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 1etv_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVLTVXXXXX XXXXXXKPLR DSVKQALKNY FAQLXXXXVN DLYELVLAEV DATA SEQUENCE EQPLLDMVMQ YTRANQTRAA LMMGINRGTL RKKLKKYGMN 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.291 176.300 -0.015 0.000 2.045 9 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 9 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 10 V N -0.864 119.039 119.914 -0.018 0.000 3.125 10 V HA 0.441 4.561 4.120 -0.000 0.000 0.249 10 V C 0.841 176.919 176.094 -0.027 0.000 1.113 10 V CA 0.116 62.402 62.300 -0.022 0.000 1.106 10 V CB -0.037 31.772 31.823 -0.025 0.000 0.768 10 V HN 0.095 nan 8.190 nan 0.000 0.468 11 L N 3.577 124.784 121.223 -0.027 0.000 2.297 11 L HA 0.613 4.953 4.340 -0.000 0.000 0.277 11 L C 0.090 176.944 176.870 -0.027 0.000 1.040 11 L CA 0.140 54.962 54.840 -0.031 0.000 0.867 11 L CB 0.987 43.026 42.059 -0.033 0.000 1.244 11 L HN 0.471 nan 8.230 nan 0.000 0.433 12 T N -0.218 114.320 114.554 -0.026 0.000 2.916 12 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 12 T C -0.135 174.551 174.700 -0.023 0.000 1.064 12 T CA -0.735 61.352 62.100 -0.022 0.000 1.011 12 T CB 2.338 71.195 68.868 -0.018 0.000 1.152 12 T HN 0.197 nan 8.240 nan 0.000 0.510 26 P HA -0.058 nan 4.420 nan 0.000 0.266 26 P C 0.431 177.718 177.300 -0.021 0.000 1.195 26 P CA 0.135 63.225 63.100 -0.017 0.000 0.768 26 P CB 0.575 32.267 31.700 -0.013 0.000 0.838 27 L N 5.260 126.468 121.223 -0.024 0.000 2.043 27 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 27 L C 2.358 179.210 176.870 -0.030 0.000 1.075 27 L CA 1.909 56.731 54.840 -0.030 0.000 0.752 27 L CB -0.912 41.126 42.059 -0.034 0.000 0.891 27 L HN 0.357 nan 8.230 nan 0.000 0.432 28 R N -1.275 119.210 120.500 -0.024 0.000 2.139 28 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 28 R C 1.589 177.875 176.300 -0.024 0.000 1.145 28 R CA 1.776 57.863 56.100 -0.022 0.000 0.976 28 R CB -1.131 29.161 30.300 -0.013 0.000 0.866 28 R HN 0.333 nan 8.270 nan 0.000 0.449 29 D N 0.662 121.048 120.400 -0.022 0.000 2.178 29 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 29 D C 1.809 178.091 176.300 -0.030 0.000 0.974 29 D CA 1.413 55.400 54.000 -0.022 0.000 0.841 29 D CB -0.078 40.711 40.800 -0.018 0.000 0.953 29 D HN 0.248 nan 8.370 nan 0.000 0.478 30 S N -0.268 115.412 115.700 -0.034 0.000 2.387 30 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 30 S C 2.256 176.823 174.600 -0.054 0.000 1.026 30 S CA 0.296 58.471 58.200 -0.042 0.000 0.972 30 S CB 0.011 63.186 63.200 -0.042 0.000 0.814 30 S HN 0.084 nan 8.310 nan 0.000 0.477 31 V N 2.096 121.976 119.914 -0.055 0.000 2.358 31 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 31 V C 2.265 178.311 176.094 -0.081 0.000 1.047 31 V CA 1.540 63.798 62.300 -0.070 0.000 1.035 31 V CB -0.515 31.273 31.823 -0.058 0.000 0.658 31 V HN 0.418 nan 8.190 nan 0.000 0.452 32 K N -0.239 120.125 120.400 -0.061 0.000 2.032 32 K HA -0.281 4.038 4.320 -0.000 0.000 0.209 32 K C 2.303 178.852 176.600 -0.086 0.000 1.048 32 K CA 1.883 58.131 56.287 -0.065 0.000 0.927 32 K CB -0.240 32.240 32.500 -0.033 0.000 0.712 32 K HN 0.309 nan 8.250 nan 0.000 0.441 33 Q N 0.840 120.601 119.800 -0.065 0.000 2.124 33 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 33 Q C 1.842 177.795 176.000 -0.079 0.000 0.977 33 Q CA 1.842 57.609 55.803 -0.060 0.000 0.850 33 Q CB -0.283 28.431 28.738 -0.040 0.000 0.901 33 Q HN 0.317 nan 8.270 nan 0.000 0.429 34 A N 0.015 122.781 122.820 -0.089 0.000 1.902 34 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 34 A C 2.108 179.609 177.584 -0.138 0.000 1.181 34 A CA 1.482 53.462 52.037 -0.096 0.000 0.623 34 A CB -0.762 18.177 19.000 -0.102 0.000 0.818 34 A HN 0.447 nan 8.150 nan 0.000 0.443 35 L N -0.831 120.252 121.223 -0.233 0.000 2.056 35 L HA -0.180 4.159 4.340 -0.000 0.000 0.207 35 L C 2.588 179.075 176.870 -0.638 0.000 1.078 35 L CA 1.559 56.102 54.840 -0.494 0.000 0.749 35 L CB -0.419 41.300 42.059 -0.566 0.000 0.901 35 L HN 0.351 nan 8.230 nan 0.000 0.433 36 K N 0.313 120.512 120.400 -0.335 0.000 2.032 36 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 36 K C 1.799 178.362 176.600 -0.061 0.000 1.048 36 K CA 1.983 58.176 56.287 -0.156 0.000 0.927 36 K CB -0.378 32.089 32.500 -0.055 0.000 0.712 36 K HN 0.456 nan 8.250 nan 0.000 0.441 37 N N -0.219 118.455 118.700 -0.044 0.000 2.120 37 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 37 N C 1.853 177.406 175.510 0.071 0.000 1.024 37 N CA 0.978 54.037 53.050 0.015 0.000 0.852 37 N CB -0.199 38.296 38.487 0.013 0.000 1.003 37 N HN 0.180 nan 8.380 nan 0.000 0.424 38 Y N 1.348 121.595 120.300 -0.088 0.000 2.145 38 Y HA -0.162 4.387 4.550 -0.000 0.000 0.286 38 Y C 1.793 177.785 175.900 0.154 0.000 1.145 38 Y CA 1.284 59.378 58.100 -0.011 0.000 1.148 38 Y CB -0.504 37.914 38.460 -0.071 0.000 0.981 38 Y HN -0.050 nan 8.280 nan 0.000 0.507 39 F N 0.285 120.180 119.950 -0.092 0.000 2.202 39 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 39 F C 2.650 178.355 175.800 -0.157 0.000 1.082 39 F CA 0.786 58.673 58.000 -0.188 0.000 1.313 39 F CB -1.684 37.284 39.000 -0.052 0.000 1.024 39 F HN 0.190 nan 8.300 nan 0.000 0.495 40 A N -0.493 122.387 122.820 0.099 0.000 2.121 40 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 40 A C 2.023 179.604 177.584 -0.005 0.000 1.154 40 A CA 0.970 53.032 52.037 0.040 0.000 0.679 40 A CB -0.424 18.599 19.000 0.040 0.000 0.795 40 A HN 0.311 nan 8.150 nan 0.000 0.458 41 Q N -0.326 119.451 119.800 -0.039 0.000 2.432 41 Q HA 0.208 4.548 4.340 -0.000 0.000 0.205 41 Q C 0.699 176.642 176.000 -0.095 0.000 0.945 41 Q CA 0.253 56.025 55.803 -0.051 0.000 0.924 41 Q CB -0.277 28.446 28.738 -0.025 0.000 1.016 41 Q HN 0.636 nan 8.270 nan 0.000 0.503 48 N N 1.495 120.242 118.700 0.078 0.000 2.217 48 N HA 0.092 4.832 4.740 -0.000 0.000 0.239 48 N C -0.141 175.419 175.510 0.083 0.000 1.330 48 N CA 0.351 53.441 53.050 0.067 0.000 0.838 48 N CB 0.777 39.291 38.487 0.045 0.000 1.287 48 N HN 0.793 nan 8.380 nan 0.000 0.498 49 D N -0.086 120.376 120.400 0.104 0.000 2.673 49 D HA 0.069 4.708 4.640 -0.000 0.000 0.278 49 D C 1.152 177.525 176.300 0.122 0.000 1.393 49 D CA -0.506 53.557 54.000 0.106 0.000 0.805 49 D CB -0.176 40.673 40.800 0.081 0.000 1.110 49 D HN 0.024 nan 8.370 nan 0.000 0.476 50 L N 0.206 121.523 121.223 0.156 0.000 2.079 50 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 50 L C 1.948 178.897 176.870 0.131 0.000 1.081 50 L CA 1.619 56.558 54.840 0.165 0.000 0.752 50 L CB -0.797 41.410 42.059 0.245 0.000 0.896 50 L HN 0.192 nan 8.230 nan 0.000 0.433 51 Y N 0.258 120.594 120.300 0.060 0.000 2.114 51 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 51 Y C 2.635 178.556 175.900 0.036 0.000 1.143 51 Y CA 2.163 60.290 58.100 0.045 0.000 1.135 51 Y CB -0.214 38.271 38.460 0.041 0.000 0.980 51 Y HN 0.301 nan 8.280 nan 0.000 0.499 52 E N 0.228 120.476 120.200 0.080 0.000 2.077 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 52 E C 2.111 178.685 176.600 -0.044 0.000 0.989 52 E CA 1.296 57.705 56.400 0.015 0.000 0.800 52 E CB -0.693 29.061 29.700 0.090 0.000 0.746 52 E HN 0.500 nan 8.360 nan 0.000 0.452 53 L N -0.545 120.659 121.223 -0.032 0.000 2.012 53 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 53 L C 2.179 178.972 176.870 -0.127 0.000 1.073 53 L CA 1.476 56.276 54.840 -0.067 0.000 0.748 53 L CB -0.437 41.575 42.059 -0.079 0.000 0.891 53 L HN 0.070 nan 8.230 nan 0.000 0.431 54 V N -0.838 118.977 119.914 -0.164 0.000 2.379 54 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 54 V C 2.443 178.404 176.094 -0.221 0.000 1.044 54 V CA 1.556 63.740 62.300 -0.193 0.000 1.036 54 V CB -0.527 31.187 31.823 -0.180 0.000 0.664 54 V HN 0.453 nan 8.190 nan 0.000 0.453 55 L N 0.769 121.808 121.223 -0.307 0.000 2.043 55 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 55 L C 2.484 179.273 176.870 -0.134 0.000 1.075 55 L CA 2.375 57.056 54.840 -0.266 0.000 0.752 55 L CB -0.768 41.094 42.059 -0.329 0.000 0.891 55 L HN 0.264 nan 8.230 nan 0.000 0.432 56 A N -1.017 121.764 122.820 -0.066 0.000 1.902 56 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 56 A C 2.236 179.682 177.584 -0.229 0.000 1.181 56 A CA 1.725 53.727 52.037 -0.058 0.000 0.623 56 A CB -0.635 18.427 19.000 0.104 0.000 0.818 56 A HN 0.514 nan 8.150 nan 0.000 0.443 57 E N -0.678 119.420 120.200 -0.171 0.000 2.347 57 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 57 E C 1.431 177.925 176.600 -0.176 0.000 1.008 57 E CA 1.103 57.402 56.400 -0.168 0.000 0.852 57 E CB 0.006 29.617 29.700 -0.148 0.000 0.783 57 E HN 0.291 nan 8.360 nan 0.000 0.505 58 V N -0.138 119.664 119.914 -0.187 0.000 2.788 58 V HA 0.017 4.137 4.120 -0.000 0.000 0.241 58 V C 1.891 177.876 176.094 -0.181 0.000 1.083 58 V CA 0.985 63.189 62.300 -0.161 0.000 1.103 58 V CB -0.116 31.626 31.823 -0.135 0.000 0.800 58 V HN 0.173 nan 8.190 nan 0.000 0.476 59 E N -0.035 120.029 120.200 -0.227 0.000 2.072 59 E HA -0.234 4.115 4.350 -0.000 0.000 0.191 59 E C 2.254 178.644 176.600 -0.350 0.000 0.985 59 E CA 1.041 57.300 56.400 -0.235 0.000 0.801 59 E CB -0.084 29.520 29.700 -0.160 0.000 0.750 59 E HN 0.430 nan 8.360 nan 0.000 0.452 60 Q N 0.106 119.558 119.800 -0.581 0.000 2.014 60 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 60 Q C -0.592 175.266 176.000 -0.235 0.000 0.993 60 Q CA 1.905 57.409 55.803 -0.498 0.000 0.850 60 Q CB -1.162 27.284 28.738 -0.486 0.000 0.916 60 Q HN 0.290 nan 8.270 nan 0.000 0.417 61 P HA -0.151 nan 4.420 nan 0.000 0.217 61 P C 1.693 178.937 177.300 -0.094 0.000 1.150 61 P CA 0.910 63.940 63.100 -0.117 0.000 0.832 61 P CB -0.201 31.435 31.700 -0.106 0.000 0.787 62 L N -0.219 120.941 121.223 -0.105 0.000 2.017 62 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 62 L C 2.570 179.408 176.870 -0.053 0.000 1.073 62 L CA 1.719 56.514 54.840 -0.075 0.000 0.745 62 L CB -1.574 40.442 42.059 -0.073 0.000 0.894 62 L HN -0.195 nan 8.230 nan 0.000 0.432 63 L N -0.598 120.590 121.223 -0.059 0.000 2.046 63 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 63 L C 2.358 179.221 176.870 -0.012 0.000 1.077 63 L CA 1.382 56.210 54.840 -0.021 0.000 0.747 63 L CB -0.913 41.143 42.059 -0.006 0.000 0.896 63 L HN 0.298 nan 8.230 nan 0.000 0.432 64 D N -0.272 120.109 120.400 -0.032 0.000 2.092 64 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 64 D C 2.297 178.597 176.300 0.001 0.000 0.994 64 D CA 1.366 55.356 54.000 -0.016 0.000 0.828 64 D CB -0.103 40.678 40.800 -0.032 0.000 0.963 64 D HN 0.151 nan 8.370 nan 0.000 0.450 65 M N 0.328 119.923 119.600 -0.009 0.000 2.117 65 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 65 M C 2.392 178.717 176.300 0.043 0.000 1.065 65 M CA 0.705 56.011 55.300 0.009 0.000 1.114 65 M CB -0.908 31.680 32.600 -0.021 0.000 1.361 65 M HN -0.071 nan 8.290 nan 0.000 0.408 66 V N -0.173 119.756 119.914 0.024 0.000 2.358 66 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 66 V C 2.619 178.776 176.094 0.104 0.000 1.047 66 V CA 1.223 63.557 62.300 0.057 0.000 1.035 66 V CB -0.669 31.168 31.823 0.022 0.000 0.658 66 V HN 0.370 nan 8.190 nan 0.000 0.452 67 M N -0.174 119.464 119.600 0.062 0.000 2.159 67 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 67 M C 2.255 178.591 176.300 0.059 0.000 1.063 67 M CA 1.706 57.038 55.300 0.055 0.000 1.110 67 M CB -1.140 31.481 32.600 0.035 0.000 1.374 67 M HN 0.542 nan 8.290 nan 0.000 0.411 68 Q N -0.654 119.185 119.800 0.065 0.000 2.046 68 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 68 Q C 2.147 178.197 176.000 0.084 0.000 0.975 68 Q CA 1.614 57.453 55.803 0.059 0.000 0.836 68 Q CB -0.360 28.412 28.738 0.056 0.000 0.896 68 Q HN 0.506 nan 8.270 nan 0.000 0.428 69 Y N 1.204 121.499 120.300 -0.008 0.000 2.207 69 Y HA -0.179 4.370 4.550 -0.000 0.000 0.287 69 Y C 2.124 178.022 175.900 -0.004 0.000 1.156 69 Y CA 2.076 60.172 58.100 -0.007 0.000 1.182 69 Y CB -0.173 38.283 38.460 -0.007 0.000 0.979 69 Y HN 0.325 nan 8.280 nan 0.000 0.521 70 T N -2.937 111.659 114.554 0.070 0.000 3.122 70 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 70 T C 0.736 175.418 174.700 -0.030 0.000 1.067 70 T CA 0.219 62.314 62.100 -0.008 0.000 0.966 70 T CB -0.168 68.742 68.868 0.069 0.000 1.002 70 T HN 0.235 nan 8.240 nan 0.000 0.542 71 R N 0.589 121.072 120.500 -0.029 0.000 3.531 71 R HA -0.178 4.162 4.340 -0.000 0.000 0.280 71 R C 0.881 177.178 176.300 -0.005 0.000 1.130 71 R CA 0.977 57.062 56.100 -0.024 0.000 0.757 71 R CB -2.305 27.970 30.300 -0.042 0.000 1.218 71 R HN 1.221 nan 8.270 nan 0.000 0.454 72 A N -1.687 121.139 122.820 0.010 0.000 2.945 72 A HA -0.278 4.042 4.320 -0.000 0.000 0.251 72 A C 0.240 177.833 177.584 0.014 0.000 1.355 72 A CA 0.921 52.967 52.037 0.015 0.000 0.905 72 A CB -1.508 17.498 19.000 0.009 0.000 1.104 72 A HN 0.543 nan 8.150 nan 0.000 0.733 73 N N 0.438 119.147 118.700 0.014 0.000 2.439 73 N HA 0.261 5.001 4.740 -0.000 0.000 0.243 73 N C 1.097 176.621 175.510 0.024 0.000 1.088 73 N CA 0.293 53.351 53.050 0.014 0.000 0.940 73 N CB 0.503 38.994 38.487 0.008 0.000 1.180 73 N HN 0.663 nan 8.380 nan 0.000 0.505 74 Q N 1.381 121.194 119.800 0.021 0.000 2.096 74 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 74 Q C 1.282 177.297 176.000 0.025 0.000 0.982 74 Q CA 1.811 57.628 55.803 0.024 0.000 0.850 74 Q CB 0.087 28.837 28.738 0.021 0.000 0.901 74 Q HN 0.608 nan 8.270 nan 0.000 0.422 75 T N 0.612 115.179 114.554 0.021 0.000 2.652 75 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 75 T C 1.729 176.445 174.700 0.027 0.000 1.039 75 T CA 1.174 63.287 62.100 0.021 0.000 1.153 75 T CB -0.147 68.730 68.868 0.016 0.000 0.863 75 T HN 0.249 nan 8.240 nan 0.000 0.428 76 R N 0.787 121.305 120.500 0.030 0.000 2.096 76 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 76 R C 2.773 179.107 176.300 0.057 0.000 1.127 76 R CA 1.266 57.392 56.100 0.043 0.000 0.968 76 R CB -0.502 29.825 30.300 0.045 0.000 0.861 76 R HN 0.378 nan 8.270 nan 0.000 0.440 77 A N 1.365 124.218 122.820 0.055 0.000 1.877 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 77 A C 2.413 180.020 177.584 0.039 0.000 1.186 77 A CA 1.652 53.724 52.037 0.057 0.000 0.620 77 A CB -0.635 18.395 19.000 0.051 0.000 0.822 77 A HN 0.379 nan 8.150 nan 0.000 0.443 78 A N -0.199 122.641 122.820 0.032 0.000 1.883 78 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 78 A C 2.193 179.791 177.584 0.023 0.000 1.186 78 A CA 1.619 53.672 52.037 0.026 0.000 0.624 78 A CB -0.693 18.321 19.000 0.023 0.000 0.822 78 A HN 0.481 nan 8.150 nan 0.000 0.444 79 L N -1.497 119.741 121.223 0.026 0.000 2.046 79 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 79 L C 2.834 179.716 176.870 0.021 0.000 1.077 79 L CA 1.827 56.681 54.840 0.023 0.000 0.747 79 L CB -0.428 41.647 42.059 0.026 0.000 0.896 79 L HN 0.562 nan 8.230 nan 0.000 0.432 80 M N -0.606 119.010 119.600 0.027 0.000 2.117 80 M HA -0.254 4.226 4.480 -0.000 0.000 0.262 80 M C 2.302 178.601 176.300 -0.003 0.000 1.065 80 M CA 1.883 57.192 55.300 0.015 0.000 1.114 80 M CB 0.009 32.623 32.600 0.023 0.000 1.361 80 M HN 0.183 nan 8.290 nan 0.000 0.408 81 M N -0.820 118.782 119.600 0.003 0.000 2.394 81 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 81 M C 1.173 177.475 176.300 0.003 0.000 1.073 81 M CA 1.132 56.431 55.300 -0.001 0.000 1.111 81 M CB -0.129 32.475 32.600 0.006 0.000 1.401 81 M HN 0.632 nan 8.290 nan 0.000 0.448 82 G N 2.417 111.222 108.800 0.008 0.000 2.142 82 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 82 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 82 G C -0.002 174.905 174.900 0.012 0.000 1.015 82 G CA 0.286 45.392 45.100 0.009 0.000 0.716 82 G HN 0.608 nan 8.290 nan 0.000 0.508 83 I N -2.387 118.192 120.570 0.015 0.000 2.785 83 I HA 0.740 4.909 4.170 -0.000 0.000 0.302 83 I C 0.083 176.211 176.117 0.017 0.000 1.069 83 I CA -1.508 59.803 61.300 0.018 0.000 1.045 83 I CB 1.683 39.697 38.000 0.022 0.000 1.236 83 I HN 0.098 nan 8.210 nan 0.000 0.429 84 N N 3.100 121.810 118.700 0.016 0.000 2.354 84 N HA 0.156 4.896 4.740 -0.000 0.000 0.246 84 N C 0.644 176.164 175.510 0.017 0.000 1.285 84 N CA -0.529 52.530 53.050 0.015 0.000 0.925 84 N CB 0.589 39.084 38.487 0.013 0.000 1.174 84 N HN 0.791 nan 8.380 nan 0.000 0.478 85 R N -0.358 120.151 120.500 0.016 0.000 2.096 85 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 85 R C 1.979 178.288 176.300 0.016 0.000 1.127 85 R CA 1.654 57.764 56.100 0.017 0.000 0.968 85 R CB -0.944 29.365 30.300 0.015 0.000 0.861 85 R HN 0.818 nan 8.270 nan 0.000 0.440 86 G N -0.677 108.130 108.800 0.013 0.000 2.440 86 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.218 86 G HA3 -0.253 3.706 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 1.337 46.443 45.100 0.011 0.000 0.767 86 G HN 0.358 nan 8.290 nan 0.000 0.552 87 T N 0.925 115.489 114.554 0.016 0.000 2.821 87 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 87 T C 2.248 176.964 174.700 0.026 0.000 1.046 87 T CA 1.062 63.174 62.100 0.019 0.000 1.139 87 T CB -0.162 68.720 68.868 0.022 0.000 0.871 87 T HN 0.150 nan 8.240 nan 0.000 0.454 88 L N 1.246 122.485 121.223 0.028 0.000 2.017 88 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 88 L C 2.514 179.405 176.870 0.036 0.000 1.073 88 L CA 1.738 56.599 54.840 0.035 0.000 0.745 88 L CB -0.336 41.741 42.059 0.031 0.000 0.894 88 L HN 0.022 nan 8.230 nan 0.000 0.432 89 R N -0.464 120.052 120.500 0.026 0.000 2.120 89 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 89 R C 2.354 178.663 176.300 0.016 0.000 1.123 89 R CA 1.559 57.672 56.100 0.022 0.000 0.975 89 R CB -0.287 30.022 30.300 0.015 0.000 0.866 89 R HN 0.426 nan 8.270 nan 0.000 0.446 90 K N 1.288 121.694 120.400 0.010 0.000 2.057 90 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 90 K C 1.713 178.303 176.600 -0.016 0.000 1.050 90 K CA 1.370 57.653 56.287 -0.006 0.000 0.935 90 K CB 0.149 32.645 32.500 -0.006 0.000 0.715 90 K HN 0.009 nan 8.250 nan 0.000 0.439 91 K N 0.621 121.033 120.400 0.020 0.000 2.057 91 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 91 K C 2.173 178.839 176.600 0.109 0.000 1.050 91 K CA 1.332 57.655 56.287 0.060 0.000 0.935 91 K CB -0.143 32.439 32.500 0.137 0.000 0.715 91 K HN 0.134 nan 8.250 nan 0.000 0.439 92 L N 1.219 122.501 121.223 0.099 0.000 2.042 92 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 92 L C 2.641 179.551 176.870 0.065 0.000 1.076 92 L CA 1.441 56.344 54.840 0.105 0.000 0.749 92 L CB -0.375 41.722 42.059 0.063 0.000 0.893 92 L HN 0.194 nan 8.230 nan 0.000 0.432 93 K N 0.614 121.021 120.400 0.013 0.000 2.057 93 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 93 K C 2.236 178.793 176.600 -0.071 0.000 1.050 93 K CA 1.386 57.663 56.287 -0.016 0.000 0.935 93 K CB 0.000 32.487 32.500 -0.023 0.000 0.715 93 K HN 0.082 nan 8.250 nan 0.000 0.439 94 K N -0.213 120.092 120.400 -0.159 0.000 2.089 94 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 94 K C 1.061 177.407 176.600 -0.423 0.000 1.048 94 K CA 1.764 57.842 56.287 -0.349 0.000 0.926 94 K CB -0.147 32.014 32.500 -0.565 0.000 0.714 94 K HN 0.211 nan 8.250 nan 0.000 0.448 95 Y N -0.051 120.245 120.300 -0.005 0.000 2.470 95 Y HA 0.247 4.797 4.550 0.001 0.000 0.284 95 Y C 1.090 176.986 175.900 -0.007 0.000 1.188 95 Y CA 0.208 58.303 58.100 -0.009 0.000 1.269 95 Y CB 0.424 38.876 38.460 -0.013 0.000 1.094 95 Y HN 0.334 nan 8.280 nan 0.000 0.518 96 G N 0.724 109.564 108.800 0.066 0.000 2.249 96 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.273 96 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.273 96 G C 0.617 175.553 174.900 0.060 0.000 1.036 96 G CA 0.574 45.703 45.100 0.049 0.000 0.824 96 G HN 0.464 nan 8.290 nan 0.000 0.504 97 M N -0.111 119.534 119.600 0.075 0.000 2.453 97 M HA 0.150 4.630 4.480 -0.000 0.000 0.239 97 M C 1.275 177.599 176.300 0.041 0.000 1.151 97 M CA -0.201 55.136 55.300 0.061 0.000 0.989 97 M CB -0.089 32.559 32.600 0.080 0.000 1.548 97 M HN 0.384 nan 8.290 nan 0.000 0.479 98 N N 0.000 118.719 118.700 0.031 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 0.021 0.000 0.885 98 N CB 0.000 38.496 38.487 0.014 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667