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 3fis_1_A DATA FIRST_RESID 26 DATA SEQUENCE PLRDSVKQAL KNYFAQLNGQ DVNDLYELVL AEVEQPLLDM VMQYTRGNQT DATA SEQUENCE RAALMMGINR GTLRKKLKKY GMN 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.293 177.300 -0.012 0.000 0.000 26 P CA 0.000 63.094 63.100 -0.009 0.000 0.000 26 P CB 0.000 31.695 31.700 -0.008 0.000 0.000 27 L N 1.260 122.474 121.223 -0.016 0.000 2.197 27 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 27 L C 2.610 179.470 176.870 -0.017 0.000 1.095 27 L CA 2.544 57.372 54.840 -0.020 0.000 0.764 27 L CB -0.495 41.549 42.059 -0.025 0.000 0.897 27 L HN 0.447 nan 8.230 nan 0.000 0.436 28 R N -1.652 118.842 120.500 -0.011 0.000 2.148 28 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 28 R C 1.339 177.636 176.300 -0.004 0.000 1.103 28 R CA 1.451 57.547 56.100 -0.006 0.000 0.983 28 R CB -0.852 29.449 30.300 0.000 0.000 0.874 28 R HN 0.335 nan 8.270 nan 0.000 0.451 29 D N 0.993 121.391 120.400 -0.004 0.000 2.162 29 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 29 D C 1.854 178.150 176.300 -0.007 0.000 0.967 29 D CA 1.067 55.066 54.000 -0.002 0.000 0.840 29 D CB -0.158 40.641 40.800 -0.001 0.000 0.972 29 D HN 0.067 nan 8.370 nan 0.000 0.482 30 S N -0.357 115.335 115.700 -0.014 0.000 2.383 30 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 30 S C 2.086 176.669 174.600 -0.029 0.000 1.030 30 S CA 0.568 58.756 58.200 -0.021 0.000 1.002 30 S CB -0.086 63.099 63.200 -0.025 0.000 0.829 30 S HN 0.059 nan 8.310 nan 0.000 0.467 31 V N 1.051 120.947 119.914 -0.031 0.000 2.427 31 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 31 V C 2.265 178.338 176.094 -0.034 0.000 1.051 31 V CA 1.569 63.843 62.300 -0.043 0.000 1.048 31 V CB -0.525 31.276 31.823 -0.037 0.000 0.666 31 V HN 0.345 nan 8.190 nan 0.000 0.456 32 K N -0.367 120.027 120.400 -0.011 0.000 2.032 32 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 32 K C 2.422 179.024 176.600 0.002 0.000 1.048 32 K CA 1.510 57.801 56.287 0.006 0.000 0.927 32 K CB -0.186 32.326 32.500 0.019 0.000 0.712 32 K HN 0.332 nan 8.250 nan 0.000 0.441 33 Q N -0.437 119.360 119.800 -0.004 0.000 2.119 33 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 33 Q C 2.120 178.111 176.000 -0.015 0.000 0.972 33 Q CA 1.549 57.351 55.803 -0.001 0.000 0.847 33 Q CB -0.301 28.436 28.738 -0.002 0.000 0.903 33 Q HN 0.360 nan 8.270 nan 0.000 0.433 34 A N 0.696 123.493 122.820 -0.039 0.000 1.902 34 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 34 A C 2.203 179.732 177.584 -0.091 0.000 1.181 34 A CA 1.183 53.183 52.037 -0.061 0.000 0.623 34 A CB -0.656 18.291 19.000 -0.089 0.000 0.818 34 A HN 0.337 nan 8.150 nan 0.000 0.443 35 L N -0.965 120.176 121.223 -0.135 0.000 2.156 35 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 35 L C 2.496 179.233 176.870 -0.220 0.000 1.095 35 L CA 1.187 55.852 54.840 -0.291 0.000 0.770 35 L CB -0.444 41.457 42.059 -0.262 0.000 0.914 35 L HN 0.325 nan 8.230 nan 0.000 0.439 36 K N 0.420 120.813 120.400 -0.012 0.000 2.009 36 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 36 K C 1.894 178.539 176.600 0.075 0.000 1.049 36 K CA 1.848 58.189 56.287 0.090 0.000 0.929 36 K CB -0.296 32.247 32.500 0.072 0.000 0.714 36 K HN 0.247 nan 8.250 nan 0.000 0.440 37 N N 0.142 118.864 118.700 0.037 0.000 2.166 37 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 37 N C 1.560 177.101 175.510 0.051 0.000 1.019 37 N CA 1.058 54.132 53.050 0.040 0.000 0.856 37 N CB -0.327 38.177 38.487 0.029 0.000 0.993 37 N HN 0.262 nan 8.380 nan 0.000 0.426 38 Y N 0.146 120.376 120.300 -0.117 0.000 2.153 38 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 38 Y C 1.628 177.498 175.900 -0.050 0.000 1.127 38 Y CA 1.259 59.277 58.100 -0.137 0.000 1.131 38 Y CB -0.476 37.820 38.460 -0.273 0.000 0.995 38 Y HN -0.111 nan 8.280 nan 0.000 0.505 39 F N 0.521 120.483 119.950 0.021 0.000 2.250 39 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 39 F C 2.560 178.299 175.800 -0.102 0.000 1.077 39 F CA 0.859 58.812 58.000 -0.078 0.000 1.348 39 F CB -1.419 37.598 39.000 0.029 0.000 1.040 39 F HN 0.198 nan 8.300 nan 0.000 0.509 40 A N -0.749 122.135 122.820 0.106 0.000 2.067 40 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 40 A C 1.908 179.483 177.584 -0.014 0.000 1.158 40 A CA 0.999 53.061 52.037 0.042 0.000 0.661 40 A CB -0.411 18.612 19.000 0.038 0.000 0.801 40 A HN 0.251 nan 8.150 nan 0.000 0.452 41 Q N -0.963 118.793 119.800 -0.072 0.000 2.365 41 Q HA 0.183 4.523 4.340 -0.000 0.000 0.203 41 Q C 1.102 177.020 176.000 -0.136 0.000 0.929 41 Q CA 0.156 55.894 55.803 -0.108 0.000 0.948 41 Q CB 0.072 28.723 28.738 -0.144 0.000 1.043 41 Q HN 0.509 nan 8.270 nan 0.000 0.505 42 L N 0.062 121.215 121.223 -0.116 0.000 2.121 42 L HA 0.008 4.348 4.340 -0.000 0.000 0.200 42 L C 0.751 177.589 176.870 -0.053 0.000 1.077 42 L CA 1.237 56.016 54.840 -0.103 0.000 0.766 42 L CB -0.706 41.310 42.059 -0.071 0.000 0.931 42 L HN 0.173 nan 8.230 nan 0.000 0.452 43 N N -1.221 117.458 118.700 -0.035 0.000 1.629 43 N HA -0.259 4.481 4.740 -0.000 0.000 0.153 43 N C 0.928 176.426 175.510 -0.021 0.000 0.652 43 N CA 1.933 54.969 53.050 -0.024 0.000 1.156 43 N CB -1.699 36.776 38.487 -0.021 0.000 1.324 43 N HN 0.386 nan 8.380 nan 0.000 0.449 44 G N -0.387 108.404 108.800 -0.016 0.000 3.518 44 G HA2 0.215 4.175 3.960 -0.000 0.000 0.273 44 G HA3 0.215 4.175 3.960 -0.000 0.000 0.273 44 G C -0.281 174.615 174.900 -0.006 0.000 1.199 44 G CA -0.013 45.081 45.100 -0.010 0.000 0.899 44 G HN 0.323 nan 8.290 nan 0.000 0.533 45 Q N 1.256 121.050 119.800 -0.011 0.000 2.295 45 Q HA 0.234 4.574 4.340 -0.000 0.000 0.259 45 Q C -0.900 175.110 176.000 0.016 0.000 0.976 45 Q CA -0.189 55.612 55.803 -0.003 0.000 0.923 45 Q CB 0.892 29.615 28.738 -0.026 0.000 1.185 45 Q HN 0.089 nan 8.270 nan 0.000 0.410 46 D N 3.017 123.434 120.400 0.029 0.000 2.317 46 D HA 0.232 4.872 4.640 -0.000 0.000 0.234 46 D C -0.976 175.366 176.300 0.070 0.000 1.112 46 D CA -0.211 53.815 54.000 0.042 0.000 0.840 46 D CB 1.057 41.876 40.800 0.032 0.000 1.078 46 D HN 0.261 nan 8.370 nan 0.000 0.486 47 V N 4.258 124.233 119.914 0.101 0.000 2.465 47 V HA 0.237 4.357 4.120 -0.000 0.000 0.279 47 V C 0.777 176.943 176.094 0.120 0.000 1.045 47 V CA -0.494 61.898 62.300 0.154 0.000 0.938 47 V CB 1.376 33.349 31.823 0.249 0.000 0.986 47 V HN 0.593 nan 8.190 nan 0.000 0.467 48 N N 1.342 120.107 118.700 0.108 0.000 2.081 48 N HA 0.076 4.816 4.740 -0.000 0.000 0.230 48 N C -0.095 175.468 175.510 0.087 0.000 1.351 48 N CA -0.059 53.042 53.050 0.085 0.000 0.840 48 N CB 0.412 38.936 38.487 0.062 0.000 1.189 48 N HN 0.646 nan 8.380 nan 0.000 0.503 49 D N -0.544 119.915 120.400 0.098 0.000 2.712 49 D HA 0.085 4.725 4.640 -0.000 0.000 0.300 49 D C 0.773 177.123 176.300 0.083 0.000 1.521 49 D CA -0.468 53.584 54.000 0.087 0.000 0.790 49 D CB -0.484 40.355 40.800 0.064 0.000 1.155 49 D HN 0.114 nan 8.370 nan 0.000 0.456 50 L N -0.011 121.277 121.223 0.108 0.000 2.201 50 L HA 0.025 4.365 4.340 -0.000 0.000 0.212 50 L C 1.920 178.830 176.870 0.066 0.000 1.105 50 L CA 1.230 56.107 54.840 0.063 0.000 0.775 50 L CB -0.549 41.585 42.059 0.124 0.000 0.913 50 L HN 0.153 nan 8.230 nan 0.000 0.440 51 Y N 0.462 120.768 120.300 0.011 0.000 2.145 51 Y HA -0.269 4.281 4.550 -0.001 0.000 0.286 51 Y C 2.568 178.467 175.900 -0.002 0.000 1.145 51 Y CA 2.164 60.267 58.100 0.004 0.000 1.148 51 Y CB -0.195 38.275 38.460 0.016 0.000 0.981 51 Y HN 0.380 nan 8.280 nan 0.000 0.507 52 E N 0.092 120.252 120.200 -0.066 0.000 2.106 52 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 52 E C 2.061 178.602 176.600 -0.098 0.000 0.984 52 E CA 1.210 57.550 56.400 -0.099 0.000 0.806 52 E CB -0.658 29.059 29.700 0.027 0.000 0.750 52 E HN 0.466 nan 8.360 nan 0.000 0.458 53 L N -0.365 120.811 121.223 -0.079 0.000 1.994 53 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 53 L C 2.245 179.024 176.870 -0.153 0.000 1.071 53 L CA 1.565 56.346 54.840 -0.098 0.000 0.745 53 L CB -0.706 41.284 42.059 -0.115 0.000 0.892 53 L HN 0.108 nan 8.230 nan 0.000 0.431 54 V N -0.760 119.037 119.914 -0.195 0.000 2.307 54 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 54 V C 2.544 178.515 176.094 -0.205 0.000 1.045 54 V CA 1.606 63.782 62.300 -0.207 0.000 1.024 54 V CB -0.578 31.129 31.823 -0.195 0.000 0.651 54 V HN 0.396 nan 8.190 nan 0.000 0.449 55 L N 0.459 121.517 121.223 -0.276 0.000 2.081 55 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 55 L C 2.469 179.261 176.870 -0.130 0.000 1.080 55 L CA 2.318 57.009 54.840 -0.248 0.000 0.754 55 L CB -0.917 40.942 42.059 -0.334 0.000 0.893 55 L HN 0.313 nan 8.230 nan 0.000 0.433 56 A N -1.482 121.288 122.820 -0.082 0.000 1.968 56 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 56 A C 2.074 179.552 177.584 -0.178 0.000 1.169 56 A CA 1.146 53.158 52.037 -0.041 0.000 0.638 56 A CB -0.320 18.714 19.000 0.056 0.000 0.812 56 A HN 0.393 nan 8.150 nan 0.000 0.446 57 E N -0.268 119.842 120.200 -0.150 0.000 2.347 57 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 57 E C 1.801 178.304 176.600 -0.161 0.000 1.008 57 E CA 0.887 57.196 56.400 -0.151 0.000 0.852 57 E CB -0.082 29.538 29.700 -0.134 0.000 0.783 57 E HN 0.437 nan 8.360 nan 0.000 0.505 58 V N 0.460 120.274 119.914 -0.167 0.000 2.922 58 V HA -0.022 4.098 4.120 -0.000 0.000 0.242 58 V C 1.778 177.773 176.094 -0.165 0.000 1.094 58 V CA 0.751 62.964 62.300 -0.145 0.000 1.106 58 V CB 0.005 31.753 31.823 -0.125 0.000 0.799 58 V HN 0.127 nan 8.190 nan 0.000 0.474 59 E N -0.111 119.962 120.200 -0.211 0.000 2.318 59 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 59 E C 2.114 178.497 176.600 -0.361 0.000 0.998 59 E CA 0.385 56.663 56.400 -0.204 0.000 0.859 59 E CB 0.063 29.713 29.700 -0.082 0.000 0.812 59 E HN 0.630 nan 8.360 nan 0.000 0.492 60 Q N 0.915 120.377 119.800 -0.562 0.000 2.020 60 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 60 Q C -0.518 175.343 176.000 -0.231 0.000 0.982 60 Q CA 1.529 57.047 55.803 -0.474 0.000 0.838 60 Q CB -0.940 27.526 28.738 -0.454 0.000 0.899 60 Q HN 0.291 nan 8.270 nan 0.000 0.423 61 P HA -0.186 nan 4.420 nan 0.000 0.216 61 P C 1.567 178.814 177.300 -0.088 0.000 1.153 61 P CA 1.049 64.084 63.100 -0.109 0.000 0.848 61 P CB -0.042 31.600 31.700 -0.096 0.000 0.787 62 L N -0.352 120.814 121.223 -0.094 0.000 1.970 62 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 62 L C 2.432 179.271 176.870 -0.052 0.000 1.071 62 L CA 1.921 56.719 54.840 -0.070 0.000 0.751 62 L CB -1.697 40.320 42.059 -0.069 0.000 0.889 62 L HN -0.194 nan 8.230 nan 0.000 0.432 63 L N 0.134 121.324 121.223 -0.055 0.000 2.042 63 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 63 L C 2.458 179.321 176.870 -0.013 0.000 1.076 63 L CA 2.061 56.888 54.840 -0.022 0.000 0.749 63 L CB -1.468 40.584 42.059 -0.012 0.000 0.893 63 L HN 0.547 nan 8.230 nan 0.000 0.432 64 D N -1.106 119.275 120.400 -0.032 0.000 2.097 64 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 64 D C 2.138 178.439 176.300 0.002 0.000 0.989 64 D CA 1.234 55.223 54.000 -0.018 0.000 0.827 64 D CB 0.258 41.036 40.800 -0.037 0.000 0.966 64 D HN 0.164 nan 8.370 nan 0.000 0.456 65 M N -0.015 119.581 119.600 -0.007 0.000 2.254 65 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 65 M C 2.000 178.325 176.300 0.041 0.000 1.066 65 M CA 0.711 56.018 55.300 0.011 0.000 1.123 65 M CB -0.031 32.559 32.600 -0.016 0.000 1.388 65 M HN -0.092 nan 8.290 nan 0.000 0.425 66 V N -0.762 119.167 119.914 0.026 0.000 2.488 66 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 66 V C 2.344 178.501 176.094 0.104 0.000 1.046 66 V CA 1.046 63.379 62.300 0.055 0.000 1.053 66 V CB -0.710 31.123 31.823 0.017 0.000 0.679 66 V HN 0.381 nan 8.190 nan 0.000 0.458 67 M N -0.056 119.582 119.600 0.064 0.000 2.159 67 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 67 M C 2.251 178.586 176.300 0.059 0.000 1.063 67 M CA 1.672 57.005 55.300 0.055 0.000 1.110 67 M CB -1.187 31.433 32.600 0.033 0.000 1.374 67 M HN 0.482 nan 8.290 nan 0.000 0.411 68 Q N -0.628 119.210 119.800 0.063 0.000 2.084 68 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 68 Q C 2.143 178.181 176.000 0.064 0.000 0.978 68 Q CA 1.588 57.423 55.803 0.052 0.000 0.844 68 Q CB -0.276 28.491 28.738 0.050 0.000 0.898 68 Q HN 0.514 nan 8.270 nan 0.000 0.426 69 Y N 0.380 120.675 120.300 -0.008 0.000 2.181 69 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 69 Y C 1.873 177.770 175.900 -0.005 0.000 1.146 69 Y CA 1.885 59.981 58.100 -0.007 0.000 1.164 69 Y CB -0.057 38.398 38.460 -0.008 0.000 0.982 69 Y HN 0.028 nan 8.280 nan 0.000 0.515 70 T N 0.913 115.524 114.554 0.095 0.000 3.163 70 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 70 T C 0.204 174.898 174.700 -0.011 0.000 1.056 70 T CA -0.136 61.989 62.100 0.042 0.000 0.947 70 T CB -0.240 68.710 68.868 0.137 0.000 1.016 70 T HN 0.276 nan 8.240 nan 0.000 0.554 71 R N 0.441 120.925 120.500 -0.028 0.000 3.387 71 R HA -0.235 4.105 4.340 -0.000 0.000 0.254 71 R C 1.139 177.436 176.300 -0.005 0.000 1.006 71 R CA 0.425 56.511 56.100 -0.023 0.000 0.677 71 R CB -2.011 28.263 30.300 -0.044 0.000 1.063 71 R HN 0.578 nan 8.270 nan 0.000 0.453 72 G N -0.402 108.404 108.800 0.010 0.000 2.162 72 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 72 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 72 G C -0.019 174.890 174.900 0.015 0.000 0.976 72 G CA 0.190 45.298 45.100 0.014 0.000 0.655 72 G HN 0.532 nan 8.290 nan 0.000 0.533 73 N N 0.769 119.478 118.700 0.015 0.000 2.406 73 N HA 0.156 4.896 4.740 -0.000 0.000 0.265 73 N C 1.559 177.083 175.510 0.024 0.000 1.203 73 N CA 0.278 53.338 53.050 0.016 0.000 0.945 73 N CB 0.314 38.809 38.487 0.014 0.000 1.165 73 N HN 0.599 nan 8.380 nan 0.000 0.485 74 Q N 1.549 121.362 119.800 0.021 0.000 2.230 74 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 74 Q C 1.297 177.311 176.000 0.023 0.000 0.963 74 Q CA 1.188 57.005 55.803 0.023 0.000 0.866 74 Q CB 0.225 28.975 28.738 0.019 0.000 0.931 74 Q HN 0.607 nan 8.270 nan 0.000 0.452 75 T N 0.711 115.277 114.554 0.020 0.000 2.708 75 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 75 T C 1.775 176.490 174.700 0.025 0.000 1.037 75 T CA 0.816 62.928 62.100 0.019 0.000 1.146 75 T CB -0.020 68.857 68.868 0.015 0.000 0.865 75 T HN 0.166 nan 8.240 nan 0.000 0.435 76 R N 0.956 121.475 120.500 0.031 0.000 2.075 76 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 76 R C 2.745 179.076 176.300 0.051 0.000 1.126 76 R CA 1.302 57.428 56.100 0.043 0.000 0.963 76 R CB -0.866 29.467 30.300 0.053 0.000 0.858 76 R HN 0.414 nan 8.270 nan 0.000 0.435 77 A N 1.157 124.009 122.820 0.052 0.000 1.902 77 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 77 A C 2.390 179.992 177.584 0.031 0.000 1.181 77 A CA 1.803 53.870 52.037 0.049 0.000 0.623 77 A CB -0.554 18.474 19.000 0.047 0.000 0.818 77 A HN 0.358 nan 8.150 nan 0.000 0.443 78 A N -0.640 122.196 122.820 0.027 0.000 1.902 78 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 78 A C 2.022 179.617 177.584 0.017 0.000 1.181 78 A CA 1.700 53.749 52.037 0.021 0.000 0.623 78 A CB -0.507 18.504 19.000 0.019 0.000 0.818 78 A HN 0.382 nan 8.150 nan 0.000 0.443 79 L N -1.051 120.184 121.223 0.020 0.000 2.017 79 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 79 L C 2.612 179.490 176.870 0.014 0.000 1.073 79 L CA 2.245 57.095 54.840 0.017 0.000 0.745 79 L CB -1.119 40.952 42.059 0.020 0.000 0.894 79 L HN 0.536 nan 8.230 nan 0.000 0.432 80 M N -1.689 117.922 119.600 0.018 0.000 2.144 80 M HA -0.281 4.199 4.480 -0.000 0.000 0.260 80 M C 1.996 178.289 176.300 -0.011 0.000 1.067 80 M CA 1.824 57.127 55.300 0.005 0.000 1.095 80 M CB 0.022 32.632 32.600 0.015 0.000 1.365 80 M HN 0.201 nan 8.290 nan 0.000 0.406 81 M N -1.543 118.054 119.600 -0.004 0.000 2.509 81 M HA 0.171 4.651 4.480 -0.000 0.000 0.250 81 M C 1.060 177.360 176.300 -0.001 0.000 1.132 81 M CA 0.686 55.982 55.300 -0.007 0.000 1.080 81 M CB 0.409 33.009 32.600 -0.001 0.000 1.408 81 M HN 0.526 nan 8.290 nan 0.000 0.484 82 G N 2.371 111.173 108.800 0.003 0.000 2.198 82 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 82 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 82 G C -0.355 174.550 174.900 0.009 0.000 1.042 82 G CA -0.091 45.012 45.100 0.005 0.000 0.791 82 G HN 0.388 nan 8.290 nan 0.000 0.502 83 I N 0.420 120.996 120.570 0.011 0.000 2.530 83 I HA 0.429 4.599 4.170 -0.000 0.000 0.297 83 I C 0.297 176.422 176.117 0.014 0.000 1.011 83 I CA -1.643 59.666 61.300 0.014 0.000 1.107 83 I CB 1.221 39.231 38.000 0.017 0.000 1.285 83 I HN 0.125 nan 8.210 nan 0.000 0.436 84 N N 4.941 123.649 118.700 0.013 0.000 2.441 84 N HA 0.071 4.811 4.740 -0.000 0.000 0.251 84 N C 0.991 176.509 175.510 0.013 0.000 1.242 84 N CA 0.072 53.129 53.050 0.012 0.000 0.898 84 N CB 0.750 39.243 38.487 0.010 0.000 1.100 84 N HN 0.520 nan 8.380 nan 0.000 0.443 85 R N 1.523 122.030 120.500 0.013 0.000 2.159 85 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 85 R C 1.879 178.186 176.300 0.013 0.000 1.131 85 R CA 1.621 57.729 56.100 0.014 0.000 0.982 85 R CB -0.403 29.905 30.300 0.013 0.000 0.868 85 R HN 0.741 nan 8.270 nan 0.000 0.453 86 G N -0.837 107.969 108.800 0.010 0.000 2.404 86 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 86 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 86 G C 1.271 176.177 174.900 0.009 0.000 1.174 86 G CA 1.213 46.318 45.100 0.008 0.000 0.780 86 G HN 0.338 nan 8.290 nan 0.000 0.537 87 T N 1.427 115.988 114.554 0.011 0.000 2.708 87 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 87 T C 2.248 176.960 174.700 0.019 0.000 1.037 87 T CA 0.881 62.989 62.100 0.014 0.000 1.146 87 T CB -0.306 68.571 68.868 0.016 0.000 0.865 87 T HN 0.113 nan 8.240 nan 0.000 0.435 88 L N 0.923 122.159 121.223 0.023 0.000 1.997 88 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 88 L C 2.720 179.608 176.870 0.030 0.000 1.074 88 L CA 1.931 56.789 54.840 0.030 0.000 0.763 88 L CB -0.292 41.783 42.059 0.027 0.000 0.890 88 L HN 0.266 nan 8.230 nan 0.000 0.434 89 R N -0.615 119.897 120.500 0.021 0.000 2.115 89 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 89 R C 2.320 178.625 176.300 0.009 0.000 1.111 89 R CA 0.971 57.081 56.100 0.017 0.000 0.976 89 R CB -0.168 30.139 30.300 0.012 0.000 0.870 89 R HN 0.351 nan 8.270 nan 0.000 0.445 90 K N 0.970 121.371 120.400 0.001 0.000 2.057 90 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 90 K C 1.861 178.443 176.600 -0.030 0.000 1.050 90 K CA 1.247 57.523 56.287 -0.017 0.000 0.935 90 K CB 0.065 32.555 32.500 -0.018 0.000 0.715 90 K HN 0.142 nan 8.250 nan 0.000 0.439 91 K N 0.420 120.820 120.400 -0.001 0.000 2.148 91 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 91 K C 2.017 178.669 176.600 0.087 0.000 1.050 91 K CA 0.633 56.934 56.287 0.023 0.000 0.942 91 K CB -0.046 32.517 32.500 0.105 0.000 0.724 91 K HN -0.027 nan 8.250 nan 0.000 0.446 92 L N 1.803 123.074 121.223 0.081 0.000 2.017 92 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 92 L C 2.347 179.256 176.870 0.065 0.000 1.073 92 L CA 1.803 56.701 54.840 0.096 0.000 0.745 92 L CB -0.673 41.421 42.059 0.058 0.000 0.894 92 L HN 0.030 nan 8.230 nan 0.000 0.432 93 K N 0.218 120.625 120.400 0.012 0.000 2.002 93 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 93 K C 2.188 178.752 176.600 -0.060 0.000 1.048 93 K CA 1.800 58.079 56.287 -0.013 0.000 0.930 93 K CB -0.375 32.114 32.500 -0.019 0.000 0.714 93 K HN 0.154 nan 8.250 nan 0.000 0.438 94 K N -0.817 119.494 120.400 -0.148 0.000 2.077 94 K HA -0.238 4.082 4.320 -0.000 0.000 0.213 94 K C 1.474 177.851 176.600 -0.371 0.000 1.051 94 K CA 1.976 58.075 56.287 -0.313 0.000 0.929 94 K CB -0.303 31.872 32.500 -0.541 0.000 0.715 94 K HN 0.277 nan 8.250 nan 0.000 0.451 95 Y N -0.569 119.724 120.300 -0.011 0.000 2.511 95 Y HA 0.182 4.732 4.550 0.001 0.000 0.279 95 Y C 1.514 177.408 175.900 -0.010 0.000 1.157 95 Y CA 0.592 58.684 58.100 -0.014 0.000 1.300 95 Y CB 0.464 38.913 38.460 -0.017 0.000 1.052 95 Y HN 0.428 nan 8.280 nan 0.000 0.529 96 G N 0.121 108.977 108.800 0.093 0.000 2.143 96 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 96 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 96 G C 0.148 175.087 174.900 0.065 0.000 0.991 96 G CA 0.299 45.437 45.100 0.063 0.000 0.689 96 G HN 0.270 nan 8.290 nan 0.000 0.522 97 M N -0.248 119.403 119.600 0.085 0.000 2.471 97 M HA 0.590 5.070 4.480 -0.000 0.000 0.309 97 M C 0.445 176.774 176.300 0.047 0.000 1.186 97 M CA -0.681 54.656 55.300 0.061 0.000 1.008 97 M CB 1.275 33.917 32.600 0.069 0.000 1.551 97 M HN 0.130 nan 8.290 nan 0.000 0.477 98 N N 0.000 118.720 118.700 0.033 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.066 53.050 0.027 0.000 0.885 98 N CB 0.000 38.499 38.487 0.020 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667