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 1ety_1_A DATA FIRST_RESID 10 DATA SEQUENCE VLTVXXXXXX XXXXXKPLRD SVKQALKNYF AQLXXXXVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TRGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.078 176.094 -0.026 0.000 1.182 10 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 10 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 11 L N 3.960 125.168 121.223 -0.026 0.000 2.297 11 L HA 0.788 5.128 4.340 -0.000 0.000 0.277 11 L C 0.328 177.183 176.870 -0.026 0.000 1.040 11 L CA 0.543 55.365 54.840 -0.030 0.000 0.867 11 L CB 1.180 43.219 42.059 -0.033 0.000 1.244 11 L HN 0.576 nan 8.230 nan 0.000 0.433 12 T N -0.226 114.314 114.554 -0.025 0.000 2.907 12 T HA 0.803 5.153 4.350 -0.000 0.000 0.290 12 T C -0.121 174.566 174.700 -0.022 0.000 1.066 12 T CA -0.714 61.373 62.100 -0.021 0.000 1.012 12 T CB 2.353 71.211 68.868 -0.017 0.000 1.184 12 T HN 0.204 nan 8.240 nan 0.000 0.522 26 P HA -0.116 nan 4.420 nan 0.000 0.261 26 P C 0.383 177.671 177.300 -0.020 0.000 1.173 26 P CA 0.343 63.433 63.100 -0.016 0.000 0.760 26 P CB 0.465 32.157 31.700 -0.013 0.000 0.783 27 L N 6.158 127.366 121.223 -0.024 0.000 2.043 27 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 27 L C 2.367 179.220 176.870 -0.030 0.000 1.075 27 L CA 1.883 56.705 54.840 -0.029 0.000 0.752 27 L CB -0.925 41.114 42.059 -0.033 0.000 0.891 27 L HN 0.372 nan 8.230 nan 0.000 0.432 28 R N -1.176 119.309 120.500 -0.024 0.000 2.170 28 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 28 R C 1.521 177.807 176.300 -0.024 0.000 1.145 28 R CA 1.768 57.855 56.100 -0.022 0.000 0.984 28 R CB -1.103 29.189 30.300 -0.013 0.000 0.869 28 R HN 0.352 nan 8.270 nan 0.000 0.455 29 D N 0.721 121.108 120.400 -0.022 0.000 2.178 29 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 29 D C 1.795 178.077 176.300 -0.031 0.000 0.974 29 D CA 1.365 55.352 54.000 -0.023 0.000 0.841 29 D CB -0.045 40.744 40.800 -0.018 0.000 0.953 29 D HN 0.245 nan 8.370 nan 0.000 0.478 30 S N -0.258 115.421 115.700 -0.034 0.000 2.387 30 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 30 S C 2.269 176.837 174.600 -0.053 0.000 1.026 30 S CA 0.274 58.450 58.200 -0.041 0.000 0.972 30 S CB 0.016 63.191 63.200 -0.040 0.000 0.814 30 S HN 0.080 nan 8.310 nan 0.000 0.477 31 V N 2.074 121.956 119.914 -0.053 0.000 2.295 31 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 31 V C 2.233 178.281 176.094 -0.077 0.000 1.049 31 V CA 1.650 63.910 62.300 -0.066 0.000 1.024 31 V CB -0.549 31.242 31.823 -0.054 0.000 0.648 31 V HN 0.415 nan 8.190 nan 0.000 0.447 32 K N -0.261 120.103 120.400 -0.060 0.000 2.032 32 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 32 K C 2.304 178.851 176.600 -0.088 0.000 1.048 32 K CA 1.894 58.141 56.287 -0.067 0.000 0.927 32 K CB -0.276 32.202 32.500 -0.037 0.000 0.712 32 K HN 0.306 nan 8.250 nan 0.000 0.441 33 Q N 0.830 120.591 119.800 -0.066 0.000 2.084 33 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 33 Q C 1.895 177.848 176.000 -0.079 0.000 0.978 33 Q CA 1.958 57.724 55.803 -0.061 0.000 0.844 33 Q CB -0.349 28.364 28.738 -0.041 0.000 0.898 33 Q HN 0.322 nan 8.270 nan 0.000 0.426 34 A N 0.002 122.771 122.820 -0.085 0.000 1.902 34 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 34 A C 2.123 179.629 177.584 -0.130 0.000 1.181 34 A CA 1.458 53.442 52.037 -0.089 0.000 0.623 34 A CB -0.759 18.184 19.000 -0.095 0.000 0.818 34 A HN 0.451 nan 8.150 nan 0.000 0.443 35 L N -0.842 120.248 121.223 -0.221 0.000 2.141 35 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 35 L C 2.597 179.084 176.870 -0.639 0.000 1.094 35 L CA 1.723 56.280 54.840 -0.472 0.000 0.763 35 L CB -0.332 41.412 42.059 -0.525 0.000 0.908 35 L HN 0.493 nan 8.230 nan 0.000 0.437 36 K N 0.699 120.905 120.400 -0.324 0.000 2.026 36 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 36 K C 1.730 178.285 176.600 -0.076 0.000 1.048 36 K CA 1.819 58.003 56.287 -0.172 0.000 0.929 36 K CB -0.080 32.376 32.500 -0.074 0.000 0.713 36 K HN 0.396 nan 8.250 nan 0.000 0.439 37 N N -0.693 117.978 118.700 -0.048 0.000 2.120 37 N HA -0.216 4.523 4.740 -0.000 0.000 0.188 37 N C 1.806 177.360 175.510 0.072 0.000 1.024 37 N CA 1.195 54.252 53.050 0.013 0.000 0.852 37 N CB -0.236 38.259 38.487 0.014 0.000 1.003 37 N HN 0.204 nan 8.380 nan 0.000 0.424 38 Y N 1.360 121.611 120.300 -0.083 0.000 2.114 38 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 38 Y C 1.793 177.798 175.900 0.175 0.000 1.143 38 Y CA 1.373 59.474 58.100 0.002 0.000 1.135 38 Y CB -0.739 37.689 38.460 -0.053 0.000 0.980 38 Y HN 0.045 nan 8.280 nan 0.000 0.499 39 F N -0.283 119.587 119.950 -0.133 0.000 2.250 39 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 39 F C 2.475 178.178 175.800 -0.162 0.000 1.077 39 F CA 0.256 58.126 58.000 -0.217 0.000 1.348 39 F CB -0.408 38.549 39.000 -0.072 0.000 1.040 39 F HN 0.208 nan 8.300 nan 0.000 0.509 40 A N -0.417 122.460 122.820 0.095 0.000 2.168 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 40 A C 1.978 179.562 177.584 0.001 0.000 1.152 40 A CA 0.812 52.873 52.037 0.041 0.000 0.716 40 A CB -0.284 18.739 19.000 0.039 0.000 0.794 40 A HN 0.330 nan 8.150 nan 0.000 0.465 41 Q N -0.410 119.372 119.800 -0.030 0.000 2.402 41 Q HA 0.234 4.574 4.340 -0.000 0.000 0.206 41 Q C 0.710 176.662 176.000 -0.081 0.000 0.919 41 Q CA 0.072 55.853 55.803 -0.037 0.000 0.923 41 Q CB -0.139 28.601 28.738 0.003 0.000 1.048 41 Q HN 0.602 nan 8.270 nan 0.000 0.515 48 N N 1.109 119.850 118.700 0.068 0.000 2.301 48 N HA 0.113 4.853 4.740 -0.000 0.000 0.247 48 N C -0.226 175.332 175.510 0.080 0.000 1.347 48 N CA 0.280 53.367 53.050 0.061 0.000 0.844 48 N CB 0.729 39.239 38.487 0.040 0.000 1.332 48 N HN 0.840 nan 8.380 nan 0.000 0.494 49 D N -0.313 120.149 120.400 0.103 0.000 2.692 49 D HA 0.051 4.691 4.640 -0.000 0.000 0.290 49 D C 1.142 177.519 176.300 0.129 0.000 1.455 49 D CA -0.478 53.587 54.000 0.109 0.000 0.796 49 D CB -0.233 40.618 40.800 0.084 0.000 1.131 49 D HN 0.017 nan 8.370 nan 0.000 0.467 50 L N 0.287 121.608 121.223 0.163 0.000 2.079 50 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 50 L C 1.953 178.914 176.870 0.153 0.000 1.081 50 L CA 1.631 56.580 54.840 0.182 0.000 0.752 50 L CB -0.822 41.391 42.059 0.257 0.000 0.896 50 L HN 0.196 nan 8.230 nan 0.000 0.433 51 Y N 0.185 120.526 120.300 0.069 0.000 2.163 51 Y HA -0.193 4.357 4.550 -0.001 0.000 0.288 51 Y C 2.490 178.417 175.900 0.045 0.000 1.136 51 Y CA 1.982 60.114 58.100 0.053 0.000 1.147 51 Y CB -0.057 38.431 38.460 0.047 0.000 0.987 51 Y HN 0.245 nan 8.280 nan 0.000 0.509 52 E N 0.119 120.355 120.200 0.060 0.000 2.106 52 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 52 E C 2.218 178.792 176.600 -0.044 0.000 0.984 52 E CA 1.158 57.552 56.400 -0.009 0.000 0.806 52 E CB -0.604 29.142 29.700 0.078 0.000 0.750 52 E HN 0.504 nan 8.360 nan 0.000 0.458 53 L N 0.726 121.934 121.223 -0.025 0.000 2.012 53 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 53 L C 2.333 179.134 176.870 -0.115 0.000 1.073 53 L CA 1.414 56.220 54.840 -0.057 0.000 0.748 53 L CB -0.394 41.627 42.059 -0.064 0.000 0.891 53 L HN -0.101 nan 8.230 nan 0.000 0.431 54 V N -0.788 119.040 119.914 -0.143 0.000 2.358 54 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 54 V C 2.489 178.462 176.094 -0.202 0.000 1.047 54 V CA 1.542 63.740 62.300 -0.171 0.000 1.035 54 V CB -0.569 31.165 31.823 -0.148 0.000 0.658 54 V HN 0.406 nan 8.190 nan 0.000 0.452 55 L N 0.663 121.720 121.223 -0.276 0.000 2.042 55 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 55 L C 2.514 179.292 176.870 -0.154 0.000 1.076 55 L CA 2.380 57.070 54.840 -0.249 0.000 0.749 55 L CB -1.007 40.862 42.059 -0.316 0.000 0.893 55 L HN 0.291 nan 8.230 nan 0.000 0.432 56 A N -1.245 121.525 122.820 -0.084 0.000 1.930 56 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 56 A C 2.234 179.664 177.584 -0.256 0.000 1.175 56 A CA 1.600 53.572 52.037 -0.108 0.000 0.627 56 A CB -0.506 18.554 19.000 0.100 0.000 0.815 56 A HN 0.458 nan 8.150 nan 0.000 0.443 57 E N -0.743 119.349 120.200 -0.181 0.000 2.427 57 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 57 E C 1.300 177.793 176.600 -0.178 0.000 1.028 57 E CA 1.041 57.339 56.400 -0.170 0.000 0.864 57 E CB 0.070 29.682 29.700 -0.147 0.000 0.813 57 E HN 0.280 nan 8.360 nan 0.000 0.514 58 V N -0.391 119.405 119.914 -0.197 0.000 3.151 58 V HA 0.074 4.194 4.120 -0.000 0.000 0.241 58 V C 1.784 177.760 176.094 -0.196 0.000 1.173 58 V CA 0.707 62.906 62.300 -0.169 0.000 1.154 58 V CB 0.040 31.780 31.823 -0.138 0.000 0.898 58 V HN 0.142 nan 8.190 nan 0.000 0.473 59 E N 0.324 120.365 120.200 -0.265 0.000 2.107 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 59 E C 2.170 178.539 176.600 -0.385 0.000 0.982 59 E CA 1.104 57.335 56.400 -0.282 0.000 0.809 59 E CB -0.042 29.509 29.700 -0.249 0.000 0.756 59 E HN 0.515 nan 8.360 nan 0.000 0.459 60 Q N 0.920 120.374 119.800 -0.576 0.000 2.030 60 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 60 Q C -0.739 175.130 176.000 -0.218 0.000 0.986 60 Q CA 1.960 57.493 55.803 -0.449 0.000 0.843 60 Q CB -0.904 27.591 28.738 -0.406 0.000 0.904 60 Q HN 0.220 nan 8.270 nan 0.000 0.420 61 P HA -0.139 nan 4.420 nan 0.000 0.219 61 P C 1.775 179.020 177.300 -0.091 0.000 1.150 61 P CA 0.849 63.883 63.100 -0.111 0.000 0.814 61 P CB -0.270 31.369 31.700 -0.101 0.000 0.787 62 L N -0.130 121.030 121.223 -0.105 0.000 2.017 62 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 62 L C 2.531 179.367 176.870 -0.056 0.000 1.073 62 L CA 1.752 56.545 54.840 -0.078 0.000 0.745 62 L CB -1.630 40.382 42.059 -0.078 0.000 0.894 62 L HN -0.191 nan 8.230 nan 0.000 0.432 63 L N -0.561 120.625 121.223 -0.062 0.000 2.017 63 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 63 L C 2.382 179.244 176.870 -0.013 0.000 1.073 63 L CA 1.449 56.275 54.840 -0.024 0.000 0.745 63 L CB -0.889 41.162 42.059 -0.012 0.000 0.894 63 L HN 0.307 nan 8.230 nan 0.000 0.432 64 D N -0.363 120.018 120.400 -0.030 0.000 2.104 64 D HA -0.193 4.446 4.640 -0.000 0.000 0.194 64 D C 2.290 178.590 176.300 0.001 0.000 0.994 64 D CA 1.344 55.335 54.000 -0.015 0.000 0.830 64 D CB -0.064 40.718 40.800 -0.030 0.000 0.959 64 D HN 0.163 nan 8.370 nan 0.000 0.452 65 M N 0.184 119.779 119.600 -0.008 0.000 2.132 65 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 65 M C 2.431 178.754 176.300 0.039 0.000 1.065 65 M CA 0.594 55.899 55.300 0.008 0.000 1.122 65 M CB -0.990 31.597 32.600 -0.021 0.000 1.365 65 M HN -0.056 nan 8.290 nan 0.000 0.411 66 V N 0.691 120.615 119.914 0.017 0.000 2.358 66 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 66 V C 2.393 178.546 176.094 0.099 0.000 1.047 66 V CA 1.312 63.637 62.300 0.043 0.000 1.035 66 V CB -0.156 31.670 31.823 0.004 0.000 0.658 66 V HN 0.309 nan 8.190 nan 0.000 0.452 67 M N -0.391 119.246 119.600 0.061 0.000 2.117 67 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 67 M C 2.195 178.534 176.300 0.065 0.000 1.065 67 M CA 2.260 57.594 55.300 0.058 0.000 1.114 67 M CB -1.418 31.203 32.600 0.037 0.000 1.361 67 M HN 0.602 nan 8.290 nan 0.000 0.408 68 Q N -0.473 119.367 119.800 0.067 0.000 2.061 68 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 68 Q C 2.158 178.212 176.000 0.091 0.000 0.984 68 Q CA 1.823 57.663 55.803 0.061 0.000 0.846 68 Q CB -0.457 28.314 28.738 0.056 0.000 0.902 68 Q HN 0.530 nan 8.270 nan 0.000 0.421 69 Y N 1.212 121.507 120.300 -0.008 0.000 2.207 69 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 69 Y C 2.138 178.035 175.900 -0.004 0.000 1.156 69 Y CA 2.089 60.185 58.100 -0.007 0.000 1.182 69 Y CB -0.148 38.308 38.460 -0.007 0.000 0.979 69 Y HN 0.356 nan 8.280 nan 0.000 0.521 70 T N -3.175 111.439 114.554 0.099 0.000 3.086 70 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 70 T C 0.740 175.428 174.700 -0.020 0.000 1.074 70 T CA 0.209 62.315 62.100 0.011 0.000 0.988 70 T CB -0.116 68.800 68.868 0.080 0.000 0.988 70 T HN 0.225 nan 8.240 nan 0.000 0.530 71 R N 0.333 120.823 120.500 -0.016 0.000 3.531 71 R HA -0.121 4.219 4.340 -0.000 0.000 0.280 71 R C 1.228 177.528 176.300 -0.001 0.000 1.130 71 R CA 0.923 57.013 56.100 -0.017 0.000 0.757 71 R CB -2.005 28.273 30.300 -0.037 0.000 1.218 71 R HN 1.093 nan 8.270 nan 0.000 0.454 72 G N -1.071 107.737 108.800 0.014 0.000 2.179 72 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.260 72 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.260 72 G C -0.099 174.811 174.900 0.016 0.000 0.977 72 G CA 0.138 45.248 45.100 0.016 0.000 0.641 72 G HN 0.538 nan 8.290 nan 0.000 0.533 73 N N 0.883 119.593 118.700 0.016 0.000 2.402 73 N HA 0.224 4.964 4.740 -0.000 0.000 0.252 73 N C 1.555 177.080 175.510 0.026 0.000 1.118 73 N CA 0.211 53.270 53.050 0.016 0.000 0.945 73 N CB 0.415 38.909 38.487 0.011 0.000 1.147 73 N HN 0.596 nan 8.380 nan 0.000 0.495 74 Q N 1.564 121.378 119.800 0.023 0.000 2.084 74 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 74 Q C 1.310 177.325 176.000 0.026 0.000 0.978 74 Q CA 1.661 57.479 55.803 0.025 0.000 0.844 74 Q CB 0.077 28.828 28.738 0.021 0.000 0.898 74 Q HN 0.613 nan 8.270 nan 0.000 0.426 75 T N 0.663 115.230 114.554 0.022 0.000 2.652 75 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 75 T C 1.754 176.470 174.700 0.028 0.000 1.039 75 T CA 1.034 63.147 62.100 0.021 0.000 1.153 75 T CB -0.139 68.739 68.868 0.017 0.000 0.863 75 T HN 0.213 nan 8.240 nan 0.000 0.428 76 R N 0.536 121.056 120.500 0.033 0.000 2.096 76 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 76 R C 2.724 179.060 176.300 0.060 0.000 1.127 76 R CA 1.285 57.414 56.100 0.047 0.000 0.968 76 R CB -0.488 29.843 30.300 0.052 0.000 0.861 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 A N 0.902 123.756 122.820 0.057 0.000 1.873 77 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 77 A C 2.349 179.954 177.584 0.036 0.000 1.186 77 A CA 1.664 53.735 52.037 0.056 0.000 0.616 77 A CB -0.586 18.444 19.000 0.050 0.000 0.823 77 A HN 0.397 nan 8.150 nan 0.000 0.442 78 A N -0.152 122.687 122.820 0.031 0.000 1.883 78 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 78 A C 2.184 179.781 177.584 0.021 0.000 1.186 78 A CA 1.592 53.644 52.037 0.024 0.000 0.624 78 A CB -0.707 18.307 19.000 0.022 0.000 0.822 78 A HN 0.476 nan 8.150 nan 0.000 0.444 79 L N -1.290 119.947 121.223 0.024 0.000 2.046 79 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 79 L C 2.879 179.760 176.870 0.018 0.000 1.077 79 L CA 1.604 56.456 54.840 0.021 0.000 0.747 79 L CB -0.477 41.597 42.059 0.025 0.000 0.896 79 L HN 0.424 nan 8.230 nan 0.000 0.432 80 M N -1.312 118.301 119.600 0.022 0.000 2.175 80 M HA -0.207 4.273 4.480 -0.000 0.000 0.264 80 M C 2.236 178.529 176.300 -0.011 0.000 1.063 80 M CA 1.772 57.075 55.300 0.006 0.000 1.119 80 M CB -0.189 32.413 32.600 0.004 0.000 1.377 80 M HN 0.257 nan 8.290 nan 0.000 0.415 81 M N -0.849 118.749 119.600 -0.004 0.000 2.492 81 M HA 0.077 4.557 4.480 -0.000 0.000 0.262 81 M C 1.065 177.364 176.300 -0.000 0.000 1.090 81 M CA 0.826 56.122 55.300 -0.007 0.000 1.110 81 M CB 0.068 32.669 32.600 0.000 0.000 1.407 81 M HN 0.547 nan 8.290 nan 0.000 0.470 82 G N 2.558 111.361 108.800 0.005 0.000 2.149 82 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.235 82 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.235 82 G C 0.000 174.907 174.900 0.011 0.000 1.018 82 G CA 0.346 45.450 45.100 0.007 0.000 0.728 82 G HN 0.605 nan 8.290 nan 0.000 0.508 83 I N -2.554 118.024 120.570 0.014 0.000 2.892 83 I HA 0.732 4.902 4.170 -0.000 0.000 0.306 83 I C 0.088 176.215 176.117 0.016 0.000 1.078 83 I CA -1.497 59.813 61.300 0.016 0.000 1.032 83 I CB 1.705 39.717 38.000 0.021 0.000 1.229 83 I HN 0.096 nan 8.210 nan 0.000 0.435 84 N N 2.845 121.555 118.700 0.016 0.000 2.354 84 N HA 0.154 4.894 4.740 -0.000 0.000 0.246 84 N C 0.632 176.152 175.510 0.017 0.000 1.285 84 N CA -0.494 52.565 53.050 0.015 0.000 0.925 84 N CB 0.613 39.108 38.487 0.013 0.000 1.174 84 N HN 0.794 nan 8.380 nan 0.000 0.478 85 R N -0.359 120.151 120.500 0.015 0.000 2.096 85 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 85 R C 1.934 178.243 176.300 0.016 0.000 1.127 85 R CA 1.658 57.767 56.100 0.016 0.000 0.968 85 R CB -0.934 29.375 30.300 0.014 0.000 0.861 85 R HN 0.823 nan 8.270 nan 0.000 0.440 86 G N -0.707 108.100 108.800 0.013 0.000 2.440 86 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.218 86 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.218 86 G C 1.285 176.193 174.900 0.013 0.000 1.154 86 G CA 1.308 46.415 45.100 0.011 0.000 0.767 86 G HN 0.348 nan 8.290 nan 0.000 0.552 87 T N 0.981 115.544 114.554 0.016 0.000 2.821 87 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 87 T C 2.250 176.966 174.700 0.026 0.000 1.046 87 T CA 1.058 63.169 62.100 0.019 0.000 1.139 87 T CB -0.192 68.689 68.868 0.022 0.000 0.871 87 T HN 0.141 nan 8.240 nan 0.000 0.454 88 L N 1.537 122.777 121.223 0.028 0.000 1.989 88 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 88 L C 2.460 179.351 176.870 0.035 0.000 1.071 88 L CA 1.778 56.639 54.840 0.034 0.000 0.749 88 L CB -0.370 41.707 42.059 0.030 0.000 0.890 88 L HN 0.069 nan 8.230 nan 0.000 0.431 89 R N -0.526 119.989 120.500 0.025 0.000 2.120 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 89 R C 2.355 178.663 176.300 0.015 0.000 1.123 89 R CA 1.533 57.645 56.100 0.021 0.000 0.975 89 R CB -0.408 29.900 30.300 0.014 0.000 0.866 89 R HN 0.391 nan 8.270 nan 0.000 0.446 90 K N 1.485 121.890 120.400 0.009 0.000 2.057 90 K HA -0.141 4.178 4.320 -0.000 0.000 0.206 90 K C 1.742 178.331 176.600 -0.019 0.000 1.050 90 K CA 1.418 57.700 56.287 -0.008 0.000 0.935 90 K CB 0.162 32.658 32.500 -0.007 0.000 0.715 90 K HN 0.026 nan 8.250 nan 0.000 0.439 91 K N 0.460 120.870 120.400 0.018 0.000 2.057 91 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 91 K C 2.128 178.791 176.600 0.104 0.000 1.050 91 K CA 1.182 57.502 56.287 0.055 0.000 0.935 91 K CB -0.092 32.492 32.500 0.139 0.000 0.715 91 K HN 0.124 nan 8.250 nan 0.000 0.439 92 L N 1.032 122.311 121.223 0.094 0.000 2.042 92 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 92 L C 2.501 179.407 176.870 0.060 0.000 1.076 92 L CA 1.160 56.060 54.840 0.099 0.000 0.749 92 L CB -0.318 41.778 42.059 0.061 0.000 0.893 92 L HN 0.098 nan 8.230 nan 0.000 0.432 93 K N 0.864 121.271 120.400 0.012 0.000 2.025 93 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 93 K C 2.089 178.650 176.600 -0.066 0.000 1.049 93 K CA 1.530 57.807 56.287 -0.016 0.000 0.933 93 K CB -0.174 32.312 32.500 -0.023 0.000 0.714 93 K HN 0.044 nan 8.250 nan 0.000 0.438 94 K N -0.765 119.546 120.400 -0.148 0.000 2.044 94 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 94 K C 1.204 177.578 176.600 -0.377 0.000 1.049 94 K CA 1.780 57.877 56.287 -0.317 0.000 0.927 94 K CB -0.272 31.918 32.500 -0.517 0.000 0.713 94 K HN 0.212 nan 8.250 nan 0.000 0.443 95 Y N 0.171 120.466 120.300 -0.007 0.000 2.502 95 Y HA 0.203 4.753 4.550 0.001 0.000 0.295 95 Y C 1.202 177.097 175.900 -0.008 0.000 1.193 95 Y CA 0.445 58.539 58.100 -0.011 0.000 1.295 95 Y CB 0.148 38.599 38.460 -0.015 0.000 1.059 95 Y HN 0.393 nan 8.280 nan 0.000 0.514 96 G N 0.452 109.290 108.800 0.063 0.000 2.249 96 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 96 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 96 G C 0.722 175.656 174.900 0.056 0.000 1.036 96 G CA 0.704 45.832 45.100 0.046 0.000 0.824 96 G HN 0.473 nan 8.290 nan 0.000 0.504 97 M N -0.042 119.601 119.600 0.072 0.000 2.428 97 M HA 0.138 4.618 4.480 -0.000 0.000 0.239 97 M C 1.478 177.802 176.300 0.039 0.000 1.121 97 M CA 0.399 55.734 55.300 0.058 0.000 1.019 97 M CB -0.092 32.553 32.600 0.075 0.000 1.485 97 M HN 0.594 nan 8.290 nan 0.000 0.484 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.496 38.487 0.015 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667