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 3fm7_1_E DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.636 176.600 0.061 0.000 0.988 5 K CA 0.000 56.309 56.287 0.037 0.000 0.838 5 K CB 0.000 32.521 32.500 0.035 0.000 1.064 6 A N 1.037 123.894 122.820 0.062 0.000 2.340 6 A HA 0.561 4.881 4.320 0.000 0.000 0.268 6 A C -0.039 177.601 177.584 0.094 0.000 1.100 6 A CA -0.113 51.985 52.037 0.101 0.000 0.803 6 A CB 0.645 19.672 19.000 0.044 0.000 1.043 6 A HN -0.005 nan 8.150 nan 0.000 0.488 7 V N 4.423 124.427 119.914 0.151 0.000 2.325 7 V HA 0.197 4.317 4.120 0.000 0.000 0.280 7 V C -0.201 175.964 176.094 0.120 0.000 1.016 7 V CA -0.595 61.780 62.300 0.125 0.000 0.818 7 V CB 0.823 32.736 31.823 0.151 0.000 1.019 7 V HN 0.693 nan 8.190 nan 0.000 0.434 8 I N 3.954 124.563 120.570 0.065 0.000 2.683 8 I HA 0.134 4.304 4.170 0.000 0.000 0.286 8 I C 1.023 177.158 176.117 0.030 0.000 1.175 8 I CA 0.463 61.790 61.300 0.046 0.000 1.429 8 I CB 0.636 38.641 38.000 0.008 0.000 1.371 8 I HN 0.639 nan 8.210 nan 0.000 0.569 9 K N 3.707 124.097 120.400 -0.017 0.000 2.350 9 K HA 0.198 4.518 4.320 0.000 0.000 0.196 9 K C 0.166 176.855 176.600 0.147 0.000 1.084 9 K CA 0.476 56.774 56.287 0.019 0.000 0.967 9 K CB 0.464 32.875 32.500 -0.148 0.000 0.950 9 K HN 0.599 nan 8.250 nan 0.000 0.512 10 N N -0.094 118.730 118.700 0.207 0.000 2.600 10 N HA 0.337 5.077 4.740 0.000 0.000 0.272 10 N C -2.206 173.523 175.510 0.365 0.000 1.095 10 N CA -0.176 53.059 53.050 0.309 0.000 0.993 10 N CB 1.884 40.640 38.487 0.448 0.000 1.603 10 N HN 0.023 nan 8.380 nan 0.000 0.526 11 A N 2.319 125.300 122.820 0.269 0.000 2.353 11 A HA 0.565 4.885 4.320 0.000 0.000 0.299 11 A C -1.536 176.172 177.584 0.206 0.000 1.089 11 A CA -0.528 51.638 52.037 0.215 0.000 0.736 11 A CB 1.181 20.244 19.000 0.106 0.000 1.195 11 A HN 0.484 nan 8.150 nan 0.000 0.447 12 D N 2.534 123.087 120.400 0.255 0.000 2.736 12 D HA 0.606 5.246 4.640 0.000 0.000 0.243 12 D C -0.410 175.974 176.300 0.141 0.000 1.304 12 D CA 0.571 54.675 54.000 0.173 0.000 0.934 12 D CB 0.863 41.761 40.800 0.164 0.000 1.382 12 D HN 1.352 nan 8.370 nan 0.000 0.571 13 M N 1.548 121.188 119.600 0.067 0.000 7.304 13 M HA -0.104 4.376 4.480 0.000 0.000 0.135 13 M C -1.224 175.082 176.300 0.010 0.000 0.480 13 M CA 0.121 55.426 55.300 0.007 0.000 1.310 13 M CB -1.160 31.450 32.600 0.018 0.000 0.424 13 M HN 0.043 nan 8.290 nan 0.000 0.584 14 S N -0.907 114.786 115.700 -0.012 0.000 2.787 14 S HA 0.279 4.749 4.470 0.000 0.000 0.255 14 S C 0.612 175.209 174.600 -0.005 0.000 1.051 14 S CA 0.764 58.952 58.200 -0.020 0.000 1.124 14 S CB -0.004 63.164 63.200 -0.053 0.000 1.104 14 S HN 0.771 nan 8.310 nan 0.000 0.623 15 E N 1.578 121.773 120.200 -0.007 0.000 3.989 15 E HA -0.312 4.038 4.350 0.000 0.000 0.213 15 E C 1.092 177.689 176.600 -0.004 0.000 1.243 15 E CA 2.307 58.703 56.400 -0.007 0.000 2.156 15 E CB -1.629 28.073 29.700 0.002 0.000 1.852 15 E HN 0.624 nan 8.360 nan 0.000 0.298 16 E N 0.529 120.736 120.200 0.012 0.000 2.097 16 E HA -0.200 4.150 4.350 0.000 0.000 0.196 16 E C 2.331 178.957 176.600 0.043 0.000 1.000 16 E CA 1.945 58.363 56.400 0.030 0.000 0.804 16 E CB -0.220 29.509 29.700 0.049 0.000 0.740 16 E HN 0.444 nan 8.360 nan 0.000 0.454 17 M N 0.183 119.797 119.600 0.023 0.000 2.236 17 M HA -0.151 4.329 4.480 0.000 0.000 0.266 17 M C 2.189 178.487 176.300 -0.003 0.000 1.070 17 M CA 1.157 56.439 55.300 -0.030 0.000 1.137 17 M CB 0.106 32.603 32.600 -0.172 0.000 1.378 17 M HN 0.031 nan 8.290 nan 0.000 0.426 18 Q N 0.082 119.865 119.800 -0.028 0.000 2.156 18 Q HA -0.292 4.048 4.340 0.000 0.000 0.211 18 Q C 2.112 178.058 176.000 -0.090 0.000 0.995 18 Q CA 1.876 57.638 55.803 -0.068 0.000 0.877 18 Q CB -0.279 28.421 28.738 -0.064 0.000 0.920 18 Q HN 0.530 nan 8.270 nan 0.000 0.416 19 Q N 0.840 120.614 119.800 -0.043 0.000 1.965 19 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 19 Q C 1.589 177.581 176.000 -0.014 0.000 0.981 19 Q CA 1.491 57.268 55.803 -0.043 0.000 0.834 19 Q CB -0.467 28.261 28.738 -0.016 0.000 0.900 19 Q HN 0.310 nan 8.270 nan 0.000 0.426 20 D N -0.086 120.337 120.400 0.039 0.000 2.271 20 D HA -0.158 4.482 4.640 0.000 0.000 0.207 20 D C 1.442 177.865 176.300 0.205 0.000 0.983 20 D CA 1.148 55.185 54.000 0.061 0.000 0.878 20 D CB -0.121 40.682 40.800 0.004 0.000 0.920 20 D HN 0.327 nan 8.370 nan 0.000 0.479 21 A N 0.460 123.415 122.820 0.224 0.000 1.835 21 A HA -0.149 4.171 4.320 0.000 0.000 0.215 21 A C 2.562 180.116 177.584 -0.049 0.000 1.199 21 A CA 1.551 53.661 52.037 0.122 0.000 0.615 21 A CB -0.877 18.045 19.000 -0.131 0.000 0.838 21 A HN 0.133 nan 8.150 nan 0.000 0.444 22 V N 0.760 120.473 119.914 -0.335 0.000 2.255 22 V HA -0.282 3.838 4.120 0.000 0.000 0.247 22 V C 2.292 178.377 176.094 -0.015 0.000 1.051 22 V CA 2.387 64.496 62.300 -0.319 0.000 1.018 22 V CB -1.036 30.586 31.823 -0.336 0.000 0.641 22 V HN 0.490 nan 8.190 nan 0.000 0.445 23 D N -0.049 120.352 120.400 0.002 0.000 2.106 23 D HA -0.190 4.450 4.640 0.000 0.000 0.191 23 D C 2.220 178.582 176.300 0.103 0.000 0.997 23 D CA 2.102 56.127 54.000 0.043 0.000 0.834 23 D CB -0.385 40.430 40.800 0.026 0.000 0.956 23 D HN 0.680 nan 8.370 nan 0.000 0.448 24 C N 0.387 119.775 119.300 0.146 0.000 2.533 24 C HA 0.513 4.973 4.460 0.000 0.000 0.272 24 C C 2.672 177.850 174.990 0.313 0.000 1.371 24 C CA 0.514 59.663 59.018 0.218 0.000 1.758 24 C CB -0.619 27.217 27.740 0.159 0.000 1.972 24 C HN 0.204 nan 8.230 nan 0.000 0.522 25 A N 2.445 125.441 122.820 0.293 0.000 1.849 25 A HA -0.138 4.182 4.320 0.000 0.000 0.217 25 A C 2.388 180.115 177.584 0.237 0.000 1.202 25 A CA 3.245 55.473 52.037 0.317 0.000 0.629 25 A CB -1.751 17.545 19.000 0.494 0.000 0.834 25 A HN 0.674 nan 8.150 nan 0.000 0.447 26 T N -0.490 114.182 114.554 0.197 0.000 2.755 26 T HA -0.319 4.031 4.350 0.000 0.000 0.266 26 T C 1.910 176.669 174.700 0.097 0.000 1.041 26 T CA 2.013 64.191 62.100 0.131 0.000 1.147 26 T CB -0.330 68.594 68.868 0.093 0.000 0.847 26 T HN 0.649 nan 8.240 nan 0.000 0.478 27 Q N 0.455 120.330 119.800 0.126 0.000 2.033 27 Q HA 0.124 4.464 4.340 0.000 0.000 0.196 27 Q C 2.718 178.680 176.000 -0.064 0.000 0.970 27 Q CA 1.002 56.846 55.803 0.068 0.000 0.828 27 Q CB -0.373 28.477 28.738 0.187 0.000 0.895 27 Q HN 0.554 nan 8.270 nan 0.000 0.440 28 A N 0.707 123.517 122.820 -0.016 0.000 1.948 28 A HA -0.232 4.089 4.320 0.000 0.000 0.220 28 A C 1.997 179.590 177.584 0.015 0.000 1.177 28 A CA 1.423 53.406 52.037 -0.090 0.000 0.636 28 A CB -0.877 18.253 19.000 0.217 0.000 0.815 28 A HN 0.467 nan 8.150 nan 0.000 0.449 29 L N 0.102 121.357 121.223 0.054 0.000 2.043 29 L HA -0.224 4.117 4.340 0.000 0.000 0.212 29 L C 2.377 179.253 176.870 0.011 0.000 1.075 29 L CA 2.720 57.591 54.840 0.052 0.000 0.752 29 L CB -0.386 41.714 42.059 0.068 0.000 0.891 29 L HN 0.718 nan 8.230 nan 0.000 0.432 30 E N -2.831 117.352 120.200 -0.029 0.000 2.415 30 E HA -0.029 4.321 4.350 0.000 0.000 0.197 30 E C 1.856 178.381 176.600 -0.125 0.000 1.007 30 E CA 0.182 56.549 56.400 -0.055 0.000 0.890 30 E CB -0.157 29.517 29.700 -0.044 0.000 0.891 30 E HN 0.170 nan 8.360 nan 0.000 0.496 31 K N -0.136 120.138 120.400 -0.211 0.000 2.137 31 K HA 0.108 4.428 4.320 0.000 0.000 0.202 31 K C -0.235 176.047 176.600 -0.530 0.000 1.052 31 K CA 0.674 56.707 56.287 -0.424 0.000 0.961 31 K CB 0.219 32.336 32.500 -0.638 0.000 0.741 31 K HN 0.172 nan 8.250 nan 0.000 0.452 32 Y N -0.381 119.841 120.300 -0.131 0.000 2.485 32 Y HA 0.207 4.757 4.550 0.000 0.000 0.345 32 Y C 0.980 176.853 175.900 -0.045 0.000 0.998 32 Y CA -0.855 57.197 58.100 -0.081 0.000 1.059 32 Y CB 1.517 39.928 38.460 -0.081 0.000 1.234 32 Y HN -0.168 nan 8.280 nan 0.000 0.461 33 N N 0.628 119.417 118.700 0.147 0.000 2.415 33 N HA 0.219 4.959 4.740 0.000 0.000 0.174 33 N C -0.468 175.088 175.510 0.075 0.000 1.048 33 N CA 0.577 53.675 53.050 0.079 0.000 0.895 33 N CB 0.433 38.951 38.487 0.051 0.000 1.036 33 N HN 0.473 nan 8.380 nan 0.000 0.449 34 I N 0.765 121.387 120.570 0.087 0.000 2.392 34 I HA 0.133 4.303 4.170 0.000 0.000 0.295 34 I C 0.982 177.115 176.117 0.027 0.000 0.985 34 I CA -0.460 60.869 61.300 0.047 0.000 1.221 34 I CB 1.860 39.880 38.000 0.034 0.000 1.366 34 I HN -0.091 nan 8.210 nan 0.000 0.467 35 E N 3.681 123.894 120.200 0.022 0.000 2.097 35 E HA -0.279 4.071 4.350 0.000 0.000 0.196 35 E C 1.880 178.468 176.600 -0.020 0.000 1.000 35 E CA 2.046 58.455 56.400 0.014 0.000 0.804 35 E CB -0.068 29.645 29.700 0.021 0.000 0.740 35 E HN 0.635 nan 8.360 nan 0.000 0.454 36 K N 0.459 120.838 120.400 -0.034 0.000 2.057 36 K HA -0.147 4.173 4.320 0.000 0.000 0.207 36 K C 1.411 177.948 176.600 -0.105 0.000 1.049 36 K CA 1.785 58.036 56.287 -0.060 0.000 0.931 36 K CB -0.067 32.404 32.500 -0.049 0.000 0.714 36 K HN -0.032 nan 8.250 nan 0.000 0.440 37 D N 1.378 121.685 120.400 -0.155 0.000 2.144 37 D HA -0.073 4.567 4.640 0.000 0.000 0.200 37 D C 2.114 178.183 176.300 -0.384 0.000 0.978 37 D CA 1.188 54.960 54.000 -0.381 0.000 0.833 37 D CB -0.075 40.406 40.800 -0.532 0.000 0.961 37 D HN 0.268 nan 8.370 nan 0.000 0.470 38 I N 1.596 122.082 120.570 -0.141 0.000 2.091 38 I HA -0.314 3.856 4.170 0.000 0.000 0.239 38 I C 2.641 178.779 176.117 0.034 0.000 1.061 38 I CA 1.262 62.569 61.300 0.011 0.000 1.317 38 I CB -1.024 37.007 38.000 0.052 0.000 1.031 38 I HN -0.085 nan 8.210 nan 0.000 0.401 39 A N 1.355 124.167 122.820 -0.015 0.000 1.881 39 A HA -0.290 4.030 4.320 0.000 0.000 0.219 39 A C 2.613 180.189 177.584 -0.014 0.000 1.215 39 A CA 3.059 55.083 52.037 -0.022 0.000 0.648 39 A CB -1.177 17.791 19.000 -0.054 0.000 0.832 39 A HN 0.530 nan 8.150 nan 0.000 0.455 40 A N -2.060 120.730 122.820 -0.050 0.000 1.908 40 A HA -0.142 4.179 4.320 0.000 0.000 0.218 40 A C 2.144 179.728 177.584 -0.000 0.000 1.181 40 A CA 1.888 53.895 52.037 -0.050 0.000 0.627 40 A CB -0.861 18.082 19.000 -0.095 0.000 0.818 40 A HN 0.771 nan 8.150 nan 0.000 0.445 41 Y N 0.506 120.740 120.300 -0.110 0.000 2.097 41 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 41 Y C 2.090 178.013 175.900 0.038 0.000 1.152 41 Y CA 2.050 60.145 58.100 -0.009 0.000 1.136 41 Y CB -0.248 38.255 38.460 0.072 0.000 0.975 41 Y HN 0.289 nan 8.280 nan 0.000 0.498 42 I N -0.339 120.297 120.570 0.110 0.000 2.286 42 I HA -0.253 3.917 4.170 0.000 0.000 0.245 42 I C 2.580 178.710 176.117 0.021 0.000 1.104 42 I CA 1.069 62.415 61.300 0.077 0.000 1.397 42 I CB -0.502 37.568 38.000 0.117 0.000 1.072 42 I HN 0.151 nan 8.210 nan 0.000 0.417 43 K N 1.998 122.390 120.400 -0.014 0.000 1.977 43 K HA -0.253 4.067 4.320 0.000 0.000 0.218 43 K C 2.088 178.681 176.600 -0.013 0.000 1.051 43 K CA 1.976 58.252 56.287 -0.018 0.000 0.953 43 K CB -0.216 32.264 32.500 -0.033 0.000 0.727 43 K HN 0.172 nan 8.250 nan 0.000 0.445 44 K N 0.603 120.974 120.400 -0.047 0.000 2.044 44 K HA -0.215 4.105 4.320 0.000 0.000 0.210 44 K C 2.131 178.671 176.600 -0.099 0.000 1.049 44 K CA 1.976 58.226 56.287 -0.062 0.000 0.927 44 K CB -0.231 32.224 32.500 -0.075 0.000 0.713 44 K HN 0.167 nan 8.250 nan 0.000 0.443 45 E N -0.176 119.916 120.200 -0.180 0.000 2.171 45 E HA -0.174 4.176 4.350 0.000 0.000 0.197 45 E C 1.405 177.871 176.600 -0.222 0.000 0.997 45 E CA 1.395 57.650 56.400 -0.241 0.000 0.810 45 E CB -0.068 29.430 29.700 -0.337 0.000 0.738 45 E HN 0.274 nan 8.360 nan 0.000 0.467 46 F N -0.500 119.277 119.950 -0.288 0.000 2.437 46 F HA 0.085 4.612 4.527 0.000 0.000 0.288 46 F C 1.844 177.450 175.800 -0.324 0.000 1.085 46 F CA 0.558 58.289 58.000 -0.448 0.000 1.430 46 F CB 0.094 38.523 39.000 -0.953 0.000 1.120 46 F HN -0.062 nan 8.300 nan 0.000 0.556 47 D N 0.372 120.814 120.400 0.070 0.000 2.133 47 D HA -0.228 4.412 4.640 0.000 0.000 0.192 47 D C 2.163 178.522 176.300 0.099 0.000 1.001 47 D CA 1.427 55.556 54.000 0.216 0.000 0.844 47 D CB -0.103 40.773 40.800 0.127 0.000 0.944 47 D HN 0.094 nan 8.370 nan 0.000 0.447 48 K N 0.296 120.685 120.400 -0.018 0.000 1.984 48 K HA -0.128 4.192 4.320 0.000 0.000 0.209 48 K C 2.049 178.578 176.600 -0.118 0.000 1.046 48 K CA 1.082 57.328 56.287 -0.068 0.000 0.934 48 K CB 0.055 32.488 32.500 -0.111 0.000 0.717 48 K HN -0.052 nan 8.250 nan 0.000 0.438 49 K N -0.701 119.554 120.400 -0.242 0.000 2.062 49 K HA -0.117 4.203 4.320 0.000 0.000 0.205 49 K C 1.208 177.544 176.600 -0.441 0.000 1.051 49 K CA 1.420 57.428 56.287 -0.465 0.000 0.941 49 K CB 0.139 32.159 32.500 -0.799 0.000 0.719 49 K HN 0.234 nan 8.250 nan 0.000 0.440 50 Y N -0.116 120.185 120.300 0.001 0.000 2.557 50 Y HA 0.209 4.759 4.550 0.000 0.000 0.247 50 Y C -0.645 175.505 175.900 0.416 0.000 1.164 50 Y CA -0.690 57.557 58.100 0.246 0.000 1.218 50 Y CB 0.567 39.270 38.460 0.405 0.000 1.210 50 Y HN 0.118 nan 8.280 nan 0.000 0.529 51 N N -0.295 118.634 118.700 0.381 0.000 4.213 51 N HA -0.134 4.606 4.740 0.000 0.000 0.325 51 N C -3.015 172.684 175.510 0.316 0.000 2.172 51 N CA -0.303 52.908 53.050 0.269 0.000 2.937 51 N CB -0.031 38.567 38.487 0.185 0.000 0.317 51 N HN -0.096 nan 8.380 nan 0.000 0.727 52 P HA -0.000 nan 4.420 nan 0.000 0.271 52 P C -0.446 176.825 177.300 -0.048 0.000 1.233 52 P CA 0.132 63.291 63.100 0.099 0.000 0.795 52 P CB 0.400 32.122 31.700 0.037 0.000 0.936 53 T N -1.757 112.706 114.554 -0.152 0.000 2.823 53 T HA 0.576 4.926 4.350 0.000 0.000 0.279 53 T C -1.121 173.366 174.700 -0.356 0.000 0.998 53 T CA -0.689 61.318 62.100 -0.155 0.000 0.994 53 T CB 0.458 69.228 68.868 -0.163 0.000 0.960 53 T HN 0.211 nan 8.240 nan 0.000 0.448 54 W N 0.948 122.053 121.300 -0.326 0.000 2.578 54 W HA 0.604 5.264 4.660 0.000 0.000 0.364 54 W C 0.422 176.462 176.519 -0.798 0.000 1.144 54 W CA -0.629 56.497 57.345 -0.365 0.000 1.242 54 W CB 1.088 30.460 29.460 -0.147 0.000 1.382 54 W HN 0.690 nan 8.180 nan 0.000 0.625 55 H N 0.677 119.595 119.070 -0.254 0.000 2.877 55 H HA 0.361 4.917 4.556 0.000 0.000 0.347 55 H C -1.308 173.829 175.328 -0.317 0.000 1.042 55 H CA -0.867 54.949 56.048 -0.386 0.000 1.276 55 H CB 1.659 31.007 29.762 -0.690 0.000 1.681 55 H HN 0.304 nan 8.280 nan 0.000 0.521 56 C N 4.809 124.067 119.300 -0.069 0.000 2.351 56 C HA 0.627 5.087 4.460 0.000 0.000 0.326 56 C C -0.297 174.653 174.990 -0.068 0.000 1.272 56 C CA -0.385 58.597 59.018 -0.060 0.000 1.650 56 C CB -0.751 26.958 27.740 -0.052 0.000 2.257 56 C HN 0.650 nan 8.230 nan 0.000 0.505 57 I N 5.553 126.070 120.570 -0.088 0.000 2.436 57 I HA 0.526 4.696 4.170 0.000 0.000 0.289 57 I C -0.356 175.630 176.117 -0.217 0.000 1.010 57 I CA -0.182 60.985 61.300 -0.223 0.000 1.098 57 I CB 1.897 39.649 38.000 -0.413 0.000 1.266 57 I HN 0.310 nan 8.210 nan 0.000 0.434 58 V N 5.308 125.116 119.914 -0.178 0.000 2.487 58 V HA 0.968 5.088 4.120 0.000 0.000 0.298 58 V C 0.212 176.325 176.094 0.032 0.000 1.028 58 V CA -0.081 62.203 62.300 -0.026 0.000 0.860 58 V CB 1.389 33.212 31.823 0.000 0.000 0.991 58 V HN 0.952 nan 8.190 nan 0.000 0.427 59 G N 4.238 113.223 108.800 0.309 0.000 2.570 59 G HA2 0.423 4.383 3.960 0.000 0.000 0.310 59 G HA3 0.423 4.383 3.960 0.000 0.000 0.310 59 G C -0.200 174.935 174.900 0.393 0.000 1.266 59 G CA -0.425 44.886 45.100 0.353 0.000 0.825 59 G HN 0.412 nan 8.290 nan 0.000 0.483 60 R N -1.118 119.558 120.500 0.294 0.000 2.215 60 R HA 0.243 4.584 4.340 0.000 0.000 0.190 60 R C -0.376 175.995 176.300 0.118 0.000 0.968 60 R CA -0.031 56.175 56.100 0.177 0.000 1.122 60 R CB 0.484 30.848 30.300 0.106 0.000 1.151 60 R HN 0.320 nan 8.270 nan 0.000 0.582 61 N N 0.902 119.678 118.700 0.127 0.000 2.682 61 N HA 0.198 4.939 4.740 0.000 0.000 0.252 61 N C -1.602 173.989 175.510 0.135 0.000 1.081 61 N CA -0.220 52.865 53.050 0.060 0.000 0.844 61 N CB 0.947 39.465 38.487 0.053 0.000 1.167 61 N HN -0.030 nan 8.380 nan 0.000 0.523 62 F N -0.719 119.272 119.950 0.068 0.000 2.613 62 F HA 0.932 5.459 4.527 0.000 0.000 0.314 62 F C 0.195 176.004 175.800 0.015 0.000 1.075 62 F CA -1.181 56.842 58.000 0.038 0.000 0.945 62 F CB 1.022 40.044 39.000 0.036 0.000 1.310 62 F HN 0.102 nan 8.300 nan 0.000 0.467 63 G N -0.014 108.930 108.800 0.239 0.000 2.537 63 G HA2 0.633 4.594 3.960 0.000 0.000 0.308 63 G HA3 0.633 4.594 3.960 0.000 0.000 0.308 63 G C -1.746 173.285 174.900 0.218 0.000 1.237 63 G CA -0.802 44.372 45.100 0.124 0.000 0.968 63 G HN 1.305 nan 8.290 nan 0.000 0.481 64 S N -0.761 115.020 115.700 0.135 0.000 2.566 64 S HA 0.589 5.059 4.470 0.000 0.000 0.273 64 S C -1.966 172.727 174.600 0.155 0.000 1.157 64 S CA -0.761 57.529 58.200 0.149 0.000 0.938 64 S CB 1.797 65.100 63.200 0.172 0.000 1.087 64 S HN 0.953 nan 8.310 nan 0.000 0.474 65 Y N 3.549 123.831 120.300 -0.029 0.000 2.322 65 Y HA 0.623 5.173 4.550 0.000 0.000 0.324 65 Y C -0.798 175.041 175.900 -0.102 0.000 1.027 65 Y CA -0.754 57.305 58.100 -0.068 0.000 1.179 65 Y CB 1.503 39.930 38.460 -0.055 0.000 1.136 65 Y HN 1.023 nan 8.280 nan 0.000 0.449 66 V N 1.471 121.080 119.914 -0.508 0.000 3.078 66 V HA 0.789 4.909 4.120 0.000 0.000 0.311 66 V C -0.654 175.073 176.094 -0.612 0.000 1.138 66 V CA -0.862 61.108 62.300 -0.550 0.000 1.007 66 V CB 1.921 33.269 31.823 -0.791 0.000 1.045 66 V HN 0.603 nan 8.190 nan 0.000 0.432 67 T N 2.518 116.791 114.554 -0.467 0.000 2.779 67 T HA 0.723 5.073 4.350 0.000 0.000 0.280 67 T C -0.559 174.019 174.700 -0.203 0.000 0.987 67 T CA -0.150 61.736 62.100 -0.357 0.000 0.966 67 T CB 0.574 69.281 68.868 -0.269 0.000 0.933 67 T HN 1.207 nan 8.240 nan 0.000 0.442 68 H N 0.115 119.065 119.070 -0.200 0.000 2.771 68 H HA 0.763 5.319 4.556 0.000 0.000 0.344 68 H C -0.595 174.732 175.328 -0.003 0.000 1.260 68 H CA -1.196 54.863 56.048 0.018 0.000 1.276 68 H CB 0.986 30.845 29.762 0.163 0.000 1.881 68 H HN 0.385 nan 8.280 nan 0.000 0.615 69 E N 0.672 120.943 120.200 0.120 0.000 2.266 69 E HA 0.186 4.536 4.350 0.000 0.000 0.277 69 E C -0.347 176.396 176.600 0.239 0.000 1.018 69 E CA -0.732 55.698 56.400 0.050 0.000 0.840 69 E CB 1.056 30.738 29.700 -0.029 0.000 1.082 69 E HN 0.734 nan 8.360 nan 0.000 0.395 70 T N 1.528 116.144 114.554 0.104 0.000 2.765 70 T HA -0.071 4.279 4.350 0.000 0.000 0.275 70 T C 0.503 175.366 174.700 0.271 0.000 1.007 70 T CA -0.202 61.994 62.100 0.160 0.000 1.175 70 T CB 0.161 69.075 68.868 0.077 0.000 0.993 70 T HN 0.728 nan 8.240 nan 0.000 0.510 71 R N 0.842 121.485 120.500 0.238 0.000 3.762 71 R HA -0.147 4.193 4.340 0.000 0.000 0.328 71 R C -0.519 175.714 176.300 -0.112 0.000 1.164 71 R CA 1.111 57.253 56.100 0.069 0.000 0.861 71 R CB -2.505 27.791 30.300 -0.006 0.000 1.408 71 R HN 0.995 nan 8.270 nan 0.000 0.502 72 H N -1.771 117.442 119.070 0.238 0.000 2.924 72 H HA 0.331 4.887 4.556 0.000 0.000 0.229 72 H C -1.185 174.300 175.328 0.261 0.000 1.345 72 H CA -0.115 56.059 56.048 0.209 0.000 1.044 72 H CB 0.485 30.221 29.762 -0.044 0.000 2.221 72 H HN 0.143 nan 8.280 nan 0.000 0.574 73 F N 1.210 121.200 119.950 0.067 0.000 2.591 73 F HA 0.659 5.186 4.527 0.000 0.000 0.309 73 F C -2.096 173.701 175.800 -0.006 0.000 1.098 73 F CA -1.375 56.574 58.000 -0.085 0.000 0.937 73 F CB 1.392 39.846 39.000 -0.909 0.000 1.250 73 F HN 0.042 nan 8.300 nan 0.000 0.447 74 I N 5.896 126.016 120.570 -0.750 0.000 2.743 74 I HA 0.440 4.610 4.170 0.000 0.000 0.292 74 I C -2.499 173.371 176.117 -0.411 0.000 1.343 74 I CA -0.573 60.494 61.300 -0.388 0.000 1.038 74 I CB 2.027 39.993 38.000 -0.058 0.000 1.311 74 I HN 0.684 nan 8.210 nan 0.000 0.426 75 Y N 8.736 128.895 120.300 -0.234 0.000 2.332 75 Y HA 0.717 5.267 4.550 0.000 0.000 0.325 75 Y C -2.001 173.901 175.900 0.003 0.000 1.054 75 Y CA -1.032 56.980 58.100 -0.147 0.000 1.119 75 Y CB 1.251 39.622 38.460 -0.148 0.000 1.168 75 Y HN 0.483 nan 8.280 nan 0.000 0.439 76 F N 3.072 122.573 119.950 -0.748 0.000 2.662 76 F HA 0.657 5.184 4.527 0.000 0.000 0.312 76 F C -2.281 173.190 175.800 -0.548 0.000 1.113 76 F CA -2.010 55.630 58.000 -0.600 0.000 0.951 76 F CB 1.175 40.026 39.000 -0.249 0.000 1.344 76 F HN 0.380 nan 8.300 nan 0.000 0.462 77 Y N 1.673 121.890 120.300 -0.139 0.000 2.330 77 Y HA 0.620 5.170 4.550 0.000 0.000 0.336 77 Y C -0.820 175.116 175.900 0.060 0.000 1.036 77 Y CA -1.072 56.953 58.100 -0.126 0.000 1.125 77 Y CB 1.759 40.162 38.460 -0.095 0.000 1.194 77 Y HN 0.464 nan 8.280 nan 0.000 0.469 78 L N 3.711 125.065 121.223 0.219 0.000 2.316 78 L HA 0.478 4.818 4.340 0.000 0.000 0.280 78 L C 0.590 177.524 176.870 0.106 0.000 1.006 78 L CA 0.416 55.367 54.840 0.185 0.000 0.836 78 L CB 0.509 42.683 42.059 0.192 0.000 1.221 78 L HN 0.959 nan 8.230 nan 0.000 0.418 79 G N 3.875 112.716 108.800 0.068 0.000 2.846 79 G HA2 -0.390 3.570 3.960 0.000 0.000 0.317 79 G HA3 -0.390 3.570 3.960 0.000 0.000 0.317 79 G C 0.263 175.123 174.900 -0.066 0.000 1.210 79 G CA 0.750 45.856 45.100 0.009 0.000 0.972 79 G HN 0.652 nan 8.290 nan 0.000 0.567 80 Q N -0.174 119.578 119.800 -0.079 0.000 2.106 80 Q HA 0.646 4.987 4.340 0.000 0.000 0.273 80 Q C -0.308 175.652 176.000 -0.068 0.000 0.853 80 Q CA -0.070 55.610 55.803 -0.204 0.000 1.118 80 Q CB 0.762 29.393 28.738 -0.177 0.000 1.240 80 Q HN 0.753 nan 8.270 nan 0.000 0.445 81 V N 0.981 120.941 119.914 0.078 0.000 2.370 81 V HA 0.795 4.915 4.120 0.000 0.000 0.279 81 V C 0.269 176.540 176.094 0.296 0.000 1.029 81 V CA -1.010 61.389 62.300 0.166 0.000 0.870 81 V CB 1.159 33.042 31.823 0.101 0.000 0.984 81 V HN 0.454 nan 8.190 nan 0.000 0.451 82 A N 6.508 129.538 122.820 0.350 0.000 2.450 82 A HA 0.703 5.023 4.320 0.000 0.000 0.255 82 A C -0.316 177.311 177.584 0.071 0.000 1.096 82 A CA -0.005 52.115 52.037 0.138 0.000 0.778 82 A CB -0.077 19.022 19.000 0.165 0.000 1.031 82 A HN 0.802 nan 8.150 nan 0.000 0.494 83 I N 3.239 123.621 120.570 -0.314 0.000 2.439 83 I HA 0.330 4.500 4.170 0.000 0.000 0.283 83 I C -0.747 175.202 176.117 -0.280 0.000 1.023 83 I CA -0.435 60.604 61.300 -0.434 0.000 1.100 83 I CB 1.609 38.958 38.000 -1.086 0.000 1.238 83 I HN 0.676 nan 8.210 nan 0.000 0.445 84 L N 8.266 129.515 121.223 0.043 0.000 2.362 84 L HA 0.884 5.225 4.340 0.000 0.000 0.271 84 L C -1.791 175.105 176.870 0.044 0.000 1.002 84 L CA -0.610 54.302 54.840 0.120 0.000 0.818 84 L CB 1.995 44.221 42.059 0.278 0.000 1.298 84 L HN 0.556 nan 8.230 nan 0.000 0.420 85 L N 5.901 127.143 121.223 0.032 0.000 2.795 85 L HA 0.683 5.023 4.340 0.000 0.000 0.260 85 L C -1.842 175.125 176.870 0.161 0.000 0.935 85 L CA -0.126 54.722 54.840 0.014 0.000 0.985 85 L CB 1.545 43.528 42.059 -0.126 0.000 1.433 85 L HN 0.730 nan 8.230 nan 0.000 0.447 86 F N 2.325 122.408 119.950 0.222 0.000 2.719 86 F HA 0.678 5.205 4.527 0.000 0.000 0.309 86 F C -1.483 174.382 175.800 0.108 0.000 1.138 86 F CA -1.022 57.102 58.000 0.206 0.000 0.943 86 F CB 1.357 40.477 39.000 0.200 0.000 1.304 86 F HN 0.484 nan 8.300 nan 0.000 0.445 87 K N 1.220 121.517 120.400 -0.171 0.000 2.182 87 K HA 0.742 5.062 4.320 0.000 0.000 0.262 87 K C -1.265 175.315 176.600 -0.033 0.000 0.957 87 K CA -0.608 55.346 56.287 -0.555 0.000 0.842 87 K CB 1.728 33.394 32.500 -1.390 0.000 1.099 87 K HN 0.819 nan 8.250 nan 0.000 0.438 88 S N 2.412 118.136 115.700 0.040 0.000 2.441 88 S HA 0.520 4.990 4.470 0.000 0.000 0.187 88 S C -1.085 173.585 174.600 0.117 0.000 0.917 88 S CA 0.185 58.453 58.200 0.114 0.000 1.078 88 S CB 0.082 63.405 63.200 0.205 0.000 1.379 88 S HN 1.169 nan 8.310 nan 0.000 0.399 89 G N 0.000 108.803 108.800 0.005 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.102 45.100 0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925