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 1prt_1_K DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 V N 1.625 121.518 119.914 -0.036 0.000 3.007 2 V HA 0.430 4.550 4.120 0.000 0.000 0.311 2 V C -1.420 174.616 176.094 -0.097 0.000 1.120 2 V CA -1.329 60.912 62.300 -0.098 0.000 0.980 2 V CB 2.358 34.090 31.823 -0.152 0.000 1.033 2 V HN 0.524 nan 8.190 nan 0.000 0.429 3 P HA -0.081 nan 4.420 nan 0.000 0.215 3 P C -0.398 176.958 177.300 0.093 0.000 1.153 3 P CA 1.697 64.805 63.100 0.012 0.000 0.853 3 P CB 0.105 31.876 31.700 0.118 0.000 0.788 4 Y N -4.042 116.264 120.300 0.010 0.000 2.655 4 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 4 Y C -0.523 175.378 175.900 0.002 0.000 1.154 4 Y CA -2.016 56.088 58.100 0.006 0.000 1.055 4 Y CB 0.336 38.795 38.460 -0.002 0.000 1.295 4 Y HN -0.421 nan 8.280 nan 0.000 0.465 5 V N 3.903 123.908 119.914 0.151 0.000 2.493 5 V HA 0.029 4.149 4.120 0.000 0.000 0.292 5 V C 0.571 176.693 176.094 0.047 0.000 1.016 5 V CA 0.060 62.401 62.300 0.068 0.000 1.097 5 V CB -0.319 31.557 31.823 0.089 0.000 0.947 5 V HN 0.622 nan 8.190 nan 0.000 0.479 6 L N 5.392 126.587 121.223 -0.046 0.000 2.490 6 L HA 0.603 4.943 4.340 0.000 0.000 0.245 6 L C -0.229 176.551 176.870 -0.150 0.000 1.185 6 L CA -0.588 54.216 54.840 -0.061 0.000 0.813 6 L CB 1.077 43.093 42.059 -0.071 0.000 1.233 6 L HN 0.323 nan 8.230 nan 0.000 0.489 7 V N 1.154 120.961 119.914 -0.178 0.000 2.707 7 V HA 0.189 4.309 4.120 0.000 0.000 0.271 7 V C -0.446 175.544 176.094 -0.173 0.000 1.013 7 V CA -0.953 61.149 62.300 -0.329 0.000 0.908 7 V CB 1.334 32.866 31.823 -0.485 0.000 1.051 7 V HN 0.588 nan 8.190 nan 0.000 0.476 8 K N 1.654 121.987 120.400 -0.112 0.000 2.102 8 K HA 0.786 5.106 4.320 0.000 0.000 0.244 8 K C 0.012 176.586 176.600 -0.043 0.000 1.021 8 K CA -0.336 55.917 56.287 -0.056 0.000 0.913 8 K CB 1.668 34.149 32.500 -0.032 0.000 1.062 8 K HN 0.568 nan 8.250 nan 0.000 0.485 9 T N 0.952 115.493 114.554 -0.021 0.000 2.868 9 T HA 0.215 4.565 4.350 0.000 0.000 0.306 9 T C -0.248 174.453 174.700 0.001 0.000 1.224 9 T CA -0.668 61.428 62.100 -0.008 0.000 1.012 9 T CB 0.822 69.683 68.868 -0.011 0.000 1.221 9 T HN 0.608 nan 8.240 nan 0.000 0.499 10 N N 1.125 119.829 118.700 0.006 0.000 2.708 10 N HA -0.131 4.609 4.740 0.000 0.000 0.249 10 N C -0.513 175.004 175.510 0.013 0.000 1.097 10 N CA 0.659 53.715 53.050 0.009 0.000 0.710 10 N CB -0.559 37.934 38.487 0.010 0.000 1.032 10 N HN 0.428 nan 8.380 nan 0.000 0.551 11 M N 0.630 120.235 119.600 0.008 0.000 2.216 11 M HA 0.327 4.807 4.480 0.000 0.000 0.356 11 M C 0.727 177.040 176.300 0.022 0.000 1.205 11 M CA -0.656 54.652 55.300 0.014 0.000 1.122 11 M CB 1.025 33.620 32.600 -0.008 0.000 1.571 11 M HN 0.009 nan 8.290 nan 0.000 0.464 12 V N 1.553 121.495 119.914 0.046 0.000 2.581 12 V HA 0.709 4.829 4.120 0.000 0.000 0.303 12 V C -0.099 176.065 176.094 0.117 0.000 1.041 12 V CA -1.048 61.288 62.300 0.061 0.000 0.907 12 V CB 1.538 33.388 31.823 0.046 0.000 0.994 12 V HN 0.534 nan 8.190 nan 0.000 0.442 13 V N 3.506 123.522 119.914 0.169 0.000 2.530 13 V HA 0.266 4.386 4.120 0.000 0.000 0.282 13 V C 1.196 177.493 176.094 0.338 0.000 1.048 13 V CA 0.694 63.177 62.300 0.305 0.000 0.997 13 V CB 0.869 32.923 31.823 0.386 0.000 0.987 13 V HN 1.142 nan 8.190 nan 0.000 0.477 14 T N 2.199 116.941 114.554 0.314 0.000 2.969 14 T HA 0.212 4.562 4.350 0.000 0.000 0.250 14 T C 0.490 175.429 174.700 0.399 0.000 1.021 14 T CA 0.482 62.752 62.100 0.283 0.000 1.003 14 T CB 0.235 69.196 68.868 0.156 0.000 1.040 14 T HN 0.612 nan 8.240 nan 0.000 0.492 15 S N -0.029 115.820 115.700 0.250 0.000 2.537 15 S HA 0.680 5.150 4.470 0.000 0.000 0.271 15 S C -1.541 172.911 174.600 -0.247 0.000 1.148 15 S CA -0.641 57.599 58.200 0.067 0.000 0.868 15 S CB 1.701 64.929 63.200 0.047 0.000 1.115 15 S HN 0.138 nan 8.310 nan 0.000 0.461 16 V N 0.635 120.277 119.914 -0.453 0.000 3.040 16 V HA 1.088 5.208 4.120 0.000 0.000 0.312 16 V C -0.262 175.595 176.094 -0.395 0.000 1.115 16 V CA -0.829 61.167 62.300 -0.507 0.000 0.998 16 V CB 1.381 32.817 31.823 -0.644 0.000 1.042 16 V HN 1.231 nan 8.190 nan 0.000 0.433 17 A N 2.873 125.439 122.820 -0.423 0.000 2.605 17 A HA 0.862 5.182 4.320 0.000 0.000 0.294 17 A C -1.333 176.074 177.584 -0.296 0.000 1.062 17 A CA -0.641 51.217 52.037 -0.299 0.000 0.682 17 A CB 2.008 20.880 19.000 -0.214 0.000 1.278 17 A HN 0.684 nan 8.150 nan 0.000 0.410 18 M N 1.952 121.448 119.600 -0.174 0.000 2.383 18 M HA 0.530 5.010 4.480 0.000 0.000 0.325 18 M C -0.395 175.863 176.300 -0.071 0.000 1.092 18 M CA -0.312 54.898 55.300 -0.149 0.000 0.961 18 M CB 1.520 34.051 32.600 -0.115 0.000 1.672 18 M HN 0.862 nan 8.290 nan 0.000 0.438 19 K N 2.458 122.821 120.400 -0.062 0.000 2.551 19 K HA 0.716 5.036 4.320 0.000 0.000 0.269 19 K C -3.261 173.348 176.600 0.015 0.000 0.949 19 K CA -1.485 54.804 56.287 0.003 0.000 0.849 19 K CB 2.591 35.129 32.500 0.064 0.000 1.411 19 K HN 0.243 nan 8.250 nan 0.000 0.432 20 P HA -0.056 nan 4.420 nan 0.000 0.271 20 P C -1.044 176.335 177.300 0.130 0.000 1.216 20 P CA -0.187 62.948 63.100 0.059 0.000 0.776 20 P CB 0.228 31.948 31.700 0.032 0.000 0.881 21 Y N 4.057 124.346 120.300 -0.018 0.000 2.624 21 Y HA -0.026 4.524 4.550 0.000 0.000 0.354 21 Y C 1.940 177.838 175.900 -0.003 0.000 1.051 21 Y CA -0.764 57.330 58.100 -0.011 0.000 1.377 21 Y CB -0.280 38.174 38.460 -0.009 0.000 1.168 21 Y HN 0.536 nan 8.280 nan 0.000 0.525 22 E N 2.169 122.278 120.200 -0.152 0.000 2.277 22 E HA -0.292 4.058 4.350 0.000 0.000 0.216 22 E C 0.679 177.055 176.600 -0.373 0.000 1.068 22 E CA 2.128 58.389 56.400 -0.233 0.000 0.866 22 E CB -0.653 28.956 29.700 -0.152 0.000 0.749 22 E HN 0.464 nan 8.360 nan 0.000 0.465 23 V N 1.030 120.476 119.914 -0.779 0.000 3.114 23 V HA -0.023 4.097 4.120 0.000 0.000 0.202 23 V C 0.985 176.872 176.094 -0.345 0.000 1.211 23 V CA 0.925 62.892 62.300 -0.554 0.000 1.339 23 V CB -0.403 31.040 31.823 -0.633 0.000 1.128 23 V HN 0.180 nan 8.190 nan 0.000 0.502 24 T N 3.439 117.828 114.554 -0.275 0.000 2.761 24 T HA 0.120 4.470 4.350 0.000 0.000 0.287 24 T C -1.630 173.121 174.700 0.086 0.000 0.931 24 T CA -0.562 61.549 62.100 0.018 0.000 1.164 24 T CB 0.814 69.788 68.868 0.176 0.000 0.876 24 T HN 0.448 nan 8.240 nan 0.000 0.534 25 P HA -0.038 nan 4.420 nan 0.000 0.237 25 P C 1.299 178.633 177.300 0.056 0.000 1.178 25 P CA 0.587 63.711 63.100 0.041 0.000 0.766 25 P CB -0.156 31.551 31.700 0.011 0.000 0.876 26 T N -3.738 110.856 114.554 0.068 0.000 3.100 26 T HA 0.169 4.519 4.350 0.000 0.000 0.253 26 T C 0.985 175.723 174.700 0.064 0.000 1.118 26 T CA 0.003 62.136 62.100 0.055 0.000 1.058 26 T CB 0.039 68.936 68.868 0.048 0.000 0.953 26 T HN 0.113 nan 8.240 nan 0.000 0.515 27 R N 0.409 120.974 120.500 0.108 0.000 2.912 27 R HA 0.814 5.154 4.340 0.000 0.000 0.262 27 R C -0.447 175.928 176.300 0.125 0.000 1.057 27 R CA -1.008 55.145 56.100 0.089 0.000 0.981 27 R CB 2.037 32.381 30.300 0.073 0.000 1.201 27 R HN 0.371 nan 8.270 nan 0.000 0.484 28 M N -0.486 119.133 119.600 0.031 0.000 3.223 28 M HA 0.592 5.072 4.480 0.000 0.000 0.282 28 M C -1.740 174.500 176.300 -0.100 0.000 1.346 28 M CA -1.003 54.318 55.300 0.034 0.000 0.789 28 M CB 1.788 34.385 32.600 -0.005 0.000 1.724 28 M HN 0.369 nan 8.290 nan 0.000 0.447 29 L N 1.282 122.436 121.223 -0.116 0.000 2.381 29 L HA 0.758 5.098 4.340 0.000 0.000 0.268 29 L C -1.253 175.399 176.870 -0.364 0.000 0.997 29 L CA -1.216 53.477 54.840 -0.244 0.000 0.818 29 L CB 2.406 44.375 42.059 -0.151 0.000 1.310 29 L HN 0.507 nan 8.230 nan 0.000 0.416 30 V N 1.304 120.832 119.914 -0.644 0.000 2.384 30 V HA 0.460 4.580 4.120 0.000 0.000 0.287 30 V C -0.291 175.298 176.094 -0.842 0.000 1.020 30 V CA -0.403 61.407 62.300 -0.816 0.000 0.850 30 V CB 1.334 32.361 31.823 -1.326 0.000 0.987 30 V HN 0.831 nan 8.190 nan 0.000 0.436 31 c N 3.110 121.250 118.600 -0.766 0.000 2.848 31 c HA 1.064 5.634 4.570 0.000 0.000 0.317 31 c C 0.725 174.113 174.090 -1.170 0.000 1.260 31 c CA -0.453 55.273 56.329 -1.005 0.000 1.656 31 c CB 1.594 43.305 42.510 -1.332 0.000 2.174 31 c HN 1.131 nan 8.230 nan 0.000 0.479 32 G N 0.040 107.893 108.800 -1.579 0.000 2.550 32 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 32 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 32 G C -2.312 171.919 174.900 -1.116 0.000 1.402 32 G CA -0.370 43.962 45.100 -1.280 0.000 0.784 32 G HN 0.429 nan 8.290 nan 0.000 0.482 33 I N 1.458 121.793 120.570 -0.393 0.000 2.390 33 I HA 0.619 4.789 4.170 0.000 0.000 0.283 33 I C 0.707 176.941 176.117 0.194 0.000 1.016 33 I CA -0.846 60.384 61.300 -0.117 0.000 1.151 33 I CB 1.167 39.049 38.000 -0.196 0.000 1.293 33 I HN 0.730 nan 8.210 nan 0.000 0.458 34 A N 5.031 128.093 122.820 0.404 0.000 2.316 34 A HA 0.930 5.250 4.320 0.000 0.000 0.284 34 A C -0.213 177.452 177.584 0.136 0.000 1.115 34 A CA -0.284 51.924 52.037 0.285 0.000 0.812 34 A CB 0.726 19.825 19.000 0.165 0.000 1.064 34 A HN 0.810 nan 8.150 nan 0.000 0.489 35 A N 1.722 124.604 122.820 0.105 0.000 2.398 35 A HA 0.622 4.942 4.320 0.000 0.000 0.301 35 A C -0.347 177.275 177.584 0.064 0.000 1.041 35 A CA -0.698 51.390 52.037 0.086 0.000 0.711 35 A CB 0.855 19.908 19.000 0.088 0.000 1.240 35 A HN 0.882 nan 8.150 nan 0.000 0.420 36 K N 3.167 123.601 120.400 0.057 0.000 2.349 36 K HA 0.387 4.707 4.320 0.000 0.000 0.288 36 K C -0.458 176.165 176.600 0.037 0.000 1.058 36 K CA -0.266 56.045 56.287 0.040 0.000 0.953 36 K CB 0.108 32.629 32.500 0.034 0.000 0.997 36 K HN 0.707 nan 8.250 nan 0.000 0.477 37 L N 4.430 125.671 121.223 0.030 0.000 2.578 37 L HA -0.102 4.238 4.340 0.000 0.000 0.279 37 L C 1.479 178.363 176.870 0.023 0.000 1.227 37 L CA 1.386 56.241 54.840 0.025 0.000 0.900 37 L CB 0.114 42.184 42.059 0.018 0.000 1.144 37 L HN 1.194 nan 8.230 nan 0.000 0.496 38 G N 2.201 111.014 108.800 0.022 0.000 2.302 38 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 38 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 38 G C 0.628 175.541 174.900 0.022 0.000 0.995 38 G CA 0.306 45.417 45.100 0.020 0.000 0.622 38 G HN 1.036 nan 8.290 nan 0.000 0.538 39 A N 0.446 123.282 122.820 0.027 0.000 2.504 39 A HA 0.615 4.935 4.320 0.000 0.000 0.242 39 A C 1.226 178.827 177.584 0.029 0.000 1.100 39 A CA 1.194 53.248 52.037 0.028 0.000 0.786 39 A CB -0.084 18.937 19.000 0.035 0.000 1.050 39 A HN 2.187 nan 8.150 nan 0.000 0.512 40 A N -0.067 122.769 122.820 0.027 0.000 2.450 40 A HA 0.499 4.819 4.320 0.000 0.000 0.255 40 A C 1.545 179.148 177.584 0.030 0.000 1.096 40 A CA 0.349 52.400 52.037 0.024 0.000 0.778 40 A CB -0.379 18.633 19.000 0.020 0.000 1.031 40 A HN 2.155 nan 8.150 nan 0.000 0.494 41 A N 2.294 125.131 122.820 0.028 0.000 2.054 41 A HA -0.193 4.127 4.320 0.000 0.000 0.223 41 A C 2.234 179.836 177.584 0.029 0.000 1.169 41 A CA 2.714 54.770 52.037 0.032 0.000 0.655 41 A CB -0.738 18.276 19.000 0.023 0.000 0.812 41 A HN 1.539 nan 8.150 nan 0.000 0.462 42 S N -0.465 115.248 115.700 0.022 0.000 2.470 42 S HA 0.102 4.572 4.470 0.000 0.000 0.222 42 S C 1.002 175.616 174.600 0.023 0.000 1.024 42 S CA 0.323 58.532 58.200 0.016 0.000 0.931 42 S CB -0.633 62.572 63.200 0.008 0.000 0.791 42 S HN 0.571 nan 8.310 nan 0.000 0.513 43 S N 4.135 119.853 115.700 0.031 0.000 2.550 43 S HA 0.094 4.564 4.470 0.000 0.000 0.285 43 S C -1.304 173.325 174.600 0.048 0.000 1.326 43 S CA -0.518 57.703 58.200 0.035 0.000 1.037 43 S CB -0.281 62.940 63.200 0.034 0.000 0.838 43 S HN 0.336 nan 8.310 nan 0.000 0.519 44 P HA -0.077 nan 4.420 nan 0.000 0.220 44 P C 0.055 177.401 177.300 0.076 0.000 1.148 44 P CA 1.075 64.209 63.100 0.056 0.000 0.803 44 P CB -0.007 31.718 31.700 0.040 0.000 0.782 45 D N -0.483 119.956 120.400 0.064 0.000 2.370 45 D HA 0.250 4.890 4.640 0.000 0.000 0.230 45 D C 1.165 177.513 176.300 0.080 0.000 1.143 45 D CA 0.066 54.106 54.000 0.066 0.000 0.834 45 D CB -0.183 40.643 40.800 0.042 0.000 0.944 45 D HN 0.144 nan 8.370 nan 0.000 0.504 46 A N 0.036 122.918 122.820 0.104 0.000 2.503 46 A HA 0.078 4.398 4.320 0.000 0.000 0.263 46 A C 0.275 177.982 177.584 0.204 0.000 1.258 46 A CA -0.072 52.036 52.037 0.118 0.000 0.936 46 A CB 0.131 19.186 19.000 0.092 0.000 1.070 46 A HN 0.239 nan 8.150 nan 0.000 0.522 47 H N -0.201 118.912 119.070 0.072 0.000 3.361 47 H HA 0.225 4.781 4.556 0.000 0.000 0.386 47 H C -2.360 173.030 175.328 0.104 0.000 1.599 47 H CA -0.022 56.078 56.048 0.087 0.000 1.641 47 H CB 0.581 30.384 29.762 0.067 0.000 2.241 47 H HN -0.031 nan 8.280 nan 0.000 0.639 48 V N 5.808 125.767 119.914 0.075 0.000 2.293 48 V HA 0.284 4.404 4.120 0.000 0.000 0.275 48 V C -2.262 173.938 176.094 0.176 0.000 1.021 48 V CA -1.640 60.742 62.300 0.137 0.000 0.815 48 V CB 0.957 32.866 31.823 0.143 0.000 1.025 48 V HN 0.490 nan 8.190 nan 0.000 0.448 49 P HA 0.331 nan 4.420 nan 0.000 0.268 49 P C -0.779 176.655 177.300 0.223 0.000 1.204 49 P CA 0.224 63.405 63.100 0.134 0.000 0.768 49 P CB 0.266 32.079 31.700 0.188 0.000 0.842 50 F N 1.178 121.139 119.950 0.019 0.000 2.645 50 F HA 0.812 5.339 4.527 -0.000 0.000 0.310 50 F C -1.470 174.300 175.800 -0.049 0.000 1.102 50 F CA -0.914 57.097 58.000 0.017 0.000 0.952 50 F CB 0.692 39.716 39.000 0.040 0.000 1.326 50 F HN 0.227 nan 8.300 nan 0.000 0.456 51 c N 1.247 119.977 118.600 0.217 0.000 3.318 51 c HA 0.892 5.462 4.570 0.000 0.000 0.322 51 c C -1.393 172.845 174.090 0.246 0.000 1.398 51 c CA -1.082 55.260 56.329 0.020 0.000 1.339 51 c CB 1.749 44.217 42.510 -0.069 0.000 1.668 51 c HN 0.971 nan 8.230 nan 0.000 0.462 52 F N -0.682 119.255 119.950 -0.023 0.000 2.650 52 F HA 0.700 5.227 4.527 -0.000 0.000 0.310 52 F C -0.127 175.604 175.800 -0.115 0.000 1.112 52 F CA -0.649 57.323 58.000 -0.046 0.000 0.986 52 F CB 0.430 39.427 39.000 -0.005 0.000 1.285 52 F HN 0.768 nan 8.300 nan 0.000 0.440 53 G N 1.711 110.517 108.800 0.008 0.000 2.415 53 G HA2 0.477 4.437 3.960 0.000 0.000 0.269 53 G HA3 0.477 4.437 3.960 0.000 0.000 0.269 53 G C -1.539 173.353 174.900 -0.015 0.000 1.209 53 G CA -0.904 44.104 45.100 -0.153 0.000 0.835 53 G HN 0.965 nan 8.290 nan 0.000 0.534 54 K N 1.662 122.019 120.400 -0.072 0.000 2.394 54 K HA 0.286 4.606 4.320 0.000 0.000 0.260 54 K C -1.005 175.587 176.600 -0.013 0.000 0.967 54 K CA -0.769 55.513 56.287 -0.008 0.000 0.855 54 K CB 1.399 33.878 32.500 -0.035 0.000 1.101 54 K HN 0.411 nan 8.250 nan 0.000 0.433 55 D N 4.437 124.841 120.400 0.006 0.000 2.383 55 D HA 0.024 4.664 4.640 0.000 0.000 0.252 55 D C 0.587 176.894 176.300 0.012 0.000 1.166 55 D CA -0.021 53.985 54.000 0.010 0.000 0.879 55 D CB 0.852 41.660 40.800 0.013 0.000 1.164 55 D HN 0.634 nan 8.370 nan 0.000 0.462 56 L N 3.160 124.393 121.223 0.016 0.000 2.591 56 L HA 0.111 4.451 4.340 0.000 0.000 0.228 56 L C 1.922 178.800 176.870 0.013 0.000 1.133 56 L CA 0.275 55.123 54.840 0.013 0.000 0.880 56 L CB -0.048 42.021 42.059 0.016 0.000 1.033 56 L HN 0.349 nan 8.230 nan 0.000 0.450 57 K N 0.128 120.537 120.400 0.015 0.000 2.356 57 K HA 0.068 4.388 4.320 0.000 0.000 0.195 57 K C 0.875 177.481 176.600 0.010 0.000 1.037 57 K CA 0.027 56.322 56.287 0.012 0.000 1.014 57 K CB 0.408 32.916 32.500 0.014 0.000 0.815 57 K HN 0.073 nan 8.250 nan 0.000 0.507 58 R N 2.629 123.135 120.500 0.010 0.000 2.229 58 R HA 0.168 4.508 4.340 0.000 0.000 0.332 58 R C -2.494 173.811 176.300 0.008 0.000 0.989 58 R CA -1.781 54.324 56.100 0.009 0.000 0.842 58 R CB 0.780 31.086 30.300 0.009 0.000 1.119 58 R HN -0.093 nan 8.270 nan 0.000 0.456 59 P HA 0.287 nan 4.420 nan 0.000 0.275 59 P C -0.069 177.236 177.300 0.007 0.000 1.228 59 P CA 0.239 63.343 63.100 0.006 0.000 0.786 59 P CB 1.386 33.089 31.700 0.005 0.000 0.927 60 G N 1.157 109.962 108.800 0.008 0.000 2.396 60 G HA2 0.023 3.983 3.960 0.000 0.000 0.254 60 G HA3 0.023 3.983 3.960 0.000 0.000 0.254 60 G C -1.249 173.660 174.900 0.014 0.000 1.248 60 G CA -0.623 44.482 45.100 0.009 0.000 1.033 60 G HN 0.619 nan 8.290 nan 0.000 0.502 61 S N 0.066 115.776 115.700 0.017 0.000 2.561 61 S HA 0.726 5.196 4.470 0.000 0.000 0.303 61 S C 0.431 175.046 174.600 0.026 0.000 1.110 61 S CA 0.211 58.427 58.200 0.027 0.000 1.034 61 S CB 1.444 64.660 63.200 0.027 0.000 1.010 61 S HN 1.786 nan 8.310 nan 0.000 0.482 62 S N 3.458 119.182 115.700 0.041 0.000 2.576 62 S HA 0.204 4.674 4.470 0.000 0.000 0.272 62 S C -2.018 172.582 174.600 -0.000 0.000 1.352 62 S CA -0.668 57.546 58.200 0.023 0.000 1.021 62 S CB 0.005 63.234 63.200 0.049 0.000 0.887 62 S HN 0.355 nan 8.310 nan 0.000 0.542 63 P HA -0.134 nan 4.420 nan 0.000 0.215 63 P C 1.698 178.949 177.300 -0.080 0.000 1.153 63 P CA 1.490 64.558 63.100 -0.052 0.000 0.853 63 P CB -0.046 31.613 31.700 -0.068 0.000 0.788 64 M N -1.052 118.461 119.600 -0.146 0.000 2.117 64 M HA -0.199 4.281 4.480 0.000 0.000 0.262 64 M C 2.186 178.412 176.300 -0.124 0.000 1.065 64 M CA 1.748 56.878 55.300 -0.282 0.000 1.114 64 M CB -1.206 31.006 32.600 -0.647 0.000 1.361 64 M HN 0.057 nan 8.290 nan 0.000 0.408 65 E N 0.197 120.428 120.200 0.052 0.000 2.110 65 E HA -0.150 4.200 4.350 0.000 0.000 0.193 65 E C 1.972 178.635 176.600 0.106 0.000 0.988 65 E CA 1.135 57.658 56.400 0.205 0.000 0.804 65 E CB 0.220 30.033 29.700 0.188 0.000 0.745 65 E HN 0.283 nan 8.360 nan 0.000 0.458 66 V N 0.861 120.803 119.914 0.048 0.000 2.323 66 V HA -0.259 3.861 4.120 0.000 0.000 0.244 66 V C 2.378 178.493 176.094 0.035 0.000 1.041 66 V CA 1.841 64.162 62.300 0.035 0.000 1.025 66 V CB -0.442 31.390 31.823 0.015 0.000 0.656 66 V HN 0.377 nan 8.190 nan 0.000 0.451 67 M N -0.236 119.369 119.600 0.008 0.000 2.082 67 M HA -0.229 4.251 4.480 0.000 0.000 0.258 67 M C 2.095 178.421 176.300 0.043 0.000 1.069 67 M CA 2.089 57.389 55.300 0.002 0.000 1.102 67 M CB -0.334 32.236 32.600 -0.049 0.000 1.336 67 M HN 0.319 nan 8.290 nan 0.000 0.404 68 L N 0.291 121.553 121.223 0.066 0.000 2.043 68 L HA -0.219 4.121 4.340 0.000 0.000 0.212 68 L C 2.442 179.409 176.870 0.160 0.000 1.075 68 L CA 1.942 56.866 54.840 0.140 0.000 0.752 68 L CB -0.686 41.522 42.059 0.247 0.000 0.891 68 L HN 0.305 nan 8.230 nan 0.000 0.432 69 R N -0.560 120.016 120.500 0.127 0.000 2.062 69 R HA -0.014 4.326 4.340 0.000 0.000 0.231 69 R C 2.212 178.611 176.300 0.165 0.000 1.136 69 R CA 1.576 57.761 56.100 0.141 0.000 0.948 69 R CB -0.888 29.468 30.300 0.093 0.000 0.845 69 R HN 0.473 nan 8.270 nan 0.000 0.430 70 A N 0.190 123.074 122.820 0.105 0.000 1.841 70 A HA -0.185 4.135 4.320 0.000 0.000 0.216 70 A C 2.261 179.899 177.584 0.090 0.000 1.199 70 A CA 2.408 54.493 52.037 0.080 0.000 0.621 70 A CB -1.377 17.650 19.000 0.045 0.000 0.835 70 A HN 0.311 nan 8.150 nan 0.000 0.445 71 V N -2.941 117.028 119.914 0.092 0.000 2.453 71 V HA -0.261 3.859 4.120 0.000 0.000 0.252 71 V C 2.248 178.423 176.094 0.134 0.000 1.068 71 V CA 2.414 64.766 62.300 0.088 0.000 1.070 71 V CB -1.230 30.638 31.823 0.075 0.000 0.664 71 V HN 0.475 nan 8.190 nan 0.000 0.461 72 F N 0.625 120.600 119.950 0.041 0.000 2.098 72 F HA 0.009 4.536 4.527 -0.000 0.000 0.294 72 F C 2.414 178.233 175.800 0.031 0.000 1.107 72 F CA 2.019 60.047 58.000 0.046 0.000 1.234 72 F CB -0.218 38.815 39.000 0.055 0.000 1.002 72 F HN 0.001 nan 8.300 nan 0.000 0.472 73 M N 0.007 119.623 119.600 0.027 0.000 2.149 73 M HA -0.208 4.272 4.480 0.000 0.000 0.261 73 M C 1.777 177.999 176.300 -0.131 0.000 1.064 73 M CA 1.531 56.773 55.300 -0.096 0.000 1.102 73 M CB -1.187 31.436 32.600 0.038 0.000 1.369 73 M HN 0.303 nan 8.290 nan 0.000 0.408 74 Q N -0.443 119.318 119.800 -0.064 0.000 2.384 74 Q HA 0.070 4.410 4.340 0.000 0.000 0.207 74 Q C 0.018 175.982 176.000 -0.060 0.000 0.904 74 Q CA 0.091 55.862 55.803 -0.053 0.000 0.933 74 Q CB 0.484 29.212 28.738 -0.016 0.000 1.077 74 Q HN 0.444 nan 8.270 nan 0.000 0.522 75 Q N 1.101 120.859 119.800 -0.070 0.000 2.457 75 Q HA -0.161 4.179 4.340 0.000 0.000 0.333 75 Q C -0.757 175.235 176.000 -0.012 0.000 1.448 75 Q CA 0.632 56.407 55.803 -0.046 0.000 0.891 75 Q CB -1.045 27.651 28.738 -0.070 0.000 1.142 75 Q HN 0.272 nan 8.270 nan 0.000 0.375 76 R N 0.760 121.264 120.500 0.006 0.000 2.254 76 R HA 0.393 4.733 4.340 0.000 0.000 0.318 76 R C -2.209 174.097 176.300 0.011 0.000 1.031 76 R CA -2.038 54.066 56.100 0.007 0.000 0.905 76 R CB 0.543 30.848 30.300 0.008 0.000 1.050 76 R HN 0.017 nan 8.270 nan 0.000 0.456 77 P HA 0.066 nan 4.420 nan 0.000 0.264 77 P C -0.393 176.910 177.300 0.006 0.000 1.193 77 P CA 0.470 63.575 63.100 0.008 0.000 0.763 77 P CB 0.559 32.263 31.700 0.007 0.000 0.810 78 L N 3.343 124.568 121.223 0.003 0.000 2.235 78 L HA 0.652 4.992 4.340 0.000 0.000 0.260 78 L C 0.439 177.314 176.870 0.010 0.000 1.025 78 L CA -1.160 53.679 54.840 -0.001 0.000 0.836 78 L CB 1.585 43.630 42.059 -0.024 0.000 1.395 78 L HN 0.126 nan 8.230 nan 0.000 0.443 79 R N 0.943 121.463 120.500 0.033 0.000 2.451 79 R HA 0.660 5.000 4.340 0.000 0.000 0.307 79 R C -1.370 175.010 176.300 0.133 0.000 0.965 79 R CA -0.352 55.797 56.100 0.081 0.000 0.865 79 R CB 1.949 32.337 30.300 0.146 0.000 1.174 79 R HN 0.529 nan 8.270 nan 0.000 0.455 80 M N 3.193 122.847 119.600 0.091 0.000 2.383 80 M HA 0.453 4.933 4.480 0.000 0.000 0.325 80 M C -1.047 175.385 176.300 0.220 0.000 1.092 80 M CA -0.709 54.657 55.300 0.109 0.000 0.961 80 M CB 1.734 34.276 32.600 -0.097 0.000 1.672 80 M HN 0.274 nan 8.290 nan 0.000 0.438 81 F N 3.811 123.702 119.950 -0.098 0.000 2.313 81 F HA 0.499 5.026 4.527 0.000 0.000 0.369 81 F C -0.263 175.502 175.800 -0.059 0.000 1.109 81 F CA -0.641 57.323 58.000 -0.060 0.000 1.132 81 F CB 0.135 39.105 39.000 -0.050 0.000 1.291 81 F HN 0.386 nan 8.300 nan 0.000 0.496 82 L N 1.882 123.143 121.223 0.064 0.000 2.387 82 L HA 0.846 5.186 4.340 0.000 0.000 0.266 82 L C 0.915 177.807 176.870 0.037 0.000 1.059 82 L CA -0.611 54.255 54.840 0.043 0.000 0.801 82 L CB 1.007 43.078 42.059 0.019 0.000 1.223 82 L HN 0.751 nan 8.230 nan 0.000 0.456 83 G N 1.173 109.998 108.800 0.042 0.000 2.804 83 G HA2 -0.199 3.761 3.960 0.000 0.000 0.230 83 G HA3 -0.199 3.761 3.960 0.000 0.000 0.230 83 G C -2.446 172.479 174.900 0.041 0.000 1.386 83 G CA -0.341 44.773 45.100 0.023 0.000 0.875 83 G HN 0.512 nan 8.290 nan 0.000 0.557 84 P HA 0.055 nan 4.420 nan 0.000 0.213 84 P C 0.949 178.259 177.300 0.018 0.000 1.170 84 P CA 1.141 64.246 63.100 0.008 0.000 0.889 84 P CB -0.066 31.649 31.700 0.025 0.000 0.782 85 K N 0.459 120.880 120.400 0.036 0.000 2.620 85 K HA -0.084 4.236 4.320 0.000 0.000 0.278 85 K C 0.368 177.000 176.600 0.055 0.000 0.967 85 K CA 1.291 57.606 56.287 0.047 0.000 1.017 85 K CB -0.438 32.096 32.500 0.056 0.000 0.853 85 K HN 0.227 nan 8.250 nan 0.000 0.504 86 Q N 1.666 121.502 119.800 0.061 0.000 2.292 86 Q HA 0.314 4.654 4.340 0.000 0.000 0.270 86 Q C -0.952 175.102 176.000 0.089 0.000 1.024 86 Q CA -0.862 54.983 55.803 0.071 0.000 0.768 86 Q CB 1.434 30.206 28.738 0.056 0.000 1.250 86 Q HN 0.169 nan 8.270 nan 0.000 0.447 87 L N 0.849 122.135 121.223 0.105 0.000 2.440 87 L HA 0.585 4.925 4.340 0.000 0.000 0.262 87 L C 0.462 177.409 176.870 0.129 0.000 1.072 87 L CA -0.280 54.639 54.840 0.132 0.000 0.798 87 L CB 1.331 43.464 42.059 0.124 0.000 1.307 87 L HN 0.525 nan 8.230 nan 0.000 0.475 88 T N 1.497 116.136 114.554 0.142 0.000 2.786 88 T HA 0.483 4.833 4.350 0.000 0.000 0.283 88 T C -1.059 173.745 174.700 0.172 0.000 0.992 88 T CA -0.114 62.057 62.100 0.120 0.000 0.954 88 T CB 0.646 69.556 68.868 0.070 0.000 0.934 88 T HN 0.277 nan 8.240 nan 0.000 0.440 89 F N 2.844 122.791 119.950 -0.005 0.000 2.539 89 F HA 0.478 5.005 4.527 0.000 0.000 0.318 89 F C 0.524 176.308 175.800 -0.027 0.000 1.135 89 F CA -1.442 56.538 58.000 -0.034 0.000 0.915 89 F CB 1.242 40.194 39.000 -0.079 0.000 1.176 89 F HN 0.784 nan 8.300 nan 0.000 0.440 90 E N 4.701 124.359 120.200 -0.903 0.000 2.320 90 E HA -0.216 4.134 4.350 0.000 0.000 0.234 90 E C 1.009 177.387 176.600 -0.370 0.000 1.183 90 E CA 1.012 56.920 56.400 -0.820 0.000 0.713 90 E CB -1.111 27.806 29.700 -1.306 0.000 1.226 90 E HN 1.474 nan 8.360 nan 0.000 0.382 91 G N -0.227 108.446 108.800 -0.211 0.000 3.444 91 G HA2 -0.421 3.539 3.960 0.000 0.000 0.222 91 G HA3 -0.421 3.539 3.960 0.000 0.000 0.222 91 G C 0.433 175.292 174.900 -0.068 0.000 1.358 91 G CA 0.653 45.685 45.100 -0.113 0.000 0.880 91 G HN 0.362 nan 8.290 nan 0.000 0.555 92 K N 2.674 123.032 120.400 -0.070 0.000 2.230 92 K HA 0.392 4.712 4.320 0.000 0.000 0.253 92 K C -1.861 174.752 176.600 0.021 0.000 1.008 92 K CA -0.697 55.582 56.287 -0.014 0.000 0.910 92 K CB 0.733 33.238 32.500 0.009 0.000 0.994 92 K HN 0.332 nan 8.250 nan 0.000 0.495 93 P HA 0.252 nan 4.420 nan 0.000 0.282 93 P C -1.505 175.857 177.300 0.103 0.000 1.287 93 P CA -0.470 62.671 63.100 0.069 0.000 0.792 93 P CB 1.126 32.858 31.700 0.053 0.000 1.163 94 A N 0.118 123.008 122.820 0.116 0.000 2.594 94 A HA 0.594 4.914 4.320 0.000 0.000 0.295 94 A C -0.935 176.723 177.584 0.124 0.000 1.071 94 A CA -0.764 51.356 52.037 0.138 0.000 0.685 94 A CB 0.665 19.767 19.000 0.169 0.000 1.285 94 A HN 0.405 nan 8.150 nan 0.000 0.405 95 L N 1.510 122.816 121.223 0.139 0.000 2.349 95 L HA 0.360 4.700 4.340 0.000 0.000 0.275 95 L C 0.880 177.844 176.870 0.156 0.000 1.115 95 L CA -0.269 54.643 54.840 0.120 0.000 0.820 95 L CB 1.034 43.154 42.059 0.101 0.000 1.135 95 L HN 0.882 nan 8.230 nan 0.000 0.445 96 E N 2.728 123.000 120.200 0.122 0.000 2.383 96 E HA 0.205 4.555 4.350 0.000 0.000 0.264 96 E C -1.081 175.603 176.600 0.140 0.000 1.050 96 E CA -0.451 56.031 56.400 0.136 0.000 0.896 96 E CB 1.003 30.759 29.700 0.093 0.000 0.982 96 E HN 0.430 nan 8.360 nan 0.000 0.424 97 L N 5.706 127.032 121.223 0.171 0.000 2.309 97 L HA 0.320 4.660 4.340 0.000 0.000 0.282 97 L C 0.444 177.315 176.870 0.000 0.000 1.036 97 L CA -0.280 54.601 54.840 0.068 0.000 0.806 97 L CB 0.993 43.085 42.059 0.055 0.000 1.220 97 L HN 0.717 nan 8.230 nan 0.000 0.429 98 I N 0.953 121.510 120.570 -0.021 0.000 4.338 98 I HA 0.451 4.621 4.170 0.000 0.000 0.329 98 I C -0.005 176.028 176.117 -0.141 0.000 1.378 98 I CA -0.383 60.884 61.300 -0.055 0.000 1.170 98 I CB 0.552 38.559 38.000 0.012 0.000 1.206 98 I HN 0.594 nan 8.210 nan 0.000 0.432 99 R N 2.419 122.814 120.500 -0.174 0.000 3.681 99 R HA 0.559 4.899 4.340 0.000 0.000 0.252 99 R C -2.085 174.069 176.300 -0.243 0.000 1.000 99 R CA -0.473 55.446 56.100 -0.302 0.000 1.056 99 R CB 1.133 31.100 30.300 -0.554 0.000 1.243 99 R HN 0.364 nan 8.270 nan 0.000 0.549 100 M N 1.980 121.435 119.600 -0.242 0.000 2.421 100 M HA 0.667 5.147 4.480 0.000 0.000 0.287 100 M C -1.529 174.688 176.300 -0.139 0.000 1.183 100 M CA -1.158 54.056 55.300 -0.144 0.000 0.916 100 M CB 2.556 35.066 32.600 -0.149 0.000 1.701 100 M HN 0.154 nan 8.290 nan 0.000 0.470 101 V N 0.463 120.334 119.914 -0.072 0.000 2.760 101 V HA 0.409 4.529 4.120 0.000 0.000 0.309 101 V C -0.414 175.668 176.094 -0.021 0.000 1.077 101 V CA -0.614 61.652 62.300 -0.057 0.000 0.910 101 V CB 1.977 33.771 31.823 -0.049 0.000 1.008 101 V HN 0.998 nan 8.190 nan 0.000 0.424 102 E N 1.426 121.612 120.200 -0.023 0.000 2.398 102 E HA 0.152 4.502 4.350 0.000 0.000 0.263 102 E C -0.585 176.015 176.600 -0.000 0.000 1.046 102 E CA -0.337 56.057 56.400 -0.010 0.000 0.908 102 E CB 0.740 30.434 29.700 -0.011 0.000 0.963 102 E HN 0.806 nan 8.360 nan 0.000 0.431 103 c N 2.975 121.577 118.600 0.005 0.000 2.593 103 c HA 0.062 4.632 4.570 0.000 0.000 0.409 103 c C 1.830 175.923 174.090 0.004 0.000 1.304 103 c CA -0.094 56.240 56.329 0.009 0.000 2.007 103 c CB 0.294 42.809 42.510 0.009 0.000 2.614 103 c HN 0.852 nan 8.230 nan 0.000 0.585 104 S N 2.087 117.791 115.700 0.005 0.000 2.441 104 S HA 0.429 4.899 4.470 0.000 0.000 0.224 104 S C 0.729 175.330 174.600 0.003 0.000 1.043 104 S CA 0.446 58.648 58.200 0.002 0.000 0.948 104 S CB 0.083 63.284 63.200 0.002 0.000 0.810 104 S HN 1.233 nan 8.310 nan 0.000 0.504 105 G N 0.831 109.633 108.800 0.004 0.000 2.427 105 G HA2 0.335 4.295 3.960 0.000 0.000 0.306 105 G HA3 0.335 4.295 3.960 0.000 0.000 0.306 105 G C -0.142 174.761 174.900 0.005 0.000 1.280 105 G CA -0.139 44.964 45.100 0.004 0.000 0.837 105 G HN 0.020 nan 8.290 nan 0.000 0.482 106 K N 0.001 120.404 120.400 0.004 0.000 2.286 106 K HA -0.177 4.143 4.320 0.000 0.000 0.203 106 K C 2.071 178.673 176.600 0.004 0.000 1.045 106 K CA 2.273 58.562 56.287 0.004 0.000 0.935 106 K CB -0.208 32.294 32.500 0.003 0.000 0.737 106 K HN 0.395 nan 8.250 nan 0.000 0.460 107 Q N 1.553 121.355 119.800 0.004 0.000 1.948 107 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 107 Q C 1.753 177.758 176.000 0.007 0.000 0.992 107 Q CA 2.341 58.147 55.803 0.005 0.000 0.849 107 Q CB -0.437 28.304 28.738 0.005 0.000 0.918 107 Q HN 0.632 nan 8.270 nan 0.000 0.421 108 D N -1.926 118.481 120.400 0.010 0.000 2.350 108 D HA 0.007 4.647 4.640 0.000 0.000 0.213 108 D C -0.238 176.071 176.300 0.016 0.000 1.031 108 D CA 0.067 54.077 54.000 0.016 0.000 0.861 108 D CB -0.088 40.726 40.800 0.023 0.000 0.926 108 D HN 0.086 nan 8.370 nan 0.000 0.520 109 c N 2.110 120.717 118.600 0.011 0.000 2.814 109 c HA 0.489 5.059 4.570 0.000 0.000 0.269 109 c C -2.536 171.557 174.090 0.005 0.000 1.090 109 c CA -1.046 55.288 56.329 0.008 0.000 1.492 109 c CB 0.606 43.122 42.510 0.010 0.000 1.825 109 c HN 0.222 nan 8.230 nan 0.000 0.442 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.101 63.100 0.001 0.000 0.800 110 P CB 0.000 31.700 31.700 -0.000 0.000 0.726