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 2cv5_1_F DATA FIRST_RESID 18 DATA SEQUENCE HRKVLRDNIQ GITKPAIRRL ARRGGVKRIS GLIYEETRGV LKVFLENVIR DATA SEQUENCE DAVTYTEHAK RKTVTAMDVV YALKRQGRTL YGFGG 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.331 175.328 0.004 0.000 0.993 18 H CA 0.000 56.051 56.048 0.005 0.000 1.023 18 H CB 0.000 29.765 29.762 0.005 0.000 1.292 19 R N 1.625 122.159 120.500 0.056 0.000 3.864 19 R HA -0.255 4.085 4.340 0.000 0.000 0.295 19 R C 0.221 176.539 176.300 0.030 0.000 0.444 19 R CA 2.223 58.340 56.100 0.028 0.000 1.092 19 R CB -0.961 29.361 30.300 0.036 0.000 0.912 19 R HN 0.350 nan 8.270 nan 0.000 0.587 20 K N 1.216 121.643 120.400 0.045 0.000 2.448 20 K HA 0.207 4.527 4.320 0.000 0.000 0.278 20 K C -0.537 176.097 176.600 0.056 0.000 1.009 20 K CA 0.297 56.607 56.287 0.039 0.000 0.995 20 K CB 0.584 33.105 32.500 0.035 0.000 0.917 20 K HN 0.242 nan 8.250 nan 0.000 0.481 21 V N 5.943 125.880 119.914 0.038 0.000 2.644 21 V HA -0.082 4.038 4.120 0.000 0.000 0.305 21 V C 0.494 176.627 176.094 0.065 0.000 1.053 21 V CA 0.300 62.627 62.300 0.046 0.000 1.186 21 V CB -0.018 31.821 31.823 0.026 0.000 0.895 21 V HN 0.616 nan 8.190 nan 0.000 0.490 22 L N 6.895 128.176 121.223 0.097 0.000 2.264 22 L HA 0.582 4.922 4.340 0.000 0.000 0.289 22 L C 0.267 177.168 176.870 0.052 0.000 1.044 22 L CA -0.107 54.780 54.840 0.078 0.000 0.807 22 L CB 0.783 42.901 42.059 0.099 0.000 1.192 22 L HN 0.663 nan 8.230 nan 0.000 0.425 23 R N 1.347 121.867 120.500 0.033 0.000 2.771 23 R HA 0.270 4.610 4.340 0.000 0.000 0.274 23 R C -0.490 175.821 176.300 0.018 0.000 0.987 23 R CA -0.992 55.123 56.100 0.025 0.000 0.908 23 R CB 1.399 31.712 30.300 0.021 0.000 1.213 23 R HN 0.534 nan 8.270 nan 0.000 0.468 24 D N 0.717 121.127 120.400 0.017 0.000 2.733 24 D HA -0.210 4.430 4.640 0.000 0.000 0.232 24 D C 0.007 176.315 176.300 0.012 0.000 1.161 24 D CA 0.813 54.822 54.000 0.014 0.000 0.653 24 D CB -0.600 40.208 40.800 0.012 0.000 1.052 24 D HN 0.590 nan 8.370 nan 0.000 0.424 25 N N -0.270 118.436 118.700 0.012 0.000 2.512 25 N HA -0.095 4.645 4.740 0.000 0.000 0.183 25 N C 1.815 177.331 175.510 0.010 0.000 1.073 25 N CA 0.442 53.497 53.050 0.007 0.000 0.911 25 N CB 0.014 38.502 38.487 0.002 0.000 0.964 25 N HN 0.446 nan 8.380 nan 0.000 0.447 26 I N 1.755 122.334 120.570 0.015 0.000 2.530 26 I HA -0.204 3.967 4.170 0.000 0.000 0.257 26 I C 1.766 177.894 176.117 0.018 0.000 1.179 26 I CA 1.222 62.534 61.300 0.020 0.000 1.440 26 I CB -0.033 37.981 38.000 0.024 0.000 1.087 26 I HN -0.024 nan 8.210 nan 0.000 0.440 27 Q N 0.025 119.833 119.800 0.013 0.000 2.482 27 Q HA 0.101 4.441 4.340 0.000 0.000 0.209 27 Q C 2.080 178.082 176.000 0.003 0.000 0.961 27 Q CA 0.888 56.696 55.803 0.009 0.000 0.945 27 Q CB -0.367 28.375 28.738 0.005 0.000 1.012 27 Q HN 0.616 nan 8.270 nan 0.000 0.515 28 G N 0.363 109.165 108.800 0.004 0.000 2.484 28 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 28 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 28 G C 0.787 175.688 174.900 0.002 0.000 1.130 28 G CA -0.120 44.980 45.100 0.000 0.000 0.784 28 G HN 0.200 nan 8.290 nan 0.000 0.543 29 I N 3.701 124.276 120.570 0.009 0.000 2.270 29 I HA 0.115 4.285 4.170 0.000 0.000 0.300 29 I C 1.219 177.344 176.117 0.013 0.000 1.186 29 I CA -0.652 60.657 61.300 0.015 0.000 1.431 29 I CB -1.328 36.688 38.000 0.027 0.000 1.485 29 I HN 0.003 nan 8.210 nan 0.000 0.650 30 T N 1.253 115.805 114.554 -0.004 0.000 2.802 30 T HA 0.081 4.431 4.350 0.000 0.000 0.305 30 T C 1.341 176.016 174.700 -0.042 0.000 1.053 30 T CA -0.387 61.695 62.100 -0.030 0.000 1.058 30 T CB 1.623 70.467 68.868 -0.040 0.000 0.988 30 T HN 0.627 nan 8.240 nan 0.000 0.539 31 K N 1.362 121.675 120.400 -0.146 0.000 2.020 31 K HA -0.095 4.225 4.320 0.000 0.000 0.212 31 K C -0.636 175.884 176.600 -0.133 0.000 1.050 31 K CA 1.548 57.632 56.287 -0.338 0.000 0.929 31 K CB -1.203 30.916 32.500 -0.635 0.000 0.714 31 K HN 0.532 nan 8.250 nan 0.000 0.443 32 P HA -0.138 nan 4.420 nan 0.000 0.217 32 P C 1.036 178.342 177.300 0.011 0.000 1.150 32 P CA 1.856 64.938 63.100 -0.030 0.000 0.832 32 P CB -0.098 31.580 31.700 -0.038 0.000 0.787 33 A N -0.279 122.546 122.820 0.008 0.000 1.969 33 A HA -0.107 4.213 4.320 0.000 0.000 0.218 33 A C 2.328 179.937 177.584 0.042 0.000 1.169 33 A CA 1.107 53.156 52.037 0.019 0.000 0.635 33 A CB -1.446 17.561 19.000 0.012 0.000 0.810 33 A HN 0.126 nan 8.150 nan 0.000 0.445 34 I N -1.342 119.275 120.570 0.079 0.000 2.353 34 I HA -0.169 4.001 4.170 0.000 0.000 0.248 34 I C 2.662 178.852 176.117 0.121 0.000 1.119 34 I CA 1.175 62.544 61.300 0.116 0.000 1.417 34 I CB -0.271 37.866 38.000 0.228 0.000 1.078 34 I HN 0.355 nan 8.210 nan 0.000 0.421 35 R N 1.258 121.852 120.500 0.156 0.000 2.081 35 R HA -0.142 4.198 4.340 0.000 0.000 0.235 35 R C 2.462 178.799 176.300 0.060 0.000 1.131 35 R CA 1.395 57.574 56.100 0.131 0.000 0.960 35 R CB -0.062 30.315 30.300 0.128 0.000 0.856 35 R HN 0.257 nan 8.270 nan 0.000 0.436 36 R N 0.183 120.709 120.500 0.042 0.000 2.096 36 R HA -0.117 4.224 4.340 0.000 0.000 0.235 36 R C 2.401 178.709 176.300 0.014 0.000 1.127 36 R CA 1.408 57.522 56.100 0.023 0.000 0.968 36 R CB -0.367 29.943 30.300 0.016 0.000 0.861 36 R HN 0.274 nan 8.270 nan 0.000 0.440 37 L N 0.092 121.324 121.223 0.015 0.000 2.046 37 L HA -0.142 4.198 4.340 0.000 0.000 0.208 37 L C 2.677 179.543 176.870 -0.007 0.000 1.077 37 L CA 1.266 56.105 54.840 -0.001 0.000 0.747 37 L CB -0.532 41.523 42.059 -0.007 0.000 0.896 37 L HN 0.230 nan 8.230 nan 0.000 0.432 38 A N -0.466 122.353 122.820 -0.000 0.000 1.969 38 A HA -0.152 4.168 4.320 0.000 0.000 0.218 38 A C 2.363 179.943 177.584 -0.007 0.000 1.169 38 A CA 1.066 53.095 52.037 -0.012 0.000 0.635 38 A CB -0.324 18.666 19.000 -0.016 0.000 0.810 38 A HN 0.230 nan 8.150 nan 0.000 0.445 39 R N -0.372 120.130 120.500 0.003 0.000 2.070 39 R HA -0.126 4.214 4.340 0.000 0.000 0.233 39 R C 2.318 178.616 176.300 -0.003 0.000 1.137 39 R CA 1.704 57.805 56.100 0.003 0.000 0.945 39 R CB -0.851 29.454 30.300 0.008 0.000 0.845 39 R HN 0.675 nan 8.270 nan 0.000 0.430 40 R N 0.368 120.865 120.500 -0.004 0.000 2.139 40 R HA -0.104 4.236 4.340 0.000 0.000 0.243 40 R C 1.731 178.024 176.300 -0.012 0.000 1.145 40 R CA 1.765 57.861 56.100 -0.007 0.000 0.976 40 R CB -0.483 29.812 30.300 -0.008 0.000 0.866 40 R HN 0.307 nan 8.270 nan 0.000 0.449 41 G N -1.305 107.485 108.800 -0.016 0.000 3.181 41 G HA2 0.200 4.160 3.960 0.000 0.000 0.219 41 G HA3 0.200 4.160 3.960 0.000 0.000 0.219 41 G C 0.701 175.591 174.900 -0.018 0.000 1.182 41 G CA 0.193 45.281 45.100 -0.021 0.000 0.791 41 G HN 0.541 nan 8.290 nan 0.000 0.537 42 G N -0.987 107.806 108.800 -0.013 0.000 2.160 42 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 42 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 42 G C 0.214 175.107 174.900 -0.012 0.000 1.008 42 G CA 0.166 45.259 45.100 -0.011 0.000 0.724 42 G HN 0.666 nan 8.290 nan 0.000 0.514 43 V N 0.343 120.250 119.914 -0.013 0.000 2.498 43 V HA 0.420 4.540 4.120 0.000 0.000 0.279 43 V C 1.468 177.557 176.094 -0.008 0.000 1.048 43 V CA 0.726 63.017 62.300 -0.015 0.000 0.967 43 V CB 1.665 33.474 31.823 -0.023 0.000 0.988 43 V HN 0.393 nan 8.190 nan 0.000 0.473 44 K N 3.635 124.030 120.400 -0.008 0.000 2.244 44 K HA 0.238 4.558 4.320 0.000 0.000 0.200 44 K C 0.918 177.519 176.600 0.001 0.000 1.052 44 K CA 0.175 56.461 56.287 -0.002 0.000 0.980 44 K CB 0.460 32.958 32.500 -0.003 0.000 0.838 44 K HN 0.579 nan 8.250 nan 0.000 0.481 45 R N 0.671 121.167 120.500 -0.005 0.000 2.621 45 R HA 0.461 4.801 4.340 0.000 0.000 0.292 45 R C -1.484 174.805 176.300 -0.018 0.000 0.969 45 R CA -0.487 55.611 56.100 -0.003 0.000 0.887 45 R CB 1.437 31.734 30.300 -0.004 0.000 1.180 45 R HN 0.027 nan 8.270 nan 0.000 0.450 46 I N 2.199 122.760 120.570 -0.015 0.000 2.447 46 I HA 0.202 4.372 4.170 0.000 0.000 0.287 46 I C 0.089 176.164 176.117 -0.070 0.000 1.023 46 I CA -0.614 60.647 61.300 -0.065 0.000 1.083 46 I CB 2.042 39.997 38.000 -0.076 0.000 1.245 46 I HN 0.549 nan 8.210 nan 0.000 0.434 47 S N 3.709 119.349 115.700 -0.102 0.000 2.573 47 S HA 0.128 4.598 4.470 0.000 0.000 0.277 47 S C 1.493 176.038 174.600 -0.092 0.000 1.346 47 S CA 0.352 58.508 58.200 -0.073 0.000 1.034 47 S CB 1.148 64.304 63.200 -0.073 0.000 0.879 47 S HN 0.848 nan 8.310 nan 0.000 0.528 48 G N 2.712 111.519 108.800 0.011 0.000 2.470 48 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 48 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 48 G C 1.042 175.993 174.900 0.086 0.000 1.121 48 G CA 0.573 45.742 45.100 0.114 0.000 0.766 48 G HN 0.700 nan 8.290 nan 0.000 0.553 49 L N 0.611 121.826 121.223 -0.013 0.000 2.558 49 L HA 0.210 4.550 4.340 0.000 0.000 0.225 49 L C 2.236 179.052 176.870 -0.090 0.000 1.128 49 L CA -0.398 54.434 54.840 -0.014 0.000 0.868 49 L CB -0.041 42.011 42.059 -0.013 0.000 1.006 49 L HN 0.052 nan 8.230 nan 0.000 0.454 50 I N -0.400 120.019 120.570 -0.253 0.000 2.286 50 I HA -0.273 3.897 4.170 0.000 0.000 0.248 50 I C 2.470 178.402 176.117 -0.308 0.000 1.115 50 I CA 1.758 62.860 61.300 -0.329 0.000 1.392 50 I CB -0.775 36.944 38.000 -0.468 0.000 1.065 50 I HN 0.237 nan 8.210 nan 0.000 0.418 51 Y N 1.333 121.630 120.300 -0.005 0.000 2.097 51 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 51 Y C 2.685 178.583 175.900 -0.002 0.000 1.152 51 Y CA 1.198 59.295 58.100 -0.004 0.000 1.136 51 Y CB -0.845 37.613 38.460 -0.004 0.000 0.975 51 Y HN 0.161 nan 8.280 nan 0.000 0.498 52 E N 0.141 120.422 120.200 0.135 0.000 2.072 52 E HA -0.160 4.190 4.350 0.000 0.000 0.191 52 E C 2.116 178.739 176.600 0.039 0.000 0.985 52 E CA 0.835 57.282 56.400 0.078 0.000 0.801 52 E CB -0.167 29.570 29.700 0.061 0.000 0.750 52 E HN 0.515 nan 8.360 nan 0.000 0.452 53 E N 0.226 120.432 120.200 0.010 0.000 2.058 53 E HA -0.136 4.214 4.350 0.000 0.000 0.194 53 E C 2.093 178.691 176.600 -0.003 0.000 0.997 53 E CA 1.332 57.728 56.400 -0.006 0.000 0.801 53 E CB -0.286 29.394 29.700 -0.033 0.000 0.746 53 E HN 0.228 nan 8.360 nan 0.000 0.450 54 T N 1.057 115.605 114.554 -0.010 0.000 2.788 54 T HA -0.116 4.234 4.350 0.000 0.000 0.268 54 T C 1.903 176.615 174.700 0.020 0.000 1.044 54 T CA 0.990 63.088 62.100 -0.005 0.000 1.139 54 T CB -0.087 68.777 68.868 -0.006 0.000 0.867 54 T HN 0.159 nan 8.240 nan 0.000 0.454 55 R N 0.479 121.002 120.500 0.039 0.000 2.075 55 R HA -0.011 4.329 4.340 0.000 0.000 0.232 55 R C 2.925 179.247 176.300 0.037 0.000 1.126 55 R CA 1.306 57.431 56.100 0.043 0.000 0.963 55 R CB -0.729 29.601 30.300 0.050 0.000 0.858 55 R HN 0.437 nan 8.270 nan 0.000 0.435 56 G N 0.481 109.300 108.800 0.032 0.000 2.418 56 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 56 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 56 G C 1.472 176.395 174.900 0.037 0.000 1.158 56 G CA 0.561 45.680 45.100 0.031 0.000 0.771 56 G HN 0.116 nan 8.290 nan 0.000 0.545 57 V N 0.716 120.650 119.914 0.032 0.000 2.307 57 V HA -0.094 4.026 4.120 0.000 0.000 0.245 57 V C 2.649 178.789 176.094 0.076 0.000 1.045 57 V CA 1.539 63.865 62.300 0.043 0.000 1.024 57 V CB -0.368 31.464 31.823 0.015 0.000 0.651 57 V HN 0.369 nan 8.190 nan 0.000 0.449 58 L N 0.681 121.938 121.223 0.057 0.000 2.042 58 L HA -0.188 4.152 4.340 0.000 0.000 0.210 58 L C 2.355 179.305 176.870 0.134 0.000 1.076 58 L CA 2.343 57.235 54.840 0.086 0.000 0.749 58 L CB -0.837 41.249 42.059 0.045 0.000 0.893 58 L HN 0.262 nan 8.230 nan 0.000 0.432 59 K N -0.940 119.512 120.400 0.086 0.000 2.009 59 K HA -0.139 4.181 4.320 0.000 0.000 0.210 59 K C 1.905 178.550 176.600 0.076 0.000 1.049 59 K CA 2.026 58.355 56.287 0.071 0.000 0.929 59 K CB -0.430 32.098 32.500 0.047 0.000 0.714 59 K HN 0.259 nan 8.250 nan 0.000 0.440 60 V N 0.799 120.761 119.914 0.080 0.000 2.332 60 V HA -0.227 3.893 4.120 0.000 0.000 0.248 60 V C 2.047 178.192 176.094 0.085 0.000 1.055 60 V CA 2.015 64.356 62.300 0.067 0.000 1.038 60 V CB -0.612 31.251 31.823 0.066 0.000 0.651 60 V HN 0.355 nan 8.190 nan 0.000 0.450 61 F N -0.053 119.896 119.950 -0.001 0.000 2.102 61 F HA -0.174 4.353 4.527 0.000 0.000 0.298 61 F C 2.089 177.888 175.800 -0.002 0.000 1.105 61 F CA 1.696 59.695 58.000 -0.002 0.000 1.239 61 F CB -0.179 38.819 39.000 -0.004 0.000 0.991 61 F HN 0.010 nan 8.300 nan 0.000 0.474 62 L N -0.070 121.216 121.223 0.105 0.000 2.056 62 L HA -0.196 4.144 4.340 0.000 0.000 0.207 62 L C 2.386 179.212 176.870 -0.074 0.000 1.078 62 L CA 1.601 56.443 54.840 0.003 0.000 0.749 62 L CB -0.553 41.554 42.059 0.080 0.000 0.901 62 L HN 0.172 nan 8.230 nan 0.000 0.433 63 E N -0.232 119.944 120.200 -0.039 0.000 2.058 63 E HA -0.229 4.121 4.350 0.000 0.000 0.194 63 E C 1.886 178.439 176.600 -0.079 0.000 0.997 63 E CA 1.329 57.704 56.400 -0.041 0.000 0.801 63 E CB -0.053 29.637 29.700 -0.016 0.000 0.746 63 E HN 0.431 nan 8.360 nan 0.000 0.450 64 N N 0.135 118.764 118.700 -0.119 0.000 2.120 64 N HA -0.132 4.608 4.740 0.000 0.000 0.188 64 N C 1.833 177.239 175.510 -0.173 0.000 1.024 64 N CA 0.953 53.919 53.050 -0.141 0.000 0.852 64 N CB -0.283 38.106 38.487 -0.164 0.000 1.003 64 N HN 0.014 nan 8.380 nan 0.000 0.424 65 V N 1.394 121.147 119.914 -0.269 0.000 2.346 65 V HA -0.051 4.069 4.120 0.000 0.000 0.244 65 V C 2.256 178.288 176.094 -0.102 0.000 1.037 65 V CA 0.903 63.068 62.300 -0.226 0.000 1.029 65 V CB -0.327 31.284 31.823 -0.353 0.000 0.663 65 V HN 0.217 nan 8.190 nan 0.000 0.454 66 I N -0.006 120.511 120.570 -0.089 0.000 2.264 66 I HA -0.279 3.891 4.170 0.000 0.000 0.248 66 I C 2.745 178.852 176.117 -0.018 0.000 1.111 66 I CA 1.706 62.984 61.300 -0.036 0.000 1.382 66 I CB -0.523 37.460 38.000 -0.027 0.000 1.060 66 I HN 0.306 nan 8.210 nan 0.000 0.418 67 R N 1.308 121.787 120.500 -0.035 0.000 2.088 67 R HA -0.231 4.109 4.340 0.000 0.000 0.232 67 R C 1.930 178.214 176.300 -0.027 0.000 1.136 67 R CA 2.498 58.580 56.100 -0.030 0.000 0.926 67 R CB -0.260 30.015 30.300 -0.042 0.000 0.837 67 R HN 0.245 nan 8.270 nan 0.000 0.429 68 D N 0.159 120.541 120.400 -0.029 0.000 2.123 68 D HA -0.159 4.481 4.640 0.000 0.000 0.196 68 D C 1.736 178.091 176.300 0.091 0.000 0.992 68 D CA 1.602 55.590 54.000 -0.020 0.000 0.833 68 D CB -0.355 40.460 40.800 0.025 0.000 0.954 68 D HN 0.443 nan 8.370 nan 0.000 0.455 69 A N 0.420 123.321 122.820 0.134 0.000 1.865 69 A HA -0.171 4.149 4.320 0.000 0.000 0.217 69 A C 2.523 180.209 177.584 0.169 0.000 1.191 69 A CA 1.515 53.674 52.037 0.205 0.000 0.623 69 A CB -0.889 18.165 19.000 0.089 0.000 0.826 69 A HN 0.157 nan 8.150 nan 0.000 0.444 70 V N -0.174 119.788 119.914 0.080 0.000 2.332 70 V HA -0.246 3.874 4.120 0.000 0.000 0.248 70 V C 2.739 178.865 176.094 0.053 0.000 1.055 70 V CA 2.482 64.819 62.300 0.062 0.000 1.038 70 V CB -1.270 30.572 31.823 0.031 0.000 0.651 70 V HN 0.630 nan 8.190 nan 0.000 0.450 71 T N -0.969 113.582 114.554 -0.004 0.000 2.720 71 T HA -0.222 4.128 4.350 0.000 0.000 0.268 71 T C 1.747 176.421 174.700 -0.045 0.000 1.037 71 T CA 1.923 63.980 62.100 -0.070 0.000 1.144 71 T CB -0.368 68.382 68.868 -0.197 0.000 0.864 71 T HN 0.486 nan 8.240 nan 0.000 0.444 72 Y N 1.699 122.038 120.300 0.064 0.000 2.181 72 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 72 Y C 2.974 178.950 175.900 0.127 0.000 1.146 72 Y CA 0.998 59.156 58.100 0.097 0.000 1.164 72 Y CB -1.150 37.384 38.460 0.123 0.000 0.982 72 Y HN 0.180 nan 8.280 nan 0.000 0.515 73 T N -0.227 114.473 114.554 0.244 0.000 2.674 73 T HA -0.198 4.152 4.350 0.000 0.000 0.265 73 T C 1.655 176.427 174.700 0.120 0.000 1.039 73 T CA 1.822 64.018 62.100 0.160 0.000 1.150 73 T CB -0.300 68.634 68.868 0.111 0.000 0.864 73 T HN 0.417 nan 8.240 nan 0.000 0.427 74 E N 0.103 120.361 120.200 0.097 0.000 2.110 74 E HA -0.182 4.169 4.350 0.000 0.000 0.193 74 E C 2.178 178.817 176.600 0.066 0.000 0.988 74 E CA 0.846 57.283 56.400 0.062 0.000 0.804 74 E CB -0.226 29.500 29.700 0.043 0.000 0.745 74 E HN 0.534 nan 8.360 nan 0.000 0.458 75 H N 0.388 119.474 119.070 0.028 0.000 2.423 75 H HA 0.040 4.596 4.556 0.000 0.000 0.297 75 H C 1.561 176.918 175.328 0.048 0.000 1.075 75 H CA 1.394 57.458 56.048 0.026 0.000 1.342 75 H CB 0.221 29.992 29.762 0.015 0.000 1.395 75 H HN 0.145 nan 8.280 nan 0.000 0.530 76 A N 0.687 123.577 122.820 0.117 0.000 2.238 76 A HA 0.070 4.390 4.320 0.000 0.000 0.208 76 A C 1.113 178.703 177.584 0.010 0.000 1.177 76 A CA 0.324 52.406 52.037 0.075 0.000 0.804 76 A CB -0.198 18.886 19.000 0.140 0.000 0.823 76 A HN 0.482 nan 8.150 nan 0.000 0.482 77 K N -1.121 119.271 120.400 -0.014 0.000 3.088 77 K HA -0.194 4.126 4.320 0.000 0.000 0.273 77 K C 0.120 176.726 176.600 0.010 0.000 1.111 77 K CA 0.939 57.216 56.287 -0.017 0.000 0.803 77 K CB -1.156 31.320 32.500 -0.039 0.000 1.226 77 K HN 0.635 nan 8.250 nan 0.000 0.485 78 R N 0.216 120.735 120.500 0.032 0.000 2.607 78 R HA 0.313 4.653 4.340 0.000 0.000 0.261 78 R C 0.852 177.173 176.300 0.035 0.000 1.051 78 R CA -0.590 55.532 56.100 0.036 0.000 1.110 78 R CB 0.625 30.955 30.300 0.051 0.000 1.158 78 R HN 0.021 nan 8.270 nan 0.000 0.543 79 K N -0.137 120.282 120.400 0.032 0.000 2.402 79 K HA 0.163 4.483 4.320 0.000 0.000 0.204 79 K C -0.559 176.063 176.600 0.037 0.000 1.056 79 K CA 0.237 56.542 56.287 0.031 0.000 1.069 79 K CB 1.411 33.925 32.500 0.023 0.000 0.888 79 K HN 0.409 nan 8.250 nan 0.000 0.546 80 T N 1.450 116.028 114.554 0.039 0.000 2.791 80 T HA 0.234 4.584 4.350 0.000 0.000 0.288 80 T C -0.287 174.438 174.700 0.043 0.000 0.999 80 T CA -0.489 61.635 62.100 0.039 0.000 0.952 80 T CB 2.136 71.024 68.868 0.033 0.000 0.938 80 T HN -0.240 nan 8.240 nan 0.000 0.444 81 V N 5.294 125.232 119.914 0.040 0.000 2.479 81 V HA 0.279 4.399 4.120 0.000 0.000 0.281 81 V C 1.168 177.275 176.094 0.021 0.000 1.031 81 V CA -0.252 62.071 62.300 0.038 0.000 1.038 81 V CB 0.320 32.160 31.823 0.029 0.000 0.981 81 V HN 1.073 nan 8.190 nan 0.000 0.478 82 T N 2.431 116.996 114.554 0.018 0.000 2.944 82 T HA 0.617 4.967 4.350 0.000 0.000 0.284 82 T C 1.288 175.964 174.700 -0.041 0.000 1.010 82 T CA -0.109 61.989 62.100 -0.003 0.000 1.025 82 T CB 1.849 70.718 68.868 0.001 0.000 1.079 82 T HN 0.641 nan 8.240 nan 0.000 0.516 83 A N 1.392 124.186 122.820 -0.043 0.000 1.940 83 A HA -0.063 4.258 4.320 0.000 0.000 0.219 83 A C 2.335 179.828 177.584 -0.153 0.000 1.176 83 A CA 1.456 53.449 52.037 -0.073 0.000 0.631 83 A CB -0.933 18.085 19.000 0.030 0.000 0.814 83 A HN 0.774 nan 8.150 nan 0.000 0.446 84 M N 0.167 119.647 119.600 -0.201 0.000 2.108 84 M HA -0.136 4.344 4.480 0.000 0.000 0.261 84 M C 1.524 177.473 176.300 -0.585 0.000 1.066 84 M CA 1.469 56.475 55.300 -0.490 0.000 1.107 84 M CB -1.590 30.755 32.600 -0.425 0.000 1.356 84 M HN 0.388 nan 8.290 nan 0.000 0.406 85 D N 0.032 120.306 120.400 -0.210 0.000 2.104 85 D HA -0.119 4.521 4.640 0.000 0.000 0.194 85 D C 2.288 178.551 176.300 -0.062 0.000 0.994 85 D CA 1.170 55.146 54.000 -0.041 0.000 0.830 85 D CB -0.400 40.455 40.800 0.092 0.000 0.959 85 D HN 0.171 nan 8.370 nan 0.000 0.452 86 V N 0.884 120.745 119.914 -0.088 0.000 2.343 86 V HA -0.201 3.919 4.120 0.000 0.000 0.247 86 V C 2.690 178.721 176.094 -0.106 0.000 1.051 86 V CA 0.992 63.245 62.300 -0.079 0.000 1.036 86 V CB -0.358 31.397 31.823 -0.115 0.000 0.654 86 V HN 0.048 nan 8.190 nan 0.000 0.451 87 V N -0.922 118.875 119.914 -0.195 0.000 2.343 87 V HA -0.274 3.847 4.120 0.000 0.000 0.247 87 V C 2.251 178.281 176.094 -0.106 0.000 1.051 87 V CA 2.069 64.268 62.300 -0.168 0.000 1.036 87 V CB -0.800 30.877 31.823 -0.243 0.000 0.654 87 V HN 0.534 nan 8.190 nan 0.000 0.451 88 Y N 0.646 120.845 120.300 -0.167 0.000 2.242 88 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 88 Y C 2.504 178.337 175.900 -0.112 0.000 1.137 88 Y CA 0.744 58.677 58.100 -0.278 0.000 1.181 88 Y CB -1.318 36.679 38.460 -0.771 0.000 0.989 88 Y HN 0.200 nan 8.280 nan 0.000 0.527 89 A N 0.059 122.961 122.820 0.136 0.000 1.898 89 A HA -0.108 4.212 4.320 0.000 0.000 0.216 89 A C 2.302 179.939 177.584 0.088 0.000 1.181 89 A CA 1.307 53.473 52.037 0.214 0.000 0.620 89 A CB -1.091 18.014 19.000 0.175 0.000 0.819 89 A HN 0.441 nan 8.150 nan 0.000 0.442 90 L N -0.631 120.614 121.223 0.038 0.000 2.042 90 L HA -0.231 4.109 4.340 0.000 0.000 0.210 90 L C 2.611 179.512 176.870 0.051 0.000 1.076 90 L CA 1.999 56.854 54.840 0.025 0.000 0.749 90 L CB -0.382 41.692 42.059 0.025 0.000 0.893 90 L HN 0.487 nan 8.230 nan 0.000 0.432 91 K N 0.302 120.746 120.400 0.074 0.000 2.057 91 K HA -0.169 4.151 4.320 0.000 0.000 0.207 91 K C 2.258 178.904 176.600 0.076 0.000 1.049 91 K CA 1.232 57.568 56.287 0.082 0.000 0.931 91 K CB -0.072 32.493 32.500 0.110 0.000 0.714 91 K HN 0.055 nan 8.250 nan 0.000 0.440 92 R N 0.141 120.698 120.500 0.096 0.000 2.105 92 R HA -0.096 4.244 4.340 0.000 0.000 0.239 92 R C 1.742 178.071 176.300 0.048 0.000 1.135 92 R CA 1.581 57.731 56.100 0.084 0.000 0.967 92 R CB -0.082 30.291 30.300 0.121 0.000 0.861 92 R HN 0.421 nan 8.270 nan 0.000 0.442 93 Q N -0.399 119.422 119.800 0.034 0.000 2.431 93 Q HA 0.068 4.408 4.340 0.000 0.000 0.210 93 Q C 0.751 176.773 176.000 0.036 0.000 0.958 93 Q CA 0.785 56.597 55.803 0.015 0.000 0.957 93 Q CB 0.582 29.304 28.738 -0.028 0.000 1.007 93 Q HN 0.502 nan 8.270 nan 0.000 0.511 94 G N 2.289 111.113 108.800 0.041 0.000 2.246 94 G HA2 -0.300 3.660 3.960 0.000 0.000 0.273 94 G HA3 -0.300 3.660 3.960 0.000 0.000 0.273 94 G C 0.408 175.336 174.900 0.046 0.000 1.055 94 G CA 0.476 45.600 45.100 0.039 0.000 0.851 94 G HN 0.263 nan 8.290 nan 0.000 0.500 95 R N 0.284 120.817 120.500 0.055 0.000 2.727 95 R HA 0.335 4.675 4.340 0.000 0.000 0.410 95 R C 0.919 177.247 176.300 0.047 0.000 1.101 95 R CA 0.123 56.267 56.100 0.072 0.000 1.045 95 R CB -0.280 30.100 30.300 0.133 0.000 1.380 95 R HN 0.240 nan 8.270 nan 0.000 0.587 96 T N 1.094 115.660 114.554 0.020 0.000 2.867 96 T HA -0.050 4.300 4.350 0.000 0.000 0.290 96 T C -0.225 174.455 174.700 -0.034 0.000 1.025 96 T CA 0.575 62.679 62.100 0.007 0.000 1.146 96 T CB 0.255 69.113 68.868 -0.016 0.000 1.024 96 T HN 0.079 nan 8.240 nan 0.000 0.519 97 L N 4.611 125.862 121.223 0.047 0.000 2.341 97 L HA 0.555 4.895 4.340 0.000 0.000 0.278 97 L C -1.493 175.544 176.870 0.278 0.000 1.005 97 L CA -0.886 54.012 54.840 0.096 0.000 0.818 97 L CB 1.123 43.254 42.059 0.120 0.000 1.259 97 L HN 0.469 nan 8.230 nan 0.000 0.418 98 Y N 3.594 123.959 120.300 0.109 0.000 2.360 98 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 98 Y C 1.163 177.103 175.900 0.068 0.000 1.039 98 Y CA -0.961 57.182 58.100 0.073 0.000 1.109 98 Y CB 1.926 40.406 38.460 0.033 0.000 1.201 98 Y HN 0.749 nan 8.280 nan 0.000 0.458 99 G N 1.403 110.278 108.800 0.124 0.000 2.205 99 G HA2 -0.230 3.730 3.960 0.000 0.000 0.180 99 G HA3 -0.230 3.730 3.960 0.000 0.000 0.180 99 G C 0.005 174.603 174.900 -0.504 0.000 1.004 99 G CA -0.297 44.689 45.100 -0.191 0.000 0.670 99 G HN 0.483 nan 8.290 nan 0.000 0.496 100 F N 1.021 120.974 119.950 0.005 0.000 2.775 100 F HA 0.437 4.964 4.527 0.000 0.000 0.313 100 F C 1.932 177.697 175.800 -0.059 0.000 1.121 100 F CA 0.308 58.292 58.000 -0.026 0.000 1.206 100 F CB 1.104 40.087 39.000 -0.028 0.000 1.052 100 F HN 0.172 nan 8.300 nan 0.000 0.524 101 G N 0.104 108.931 108.800 0.046 0.000 3.124 101 G HA2 0.416 4.376 3.960 0.000 0.000 0.212 101 G HA3 0.416 4.376 3.960 0.000 0.000 0.212 101 G C 0.870 175.755 174.900 -0.025 0.000 1.181 101 G CA 0.445 45.538 45.100 -0.012 0.000 0.803 101 G HN 0.620 nan 8.290 nan 0.000 0.529 102 G N 0.000 108.783 108.800 -0.028 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925