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 2v1s_1_D DATA FIRST_RESID 57 DATA SEQUENCE GSDLKDAEAV QKFFLEEIQL GEELLAQGDY EKGVDHLTNA IAVCGQPQQL DATA SEQUENCE LQVLQQTLPP PVFQMLL 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 57 G C 0.000 174.899 174.900 -0.001 0.000 0.946 57 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 58 S N -1.446 114.253 115.700 -0.001 0.000 3.135 58 S HA 0.132 4.602 4.470 0.000 0.000 0.221 58 S C -0.297 174.303 174.600 -0.000 0.000 0.534 58 S CA 0.630 58.829 58.200 -0.000 0.000 0.724 58 S CB -0.075 63.126 63.200 0.001 0.000 0.890 58 S HN 0.665 nan 8.310 nan 0.000 0.669 59 D N 3.190 123.590 120.400 -0.000 0.000 2.144 59 D HA -0.039 4.601 4.640 0.000 0.000 0.199 59 D C 2.002 178.303 176.300 0.001 0.000 0.984 59 D CA 1.221 55.221 54.000 -0.000 0.000 0.834 59 D CB -0.124 40.675 40.800 -0.001 0.000 0.955 59 D HN 0.499 nan 8.370 nan 0.000 0.465 60 L N 0.401 121.626 121.223 0.002 0.000 1.989 60 L HA -0.243 4.097 4.340 0.000 0.000 0.211 60 L C 2.287 179.161 176.870 0.007 0.000 1.071 60 L CA 1.419 56.262 54.840 0.004 0.000 0.749 60 L CB -0.105 41.957 42.059 0.004 0.000 0.890 60 L HN -0.040 nan 8.230 nan 0.000 0.431 61 K N 0.250 120.654 120.400 0.007 0.000 2.063 61 K HA -0.207 4.113 4.320 0.000 0.000 0.208 61 K C 1.682 178.289 176.600 0.011 0.000 1.048 61 K CA 1.750 58.043 56.287 0.009 0.000 0.928 61 K CB -0.285 32.218 32.500 0.006 0.000 0.713 61 K HN 0.306 nan 8.250 nan 0.000 0.442 62 D N -0.192 120.212 120.400 0.006 0.000 2.097 62 D HA -0.129 4.511 4.640 0.000 0.000 0.195 62 D C 1.748 178.057 176.300 0.014 0.000 0.989 62 D CA 1.607 55.610 54.000 0.005 0.000 0.827 62 D CB -0.387 40.413 40.800 -0.000 0.000 0.966 62 D HN 0.300 nan 8.370 nan 0.000 0.456 63 A N 1.078 123.905 122.820 0.012 0.000 1.883 63 A HA -0.239 4.081 4.320 0.000 0.000 0.217 63 A C 2.091 179.692 177.584 0.028 0.000 1.186 63 A CA 1.776 53.822 52.037 0.015 0.000 0.624 63 A CB -0.652 18.351 19.000 0.006 0.000 0.822 63 A HN 0.239 nan 8.150 nan 0.000 0.444 64 E N -0.421 119.796 120.200 0.028 0.000 2.085 64 E HA -0.133 4.217 4.350 0.000 0.000 0.194 64 E C 2.315 178.950 176.600 0.058 0.000 0.994 64 E CA 0.998 57.421 56.400 0.039 0.000 0.801 64 E CB -0.291 29.427 29.700 0.029 0.000 0.743 64 E HN 0.637 nan 8.360 nan 0.000 0.453 65 A N 0.783 123.634 122.820 0.052 0.000 1.898 65 A HA -0.129 4.191 4.320 0.000 0.000 0.216 65 A C 2.483 180.135 177.584 0.113 0.000 1.181 65 A CA 1.081 53.157 52.037 0.066 0.000 0.620 65 A CB -0.562 18.456 19.000 0.030 0.000 0.819 65 A HN 0.116 nan 8.150 nan 0.000 0.442 66 V N -0.131 119.843 119.914 0.100 0.000 2.358 66 V HA -0.306 3.814 4.120 0.000 0.000 0.246 66 V C 2.636 178.869 176.094 0.232 0.000 1.047 66 V CA 2.282 64.679 62.300 0.161 0.000 1.035 66 V CB -0.891 30.990 31.823 0.097 0.000 0.658 66 V HN 0.645 nan 8.190 nan 0.000 0.452 67 Q N -0.216 119.675 119.800 0.150 0.000 2.124 67 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 67 Q C 2.295 178.415 176.000 0.201 0.000 0.977 67 Q CA 1.865 57.762 55.803 0.157 0.000 0.850 67 Q CB -0.232 28.553 28.738 0.079 0.000 0.901 67 Q HN 0.603 nan 8.270 nan 0.000 0.429 68 K N 0.300 120.799 120.400 0.165 0.000 2.002 68 K HA -0.201 4.119 4.320 0.000 0.000 0.209 68 K C 1.798 178.502 176.600 0.173 0.000 1.048 68 K CA 1.366 57.739 56.287 0.143 0.000 0.930 68 K CB -0.244 32.326 32.500 0.118 0.000 0.714 68 K HN 0.128 nan 8.250 nan 0.000 0.438 69 F N 0.680 120.679 119.950 0.081 0.000 2.134 69 F HA -0.151 4.376 4.527 0.000 0.000 0.299 69 F C 1.855 177.706 175.800 0.086 0.000 1.097 69 F CA 1.448 59.490 58.000 0.070 0.000 1.264 69 F CB -0.505 38.541 39.000 0.075 0.000 1.001 69 F HN 0.137 nan 8.300 nan 0.000 0.479 70 F N 0.235 120.220 119.950 0.057 0.000 2.069 70 F HA -0.206 4.321 4.527 0.000 0.000 0.298 70 F C 2.057 177.798 175.800 -0.099 0.000 1.113 70 F CA 1.825 59.807 58.000 -0.030 0.000 1.214 70 F CB -0.832 38.200 39.000 0.053 0.000 0.978 70 F HN 0.050 nan 8.300 nan 0.000 0.474 71 L N 1.034 122.279 121.223 0.035 0.000 2.017 71 L HA -0.157 4.183 4.340 0.000 0.000 0.208 71 L C 2.252 178.997 176.870 -0.208 0.000 1.073 71 L CA 1.873 56.663 54.840 -0.084 0.000 0.745 71 L CB -1.168 40.946 42.059 0.092 0.000 0.894 71 L HN 0.272 nan 8.230 nan 0.000 0.432 72 E N -0.653 119.442 120.200 -0.175 0.000 2.065 72 E HA -0.264 4.086 4.350 0.000 0.000 0.201 72 E C 2.024 178.417 176.600 -0.346 0.000 1.016 72 E CA 1.738 58.005 56.400 -0.221 0.000 0.818 72 E CB -0.099 29.489 29.700 -0.187 0.000 0.749 72 E HN 0.526 nan 8.360 nan 0.000 0.453 73 E N 0.414 120.318 120.200 -0.493 0.000 2.072 73 E HA -0.167 4.183 4.350 0.000 0.000 0.191 73 E C 2.393 178.765 176.600 -0.380 0.000 0.985 73 E CA 1.034 57.132 56.400 -0.503 0.000 0.801 73 E CB -0.304 29.021 29.700 -0.625 0.000 0.750 73 E HN 0.498 nan 8.360 nan 0.000 0.452 74 I N -0.954 119.339 120.570 -0.462 0.000 2.286 74 I HA -0.270 3.900 4.170 0.000 0.000 0.248 74 I C 2.374 178.352 176.117 -0.232 0.000 1.115 74 I CA 1.393 62.479 61.300 -0.358 0.000 1.392 74 I CB -0.486 37.226 38.000 -0.480 0.000 1.065 74 I HN -0.045 nan 8.210 nan 0.000 0.418 75 Q N 0.832 120.492 119.800 -0.234 0.000 2.084 75 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 75 Q C 2.251 178.150 176.000 -0.169 0.000 0.978 75 Q CA 1.692 57.395 55.803 -0.166 0.000 0.844 75 Q CB -0.065 28.587 28.738 -0.144 0.000 0.898 75 Q HN 0.470 nan 8.270 nan 0.000 0.426 76 L N -0.806 120.273 121.223 -0.240 0.000 2.044 76 L HA -0.047 4.293 4.340 0.000 0.000 0.205 76 L C 2.265 179.033 176.870 -0.171 0.000 1.075 76 L CA 1.744 56.424 54.840 -0.268 0.000 0.747 76 L CB -1.094 40.650 42.059 -0.526 0.000 0.903 76 L HN 0.275 nan 8.230 nan 0.000 0.435 77 G N -0.896 107.825 108.800 -0.131 0.000 2.599 77 G HA2 -0.393 3.567 3.960 0.000 0.000 0.219 77 G HA3 -0.393 3.567 3.960 0.000 0.000 0.219 77 G C 1.544 176.423 174.900 -0.034 0.000 1.193 77 G CA 1.152 46.242 45.100 -0.017 0.000 0.778 77 G HN 0.467 nan 8.290 nan 0.000 0.589 78 E N 0.003 120.167 120.200 -0.060 0.000 2.153 78 E HA -0.142 4.208 4.350 0.000 0.000 0.194 78 E C 2.254 178.822 176.600 -0.054 0.000 0.988 78 E CA 1.220 57.594 56.400 -0.044 0.000 0.811 78 E CB -0.067 29.604 29.700 -0.049 0.000 0.746 78 E HN 0.533 nan 8.360 nan 0.000 0.466 79 E N 0.544 120.701 120.200 -0.072 0.000 2.000 79 E HA -0.192 4.158 4.350 0.000 0.000 0.199 79 E C 2.052 178.607 176.600 -0.075 0.000 1.011 79 E CA 1.837 58.193 56.400 -0.073 0.000 0.836 79 E CB -0.184 29.464 29.700 -0.087 0.000 0.778 79 E HN 0.352 nan 8.360 nan 0.000 0.462 80 L N 0.145 121.322 121.223 -0.076 0.000 2.492 80 L HA 0.127 4.467 4.340 0.000 0.000 0.223 80 L C 2.160 178.933 176.870 -0.162 0.000 1.132 80 L CA 0.809 55.593 54.840 -0.094 0.000 0.850 80 L CB -1.106 40.916 42.059 -0.061 0.000 0.966 80 L HN 0.195 nan 8.230 nan 0.000 0.454 81 L N 1.773 122.909 121.223 -0.144 0.000 2.005 81 L HA -0.013 4.327 4.340 0.000 0.000 0.207 81 L C 2.858 179.559 176.870 -0.282 0.000 1.072 81 L CA 2.082 56.790 54.840 -0.221 0.000 0.744 81 L CB -0.612 41.423 42.059 -0.040 0.000 0.895 81 L HN 0.259 nan 8.230 nan 0.000 0.433 82 A N -1.560 121.186 122.820 -0.122 0.000 1.902 82 A HA -0.142 4.178 4.320 0.000 0.000 0.217 82 A C 1.315 178.832 177.584 -0.111 0.000 1.181 82 A CA 1.214 53.206 52.037 -0.075 0.000 0.623 82 A CB -0.338 18.641 19.000 -0.034 0.000 0.818 82 A HN 0.554 nan 8.150 nan 0.000 0.443 83 Q N -0.447 119.277 119.800 -0.126 0.000 2.571 83 Q HA 0.469 4.809 4.340 0.000 0.000 0.243 83 Q C 0.132 176.047 176.000 -0.142 0.000 1.055 83 Q CA 0.473 56.211 55.803 -0.108 0.000 0.815 83 Q CB 0.670 29.367 28.738 -0.069 0.000 1.151 83 Q HN 0.754 nan 8.270 nan 0.000 0.519 84 G N 2.217 110.899 108.800 -0.196 0.000 2.297 84 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 84 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 84 G C -1.102 173.607 174.900 -0.319 0.000 1.267 84 G CA -0.523 44.466 45.100 -0.185 0.000 1.127 84 G HN 0.559 nan 8.290 nan 0.000 0.498 85 D N 0.001 120.282 120.400 -0.200 0.000 2.382 85 D HA 0.282 4.922 4.640 0.000 0.000 0.240 85 D C 0.367 176.513 176.300 -0.258 0.000 1.146 85 D CA 0.128 54.039 54.000 -0.148 0.000 0.897 85 D CB 0.762 41.543 40.800 -0.031 0.000 1.197 85 D HN 0.456 nan 8.370 nan 0.000 0.432 86 Y N -0.908 119.393 120.300 0.002 0.000 2.458 86 Y HA 0.081 4.631 4.550 0.000 0.000 0.256 86 Y C 2.139 178.034 175.900 -0.009 0.000 1.159 86 Y CA -0.199 57.902 58.100 0.001 0.000 1.261 86 Y CB 0.137 38.598 38.460 0.002 0.000 1.119 86 Y HN 0.464 nan 8.280 nan 0.000 0.524 87 E N 1.373 121.635 120.200 0.103 0.000 2.028 87 E HA -0.139 4.211 4.350 0.000 0.000 0.191 87 E C 1.709 178.308 176.600 -0.003 0.000 0.988 87 E CA 1.582 58.007 56.400 0.043 0.000 0.799 87 E CB 0.068 29.783 29.700 0.025 0.000 0.755 87 E HN 0.218 nan 8.360 nan 0.000 0.447 88 K N -0.654 119.737 120.400 -0.015 0.000 2.288 88 K HA 0.031 4.351 4.320 0.000 0.000 0.201 88 K C 2.026 178.623 176.600 -0.004 0.000 1.048 88 K CA 0.720 56.977 56.287 -0.049 0.000 0.956 88 K CB -0.027 32.472 32.500 -0.002 0.000 0.746 88 K HN 0.250 nan 8.250 nan 0.000 0.461 89 G N 0.989 109.806 108.800 0.028 0.000 2.404 89 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 89 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 89 G C 1.531 176.460 174.900 0.049 0.000 1.174 89 G CA 0.488 45.619 45.100 0.052 0.000 0.780 89 G HN 0.066 nan 8.290 nan 0.000 0.537 90 V N 1.507 121.445 119.914 0.041 0.000 2.407 90 V HA -0.175 3.945 4.120 0.000 0.000 0.248 90 V C 2.550 178.632 176.094 -0.020 0.000 1.055 90 V CA 2.050 64.362 62.300 0.020 0.000 1.049 90 V CB -0.302 31.532 31.823 0.018 0.000 0.662 90 V HN 0.486 nan 8.190 nan 0.000 0.455 91 D N -0.532 119.827 120.400 -0.068 0.000 2.104 91 D HA -0.254 4.386 4.640 0.000 0.000 0.194 91 D C 1.996 178.202 176.300 -0.155 0.000 0.994 91 D CA 1.766 55.680 54.000 -0.143 0.000 0.830 91 D CB -0.096 40.555 40.800 -0.249 0.000 0.959 91 D HN 0.536 nan 8.370 nan 0.000 0.452 92 H N -0.269 118.775 119.070 -0.044 0.000 2.333 92 H HA -0.037 4.519 4.556 0.000 0.000 0.302 92 H C 2.274 177.533 175.328 -0.115 0.000 1.075 92 H CA 0.433 56.426 56.048 -0.092 0.000 1.348 92 H CB -0.252 29.439 29.762 -0.118 0.000 1.393 92 H HN 0.171 nan 8.280 nan 0.000 0.509 93 L N 0.647 121.891 121.223 0.035 0.000 2.129 93 L HA -0.158 4.182 4.340 0.000 0.000 0.212 93 L C 2.412 179.285 176.870 0.004 0.000 1.087 93 L CA 1.499 56.333 54.840 -0.011 0.000 0.757 93 L CB -1.157 40.911 42.059 0.015 0.000 0.896 93 L HN 0.241 nan 8.230 nan 0.000 0.434 94 T N -0.834 113.724 114.554 0.008 0.000 2.770 94 T HA -0.106 4.244 4.350 0.000 0.000 0.263 94 T C 1.726 176.460 174.700 0.057 0.000 1.039 94 T CA 1.210 63.322 62.100 0.020 0.000 1.142 94 T CB -0.156 68.710 68.868 -0.002 0.000 0.868 94 T HN 0.303 nan 8.240 nan 0.000 0.435 95 N N 1.751 120.491 118.700 0.067 0.000 2.069 95 N HA -0.063 4.677 4.740 0.000 0.000 0.191 95 N C 2.119 177.730 175.510 0.170 0.000 1.031 95 N CA 1.461 54.606 53.050 0.160 0.000 0.852 95 N CB -0.737 37.862 38.487 0.187 0.000 1.018 95 N HN 0.420 nan 8.380 nan 0.000 0.423 96 A N 1.883 124.711 122.820 0.013 0.000 1.865 96 A HA -0.134 4.186 4.320 0.000 0.000 0.217 96 A C 2.278 180.010 177.584 0.247 0.000 1.191 96 A CA 1.671 53.699 52.037 -0.014 0.000 0.623 96 A CB -0.925 17.853 19.000 -0.369 0.000 0.826 96 A HN 0.468 nan 8.150 nan 0.000 0.444 97 I N -2.653 118.018 120.570 0.169 0.000 2.361 97 I HA -0.071 4.099 4.170 0.000 0.000 0.251 97 I C 2.355 178.574 176.117 0.169 0.000 1.133 97 I CA 1.433 62.848 61.300 0.192 0.000 1.413 97 I CB -0.562 37.511 38.000 0.122 0.000 1.073 97 I HN 0.194 nan 8.210 nan 0.000 0.424 98 A N 1.942 124.856 122.820 0.157 0.000 1.969 98 A HA -0.073 4.247 4.320 0.000 0.000 0.218 98 A C 2.293 179.967 177.584 0.150 0.000 1.169 98 A CA 1.947 54.065 52.037 0.135 0.000 0.635 98 A CB -0.958 18.119 19.000 0.128 0.000 0.810 98 A HN 0.544 nan 8.150 nan 0.000 0.445 99 V N -3.753 116.294 119.914 0.223 0.000 3.623 99 V HA 0.183 4.303 4.120 0.000 0.000 0.271 99 V C 0.854 177.033 176.094 0.141 0.000 1.248 99 V CA -0.141 62.281 62.300 0.203 0.000 1.156 99 V CB -1.677 30.336 31.823 0.316 0.000 0.870 99 V HN 0.497 nan 8.190 nan 0.000 0.453 100 C N 1.371 120.752 119.300 0.135 0.000 2.319 100 C HA 0.786 5.246 4.460 0.000 0.000 0.335 100 C C 1.997 177.010 174.990 0.038 0.000 1.274 100 C CA 0.297 59.344 59.018 0.048 0.000 1.806 100 C CB 0.519 28.310 27.740 0.085 0.000 2.329 100 C HN 0.604 nan 8.230 nan 0.000 0.524 101 G N 3.055 111.858 108.800 0.005 0.000 2.408 101 G HA2 0.042 4.002 3.960 0.000 0.000 0.215 101 G HA3 0.042 4.002 3.960 0.000 0.000 0.215 101 G C 0.483 175.392 174.900 0.015 0.000 1.156 101 G CA 0.612 45.719 45.100 0.010 0.000 0.793 101 G HN 0.878 nan 8.290 nan 0.000 0.535 102 Q N 0.058 119.863 119.800 0.010 0.000 3.064 102 Q HA 0.350 4.690 4.340 0.000 0.000 0.258 102 Q C -2.512 173.504 176.000 0.027 0.000 0.972 102 Q CA -1.725 54.088 55.803 0.017 0.000 0.761 102 Q CB 2.189 30.931 28.738 0.007 0.000 1.281 102 Q HN 0.116 nan 8.270 nan 0.000 0.455 103 P HA 0.019 nan 4.420 nan 0.000 0.256 103 P C 0.467 177.818 177.300 0.085 0.000 1.384 103 P CA 0.139 63.285 63.100 0.077 0.000 0.879 103 P CB 0.539 32.301 31.700 0.103 0.000 1.403 104 Q N 0.217 120.056 119.800 0.065 0.000 2.124 104 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 104 Q C 1.967 178.005 176.000 0.062 0.000 0.977 104 Q CA 1.615 57.459 55.803 0.068 0.000 0.850 104 Q CB -0.317 28.450 28.738 0.049 0.000 0.901 104 Q HN 0.366 nan 8.270 nan 0.000 0.429 105 Q N 0.248 120.077 119.800 0.049 0.000 2.119 105 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 105 Q C 1.901 177.936 176.000 0.058 0.000 0.972 105 Q CA 0.923 56.750 55.803 0.040 0.000 0.847 105 Q CB -0.161 28.594 28.738 0.027 0.000 0.903 105 Q HN 0.249 nan 8.270 nan 0.000 0.433 106 L N -0.101 121.175 121.223 0.088 0.000 2.072 106 L HA -0.059 4.281 4.340 0.000 0.000 0.205 106 L C 1.709 178.657 176.870 0.130 0.000 1.079 106 L CA 1.513 56.428 54.840 0.125 0.000 0.752 106 L CB -0.299 41.870 42.059 0.184 0.000 0.906 106 L HN 0.210 nan 8.230 nan 0.000 0.436 107 L N -0.753 120.560 121.223 0.149 0.000 2.083 107 L HA -0.206 4.134 4.340 0.000 0.000 0.209 107 L C 2.657 179.583 176.870 0.094 0.000 1.083 107 L CA 1.435 56.413 54.840 0.230 0.000 0.752 107 L CB -0.570 41.649 42.059 0.267 0.000 0.899 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 Q N -0.085 119.731 119.800 0.025 0.000 2.079 108 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 108 Q C 2.144 178.096 176.000 -0.082 0.000 0.974 108 Q CA 1.664 57.429 55.803 -0.063 0.000 0.840 108 Q CB -0.230 28.492 28.738 -0.027 0.000 0.898 108 Q HN 0.277 nan 8.270 nan 0.000 0.430 109 V N 0.244 120.146 119.914 -0.019 0.000 2.332 109 V HA -0.252 3.868 4.120 0.000 0.000 0.248 109 V C 2.074 178.153 176.094 -0.025 0.000 1.055 109 V CA 1.390 63.683 62.300 -0.011 0.000 1.038 109 V CB -0.549 31.292 31.823 0.029 0.000 0.651 109 V HN 0.323 nan 8.190 nan 0.000 0.450 110 L N 0.463 121.688 121.223 0.004 0.000 2.027 110 L HA -0.179 4.161 4.340 0.000 0.000 0.206 110 L C 2.731 179.504 176.870 -0.162 0.000 1.074 110 L CA 2.143 57.008 54.840 0.042 0.000 0.745 110 L CB -1.189 41.018 42.059 0.247 0.000 0.898 110 L HN 0.596 nan 8.230 nan 0.000 0.433 111 Q N -1.166 118.276 119.800 -0.596 0.000 2.369 111 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 111 Q C 1.568 177.315 176.000 -0.422 0.000 0.963 111 Q CA 1.098 56.287 55.803 -1.023 0.000 0.894 111 Q CB -0.317 27.475 28.738 -1.578 0.000 0.965 111 Q HN 0.586 nan 8.270 nan 0.000 0.475 112 Q N 0.056 119.707 119.800 -0.249 0.000 2.425 112 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 112 Q C 0.456 176.408 176.000 -0.081 0.000 0.933 112 Q CA 1.012 56.734 55.803 -0.136 0.000 0.939 112 Q CB 0.819 29.499 28.738 -0.096 0.000 1.044 112 Q HN 0.375 nan 8.270 nan 0.000 0.513 113 T N -0.497 114.016 114.554 -0.069 0.000 3.016 113 T HA 0.192 4.542 4.350 0.000 0.000 0.271 113 T C -0.139 174.565 174.700 0.008 0.000 0.968 113 T CA -0.158 61.929 62.100 -0.021 0.000 0.891 113 T CB 0.676 69.541 68.868 -0.005 0.000 1.149 113 T HN -0.074 nan 8.240 nan 0.000 0.524 114 L N 2.500 123.731 121.223 0.013 0.000 2.331 114 L HA 0.569 4.909 4.340 0.000 0.000 0.275 114 L C -2.423 174.477 176.870 0.051 0.000 1.022 114 L CA -2.765 52.118 54.840 0.071 0.000 0.812 114 L CB 0.641 42.793 42.059 0.154 0.000 1.257 114 L HN -0.115 nan 8.230 nan 0.000 0.435 115 P HA 0.168 nan 4.420 nan 0.000 0.269 115 P C -1.965 175.364 177.300 0.047 0.000 1.215 115 P CA -0.983 62.135 63.100 0.030 0.000 0.780 115 P CB 0.000 31.707 31.700 0.011 0.000 0.898 116 P HA -0.164 nan 4.420 nan 0.000 0.215 116 P C -1.063 176.283 177.300 0.077 0.000 1.163 116 P CA 2.676 65.815 63.100 0.065 0.000 0.894 116 P CB -1.714 30.005 31.700 0.032 0.000 0.791 117 P HA -0.030 nan 4.420 nan 0.000 0.225 117 P C 1.466 178.734 177.300 -0.054 0.000 1.156 117 P CA 1.039 64.123 63.100 -0.028 0.000 0.787 117 P CB -0.333 31.325 31.700 -0.070 0.000 0.802 118 V N -0.796 119.085 119.914 -0.054 0.000 2.453 118 V HA -0.159 3.961 4.120 0.000 0.000 0.247 118 V C 2.360 178.489 176.094 0.058 0.000 1.048 118 V CA 1.320 63.589 62.300 -0.053 0.000 1.049 118 V CB -1.429 30.372 31.823 -0.038 0.000 0.672 118 V HN -0.039 nan 8.190 nan 0.000 0.457 119 F N 1.570 121.507 119.950 -0.021 0.000 2.259 119 F HA -0.156 4.371 4.527 0.000 0.000 0.298 119 F C 2.591 178.387 175.800 -0.007 0.000 1.088 119 F CA 1.945 59.943 58.000 -0.003 0.000 1.358 119 F CB -0.226 38.775 39.000 0.001 0.000 1.040 119 F HN 0.274 nan 8.300 nan 0.000 0.505 120 Q N 0.053 119.833 119.800 -0.034 0.000 2.172 120 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 120 Q C 1.442 177.357 176.000 -0.143 0.000 0.964 120 Q CA 1.099 56.836 55.803 -0.110 0.000 0.855 120 Q CB -0.419 28.310 28.738 -0.014 0.000 0.918 120 Q HN 0.435 nan 8.270 nan 0.000 0.444 121 M N 1.482 121.018 119.600 -0.106 0.000 3.596 121 M HA 0.155 4.635 4.480 0.000 0.000 0.219 121 M C -0.658 175.578 176.300 -0.106 0.000 1.471 121 M CA 0.212 55.458 55.300 -0.091 0.000 1.644 121 M CB 0.150 32.709 32.600 -0.068 0.000 1.083 121 M HN 0.520 nan 8.290 nan 0.000 0.579 122 L N 1.190 122.306 121.223 -0.178 0.000 1.355 122 L HA 0.226 4.566 4.340 0.000 0.000 0.124 122 L C -0.763 175.943 176.870 -0.273 0.000 1.354 122 L CA 0.466 55.186 54.840 -0.200 0.000 1.228 122 L CB -0.096 41.836 42.059 -0.212 0.000 2.529 122 L HN 0.364 nan 8.230 nan 0.000 0.476 123 L N 0.000 120.964 121.223 -0.432 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.643 54.840 -0.329 0.000 0.813 123 L CB 0.000 41.818 42.059 -0.402 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502