001 0.000 0.527 2 L C -0.694 176.220 176.870 0.074 0.000 1.002 2 L CA 0.301 55.176 54.840 0.059 0.000 1.273 2 L CB -0.997 41.100 42.059 0.062 0.000 1.435 2 L HN 0.457 nan 8.230 nan 0.000 0.711 3 K N 2.964 123.417 120.400 0.088 0.000 2.397 3 K HA 0.177 4.497 4.320 0.001 0.000 0.265 3 K C 0.010 176.699 176.600 0.149 0.000 0.982 3 K CA -0.094 56.285 56.287 0.154 0.000 0.931 3 K CB 0.336 32.898 32.500 0.102 0.000 0.943 3 K HN 0.420 nan 8.250 nan 0.000 0.501 4 Q N 1.046 120.968 119.800 0.203 0.000 2.293 4 Q HA 0.434 4.775 4.340 0.001 0.000 0.261 4 Q C -1.067 175.023 176.000 0.151 0.000 0.960 4 Q CA -0.725 55.139 55.803 0.101 0.000 0.882 4 Q CB 1.964 30.720 28.738 0.029 0.000 1.275 4 Q HN 0.205 nan 8.270 nan 0.000 0.445 5 V N 1.868 121.810 119.914 0.047 0.000 2.925 5 V HA 0.382 4.503 4.120 0.001 0.000 0.311 5 V C -0.958 175.083 176.094 -0.089 0.000 1.104 5 V CA -1.005 61.316 62.300 0.036 0.000 0.954 5 V CB 2.380 34.204 31.823 0.002 0.000 1.022 5 V HN 0.711 nan 8.190 nan 0.000 0.427 6 E N 3.027 123.173 120.200 -0.090 0.000 2.171 6 E HA 0.721 5.071 4.350 0.001 0.000 0.271 6 E C -1.128 175.290 176.600 -0.303 0.000 0.916 6 E CA -0.225 56.026 56.400 -0.249 0.000 0.774 6 E CB 2.330 31.923 29.700 -0.178 0.000 1.128 6 E HN 0.539 nan 8.360 nan 0.000 0.403 7 I N 3.362 123.617 120.570 -0.526 0.000 2.466 7 I HA 0.405 4.575 4.170 0.001 0.000 0.289 7 I C -1.169 174.602 176.117 -0.578 0.000 1.026 7 I CA -0.756 60.317 61.300 -0.379 0.000 1.078 7 I CB 0.961 38.799 38.000 -0.270 0.000 1.249 7 I HN 0.403 nan 8.210 nan 0.000 0.429 8 F N 3.537 123.510 119.950 0.039 0.000 2.507 8 F HA 0.639 5.167 4.527 0.001 0.000 0.325 8 F C 0.410 176.272 175.800 0.104 0.000 1.116 8 F CA -0.581 57.464 58.000 0.075 0.000 0.930 8 F CB 2.295 41.346 39.000 0.086 0.000 1.146 8 F HN 0.341 nan 8.300 nan 0.000 0.447 9 T N -0.821 113.895 114.554 0.270 0.000 2.883 9 T HA 0.751 5.101 4.350 0.001 0.000 0.301 9 T C -1.740 173.096 174.700 0.228 0.000 1.158 9 T CA -0.721 61.516 62.100 0.229 0.000 1.007 9 T CB 2.559 71.528 68.868 0.168 0.000 1.186 9 T HN 0.621 nan 8.240 nan 0.000 0.499 10 D N -1.172 119.358 120.400 0.217 0.000 2.706 10 D HA 0.565 5.206 4.640 0.001 0.000 0.227 10 D C -0.683 175.735 176.300 0.196 0.000 1.233 10 D CA -0.305 53.810 54.000 0.192 0.000 0.768 10 D CB 1.595 42.496 40.800 0.169 0.000 1.490 10 D HN 1.013 nan 8.370 nan 0.000 0.458 11 G N 0.452 109.348 108.800 0.160 0.000 2.519 11 G HA2 0.602 4.562 3.960 0.001 0.000 0.307 11 G HA3 0.602 4.562 3.960 0.001 0.000 0.307 11 G C -1.374 173.587 174.900 0.102 0.000 1.266 11 G CA -0.581 44.607 45.100 0.147 0.000 0.970 11 G HN 0.378 nan 8.290 nan 0.000 0.481 12 S N -1.084 114.667 115.700 0.084 0.000 2.541 12 S HA 0.660 5.131 4.470 0.001 0.000 0.271 12 S C -1.386 173.235 174.600 0.035 0.000 1.133 12 S CA -0.592 57.641 58.200 0.054 0.000 0.876 12 S CB 1.517 64.749 63.200 0.053 0.000 1.105 12 S HN 1.276 nan 8.310 nan 0.000 0.470 13 C N 5.147 124.456 119.300 0.016 0.000 2.782 13 C HA 0.536 4.997 4.460 0.001 0.000 0.328 13 C C 0.837 175.826 174.990 -0.002 0.000 1.145 13 C CA -0.626 58.391 59.018 -0.002 0.000 1.358 13 C CB 0.416 28.136 27.740 -0.034 0.000 1.841 13 C HN 1.018 nan 8.230 nan 0.000 0.477 14 L N 3.797 125.019 121.223 -0.002 0.000 2.554 14 L HA 0.335 4.675 4.340 0.001 0.000 0.226 14 L C 1.355 178.223 176.870 -0.003 0.000 1.137 14 L CA 1.107 55.948 54.840 0.001 0.000 0.863 14 L CB -0.461 41.601 42.059 0.004 0.000 0.985 14 L HN 0.907 nan 8.230 nan 0.000 0.451 15 G N -1.074 107.718 108.800 -0.013 0.000 2.846 15 G HA2 0.303 4.263 3.960 0.001 0.000 0.299 15 G HA3 0.303 4.263 3.960 0.001 0.000 0.299 15 G C -1.576 173.308 174.900 -0.027 0.000 1.242 15 G CA -0.319 44.773 45.100 -0.012 0.000 0.800 15 G HN -0.049 nan 8.290 nan 0.000 0.538 16 N N 1.016 119.704 118.700 -0.020 0.000 2.976 16 N HA 0.335 5.075 4.740 0.001 0.000 0.220 16 N C -2.636 172.879 175.510 0.009 0.000 1.428 16 N CA -0.777 52.258 53.050 -0.025 0.000 0.748 16 N CB 1.297 39.777 38.487 -0.011 0.000 1.484 16 N HN 0.509 nan 8.380 nan 0.000 0.578 17 P HA 0.822 nan 4.420 nan 0.000 0.280 17 P C -0.030 177.241 177.300 -0.047 0.000 1.272 17 P CA -0.309 62.742 63.100 -0.081 0.000 0.819 17 P CB 1.701 33.340 31.700 -0.102 0.000 1.122 18 G N -0.782 107.970 108.800 -0.080 0.000 2.342 18 G HA2 0.393 4.353 3.960 0.001 0.000 0.297 18 G HA3 0.393 4.353 3.960 0.001 0.000 0.297 18 G C -3.419 171.465 174.900 -0.026 0.000 1.313 18 G CA -0.889 44.193 45.100 -0.030 0.000 0.830 18 G HN 0.266 nan 8.290 nan 0.000 0.506 19 P HA 0.408 nan 4.420 nan 0.000 0.264 19 P C 0.383 177.695 177.300 0.020 0.000 1.193 19 P CA 0.832 63.944 63.100 0.020 0.000 0.763 19 P CB 1.201 32.912 31.700 0.017 0.000 0.810 20 G N 1.252 110.083 108.800 0.053 0.000 2.788 20 G HA2 0.787 4.747 3.960 0.001 0.000 0.293 20 G HA3 0.787 4.747 3.960 0.001 0.000 0.293 20 G C -1.125 173.847 174.900 0.120 0.000 1.392 20 G CA -0.701 44.434 45.100 0.059 0.000 0.810 20 G HN 0.665 nan 8.290 nan 0.000 0.508 21 G N -1.831 107.039 108.800 0.117 0.000 2.576 21 G HA2 0.694 4.654 3.960 0.001 0.000 0.290 21 G HA3 0.694 4.654 3.960 0.001 0.000 0.290 21 G C -1.729 173.260 174.900 0.149 0.000 1.442 21 G CA -0.287 44.884 45.100 0.118 0.000 0.792 21 G HN 1.528 nan 8.290 nan 0.000 0.491 22 Y N -1.304 119.080 120.300 0.140 0.000 2.576 22 Y HA 0.883 5.433 4.550 0.001 0.000 0.346 22 Y C 0.079 176.054 175.900 0.126 0.000 1.018 22 Y CA -1.466 56.704 58.100 0.117 0.000 1.050 22 Y CB 1.870 40.397 38.460 0.111 0.000 1.280 22 Y HN 0.972 nan 8.280 nan 0.000 0.474 23 G N 0.341 109.344 108.800 0.338 0.000 2.620 23 G HA2 0.808 4.769 3.960 0.001 0.000 0.301 23 G HA3 0.808 4.769 3.960 0.001 0.000 0.301 23 G C -1.956 173.158 174.900 0.356 0.000 1.347 23 G CA -0.662 44.596 45.100 0.263 0.000 0.971 23 G HN 1.316 nan 8.290 nan 0.000 0.488 24 A N 1.088 124.130 122.820 0.370 0.000 2.566 24 A HA 0.761 5.082 4.320 0.001 0.000 0.297 24 A C -1.374 176.442 177.584 0.387 0.000 1.059 24 A CA -0.497 51.766 52.037 0.378 0.000 0.691 24 A CB 1.161 20.392 19.000 0.385 0.000 1.282 24 A HN 0.724 nan 8.150 nan 0.000 0.401 25 I N 1.993 122.776 120.570 0.354 0.000 2.436 25 I HA 0.417 4.588 4.170 0.001 0.000 0.289 25 I C -1.123 175.194 176.117 0.334 0.000 1.010 25 I CA -0.780 60.704 61.300 0.308 0.000 1.098 25 I CB 1.917 40.070 38.000 0.256 0.000 1.266 25 I HN 0.586 nan 8.210 nan 0.000 0.434 26 L N 7.710 129.111 121.223 0.296 0.000 2.305 26 L HA 0.568 4.909 4.340 0.001 0.000 0.284 26 L C -0.568 176.410 176.870 0.181 0.000 1.013 26 L CA -0.079 54.905 54.840 0.240 0.000 0.819 26 L CB 1.068 43.335 42.059 0.347 0.000 1.227 26 L HN 0.583 nan 8.230 nan 0.000 0.417 27 R N 4.255 124.851 120.500 0.160 0.000 2.599 27 R HA 0.469 4.809 4.340 0.001 0.000 0.295 27 R C -2.139 174.258 176.300 0.161 0.000 0.963 27 R CA -0.703 55.487 56.100 0.150 0.000 0.883 27 R CB 1.512 31.911 30.300 0.165 0.000 1.171 27 R HN 0.726 nan 8.270 nan 0.000 0.450 28 Y N 4.066 124.379 120.300 0.021 0.000 2.361 28 Y HA 0.300 4.850 4.550 0.001 0.000 0.328 28 Y C -0.553 175.351 175.900 0.006 0.000 1.044 28 Y CA -0.701 57.402 58.100 0.005 0.000 1.085 28 Y CB 1.187 39.649 38.460 0.003 0.000 1.194 28 Y HN 0.710 nan 8.280 nan 0.000 0.438 29 R N 4.438 124.533 120.500 -0.674 0.000 3.322 29 R HA -0.213 4.127 4.340 0.001 0.000 0.253 29 R C 1.007 177.191 176.300 -0.193 0.000 0.987 29 R CA 1.198 57.006 56.100 -0.487 0.000 0.666 29 R CB -1.990 27.938 30.300 -0.620 0.000 1.072 29 R HN 1.616 nan 8.270 nan 0.000 0.447 30 G N -0.930 107.800 108.800 -0.117 0.000 2.234 30 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 30 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 30 G C 0.202 175.093 174.900 -0.014 0.000 0.987 30 G CA 0.544 45.613 45.100 -0.053 0.000 0.625 30 G HN 0.342 nan 8.290 nan 0.000 0.532 31 R N 1.614 122.118 120.500 0.008 0.000 2.308 31 R HA 0.468 4.809 4.340 0.001 0.000 0.305 31 R C 0.329 176.670 176.300 0.068 0.000 1.053 31 R CA 0.134 56.262 56.100 0.047 0.000 0.957 31 R CB 0.880 31.234 30.300 0.090 0.000 1.022 31 R HN 0.817 nan 8.270 nan 0.000 0.461 32 E N 1.990 122.216 120.200 0.043 0.000 2.266 32 E HA 0.441 4.791 4.350 0.001 0.000 0.268 32 E C -1.108 175.490 176.600 -0.003 0.000 0.879 32 E CA -0.996 55.432 56.400 0.047 0.000 0.762 32 E CB 2.316 32.043 29.700 0.045 0.000 1.199 32 E HN 0.200 nan 8.360 nan 0.000 0.422 33 K N 1.620 122.010 120.400 -0.018 0.000 2.221 33 K HA 0.395 4.716 4.320 0.001 0.000 0.258 33 K C -0.867 175.516 176.600 -0.361 0.000 0.944 33 K CA -0.731 55.441 56.287 -0.192 0.000 0.823 33 K CB 2.250 34.652 32.500 -0.163 0.000 1.113 33 K HN 0.472 nan 8.250 nan 0.000 0.431 34 T N 2.454 116.709 114.554 -0.497 0.000 2.902 34 T HA 0.573 4.923 4.350 0.001 0.000 0.283 34 T C -0.887 173.368 174.700 -0.742 0.000 1.009 34 T CA -0.382 61.471 62.100 -0.411 0.000 1.051 34 T CB 0.316 69.075 68.868 -0.183 0.000 0.999 34 T HN 0.241 nan 8.240 nan 0.000 0.474 35 F N 1.350 121.365 119.950 0.109 0.000 2.569 35 F HA 0.650 5.177 4.527 0.001 0.000 0.312 35 F C 0.206 176.088 175.800 0.137 0.000 1.109 35 F CA -0.729 57.368 58.000 0.162 0.000 0.919 35 F CB 2.202 41.355 39.000 0.254 0.000 1.211 35 F HN 0.647 nan 8.300 nan 0.000 0.446 36 S N 1.408 117.195 115.700 0.144 0.000 2.565 36 S HA 0.954 5.424 4.470 0.001 0.000 0.274 36 S C -1.502 172.826 174.600 -0.452 0.000 1.144 36 S CA -0.569 57.445 58.200 -0.311 0.000 0.849 36 S CB 1.619 64.728 63.200 -0.152 0.000 1.103 36 S HN 1.613 nan 8.310 nan 0.000 0.455 37 A N 0.522 122.870 122.820 -0.787 0.000 2.594 37 A HA 0.901 5.222 4.320 0.001 0.000 0.296 37 A C -0.243 177.135 177.584 -0.344 0.000 1.056 37 A CA -0.324 51.442 52.037 -0.452 0.000 0.693 37 A CB 0.905 19.741 19.000 -0.273 0.000 1.278 37 A HN 1.993 nan 8.150 nan 0.000 0.408 38 G N -0.086 108.546 108.800 -0.279 0.000 2.452 38 G HA2 0.634 4.595 3.960 0.001 0.000 0.324 38 G HA3 0.634 4.595 3.960 0.001 0.000 0.324 38 G C -1.525 173.219 174.900 -0.261 0.000 1.214 38 G CA -0.394 44.632 45.100 -0.123 0.000 0.947 38 G HN 0.515 nan 8.290 nan 0.000 0.478 39 Y N 0.228 120.522 120.300 -0.009 0.000 2.393 39 Y HA 0.329 4.880 4.550 0.001 0.000 0.341 39 Y C 1.848 177.745 175.900 -0.006 0.000 0.988 39 Y CA -0.436 57.668 58.100 0.006 0.000 1.078 39 Y CB 2.353 40.825 38.460 0.021 0.000 1.203 39 Y HN 0.685 nan 8.280 nan 0.000 0.453 40 T N -0.960 113.665 114.554 0.118 0.000 2.788 40 T HA -0.129 4.221 4.350 0.001 0.000 0.268 40 T C 0.690 175.431 174.700 0.069 0.000 1.044 40 T CA 1.076 63.219 62.100 0.071 0.000 1.139 40 T CB 0.058 68.960 68.868 0.055 0.000 0.867 40 T HN 0.554 nan 8.240 nan 0.000 0.454 41 R N 0.078 120.630 120.500 0.086 0.000 2.569 41 R HA 0.501 4.842 4.340 0.001 0.000 0.293 41 R C -1.272 174.975 176.300 -0.087 0.000 1.186 41 R CA -0.185 55.932 56.100 0.028 0.000 0.956 41 R CB 1.741 32.095 30.300 0.090 0.000 1.196 41 R HN 0.232 nan 8.270 nan 0.000 0.444 42 T N 0.674 115.079 114.554 -0.248 0.000 2.626 42 T HA 0.526 4.876 4.350 0.001 0.000 0.299 42 T C -1.188 173.209 174.700 -0.505 0.000 1.181 42 T CA -0.107 61.689 62.100 -0.507 0.000 1.053 42 T CB 1.469 70.167 68.868 -0.284 0.000 1.566 42 T HN 0.600 nan 8.240 nan 0.000 0.486 43 T N -0.298 113.990 114.554 -0.444 0.000 2.930 43 T HA 0.443 4.793 4.350 0.001 0.000 0.290 43 T C 0.939 175.530 174.700 -0.182 0.000 1.052 43 T CA -0.743 61.183 62.100 -0.289 0.000 1.017 43 T CB 1.579 70.283 68.868 -0.273 0.000 1.137 43 T HN 0.530 nan 8.240 nan 0.000 0.511 44 N N 1.112 119.734 118.700 -0.130 0.000 2.166 44 N HA -0.146 4.594 4.740 0.001 0.000 0.186 44 N C 1.356 176.806 175.510 -0.099 0.000 1.019 44 N CA 1.652 54.656 53.050 -0.078 0.000 0.856 44 N CB -0.428 38.031 38.487 -0.047 0.000 0.993 44 N HN 0.697 nan 8.380 nan 0.000 0.426 45 N N 0.232 118.802 118.700 -0.217 0.000 2.058 45 N HA -0.082 4.658 4.740 0.001 0.000 0.191 45 N C 1.863 177.275 175.510 -0.164 0.000 1.037 45 N CA 0.854 53.684 53.050 -0.365 0.000 0.848 45 N CB -0.034 37.865 38.487 -0.981 0.000 1.021 45 N HN 0.240 nan 8.380 nan 0.000 0.422 46 R N 0.342 120.740 120.500 -0.170 0.000 2.091 46 R HA -0.035 4.305 4.340 0.001 0.000 0.238 46 R C 2.140 178.359 176.300 -0.136 0.000 1.136 46 R CA 1.123 57.138 56.100 -0.141 0.000 0.959 46 R CB -0.142 30.058 30.300 -0.166 0.000 0.856 46 R HN 0.274 nan 8.270 nan 0.000 0.437 47 M N -0.074 119.467 119.600 -0.097 0.000 2.159 47 M HA -0.066 4.414 4.480 0.001 0.000 0.263 47 M C 2.422 178.740 176.300 0.031 0.000 1.063 47 M CA 1.407 56.706 55.300 -0.002 0.000 1.110 47 M CB -0.892 31.747 32.600 0.066 0.000 1.374 47 M HN 0.185 nan 8.290 nan 0.000 0.411 48 A N 0.363 123.204 122.820 0.036 0.000 1.898 48 A HA -0.102 4.219 4.320 0.001 0.000 0.216 48 A C 2.304 179.901 177.584 0.022 0.000 1.181 48 A CA 1.179 53.265 52.037 0.082 0.000 0.620 48 A CB -0.814 18.272 19.000 0.144 0.000 0.819 48 A HN 0.455 nan 8.150 nan 0.000 0.442 49 L N -1.889 119.300 121.223 -0.056 0.000 2.056 49 L HA -0.183 4.158 4.340 0.001 0.000 0.207 49 L C 2.750 179.512 176.870 -0.180 0.000 1.078 49 L CA 1.660 56.395 54.840 -0.174 0.000 0.749 49 L CB -0.451 41.417 42.059 -0.318 0.000 0.901 49 L HN 0.417 nan 8.230 nan 0.000 0.433 50 M N 0.175 119.644 119.600 -0.218 0.000 2.108 50 M HA -0.180 4.300 4.480 0.001 0.000 0.261 50 M C 2.309 178.288 176.300 -0.535 0.000 1.066 50 M CA 2.060 57.140 55.300 -0.366 0.000 1.107 50 M CB -0.518 31.841 32.600 -0.402 0.000 1.356 50 M HN 0.220 nan 8.290 nan 0.000 0.406 51 A N -0.511 122.080 122.820 -0.382 0.000 1.883 51 A HA -0.049 4.272 4.320 0.001 0.000 0.217 51 A C 2.352 179.841 177.584 -0.158 0.000 1.186 51 A CA 2.297 54.187 52.037 -0.245 0.000 0.624 51 A CB -1.429 17.622 19.000 0.086 0.000 0.822 51 A HN 0.616 nan 8.150 nan 0.000 0.444 52 A N -0.201 122.568 122.820 -0.085 0.000 1.873 52 A HA -0.036 4.284 4.320 0.001 0.000 0.215 52 A C 2.133 179.642 177.584 -0.124 0.000 1.186 52 A CA 1.413 53.419 52.037 -0.050 0.000 0.616 52 A CB -0.629 18.418 19.000 0.079 0.000 0.823 52 A HN 0.482 nan 8.150 nan 0.000 0.442 53 I N -0.369 120.113 120.570 -0.147 0.000 2.091 53 I HA -0.278 3.893 4.170 0.001 0.000 0.239 53 I C 2.393 178.378 176.117 -0.220 0.000 1.061 53 I CA 1.599 62.806 61.300 -0.154 0.000 1.317 53 I CB -0.443 37.459 38.000 -0.162 0.000 1.031 53 I HN 0.164 nan 8.210 nan 0.000 0.401 54 V N 0.906 120.628 119.914 -0.319 0.000 2.332 54 V HA -0.329 3.792 4.120 0.001 0.000 0.248 54 V C 2.625 178.376 176.094 -0.572 0.000 1.055 54 V CA 2.071 64.128 62.300 -0.405 0.000 1.038 54 V CB -1.038 30.517 31.823 -0.446 0.000 0.651 54 V HN 0.535 nan 8.190 nan 0.000 0.450 55 A N -0.425 122.107 122.820 -0.480 0.000 1.873 55 A HA -0.115 4.205 4.320 0.001 0.000 0.215 55 A C 2.209 179.606 177.584 -0.311 0.000 1.186 55 A CA 1.668 53.437 52.037 -0.446 0.000 0.616 55 A CB -0.481 18.417 19.000 -0.170 0.000 0.823 55 A HN 0.482 nan 8.150 nan 0.000 0.442 56 L N -0.585 120.494 121.223 -0.240 0.000 2.017 56 L HA -0.190 4.150 4.340 0.001 0.000 0.208 56 L C 2.441 179.234 176.870 -0.128 0.000 1.073 56 L CA 1.626 56.350 54.840 -0.194 0.000 0.745 56 L CB -0.636 41.350 42.059 -0.122 0.000 0.894 56 L HN 0.445 nan 8.230 nan 0.000 0.432 57 E N 0.022 120.143 120.200 -0.133 0.000 2.401 57 E HA -0.171 4.179 4.350 0.001 0.000 0.199 57 E C 1.944 178.484 176.600 -0.099 0.000 1.023 57 E CA 0.720 57.065 56.400 -0.091 0.000 0.859 57 E CB -0.073 29.565 29.700 -0.103 0.000 0.780 57 E HN 0.494 nan 8.360 nan 0.000 0.523 58 A N 0.695 123.418 122.820 -0.162 0.000 2.169 58 A HA 0.063 4.383 4.320 0.001 0.000 0.212 58 A C 0.968 178.533 177.584 -0.031 0.000 1.153 58 A CA 0.019 51.997 52.037 -0.099 0.000 0.756 58 A CB -0.015 18.890 19.000 -0.159 0.000 0.813 58 A HN 0.072 nan 8.150 nan 0.000 0.471 59 L N 0.265 121.458 121.223 -0.050 0.000 2.367 59 L HA 0.196 4.536 4.340 0.001 0.000 0.275 59 L C 0.487 177.377 176.870 0.034 0.000 1.129 59 L CA -0.024 54.800 54.840 -0.026 0.000 0.839 59 L CB 0.839 42.823 42.059 -0.125 0.000 1.133 59 L HN 0.154 nan 8.230 nan 0.000 0.453 60 K N 3.960 124.368 120.400 0.014 0.000 2.861 60 K HA 0.220 4.540 4.320 0.001 0.000 0.210 60 K C -0.855 175.747 176.600 0.004 0.000 1.112 60 K CA -0.096 56.193 56.287 0.003 0.000 1.076 60 K CB 0.450 32.945 32.500 -0.008 0.000 0.853 60 K HN 0.698 nan 8.250 nan 0.000 0.463 61 E N -1.323 118.898 120.200 0.035 0.000 2.470 61 E HA 0.071 4.422 4.350 0.001 0.000 0.287 61 E C -1.381 175.277 176.600 0.097 0.000 1.126 61 E CA -0.926 55.500 56.400 0.043 0.000 0.902 61 E CB 0.008 29.732 29.700 0.039 0.000 1.196 61 E HN 0.091 nan 8.360 nan 0.000 0.430 62 H N 0.283 119.346 119.070 -0.012 0.000 3.216 62 H HA 0.136 4.692 4.556 0.001 0.000 0.283 62 H C -0.430 174.992 175.328 0.156 0.000 0.921 62 H CA 0.840 56.882 56.048 -0.010 0.000 1.419 62 H CB 0.163 29.897 29.762 -0.047 0.000 1.460 62 H HN 0.434 nan 8.280 nan 0.000 0.553 63 C N 3.040 122.652 119.300 0.521 0.000 2.667 63 C HA 0.287 4.748 4.460 0.001 0.000 0.323 63 C C 0.416 175.492 174.990 0.144 0.000 1.214 63 C CA -0.853 58.298 59.018 0.222 0.000 1.721 63 C CB 1.602 29.353 27.740 0.018 0.000 2.275 63 C HN 0.832 nan 8.230 nan 0.000 0.491 64 E N 1.385 121.618 120.200 0.054 0.000 2.130 64 E HA 0.515 4.865 4.350 0.001 0.000 0.284 64 E C -1.299 175.261 176.600 -0.067 0.000 1.018 64 E CA -0.084 56.320 56.400 0.007 0.000 0.817 64 E CB 0.695 30.399 29.700 0.006 0.000 1.078 64 E HN 0.506 nan 8.360 nan 0.000 0.396 65 V N 6.441 126.276 119.914 -0.132 0.000 2.459 65 V HA 0.349 4.470 4.120 0.001 0.000 0.295 65 V C 0.077 175.995 176.094 -0.292 0.000 1.029 65 V CA -0.830 61.330 62.300 -0.234 0.000 0.874 65 V CB 1.625 33.249 31.823 -0.333 0.000 0.985 65 V HN 0.705 nan 8.190 nan 0.000 0.438 66 I N 5.638 126.026 120.570 -0.305 0.000 2.330 66 I HA 0.451 4.621 4.170 0.001 0.000 0.286 66 I C -0.785 175.058 176.117 -0.456 0.000 1.025 66 I CA -0.452 60.645 61.300 -0.338 0.000 1.197 66 I CB 0.630 38.479 38.000 -0.251 0.000 1.358 66 I HN 0.568 nan 8.210 nan 0.000 0.467 67 L N 7.138 128.021 121.223 -0.566 0.000 2.255 67 L HA 0.362 4.703 4.340 0.001 0.000 0.289 67 L C -0.010 176.639 176.870 -0.369 0.000 1.046 67 L CA -0.083 54.404 54.840 -0.590 0.000 0.816 67 L CB 1.312 42.769 42.059 -1.004 0.000 1.197 67 L HN 0.572 nan 8.230 nan 0.000 0.427 68 S N 3.261 118.781 115.700 -0.301 0.000 2.442 68 S HA 0.609 5.079 4.470 0.001 0.000 0.297 68 S C -0.452 174.238 174.600 0.150 0.000 1.131 68 S CA -0.268 57.898 58.200 -0.055 0.000 1.092 68 S CB 1.029 64.221 63.200 -0.013 0.000 0.998 68 S HN 0.701 nan 8.310 nan 0.000 0.478 69 T N 2.297 117.003 114.554 0.253 0.000 3.012 69 T HA 0.333 4.683 4.350 0.001 0.000 0.330 69 T C -0.603 174.300 174.700 0.339 0.000 1.321 69 T CA -0.587 61.704 62.100 0.319 0.000 1.067 69 T CB 1.241 70.344 68.868 0.391 0.000 1.235 69 T HN 0.686 nan 8.240 nan 0.000 0.479 70 D N 1.788 122.342 120.400 0.257 0.000 2.340 70 D HA 0.192 4.832 4.640 0.001 0.000 0.217 70 D C 0.716 177.124 176.300 0.180 0.000 1.081 70 D CA -0.194 53.930 54.000 0.206 0.000 0.842 70 D CB 0.297 41.187 40.800 0.150 0.000 0.934 70 D HN 0.310 nan 8.370 nan 0.000 0.511 71 S N 0.392 116.219 115.700 0.212 0.000 2.465 71 S HA -0.032 4.439 4.470 0.001 0.000 0.280 71 S C 1.101 175.757 174.600 0.095 0.000 1.232 71 S CA -0.491 57.813 58.200 0.173 0.000 1.066 71 S CB 0.977 64.304 63.200 0.212 0.000 0.929 71 S HN 0.367 nan 8.310 nan 0.000 0.494 72 Q N 4.555 124.394 119.800 0.064 0.000 2.119 72 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 72 Q C 1.337 177.310 176.000 -0.045 0.000 0.972 72 Q CA 1.510 57.293 55.803 -0.034 0.000 0.847 72 Q CB -0.292 28.451 28.738 0.009 0.000 0.903 72 Q HN 0.989 nan 8.270 nan 0.000 0.433 73 Y N 0.653 120.947 120.300 -0.011 0.000 2.097 73 Y HA -0.259 4.292 4.550 0.001 0.000 0.282 73 Y C 2.066 178.005 175.900 0.066 0.000 1.152 73 Y CA 1.827 59.972 58.100 0.076 0.000 1.136 73 Y CB -0.515 38.059 38.460 0.189 0.000 0.975 73 Y HN -0.040 nan 8.280 nan 0.000 0.498 74 V N 1.057 121.015 119.914 0.073 0.000 2.343 74 V HA -0.319 3.802 4.120 0.001 0.000 0.247 74 V C 2.562 178.495 176.094 -0.268 0.000 1.051 74 V CA 2.312 64.627 62.300 0.025 0.000 1.036 74 V CB -0.794 31.114 31.823 0.142 0.000 0.654 74 V HN 0.378 nan 8.190 nan 0.000 0.451 75 R N -0.282 119.890 120.500 -0.547 0.000 2.073 75 R HA -0.225 4.115 4.340 0.001 0.000 0.234 75 R C 2.440 178.110 176.300 -1.049 0.000 1.134 75 R CA 2.062 57.348 56.100 -1.357 0.000 0.952 75 R CB -0.299 29.107 30.300 -1.489 0.000 0.850 75 R HN 0.573 nan 8.270 nan 0.000 0.433 76 Q N -0.812 118.475 119.800 -0.855 0.000 2.084 76 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 76 Q C 1.900 176.982 176.000 -1.531 0.000 0.978 76 Q CA 1.698 56.879 55.803 -1.037 0.000 0.844 76 Q CB -0.156 28.036 28.738 -0.910 0.000 0.898 76 Q HN 0.570 nan 8.270 nan 0.000 0.426 77 G N 0.799 108.725 108.800 -1.457 0.000 2.402 77 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 77 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 77 G C 1.376 175.718 174.900 -0.929 0.000 1.162 77 G CA 0.399 44.650 45.100 -1.415 0.000 0.777 77 G HN 0.250 nan 8.290 nan 0.000 0.539 78 I N 2.067 122.311 120.570 -0.543 0.000 2.315 78 I HA -0.093 4.077 4.170 0.001 0.000 0.248 78 I C 2.956 178.834 176.117 -0.399 0.000 1.117 78 I CA 1.959 63.046 61.300 -0.355 0.000 1.404 78 I CB -1.244 36.520 38.000 -0.392 0.000 1.071 78 I HN 0.357 nan 8.210 nan 0.000 0.419 79 T N -2.966 111.270 114.554 -0.529 0.000 3.081 79 T HA 0.077 4.428 4.350 0.001 0.000 0.250 79 T C 1.470 175.898 174.700 -0.453 0.000 1.100 79 T CA 0.421 62.268 62.100 -0.422 0.000 1.038 79 T CB 0.336 68.943 68.868 -0.435 0.000 0.962 79 T HN 0.383 nan 8.240 nan 0.000 0.516 80 Q N -1.620 117.794 119.800 -0.642 0.000 2.445 80 Q HA 0.234 4.574 4.340 0.001 0.000 0.257 80 Q C 1.197 176.907 176.000 -0.484 0.000 0.806 80 Q CA -0.198 55.265 55.803 -0.566 0.000 0.987 80 Q CB 0.556 28.893 28.738 -0.668 0.000 1.248 80 Q HN 0.487 nan 8.270 nan 0.000 0.542 81 W N 0.163 120.972 121.300 -0.817 0.000 2.699 81 W HA 0.207 4.868 4.660 0.001 0.000 0.267 81 W C 1.807 177.381 176.519 -1.576 0.000 1.182 81 W CA -0.464 56.076 57.345 -1.342 0.000 1.453 81 W CB -0.799 27.475 29.460 -1.975 0.000 1.054 81 W HN 0.084 nan 8.180 nan 0.000 0.595 82 I N 1.235 121.191 120.570 -1.025 0.000 2.185 82 I HA -0.372 3.798 4.170 0.001 0.000 0.246 82 I C 2.611 178.523 176.117 -0.341 0.000 1.088 82 I CA 2.313 63.274 61.300 -0.566 0.000 1.347 82 I CB -0.931 36.944 38.000 -0.209 0.000 1.041 82 I HN -0.026 nan 8.210 nan 0.000 0.415 83 H N 0.899 119.758 119.070 -0.352 0.000 2.293 83 H HA -0.142 4.415 4.556 0.001 0.000 0.300 83 H C 2.073 177.256 175.328 -0.241 0.000 1.082 83 H CA 2.345 58.255 56.048 -0.230 0.000 1.308 83 H CB -0.288 29.364 29.762 -0.182 0.000 1.375 83 H HN 0.384 nan 8.280 nan 0.000 0.495 84 N N -0.281 118.230 118.700 -0.316 0.000 2.166 84 N HA -0.174 4.567 4.740 0.001 0.000 0.186 84 N C 1.795 177.154 175.510 -0.252 0.000 1.019 84 N CA 1.110 53.982 53.050 -0.297 0.000 0.856 84 N CB -0.448 37.905 38.487 -0.223 0.000 0.993 84 N HN 0.453 nan 8.380 nan 0.000 0.426 85 W N 1.967 122.975 121.300 -0.487 0.000 2.332 85 W HA -0.046 4.614 4.660 0.001 0.000 0.321 85 W C 2.109 178.046 176.519 -0.970 0.000 1.219 85 W CA 0.636 57.524 57.345 -0.762 0.000 1.277 85 W CB -0.956 27.835 29.460 -1.114 0.000 1.161 85 W HN 0.122 nan 8.180 nan 0.000 0.476 86 K N -0.246 119.725 120.400 -0.715 0.000 2.442 86 K HA -0.016 4.304 4.320 0.001 0.000 0.198 86 K C 1.950 178.404 176.600 -0.243 0.000 1.044 86 K CA 1.041 57.046 56.287 -0.471 0.000 0.948 86 K CB -0.199 32.203 32.500 -0.163 0.000 0.762 86 K HN 0.049 nan 8.250 nan 0.000 0.472 87 A N 0.687 123.339 122.820 -0.281 0.000 2.063 87 A HA 0.039 4.360 4.320 0.001 0.000 0.211 87 A C 1.617 179.123 177.584 -0.130 0.000 1.177 87 A CA 0.261 52.175 52.037 -0.206 0.000 0.759 87 A CB 0.175 18.998 19.000 -0.294 0.000 0.857 87 A HN 0.114 nan 8.150 nan 0.000 0.468 88 R N -0.755 119.665 120.500 -0.132 0.000 2.359 88 R HA 0.303 4.643 4.340 0.001 0.000 0.231 88 R C 0.866 177.147 176.300 -0.031 0.000 0.913 88 R CA 0.513 56.574 56.100 -0.067 0.000 1.075 88 R CB 0.217 30.489 30.300 -0.045 0.000 1.087 88 R HN 0.572 nan 8.270 nan 0.000 0.515 89 G N 0.630 109.413 108.800 -0.028 0.000 2.182 89 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 89 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 89 G C -0.427 174.592 174.900 0.199 0.000 1.042 89 G CA -0.132 45.027 45.100 0.098 0.000 0.775 89 G HN 0.478 nan 8.290 nan 0.000 0.501 90 W N -1.654 119.642 121.300 -0.006 0.000 5.361 90 W HA -0.176 4.484 4.660 0.001 0.000 0.385 90 W C 0.794 177.192 176.519 -0.200 0.000 1.458 90 W CA 1.293 58.566 57.345 -0.121 0.000 0.922 90 W CB -1.554 27.832 29.460 -0.124 0.000 2.606 90 W HN 0.570 nan 8.180 nan 0.000 1.450 91 K N -0.858 119.526 120.400 -0.026 0.000 2.444 91 K HA 0.592 4.913 4.320 0.001 0.000 0.252 91 K C 0.819 177.405 176.600 -0.023 0.000 0.993 91 K CA -0.411 55.853 56.287 -0.038 0.000 0.847 91 K CB 1.911 34.409 32.500 -0.003 0.000 1.340 91 K HN -0.107 nan 8.250 nan 0.000 0.446 92 T N -1.948 112.588 114.554 -0.031 0.000 2.753 92 T HA 0.245 4.596 4.350 0.001 0.000 0.309 92 T C 1.365 176.061 174.700 -0.007 0.000 1.043 92 T CA 0.100 62.194 62.100 -0.009 0.000 0.964 92 T CB 0.643 69.492 68.868 -0.032 0.000 1.206 92 T HN 0.571 nan 8.240 nan 0.000 0.528 93 A N 1.205 124.017 122.820 -0.013 0.000 1.855 93 A HA -0.011 4.309 4.320 0.001 0.000 0.215 93 A C 1.697 179.272 177.584 -0.015 0.000 1.191 93 A CA 1.602 53.630 52.037 -0.015 0.000 0.613 93 A CB -1.235 17.754 19.000 -0.018 0.000 0.829 93 A HN 0.960 nan 8.150 nan 0.000 0.442 94 D N -0.301 120.089 120.400 -0.017 0.000 2.663 94 D HA 0.055 4.695 4.640 0.001 0.000 0.243 94 D C -0.402 175.889 176.300 -0.015 0.000 1.218 94 D CA -0.152 53.839 54.000 -0.015 0.000 0.846 94 D CB -0.522 40.269 40.800 -0.016 0.000 1.014 94 D HN 0.135 nan 8.370 nan 0.000 0.476 95 K N 0.243 120.635 120.400 -0.014 0.000 3.689 95 K HA -0.228 4.092 4.320 0.001 0.000 0.276 95 K C -0.571 176.019 176.600 -0.016 0.000 0.932 95 K CA 0.713 56.993 56.287 -0.012 0.000 0.758 95 K CB -1.725 30.770 32.500 -0.008 0.000 1.500 95 K HN 0.543 nan 8.250 nan 0.000 0.448 96 K N 0.022 120.408 120.400 -0.024 0.000 2.426 96 K HA 0.433 4.753 4.320 0.001 0.000 0.251 96 K C -2.652 173.922 176.600 -0.044 0.000 0.941 96 K CA -2.340 53.929 56.287 -0.030 0.000 0.808 96 K CB 2.135 34.616 32.500 -0.032 0.000 1.265 96 K HN -0.198 nan 8.250 nan 0.000 0.432 97 P HA -0.069 nan 4.420 nan 0.000 0.266 97 P C -0.466 176.771 177.300 -0.105 0.000 1.195 97 P CA -0.483 62.580 63.100 -0.062 0.000 0.768 97 P CB 0.436 32.107 31.700 -0.048 0.000 0.838 98 V N 0.485 120.283 119.914 -0.193 0.000 2.811 98 V HA 0.256 4.377 4.120 0.001 0.000 0.302 98 V C 0.453 176.459 176.094 -0.147 0.000 1.063 98 V CA -0.822 61.301 62.300 -0.295 0.000 1.088 98 V CB 0.280 31.600 31.823 -0.838 0.000 0.982 98 V HN 0.318 nan 8.190 nan 0.000 0.485 99 K N 4.288 124.654 120.400 -0.057 0.000 2.451 99 K HA 0.109 4.429 4.320 0.001 0.000 0.280 99 K C 0.605 177.327 176.600 0.204 0.000 1.020 99 K CA 0.997 57.329 56.287 0.074 0.000 1.008 99 K CB -0.375 32.200 32.500 0.125 0.000 0.917 99 K HN 0.959 nan 8.250 nan 0.000 0.478 100 N N 1.911 120.715 118.700 0.173 0.000 2.741 100 N HA -0.214 4.527 4.740 0.001 0.000 0.250 100 N C 0.668 176.309 175.510 0.219 0.000 1.115 100 N CA 0.877 54.053 53.050 0.210 0.000 0.724 100 N CB -1.734 36.940 38.487 0.312 0.000 1.090 100 N HN 0.415 nan 8.380 nan 0.000 0.558 101 V N 1.129 121.098 119.914 0.092 0.000 2.568 101 V HA -0.278 3.843 4.120 0.001 0.000 0.253 101 V C 2.226 178.294 176.094 -0.043 0.000 1.072 101 V CA 2.757 65.066 62.300 0.015 0.000 1.084 101 V CB -0.112 31.663 31.823 -0.080 0.000 0.676 101 V HN 0.492 nan 8.190 nan 0.000 0.469 102 D N -0.213 120.168 120.400 -0.032 0.000 2.097 102 D HA -0.236 4.404 4.640 0.001 0.000 0.195 102 D C 1.998 178.263 176.300 -0.059 0.000 0.989 102 D CA 2.023 55.984 54.000 -0.065 0.000 0.827 102 D CB -0.592 40.182 40.800 -0.043 0.000 0.966 102 D HN 0.520 nan 8.370 nan 0.000 0.456 103 L N -1.565 119.639 121.223 -0.032 0.000 2.179 103 L HA 0.056 4.397 4.340 0.001 0.000 0.208 103 L C 2.652 179.499 176.870 -0.039 0.000 1.096 103 L CA 0.463 55.255 54.840 -0.079 0.000 0.779 103 L CB -0.494 41.478 42.059 -0.145 0.000 0.922 103 L HN 0.032 nan 8.230 nan 0.000 0.443 104 W N 0.711 122.061 121.300 0.084 0.000 2.374 104 W HA -0.165 4.495 4.660 0.001 0.000 0.288 104 W C 2.706 179.278 176.519 0.088 0.000 1.218 104 W CA 0.765 58.245 57.345 0.225 0.000 1.245 104 W CB 0.020 29.721 29.460 0.403 0.000 1.126 104 W HN 0.175 nan 8.180 nan 0.000 0.545 105 Q N -0.372 119.392 119.800 -0.059 0.000 2.137 105 Q HA -0.139 4.201 4.340 0.001 0.000 0.198 105 Q C 2.229 178.164 176.000 -0.109 0.000 0.960 105 Q CA 0.990 56.552 55.803 -0.401 0.000 0.847 105 Q CB -0.250 28.067 28.738 -0.701 0.000 0.915 105 Q HN 0.265 nan 8.270 nan 0.000 0.448 106 R N 0.393 120.857 120.500 -0.060 0.000 2.092 106 R HA -0.134 4.206 4.340 0.001 0.000 0.231 106 R C 2.145 178.461 176.300 0.027 0.000 1.119 106 R CA 0.735 56.815 56.100 -0.034 0.000 0.970 106 R CB -0.083 30.184 30.300 -0.056 0.000 0.864 106 R HN 0.175 nan 8.270 nan 0.000 0.440 107 L N 1.213 122.484 121.223 0.080 0.000 2.027 107 L HA -0.137 4.204 4.340 0.001 0.000 0.206 107 L C 1.729 178.742 176.870 0.239 0.000 1.074 107 L CA 2.174 57.101 54.840 0.145 0.000 0.745 107 L CB -0.754 41.409 42.059 0.174 0.000 0.898 107 L HN 0.168 nan 8.230 nan 0.000 0.433 108 D N -0.400 120.198 120.400 0.331 0.000 2.116 108 D HA -0.231 4.410 4.640 0.001 0.000 0.193 108 D C 2.095 178.534 176.300 0.231 0.000 0.998 108 D CA 1.707 55.931 54.000 0.374 0.000 0.836 108 D CB -0.105 41.008 40.800 0.522 0.000 0.951 108 D HN 0.443 nan 8.370 nan 0.000 0.449 109 A N 0.454 123.360 122.820 0.143 0.000 1.902 109 A HA 0.020 4.340 4.320 0.001 0.000 0.217 109 A C 2.416 180.035 177.584 0.058 0.000 1.181 109 A CA 2.571 54.655 52.037 0.078 0.000 0.623 109 A CB -1.135 17.879 19.000 0.023 0.000 0.818 109 A HN 0.348 nan 8.150 nan 0.000 0.443 110 A N -0.245 122.613 122.820 0.064 0.000 1.877 110 A HA -0.048 4.273 4.320 0.001 0.000 0.216 110 A C 2.179 179.826 177.584 0.105 0.000 1.186 110 A CA 1.500 53.572 52.037 0.057 0.000 0.620 110 A CB -0.685 18.338 19.000 0.038 0.000 0.822 110 A HN 0.471 nan 8.150 nan 0.000 0.443 111 L N -0.521 120.784 121.223 0.137 0.000 2.042 111 L HA -0.180 4.160 4.340 0.001 0.000 0.210 111 L C 2.721 179.664 176.870 0.122 0.000 1.076 111 L CA 1.176 56.106 54.840 0.151 0.000 0.749 111 L CB -0.801 41.402 42.059 0.240 0.000 0.893 111 L HN 0.503 nan 8.230 nan 0.000 0.432 112 G N -0.979 107.884 108.800 0.105 0.000 2.535 112 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 112 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 112 G C 1.295 176.177 174.900 -0.030 0.000 1.122 112 G CA 0.200 45.340 45.100 0.067 0.000 0.769 112 G HN 0.479 nan 8.290 nan 0.000 0.549 113 Q N -0.147 119.560 119.800 -0.155 0.000 2.280 113 Q HA 0.183 4.523 4.340 0.001 0.000 0.202 113 Q C -0.099 175.361 176.000 -0.901 0.000 0.903 113 Q CA 0.167 55.658 55.803 -0.518 0.000 0.948 113 Q CB 0.359 28.733 28.738 -0.607 0.000 1.058 113 Q HN 0.543 nan 8.270 nan 0.000 0.493 114 H N -1.081 117.967 119.070 -0.037 0.000 2.960 114 H HA 0.244 4.800 4.556 0.001 0.000 0.323 114 H C -0.836 174.495 175.328 0.005 0.000 1.326 114 H CA -0.778 55.262 56.048 -0.014 0.000 1.124 114 H CB 0.946 30.663 29.762 -0.075 0.000 1.853 114 H HN -0.130 nan 8.280 nan 0.000 0.536 115 Q N 1.859 121.740 119.800 0.136 0.000 2.421 115 Q HA 0.275 4.615 4.340 0.001 0.000 0.242 115 Q C -0.240 175.747 176.000 -0.022 0.000 1.024 115 Q CA -0.502 55.332 55.803 0.052 0.000 0.891 115 Q CB 0.579 29.341 28.738 0.040 0.000 1.222 115 Q HN 0.328 nan 8.270 nan 0.000 0.483 116 I N 2.233 122.768 120.570 -0.059 0.000 2.428 116 I HA 0.255 4.426 4.170 0.001 0.000 0.289 116 I C 0.453 176.440 176.117 -0.216 0.000 1.019 116 I CA -0.171 60.994 61.300 -0.225 0.000 1.351 116 I CB 0.965 38.771 38.000 -0.324 0.000 1.412 116 I HN 0.292 nan 8.210 nan 0.000 0.513 117 K N 6.570 126.777 120.400 -0.323 0.000 2.572 117 K HA 0.287 4.608 4.320 0.001 0.000 0.244 117 K C -1.556 174.835 176.600 -0.349 0.000 0.965 117 K CA -0.469 55.682 56.287 -0.225 0.000 0.943 117 K CB 0.757 33.160 32.500 -0.162 0.000 1.154 117 K HN 0.394 nan 8.250 nan 0.000 0.447 118 W N 2.953 124.040 121.300 -0.355 0.000 2.304 118 W HA 0.146 4.806 4.660 0.001 0.000 0.313 118 W C 0.408 176.459 176.519 -0.780 0.000 1.323 118 W CA -0.270 56.658 57.345 -0.695 0.000 1.223 118 W CB 0.815 29.634 29.460 -1.069 0.000 1.237 118 W HN 0.405 nan 8.180 nan 0.000 0.535 119 E N 4.148 124.095 120.200 -0.422 0.000 2.183 119 E HA 0.129 4.479 4.350 0.001 0.000 0.250 119 E C -1.349 175.163 176.600 -0.147 0.000 0.901 119 E CA -0.780 55.468 56.400 -0.253 0.000 0.741 119 E CB 0.305 29.953 29.700 -0.087 0.000 1.182 119 E HN 0.505 nan 8.360 nan 0.000 0.425 120 W N 5.578 126.958 121.300 0.133 0.000 2.510 120 W HA 0.158 4.818 4.660 0.000 0.000 0.388 120 W C 0.673 177.229 176.519 0.061 0.000 1.092 120 W CA -1.049 56.349 57.345 0.089 0.000 1.562 120 W CB 0.151 29.629 29.460 0.030 0.000 1.603 120 W HN 0.192 nan 8.180 nan 0.000 0.396 121 V N 1.637 121.708 119.914 0.261 0.000 2.655 121 V HA 0.211 4.331 4.120 0.001 0.000 0.300 121 V C 0.463 176.627 176.094 0.118 0.000 1.044 121 V CA -1.142 61.236 62.300 0.131 0.000 1.095 121 V CB 0.310 32.186 31.823 0.088 0.000 0.952 121 V HN 0.249 nan 8.190 nan 0.000 0.485 122 K N 4.178 124.608 120.400 0.050 0.000 2.185 122 K HA 0.375 4.696 4.320 0.001 0.000 0.271 122 K C 1.570 178.216 176.600 0.077 0.000 1.013 122 K CA 0.175 56.504 56.287 0.070 0.000 0.943 122 K CB 0.969 33.504 32.500 0.058 0.000 0.998 122 K HN 0.888 nan 8.250 nan 0.000 0.468 123 G N 2.289 111.169 108.800 0.133 0.000 2.740 123 G HA2 -0.341 3.619 3.960 0.001 0.000 0.224 123 G HA3 -0.341 3.619 3.960 0.001 0.000 0.224 123 G C 1.037 176.027 174.900 0.151 0.000 1.156 123 G CA 1.713 46.894 45.100 0.135 0.000 0.766 123 G HN 0.850 nan 8.290 nan 0.000 0.623 124 H N -0.749 118.325 119.070 0.007 0.000 2.622 124 H HA 0.573 5.129 4.556 0.001 0.000 0.269 124 H C 1.562 176.877 175.328 -0.022 0.000 0.977 124 H CA 0.466 56.512 56.048 -0.003 0.000 1.179 124 H CB -0.303 29.460 29.762 0.001 0.000 1.458 124 H HN 0.322 nan 8.280 nan 0.000 0.531 125 A N 1.422 123.982 122.820 -0.433 0.000 2.988 125 A HA 0.487 4.807 4.320 0.001 0.000 0.288 125 A C 1.037 178.432 177.584 -0.315 0.000 1.385 125 A CA 0.036 51.824 52.037 -0.415 0.000 1.001 125 A CB -0.908 17.873 19.000 -0.365 0.000 1.071 125 A HN 0.531 nan 8.150 nan 0.000 0.608 126 G N -0.834 107.815 108.800 -0.252 0.000 2.511 126 G HA2 0.562 4.523 3.960 0.001 0.000 0.316 126 G HA3 0.562 4.523 3.960 0.001 0.000 0.316 126 G C -0.372 174.304 174.900 -0.373 0.000 1.210 126 G CA -0.412 44.521 45.100 -0.279 0.000 0.969 126 G HN 0.482 nan 8.290 nan 0.000 0.492 127 H N -0.634 118.435 119.070 -0.002 0.000 2.754 127 H HA 0.306 4.863 4.556 0.001 0.000 0.352 127 H C -1.619 173.642 175.328 -0.113 0.000 1.213 127 H CA -1.801 54.211 56.048 -0.061 0.000 1.244 127 H CB 1.564 31.271 29.762 -0.090 0.000 1.843 127 H HN 0.136 nan 8.280 nan 0.000 0.587 128 P HA -0.101 nan 4.420 nan 0.000 0.220 128 P C 0.782 177.999 177.300 -0.139 0.000 1.148 128 P CA 1.301 64.365 63.100 -0.061 0.000 0.803 128 P CB 0.446 32.107 31.700 -0.065 0.000 0.782 129 E N -0.623 119.393 120.200 -0.308 0.000 2.072 129 E HA -0.148 4.203 4.350 0.001 0.000 0.190 129 E C 1.685 178.131 176.600 -0.255 0.000 0.982 129 E CA 1.220 57.312 56.400 -0.514 0.000 0.803 129 E CB -0.924 27.843 29.700 -1.554 0.000 0.755 129 E HN 0.333 nan 8.360 nan 0.000 0.453 130 N N 0.683 119.309 118.700 -0.124 0.000 2.120 130 N HA -0.134 4.607 4.740 0.001 0.000 0.188 130 N C 1.478 177.018 175.510 0.049 0.000 1.024 130 N CA 1.265 54.360 53.050 0.074 0.000 0.852 130 N CB -0.036 38.529 38.487 0.131 0.000 1.003 130 N HN 0.216 nan 8.380 nan 0.000 0.424 131 E N 0.140 120.346 120.200 0.010 0.000 2.077 131 E HA -0.179 4.172 4.350 0.001 0.000 0.193 131 E C 1.911 178.520 176.600 0.014 0.000 0.989 131 E CA 0.704 57.113 56.400 0.015 0.000 0.800 131 E CB -0.002 29.699 29.700 0.002 0.000 0.746 131 E HN 0.153 nan 8.360 nan 0.000 0.452 132 R N 1.044 121.538 120.500 -0.009 0.000 2.091 132 R HA -0.113 4.227 4.340 0.001 0.000 0.238 132 R C 2.091 178.408 176.300 0.029 0.000 1.136 132 R CA 1.521 57.618 56.100 -0.005 0.000 0.959 132 R CB -1.000 29.280 30.300 -0.033 0.000 0.856 132 R HN 0.215 nan 8.270 nan 0.000 0.437 133 C N 0.125 119.461 119.300 0.060 0.000 2.422 133 C HA 0.028 4.489 4.460 0.001 0.000 0.279 133 C C 2.398 177.446 174.990 0.097 0.000 1.305 133 C CA 1.060 60.143 59.018 0.109 0.000 1.757 133 C CB -1.379 26.463 27.740 0.171 0.000 1.962 133 C HN 0.645 nan 8.230 nan 0.000 0.499 134 N N 0.868 119.615 118.700 0.079 0.000 2.188 134 N HA -0.126 4.615 4.740 0.001 0.000 0.184 134 N C 1.631 177.169 175.510 0.048 0.000 1.018 134 N CA 1.381 54.473 53.050 0.069 0.000 0.858 134 N CB -0.155 38.368 38.487 0.060 0.000 0.989 134 N HN 0.541 nan 8.380 nan 0.000 0.426 135 E N -0.309 119.911 120.200 0.034 0.000 2.072 135 E HA -0.100 4.251 4.350 0.001 0.000 0.191 135 E C 1.902 178.510 176.600 0.014 0.000 0.985 135 E CA 0.793 57.205 56.400 0.019 0.000 0.801 135 E CB -0.030 29.675 29.700 0.009 0.000 0.750 135 E HN 0.369 nan 8.360 nan 0.000 0.452 136 L N 0.368 121.603 121.223 0.021 0.000 2.027 136 L HA -0.180 4.161 4.340 0.001 0.000 0.206 136 L C 2.570 179.439 176.870 -0.003 0.000 1.074 136 L CA 1.084 55.928 54.840 0.007 0.000 0.745 136 L CB -0.478 41.596 42.059 0.026 0.000 0.898 136 L HN 0.159 nan 8.230 nan 0.000 0.433 137 A N 0.191 123.029 122.820 0.030 0.000 1.883 137 A HA -0.239 4.081 4.320 0.001 0.000 0.217 137 A C 2.372 179.967 177.584 0.019 0.000 1.186 137 A CA 1.803 53.861 52.037 0.035 0.000 0.624 137 A CB -0.558 18.496 19.000 0.090 0.000 0.822 137 A HN 0.323 nan 8.150 nan 0.000 0.444 138 R N -0.672 119.842 120.500 0.023 0.000 2.096 138 R HA -0.046 4.294 4.340 0.001 0.000 0.235 138 R C 2.457 178.758 176.300 0.002 0.000 1.127 138 R CA 1.130 57.240 56.100 0.016 0.000 0.968 138 R CB -0.429 29.882 30.300 0.018 0.000 0.861 138 R HN 0.533 nan 8.270 nan 0.000 0.440 139 A N 1.140 123.956 122.820 -0.007 0.000 1.898 139 A HA -0.082 4.239 4.320 0.001 0.000 0.216 139 A C 2.352 179.918 177.584 -0.030 0.000 1.181 139 A CA 1.596 53.622 52.037 -0.017 0.000 0.620 139 A CB -0.630 18.357 19.000 -0.021 0.000 0.819 139 A HN 0.383 nan 8.150 nan 0.000 0.442 140 A N -0.142 122.651 122.820 -0.045 0.000 1.933 140 A HA 0.188 4.508 4.320 0.001 0.000 0.218 140 A C 2.453 180.014 177.584 -0.038 0.000 1.175 140 A CA 1.926 53.921 52.037 -0.068 0.000 0.628 140 A CB -0.946 17.979 19.000 -0.125 0.000 0.814 140 A HN 1.076 nan 8.150 nan 0.000 0.444 141 A N -1.285 121.528 122.820 -0.011 0.000 2.019 141 A HA -0.054 4.267 4.320 0.001 0.000 0.219 141 A C 1.966 179.550 177.584 -0.000 0.000 1.164 141 A CA 1.690 53.732 52.037 0.008 0.000 0.644 141 A CB -0.370 18.641 19.000 0.018 0.000 0.805 141 A HN 0.415 nan 8.150 nan 0.000 0.449 142 M N -0.807 118.788 119.600 -0.008 0.000 2.561 142 M HA 0.106 4.587 4.480 0.001 0.000 0.238 142 M C 0.631 176.922 176.300 -0.015 0.000 1.131 142 M CA 0.556 55.851 55.300 -0.008 0.000 1.046 142 M CB -0.833 31.762 32.600 -0.007 0.000 1.532 142 M HN 0.600 nan 8.290 nan 0.000 0.497 143 N N 1.443 120.128 118.700 -0.025 0.000 2.673 143 N HA 0.166 4.906 4.740 0.001 0.000 0.265 143 N C -2.794 172.687 175.510 -0.049 0.000 1.709 143 N CA -0.888 52.142 53.050 -0.033 0.000 0.792 143 N CB 1.615 40.080 38.487 -0.036 0.000 1.286 143 N HN -0.064 nan 8.380 nan 0.000 0.506 144 P HA 0.124 nan 4.420 nan 0.000 0.276 144 P C 0.407 177.660 177.300 -0.079 0.000 1.230 144 P CA 0.200 63.262 63.100 -0.063 0.000 0.776 144 P CB 1.659 33.346 31.700 -0.021 0.000 0.888 145 T N -0.127 114.348 114.554 -0.133 0.000 2.958 145 T HA 0.285 4.636 4.350 0.001 0.000 0.256 145 T C 0.652 175.265 174.700 -0.144 0.000 0.983 145 T CA -0.045 61.985 62.100 -0.118 0.000 0.924 145 T CB 0.002 68.801 68.868 -0.114 0.000 1.136 145 T HN 0.197 nan 8.240 nan 0.000 0.506 146 L N 0.890 121.962 121.223 -0.251 0.000 2.303 146 L HA 0.680 5.020 4.340 0.001 0.000 0.266 146 L C -0.401 176.418 176.870 -0.085 0.000 1.011 146 L CA -1.177 53.512 54.840 -0.252 0.000 0.818 146 L CB 2.257 43.992 42.059 -0.539 0.000 1.326 146 L HN 0.148 nan 8.230 nan 0.000 0.435 147 E N 0.438 120.682 120.200 0.073 0.000 2.179 147 E HA 0.103 4.454 4.350 0.001 0.000 0.275 147 E C -1.287 175.535 176.600 0.369 0.000 0.945 147 E CA -0.676 55.842 56.400 0.196 0.000 0.792 147 E CB 1.514 31.284 29.700 0.117 0.000 1.125 147 E HN 0.446 nan 8.360 nan 0.000 0.397 148 D N 3.705 124.328 120.400 0.372 0.000 2.517 148 D HA 0.009 4.649 4.640 0.001 0.000 0.220 148 D C 0.998 177.401 176.300 0.171 0.000 1.158 148 D CA -0.036 54.095 54.000 0.218 0.000 0.992 148 D CB 0.431 41.232 40.800 0.001 0.000 1.058 148 D HN 0.563 nan 8.370 nan 0.000 0.516 149 T N -0.661 113.982 114.554 0.149 0.000 2.849 149 T HA -0.108 4.242 4.350 0.001 0.000 0.270 149 T C 1.893 176.634 174.700 0.069 0.000 1.066 149 T CA 0.925 63.084 62.100 0.098 0.000 1.130 149 T CB -0.193 68.722 68.868 0.078 0.000 0.864 149 T HN 0.284 nan 8.240 nan 0.000 0.481 150 G N -0.326 108.513 108.800 0.064 0.000 2.650 150 G HA2 0.041 4.001 3.960 0.001 0.000 0.214 150 G HA3 0.041 4.001 3.960 0.001 0.000 0.214 150 G C 0.242 175.183 174.900 0.069 0.000 1.136 150 G CA -0.424 44.700 45.100 0.039 0.000 0.789 150 G HN 0.713 nan 8.290 nan 0.000 0.536 151 Y N 2.234 122.517 120.300 -0.028 0.000 2.480 151 Y HA 0.246 4.797 4.550 0.001 0.000 0.341 151 Y C 0.057 175.950 175.900 -0.012 0.000 1.031 151 Y CA -0.961 57.123 58.100 -0.026 0.000 1.295 151 Y CB 0.535 38.977 38.460 -0.030 0.000 1.162 151 Y HN 0.013 nan 8.280 nan 0.000 0.523 152 Q N 6.411 125.901 119.800 -0.515 0.000 2.348 152 Q HA 0.125 4.465 4.340 0.001 0.000 0.251 152 Q C -0.319 175.118 176.000 -0.938 0.000 1.113 152 Q CA -0.214 55.283 55.803 -0.511 0.000 0.902 152 Q CB 0.819 29.403 28.738 -0.256 0.000 1.333 152 Q HN 0.581 nan 8.270 nan 0.000 0.457 153 V N 3.872 123.317 119.914 -0.782 0.000 2.506 153 V HA -0.151 3.970 4.120 0.001 0.000 0.296 153 V C 1.230 177.151 176.094 -0.287 0.000 1.004 153 V CA 0.782 62.732 62.300 -0.584 0.000 1.150 153 V CB -0.319 31.387 31.823 -0.195 0.000 0.911 153 V HN 0.712 nan 8.190 nan 0.000 0.476 154 E N 3.889 123.999 120.200 -0.150 0.000 2.479 154 E HA 0.221 4.571 4.350 0.001 0.000 0.193 154 E C 0.823 177.436 176.600 0.022 0.000 1.049 154 E CA 0.001 56.385 56.400 -0.026 0.000 0.870 154 E CB 0.830 30.563 29.700 0.054 0.000 0.944 154 E HN 0.539 nan 8.360 nan 0.000 0.492 155 V N 0.000 119.939 119.914 0.042 0.000 2.409 155 V HA 0.000 4.120 4.120 0.001 0.000 0.244 155 V CA 0.000 62.330 62.300 0.050 0.000 1.235 155 V CB 0.000 31.836 31.823 0.022 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556