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 1mkg_1_A DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRAGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKAE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.115 176.094 0.036 0.000 1.182 14 V CA 0.000 62.318 62.300 0.030 0.000 1.235 14 V CB 0.000 31.841 31.823 0.030 0.000 1.184 15 V N 4.512 124.451 119.914 0.042 0.000 2.508 15 V HA 0.256 4.375 4.120 -0.001 0.000 0.281 15 V C 0.675 176.808 176.094 0.065 0.000 1.041 15 V CA -0.441 61.886 62.300 0.045 0.000 1.016 15 V CB 1.167 33.016 31.823 0.042 0.000 0.984 15 V HN 0.797 nan 8.190 nan 0.000 0.478 16 K N 3.673 124.110 120.400 0.063 0.000 2.401 16 K HA 0.085 4.404 4.320 -0.001 0.000 0.278 16 K C 0.873 177.551 176.600 0.129 0.000 1.018 16 K CA -0.194 56.149 56.287 0.093 0.000 0.981 16 K CB 0.388 32.930 32.500 0.069 0.000 0.933 16 K HN 0.612 nan 8.250 nan 0.000 0.477 17 F N 3.215 123.177 119.950 0.020 0.000 2.063 17 F HA -0.367 4.160 4.527 -0.001 0.000 0.296 17 F C 1.907 177.738 175.800 0.052 0.000 1.093 17 F CA 2.027 60.041 58.000 0.025 0.000 1.229 17 F CB -0.160 38.832 39.000 -0.014 0.000 0.971 17 F HN 0.555 nan 8.300 nan 0.000 0.491 18 M N 0.545 120.068 119.600 -0.129 0.000 2.229 18 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 18 M C 1.746 177.982 176.300 -0.106 0.000 1.063 18 M CA 1.572 56.739 55.300 -0.223 0.000 1.114 18 M CB -0.861 31.710 32.600 -0.049 0.000 1.387 18 M HN 0.173 nan 8.290 nan 0.000 0.420 19 D N -1.050 119.322 120.400 -0.047 0.000 2.123 19 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 19 D C 2.060 178.343 176.300 -0.027 0.000 0.976 19 D CA 1.245 55.230 54.000 -0.025 0.000 0.831 19 D CB -0.105 40.694 40.800 -0.001 0.000 0.974 19 D HN 0.220 nan 8.370 nan 0.000 0.469 20 V N 0.915 120.816 119.914 -0.022 0.000 2.358 20 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 20 V C 2.257 178.344 176.094 -0.011 0.000 1.047 20 V CA 1.260 63.560 62.300 0.001 0.000 1.035 20 V CB -0.686 31.162 31.823 0.042 0.000 0.658 20 V HN 0.132 nan 8.190 nan 0.000 0.452 21 Y N 1.073 121.214 120.300 -0.266 0.000 2.128 21 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 21 Y C 2.639 178.462 175.900 -0.129 0.000 1.154 21 Y CA 2.113 60.045 58.100 -0.280 0.000 1.149 21 Y CB -0.223 37.882 38.460 -0.591 0.000 0.976 21 Y HN 0.276 nan 8.280 nan 0.000 0.505 22 Q N -0.750 119.004 119.800 -0.077 0.000 2.331 22 Q HA -0.062 4.277 4.340 -0.001 0.000 0.203 22 Q C 2.160 178.079 176.000 -0.135 0.000 0.944 22 Q CA 0.480 56.196 55.803 -0.145 0.000 0.892 22 Q CB 0.027 28.706 28.738 -0.099 0.000 0.983 22 Q HN 0.454 nan 8.270 nan 0.000 0.482 23 R N 0.103 120.552 120.500 -0.086 0.000 2.189 23 R HA -0.031 4.308 4.340 -0.001 0.000 0.218 23 R C 1.810 178.113 176.300 0.004 0.000 1.074 23 R CA 1.353 57.413 56.100 -0.065 0.000 0.991 23 R CB 0.174 30.464 30.300 -0.018 0.000 0.883 23 R HN 0.165 nan 8.270 nan 0.000 0.457 24 S N -1.540 114.161 115.700 0.002 0.000 2.559 24 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 24 S C 0.086 174.715 174.600 0.048 0.000 1.000 24 S CA -0.673 57.560 58.200 0.056 0.000 0.948 24 S CB -0.090 63.121 63.200 0.017 0.000 0.870 24 S HN 0.226 nan 8.310 nan 0.000 0.497 25 Y N 2.457 122.678 120.300 -0.132 0.000 2.359 25 Y HA 0.344 4.894 4.550 -0.001 0.000 0.330 25 Y C 0.810 176.750 175.900 0.067 0.000 1.143 25 Y CA -1.409 56.605 58.100 -0.144 0.000 1.318 25 Y CB 0.305 38.586 38.460 -0.298 0.000 1.234 25 Y HN 0.360 nan 8.280 nan 0.000 0.522 26 c N 8.512 126.885 118.600 -0.378 0.000 1.576 26 c HA 0.029 4.598 4.570 -0.001 0.000 0.442 26 c C -0.269 173.961 174.090 0.234 0.000 1.502 26 c CA 1.362 57.600 56.329 -0.152 0.000 1.594 26 c CB -2.604 39.658 42.510 -0.414 0.000 2.922 26 c HN 1.114 nan 8.230 nan 0.000 0.574 27 H N 2.452 121.520 119.070 -0.004 0.000 3.005 27 H HA 0.535 5.091 4.556 -0.001 0.000 0.311 27 H C -3.338 172.006 175.328 0.026 0.000 1.366 27 H CA -1.678 54.390 56.048 0.033 0.000 1.210 27 H CB 0.346 30.138 29.762 0.051 0.000 1.894 27 H HN 0.243 nan 8.280 nan 0.000 0.520 28 P HA 0.189 nan 4.420 nan 0.000 0.271 28 P C -0.812 176.413 177.300 -0.125 0.000 1.226 28 P CA 0.014 63.101 63.100 -0.022 0.000 0.765 28 P CB 0.561 32.299 31.700 0.064 0.000 0.835 29 I N 1.258 121.720 120.570 -0.179 0.000 2.647 29 I HA 0.300 4.469 4.170 -0.001 0.000 0.295 29 I C -0.102 175.960 176.117 -0.092 0.000 1.078 29 I CA -1.391 59.811 61.300 -0.162 0.000 1.048 29 I CB 2.132 39.970 38.000 -0.270 0.000 1.239 29 I HN 0.209 nan 8.210 nan 0.000 0.421 30 E N 4.196 124.363 120.200 -0.055 0.000 2.585 30 E HA 0.068 4.417 4.350 -0.001 0.000 0.252 30 E C -1.245 175.314 176.600 -0.069 0.000 0.981 30 E CA 0.634 57.001 56.400 -0.055 0.000 0.943 30 E CB 0.521 30.200 29.700 -0.035 0.000 0.923 30 E HN 0.533 nan 8.360 nan 0.000 0.486 31 T N 5.425 119.928 114.554 -0.085 0.000 2.879 31 T HA 0.318 4.668 4.350 -0.001 0.000 0.290 31 T C -0.456 174.186 174.700 -0.097 0.000 0.993 31 T CA -0.682 61.365 62.100 -0.088 0.000 0.975 31 T CB 0.616 69.424 68.868 -0.100 0.000 0.981 31 T HN 0.383 nan 8.240 nan 0.000 0.439 32 L N 3.347 124.521 121.223 -0.082 0.000 2.325 32 L HA 0.440 4.779 4.340 -0.001 0.000 0.284 32 L C -0.308 176.507 176.870 -0.092 0.000 1.089 32 L CA -0.576 54.211 54.840 -0.088 0.000 0.836 32 L CB 0.462 42.483 42.059 -0.062 0.000 1.184 32 L HN 0.338 nan 8.230 nan 0.000 0.444 33 V N 2.501 122.338 119.914 -0.128 0.000 2.384 33 V HA 0.138 4.257 4.120 -0.001 0.000 0.287 33 V C -0.020 176.016 176.094 -0.097 0.000 1.020 33 V CA -0.762 61.469 62.300 -0.115 0.000 0.850 33 V CB 1.702 33.434 31.823 -0.152 0.000 0.987 33 V HN 0.634 nan 8.190 nan 0.000 0.436 34 D N 3.138 123.523 120.400 -0.024 0.000 2.458 34 D HA 0.105 4.745 4.640 -0.001 0.000 0.243 34 D C 1.183 177.532 176.300 0.081 0.000 1.146 34 D CA 0.268 54.300 54.000 0.054 0.000 0.877 34 D CB 0.834 41.684 40.800 0.083 0.000 1.176 34 D HN 0.478 nan 8.370 nan 0.000 0.461 35 I N 3.019 123.638 120.570 0.081 0.000 2.493 35 I HA -0.230 3.940 4.170 -0.001 0.000 0.254 35 I C 1.479 177.577 176.117 -0.031 0.000 1.160 35 I CA 0.452 61.731 61.300 -0.034 0.000 1.445 35 I CB -0.270 37.498 38.000 -0.386 0.000 1.086 35 I HN 0.473 nan 8.210 nan 0.000 0.433 36 F N 1.140 121.067 119.950 -0.038 0.000 2.134 36 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 36 F C 2.775 178.601 175.800 0.044 0.000 1.097 36 F CA 1.666 59.692 58.000 0.044 0.000 1.264 36 F CB -0.885 38.163 39.000 0.081 0.000 1.001 36 F HN 0.119 nan 8.300 nan 0.000 0.479 37 Q N 0.360 120.293 119.800 0.222 0.000 2.050 37 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 37 Q C 2.053 178.087 176.000 0.056 0.000 0.980 37 Q CA 1.636 57.504 55.803 0.109 0.000 0.840 37 Q CB -0.087 28.691 28.738 0.067 0.000 0.898 37 Q HN 0.279 nan 8.270 nan 0.000 0.424 38 E N -0.435 119.813 120.200 0.080 0.000 2.204 38 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 38 E C -0.206 176.245 176.600 -0.248 0.000 0.989 38 E CA 0.853 57.261 56.400 0.013 0.000 0.824 38 E CB 0.192 30.058 29.700 0.275 0.000 0.756 38 E HN 0.387 nan 8.360 nan 0.000 0.477 39 Y N -0.381 119.875 120.300 -0.073 0.000 2.787 39 Y HA 0.236 4.785 4.550 -0.001 0.000 0.352 39 Y C -1.776 174.080 175.900 -0.073 0.000 1.027 39 Y CA -2.235 55.793 58.100 -0.120 0.000 1.219 39 Y CB 1.656 39.983 38.460 -0.222 0.000 1.110 39 Y HN -0.049 nan 8.280 nan 0.000 0.614 40 P HA -0.137 nan 4.420 nan 0.000 0.220 40 P C 0.727 178.052 177.300 0.042 0.000 1.148 40 P CA 1.581 64.704 63.100 0.039 0.000 0.803 40 P CB 0.558 32.260 31.700 0.004 0.000 0.782 41 D N 0.542 120.951 120.400 0.015 0.000 2.087 41 D HA -0.121 4.519 4.640 -0.001 0.000 0.210 41 D C 0.713 176.994 176.300 -0.032 0.000 0.973 41 D CA 0.886 54.882 54.000 -0.007 0.000 0.882 41 D CB -1.027 39.755 40.800 -0.030 0.000 1.019 41 D HN 0.248 nan 8.370 nan 0.000 0.450 42 E N 0.979 121.091 120.200 -0.146 0.000 3.836 42 E HA -0.107 4.242 4.350 -0.001 0.000 0.275 42 E C 0.966 177.534 176.600 -0.053 0.000 1.204 42 E CA -0.330 55.854 56.400 -0.361 0.000 1.232 42 E CB -0.181 29.075 29.700 -0.740 0.000 1.048 42 E HN 0.279 nan 8.360 nan 0.000 0.431 43 I N 1.365 121.980 120.570 0.074 0.000 2.852 43 I HA -0.153 4.017 4.170 -0.001 0.000 0.264 43 I C 2.391 178.665 176.117 0.260 0.000 1.179 43 I CA 0.834 62.273 61.300 0.232 0.000 1.480 43 I CB -0.357 37.788 38.000 0.241 0.000 1.111 43 I HN 0.366 nan 8.210 nan 0.000 0.441 44 E N 0.492 120.804 120.200 0.186 0.000 2.216 44 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 44 E C 0.613 177.310 176.600 0.161 0.000 0.988 44 E CA 0.310 56.808 56.400 0.162 0.000 0.834 44 E CB -0.662 29.102 29.700 0.108 0.000 0.772 44 E HN 0.209 nan 8.360 nan 0.000 0.479 45 Y N 0.883 121.109 120.300 -0.123 0.000 2.469 45 Y HA 0.150 4.700 4.550 -0.001 0.000 0.353 45 Y C 1.069 176.734 175.900 -0.392 0.000 1.269 45 Y CA -0.151 57.733 58.100 -0.360 0.000 1.504 45 Y CB 0.329 38.412 38.460 -0.630 0.000 1.369 45 Y HN -0.087 nan 8.280 nan 0.000 0.654 46 I N 1.833 122.147 120.570 -0.426 0.000 2.533 46 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 46 I C -1.298 174.541 176.117 -0.465 0.000 1.056 46 I CA -0.583 60.581 61.300 -0.228 0.000 1.057 46 I CB 1.458 39.410 38.000 -0.080 0.000 1.240 46 I HN 0.258 nan 8.210 nan 0.000 0.423 47 F N 4.148 124.120 119.950 0.037 0.000 2.561 47 F HA 0.623 5.149 4.527 -0.001 0.000 0.321 47 F C -0.195 175.654 175.800 0.081 0.000 1.065 47 F CA -0.803 57.215 58.000 0.030 0.000 0.934 47 F CB 2.026 41.011 39.000 -0.025 0.000 1.215 47 F HN 0.142 nan 8.300 nan 0.000 0.471 48 K N 2.877 123.431 120.400 0.257 0.000 2.619 48 K HA 0.302 4.621 4.320 -0.001 0.000 0.251 48 K C -2.906 173.776 176.600 0.136 0.000 0.987 48 K CA -1.741 54.644 56.287 0.164 0.000 0.844 48 K CB 2.443 35.004 32.500 0.102 0.000 1.237 48 K HN 0.226 nan 8.250 nan 0.000 0.447 49 P HA -0.003 nan 4.420 nan 0.000 0.272 49 P C 0.351 177.746 177.300 0.159 0.000 1.240 49 P CA -0.242 62.922 63.100 0.106 0.000 0.791 49 P CB 1.067 32.800 31.700 0.054 0.000 0.978 50 S N -0.582 115.226 115.700 0.180 0.000 2.522 50 S HA 0.032 4.501 4.470 -0.001 0.000 0.227 50 S C 1.054 175.755 174.600 0.167 0.000 0.986 50 S CA 0.051 58.419 58.200 0.280 0.000 0.929 50 S CB -1.212 62.191 63.200 0.337 0.000 0.769 50 S HN 0.731 nan 8.310 nan 0.000 0.529 51 C N 0.393 119.725 119.300 0.053 0.000 2.898 51 C HA 0.950 5.409 4.460 -0.001 0.000 0.304 51 C C -0.424 174.489 174.990 -0.129 0.000 1.237 51 C CA -0.842 58.151 59.018 -0.041 0.000 1.529 51 C CB 1.195 28.921 27.740 -0.025 0.000 2.021 51 C HN 0.481 nan 8.230 nan 0.000 0.474 52 V N -1.747 118.010 119.914 -0.262 0.000 2.864 52 V HA 0.902 5.021 4.120 -0.001 0.000 0.314 52 V C -2.830 173.113 176.094 -0.253 0.000 1.073 52 V CA -2.053 60.054 62.300 -0.321 0.000 0.956 52 V CB 1.894 33.313 31.823 -0.672 0.000 1.023 52 V HN 0.918 nan 8.190 nan 0.000 0.435 53 P HA 0.515 nan 4.420 nan 0.000 0.291 53 P C -1.168 176.046 177.300 -0.143 0.000 1.340 53 P CA -0.138 62.883 63.100 -0.131 0.000 0.799 53 P CB 1.023 32.673 31.700 -0.083 0.000 0.917 54 L N 3.860 124.994 121.223 -0.148 0.000 2.381 54 L HA 0.513 4.852 4.340 -0.001 0.000 0.268 54 L C 0.559 177.357 176.870 -0.120 0.000 0.997 54 L CA -1.247 53.509 54.840 -0.141 0.000 0.818 54 L CB 2.045 43.993 42.059 -0.184 0.000 1.310 54 L HN 0.169 nan 8.230 nan 0.000 0.416 55 M N 3.429 122.973 119.600 -0.094 0.000 2.184 55 M HA 0.314 4.793 4.480 -0.001 0.000 0.351 55 M C -0.361 175.860 176.300 -0.131 0.000 1.395 55 M CA 0.260 55.517 55.300 -0.071 0.000 1.117 55 M CB 0.197 32.787 32.600 -0.017 0.000 1.708 55 M HN 0.402 nan 8.290 nan 0.000 0.468 56 R N 1.474 121.908 120.500 -0.109 0.000 2.698 56 R HA 0.679 5.019 4.340 -0.001 0.000 0.275 56 R C -0.868 175.485 176.300 0.088 0.000 1.001 56 R CA -0.892 55.145 56.100 -0.105 0.000 0.896 56 R CB 1.577 31.761 30.300 -0.194 0.000 1.218 56 R HN 0.752 nan 8.270 nan 0.000 0.462 57 A N 0.863 123.901 122.820 0.364 0.000 2.511 57 A HA 0.556 4.876 4.320 -0.001 0.000 0.242 57 A C 0.397 177.968 177.584 -0.022 0.000 1.069 57 A CA 0.887 52.976 52.037 0.086 0.000 0.763 57 A CB 0.145 19.156 19.000 0.019 0.000 1.001 57 A HN 0.740 nan 8.150 nan 0.000 0.498 58 G N -0.563 108.165 108.800 -0.121 0.000 2.649 58 G HA2 0.818 4.777 3.960 -0.001 0.000 0.290 58 G HA3 0.818 4.777 3.960 -0.001 0.000 0.290 58 G C -0.073 174.736 174.900 -0.152 0.000 1.426 58 G CA 0.259 45.277 45.100 -0.137 0.000 0.794 58 G HN 2.471 nan 8.290 nan 0.000 0.483 59 G N -1.950 106.784 108.800 -0.110 0.000 2.610 59 G HA2 0.366 4.325 3.960 -0.001 0.000 0.304 59 G HA3 0.366 4.325 3.960 -0.001 0.000 0.304 59 G C 0.157 174.978 174.900 -0.131 0.000 1.309 59 G CA 0.219 45.267 45.100 -0.087 0.000 0.906 59 G HN 2.354 nan 8.290 nan 0.000 0.521 60 C N -2.531 116.664 119.300 -0.175 0.000 2.719 60 C HA 0.795 5.254 4.460 -0.001 0.000 0.327 60 C C 1.439 176.192 174.990 -0.395 0.000 1.238 60 C CA -0.105 58.787 59.018 -0.209 0.000 1.727 60 C CB 1.066 28.741 27.740 -0.108 0.000 2.256 60 C HN 1.250 nan 8.230 nan 0.000 0.489 61 c N 0.824 119.250 118.600 -0.289 0.000 2.912 61 c HA 0.229 4.798 4.570 -0.001 0.000 0.274 61 c C 1.028 175.083 174.090 -0.059 0.000 1.248 61 c CA -0.046 56.106 56.329 -0.296 0.000 1.694 61 c CB -1.805 40.590 42.510 -0.192 0.000 2.024 61 c HN 0.999 nan 8.230 nan 0.000 0.605 62 N N 1.703 120.399 118.700 -0.007 0.000 2.693 62 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 62 N C -0.740 174.830 175.510 0.099 0.000 1.119 62 N CA 1.789 54.896 53.050 0.096 0.000 0.717 62 N CB -0.963 37.657 38.487 0.221 0.000 1.071 62 N HN 0.667 nan 8.380 nan 0.000 0.555 63 D N -0.268 120.164 120.400 0.054 0.000 2.891 63 D HA 0.140 4.780 4.640 -0.001 0.000 0.224 63 D C 0.641 176.957 176.300 0.027 0.000 1.321 63 D CA -0.346 53.687 54.000 0.053 0.000 0.929 63 D CB 1.024 41.864 40.800 0.067 0.000 1.551 63 D HN -0.230 nan 8.370 nan 0.000 0.574 64 E N 1.839 122.055 120.200 0.026 0.000 2.331 64 E HA -0.075 4.274 4.350 -0.001 0.000 0.199 64 E C 1.618 178.224 176.600 0.010 0.000 1.008 64 E CA 0.845 57.254 56.400 0.015 0.000 0.843 64 E CB 0.049 29.759 29.700 0.016 0.000 0.761 64 E HN 0.640 nan 8.360 nan 0.000 0.507 65 G N -0.222 108.586 108.800 0.014 0.000 2.838 65 G HA2 0.160 4.120 3.960 -0.001 0.000 0.210 65 G HA3 0.160 4.120 3.960 -0.001 0.000 0.210 65 G C 0.630 175.533 174.900 0.005 0.000 1.153 65 G CA -0.158 44.948 45.100 0.010 0.000 0.778 65 G HN 0.072 nan 8.290 nan 0.000 0.539 66 L N 0.553 121.777 121.223 0.002 0.000 2.330 66 L HA 0.653 4.992 4.340 -0.001 0.000 0.271 66 L C -0.343 176.506 176.870 -0.035 0.000 1.013 66 L CA -1.042 53.792 54.840 -0.010 0.000 0.816 66 L CB 1.984 44.043 42.059 0.000 0.000 1.287 66 L HN 0.254 nan 8.230 nan 0.000 0.435 67 E N 0.323 120.496 120.200 -0.045 0.000 2.343 67 E HA 0.372 4.722 4.350 -0.001 0.000 0.270 67 E C -1.574 174.977 176.600 -0.081 0.000 0.895 67 E CA -0.912 55.451 56.400 -0.061 0.000 0.767 67 E CB 2.079 31.753 29.700 -0.044 0.000 1.248 67 E HN 0.490 nan 8.360 nan 0.000 0.440 68 c N 3.018 121.558 118.600 -0.101 0.000 2.349 68 c HA 0.555 5.124 4.570 -0.001 0.000 0.348 68 c C -0.345 173.692 174.090 -0.088 0.000 1.223 68 c CA 0.039 56.301 56.329 -0.113 0.000 1.746 68 c CB -1.191 41.236 42.510 -0.139 0.000 2.360 68 c HN 0.490 nan 8.230 nan 0.000 0.533 69 V N 8.772 128.632 119.914 -0.090 0.000 2.962 69 V HA 0.601 4.721 4.120 -0.001 0.000 0.313 69 V C -2.088 173.904 176.094 -0.170 0.000 1.099 69 V CA -1.433 60.798 62.300 -0.114 0.000 0.971 69 V CB 2.336 34.106 31.823 -0.088 0.000 1.028 69 V HN 0.710 nan 8.190 nan 0.000 0.430 70 P HA 0.194 nan 4.420 nan 0.000 0.275 70 P C 0.136 177.310 177.300 -0.210 0.000 1.227 70 P CA 0.108 62.956 63.100 -0.421 0.000 0.781 70 P CB 1.232 32.347 31.700 -0.974 0.000 0.906 71 T N -1.782 112.694 114.554 -0.130 0.000 2.958 71 T HA 0.181 4.530 4.350 -0.001 0.000 0.256 71 T C 0.260 174.935 174.700 -0.042 0.000 0.983 71 T CA -0.012 62.047 62.100 -0.068 0.000 0.924 71 T CB 0.243 69.089 68.868 -0.036 0.000 1.136 71 T HN 0.501 nan 8.240 nan 0.000 0.506 72 E N 0.739 120.918 120.200 -0.034 0.000 2.317 72 E HA 0.336 4.685 4.350 -0.001 0.000 0.270 72 E C -1.189 175.421 176.600 0.017 0.000 0.899 72 E CA -0.378 56.020 56.400 -0.004 0.000 0.814 72 E CB 1.578 31.282 29.700 0.007 0.000 1.296 72 E HN 0.416 nan 8.360 nan 0.000 0.404 73 E N 1.309 121.526 120.200 0.029 0.000 2.601 73 E HA 0.691 5.040 4.350 -0.001 0.000 0.250 73 E C -0.863 175.773 176.600 0.060 0.000 1.099 73 E CA -0.834 55.611 56.400 0.076 0.000 0.968 73 E CB 1.673 31.427 29.700 0.089 0.000 1.290 73 E HN 0.480 nan 8.360 nan 0.000 0.505 74 S N -0.063 115.678 115.700 0.068 0.000 2.744 74 S HA 0.148 4.617 4.470 -0.001 0.000 0.284 74 S C -1.757 172.875 174.600 0.053 0.000 0.979 74 S CA -1.004 57.226 58.200 0.049 0.000 0.870 74 S CB -0.071 63.154 63.200 0.043 0.000 1.094 74 S HN 0.476 nan 8.310 nan 0.000 0.458 75 N N 0.584 119.310 118.700 0.044 0.000 2.509 75 N HA 0.739 5.478 4.740 -0.001 0.000 0.287 75 N C -0.767 174.779 175.510 0.061 0.000 1.121 75 N CA -0.605 52.476 53.050 0.053 0.000 0.977 75 N CB 1.509 40.016 38.487 0.034 0.000 1.167 75 N HN 0.724 nan 8.380 nan 0.000 0.476 76 I N 0.318 120.944 120.570 0.093 0.000 2.545 76 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 76 I C -0.995 175.205 176.117 0.138 0.000 1.040 76 I CA -0.414 60.945 61.300 0.099 0.000 1.068 76 I CB 1.503 39.560 38.000 0.095 0.000 1.251 76 I HN 0.420 nan 8.210 nan 0.000 0.424 77 T N 8.169 122.784 114.554 0.103 0.000 2.794 77 T HA 0.606 4.956 4.350 -0.001 0.000 0.280 77 T C -0.335 174.438 174.700 0.122 0.000 0.987 77 T CA -0.498 61.662 62.100 0.101 0.000 0.993 77 T CB 1.176 70.075 68.868 0.051 0.000 0.939 77 T HN 0.465 nan 8.240 nan 0.000 0.449 78 M N 1.973 121.673 119.600 0.167 0.000 2.619 78 M HA 0.419 4.898 4.480 -0.001 0.000 0.297 78 M C -0.543 175.833 176.300 0.126 0.000 1.229 78 M CA -1.009 54.382 55.300 0.152 0.000 0.860 78 M CB 2.329 35.046 32.600 0.195 0.000 1.741 78 M HN 0.367 nan 8.290 nan 0.000 0.462 79 Q N 1.766 121.623 119.800 0.096 0.000 2.337 79 Q HA 0.492 4.831 4.340 -0.001 0.000 0.255 79 Q C -1.411 174.650 176.000 0.102 0.000 0.997 79 Q CA -0.181 55.671 55.803 0.082 0.000 0.925 79 Q CB 0.739 29.512 28.738 0.059 0.000 1.212 79 Q HN 0.372 nan 8.270 nan 0.000 0.436 80 I N 2.769 123.413 120.570 0.123 0.000 2.389 80 I HA 0.200 4.369 4.170 -0.001 0.000 0.288 80 I C -0.308 175.890 176.117 0.134 0.000 0.999 80 I CA -0.481 60.914 61.300 0.158 0.000 1.129 80 I CB 1.528 39.677 38.000 0.249 0.000 1.288 80 I HN 0.489 nan 8.210 nan 0.000 0.444 81 M N 6.714 126.377 119.600 0.104 0.000 2.429 81 M HA 0.165 4.644 4.480 -0.001 0.000 0.334 81 M C 0.262 176.589 176.300 0.046 0.000 1.560 81 M CA 0.249 55.584 55.300 0.058 0.000 1.291 81 M CB -0.753 31.866 32.600 0.031 0.000 1.754 81 M HN 0.556 nan 8.290 nan 0.000 0.456 82 R N 3.179 123.679 120.500 0.000 0.000 2.668 82 R HA 0.870 5.209 4.340 -0.001 0.000 0.279 82 R C -0.961 175.203 176.300 -0.226 0.000 0.976 82 R CA -0.777 55.226 56.100 -0.162 0.000 0.978 82 R CB 1.506 31.719 30.300 -0.146 0.000 1.133 82 R HN 0.585 nan 8.270 nan 0.000 0.484 83 I N 2.542 122.888 120.570 -0.373 0.000 2.495 83 I HA 0.223 4.393 4.170 -0.001 0.000 0.277 83 I C -0.633 175.167 176.117 -0.529 0.000 1.045 83 I CA -0.862 60.244 61.300 -0.322 0.000 1.135 83 I CB 1.705 39.587 38.000 -0.197 0.000 1.241 83 I HN 0.551 nan 8.210 nan 0.000 0.469 84 K N 6.513 126.513 120.400 -0.667 0.000 2.378 84 K HA 0.278 4.598 4.320 -0.001 0.000 0.288 84 K C -2.437 173.897 176.600 -0.444 0.000 1.057 84 K CA -1.625 54.100 56.287 -0.937 0.000 0.971 84 K CB -0.130 31.872 32.500 -0.829 0.000 0.975 84 K HN 0.154 nan 8.250 nan 0.000 0.475 85 P HA -0.186 nan 4.420 nan 0.000 0.262 85 P C -0.782 176.421 177.300 -0.161 0.000 1.151 85 P CA 0.989 63.934 63.100 -0.258 0.000 0.757 85 P CB 0.037 31.540 31.700 -0.327 0.000 0.754 86 H N -0.911 118.109 119.070 -0.083 0.000 2.936 86 H HA -0.198 4.358 4.556 -0.001 0.000 0.276 86 H C 0.317 175.604 175.328 -0.068 0.000 1.216 86 H CA 0.132 56.144 56.048 -0.061 0.000 1.132 86 H CB -1.293 28.442 29.762 -0.046 0.000 1.303 86 H HN 0.563 nan 8.280 nan 0.000 0.370 87 Q N -0.811 119.003 119.800 0.024 0.000 2.991 87 Q HA 0.563 4.903 4.340 -0.001 0.000 0.322 87 Q C 0.804 176.814 176.000 0.016 0.000 0.978 87 Q CA -0.445 55.350 55.803 -0.013 0.000 0.787 87 Q CB 1.792 30.478 28.738 -0.085 0.000 1.492 87 Q HN 0.185 nan 8.270 nan 0.000 0.498 88 G N -0.006 108.849 108.800 0.091 0.000 2.508 88 G HA2 0.121 4.081 3.960 -0.001 0.000 0.278 88 G HA3 0.121 4.081 3.960 -0.001 0.000 0.278 88 G C -0.649 174.324 174.900 0.122 0.000 1.389 88 G CA 0.008 45.223 45.100 0.191 0.000 1.050 88 G HN 0.251 nan 8.290 nan 0.000 0.522 89 Q N 0.641 120.413 119.800 -0.047 0.000 2.721 89 Q HA 0.220 4.559 4.340 -0.001 0.000 0.257 89 Q C -1.151 174.711 176.000 -0.230 0.000 1.070 89 Q CA -0.355 55.384 55.803 -0.107 0.000 0.910 89 Q CB 0.088 28.753 28.738 -0.122 0.000 1.163 89 Q HN 0.576 nan 8.270 nan 0.000 0.501 90 H N 1.009 120.041 119.070 -0.063 0.000 2.459 90 H HA 0.311 4.866 4.556 -0.001 0.000 0.332 90 H C -0.020 175.291 175.328 -0.028 0.000 1.094 90 H CA -0.754 55.269 56.048 -0.042 0.000 1.224 90 H CB 1.317 31.053 29.762 -0.043 0.000 1.449 90 H HN 0.425 nan 8.280 nan 0.000 0.484 91 I N 1.819 122.436 120.570 0.078 0.000 3.003 91 I HA 0.271 4.440 4.170 -0.001 0.000 0.294 91 I C 0.841 177.002 176.117 0.074 0.000 1.237 91 I CA 1.194 62.532 61.300 0.062 0.000 1.417 91 I CB 0.182 38.209 38.000 0.046 0.000 1.340 91 I HN 0.804 nan 8.210 nan 0.000 0.594 92 G N 5.416 114.255 108.800 0.065 0.000 2.720 92 G HA2 0.433 4.392 3.960 -0.001 0.000 0.295 92 G HA3 0.433 4.392 3.960 -0.001 0.000 0.295 92 G C -1.669 173.259 174.900 0.046 0.000 1.437 92 G CA -0.716 44.414 45.100 0.051 0.000 0.886 92 G HN 0.556 nan 8.290 nan 0.000 0.509 93 E N 0.982 121.197 120.200 0.025 0.000 2.167 93 E HA 0.426 4.776 4.350 -0.001 0.000 0.284 93 E C -0.230 176.354 176.600 -0.027 0.000 1.016 93 E CA -0.083 56.327 56.400 0.017 0.000 0.817 93 E CB 1.654 31.364 29.700 0.016 0.000 1.080 93 E HN 0.323 nan 8.360 nan 0.000 0.397 94 M N 1.326 120.895 119.600 -0.052 0.000 2.528 94 M HA 0.325 4.805 4.480 -0.001 0.000 0.321 94 M C -0.327 175.820 176.300 -0.256 0.000 1.153 94 M CA -0.664 54.496 55.300 -0.234 0.000 0.951 94 M CB 2.275 34.619 32.600 -0.426 0.000 1.705 94 M HN 0.259 nan 8.290 nan 0.000 0.451 95 S N 1.571 117.091 115.700 -0.300 0.000 2.462 95 S HA 0.732 5.201 4.470 -0.001 0.000 0.294 95 S C -1.280 173.128 174.600 -0.319 0.000 1.144 95 S CA -0.454 57.640 58.200 -0.176 0.000 1.088 95 S CB 0.495 63.658 63.200 -0.062 0.000 1.009 95 S HN 0.380 nan 8.310 nan 0.000 0.484 96 F N 1.905 121.891 119.950 0.060 0.000 2.551 96 F HA 0.495 5.021 4.527 -0.001 0.000 0.316 96 F C -0.223 175.566 175.800 -0.018 0.000 1.089 96 F CA -1.035 56.980 58.000 0.026 0.000 0.915 96 F CB 1.184 40.192 39.000 0.014 0.000 1.186 96 F HN 0.320 nan 8.300 nan 0.000 0.456 97 L N 3.344 124.652 121.223 0.143 0.000 2.361 97 L HA 0.320 4.659 4.340 -0.001 0.000 0.278 97 L C -0.418 176.449 176.870 -0.004 0.000 1.113 97 L CA 0.501 55.373 54.840 0.053 0.000 0.849 97 L CB 0.273 42.344 42.059 0.021 0.000 1.155 97 L HN 0.598 nan 8.230 nan 0.000 0.452 98 Q N 3.213 123.022 119.800 0.015 0.000 2.351 98 Q HA 0.387 4.726 4.340 -0.001 0.000 0.273 98 Q C -1.283 174.771 176.000 0.091 0.000 1.077 98 Q CA -0.807 54.976 55.803 -0.033 0.000 0.843 98 Q CB 1.827 30.572 28.738 0.013 0.000 1.367 98 Q HN 0.676 nan 8.270 nan 0.000 0.449 99 H N 1.461 120.531 119.070 -0.001 0.000 2.638 99 H HA 0.183 4.739 4.556 -0.001 0.000 0.303 99 H C -0.045 175.285 175.328 0.002 0.000 1.034 99 H CA -0.469 55.576 56.048 -0.004 0.000 1.225 99 H CB 0.938 30.689 29.762 -0.017 0.000 1.394 99 H HN 0.629 nan 8.280 nan 0.000 0.477 100 N N 2.144 120.917 118.700 0.121 0.000 2.216 100 N HA -0.044 4.695 4.740 -0.001 0.000 0.183 100 N C -0.264 175.283 175.510 0.062 0.000 1.017 100 N CA 1.047 54.141 53.050 0.073 0.000 0.861 100 N CB 0.451 38.968 38.487 0.051 0.000 0.986 100 N HN 0.411 nan 8.380 nan 0.000 0.428 101 K N -0.489 119.940 120.400 0.047 0.000 2.498 101 K HA 0.727 5.046 4.320 -0.001 0.000 0.254 101 K C -1.684 174.919 176.600 0.004 0.000 0.933 101 K CA -0.747 55.560 56.287 0.033 0.000 0.806 101 K CB 2.680 35.194 32.500 0.023 0.000 1.301 101 K HN -0.012 nan 8.250 nan 0.000 0.432 102 A N 2.308 125.141 122.820 0.020 0.000 2.455 102 A HA 0.598 4.918 4.320 -0.001 0.000 0.300 102 A C -1.407 176.196 177.584 0.032 0.000 1.040 102 A CA -0.660 51.371 52.037 -0.010 0.000 0.697 102 A CB 1.393 20.381 19.000 -0.019 0.000 1.265 102 A HN 0.834 nan 8.150 nan 0.000 0.407 103 E N 0.333 120.539 120.200 0.010 0.000 2.433 103 E HA 0.544 4.893 4.350 -0.001 0.000 0.278 103 E C -1.148 175.459 176.600 0.011 0.000 0.976 103 E CA -0.807 55.627 56.400 0.055 0.000 0.793 103 E CB 1.359 31.099 29.700 0.067 0.000 1.311 103 E HN 0.534 nan 8.360 nan 0.000 0.460 104 c N 1.575 120.199 118.600 0.039 0.000 2.585 104 c HA 0.514 5.084 4.570 -0.001 0.000 0.406 104 c C -0.059 174.039 174.090 0.013 0.000 1.312 104 c CA -0.296 56.022 56.329 -0.018 0.000 1.924 104 c CB -0.656 41.846 42.510 -0.013 0.000 2.578 104 c HN 0.434 nan 8.230 nan 0.000 0.580 105 R N 2.514 123.008 120.500 -0.011 0.000 2.744 105 R HA 0.421 4.761 4.340 -0.001 0.000 0.279 105 R C -2.916 173.380 176.300 -0.007 0.000 0.977 105 R CA -2.521 53.576 56.100 -0.004 0.000 0.906 105 R CB 1.186 31.477 30.300 -0.015 0.000 1.197 105 R HN 0.308 nan 8.270 nan 0.000 0.463 106 P HA -0.054 nan 4.420 nan 0.000 0.258 106 P C -0.011 177.285 177.300 -0.007 0.000 1.172 106 P CA 0.471 63.571 63.100 0.000 0.000 0.762 106 P CB 0.375 32.076 31.700 0.003 0.000 0.764 107 K N 0.000 120.395 120.400 -0.008 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 107 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543