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 1tzy_1_B DATA FIRST_RESID 33 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SS 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.284 176.300 -0.026 0.000 0.893 33 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 33 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 34 K N 1.213 121.601 120.400 -0.020 0.000 2.090 34 K HA 0.199 4.519 4.320 -0.000 0.000 0.250 34 K C 0.147 176.722 176.600 -0.041 0.000 1.004 34 K CA -0.747 55.525 56.287 -0.026 0.000 0.919 34 K CB 1.145 33.643 32.500 -0.002 0.000 1.045 34 K HN -0.064 nan 8.250 nan 0.000 0.471 35 E N 0.823 120.981 120.200 -0.070 0.000 2.414 35 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 35 E C -0.709 175.821 176.600 -0.116 0.000 1.000 35 E CA 0.471 56.781 56.400 -0.151 0.000 0.914 35 E CB 0.598 30.146 29.700 -0.253 0.000 0.948 35 E HN 0.374 nan 8.360 nan 0.000 0.444 36 S N 3.743 119.348 115.700 -0.158 0.000 2.499 36 S HA 0.276 4.746 4.470 -0.000 0.000 0.279 36 S C -0.597 173.899 174.600 -0.174 0.000 1.219 36 S CA -0.438 57.720 58.200 -0.070 0.000 1.062 36 S CB 0.239 63.421 63.200 -0.030 0.000 0.978 36 S HN 0.578 nan 8.310 nan 0.000 0.489 37 Y N 2.513 122.884 120.300 0.119 0.000 2.660 37 Y HA 0.244 4.794 4.550 -0.000 0.000 0.254 37 Y C 2.046 178.036 175.900 0.150 0.000 1.176 37 Y CA -0.372 57.880 58.100 0.253 0.000 1.195 37 Y CB 0.150 38.746 38.460 0.226 0.000 1.190 37 Y HN 0.598 nan 8.280 nan 0.000 0.535 38 S N 0.629 116.410 115.700 0.134 0.000 2.365 38 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 38 S C 1.986 176.619 174.600 0.055 0.000 1.039 38 S CA 1.555 59.782 58.200 0.045 0.000 1.033 38 S CB -0.176 63.053 63.200 0.048 0.000 0.887 38 S HN 0.401 nan 8.310 nan 0.000 0.447 39 I N 0.609 121.130 120.570 -0.082 0.000 2.208 39 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 39 I C 2.085 178.118 176.117 -0.140 0.000 1.097 39 I CA 1.611 62.814 61.300 -0.161 0.000 1.363 39 I CB -1.903 35.781 38.000 -0.526 0.000 1.051 39 I HN 0.316 nan 8.210 nan 0.000 0.413 40 Y N 0.915 121.320 120.300 0.174 0.000 2.263 40 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 40 Y C 2.798 178.778 175.900 0.135 0.000 1.130 40 Y CA 1.032 59.227 58.100 0.158 0.000 1.179 40 Y CB -1.396 37.173 38.460 0.182 0.000 0.998 40 Y HN 0.014 nan 8.280 nan 0.000 0.532 41 V N -0.472 119.575 119.914 0.222 0.000 2.407 41 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 41 V C 1.849 177.971 176.094 0.047 0.000 1.055 41 V CA 1.712 64.070 62.300 0.098 0.000 1.049 41 V CB -0.703 31.140 31.823 0.033 0.000 0.662 41 V HN 0.475 nan 8.190 nan 0.000 0.455 42 Y N 0.908 121.245 120.300 0.061 0.000 2.114 42 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 42 Y C 2.700 178.627 175.900 0.045 0.000 1.165 42 Y CA 2.617 60.739 58.100 0.037 0.000 1.148 42 Y CB -0.154 38.307 38.460 0.003 0.000 0.972 42 Y HN 0.248 nan 8.280 nan 0.000 0.504 43 K N -0.614 119.924 120.400 0.231 0.000 2.057 43 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 43 K C 1.944 178.625 176.600 0.134 0.000 1.050 43 K CA 1.529 57.912 56.287 0.160 0.000 0.935 43 K CB -0.477 32.115 32.500 0.155 0.000 0.715 43 K HN 0.100 nan 8.250 nan 0.000 0.439 44 V N 1.796 121.791 119.914 0.135 0.000 2.407 44 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 44 V C 2.175 178.315 176.094 0.076 0.000 1.055 44 V CA 1.408 63.766 62.300 0.097 0.000 1.049 44 V CB -0.384 31.495 31.823 0.094 0.000 0.662 44 V HN 0.269 nan 8.190 nan 0.000 0.455 45 L N 0.232 121.512 121.223 0.094 0.000 2.083 45 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 45 L C 2.364 179.299 176.870 0.109 0.000 1.083 45 L CA 1.917 56.816 54.840 0.098 0.000 0.752 45 L CB -0.753 41.369 42.059 0.104 0.000 0.899 45 L HN 0.202 nan 8.230 nan 0.000 0.433 46 K N -0.664 119.805 120.400 0.116 0.000 2.097 46 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 46 K C 2.005 178.643 176.600 0.063 0.000 1.050 46 K CA 1.564 57.908 56.287 0.096 0.000 0.938 46 K CB -0.206 32.350 32.500 0.093 0.000 0.718 46 K HN 0.574 nan 8.250 nan 0.000 0.442 47 Q N 0.354 120.185 119.800 0.051 0.000 2.167 47 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 47 Q C 2.133 178.124 176.000 -0.016 0.000 0.970 47 Q CA 1.039 56.856 55.803 0.024 0.000 0.855 47 Q CB 0.013 28.767 28.738 0.028 0.000 0.911 47 Q HN 0.085 nan 8.270 nan 0.000 0.438 48 V N -0.874 119.014 119.914 -0.045 0.000 2.825 48 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 48 V C -0.220 175.669 176.094 -0.343 0.000 1.068 48 V CA 0.994 63.178 62.300 -0.193 0.000 1.088 48 V CB 0.183 31.873 31.823 -0.221 0.000 0.733 48 V HN 0.314 nan 8.190 nan 0.000 0.468 49 H N -0.591 118.496 119.070 0.028 0.000 2.596 49 H HA 0.294 4.850 4.556 -0.000 0.000 0.240 49 H C -2.243 173.105 175.328 0.032 0.000 1.406 49 H CA -1.196 54.867 56.048 0.025 0.000 1.504 49 H CB 1.494 31.268 29.762 0.019 0.000 1.688 49 H HN 0.180 nan 8.280 nan 0.000 0.546 50 P HA -0.180 nan 4.420 nan 0.000 0.218 50 P C 1.197 178.547 177.300 0.082 0.000 1.149 50 P CA 1.119 64.273 63.100 0.089 0.000 0.817 50 P CB 0.327 32.063 31.700 0.061 0.000 0.785 51 D N -0.608 119.843 120.400 0.085 0.000 2.254 51 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 51 D C 0.853 177.179 176.300 0.042 0.000 0.998 51 D CA 1.574 55.608 54.000 0.057 0.000 0.885 51 D CB -1.347 39.481 40.800 0.048 0.000 0.915 51 D HN 0.265 nan 8.370 nan 0.000 0.460 52 T N -1.800 112.791 114.554 0.062 0.000 2.886 52 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 52 T C 0.290 175.030 174.700 0.066 0.000 1.012 52 T CA -0.451 61.668 62.100 0.032 0.000 0.982 52 T CB 2.067 70.907 68.868 -0.045 0.000 1.018 52 T HN 0.096 nan 8.240 nan 0.000 0.451 53 G N 2.074 110.908 108.800 0.057 0.000 2.525 53 G HA2 0.685 4.645 3.960 -0.000 0.000 0.287 53 G HA3 0.685 4.645 3.960 -0.000 0.000 0.287 53 G C -0.869 174.070 174.900 0.065 0.000 1.350 53 G CA -0.821 44.335 45.100 0.093 0.000 1.039 53 G HN 1.084 nan 8.290 nan 0.000 0.513 54 I N -0.453 120.162 120.570 0.074 0.000 2.649 54 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 54 I C 0.253 176.381 176.117 0.018 0.000 1.222 54 I CA -0.713 60.591 61.300 0.008 0.000 1.046 54 I CB 1.888 39.847 38.000 -0.068 0.000 1.272 54 I HN 0.720 nan 8.210 nan 0.000 0.425 55 S N 3.881 119.585 115.700 0.005 0.000 2.608 55 S HA 0.171 4.641 4.470 -0.000 0.000 0.261 55 S C 1.223 175.826 174.600 0.004 0.000 1.314 55 S CA 0.149 58.358 58.200 0.015 0.000 0.992 55 S CB 1.451 64.655 63.200 0.007 0.000 0.935 55 S HN 0.813 nan 8.310 nan 0.000 0.564 56 S N 0.940 116.651 115.700 0.019 0.000 2.428 56 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 56 S C 1.543 176.144 174.600 0.002 0.000 1.014 56 S CA 0.659 58.867 58.200 0.014 0.000 0.957 56 S CB -0.509 62.708 63.200 0.029 0.000 0.784 56 S HN 0.732 nan 8.310 nan 0.000 0.499 57 K N 1.991 122.393 120.400 0.002 0.000 2.057 57 K HA 0.215 4.535 4.320 -0.000 0.000 0.206 57 K C 2.407 179.003 176.600 -0.006 0.000 1.050 57 K CA 1.181 57.468 56.287 0.000 0.000 0.935 57 K CB -0.714 31.787 32.500 0.001 0.000 0.715 57 K HN 0.453 nan 8.250 nan 0.000 0.439 58 A N 0.357 123.168 122.820 -0.015 0.000 1.933 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 58 A C 2.100 179.663 177.584 -0.036 0.000 1.175 58 A CA 1.716 53.737 52.037 -0.027 0.000 0.628 58 A CB -0.445 18.535 19.000 -0.034 0.000 0.814 58 A HN 0.300 nan 8.150 nan 0.000 0.444 59 M N 0.328 119.899 119.600 -0.049 0.000 2.175 59 M HA 0.039 4.519 4.480 -0.000 0.000 0.264 59 M C 1.950 178.244 176.300 -0.011 0.000 1.063 59 M CA 1.613 56.872 55.300 -0.068 0.000 1.119 59 M CB -1.011 31.520 32.600 -0.115 0.000 1.377 59 M HN 0.299 nan 8.290 nan 0.000 0.415 60 G N 0.173 108.975 108.800 0.003 0.000 2.440 60 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 60 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 60 G C 1.530 176.451 174.900 0.036 0.000 1.154 60 G CA 1.405 46.518 45.100 0.023 0.000 0.767 60 G HN 0.538 nan 8.290 nan 0.000 0.552 61 I N 0.530 121.116 120.570 0.026 0.000 2.179 61 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 61 I C 2.885 179.049 176.117 0.078 0.000 1.088 61 I CA 0.964 62.288 61.300 0.040 0.000 1.357 61 I CB -0.148 37.859 38.000 0.010 0.000 1.051 61 I HN 0.084 nan 8.210 nan 0.000 0.409 62 M N 0.002 119.637 119.600 0.058 0.000 2.159 62 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 62 M C 2.026 178.419 176.300 0.156 0.000 1.063 62 M CA 1.595 56.958 55.300 0.106 0.000 1.110 62 M CB -1.511 31.114 32.600 0.042 0.000 1.374 62 M HN 0.287 nan 8.290 nan 0.000 0.411 63 N N 0.366 119.138 118.700 0.120 0.000 2.120 63 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 63 N C 1.828 177.412 175.510 0.124 0.000 1.024 63 N CA 1.335 54.477 53.050 0.152 0.000 0.852 63 N CB -0.242 38.328 38.487 0.139 0.000 1.003 63 N HN 0.266 nan 8.380 nan 0.000 0.424 64 S N 0.708 116.472 115.700 0.107 0.000 2.368 64 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 64 S C 1.685 176.340 174.600 0.092 0.000 1.030 64 S CA 0.613 58.864 58.200 0.086 0.000 0.999 64 S CB -0.393 62.853 63.200 0.077 0.000 0.844 64 S HN 0.370 nan 8.310 nan 0.000 0.459 65 F N 2.674 122.621 119.950 -0.005 0.000 2.069 65 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 65 F C 2.153 177.930 175.800 -0.038 0.000 1.113 65 F CA 1.263 59.251 58.000 -0.019 0.000 1.214 65 F CB -0.754 38.231 39.000 -0.025 0.000 0.978 65 F HN -0.026 nan 8.300 nan 0.000 0.474 66 V N 0.821 120.610 119.914 -0.209 0.000 2.343 66 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 66 V C 1.986 177.894 176.094 -0.309 0.000 1.051 66 V CA 2.357 64.395 62.300 -0.435 0.000 1.036 66 V CB -1.066 30.422 31.823 -0.558 0.000 0.654 66 V HN 0.380 nan 8.190 nan 0.000 0.451 67 N N 0.211 118.834 118.700 -0.128 0.000 2.104 67 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 67 N C 1.696 177.186 175.510 -0.033 0.000 1.024 67 N CA 1.530 54.559 53.050 -0.036 0.000 0.853 67 N CB -0.248 38.248 38.487 0.016 0.000 1.008 67 N HN 0.528 nan 8.380 nan 0.000 0.424 68 D N 0.786 121.137 120.400 -0.081 0.000 2.084 68 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 68 D C 1.768 178.008 176.300 -0.101 0.000 0.990 68 D CA 0.980 54.939 54.000 -0.069 0.000 0.826 68 D CB -0.088 40.676 40.800 -0.060 0.000 0.971 68 D HN 0.070 nan 8.370 nan 0.000 0.453 69 I N 0.362 120.777 120.570 -0.258 0.000 2.226 69 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 69 I C 2.356 178.408 176.117 -0.108 0.000 1.100 69 I CA 0.733 61.879 61.300 -0.257 0.000 1.374 69 I CB -1.393 36.304 38.000 -0.505 0.000 1.057 69 I HN 0.071 nan 8.210 nan 0.000 0.413 70 F N 2.277 122.095 119.950 -0.221 0.000 2.069 70 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 70 F C 2.501 178.249 175.800 -0.087 0.000 1.113 70 F CA 1.974 59.892 58.000 -0.136 0.000 1.214 70 F CB -0.392 38.546 39.000 -0.104 0.000 0.978 70 F HN 0.136 nan 8.300 nan 0.000 0.474 71 E N -0.235 120.167 120.200 0.337 0.000 2.077 71 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 71 E C 2.311 178.951 176.600 0.066 0.000 0.989 71 E CA 1.450 57.974 56.400 0.206 0.000 0.800 71 E CB -0.191 29.576 29.700 0.111 0.000 0.746 71 E HN 0.438 nan 8.360 nan 0.000 0.452 72 R N 0.345 120.851 120.500 0.011 0.000 2.073 72 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 72 R C 2.430 178.705 176.300 -0.043 0.000 1.134 72 R CA 1.182 57.270 56.100 -0.020 0.000 0.952 72 R CB -0.362 29.917 30.300 -0.035 0.000 0.850 72 R HN 0.205 nan 8.270 nan 0.000 0.433 73 I N 0.671 121.191 120.570 -0.082 0.000 2.202 73 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 73 I C 2.676 178.717 176.117 -0.128 0.000 1.091 73 I CA 1.232 62.461 61.300 -0.119 0.000 1.368 73 I CB -0.438 37.453 38.000 -0.181 0.000 1.058 73 I HN 0.188 nan 8.210 nan 0.000 0.410 74 A N 0.965 123.685 122.820 -0.168 0.000 1.883 74 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 74 A C 2.440 180.001 177.584 -0.039 0.000 1.186 74 A CA 1.993 53.953 52.037 -0.129 0.000 0.624 74 A CB -1.534 17.396 19.000 -0.117 0.000 0.822 74 A HN 0.468 nan 8.150 nan 0.000 0.444 75 G N -0.497 108.297 108.800 -0.010 0.000 2.440 75 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 75 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 75 G C 1.497 176.390 174.900 -0.010 0.000 1.154 75 G CA 1.504 46.603 45.100 -0.002 0.000 0.767 75 G HN 0.579 nan 8.290 nan 0.000 0.552 76 E N 0.890 121.079 120.200 -0.019 0.000 2.107 76 E HA 0.135 4.485 4.350 -0.000 0.000 0.191 76 E C 2.667 179.265 176.600 -0.004 0.000 0.982 76 E CA 1.297 57.689 56.400 -0.013 0.000 0.809 76 E CB -0.576 29.113 29.700 -0.018 0.000 0.756 76 E HN 0.267 nan 8.360 nan 0.000 0.459 77 A N 0.023 122.830 122.820 -0.022 0.000 1.933 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 77 A C 2.426 180.015 177.584 0.009 0.000 1.175 77 A CA 1.934 53.962 52.037 -0.015 0.000 0.628 77 A CB -1.018 17.953 19.000 -0.049 0.000 0.814 77 A HN 0.331 nan 8.150 nan 0.000 0.444 78 S N -0.676 115.029 115.700 0.008 0.000 2.368 78 S HA -0.181 4.288 4.470 -0.000 0.000 0.225 78 S C 2.200 176.837 174.600 0.062 0.000 1.030 78 S CA 1.409 59.626 58.200 0.029 0.000 0.999 78 S CB -0.339 62.869 63.200 0.014 0.000 0.844 78 S HN 0.624 nan 8.310 nan 0.000 0.459 79 R N 0.207 120.736 120.500 0.048 0.000 2.081 79 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 79 R C 2.383 178.772 176.300 0.149 0.000 1.131 79 R CA 1.557 57.705 56.100 0.080 0.000 0.960 79 R CB -0.581 29.736 30.300 0.028 0.000 0.856 79 R HN 0.415 nan 8.270 nan 0.000 0.436 80 L N 0.086 121.378 121.223 0.115 0.000 2.046 80 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 80 L C 2.691 179.642 176.870 0.135 0.000 1.077 80 L CA 1.395 56.323 54.840 0.145 0.000 0.747 80 L CB -0.542 41.568 42.059 0.085 0.000 0.896 80 L HN 0.253 nan 8.230 nan 0.000 0.432 81 A N -0.679 122.201 122.820 0.100 0.000 1.877 81 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 81 A C 2.115 179.766 177.584 0.112 0.000 1.186 81 A CA 2.035 54.119 52.037 0.078 0.000 0.620 81 A CB -0.905 18.132 19.000 0.061 0.000 0.822 81 A HN 0.544 nan 8.150 nan 0.000 0.443 82 H N -2.357 116.749 119.070 0.061 0.000 2.321 82 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 82 H C 1.917 177.319 175.328 0.122 0.000 1.087 82 H CA 2.255 58.344 56.048 0.070 0.000 1.319 82 H CB -0.395 29.401 29.762 0.057 0.000 1.379 82 H HN 0.489 nan 8.280 nan 0.000 0.501 83 Y N 1.405 121.724 120.300 0.031 0.000 2.151 83 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 83 Y C 1.169 177.026 175.900 -0.071 0.000 1.166 83 Y CA 2.158 60.244 58.100 -0.025 0.000 1.163 83 Y CB -0.657 37.817 38.460 0.024 0.000 0.974 83 Y HN 0.349 nan 8.280 nan 0.000 0.511 84 N N 0.023 118.676 118.700 -0.079 0.000 2.270 84 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 84 N C -0.393 175.044 175.510 -0.122 0.000 1.117 84 N CA 0.139 53.080 53.050 -0.181 0.000 0.845 84 N CB 0.043 38.447 38.487 -0.138 0.000 0.980 84 N HN 0.086 nan 8.380 nan 0.000 0.486 85 K N 0.503 120.834 120.400 -0.114 0.000 3.148 85 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 85 K C -0.822 175.744 176.600 -0.056 0.000 0.996 85 K CA 0.494 56.719 56.287 -0.103 0.000 0.737 85 K CB -0.924 31.514 32.500 -0.104 0.000 1.308 85 K HN 0.187 nan 8.250 nan 0.000 0.470 86 R N -0.083 120.398 120.500 -0.030 0.000 2.460 86 R HA 0.246 4.586 4.340 -0.000 0.000 0.303 86 R C 0.790 177.094 176.300 0.007 0.000 0.968 86 R CA -0.498 55.594 56.100 -0.013 0.000 0.889 86 R CB 1.664 31.958 30.300 -0.011 0.000 1.123 86 R HN 0.016 nan 8.270 nan 0.000 0.455 87 S N 0.374 116.078 115.700 0.006 0.000 2.496 87 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 87 S C 0.302 174.913 174.600 0.018 0.000 0.996 87 S CA 0.714 58.924 58.200 0.016 0.000 0.927 87 S CB 0.412 63.618 63.200 0.011 0.000 0.774 87 S HN 0.515 nan 8.310 nan 0.000 0.524 88 T N 1.962 116.523 114.554 0.012 0.000 2.812 88 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 88 T C -0.311 174.392 174.700 0.005 0.000 0.990 88 T CA -0.413 61.692 62.100 0.008 0.000 0.960 88 T CB 1.466 70.335 68.868 0.003 0.000 0.948 88 T HN 0.058 nan 8.240 nan 0.000 0.438 89 I N 4.289 124.860 120.570 0.002 0.000 2.379 89 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 89 I C 1.270 177.376 176.117 -0.018 0.000 1.063 89 I CA -0.142 61.152 61.300 -0.009 0.000 1.351 89 I CB 0.596 38.587 38.000 -0.015 0.000 1.410 89 I HN 0.724 nan 8.210 nan 0.000 0.505 90 T N 0.818 115.359 114.554 -0.021 0.000 2.919 90 T HA 0.207 4.557 4.350 -0.000 0.000 0.282 90 T C 1.217 175.895 174.700 -0.036 0.000 1.020 90 T CA -0.153 61.932 62.100 -0.025 0.000 0.994 90 T CB 1.565 70.424 68.868 -0.016 0.000 1.180 90 T HN 0.567 nan 8.240 nan 0.000 0.566 91 S N -0.147 115.530 115.700 -0.038 0.000 2.419 91 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 91 S C 1.999 176.579 174.600 -0.035 0.000 1.019 91 S CA 1.012 59.185 58.200 -0.045 0.000 0.982 91 S CB -0.764 62.411 63.200 -0.042 0.000 0.789 91 S HN 0.769 nan 8.310 nan 0.000 0.490 92 R N 1.045 121.531 120.500 -0.025 0.000 2.096 92 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 92 R C 1.957 178.246 176.300 -0.019 0.000 1.127 92 R CA 1.720 57.809 56.100 -0.019 0.000 0.968 92 R CB -0.219 30.073 30.300 -0.014 0.000 0.861 92 R HN 0.432 nan 8.270 nan 0.000 0.440 93 E N 0.325 120.513 120.200 -0.020 0.000 2.106 93 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 93 E C 1.822 178.402 176.600 -0.032 0.000 0.984 93 E CA 0.863 57.253 56.400 -0.017 0.000 0.806 93 E CB -0.027 29.666 29.700 -0.012 0.000 0.750 93 E HN 0.284 nan 8.360 nan 0.000 0.458 94 I N 0.779 121.318 120.570 -0.051 0.000 2.252 94 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 94 I C 2.453 178.537 176.117 -0.055 0.000 1.102 94 I CA 1.324 62.581 61.300 -0.072 0.000 1.385 94 I CB -1.118 36.825 38.000 -0.095 0.000 1.064 94 I HN 0.248 nan 8.210 nan 0.000 0.414 95 Q N 0.818 120.594 119.800 -0.041 0.000 2.050 95 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 95 Q C 2.119 178.108 176.000 -0.020 0.000 0.980 95 Q CA 2.676 58.462 55.803 -0.029 0.000 0.840 95 Q CB -0.017 28.708 28.738 -0.022 0.000 0.898 95 Q HN 0.405 nan 8.270 nan 0.000 0.424 96 T N 0.678 115.224 114.554 -0.014 0.000 2.746 96 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 96 T C 1.800 176.496 174.700 -0.006 0.000 1.039 96 T CA 1.181 63.279 62.100 -0.004 0.000 1.142 96 T CB -0.450 68.422 68.868 0.007 0.000 0.866 96 T HN 0.497 nan 8.240 nan 0.000 0.444 97 A N 1.000 123.810 122.820 -0.017 0.000 1.908 97 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 97 A C 2.588 180.155 177.584 -0.028 0.000 1.181 97 A CA 1.439 53.462 52.037 -0.025 0.000 0.627 97 A CB -1.073 17.901 19.000 -0.044 0.000 0.818 97 A HN 0.358 nan 8.150 nan 0.000 0.445 98 V N -0.038 119.856 119.914 -0.033 0.000 2.343 98 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 98 V C 2.673 178.760 176.094 -0.011 0.000 1.051 98 V CA 2.282 64.565 62.300 -0.028 0.000 1.036 98 V CB -0.778 31.026 31.823 -0.030 0.000 0.654 98 V HN 0.532 nan 8.190 nan 0.000 0.451 99 R N -0.500 119.997 120.500 -0.006 0.000 2.081 99 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 99 R C 2.285 178.587 176.300 0.003 0.000 1.131 99 R CA 1.343 57.445 56.100 0.002 0.000 0.960 99 R CB -0.427 29.876 30.300 0.004 0.000 0.856 99 R HN 0.415 nan 8.270 nan 0.000 0.436 100 L N 0.358 121.581 121.223 0.000 0.000 2.093 100 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 100 L C 2.179 179.048 176.870 -0.002 0.000 1.085 100 L CA 1.198 56.038 54.840 0.000 0.000 0.755 100 L CB -0.195 41.864 42.059 -0.000 0.000 0.904 100 L HN 0.177 nan 8.230 nan 0.000 0.435 101 L N -1.323 119.896 121.223 -0.007 0.000 2.354 101 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 101 L C 0.069 176.939 176.870 -0.000 0.000 1.091 101 L CA -0.102 54.733 54.840 -0.008 0.000 0.828 101 L CB 0.313 42.360 42.059 -0.019 0.000 0.973 101 L HN 0.083 nan 8.230 nan 0.000 0.461 102 L N 0.398 121.622 121.223 0.003 0.000 2.325 102 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 102 L C -2.165 174.712 176.870 0.012 0.000 1.023 102 L CA -1.856 52.991 54.840 0.011 0.000 0.811 102 L CB 0.694 42.761 42.059 0.014 0.000 1.249 102 L HN -0.218 nan 8.230 nan 0.000 0.431 103 P HA 0.293 nan 4.420 nan 0.000 0.279 103 P C 0.460 177.766 177.300 0.010 0.000 1.239 103 P CA 0.106 63.211 63.100 0.009 0.000 0.789 103 P CB 1.224 32.927 31.700 0.006 0.000 0.933 104 G N 3.838 112.646 108.800 0.014 0.000 2.660 104 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.321 104 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.321 104 G C 1.023 175.942 174.900 0.032 0.000 1.246 104 G CA 0.437 45.548 45.100 0.018 0.000 1.000 104 G HN 0.514 nan 8.290 nan 0.000 0.550 105 E N -0.015 120.200 120.200 0.024 0.000 2.204 105 E HA 0.010 4.359 4.350 -0.000 0.000 0.194 105 E C 2.761 179.379 176.600 0.030 0.000 0.989 105 E CA 0.980 57.413 56.400 0.055 0.000 0.824 105 E CB -0.214 29.473 29.700 -0.022 0.000 0.756 105 E HN 0.311 nan 8.360 nan 0.000 0.477 106 L N 1.032 122.237 121.223 -0.029 0.000 2.046 106 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 106 L C 2.262 179.157 176.870 0.043 0.000 1.077 106 L CA 1.799 56.621 54.840 -0.029 0.000 0.747 106 L CB -1.066 40.981 42.059 -0.020 0.000 0.896 106 L HN 0.034 nan 8.230 nan 0.000 0.432 107 A N -1.012 121.835 122.820 0.044 0.000 1.902 107 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 107 A C 2.329 179.954 177.584 0.070 0.000 1.181 107 A CA 1.820 53.885 52.037 0.045 0.000 0.623 107 A CB -0.411 18.607 19.000 0.030 0.000 0.818 107 A HN 0.431 nan 8.150 nan 0.000 0.443 108 K N -1.062 119.400 120.400 0.105 0.000 2.057 108 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 108 K C 1.978 178.639 176.600 0.102 0.000 1.050 108 K CA 1.500 57.846 56.287 0.098 0.000 0.935 108 K CB -0.362 32.205 32.500 0.112 0.000 0.715 108 K HN 0.691 nan 8.250 nan 0.000 0.439 109 H N -0.111 118.959 119.070 0.000 0.000 2.357 109 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 109 H C 2.196 177.524 175.328 -0.001 0.000 1.082 109 H CA 0.959 57.007 56.048 0.001 0.000 1.342 109 H CB 0.080 29.844 29.762 0.003 0.000 1.389 109 H HN 0.257 nan 8.280 nan 0.000 0.511 110 A N 0.889 123.786 122.820 0.129 0.000 1.908 110 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 110 A C 2.716 180.317 177.584 0.028 0.000 1.181 110 A CA 1.460 53.532 52.037 0.059 0.000 0.627 110 A CB -0.864 18.159 19.000 0.038 0.000 0.818 110 A HN 0.191 nan 8.150 nan 0.000 0.445 111 V N -0.310 119.618 119.914 0.024 0.000 2.427 111 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 111 V C 2.850 178.941 176.094 -0.005 0.000 1.051 111 V CA 2.267 64.569 62.300 0.004 0.000 1.048 111 V CB -0.478 31.347 31.823 0.004 0.000 0.666 111 V HN 0.712 nan 8.190 nan 0.000 0.456 112 S N -0.493 115.202 115.700 -0.009 0.000 2.383 112 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 112 S C 1.993 176.585 174.600 -0.014 0.000 1.026 112 S CA 1.907 60.091 58.200 -0.027 0.000 0.981 112 S CB -0.135 63.023 63.200 -0.071 0.000 0.818 112 S HN 0.644 nan 8.310 nan 0.000 0.472 113 E N 0.419 120.620 120.200 0.001 0.000 2.072 113 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 113 E C 2.054 178.653 176.600 -0.002 0.000 0.985 113 E CA 1.266 57.670 56.400 0.006 0.000 0.801 113 E CB -0.910 28.803 29.700 0.022 0.000 0.750 113 E HN 0.571 nan 8.360 nan 0.000 0.452 114 G N -0.814 107.980 108.800 -0.009 0.000 2.418 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 114 G C 1.689 176.579 174.900 -0.017 0.000 1.158 114 G CA 1.331 46.417 45.100 -0.022 0.000 0.771 114 G HN 0.285 nan 8.290 nan 0.000 0.545 115 T N 0.677 115.224 114.554 -0.012 0.000 2.737 115 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 115 T C 2.331 177.032 174.700 0.002 0.000 1.038 115 T CA 1.311 63.407 62.100 -0.007 0.000 1.144 115 T CB -0.155 68.707 68.868 -0.009 0.000 0.866 115 T HN 0.243 nan 8.240 nan 0.000 0.434 116 K N 1.021 121.422 120.400 0.001 0.000 2.044 116 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 116 K C 2.627 179.240 176.600 0.021 0.000 1.049 116 K CA 1.430 57.722 56.287 0.008 0.000 0.927 116 K CB -0.347 32.156 32.500 0.006 0.000 0.713 116 K HN 0.301 nan 8.250 nan 0.000 0.443 117 A N 0.835 123.665 122.820 0.016 0.000 1.898 117 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 117 A C 2.344 179.958 177.584 0.050 0.000 1.181 117 A CA 1.344 53.398 52.037 0.027 0.000 0.620 117 A CB -0.520 18.479 19.000 -0.001 0.000 0.819 117 A HN 0.091 nan 8.150 nan 0.000 0.442 118 V N -0.275 119.655 119.914 0.027 0.000 2.427 118 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 118 V C 2.727 178.879 176.094 0.096 0.000 1.051 118 V CA 2.384 64.716 62.300 0.053 0.000 1.048 118 V CB -1.133 30.698 31.823 0.014 0.000 0.666 118 V HN 0.608 nan 8.190 nan 0.000 0.456 119 T N -0.380 114.209 114.554 0.058 0.000 2.708 119 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 119 T C 1.956 176.690 174.700 0.056 0.000 1.037 119 T CA 1.945 64.074 62.100 0.047 0.000 1.146 119 T CB -0.181 68.702 68.868 0.025 0.000 0.865 119 T HN 0.441 nan 8.240 nan 0.000 0.435 120 K N -0.130 120.308 120.400 0.063 0.000 2.009 120 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 120 K C 2.211 178.863 176.600 0.087 0.000 1.049 120 K CA 1.423 57.747 56.287 0.062 0.000 0.929 120 K CB -0.396 32.141 32.500 0.061 0.000 0.714 120 K HN 0.397 nan 8.250 nan 0.000 0.440 121 Y N 1.449 121.749 120.300 -0.000 0.000 2.165 121 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 121 Y C 2.196 178.096 175.900 -0.000 0.000 1.155 121 Y CA 2.365 60.465 58.100 0.000 0.000 1.164 121 Y CB -0.424 38.035 38.460 -0.001 0.000 0.978 121 Y HN 0.104 nan 8.280 nan 0.000 0.513 122 T N -0.775 113.836 114.554 0.096 0.000 2.821 122 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 122 T C 2.025 176.694 174.700 -0.051 0.000 1.046 122 T CA 1.590 63.700 62.100 0.018 0.000 1.139 122 T CB -0.527 68.380 68.868 0.066 0.000 0.871 122 T HN 0.564 nan 8.240 nan 0.000 0.454 123 S N 0.523 116.205 115.700 -0.030 0.000 2.515 123 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 123 S C 0.854 175.415 174.600 -0.065 0.000 0.987 123 S CA 0.597 58.776 58.200 -0.036 0.000 0.936 123 S CB -0.129 63.063 63.200 -0.012 0.000 0.766 123 S HN 0.477 nan 8.310 nan 0.000 0.528 124 S N 0.000 115.631 115.700 -0.116 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 124 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517