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 2io5_1_B DATA FIRST_RESID 60 DATA SEQUENCE LLIRKLPFQR LVREIAQDFK TDLRFQSSAV MALQEASEAY LVGLFEDTNL DATA SEQUENCE CAIHAKRVTI MPKDIQLARR IRGERA 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 60 L HA 0.000 nan 4.340 nan 0.000 0.000 60 L C 0.000 176.841 176.870 -0.048 0.000 0.000 60 L CA 0.000 54.807 54.840 -0.055 0.000 0.000 60 L CB 0.000 42.017 42.059 -0.070 0.000 0.000 61 L N 3.364 124.558 121.223 -0.048 0.000 2.607 61 L HA 0.366 4.699 4.340 -0.012 0.000 0.228 61 L C 0.164 177.011 176.870 -0.038 0.000 1.123 61 L CA 0.465 55.284 54.840 -0.036 0.000 0.890 61 L CB 0.283 42.326 42.059 -0.027 0.000 1.103 61 L HN 0.406 nan 8.230 nan 0.000 0.468 62 I N -0.050 120.482 120.570 -0.064 0.000 2.377 62 I HA 0.250 4.413 4.170 -0.012 0.000 0.293 62 I C 0.358 176.445 176.117 -0.049 0.000 0.987 62 I CA -0.668 60.596 61.300 -0.060 0.000 1.185 62 I CB 1.366 39.286 38.000 -0.133 0.000 1.341 62 I HN 0.027 nan 8.210 nan 0.000 0.455 63 R N 5.071 125.567 120.500 -0.006 0.000 2.590 63 R HA 0.098 4.431 4.340 -0.012 0.000 0.274 63 R C 0.866 177.188 176.300 0.036 0.000 1.061 63 R CA -0.166 55.940 56.100 0.011 0.000 1.081 63 R CB 0.935 31.248 30.300 0.023 0.000 0.984 63 R HN 0.587 nan 8.270 nan 0.000 0.448 64 K N 2.353 122.774 120.400 0.034 0.000 2.116 64 K HA -0.092 4.221 4.320 -0.012 0.000 0.203 64 K C 2.032 178.703 176.600 0.118 0.000 1.052 64 K CA 1.061 57.390 56.287 0.070 0.000 0.952 64 K CB -0.012 32.513 32.500 0.042 0.000 0.729 64 K HN 0.510 nan 8.250 nan 0.000 0.446 65 L N 1.029 122.297 121.223 0.075 0.000 2.017 65 L HA -0.139 4.194 4.340 -0.012 0.000 0.208 65 L C -0.684 176.223 176.870 0.061 0.000 1.073 65 L CA 1.462 56.338 54.840 0.059 0.000 0.745 65 L CB -1.188 40.893 42.059 0.037 0.000 0.894 65 L HN 0.092 nan 8.230 nan 0.000 0.432 66 P HA -0.204 nan 4.420 nan 0.000 0.216 66 P C 1.527 178.872 177.300 0.075 0.000 1.153 66 P CA 1.229 64.366 63.100 0.062 0.000 0.848 66 P CB -0.075 31.666 31.700 0.068 0.000 0.787 67 F N 0.810 120.749 119.950 -0.018 0.000 2.126 67 F HA -0.210 4.308 4.527 -0.014 0.000 0.299 67 F C 2.421 178.187 175.800 -0.057 0.000 1.096 67 F CA 1.641 59.623 58.000 -0.029 0.000 1.255 67 F CB -0.664 38.323 39.000 -0.023 0.000 0.997 67 F HN -0.120 nan 8.300 nan 0.000 0.479 68 Q N -0.127 119.683 119.800 0.017 0.000 2.124 68 Q HA -0.270 4.063 4.340 -0.012 0.000 0.202 68 Q C 2.339 178.241 176.000 -0.163 0.000 0.977 68 Q CA 1.570 57.316 55.803 -0.094 0.000 0.850 68 Q CB -0.203 28.540 28.738 0.007 0.000 0.901 68 Q HN 0.222 nan 8.270 nan 0.000 0.429 69 R N 0.379 120.818 120.500 -0.102 0.000 2.081 69 R HA -0.130 4.203 4.340 -0.012 0.000 0.235 69 R C 2.084 178.300 176.300 -0.140 0.000 1.131 69 R CA 1.287 57.332 56.100 -0.092 0.000 0.960 69 R CB -0.895 29.378 30.300 -0.045 0.000 0.856 69 R HN 0.384 nan 8.270 nan 0.000 0.436 70 L N -0.147 120.962 121.223 -0.190 0.000 2.046 70 L HA -0.102 4.231 4.340 -0.012 0.000 0.208 70 L C 2.047 178.744 176.870 -0.288 0.000 1.077 70 L CA 1.567 56.279 54.840 -0.214 0.000 0.747 70 L CB -0.544 41.375 42.059 -0.233 0.000 0.896 70 L HN 0.059 nan 8.230 nan 0.000 0.432 71 V N -0.086 119.542 119.914 -0.476 0.000 2.332 71 V HA -0.303 3.810 4.120 -0.012 0.000 0.248 71 V C 2.731 178.599 176.094 -0.377 0.000 1.055 71 V CA 2.161 64.147 62.300 -0.524 0.000 1.038 71 V CB -0.710 30.668 31.823 -0.742 0.000 0.651 71 V HN 0.457 nan 8.190 nan 0.000 0.450 72 R N -0.501 119.829 120.500 -0.284 0.000 2.090 72 R HA -0.148 4.185 4.340 -0.012 0.000 0.228 72 R C 2.321 178.602 176.300 -0.033 0.000 1.110 72 R CA 1.331 57.355 56.100 -0.126 0.000 0.973 72 R CB -0.168 30.088 30.300 -0.074 0.000 0.869 72 R HN 0.460 nan 8.270 nan 0.000 0.440 73 E N 0.784 120.952 120.200 -0.054 0.000 2.152 73 E HA -0.043 4.300 4.350 -0.012 0.000 0.192 73 E C 1.747 178.359 176.600 0.019 0.000 0.983 73 E CA 0.697 57.088 56.400 -0.014 0.000 0.818 73 E CB 0.028 29.711 29.700 -0.030 0.000 0.758 73 E HN 0.218 nan 8.360 nan 0.000 0.467 74 I N 0.206 120.783 120.570 0.013 0.000 2.179 74 I HA -0.297 3.866 4.170 -0.012 0.000 0.242 74 I C 2.274 178.543 176.117 0.254 0.000 1.088 74 I CA 1.071 62.437 61.300 0.110 0.000 1.357 74 I CB -0.334 37.711 38.000 0.075 0.000 1.051 74 I HN 0.144 nan 8.210 nan 0.000 0.409 75 A N 0.036 122.967 122.820 0.184 0.000 1.948 75 A HA -0.295 4.018 4.320 -0.012 0.000 0.220 75 A C 2.220 179.959 177.584 0.259 0.000 1.177 75 A CA 1.823 54.030 52.037 0.284 0.000 0.636 75 A CB -0.598 18.637 19.000 0.391 0.000 0.815 75 A HN 0.492 nan 8.150 nan 0.000 0.449 76 Q N -0.602 119.301 119.800 0.171 0.000 1.965 76 Q HA -0.162 4.171 4.340 -0.012 0.000 0.200 76 Q C 1.643 177.712 176.000 0.116 0.000 0.981 76 Q CA 1.428 57.303 55.803 0.120 0.000 0.834 76 Q CB -0.248 28.530 28.738 0.067 0.000 0.900 76 Q HN 0.564 nan 8.270 nan 0.000 0.426 77 D N 0.039 120.482 120.400 0.072 0.000 2.239 77 D HA -0.184 4.449 4.640 -0.012 0.000 0.202 77 D C 1.469 177.714 176.300 -0.093 0.000 0.993 77 D CA 1.143 55.122 54.000 -0.036 0.000 0.874 77 D CB -0.189 40.543 40.800 -0.112 0.000 0.922 77 D HN 0.154 nan 8.370 nan 0.000 0.464 78 F N 0.175 120.134 119.950 0.015 0.000 2.037 78 F HA 0.042 4.566 4.527 -0.006 0.000 0.291 78 F C 1.265 177.071 175.800 0.010 0.000 1.137 78 F CA 0.803 58.811 58.000 0.014 0.000 1.178 78 F CB 0.073 39.085 39.000 0.021 0.000 0.995 78 F HN -0.263 nan 8.300 nan 0.000 0.472 79 K N -1.072 119.469 120.400 0.235 0.000 2.513 79 K HA 0.249 4.562 4.320 -0.012 0.000 0.251 79 K C 0.343 176.999 176.600 0.093 0.000 0.939 79 K CA -0.174 56.185 56.287 0.119 0.000 0.793 79 K CB 1.806 34.360 32.500 0.091 0.000 1.241 79 K HN -0.082 nan 8.250 nan 0.000 0.431 80 T N 0.898 115.489 114.554 0.061 0.000 2.708 80 T HA -0.170 4.173 4.350 -0.012 0.000 0.266 80 T C 0.335 175.062 174.700 0.046 0.000 1.037 80 T CA 1.302 63.432 62.100 0.050 0.000 1.146 80 T CB -0.308 68.579 68.868 0.032 0.000 0.865 80 T HN 0.694 nan 8.240 nan 0.000 0.435 81 D N 1.294 121.714 120.400 0.034 0.000 2.342 81 D HA 0.382 5.015 4.640 -0.012 0.000 0.260 81 D C -0.680 175.631 176.300 0.017 0.000 1.278 81 D CA 0.114 54.127 54.000 0.022 0.000 0.910 81 D CB -0.267 40.540 40.800 0.011 0.000 1.079 81 D HN 0.211 nan 8.370 nan 0.000 0.496 82 L N 3.172 124.407 121.223 0.021 0.000 2.703 82 L HA 0.406 4.739 4.340 -0.012 0.000 0.257 82 L C -1.391 175.489 176.870 0.016 0.000 0.923 82 L CA -0.669 54.166 54.840 -0.008 0.000 0.936 82 L CB 1.550 43.622 42.059 0.022 0.000 1.482 82 L HN 0.394 nan 8.230 nan 0.000 0.432 83 R N 2.456 122.913 120.500 -0.072 0.000 2.725 83 R HA 0.695 5.028 4.340 -0.012 0.000 0.277 83 R C -1.490 174.724 176.300 -0.144 0.000 0.987 83 R CA -0.326 55.775 56.100 0.001 0.000 0.901 83 R CB 1.823 32.122 30.300 -0.000 0.000 1.207 83 R HN 0.448 nan 8.270 nan 0.000 0.463 84 F N 0.411 120.357 119.950 -0.007 0.000 2.809 84 F HA 0.545 5.068 4.527 -0.007 0.000 0.347 84 F C -0.009 175.792 175.800 0.002 0.000 1.306 84 F CA -0.357 57.640 58.000 -0.005 0.000 1.084 84 F CB 0.937 39.935 39.000 -0.004 0.000 1.761 84 F HN 0.362 nan 8.300 nan 0.000 0.485 85 Q N -1.244 118.706 119.800 0.249 0.000 2.578 85 Q HA 0.235 4.568 4.340 -0.012 0.000 0.284 85 Q C 0.160 176.233 176.000 0.122 0.000 0.960 85 Q CA -0.299 55.585 55.803 0.134 0.000 0.809 85 Q CB 2.151 30.936 28.738 0.078 0.000 1.462 85 Q HN 0.539 nan 8.270 nan 0.000 0.392 86 S N 0.102 115.851 115.700 0.083 0.000 2.390 86 S HA -0.277 4.186 4.470 -0.012 0.000 0.234 86 S C 1.554 176.196 174.600 0.069 0.000 1.063 86 S CA 2.438 60.678 58.200 0.068 0.000 1.108 86 S CB -0.398 62.830 63.200 0.048 0.000 0.975 86 S HN 0.776 nan 8.310 nan 0.000 0.442 87 S N 1.279 117.016 115.700 0.063 0.000 2.489 87 S HA 0.258 4.721 4.470 -0.012 0.000 0.228 87 S C 1.804 176.448 174.600 0.074 0.000 0.995 87 S CA 0.687 58.920 58.200 0.056 0.000 0.934 87 S CB -0.262 62.962 63.200 0.040 0.000 0.771 87 S HN 0.532 nan 8.310 nan 0.000 0.522 88 A N 1.869 124.753 122.820 0.107 0.000 1.840 88 A HA 0.168 4.481 4.320 -0.012 0.000 0.214 88 A C 2.335 180.017 177.584 0.164 0.000 1.198 88 A CA 1.386 53.512 52.037 0.149 0.000 0.608 88 A CB -1.167 17.965 19.000 0.219 0.000 0.839 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 V N 0.017 120.027 119.914 0.160 0.000 2.469 89 V HA -0.314 3.799 4.120 -0.012 0.000 0.251 89 V C 2.572 178.762 176.094 0.161 0.000 1.064 89 V CA 2.220 64.594 62.300 0.124 0.000 1.066 89 V CB -0.794 31.062 31.823 0.055 0.000 0.667 89 V HN 0.550 nan 8.190 nan 0.000 0.461 90 M N -0.524 119.135 119.600 0.098 0.000 2.296 90 M HA -0.075 4.398 4.480 -0.012 0.000 0.265 90 M C 2.258 178.575 176.300 0.029 0.000 1.064 90 M CA 1.680 57.006 55.300 0.044 0.000 1.109 90 M CB -0.361 32.256 32.600 0.028 0.000 1.396 90 M HN 0.408 nan 8.290 nan 0.000 0.430 91 A N 0.335 123.190 122.820 0.059 0.000 1.898 91 A HA -0.104 4.209 4.320 -0.012 0.000 0.216 91 A C 2.039 179.660 177.584 0.061 0.000 1.181 91 A CA 1.172 53.239 52.037 0.050 0.000 0.620 91 A CB -0.822 18.214 19.000 0.059 0.000 0.819 91 A HN 0.425 nan 8.150 nan 0.000 0.442 92 L N -0.828 120.466 121.223 0.118 0.000 2.012 92 L HA -0.287 4.046 4.340 -0.012 0.000 0.210 92 L C 2.958 179.913 176.870 0.141 0.000 1.073 92 L CA 2.031 56.979 54.840 0.181 0.000 0.748 92 L CB -0.445 41.775 42.059 0.269 0.000 0.891 92 L HN 0.580 nan 8.230 nan 0.000 0.431 93 Q N -0.143 119.632 119.800 -0.042 0.000 2.084 93 Q HA -0.272 4.061 4.340 -0.012 0.000 0.202 93 Q C 2.093 177.938 176.000 -0.257 0.000 0.978 93 Q CA 1.762 57.234 55.803 -0.552 0.000 0.844 93 Q CB 0.087 28.394 28.738 -0.717 0.000 0.898 93 Q HN 0.404 nan 8.270 nan 0.000 0.426 94 E N -0.243 119.886 120.200 -0.119 0.000 2.085 94 E HA -0.207 4.136 4.350 -0.012 0.000 0.194 94 E C 1.697 178.284 176.600 -0.022 0.000 0.994 94 E CA 1.385 57.748 56.400 -0.062 0.000 0.801 94 E CB -0.110 29.573 29.700 -0.027 0.000 0.743 94 E HN 0.468 nan 8.360 nan 0.000 0.453 95 A N -0.156 122.665 122.820 0.003 0.000 1.873 95 A HA -0.145 4.168 4.320 -0.012 0.000 0.215 95 A C 2.327 179.956 177.584 0.075 0.000 1.186 95 A CA 1.653 53.712 52.037 0.037 0.000 0.616 95 A CB -0.564 18.456 19.000 0.033 0.000 0.823 95 A HN 0.206 nan 8.150 nan 0.000 0.442 96 S N -0.014 115.724 115.700 0.063 0.000 2.383 96 S HA -0.176 4.287 4.470 -0.012 0.000 0.229 96 S C 1.847 176.505 174.600 0.096 0.000 1.030 96 S CA 1.591 59.863 58.200 0.119 0.000 1.002 96 S CB -0.308 62.967 63.200 0.125 0.000 0.829 96 S HN 0.700 nan 8.310 nan 0.000 0.467 97 E N 1.410 121.614 120.200 0.007 0.000 2.046 97 E HA -0.034 4.309 4.350 -0.012 0.000 0.190 97 E C 2.496 179.128 176.600 0.053 0.000 0.982 97 E CA 0.937 57.345 56.400 0.013 0.000 0.800 97 E CB -0.333 29.344 29.700 -0.039 0.000 0.756 97 E HN 0.489 nan 8.360 nan 0.000 0.449 98 A N 1.386 124.239 122.820 0.055 0.000 1.917 98 A HA -0.248 4.066 4.320 -0.012 0.000 0.219 98 A C 2.115 179.765 177.584 0.110 0.000 1.182 98 A CA 1.713 53.792 52.037 0.070 0.000 0.633 98 A CB -0.856 18.182 19.000 0.063 0.000 0.819 98 A HN 0.379 nan 8.150 nan 0.000 0.448 99 Y N 0.369 120.672 120.300 0.005 0.000 2.133 99 Y HA -0.116 4.429 4.550 -0.009 0.000 0.287 99 Y C 1.997 177.886 175.900 -0.019 0.000 1.134 99 Y CA 1.711 59.808 58.100 -0.004 0.000 1.133 99 Y CB -0.507 37.952 38.460 -0.001 0.000 0.987 99 Y HN 0.206 nan 8.280 nan 0.000 0.502 100 L N -1.108 120.059 121.223 -0.093 0.000 2.079 100 L HA -0.241 4.092 4.340 -0.012 0.000 0.210 100 L C 2.361 179.187 176.870 -0.073 0.000 1.081 100 L CA 1.187 55.911 54.840 -0.194 0.000 0.752 100 L CB -0.768 41.307 42.059 0.027 0.000 0.896 100 L HN 0.128 nan 8.230 nan 0.000 0.433 101 V N 0.056 120.005 119.914 0.058 0.000 2.307 101 V HA -0.198 3.915 4.120 -0.012 0.000 0.245 101 V C 2.650 178.769 176.094 0.042 0.000 1.045 101 V CA 1.963 64.336 62.300 0.122 0.000 1.024 101 V CB -1.259 30.612 31.823 0.080 0.000 0.651 101 V HN 0.564 nan 8.190 nan 0.000 0.449 102 G N 0.044 108.825 108.800 -0.032 0.000 2.491 102 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.218 102 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.218 102 G C 1.506 176.330 174.900 -0.126 0.000 1.180 102 G CA 1.183 46.251 45.100 -0.054 0.000 0.774 102 G HN 0.367 nan 8.290 nan 0.000 0.562 103 L N -0.198 120.841 121.223 -0.307 0.000 2.042 103 L HA 0.050 4.384 4.340 -0.012 0.000 0.210 103 L C 2.660 179.338 176.870 -0.320 0.000 1.076 103 L CA 1.288 55.877 54.840 -0.418 0.000 0.749 103 L CB -0.922 40.710 42.059 -0.711 0.000 0.893 103 L HN 0.304 nan 8.230 nan 0.000 0.432 104 F N -0.678 119.207 119.950 -0.108 0.000 2.367 104 F HA -0.102 4.418 4.527 -0.011 0.000 0.298 104 F C 2.351 178.123 175.800 -0.047 0.000 1.094 104 F CA 0.464 58.424 58.000 -0.067 0.000 1.409 104 F CB -0.111 38.856 39.000 -0.055 0.000 1.064 104 F HN 0.160 nan 8.300 nan 0.000 0.528 105 E N 0.378 120.650 120.200 0.119 0.000 2.110 105 E HA -0.214 4.129 4.350 -0.012 0.000 0.193 105 E C 1.514 178.137 176.600 0.040 0.000 0.988 105 E CA 1.445 57.885 56.400 0.066 0.000 0.804 105 E CB -0.183 29.540 29.700 0.039 0.000 0.745 105 E HN 0.351 nan 8.360 nan 0.000 0.458 106 D N -0.102 120.304 120.400 0.009 0.000 2.123 106 D HA -0.157 4.476 4.640 -0.012 0.000 0.196 106 D C 2.192 178.500 176.300 0.013 0.000 0.992 106 D CA 2.018 56.015 54.000 -0.005 0.000 0.833 106 D CB -0.506 40.270 40.800 -0.039 0.000 0.954 106 D HN 0.282 nan 8.370 nan 0.000 0.455 107 T N -1.558 113.015 114.554 0.033 0.000 2.915 107 T HA -0.158 4.185 4.350 -0.012 0.000 0.269 107 T C 1.778 176.518 174.700 0.066 0.000 1.071 107 T CA 1.156 63.291 62.100 0.058 0.000 1.132 107 T CB -0.282 68.656 68.868 0.117 0.000 0.878 107 T HN -0.080 nan 8.240 nan 0.000 0.479 108 N N 1.088 119.829 118.700 0.069 0.000 2.223 108 N HA 0.076 4.809 4.740 -0.012 0.000 0.185 108 N C 1.732 177.270 175.510 0.047 0.000 1.016 108 N CA 0.797 53.878 53.050 0.053 0.000 0.863 108 N CB -0.590 37.925 38.487 0.047 0.000 0.983 108 N HN 0.437 nan 8.380 nan 0.000 0.429 109 L N -0.397 120.851 121.223 0.041 0.000 2.083 109 L HA -0.222 4.111 4.340 -0.012 0.000 0.209 109 L C 2.188 179.092 176.870 0.056 0.000 1.083 109 L CA 0.819 55.684 54.840 0.041 0.000 0.752 109 L CB -0.315 41.754 42.059 0.016 0.000 0.899 109 L HN 0.329 nan 8.230 nan 0.000 0.433 110 C N -0.647 118.681 119.300 0.046 0.000 2.455 110 C HA -0.155 4.298 4.460 -0.012 0.000 0.281 110 C C 3.075 178.108 174.990 0.073 0.000 1.237 110 C CA 0.561 59.612 59.018 0.055 0.000 1.726 110 C CB -1.318 26.445 27.740 0.037 0.000 2.068 110 C HN 0.631 nan 8.230 nan 0.000 0.466 111 A N 0.715 123.567 122.820 0.054 0.000 1.903 111 A HA -0.230 4.083 4.320 -0.012 0.000 0.219 111 A C 2.053 179.662 177.584 0.042 0.000 1.191 111 A CA 2.222 54.285 52.037 0.043 0.000 0.638 111 A CB -0.819 18.202 19.000 0.035 0.000 0.823 111 A HN 0.643 nan 8.150 nan 0.000 0.451 112 I N -2.133 118.467 120.570 0.050 0.000 2.286 112 I HA -0.255 3.908 4.170 -0.012 0.000 0.248 112 I C 2.458 178.598 176.117 0.039 0.000 1.115 112 I CA 1.863 63.188 61.300 0.041 0.000 1.392 112 I CB -0.288 37.740 38.000 0.048 0.000 1.065 112 I HN 0.509 nan 8.210 nan 0.000 0.418 113 H N 0.027 119.100 119.070 0.005 0.000 2.399 113 H HA 0.275 4.824 4.556 -0.011 0.000 0.300 113 H C 1.453 176.784 175.328 0.004 0.000 1.048 113 H CA 0.726 56.777 56.048 0.004 0.000 1.370 113 H CB 0.210 29.974 29.762 0.004 0.000 1.428 113 H HN 0.295 nan 8.280 nan 0.000 0.534 114 A N 0.339 123.228 122.820 0.115 0.000 2.296 114 A HA 0.191 4.504 4.320 -0.012 0.000 0.276 114 A C 0.455 178.049 177.584 0.016 0.000 1.356 114 A CA -0.206 51.866 52.037 0.058 0.000 0.825 114 A CB 0.378 19.412 19.000 0.057 0.000 1.308 114 A HN 0.414 nan 8.150 nan 0.000 0.515 115 K N 0.171 120.579 120.400 0.012 0.000 2.675 115 K HA 0.156 4.469 4.320 -0.012 0.000 0.213 115 K C -0.298 176.306 176.600 0.008 0.000 1.074 115 K CA -0.001 56.287 56.287 0.002 0.000 1.172 115 K CB 0.238 32.737 32.500 -0.001 0.000 0.927 115 K HN 0.327 nan 8.250 nan 0.000 0.471 116 R N 1.730 122.239 120.500 0.015 0.000 2.494 116 R HA 0.148 4.481 4.340 -0.012 0.000 0.284 116 R C 0.641 176.952 176.300 0.018 0.000 1.525 116 R CA -0.005 56.105 56.100 0.016 0.000 1.460 116 R CB 0.825 31.138 30.300 0.021 0.000 1.134 116 R HN -0.050 nan 8.270 nan 0.000 0.592 117 V N 0.589 120.510 119.914 0.012 0.000 2.548 117 V HA -0.071 4.042 4.120 -0.012 0.000 0.249 117 V C 0.940 177.042 176.094 0.012 0.000 1.055 117 V CA 1.435 63.742 62.300 0.011 0.000 1.065 117 V CB -0.127 31.698 31.823 0.003 0.000 0.681 117 V HN 0.445 nan 8.190 nan 0.000 0.462 118 T N 2.032 116.593 114.554 0.012 0.000 2.814 118 T HA 0.416 4.759 4.350 -0.012 0.000 0.297 118 T C -0.204 174.511 174.700 0.025 0.000 0.956 118 T CA -0.024 62.084 62.100 0.014 0.000 1.123 118 T CB 0.971 69.846 68.868 0.011 0.000 0.902 118 T HN -0.054 nan 8.240 nan 0.000 0.528 119 I N 4.308 124.899 120.570 0.035 0.000 2.474 119 I HA 0.271 4.434 4.170 -0.012 0.000 0.287 119 I C 0.346 176.497 176.117 0.057 0.000 1.048 119 I CA 0.097 61.432 61.300 0.058 0.000 1.383 119 I CB 0.678 38.737 38.000 0.098 0.000 1.412 119 I HN 0.420 nan 8.210 nan 0.000 0.531 120 M N 7.576 127.206 119.600 0.051 0.000 2.602 120 M HA 0.376 4.849 4.480 -0.012 0.000 0.312 120 M C -1.726 174.596 176.300 0.035 0.000 1.181 120 M CA -2.193 53.130 55.300 0.039 0.000 0.910 120 M CB 1.323 33.938 32.600 0.026 0.000 1.723 120 M HN 0.182 nan 8.290 nan 0.000 0.459 121 P HA -0.185 nan 4.420 nan 0.000 0.216 121 P C 1.246 178.548 177.300 0.002 0.000 1.150 121 P CA 1.556 64.665 63.100 0.016 0.000 0.843 121 P CB 0.090 31.800 31.700 0.016 0.000 0.787 122 K N 0.048 120.451 120.400 0.006 0.000 2.077 122 K HA -0.248 4.065 4.320 -0.012 0.000 0.213 122 K C 1.524 178.121 176.600 -0.006 0.000 1.051 122 K CA 2.215 58.503 56.287 0.002 0.000 0.929 122 K CB -0.582 31.922 32.500 0.007 0.000 0.715 122 K HN 0.060 nan 8.250 nan 0.000 0.451 123 D N 0.551 120.950 120.400 -0.002 0.000 2.117 123 D HA -0.144 4.489 4.640 -0.012 0.000 0.198 123 D C 2.081 178.357 176.300 -0.041 0.000 0.982 123 D CA 1.282 55.276 54.000 -0.009 0.000 0.828 123 D CB -0.175 40.632 40.800 0.012 0.000 0.967 123 D HN 0.359 nan 8.370 nan 0.000 0.464 124 I N 1.037 121.569 120.570 -0.064 0.000 2.179 124 I HA -0.306 3.857 4.170 -0.012 0.000 0.242 124 I C 2.533 178.596 176.117 -0.091 0.000 1.088 124 I CA 1.168 62.389 61.300 -0.130 0.000 1.357 124 I CB -0.222 37.685 38.000 -0.156 0.000 1.051 124 I HN -0.027 nan 8.210 nan 0.000 0.409 125 Q N 0.086 119.857 119.800 -0.049 0.000 2.061 125 Q HA -0.253 4.080 4.340 -0.012 0.000 0.204 125 Q C 2.287 178.273 176.000 -0.023 0.000 0.984 125 Q CA 1.486 57.273 55.803 -0.026 0.000 0.846 125 Q CB -0.261 28.470 28.738 -0.012 0.000 0.902 125 Q HN 0.314 nan 8.270 nan 0.000 0.421 126 L N 0.540 121.748 121.223 -0.024 0.000 1.989 126 L HA -0.202 4.131 4.340 -0.012 0.000 0.211 126 L C 2.283 179.137 176.870 -0.027 0.000 1.071 126 L CA 2.191 57.019 54.840 -0.020 0.000 0.749 126 L CB -1.149 40.900 42.059 -0.017 0.000 0.890 126 L HN 0.214 nan 8.230 nan 0.000 0.431 127 A N -1.326 121.465 122.820 -0.048 0.000 2.019 127 A HA -0.195 4.118 4.320 -0.012 0.000 0.219 127 A C 2.407 179.964 177.584 -0.046 0.000 1.164 127 A CA 1.300 53.299 52.037 -0.062 0.000 0.644 127 A CB -0.457 18.476 19.000 -0.112 0.000 0.805 127 A HN 0.380 nan 8.150 nan 0.000 0.449 128 R N -0.882 119.598 120.500 -0.033 0.000 2.090 128 R HA -0.027 4.306 4.340 -0.012 0.000 0.228 128 R C 2.198 178.515 176.300 0.028 0.000 1.110 128 R CA 0.918 57.031 56.100 0.022 0.000 0.973 128 R CB -0.243 30.076 30.300 0.032 0.000 0.869 128 R HN 0.385 nan 8.270 nan 0.000 0.440 129 R N 0.673 121.179 120.500 0.010 0.000 2.092 129 R HA -0.037 4.296 4.340 -0.012 0.000 0.231 129 R C 2.220 178.526 176.300 0.010 0.000 1.119 129 R CA 0.754 56.860 56.100 0.011 0.000 0.970 129 R CB -0.594 29.708 30.300 0.004 0.000 0.864 129 R HN 0.284 nan 8.270 nan 0.000 0.440 130 I N 0.696 121.269 120.570 0.005 0.000 2.361 130 I HA -0.261 3.902 4.170 -0.012 0.000 0.251 130 I C 2.173 178.299 176.117 0.015 0.000 1.133 130 I CA 1.264 62.567 61.300 0.005 0.000 1.413 130 I CB 0.090 38.088 38.000 -0.003 0.000 1.073 130 I HN 0.082 nan 8.210 nan 0.000 0.424 131 R N 0.366 120.883 120.500 0.028 0.000 2.080 131 R HA 0.102 4.435 4.340 -0.012 0.000 0.222 131 R C 1.032 177.353 176.300 0.036 0.000 1.107 131 R CA 0.913 57.039 56.100 0.044 0.000 0.980 131 R CB -0.039 30.313 30.300 0.086 0.000 0.879 131 R HN 0.464 nan 8.270 nan 0.000 0.439 132 G N 0.877 109.698 108.800 0.035 0.000 2.392 132 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.215 132 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.215 132 G C -0.025 174.886 174.900 0.019 0.000 1.097 132 G CA -0.142 44.972 45.100 0.023 0.000 0.840 132 G HN 0.363 nan 8.290 nan 0.000 0.492 133 E N -1.263 118.952 120.200 0.025 0.000 2.548 133 E HA 0.199 4.542 4.350 -0.012 0.000 0.206 133 E C 2.210 178.822 176.600 0.021 0.000 1.005 133 E CA -0.386 56.022 56.400 0.014 0.000 0.951 133 E CB 0.368 30.064 29.700 -0.005 0.000 1.035 133 E HN 0.555 nan 8.360 nan 0.000 0.470 134 R N 0.461 120.976 120.500 0.025 0.000 2.123 134 R HA 0.232 4.565 4.340 -0.012 0.000 0.209 134 R C 0.823 177.132 176.300 0.014 0.000 1.078 134 R CA 0.755 56.867 56.100 0.020 0.000 1.028 134 R CB 0.137 30.449 30.300 0.021 0.000 0.939 134 R HN 0.101 nan 8.270 nan 0.000 0.463 135 A N 0.000 122.828 122.820 0.014 0.000 2.254 135 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 135 A CA 0.000 52.043 52.037 0.010 0.000 0.836 135 A CB 0.000 19.006 19.000 0.009 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486