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 3bii_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKVLFFAQV RELVGTDATE VAADFPTVEA LRQHMAAQSD RWALALEDGK DATA SEQUENCE LLAAVNQTLV SFDHPLTDGD EVAFFPPVTG 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 1.606 122.220 120.570 0.072 0.000 2.377 2 I HA 0.364 4.537 4.170 0.004 0.000 0.293 2 I C -0.178 175.971 176.117 0.053 0.000 0.987 2 I CA -0.784 60.556 61.300 0.067 0.000 1.185 2 I CB 1.951 40.015 38.000 0.106 0.000 1.341 2 I HN 0.502 nan 8.210 nan 0.000 0.455 3 K N 6.262 126.667 120.400 0.008 0.000 2.183 3 K HA 0.530 4.853 4.320 0.004 0.000 0.274 3 K C -1.410 175.133 176.600 -0.095 0.000 1.009 3 K CA -0.290 55.983 56.287 -0.023 0.000 0.888 3 K CB 1.265 33.748 32.500 -0.029 0.000 1.078 3 K HN 0.363 nan 8.250 nan 0.000 0.459 4 V N 6.094 125.919 119.914 -0.149 0.000 2.487 4 V HA 0.453 4.576 4.120 0.004 0.000 0.298 4 V C -0.476 175.226 176.094 -0.653 0.000 1.028 4 V CA -0.896 61.185 62.300 -0.365 0.000 0.860 4 V CB 1.074 32.720 31.823 -0.295 0.000 0.991 4 V HN 0.678 nan 8.190 nan 0.000 0.427 5 L N 4.368 125.162 121.223 -0.715 0.000 2.330 5 L HA 0.762 5.105 4.340 0.004 0.000 0.271 5 L C -1.042 175.230 176.870 -0.997 0.000 1.013 5 L CA -0.436 53.956 54.840 -0.747 0.000 0.816 5 L CB 1.789 43.638 42.059 -0.349 0.000 1.287 5 L HN 0.471 nan 8.230 nan 0.000 0.435 6 F N 0.357 120.002 119.950 -0.508 0.000 2.588 6 F HA 0.665 5.194 4.527 0.003 0.000 0.310 6 F C -0.611 174.773 175.800 -0.693 0.000 1.082 6 F CA -0.577 57.219 58.000 -0.340 0.000 0.929 6 F CB 1.934 40.813 39.000 -0.201 0.000 1.254 6 F HN 0.102 nan 8.300 nan 0.000 0.455 7 F N 0.510 120.636 119.950 0.292 0.000 2.599 7 F HA 0.709 5.239 4.527 0.004 0.000 0.311 7 F C 0.589 176.475 175.800 0.143 0.000 1.076 7 F CA -0.469 57.626 58.000 0.158 0.000 0.937 7 F CB 1.649 40.689 39.000 0.066 0.000 1.282 7 F HN 0.849 nan 8.300 nan 0.000 0.460 8 A N 1.306 124.294 122.820 0.279 0.000 5.479 8 A HA -0.381 3.942 4.320 0.004 0.000 0.301 8 A C 1.439 179.096 177.584 0.122 0.000 1.961 8 A CA 1.667 53.807 52.037 0.172 0.000 0.716 8 A CB -1.595 17.506 19.000 0.170 0.000 1.266 8 A HN 0.819 nan 8.150 nan 0.000 0.372 9 Q N -1.274 118.589 119.800 0.106 0.000 2.152 9 Q HA -0.071 4.271 4.340 0.004 0.000 0.206 9 Q C 2.092 178.121 176.000 0.048 0.000 0.985 9 Q CA 2.453 58.297 55.803 0.067 0.000 0.863 9 Q CB -0.485 28.290 28.738 0.062 0.000 0.904 9 Q HN 0.792 nan 8.270 nan 0.000 0.422 10 V N 0.340 120.305 119.914 0.085 0.000 2.358 10 V HA -0.243 3.880 4.120 0.004 0.000 0.246 10 V C 2.274 178.329 176.094 -0.065 0.000 1.047 10 V CA 1.999 64.318 62.300 0.032 0.000 1.035 10 V CB -0.588 31.328 31.823 0.155 0.000 0.658 10 V HN 0.340 nan 8.190 nan 0.000 0.452 11 R N 0.163 120.680 120.500 0.029 0.000 2.096 11 R HA -0.203 4.139 4.340 0.004 0.000 0.235 11 R C 2.271 178.531 176.300 -0.067 0.000 1.127 11 R CA 1.959 58.042 56.100 -0.027 0.000 0.968 11 R CB -0.178 30.133 30.300 0.018 0.000 0.861 11 R HN 0.621 nan 8.270 nan 0.000 0.440 12 E N 0.165 120.353 120.200 -0.021 0.000 2.051 12 E HA -0.215 4.138 4.350 0.004 0.000 0.192 12 E C 1.912 178.492 176.600 -0.034 0.000 0.991 12 E CA 1.279 57.670 56.400 -0.015 0.000 0.799 12 E CB -0.075 29.630 29.700 0.008 0.000 0.748 12 E HN 0.176 nan 8.360 nan 0.000 0.449 13 L N 0.642 121.832 121.223 -0.054 0.000 2.072 13 L HA -0.099 4.244 4.340 0.004 0.000 0.205 13 L C 2.404 179.231 176.870 -0.072 0.000 1.079 13 L CA 1.301 56.112 54.840 -0.048 0.000 0.752 13 L CB -0.425 41.606 42.059 -0.046 0.000 0.906 13 L HN 0.123 nan 8.230 nan 0.000 0.436 14 V N -2.225 117.534 119.914 -0.259 0.000 2.667 14 V HA 0.217 4.340 4.120 0.004 0.000 0.252 14 V C 1.761 177.822 176.094 -0.054 0.000 1.065 14 V CA 1.106 63.159 62.300 -0.412 0.000 1.083 14 V CB -0.935 30.036 31.823 -1.420 0.000 0.692 14 V HN 0.667 nan 8.190 nan 0.000 0.468 15 G N -0.663 108.085 108.800 -0.086 0.000 2.157 15 G HA2 -0.221 3.741 3.960 0.004 0.000 0.248 15 G HA3 -0.221 3.741 3.960 0.004 0.000 0.248 15 G C 0.253 175.170 174.900 0.029 0.000 0.979 15 G CA 0.550 45.657 45.100 0.013 0.000 0.650 15 G HN 1.134 nan 8.290 nan 0.000 0.529 16 T N -1.429 113.114 114.554 -0.018 0.000 2.896 16 T HA 0.557 4.909 4.350 0.004 0.000 0.297 16 T C 0.461 175.211 174.700 0.083 0.000 1.108 16 T CA 0.335 62.466 62.100 0.052 0.000 1.004 16 T CB 1.514 70.465 68.868 0.138 0.000 1.159 16 T HN -0.086 nan 8.240 nan 0.000 0.499 17 D N 1.256 121.711 120.400 0.092 0.000 2.249 17 D HA 0.460 5.103 4.640 0.004 0.000 0.205 17 D C 0.412 176.750 176.300 0.064 0.000 0.962 17 D CA 0.888 54.915 54.000 0.046 0.000 0.860 17 D CB 0.365 41.152 40.800 -0.022 0.000 0.955 17 D HN 0.705 nan 8.370 nan 0.000 0.505 18 A N -1.351 121.540 122.820 0.119 0.000 2.610 18 A HA 0.702 5.024 4.320 0.004 0.000 0.291 18 A C -0.774 176.901 177.584 0.151 0.000 1.086 18 A CA -0.516 51.544 52.037 0.038 0.000 0.677 18 A CB 1.876 20.849 19.000 -0.046 0.000 1.278 18 A HN -0.095 nan 8.150 nan 0.000 0.414 19 T N -0.302 114.320 114.554 0.114 0.000 2.786 19 T HA 0.543 4.895 4.350 0.004 0.000 0.316 19 T C -1.954 172.821 174.700 0.125 0.000 1.503 19 T CA -0.424 61.784 62.100 0.180 0.000 1.019 19 T CB 1.379 70.450 68.868 0.338 0.000 1.415 19 T HN 0.712 nan 8.240 nan 0.000 0.496 20 E N 1.142 121.431 120.200 0.148 0.000 2.227 20 E HA 0.682 5.034 4.350 0.004 0.000 0.268 20 E C -0.871 175.839 176.600 0.185 0.000 0.907 20 E CA -1.121 55.356 56.400 0.129 0.000 0.786 20 E CB 2.401 32.159 29.700 0.097 0.000 1.191 20 E HN 0.542 nan 8.360 nan 0.000 0.411 21 V N -2.106 117.924 119.914 0.193 0.000 2.841 21 V HA 0.691 4.814 4.120 0.004 0.000 0.310 21 V C 0.101 176.308 176.094 0.189 0.000 1.090 21 V CA -1.404 61.050 62.300 0.257 0.000 0.930 21 V CB 1.386 33.446 31.823 0.395 0.000 1.014 21 V HN 0.859 nan 8.190 nan 0.000 0.425 22 A N 2.902 125.803 122.820 0.135 0.000 2.550 22 A HA 0.324 4.646 4.320 0.004 0.000 0.273 22 A C 1.353 178.912 177.584 -0.043 0.000 1.017 22 A CA 0.651 52.693 52.037 0.009 0.000 0.910 22 A CB -0.594 18.357 19.000 -0.081 0.000 0.891 22 A HN 2.354 nan 8.150 nan 0.000 0.507 23 A N 3.201 126.007 122.820 -0.023 0.000 2.558 23 A HA 0.161 4.484 4.320 0.004 0.000 0.235 23 A C 0.599 178.106 177.584 -0.128 0.000 1.677 23 A CA 0.589 52.617 52.037 -0.015 0.000 1.531 23 A CB -0.413 18.589 19.000 0.003 0.000 0.841 23 A HN 0.695 nan 8.150 nan 0.000 0.631 24 D N -0.661 119.509 120.400 -0.383 0.000 2.501 24 D HA 0.256 4.898 4.640 0.004 0.000 0.226 24 D C -0.872 175.016 176.300 -0.688 0.000 1.198 24 D CA 0.296 53.959 54.000 -0.561 0.000 0.830 24 D CB 0.129 40.502 40.800 -0.712 0.000 1.014 24 D HN 0.474 nan 8.370 nan 0.000 0.496 25 F N 0.801 120.747 119.950 -0.005 0.000 2.493 25 F HA 0.296 4.825 4.527 0.004 0.000 0.329 25 F C -1.298 174.518 175.800 0.027 0.000 1.126 25 F CA -1.876 56.131 58.000 0.012 0.000 0.937 25 F CB 2.054 41.074 39.000 0.033 0.000 1.146 25 F HN -0.252 nan 8.300 nan 0.000 0.442 26 P HA -0.057 nan 4.420 nan 0.000 0.218 26 P C 0.265 177.643 177.300 0.129 0.000 1.149 26 P CA 1.243 64.416 63.100 0.123 0.000 0.817 26 P CB 0.129 31.887 31.700 0.096 0.000 0.785 27 T N -5.578 109.078 114.554 0.170 0.000 2.841 27 T HA 0.384 4.737 4.350 0.004 0.000 0.296 27 T C 0.989 175.789 174.700 0.167 0.000 1.166 27 T CA -0.721 61.467 62.100 0.147 0.000 1.007 27 T CB 1.432 70.377 68.868 0.128 0.000 1.253 27 T HN -0.271 nan 8.240 nan 0.000 0.511 28 V N 0.933 120.939 119.914 0.152 0.000 2.231 28 V HA -0.149 3.973 4.120 0.004 0.000 0.248 28 V C 2.833 179.087 176.094 0.266 0.000 1.054 28 V CA 2.654 65.046 62.300 0.153 0.000 1.015 28 V CB -1.111 30.700 31.823 -0.019 0.000 0.638 28 V HN 1.081 nan 8.190 nan 0.000 0.444 29 E N 0.832 121.220 120.200 0.314 0.000 2.136 29 E HA -0.284 4.068 4.350 0.004 0.000 0.202 29 E C 2.043 178.727 176.600 0.141 0.000 1.019 29 E CA 2.131 58.708 56.400 0.296 0.000 0.819 29 E CB -0.602 29.238 29.700 0.234 0.000 0.739 29 E HN 0.552 nan 8.360 nan 0.000 0.458 30 A N 0.149 123.038 122.820 0.116 0.000 1.902 30 A HA -0.113 4.210 4.320 0.004 0.000 0.217 30 A C 2.237 179.706 177.584 -0.192 0.000 1.181 30 A CA 1.542 53.612 52.037 0.054 0.000 0.623 30 A CB -0.823 18.289 19.000 0.186 0.000 0.818 30 A HN 0.398 nan 8.150 nan 0.000 0.443 31 L N -0.071 121.029 121.223 -0.206 0.000 2.017 31 L HA -0.119 4.224 4.340 0.004 0.000 0.208 31 L C 2.408 179.190 176.870 -0.145 0.000 1.073 31 L CA 2.423 57.022 54.840 -0.401 0.000 0.745 31 L CB -0.668 41.382 42.059 -0.015 0.000 0.894 31 L HN 0.453 nan 8.230 nan 0.000 0.432 32 R N -0.665 119.837 120.500 0.004 0.000 2.094 32 R HA -0.229 4.114 4.340 0.004 0.000 0.239 32 R C 2.326 178.553 176.300 -0.121 0.000 1.137 32 R CA 2.337 58.353 56.100 -0.140 0.000 0.943 32 R CB -0.420 29.844 30.300 -0.059 0.000 0.850 32 R HN 0.580 nan 8.270 nan 0.000 0.433 33 Q N -1.147 118.616 119.800 -0.063 0.000 2.096 33 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 33 Q C 2.082 178.070 176.000 -0.021 0.000 0.982 33 Q CA 2.074 57.855 55.803 -0.038 0.000 0.850 33 Q CB -0.283 28.455 28.738 -0.001 0.000 0.901 33 Q HN 0.534 nan 8.270 nan 0.000 0.422 34 H N 0.161 119.129 119.070 -0.170 0.000 2.321 34 H HA -0.061 4.497 4.556 0.004 0.000 0.300 34 H C 1.836 177.161 175.328 -0.005 0.000 1.087 34 H CA 1.904 57.870 56.048 -0.137 0.000 1.319 34 H CB 0.005 29.498 29.762 -0.449 0.000 1.379 34 H HN 0.134 nan 8.280 nan 0.000 0.501 35 M N -0.519 119.033 119.600 -0.080 0.000 2.254 35 M HA -0.018 4.465 4.480 0.004 0.000 0.265 35 M C 2.610 179.029 176.300 0.197 0.000 1.066 35 M CA 1.166 56.519 55.300 0.088 0.000 1.123 35 M CB -0.088 32.587 32.600 0.125 0.000 1.388 35 M HN 0.447 nan 8.290 nan 0.000 0.425 36 A N 0.588 123.428 122.820 0.033 0.000 1.972 36 A HA -0.002 4.321 4.320 0.004 0.000 0.219 36 A C 2.227 179.824 177.584 0.021 0.000 1.169 36 A CA 1.766 53.824 52.037 0.034 0.000 0.635 36 A CB -0.723 18.250 19.000 -0.046 0.000 0.810 36 A HN 0.497 nan 8.150 nan 0.000 0.446 37 A N -1.397 121.402 122.820 -0.035 0.000 2.235 37 A HA 0.073 4.396 4.320 0.004 0.000 0.208 37 A C 1.828 179.347 177.584 -0.109 0.000 1.172 37 A CA 0.805 52.807 52.037 -0.058 0.000 0.786 37 A CB -0.228 18.746 19.000 -0.043 0.000 0.804 37 A HN 0.431 nan 8.150 nan 0.000 0.479 38 Q N 0.275 119.991 119.800 -0.140 0.000 2.187 38 Q HA 0.025 4.368 4.340 0.004 0.000 0.199 38 Q C 0.821 176.617 176.000 -0.340 0.000 0.957 38 Q CA 1.245 56.867 55.803 -0.302 0.000 0.857 38 Q CB -0.159 28.264 28.738 -0.526 0.000 0.929 38 Q HN 0.787 nan 8.270 nan 0.000 0.453 39 S N -1.929 113.623 115.700 -0.248 0.000 2.636 39 S HA 0.267 4.740 4.470 0.004 0.000 0.266 39 S C -0.181 174.376 174.600 -0.072 0.000 1.147 39 S CA -0.682 57.396 58.200 -0.204 0.000 0.815 39 S CB 0.565 63.564 63.200 -0.335 0.000 1.119 39 S HN -0.177 nan 8.310 nan 0.000 0.470 40 D N 0.604 120.970 120.400 -0.056 0.000 2.144 40 D HA 0.039 4.682 4.640 0.004 0.000 0.200 40 D C 1.921 178.233 176.300 0.019 0.000 0.978 40 D CA 1.212 55.201 54.000 -0.018 0.000 0.833 40 D CB -0.208 40.576 40.800 -0.026 0.000 0.961 40 D HN 0.480 nan 8.370 nan 0.000 0.470 41 R N -0.509 120.015 120.500 0.039 0.000 2.081 41 R HA -0.121 4.222 4.340 0.004 0.000 0.235 41 R C 2.209 178.621 176.300 0.186 0.000 1.131 41 R CA 0.990 57.148 56.100 0.097 0.000 0.960 41 R CB -0.220 30.151 30.300 0.117 0.000 0.856 41 R HN 0.246 nan 8.270 nan 0.000 0.436 42 W N 0.434 121.659 121.300 -0.125 0.000 2.388 42 W HA 0.002 4.664 4.660 0.003 0.000 0.294 42 W C 2.397 178.831 176.519 -0.142 0.000 1.212 42 W CA 0.877 58.128 57.345 -0.157 0.000 1.271 42 W CB -0.828 28.535 29.460 -0.162 0.000 1.126 42 W HN 0.169 nan 8.180 nan 0.000 0.535 43 A N -0.381 122.508 122.820 0.113 0.000 1.898 43 A HA -0.129 4.194 4.320 0.004 0.000 0.216 43 A C 1.995 179.570 177.584 -0.014 0.000 1.181 43 A CA 1.584 53.632 52.037 0.018 0.000 0.620 43 A CB -0.943 18.059 19.000 0.003 0.000 0.819 43 A HN 0.209 nan 8.150 nan 0.000 0.442 44 L N -0.255 120.967 121.223 -0.001 0.000 2.056 44 L HA -0.004 4.339 4.340 0.004 0.000 0.207 44 L C 2.653 179.502 176.870 -0.035 0.000 1.078 44 L CA 2.105 56.935 54.840 -0.016 0.000 0.749 44 L CB -0.806 41.251 42.059 -0.004 0.000 0.901 44 L HN 0.329 nan 8.230 nan 0.000 0.433 45 A N -0.792 122.000 122.820 -0.048 0.000 1.902 45 A HA -0.098 4.225 4.320 0.004 0.000 0.217 45 A C 2.014 179.532 177.584 -0.111 0.000 1.181 45 A CA 1.868 53.849 52.037 -0.093 0.000 0.623 45 A CB -0.633 18.253 19.000 -0.188 0.000 0.818 45 A HN 0.461 nan 8.150 nan 0.000 0.443 46 L N -1.618 119.522 121.223 -0.138 0.000 2.769 46 L HA 0.239 4.581 4.340 0.004 0.000 0.240 46 L C 1.464 178.230 176.870 -0.174 0.000 1.163 46 L CA 0.167 54.886 54.840 -0.201 0.000 0.962 46 L CB 0.232 42.111 42.059 -0.300 0.000 1.258 46 L HN 0.353 nan 8.230 nan 0.000 0.513 47 E N -0.366 119.762 120.200 -0.120 0.000 2.473 47 E HA -0.023 4.330 4.350 0.004 0.000 0.204 47 E C 0.229 176.760 176.600 -0.115 0.000 0.994 47 E CA -0.224 56.104 56.400 -0.119 0.000 0.945 47 E CB 0.573 30.221 29.700 -0.085 0.000 0.990 47 E HN 0.206 nan 8.360 nan 0.000 0.493 48 D N -0.580 119.766 120.400 -0.089 0.000 2.571 48 D HA -0.066 4.577 4.640 0.004 0.000 0.231 48 D C 1.396 177.630 176.300 -0.110 0.000 1.133 48 D CA 0.833 54.789 54.000 -0.073 0.000 0.862 48 D CB 1.113 41.892 40.800 -0.036 0.000 1.179 48 D HN 0.166 nan 8.370 nan 0.000 0.474 49 G N 3.372 112.115 108.800 -0.096 0.000 2.450 49 G HA2 -0.277 3.685 3.960 0.004 0.000 0.220 49 G HA3 -0.277 3.685 3.960 0.004 0.000 0.220 49 G C 1.207 176.051 174.900 -0.093 0.000 1.130 49 G CA 0.540 45.572 45.100 -0.113 0.000 0.760 49 G HN 0.547 nan 8.290 nan 0.000 0.557 50 K N -0.663 119.711 120.400 -0.044 0.000 2.444 50 K HA 0.213 4.536 4.320 0.004 0.000 0.193 50 K C 0.411 177.028 176.600 0.028 0.000 1.024 50 K CA -0.617 55.670 56.287 -0.001 0.000 1.077 50 K CB 0.095 32.606 32.500 0.018 0.000 0.833 50 K HN 0.231 nan 8.250 nan 0.000 0.517 51 L N 2.206 123.434 121.223 0.007 0.000 2.578 51 L HA -0.030 4.313 4.340 0.004 0.000 0.279 51 L C -0.383 176.612 176.870 0.208 0.000 1.227 51 L CA 0.743 55.632 54.840 0.082 0.000 0.900 51 L CB 0.173 42.263 42.059 0.052 0.000 1.144 51 L HN 0.010 nan 8.230 nan 0.000 0.496 52 L N 5.107 126.365 121.223 0.058 0.000 2.375 52 L HA 0.810 5.153 4.340 0.004 0.000 0.268 52 L C 0.101 176.741 176.870 -0.384 0.000 1.058 52 L CA -0.614 54.137 54.840 -0.149 0.000 0.803 52 L CB 1.411 43.211 42.059 -0.432 0.000 1.212 52 L HN 0.801 nan 8.230 nan 0.000 0.451 53 A N 1.209 123.694 122.820 -0.560 0.000 2.454 53 A HA 0.952 5.275 4.320 0.004 0.000 0.302 53 A C -1.217 176.029 177.584 -0.565 0.000 1.079 53 A CA -0.425 51.172 52.037 -0.734 0.000 0.731 53 A CB 1.938 20.258 19.000 -1.134 0.000 1.299 53 A HN 0.772 nan 8.150 nan 0.000 0.413 54 A N 0.304 122.841 122.820 -0.472 0.000 2.515 54 A HA 0.725 5.047 4.320 0.004 0.000 0.298 54 A C -1.459 175.934 177.584 -0.318 0.000 1.059 54 A CA -0.450 51.425 52.037 -0.270 0.000 0.698 54 A CB 1.559 20.554 19.000 -0.008 0.000 1.289 54 A HN 1.431 nan 8.150 nan 0.000 0.404 55 V N 2.604 122.333 119.914 -0.307 0.000 2.531 55 V HA 0.353 4.476 4.120 0.004 0.000 0.301 55 V C -0.373 175.612 176.094 -0.182 0.000 1.034 55 V CA -0.859 61.277 62.300 -0.273 0.000 0.865 55 V CB 1.522 33.128 31.823 -0.361 0.000 0.995 55 V HN 0.966 nan 8.190 nan 0.000 0.424 56 N N 4.164 122.792 118.700 -0.120 0.000 2.686 56 N HA -0.231 4.512 4.740 0.004 0.000 0.261 56 N C 0.587 176.051 175.510 -0.076 0.000 1.001 56 N CA 1.062 54.066 53.050 -0.077 0.000 0.764 56 N CB -0.740 37.717 38.487 -0.050 0.000 0.898 56 N HN 0.932 nan 8.380 nan 0.000 0.544 57 Q N -3.652 116.101 119.800 -0.077 0.000 2.468 57 Q HA -0.199 4.143 4.340 0.004 0.000 0.256 57 Q C 0.045 176.004 176.000 -0.069 0.000 0.984 57 Q CA 1.956 57.719 55.803 -0.067 0.000 1.110 57 Q CB -1.810 26.892 28.738 -0.061 0.000 1.527 57 Q HN 0.661 nan 8.270 nan 0.000 0.535 58 T N -0.603 113.895 114.554 -0.093 0.000 2.841 58 T HA 0.627 4.980 4.350 0.004 0.000 0.283 58 T C -0.668 173.963 174.700 -0.115 0.000 1.000 58 T CA -0.873 61.172 62.100 -0.091 0.000 0.977 58 T CB 0.827 69.639 68.868 -0.093 0.000 0.979 58 T HN 0.235 nan 8.240 nan 0.000 0.446 59 L N 6.502 127.686 121.223 -0.065 0.000 2.455 59 L HA 0.547 4.890 4.340 0.004 0.000 0.272 59 L C -0.253 176.542 176.870 -0.126 0.000 1.174 59 L CA 0.510 55.306 54.840 -0.074 0.000 0.869 59 L CB 0.419 42.477 42.059 -0.002 0.000 1.130 59 L HN 0.539 nan 8.230 nan 0.000 0.474 60 V N 1.519 121.314 119.914 -0.198 0.000 3.078 60 V HA 0.764 4.886 4.120 0.004 0.000 0.311 60 V C -0.095 175.918 176.094 -0.135 0.000 1.138 60 V CA -0.375 61.807 62.300 -0.197 0.000 1.007 60 V CB 1.545 33.099 31.823 -0.448 0.000 1.045 60 V HN 0.856 nan 8.190 nan 0.000 0.432 61 S N 1.099 116.796 115.700 -0.005 0.000 2.608 61 S HA 0.404 4.877 4.470 0.004 0.000 0.261 61 S C 0.499 175.131 174.600 0.054 0.000 1.314 61 S CA 0.036 58.285 58.200 0.082 0.000 0.992 61 S CB 0.390 63.665 63.200 0.124 0.000 0.935 61 S HN 0.650 nan 8.310 nan 0.000 0.564 62 F N 0.575 120.559 119.950 0.057 0.000 2.502 62 F HA 0.073 4.602 4.527 0.004 0.000 0.298 62 F C 1.915 177.770 175.800 0.092 0.000 1.111 62 F CA 0.731 58.778 58.000 0.078 0.000 1.445 62 F CB -0.353 38.685 39.000 0.064 0.000 1.081 62 F HN 0.522 nan 8.300 nan 0.000 0.558 63 D N -1.604 118.926 120.400 0.217 0.000 2.312 63 D HA -0.146 4.497 4.640 0.004 0.000 0.211 63 D C 0.994 177.367 176.300 0.121 0.000 0.964 63 D CA 0.552 54.638 54.000 0.145 0.000 0.877 63 D CB -0.651 40.211 40.800 0.104 0.000 0.924 63 D HN 0.206 nan 8.370 nan 0.000 0.515 64 H N 1.883 120.968 119.070 0.025 0.000 3.125 64 H HA 0.002 4.561 4.556 0.005 0.000 0.310 64 H C -2.154 173.180 175.328 0.009 0.000 0.980 64 H CA -0.885 55.160 56.048 -0.004 0.000 1.422 64 H CB 0.662 30.394 29.762 -0.050 0.000 1.432 64 H HN 0.004 nan 8.280 nan 0.000 0.577 65 P HA 0.085 nan 4.420 nan 0.000 0.274 65 P C -0.110 177.238 177.300 0.080 0.000 1.231 65 P CA -0.165 62.919 63.100 -0.026 0.000 0.790 65 P CB 1.375 33.012 31.700 -0.104 0.000 0.951 66 L N 1.662 122.942 121.223 0.095 0.000 2.387 66 L HA 0.584 4.926 4.340 0.004 0.000 0.266 66 L C 0.487 177.396 176.870 0.065 0.000 1.059 66 L CA -0.291 54.611 54.840 0.103 0.000 0.801 66 L CB 1.481 43.621 42.059 0.134 0.000 1.223 66 L HN 0.399 nan 8.230 nan 0.000 0.456 67 T N -0.880 113.708 114.554 0.057 0.000 3.041 67 T HA 0.111 4.464 4.350 0.004 0.000 0.321 67 T C -1.039 173.679 174.700 0.030 0.000 1.184 67 T CA -0.757 61.364 62.100 0.034 0.000 1.050 67 T CB 1.730 70.613 68.868 0.025 0.000 1.159 67 T HN 0.496 nan 8.240 nan 0.000 0.469 68 D N 1.326 121.738 120.400 0.019 0.000 2.772 68 D HA 0.277 4.920 4.640 0.004 0.000 0.227 68 D C 1.417 177.726 176.300 0.014 0.000 1.114 68 D CA 2.513 56.522 54.000 0.015 0.000 0.832 68 D CB -0.132 40.671 40.800 0.005 0.000 1.154 68 D HN 1.028 nan 8.370 nan 0.000 0.514 69 G N 2.880 111.690 108.800 0.016 0.000 2.179 69 G HA2 -0.216 3.747 3.960 0.004 0.000 0.220 69 G HA3 -0.216 3.747 3.960 0.004 0.000 0.220 69 G C 0.102 175.005 174.900 0.004 0.000 0.990 69 G CA -0.026 45.079 45.100 0.009 0.000 0.646 69 G HN 0.599 nan 8.290 nan 0.000 0.517 70 D N 0.625 121.029 120.400 0.007 0.000 2.344 70 D HA 0.456 5.099 4.640 0.004 0.000 0.244 70 D C 0.366 176.649 176.300 -0.028 0.000 1.134 70 D CA 0.103 54.099 54.000 -0.006 0.000 0.930 70 D CB 0.985 41.787 40.800 0.003 0.000 1.175 70 D HN 0.393 nan 8.370 nan 0.000 0.437 71 E N 0.723 120.892 120.200 -0.051 0.000 2.113 71 E HA 0.389 4.742 4.350 0.004 0.000 0.273 71 E C -1.302 175.217 176.600 -0.136 0.000 0.924 71 E CA -0.659 55.693 56.400 -0.079 0.000 0.764 71 E CB 0.957 30.620 29.700 -0.062 0.000 1.104 71 E HN 0.058 nan 8.360 nan 0.000 0.406 72 V N 2.740 122.537 119.914 -0.195 0.000 2.513 72 V HA 0.747 4.870 4.120 0.004 0.000 0.299 72 V C -0.228 175.598 176.094 -0.445 0.000 1.035 72 V CA -0.717 61.373 62.300 -0.350 0.000 0.889 72 V CB 1.456 33.055 31.823 -0.374 0.000 0.988 72 V HN 0.761 nan 8.190 nan 0.000 0.440 73 A N 4.289 126.805 122.820 -0.506 0.000 2.374 73 A HA 0.902 5.225 4.320 0.004 0.000 0.305 73 A C -1.243 176.028 177.584 -0.522 0.000 1.053 73 A CA -0.394 51.452 52.037 -0.318 0.000 0.726 73 A CB 0.980 20.101 19.000 0.202 0.000 1.229 73 A HN 0.619 nan 8.150 nan 0.000 0.431 74 F N 1.752 121.714 119.950 0.021 0.000 2.480 74 F HA 0.796 5.325 4.527 0.004 0.000 0.329 74 F C -0.146 175.826 175.800 0.288 0.000 1.091 74 F CA -0.380 57.632 58.000 0.020 0.000 0.972 74 F CB 1.839 40.907 39.000 0.112 0.000 1.150 74 F HN 0.626 nan 8.300 nan 0.000 0.467 75 F N 1.125 121.299 119.950 0.373 0.000 2.719 75 F HA 0.703 5.233 4.527 0.005 0.000 0.309 75 F C -3.317 172.609 175.800 0.211 0.000 1.138 75 F CA -2.858 55.318 58.000 0.295 0.000 0.943 75 F CB 0.663 39.834 39.000 0.285 0.000 1.304 75 F HN 0.079 nan 8.300 nan 0.000 0.445 76 P HA 0.348 nan 4.420 nan 0.000 0.279 76 P C -2.800 174.672 177.300 0.286 0.000 1.276 76 P CA -1.608 61.640 63.100 0.247 0.000 0.801 76 P CB 0.158 31.967 31.700 0.182 0.000 1.127 77 P HA -0.061 nan 4.420 nan 0.000 0.263 77 P C -0.037 177.353 177.300 0.150 0.000 1.175 77 P CA 0.323 63.517 63.100 0.156 0.000 0.761 77 P CB -0.138 31.619 31.700 0.095 0.000 0.794 78 V N 0.728 120.723 119.914 0.134 0.000 2.834 78 V HA 0.503 4.625 4.120 0.004 0.000 0.301 78 V C 0.824 176.939 176.094 0.034 0.000 1.066 78 V CA 0.266 62.605 62.300 0.066 0.000 1.052 78 V CB 0.801 32.637 31.823 0.022 0.000 1.021 78 V HN 0.700 nan 8.190 nan 0.000 0.480 79 T N -0.004 114.555 114.554 0.008 0.000 3.442 79 T HA 0.495 4.848 4.350 0.004 0.000 0.295 79 T C 0.578 175.272 174.700 -0.010 0.000 1.007 79 T CA 0.245 62.348 62.100 0.006 0.000 0.962 79 T CB -0.417 68.459 68.868 0.014 0.000 1.187 79 T HN 1.303 nan 8.240 nan 0.000 0.490 80 G N 0.000 108.785 108.800 -0.024 0.000 5.446 80 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 80 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 80 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 80 G HN 0.000 nan 8.290 nan 0.000 0.925