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 3ag2_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 1.776 124.594 122.820 -0.003 0.000 2.462 3 A HA 0.658 4.978 4.320 0.000 0.000 0.243 3 A C 0.079 177.661 177.584 -0.004 0.000 1.076 3 A CA -0.437 51.598 52.037 -0.003 0.000 0.773 3 A CB -0.185 18.813 19.000 -0.003 0.000 1.010 3 A HN 0.789 nan 8.150 nan 0.000 0.493 4 L N 2.044 123.265 121.223 -0.004 0.000 2.276 4 L HA 0.490 4.830 4.340 0.000 0.000 0.286 4 L C 0.871 177.738 176.870 -0.005 0.000 1.061 4 L CA -0.377 54.461 54.840 -0.005 0.000 0.807 4 L CB 1.248 43.305 42.059 -0.005 0.000 1.177 4 L HN 0.822 nan 8.230 nan 0.000 0.429 5 A N 3.977 126.794 122.820 -0.005 0.000 2.407 5 A HA 0.188 4.508 4.320 0.000 0.000 0.248 5 A C 0.122 177.703 177.584 -0.006 0.000 1.082 5 A CA -0.377 51.657 52.037 -0.005 0.000 0.785 5 A CB 0.309 19.306 19.000 -0.006 0.000 1.020 5 A HN 0.741 nan 8.150 nan 0.000 0.489 6 K N 2.290 122.687 120.400 -0.006 0.000 2.412 6 K HA 0.243 4.563 4.320 0.000 0.000 0.284 6 K C -2.072 174.523 176.600 -0.007 0.000 1.046 6 K CA -0.913 55.370 56.287 -0.006 0.000 0.999 6 K CB 0.182 32.679 32.500 -0.005 0.000 0.941 6 K HN 0.593 nan 8.250 nan 0.000 0.474 7 P HA 0.125 nan 4.420 nan 0.000 0.283 7 P C -1.072 176.222 177.300 -0.010 0.000 1.271 7 P CA -0.715 62.378 63.100 -0.010 0.000 0.841 7 P CB 0.810 32.503 31.700 -0.012 0.000 1.122 8 Q N 0.899 120.692 119.800 -0.012 0.000 2.269 8 Q HA 0.034 4.374 4.340 0.000 0.000 0.300 8 Q C 0.375 176.369 176.000 -0.009 0.000 1.070 8 Q CA 1.028 56.824 55.803 -0.010 0.000 0.957 8 Q CB 0.562 29.293 28.738 -0.013 0.000 1.131 8 Q HN 0.491 nan 8.270 nan 0.000 0.377 9 M N 2.640 122.236 119.600 -0.006 0.000 2.300 9 M HA 0.179 4.659 4.480 0.000 0.000 0.313 9 M C -0.159 176.140 176.300 -0.003 0.000 0.988 9 M CA 0.242 55.539 55.300 -0.005 0.000 1.012 9 M CB 0.856 33.454 32.600 -0.004 0.000 1.586 9 M HN 0.207 nan 8.290 nan 0.000 0.562 10 R N 0.145 120.644 120.500 -0.002 0.000 2.637 10 R HA 0.616 4.956 4.340 0.000 0.000 0.291 10 R C 0.621 176.922 176.300 0.002 0.000 0.963 10 R CA -0.394 55.706 56.100 0.000 0.000 0.901 10 R CB 1.313 31.613 30.300 0.000 0.000 1.160 10 R HN 0.244 nan 8.270 nan 0.000 0.457 11 G N 1.965 110.767 108.800 0.005 0.000 2.273 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 11 G C 0.564 175.470 174.900 0.011 0.000 1.047 11 G CA 0.243 45.348 45.100 0.009 0.000 0.869 11 G HN 0.594 nan 8.290 nan 0.000 0.502 12 L N -1.334 119.894 121.223 0.008 0.000 2.141 12 L HA -0.007 4.333 4.340 0.000 0.000 0.209 12 L C 2.799 179.682 176.870 0.022 0.000 1.094 12 L CA 1.405 56.250 54.840 0.009 0.000 0.763 12 L CB -0.400 41.661 42.059 0.003 0.000 0.908 12 L HN 0.407 nan 8.230 nan 0.000 0.437 13 L N 0.171 121.408 121.223 0.023 0.000 2.109 13 L HA -0.053 4.287 4.340 0.000 0.000 0.207 13 L C 2.629 179.527 176.870 0.046 0.000 1.086 13 L CA 1.726 56.586 54.840 0.033 0.000 0.760 13 L CB -0.478 41.595 42.059 0.024 0.000 0.910 13 L HN 0.114 nan 8.230 nan 0.000 0.437 14 A N -0.504 122.338 122.820 0.037 0.000 1.930 14 A HA -0.210 4.110 4.320 0.000 0.000 0.217 14 A C 2.501 180.118 177.584 0.055 0.000 1.175 14 A CA 1.623 53.684 52.037 0.040 0.000 0.627 14 A CB -0.584 18.431 19.000 0.026 0.000 0.815 14 A HN 0.478 nan 8.150 nan 0.000 0.443 15 R N -0.594 119.935 120.500 0.049 0.000 2.066 15 R HA -0.111 4.229 4.340 0.000 0.000 0.232 15 R C 2.470 178.830 176.300 0.099 0.000 1.131 15 R CA 1.538 57.672 56.100 0.056 0.000 0.955 15 R CB -0.284 30.030 30.300 0.024 0.000 0.851 15 R HN 0.533 nan 8.270 nan 0.000 0.432 16 R N 0.361 120.926 120.500 0.108 0.000 2.083 16 R HA -0.185 4.155 4.340 0.000 0.000 0.237 16 R C 2.309 178.792 176.300 0.304 0.000 1.137 16 R CA 1.772 57.996 56.100 0.207 0.000 0.951 16 R CB -0.391 30.009 30.300 0.168 0.000 0.851 16 R HN 0.251 nan 8.270 nan 0.000 0.434 17 L N 1.115 122.449 121.223 0.185 0.000 2.017 17 L HA -0.148 4.192 4.340 0.000 0.000 0.208 17 L C 2.286 179.242 176.870 0.142 0.000 1.073 17 L CA 1.733 56.666 54.840 0.156 0.000 0.745 17 L CB -0.356 41.756 42.059 0.088 0.000 0.894 17 L HN 0.086 nan 8.230 nan 0.000 0.432 18 R N -1.440 119.128 120.500 0.114 0.000 2.091 18 R HA -0.209 4.131 4.340 0.000 0.000 0.238 18 R C 2.308 178.651 176.300 0.072 0.000 1.136 18 R CA 1.987 58.133 56.100 0.076 0.000 0.959 18 R CB -0.704 29.636 30.300 0.065 0.000 0.856 18 R HN 0.420 nan 8.270 nan 0.000 0.437 19 F N 0.624 120.546 119.950 -0.046 0.000 2.075 19 F HA -0.222 4.306 4.527 0.000 0.000 0.297 19 F C 1.980 177.666 175.800 -0.189 0.000 1.113 19 F CA 1.864 59.773 58.000 -0.151 0.000 1.218 19 F CB -0.073 38.778 39.000 -0.249 0.000 0.984 19 F HN 0.082 nan 8.300 nan 0.000 0.472 20 H N -0.744 118.374 119.070 0.081 0.000 2.470 20 H HA -0.035 4.521 4.556 0.000 0.000 0.289 20 H C 2.199 177.501 175.328 -0.043 0.000 1.033 20 H CA 1.090 57.129 56.048 -0.016 0.000 1.331 20 H CB -0.002 29.810 29.762 0.083 0.000 1.414 20 H HN 0.178 nan 8.280 nan 0.000 0.545 21 I N 0.109 120.725 120.570 0.077 0.000 2.226 21 I HA -0.211 3.959 4.170 0.000 0.000 0.245 21 I C 2.191 178.317 176.117 0.015 0.000 1.100 21 I CA 0.916 62.244 61.300 0.047 0.000 1.374 21 I CB -0.785 37.236 38.000 0.035 0.000 1.057 21 I HN 0.152 nan 8.210 nan 0.000 0.413 22 V N 1.243 121.120 119.914 -0.062 0.000 2.287 22 V HA -0.230 3.890 4.120 0.000 0.000 0.248 22 V C 2.684 178.750 176.094 -0.046 0.000 1.053 22 V CA 2.155 64.408 62.300 -0.077 0.000 1.027 22 V CB -1.434 30.301 31.823 -0.146 0.000 0.646 22 V HN 0.514 nan 8.190 nan 0.000 0.447 23 G N -0.690 107.985 108.800 -0.208 0.000 2.442 23 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 23 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 23 G C 1.731 176.615 174.900 -0.026 0.000 1.141 23 G CA 1.141 46.134 45.100 -0.179 0.000 0.763 23 G HN 0.631 nan 8.290 nan 0.000 0.554 24 A N 0.409 123.245 122.820 0.026 0.000 1.898 24 A HA 0.127 4.447 4.320 0.000 0.000 0.216 24 A C 2.152 179.785 177.584 0.082 0.000 1.181 24 A CA 1.456 53.523 52.037 0.050 0.000 0.620 24 A CB -0.546 18.490 19.000 0.060 0.000 0.819 24 A HN 0.431 nan 8.150 nan 0.000 0.442 25 F N 0.099 120.031 119.950 -0.031 0.000 2.095 25 F HA -0.256 4.271 4.527 0.000 0.000 0.298 25 F C 2.153 177.947 175.800 -0.010 0.000 1.104 25 F CA 2.161 60.151 58.000 -0.017 0.000 1.232 25 F CB -0.214 38.772 39.000 -0.023 0.000 0.987 25 F HN 0.119 nan 8.300 nan 0.000 0.475 26 M N 0.465 120.121 119.600 0.093 0.000 2.082 26 M HA -0.211 4.269 4.480 0.000 0.000 0.258 26 M C 2.280 178.526 176.300 -0.089 0.000 1.071 26 M CA 1.558 56.843 55.300 -0.025 0.000 1.103 26 M CB -1.614 30.995 32.600 0.015 0.000 1.307 26 M HN 0.087 nan 8.290 nan 0.000 0.409 27 V N -0.581 119.306 119.914 -0.044 0.000 2.469 27 V HA -0.257 3.863 4.120 0.000 0.000 0.251 27 V C 2.401 178.494 176.094 -0.001 0.000 1.064 27 V CA 1.826 64.114 62.300 -0.019 0.000 1.066 27 V CB -0.894 30.921 31.823 -0.014 0.000 0.667 27 V HN 0.452 nan 8.190 nan 0.000 0.461 28 S N -0.394 115.264 115.700 -0.070 0.000 2.387 28 S HA -0.073 4.397 4.470 0.000 0.000 0.226 28 S C 1.812 176.387 174.600 -0.041 0.000 1.026 28 S CA 1.042 59.219 58.200 -0.039 0.000 0.972 28 S CB -0.216 62.906 63.200 -0.130 0.000 0.814 28 S HN 0.378 nan 8.310 nan 0.000 0.477 29 L N 1.685 122.773 121.223 -0.225 0.000 2.072 29 L HA 0.091 4.431 4.340 0.000 0.000 0.205 29 L C 2.430 179.263 176.870 -0.061 0.000 1.079 29 L CA 1.605 56.311 54.840 -0.223 0.000 0.752 29 L CB -1.348 40.485 42.059 -0.376 0.000 0.906 29 L HN 0.355 nan 8.230 nan 0.000 0.436 30 G N -1.466 107.322 108.800 -0.019 0.000 2.421 30 G HA2 -0.357 3.603 3.960 0.000 0.000 0.216 30 G HA3 -0.357 3.603 3.960 0.000 0.000 0.216 30 G C 1.678 176.662 174.900 0.139 0.000 1.171 30 G CA 0.870 45.996 45.100 0.042 0.000 0.775 30 G HN 0.396 nan 8.290 nan 0.000 0.543 31 F N 2.341 122.315 119.950 0.040 0.000 2.069 31 F HA -0.047 4.480 4.527 0.000 0.000 0.298 31 F C 2.901 178.824 175.800 0.205 0.000 1.113 31 F CA 1.821 59.909 58.000 0.148 0.000 1.214 31 F CB -0.258 38.789 39.000 0.079 0.000 0.978 31 F HN 0.245 nan 8.300 nan 0.000 0.474 32 A N -0.352 122.461 122.820 -0.012 0.000 1.892 32 A HA -0.267 4.053 4.320 0.000 0.000 0.218 32 A C 2.184 179.727 177.584 -0.068 0.000 1.188 32 A CA 2.614 54.591 52.037 -0.100 0.000 0.631 32 A CB -1.582 17.400 19.000 -0.030 0.000 0.822 32 A HN 0.484 nan 8.150 nan 0.000 0.447 33 T N -0.997 113.553 114.554 -0.007 0.000 2.684 33 T HA -0.158 4.192 4.350 0.000 0.000 0.267 33 T C 1.590 176.334 174.700 0.072 0.000 1.036 33 T CA 1.759 63.874 62.100 0.025 0.000 1.148 33 T CB -0.417 68.461 68.868 0.018 0.000 0.863 33 T HN 0.537 nan 8.240 nan 0.000 0.436 34 F N 0.707 120.620 119.950 -0.062 0.000 2.075 34 F HA -0.134 4.393 4.527 0.000 0.000 0.297 34 F C 2.139 177.936 175.800 -0.004 0.000 1.113 34 F CA 1.167 59.163 58.000 -0.006 0.000 1.218 34 F CB -0.820 38.170 39.000 -0.017 0.000 0.984 34 F HN 0.221 nan 8.300 nan 0.000 0.472 35 Y N 1.305 121.243 120.300 -0.603 0.000 2.165 35 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 35 Y C 2.008 177.668 175.900 -0.400 0.000 1.155 35 Y CA 1.961 59.638 58.100 -0.705 0.000 1.164 35 Y CB -0.419 37.562 38.460 -0.798 0.000 0.978 35 Y HN -0.007 nan 8.280 nan 0.000 0.513 36 K N -0.607 119.768 120.400 -0.042 0.000 2.668 36 K HA -0.058 4.262 4.320 0.000 0.000 0.204 36 K C 0.199 176.800 176.600 0.002 0.000 1.016 36 K CA 0.666 56.948 56.287 -0.007 0.000 1.131 36 K CB -0.295 32.225 32.500 0.034 0.000 0.891 36 K HN 0.469 nan 8.250 nan 0.000 0.499 37 F N -2.127 117.663 119.950 -0.268 0.000 2.300 37 F HA 0.223 4.750 4.527 0.000 0.000 0.307 37 F C 1.456 177.073 175.800 -0.304 0.000 0.847 37 F CA 0.152 58.022 58.000 -0.217 0.000 1.076 37 F CB -0.129 38.788 39.000 -0.137 0.000 1.075 37 F HN -0.139 nan 8.300 nan 0.000 0.702 38 A N 0.191 122.666 122.820 -0.574 0.000 2.119 38 A HA 0.256 4.576 4.320 0.000 0.000 0.217 38 A C 1.483 178.674 177.584 -0.654 0.000 1.153 38 A CA 2.024 53.621 52.037 -0.733 0.000 0.692 38 A CB -0.569 17.916 19.000 -0.858 0.000 0.799 38 A HN 0.297 nan 8.150 nan 0.000 0.458 39 V N -2.203 117.291 119.914 -0.701 0.000 3.134 39 V HA 0.187 4.307 4.120 0.000 0.000 0.222 39 V C 2.643 178.479 176.094 -0.430 0.000 1.247 39 V CA 0.836 62.744 62.300 -0.654 0.000 1.281 39 V CB -0.652 30.489 31.823 -1.136 0.000 1.169 39 V HN 0.398 nan 8.190 nan 0.000 0.512 40 A N -0.186 122.419 122.820 -0.359 0.000 1.854 40 A HA -0.110 4.210 4.320 0.000 0.000 0.214 40 A C 2.050 179.555 177.584 -0.133 0.000 1.192 40 A CA 1.564 53.503 52.037 -0.164 0.000 0.611 40 A CB -0.421 18.547 19.000 -0.053 0.000 0.832 40 A HN 0.445 nan 8.150 nan 0.000 0.442 41 E N 0.087 120.202 120.200 -0.143 0.000 2.051 41 E HA -0.178 4.172 4.350 0.000 0.000 0.192 41 E C 1.960 178.470 176.600 -0.150 0.000 0.991 41 E CA 1.210 57.544 56.400 -0.110 0.000 0.799 41 E CB -0.370 29.283 29.700 -0.079 0.000 0.748 41 E HN 0.641 nan 8.360 nan 0.000 0.449 42 K N 0.702 120.944 120.400 -0.263 0.000 2.034 42 K HA -0.263 4.057 4.320 0.000 0.000 0.214 42 K C 2.293 178.822 176.600 -0.119 0.000 1.051 42 K CA 1.994 58.130 56.287 -0.252 0.000 0.931 42 K CB -0.091 32.204 32.500 -0.341 0.000 0.715 42 K HN -0.103 nan 8.250 nan 0.000 0.446 43 R N 1.066 121.509 120.500 -0.094 0.000 2.080 43 R HA -0.138 4.202 4.340 0.000 0.000 0.236 43 R C 2.169 178.534 176.300 0.108 0.000 1.137 43 R CA 2.074 58.187 56.100 0.021 0.000 0.943 43 R CB -0.139 30.142 30.300 -0.031 0.000 0.846 43 R HN 0.120 nan 8.270 nan 0.000 0.431 44 K N 0.300 120.714 120.400 0.023 0.000 2.015 44 K HA -0.229 4.091 4.320 0.000 0.000 0.216 44 K C 2.174 178.830 176.600 0.093 0.000 1.052 44 K CA 2.058 58.371 56.287 0.043 0.000 0.937 44 K CB -0.203 32.298 32.500 0.002 0.000 0.719 44 K HN 0.099 nan 8.250 nan 0.000 0.446 45 K N 0.369 120.794 120.400 0.042 0.000 2.009 45 K HA -0.180 4.140 4.320 0.000 0.000 0.210 45 K C 2.131 178.767 176.600 0.059 0.000 1.049 45 K CA 1.466 57.775 56.287 0.037 0.000 0.929 45 K CB -0.239 32.253 32.500 -0.014 0.000 0.714 45 K HN 0.187 nan 8.250 nan 0.000 0.440 46 A N 0.413 123.257 122.820 0.041 0.000 1.927 46 A HA -0.226 4.094 4.320 0.000 0.000 0.220 46 A C 2.041 179.619 177.584 -0.011 0.000 1.185 46 A CA 1.795 53.828 52.037 -0.008 0.000 0.639 46 A CB -0.900 18.064 19.000 -0.059 0.000 0.820 46 A HN 0.445 nan 8.150 nan 0.000 0.451 47 Y N -0.705 119.620 120.300 0.043 0.000 2.243 47 Y HA 0.093 4.643 4.550 0.000 0.000 0.293 47 Y C 2.916 178.953 175.900 0.228 0.000 1.124 47 Y CA 0.752 58.929 58.100 0.129 0.000 1.159 47 Y CB -0.528 38.002 38.460 0.116 0.000 1.008 47 Y HN 0.325 nan 8.280 nan 0.000 0.527 48 A N 0.201 123.194 122.820 0.288 0.000 1.877 48 A HA -0.198 4.122 4.320 0.000 0.000 0.216 48 A C 1.895 179.579 177.584 0.167 0.000 1.186 48 A CA 2.074 54.240 52.037 0.215 0.000 0.620 48 A CB -0.782 18.299 19.000 0.136 0.000 0.822 48 A HN 0.354 nan 8.150 nan 0.000 0.443 49 D N -0.998 119.467 120.400 0.109 0.000 2.104 49 D HA -0.171 4.469 4.640 0.000 0.000 0.194 49 D C 1.621 177.939 176.300 0.030 0.000 0.994 49 D CA 1.431 55.465 54.000 0.057 0.000 0.830 49 D CB -0.518 40.298 40.800 0.026 0.000 0.959 49 D HN 0.496 nan 8.370 nan 0.000 0.452 50 F N -0.037 119.833 119.950 -0.134 0.000 2.134 50 F HA -0.222 4.305 4.527 0.000 0.000 0.299 50 F C 1.852 177.489 175.800 -0.273 0.000 1.097 50 F CA 1.380 59.200 58.000 -0.300 0.000 1.264 50 F CB -0.228 38.427 39.000 -0.574 0.000 1.001 50 F HN -0.028 nan 8.300 nan 0.000 0.479 51 Y N -0.566 119.817 120.300 0.138 0.000 2.482 51 Y HA 0.106 4.656 4.550 0.000 0.000 0.270 51 Y C 2.363 178.317 175.900 0.090 0.000 1.152 51 Y CA 0.263 58.437 58.100 0.123 0.000 1.292 51 Y CB -0.275 38.292 38.460 0.178 0.000 1.070 51 Y HN -0.019 nan 8.280 nan 0.000 0.528 52 R N 0.887 121.478 120.500 0.152 0.000 2.062 52 R HA -0.093 4.247 4.340 0.000 0.000 0.231 52 R C 0.566 176.911 176.300 0.074 0.000 1.136 52 R CA 1.764 57.929 56.100 0.108 0.000 0.948 52 R CB -0.017 30.323 30.300 0.067 0.000 0.845 52 R HN 0.201 nan 8.270 nan 0.000 0.430 53 N N 0.095 118.808 118.700 0.022 0.000 2.321 53 N HA -0.046 4.694 4.740 0.000 0.000 0.242 53 N C -1.074 174.431 175.510 -0.008 0.000 1.141 53 N CA -0.184 52.868 53.050 0.004 0.000 0.864 53 N CB 0.429 38.904 38.487 -0.021 0.000 1.100 53 N HN 0.181 nan 8.380 nan 0.000 0.510 54 Y N 2.242 122.469 120.300 -0.121 0.000 2.620 54 Y HA 0.020 4.570 4.550 0.000 0.000 0.330 54 Y C 0.027 175.904 175.900 -0.039 0.000 1.186 54 Y CA -0.001 57.999 58.100 -0.167 0.000 1.467 54 Y CB 0.407 38.772 38.460 -0.158 0.000 1.262 54 Y HN -0.046 nan 8.280 nan 0.000 0.550 55 D N 3.975 124.008 120.400 -0.612 0.000 2.461 55 D HA 0.126 4.766 4.640 0.000 0.000 0.240 55 D C 0.583 176.445 176.300 -0.731 0.000 1.094 55 D CA 0.097 53.808 54.000 -0.481 0.000 0.868 55 D CB 1.199 41.856 40.800 -0.238 0.000 1.062 55 D HN 0.686 nan 8.370 nan 0.000 0.530 56 S N 3.607 118.919 115.700 -0.647 0.000 2.387 56 S HA -0.133 4.337 4.470 0.000 0.000 0.226 56 S C 1.897 176.455 174.600 -0.070 0.000 1.026 56 S CA 0.242 58.201 58.200 -0.401 0.000 0.972 56 S CB -0.065 63.103 63.200 -0.054 0.000 0.814 56 S HN 0.408 nan 8.310 nan 0.000 0.477 57 M N 2.056 121.627 119.600 -0.048 0.000 2.117 57 M HA 0.018 4.498 4.480 0.000 0.000 0.262 57 M C 2.321 178.684 176.300 0.104 0.000 1.065 57 M CA 1.621 56.961 55.300 0.066 0.000 1.114 57 M CB -1.123 31.492 32.600 0.025 0.000 1.361 57 M HN 0.512 nan 8.290 nan 0.000 0.408 58 K N -0.018 120.375 120.400 -0.011 0.000 2.097 58 K HA -0.211 4.109 4.320 0.000 0.000 0.205 58 K C 1.700 178.307 176.600 0.013 0.000 1.050 58 K CA 1.724 58.004 56.287 -0.013 0.000 0.938 58 K CB -0.105 32.355 32.500 -0.067 0.000 0.718 58 K HN 0.117 nan 8.250 nan 0.000 0.442 59 D N 0.218 120.620 120.400 0.002 0.000 2.097 59 D HA -0.209 4.431 4.640 0.000 0.000 0.195 59 D C 1.755 178.166 176.300 0.185 0.000 0.989 59 D CA 1.046 55.108 54.000 0.103 0.000 0.827 59 D CB -0.238 40.671 40.800 0.181 0.000 0.966 59 D HN 0.305 nan 8.370 nan 0.000 0.456 60 F N 0.977 120.985 119.950 0.097 0.000 2.102 60 F HA -0.155 4.372 4.527 0.000 0.000 0.298 60 F C 2.238 178.138 175.800 0.167 0.000 1.105 60 F CA 1.448 59.547 58.000 0.164 0.000 1.239 60 F CB -0.074 38.979 39.000 0.087 0.000 0.991 60 F HN -0.134 nan 8.300 nan 0.000 0.474 61 E N 0.807 120.941 120.200 -0.112 0.000 2.118 61 E HA -0.212 4.138 4.350 0.000 0.000 0.195 61 E C 2.032 178.513 176.600 -0.198 0.000 0.992 61 E CA 1.717 57.984 56.400 -0.222 0.000 0.804 61 E CB -0.293 29.399 29.700 -0.014 0.000 0.741 61 E HN 0.580 nan 8.360 nan 0.000 0.458 62 E N -0.629 119.513 120.200 -0.098 0.000 2.085 62 E HA -0.208 4.142 4.350 0.000 0.000 0.194 62 E C 2.064 178.594 176.600 -0.116 0.000 0.994 62 E CA 1.540 57.893 56.400 -0.078 0.000 0.801 62 E CB -0.151 29.532 29.700 -0.028 0.000 0.743 62 E HN 0.331 nan 8.360 nan 0.000 0.453 63 M N -0.167 119.356 119.600 -0.127 0.000 2.200 63 M HA -0.086 4.394 4.480 0.000 0.000 0.265 63 M C 2.431 178.543 176.300 -0.313 0.000 1.066 63 M CA 1.040 56.214 55.300 -0.211 0.000 1.127 63 M CB -0.155 32.332 32.600 -0.188 0.000 1.379 63 M HN -0.025 nan 8.290 nan 0.000 0.420 64 R N 1.159 121.505 120.500 -0.256 0.000 2.080 64 R HA -0.181 4.159 4.340 0.000 0.000 0.236 64 R C 2.041 178.262 176.300 -0.132 0.000 1.137 64 R CA 1.851 57.867 56.100 -0.142 0.000 0.943 64 R CB -0.075 30.011 30.300 -0.357 0.000 0.846 64 R HN 0.215 nan 8.270 nan 0.000 0.431 65 K N -0.301 120.010 120.400 -0.148 0.000 2.074 65 K HA -0.134 4.186 4.320 0.000 0.000 0.209 65 K C 1.848 178.395 176.600 -0.090 0.000 1.048 65 K CA 1.672 57.902 56.287 -0.095 0.000 0.926 65 K CB -0.145 32.306 32.500 -0.081 0.000 0.713 65 K HN 0.284 nan 8.250 nan 0.000 0.444 66 A N -0.138 122.611 122.820 -0.118 0.000 2.209 66 A HA 0.121 4.441 4.320 0.000 0.000 0.212 66 A C 1.356 178.869 177.584 -0.119 0.000 1.158 66 A CA 1.006 52.976 52.037 -0.112 0.000 0.742 66 A CB -0.449 18.477 19.000 -0.124 0.000 0.790 66 A HN 0.447 nan 8.150 nan 0.000 0.472 67 G N -0.220 108.503 108.800 -0.129 0.000 2.137 67 G HA2 -0.305 3.655 3.960 0.000 0.000 0.237 67 G HA3 -0.305 3.655 3.960 0.000 0.000 0.237 67 G C 0.767 175.569 174.900 -0.163 0.000 1.002 67 G CA 0.539 45.576 45.100 -0.104 0.000 0.702 67 G HN 1.253 nan 8.290 nan 0.000 0.515 68 I N -3.345 117.020 120.570 -0.341 0.000 2.761 68 I HA 0.417 4.587 4.170 0.000 0.000 0.261 68 I C 1.139 177.044 176.117 -0.353 0.000 1.198 68 I CA 0.114 61.164 61.300 -0.417 0.000 1.482 68 I CB -0.064 37.604 38.000 -0.552 0.000 1.100 68 I HN 0.084 nan 8.210 nan 0.000 0.445 69 F N 1.522 121.483 119.950 0.018 0.000 2.385 69 F HA 0.282 4.809 4.527 0.000 0.000 0.336 69 F C 1.631 177.456 175.800 0.042 0.000 1.100 69 F CA -0.477 57.553 58.000 0.051 0.000 1.116 69 F CB 1.210 40.267 39.000 0.096 0.000 1.166 69 F HN -0.037 nan 8.300 nan 0.000 0.511 70 Q N 1.033 121.006 119.800 0.287 0.000 2.187 70 Q HA -0.119 4.221 4.340 0.000 0.000 0.199 70 Q C 1.739 177.825 176.000 0.143 0.000 0.957 70 Q CA 1.637 57.537 55.803 0.162 0.000 0.857 70 Q CB 0.155 28.968 28.738 0.125 0.000 0.929 70 Q HN 0.782 nan 8.270 nan 0.000 0.453 71 S N -1.345 114.449 115.700 0.156 0.000 2.535 71 S HA 0.395 4.865 4.470 0.000 0.000 0.214 71 S C 0.408 175.064 174.600 0.093 0.000 0.980 71 S CA 0.021 58.273 58.200 0.087 0.000 0.907 71 S CB 1.003 64.222 63.200 0.032 0.000 0.790 71 S HN 0.317 nan 8.310 nan 0.000 0.510 72 A N 1.703 124.624 122.820 0.168 0.000 2.984 72 A HA 0.589 4.909 4.320 0.000 0.000 0.320 72 A C -0.068 177.643 177.584 0.212 0.000 1.142 72 A CA -0.782 51.367 52.037 0.187 0.000 0.772 72 A CB 0.595 19.741 19.000 0.243 0.000 1.195 72 A HN 0.109 nan 8.150 nan 0.000 0.459 73 K N 0.000 120.480 120.400 0.134 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.345 56.287 0.097 0.000 0.838 73 K CB 0.000 32.539 32.500 0.066 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543