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 1etw_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVLTVSXXXX XXXXXXKPLR DSVKQALKNY FAQLXXXDVN DLYELVLAEV DATA SEQUENCE EQPLLDMVMQ YTRDNQTRAA 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 0.000 176.292 176.300 -0.013 0.000 2.045 9 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 9 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 10 V N -0.927 118.977 119.914 -0.017 0.000 3.431 10 V HA 0.463 4.583 4.120 -0.000 0.000 0.253 10 V C 0.788 176.867 176.094 -0.025 0.000 1.184 10 V CA 0.128 62.416 62.300 -0.021 0.000 1.104 10 V CB -0.002 31.807 31.823 -0.024 0.000 0.799 10 V HN 0.072 nan 8.190 nan 0.000 0.462 11 L N 3.581 124.788 121.223 -0.025 0.000 2.272 11 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 11 L C 0.087 176.942 176.870 -0.025 0.000 1.045 11 L CA 0.183 55.006 54.840 -0.029 0.000 0.842 11 L CB 1.054 43.094 42.059 -0.032 0.000 1.224 11 L HN 0.479 nan 8.230 nan 0.000 0.430 12 T N 0.031 114.571 114.554 -0.024 0.000 2.906 12 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 12 T C -0.373 174.315 174.700 -0.021 0.000 1.075 12 T CA -0.800 61.288 62.100 -0.020 0.000 1.005 12 T CB 2.299 71.157 68.868 -0.016 0.000 1.136 12 T HN 0.226 nan 8.240 nan 0.000 0.498 13 V N -0.915 118.987 119.914 -0.019 0.000 2.864 13 V HA 0.823 4.942 4.120 -0.000 0.000 0.314 13 V C 0.234 176.319 176.094 -0.015 0.000 1.073 13 V CA -0.846 61.443 62.300 -0.019 0.000 0.956 13 V CB 1.478 33.289 31.823 -0.021 0.000 1.023 13 V HN 1.104 nan 8.190 nan 0.000 0.435 26 P HA -0.052 nan 4.420 nan 0.000 0.262 26 P C 1.064 178.352 177.300 -0.020 0.000 1.182 26 P CA 0.287 63.377 63.100 -0.016 0.000 0.761 26 P CB 0.524 32.216 31.700 -0.013 0.000 0.795 27 L N 5.522 126.730 121.223 -0.024 0.000 2.129 27 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 27 L C 2.691 179.542 176.870 -0.031 0.000 1.087 27 L CA 1.880 56.703 54.840 -0.030 0.000 0.757 27 L CB -1.048 40.990 42.059 -0.034 0.000 0.896 27 L HN 0.373 nan 8.230 nan 0.000 0.434 28 R N -1.286 119.198 120.500 -0.025 0.000 2.105 28 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 28 R C 1.640 177.925 176.300 -0.025 0.000 1.135 28 R CA 1.677 57.763 56.100 -0.023 0.000 0.967 28 R CB -1.191 29.101 30.300 -0.015 0.000 0.861 28 R HN 0.304 nan 8.270 nan 0.000 0.442 29 D N 0.799 121.185 120.400 -0.023 0.000 2.144 29 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 29 D C 1.845 178.127 176.300 -0.031 0.000 0.984 29 D CA 1.520 55.506 54.000 -0.023 0.000 0.834 29 D CB -0.149 40.641 40.800 -0.018 0.000 0.955 29 D HN 0.254 nan 8.370 nan 0.000 0.465 30 S N -0.258 115.422 115.700 -0.034 0.000 2.402 30 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 30 S C 2.267 176.835 174.600 -0.054 0.000 1.021 30 S CA 0.294 58.470 58.200 -0.041 0.000 0.974 30 S CB 0.022 63.199 63.200 -0.040 0.000 0.800 30 S HN 0.091 nan 8.310 nan 0.000 0.484 31 V N 1.926 121.806 119.914 -0.056 0.000 2.358 31 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 31 V C 2.258 178.302 176.094 -0.084 0.000 1.047 31 V CA 1.543 63.800 62.300 -0.072 0.000 1.035 31 V CB -0.509 31.276 31.823 -0.063 0.000 0.658 31 V HN 0.403 nan 8.190 nan 0.000 0.452 32 K N -0.046 120.315 120.400 -0.065 0.000 2.032 32 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 32 K C 2.295 178.840 176.600 -0.091 0.000 1.048 32 K CA 2.011 58.256 56.287 -0.071 0.000 0.927 32 K CB -0.253 32.224 32.500 -0.037 0.000 0.712 32 K HN 0.423 nan 8.250 nan 0.000 0.441 33 Q N 0.990 120.750 119.800 -0.067 0.000 2.061 33 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 33 Q C 1.856 177.809 176.000 -0.079 0.000 0.984 33 Q CA 2.095 57.862 55.803 -0.060 0.000 0.846 33 Q CB -0.298 28.415 28.738 -0.041 0.000 0.902 33 Q HN 0.305 nan 8.270 nan 0.000 0.421 34 A N 0.342 123.110 122.820 -0.086 0.000 1.877 34 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 34 A C 2.153 179.656 177.584 -0.134 0.000 1.186 34 A CA 1.544 53.528 52.037 -0.089 0.000 0.620 34 A CB -0.839 18.107 19.000 -0.092 0.000 0.822 34 A HN 0.481 nan 8.150 nan 0.000 0.443 35 L N -0.764 120.319 121.223 -0.232 0.000 2.083 35 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 35 L C 2.628 179.101 176.870 -0.660 0.000 1.083 35 L CA 1.857 56.407 54.840 -0.482 0.000 0.752 35 L CB -0.430 41.299 42.059 -0.550 0.000 0.899 35 L HN 0.494 nan 8.230 nan 0.000 0.433 36 K N 0.799 120.988 120.400 -0.353 0.000 2.057 36 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 36 K C 1.724 178.275 176.600 -0.082 0.000 1.049 36 K CA 1.842 58.015 56.287 -0.190 0.000 0.931 36 K CB -0.057 32.400 32.500 -0.071 0.000 0.714 36 K HN 0.414 nan 8.250 nan 0.000 0.440 37 N N -0.775 117.891 118.700 -0.058 0.000 2.166 37 N HA -0.199 4.540 4.740 -0.000 0.000 0.186 37 N C 1.723 177.257 175.510 0.041 0.000 1.019 37 N CA 1.076 54.126 53.050 0.000 0.000 0.856 37 N CB -0.192 38.297 38.487 0.004 0.000 0.993 37 N HN 0.205 nan 8.380 nan 0.000 0.426 38 Y N 1.190 121.434 120.300 -0.093 0.000 2.163 38 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 38 Y C 1.773 177.760 175.900 0.146 0.000 1.136 38 Y CA 1.390 59.480 58.100 -0.016 0.000 1.147 38 Y CB -0.581 37.834 38.460 -0.074 0.000 0.987 38 Y HN 0.029 nan 8.280 nan 0.000 0.509 39 F N -0.197 119.723 119.950 -0.050 0.000 2.161 39 F HA -0.277 4.249 4.527 -0.001 0.000 0.300 39 F C 2.553 178.265 175.800 -0.146 0.000 1.089 39 F CA 0.341 58.266 58.000 -0.124 0.000 1.282 39 F CB -0.504 38.497 39.000 0.001 0.000 1.010 39 F HN 0.216 nan 8.300 nan 0.000 0.485 40 A N -0.431 122.446 122.820 0.095 0.000 2.070 40 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 40 A C 1.992 179.557 177.584 -0.030 0.000 1.159 40 A CA 1.054 53.108 52.037 0.029 0.000 0.656 40 A CB -0.393 18.623 19.000 0.026 0.000 0.800 40 A HN 0.313 nan 8.150 nan 0.000 0.453 41 Q N -0.300 119.445 119.800 -0.092 0.000 2.378 41 Q HA 0.154 4.493 4.340 -0.000 0.000 0.205 41 Q C 0.764 176.674 176.000 -0.152 0.000 0.954 41 Q CA 0.289 56.016 55.803 -0.127 0.000 0.901 41 Q CB -0.327 28.306 28.738 -0.175 0.000 0.981 41 Q HN 0.652 nan 8.270 nan 0.000 0.483 47 V N 2.616 122.563 119.914 0.055 0.000 2.777 47 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 47 V C -0.211 175.937 176.094 0.089 0.000 1.112 47 V CA -0.924 61.440 62.300 0.107 0.000 0.917 47 V CB 2.064 34.000 31.823 0.188 0.000 1.018 47 V HN 0.686 nan 8.190 nan 0.000 0.426 48 N N 2.159 120.912 118.700 0.088 0.000 2.390 48 N HA 0.078 4.817 4.740 -0.000 0.000 0.259 48 N C -0.237 175.320 175.510 0.079 0.000 1.395 48 N CA -0.012 53.081 53.050 0.072 0.000 0.852 48 N CB 0.775 39.291 38.487 0.049 0.000 1.371 48 N HN 0.776 nan 8.380 nan 0.000 0.491 49 D N -0.332 120.123 120.400 0.092 0.000 2.636 49 D HA 0.041 4.681 4.640 -0.000 0.000 0.270 49 D C 1.164 177.512 176.300 0.081 0.000 1.430 49 D CA -0.455 53.596 54.000 0.086 0.000 0.796 49 D CB -0.227 40.612 40.800 0.065 0.000 1.117 49 D HN 0.028 nan 8.370 nan 0.000 0.480 50 L N 0.385 121.669 121.223 0.102 0.000 2.079 50 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 50 L C 1.998 178.903 176.870 0.058 0.000 1.081 50 L CA 1.662 56.542 54.840 0.067 0.000 0.752 50 L CB -0.877 41.271 42.059 0.149 0.000 0.896 50 L HN 0.181 nan 8.230 nan 0.000 0.433 51 Y N 0.308 120.619 120.300 0.018 0.000 2.114 51 Y HA -0.226 4.324 4.550 -0.001 0.000 0.284 51 Y C 2.520 178.426 175.900 0.010 0.000 1.143 51 Y CA 2.118 60.227 58.100 0.014 0.000 1.135 51 Y CB -0.140 38.333 38.460 0.021 0.000 0.980 51 Y HN 0.247 nan 8.280 nan 0.000 0.499 52 E N 0.087 120.304 120.200 0.029 0.000 2.110 52 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 52 E C 2.224 178.778 176.600 -0.076 0.000 0.988 52 E CA 1.172 57.553 56.400 -0.033 0.000 0.804 52 E CB -0.654 29.084 29.700 0.063 0.000 0.745 52 E HN 0.489 nan 8.360 nan 0.000 0.458 53 L N 0.640 121.823 121.223 -0.067 0.000 1.989 53 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 53 L C 2.339 179.119 176.870 -0.149 0.000 1.071 53 L CA 1.436 56.218 54.840 -0.097 0.000 0.749 53 L CB -0.485 41.492 42.059 -0.137 0.000 0.890 53 L HN -0.091 nan 8.230 nan 0.000 0.431 54 V N -0.809 118.988 119.914 -0.196 0.000 2.358 54 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 54 V C 2.458 178.415 176.094 -0.228 0.000 1.047 54 V CA 1.567 63.740 62.300 -0.213 0.000 1.035 54 V CB -0.635 31.064 31.823 -0.207 0.000 0.658 54 V HN 0.457 nan 8.190 nan 0.000 0.452 55 L N 0.874 121.908 121.223 -0.314 0.000 2.042 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 55 L C 2.472 179.256 176.870 -0.144 0.000 1.076 55 L CA 2.354 57.029 54.840 -0.275 0.000 0.749 55 L CB -0.925 40.917 42.059 -0.362 0.000 0.893 55 L HN 0.260 nan 8.230 nan 0.000 0.432 56 A N -1.089 121.690 122.820 -0.069 0.000 1.933 56 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 56 A C 2.244 179.702 177.584 -0.211 0.000 1.175 56 A CA 1.683 53.700 52.037 -0.034 0.000 0.628 56 A CB -0.580 18.496 19.000 0.127 0.000 0.814 56 A HN 0.508 nan 8.150 nan 0.000 0.444 57 E N -0.720 119.383 120.200 -0.161 0.000 2.358 57 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 57 E C 1.423 177.921 176.600 -0.171 0.000 1.010 57 E CA 1.075 57.381 56.400 -0.156 0.000 0.856 57 E CB 0.044 29.665 29.700 -0.131 0.000 0.795 57 E HN 0.290 nan 8.360 nan 0.000 0.504 58 V N -0.093 119.709 119.914 -0.187 0.000 2.908 58 V HA 0.034 4.154 4.120 -0.000 0.000 0.240 58 V C 1.848 177.827 176.094 -0.191 0.000 1.117 58 V CA 0.915 63.116 62.300 -0.164 0.000 1.133 58 V CB -0.062 31.679 31.823 -0.137 0.000 0.857 58 V HN 0.167 nan 8.190 nan 0.000 0.478 59 E N 0.285 120.336 120.200 -0.247 0.000 2.072 59 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 59 E C 2.130 178.493 176.600 -0.394 0.000 0.985 59 E CA 1.328 57.569 56.400 -0.266 0.000 0.801 59 E CB -0.009 29.575 29.700 -0.194 0.000 0.750 59 E HN 0.595 nan 8.360 nan 0.000 0.452 60 Q N 0.639 120.060 119.800 -0.632 0.000 2.030 60 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 60 Q C -0.701 175.153 176.000 -0.244 0.000 0.986 60 Q CA 2.146 57.635 55.803 -0.523 0.000 0.843 60 Q CB -0.550 27.893 28.738 -0.492 0.000 0.904 60 Q HN 0.181 nan 8.270 nan 0.000 0.420 61 P HA -0.154 nan 4.420 nan 0.000 0.221 61 P C 1.440 178.682 177.300 -0.097 0.000 1.150 61 P CA 0.850 63.879 63.100 -0.118 0.000 0.800 61 P CB -0.089 31.548 31.700 -0.104 0.000 0.787 62 L N -0.138 121.018 121.223 -0.112 0.000 2.017 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 62 L C 2.529 179.362 176.870 -0.063 0.000 1.073 62 L CA 1.694 56.484 54.840 -0.083 0.000 0.745 62 L CB -1.625 40.383 42.059 -0.083 0.000 0.894 62 L HN -0.199 nan 8.230 nan 0.000 0.432 63 L N -0.313 120.868 121.223 -0.070 0.000 2.012 63 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 63 L C 2.457 179.315 176.870 -0.019 0.000 1.073 63 L CA 1.641 56.462 54.840 -0.031 0.000 0.748 63 L CB -0.932 41.115 42.059 -0.020 0.000 0.891 63 L HN 0.379 nan 8.230 nan 0.000 0.431 64 D N -0.051 120.327 120.400 -0.036 0.000 2.103 64 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 64 D C 2.234 178.533 176.300 -0.001 0.000 0.997 64 D CA 1.633 55.622 54.000 -0.018 0.000 0.833 64 D CB 0.024 40.803 40.800 -0.034 0.000 0.961 64 D HN 0.040 nan 8.370 nan 0.000 0.447 65 M N 0.335 119.929 119.600 -0.011 0.000 2.117 65 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 65 M C 2.507 178.829 176.300 0.036 0.000 1.065 65 M CA 1.070 56.374 55.300 0.007 0.000 1.114 65 M CB -1.316 31.272 32.600 -0.021 0.000 1.361 65 M HN 0.186 nan 8.290 nan 0.000 0.408 66 V N -2.338 117.584 119.914 0.013 0.000 2.379 66 V HA -0.182 3.937 4.120 -0.000 0.000 0.245 66 V C 2.376 178.527 176.094 0.094 0.000 1.044 66 V CA 1.145 63.468 62.300 0.037 0.000 1.036 66 V CB -0.855 30.966 31.823 -0.003 0.000 0.664 66 V HN 0.268 nan 8.190 nan 0.000 0.453 67 M N 0.280 119.915 119.600 0.058 0.000 2.159 67 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 67 M C 2.381 178.719 176.300 0.063 0.000 1.063 67 M CA 2.286 57.620 55.300 0.056 0.000 1.110 67 M CB -1.211 31.410 32.600 0.035 0.000 1.374 67 M HN 0.667 nan 8.290 nan 0.000 0.411 68 Q N -0.726 119.115 119.800 0.067 0.000 2.079 68 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 68 Q C 2.130 178.182 176.000 0.088 0.000 0.974 68 Q CA 1.470 57.309 55.803 0.060 0.000 0.840 68 Q CB -0.278 28.492 28.738 0.053 0.000 0.898 68 Q HN 0.520 nan 8.270 nan 0.000 0.430 69 Y N 1.069 121.364 120.300 -0.008 0.000 2.207 69 Y HA -0.192 4.357 4.550 -0.000 0.000 0.287 69 Y C 2.107 178.004 175.900 -0.005 0.000 1.156 69 Y CA 2.045 60.141 58.100 -0.007 0.000 1.182 69 Y CB -0.139 38.317 38.460 -0.008 0.000 0.979 69 Y HN 0.277 nan 8.280 nan 0.000 0.521 70 T N -2.219 112.414 114.554 0.131 0.000 3.163 70 T HA 0.194 4.543 4.350 -0.000 0.000 0.252 70 T C 0.508 175.206 174.700 -0.002 0.000 1.056 70 T CA -0.174 61.954 62.100 0.045 0.000 0.947 70 T CB -0.148 68.784 68.868 0.106 0.000 1.016 70 T HN 0.296 nan 8.240 nan 0.000 0.554 71 R N 1.191 121.684 120.500 -0.012 0.000 3.525 71 R HA -0.156 4.184 4.340 -0.000 0.000 0.276 71 R C -0.437 175.864 176.300 0.002 0.000 1.116 71 R CA 0.888 56.980 56.100 -0.014 0.000 0.745 71 R CB -2.596 27.684 30.300 -0.034 0.000 1.185 71 R HN 0.590 nan 8.270 nan 0.000 0.454 72 D N -1.038 119.372 120.400 0.017 0.000 3.068 72 D HA -0.166 4.473 4.640 -0.000 0.000 0.218 72 D C -0.135 176.176 176.300 0.019 0.000 1.145 72 D CA 1.137 55.148 54.000 0.019 0.000 0.896 72 D CB -0.850 39.957 40.800 0.013 0.000 1.105 72 D HN 0.452 nan 8.370 nan 0.000 0.423 73 N N 1.137 119.850 118.700 0.021 0.000 2.439 73 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 73 N C 1.231 176.758 175.510 0.028 0.000 1.088 73 N CA 0.159 53.221 53.050 0.021 0.000 0.940 73 N CB 0.635 39.133 38.487 0.018 0.000 1.180 73 N HN 0.290 nan 8.380 nan 0.000 0.505 74 Q N 1.342 121.157 119.800 0.024 0.000 2.096 74 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 74 Q C 1.299 177.315 176.000 0.026 0.000 0.982 74 Q CA 1.812 57.630 55.803 0.026 0.000 0.850 74 Q CB 0.072 28.823 28.738 0.021 0.000 0.901 74 Q HN 0.602 nan 8.270 nan 0.000 0.422 75 T N 0.574 115.141 114.554 0.022 0.000 2.652 75 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 75 T C 1.751 176.467 174.700 0.028 0.000 1.039 75 T CA 1.150 63.264 62.100 0.022 0.000 1.153 75 T CB -0.153 68.726 68.868 0.018 0.000 0.863 75 T HN 0.234 nan 8.240 nan 0.000 0.428 76 R N 0.585 121.105 120.500 0.034 0.000 2.081 76 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 76 R C 2.780 179.114 176.300 0.057 0.000 1.131 76 R CA 1.306 57.435 56.100 0.048 0.000 0.960 76 R CB -0.510 29.824 30.300 0.056 0.000 0.856 76 R HN 0.383 nan 8.270 nan 0.000 0.436 77 A N 1.121 123.974 122.820 0.055 0.000 1.877 77 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 77 A C 2.373 179.976 177.584 0.031 0.000 1.186 77 A CA 1.765 53.833 52.037 0.051 0.000 0.620 77 A CB -0.669 18.360 19.000 0.047 0.000 0.822 77 A HN 0.410 nan 8.150 nan 0.000 0.443 78 A N -0.201 122.636 122.820 0.028 0.000 1.883 78 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 78 A C 2.200 179.795 177.584 0.017 0.000 1.186 78 A CA 1.626 53.675 52.037 0.021 0.000 0.624 78 A CB -0.728 18.284 19.000 0.021 0.000 0.822 78 A HN 0.483 nan 8.150 nan 0.000 0.444 79 L N -1.310 119.925 121.223 0.021 0.000 2.012 79 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 79 L C 2.914 179.792 176.870 0.013 0.000 1.073 79 L CA 1.785 56.635 54.840 0.018 0.000 0.748 79 L CB -0.502 41.571 42.059 0.022 0.000 0.891 79 L HN 0.430 nan 8.230 nan 0.000 0.431 80 M N -1.292 118.317 119.600 0.015 0.000 2.159 80 M HA -0.249 4.231 4.480 -0.000 0.000 0.263 80 M C 2.276 178.564 176.300 -0.020 0.000 1.063 80 M CA 1.851 57.148 55.300 -0.005 0.000 1.110 80 M CB -0.241 32.351 32.600 -0.014 0.000 1.374 80 M HN 0.267 nan 8.290 nan 0.000 0.411 81 M N -0.948 118.646 119.600 -0.011 0.000 2.492 81 M HA 0.061 4.540 4.480 -0.000 0.000 0.262 81 M C 1.131 177.428 176.300 -0.005 0.000 1.090 81 M CA 0.922 56.214 55.300 -0.012 0.000 1.110 81 M CB -0.006 32.592 32.600 -0.004 0.000 1.407 81 M HN 0.559 nan 8.290 nan 0.000 0.470 82 G N 2.545 111.345 108.800 0.000 0.000 2.149 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 82 G C 0.010 174.915 174.900 0.008 0.000 1.018 82 G CA 0.392 45.494 45.100 0.003 0.000 0.728 82 G HN 0.609 nan 8.290 nan 0.000 0.508 83 I N -2.674 117.903 120.570 0.011 0.000 2.892 83 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 83 I C 0.024 176.149 176.117 0.014 0.000 1.078 83 I CA -1.521 59.788 61.300 0.014 0.000 1.032 83 I CB 1.720 39.731 38.000 0.018 0.000 1.229 83 I HN 0.096 nan 8.210 nan 0.000 0.435 84 N N 2.424 121.133 118.700 0.014 0.000 2.399 84 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 84 N C 0.601 176.120 175.510 0.015 0.000 1.272 84 N CA -0.572 52.487 53.050 0.014 0.000 0.928 84 N CB 0.704 39.198 38.487 0.012 0.000 1.158 84 N HN 0.795 nan 8.380 nan 0.000 0.463 85 R N -0.057 120.452 120.500 0.015 0.000 2.127 85 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 85 R C 1.844 178.153 176.300 0.016 0.000 1.134 85 R CA 1.680 57.789 56.100 0.016 0.000 0.975 85 R CB -0.872 29.436 30.300 0.014 0.000 0.865 85 R HN 0.833 nan 8.270 nan 0.000 0.447 86 G N -0.826 107.982 108.800 0.013 0.000 2.418 86 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 86 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 86 G C 1.290 176.198 174.900 0.013 0.000 1.158 86 G CA 1.191 46.298 45.100 0.011 0.000 0.771 86 G HN 0.329 nan 8.290 nan 0.000 0.545 87 T N 1.024 115.588 114.554 0.016 0.000 2.788 87 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 87 T C 2.253 176.970 174.700 0.027 0.000 1.044 87 T CA 1.137 63.249 62.100 0.020 0.000 1.139 87 T CB -0.189 68.692 68.868 0.022 0.000 0.867 87 T HN 0.142 nan 8.240 nan 0.000 0.454 88 L N 1.194 122.434 121.223 0.028 0.000 2.017 88 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 88 L C 2.469 179.361 176.870 0.036 0.000 1.073 88 L CA 1.747 56.607 54.840 0.035 0.000 0.745 88 L CB -0.339 41.738 42.059 0.030 0.000 0.894 88 L HN 0.045 nan 8.230 nan 0.000 0.432 89 R N -0.549 119.967 120.500 0.026 0.000 2.096 89 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 89 R C 2.261 178.571 176.300 0.017 0.000 1.127 89 R CA 1.606 57.719 56.100 0.022 0.000 0.968 89 R CB -0.254 30.055 30.300 0.015 0.000 0.861 89 R HN 0.389 nan 8.270 nan 0.000 0.440 90 K N 0.578 120.985 120.400 0.012 0.000 2.057 90 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 90 K C 1.985 178.580 176.600 -0.008 0.000 1.050 90 K CA 1.245 57.530 56.287 -0.003 0.000 0.935 90 K CB 0.006 32.503 32.500 -0.005 0.000 0.715 90 K HN 0.091 nan 8.250 nan 0.000 0.439 91 K N 0.900 121.317 120.400 0.029 0.000 2.026 91 K HA -0.105 4.214 4.320 -0.000 0.000 0.208 91 K C 2.141 178.820 176.600 0.131 0.000 1.048 91 K CA 1.182 57.517 56.287 0.079 0.000 0.929 91 K CB -0.183 32.400 32.500 0.138 0.000 0.713 91 K HN 0.067 nan 8.250 nan 0.000 0.439 92 L N 1.077 122.363 121.223 0.105 0.000 2.042 92 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 92 L C 2.612 179.524 176.870 0.071 0.000 1.076 92 L CA 1.366 56.272 54.840 0.110 0.000 0.749 92 L CB -0.341 41.758 42.059 0.066 0.000 0.893 92 L HN 0.169 nan 8.230 nan 0.000 0.432 93 K N 0.598 121.009 120.400 0.019 0.000 2.057 93 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 93 K C 2.242 178.803 176.600 -0.066 0.000 1.050 93 K CA 1.363 57.643 56.287 -0.012 0.000 0.935 93 K CB -0.008 32.480 32.500 -0.020 0.000 0.715 93 K HN 0.073 nan 8.250 nan 0.000 0.439 94 K N -0.217 120.093 120.400 -0.150 0.000 2.089 94 K HA -0.206 4.113 4.320 -0.000 0.000 0.210 94 K C 0.982 177.323 176.600 -0.431 0.000 1.048 94 K CA 1.744 57.827 56.287 -0.340 0.000 0.926 94 K CB -0.128 32.050 32.500 -0.536 0.000 0.714 94 K HN 0.218 nan 8.250 nan 0.000 0.448 95 Y N -0.068 120.228 120.300 -0.006 0.000 2.470 95 Y HA 0.251 4.801 4.550 0.001 0.000 0.284 95 Y C 1.046 176.942 175.900 -0.006 0.000 1.188 95 Y CA 0.169 58.264 58.100 -0.009 0.000 1.269 95 Y CB 0.484 38.936 38.460 -0.013 0.000 1.094 95 Y HN 0.312 nan 8.280 nan 0.000 0.518 96 G N 0.691 109.529 108.800 0.064 0.000 2.273 96 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.280 96 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.280 96 G C 0.698 175.635 174.900 0.061 0.000 1.047 96 G CA 0.796 45.925 45.100 0.048 0.000 0.869 96 G HN 0.484 nan 8.290 nan 0.000 0.502 97 M N 0.059 119.704 119.600 0.075 0.000 2.414 97 M HA 0.113 4.593 4.480 -0.000 0.000 0.251 97 M C 1.675 178.000 176.300 0.042 0.000 1.116 97 M CA 0.042 55.379 55.300 0.062 0.000 1.056 97 M CB -0.047 32.601 32.600 0.079 0.000 1.388 97 M HN 0.539 nan 8.290 nan 0.000 0.487 98 N N 0.000 118.722 118.700 0.036 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.065 53.050 0.024 0.000 0.885 98 N CB 0.000 38.497 38.487 0.017 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667