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 1fip_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRDSVKQAL KNYFAQLNGQ DVNDLYELVL AEVEQALLDM 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 0.000 177.290 177.300 -0.017 0.000 0.000 26 P CA 0.000 63.091 63.100 -0.014 0.000 0.000 26 P CB 0.000 31.694 31.700 -0.010 0.000 0.000 27 L N 2.593 123.803 121.223 -0.021 0.000 2.042 27 L HA -0.142 4.198 4.340 0.000 0.000 0.210 27 L C 2.289 179.144 176.870 -0.025 0.000 1.076 27 L CA 2.380 57.204 54.840 -0.026 0.000 0.749 27 L CB -0.426 41.614 42.059 -0.031 0.000 0.893 27 L HN 0.578 nan 8.230 nan 0.000 0.432 28 R N -1.404 119.086 120.500 -0.018 0.000 2.193 28 R HA -0.143 4.197 4.340 0.000 0.000 0.229 28 R C 1.466 177.758 176.300 -0.013 0.000 1.110 28 R CA 1.551 57.642 56.100 -0.014 0.000 0.988 28 R CB -0.888 29.408 30.300 -0.006 0.000 0.871 28 R HN 0.319 nan 8.270 nan 0.000 0.458 29 D N 0.930 121.323 120.400 -0.012 0.000 2.149 29 D HA -0.050 4.590 4.640 0.000 0.000 0.201 29 D C 1.768 178.057 176.300 -0.018 0.000 0.972 29 D CA 1.530 55.523 54.000 -0.011 0.000 0.835 29 D CB -0.038 40.757 40.800 -0.008 0.000 0.966 29 D HN 0.278 nan 8.370 nan 0.000 0.476 30 S N 0.004 115.690 115.700 -0.024 0.000 2.402 30 S HA -0.069 4.401 4.470 0.000 0.000 0.229 30 S C 2.298 176.873 174.600 -0.042 0.000 1.021 30 S CA 0.333 58.514 58.200 -0.031 0.000 0.974 30 S CB -0.127 63.053 63.200 -0.033 0.000 0.800 30 S HN 0.086 nan 8.310 nan 0.000 0.484 31 V N 2.092 121.980 119.914 -0.043 0.000 2.358 31 V HA -0.151 3.969 4.120 0.000 0.000 0.246 31 V C 2.319 178.379 176.094 -0.056 0.000 1.047 31 V CA 1.586 63.852 62.300 -0.057 0.000 1.035 31 V CB -0.493 31.301 31.823 -0.048 0.000 0.658 31 V HN 0.424 nan 8.190 nan 0.000 0.452 32 K N -0.322 120.058 120.400 -0.032 0.000 2.057 32 K HA -0.225 4.095 4.320 0.000 0.000 0.206 32 K C 2.280 178.861 176.600 -0.032 0.000 1.050 32 K CA 1.486 57.760 56.287 -0.022 0.000 0.935 32 K CB -0.182 32.319 32.500 0.003 0.000 0.715 32 K HN 0.304 nan 8.250 nan 0.000 0.439 33 Q N 1.027 120.810 119.800 -0.028 0.000 2.084 33 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 33 Q C 1.822 177.797 176.000 -0.041 0.000 0.978 33 Q CA 1.862 57.651 55.803 -0.024 0.000 0.844 33 Q CB -0.264 28.463 28.738 -0.018 0.000 0.898 33 Q HN 0.296 nan 8.270 nan 0.000 0.426 34 A N -0.205 122.579 122.820 -0.059 0.000 1.933 34 A HA -0.121 4.200 4.320 0.000 0.000 0.218 34 A C 1.833 179.346 177.584 -0.118 0.000 1.175 34 A CA 1.329 53.321 52.037 -0.076 0.000 0.628 34 A CB -0.528 18.417 19.000 -0.092 0.000 0.814 34 A HN 0.420 nan 8.150 nan 0.000 0.444 35 L N -0.180 120.933 121.223 -0.183 0.000 2.131 35 L HA -0.040 4.300 4.340 0.000 0.000 0.206 35 L C 2.330 178.935 176.870 -0.442 0.000 1.087 35 L CA 1.798 56.402 54.840 -0.392 0.000 0.767 35 L CB -0.905 40.907 42.059 -0.411 0.000 0.917 35 L HN 0.439 nan 8.230 nan 0.000 0.441 36 K N 0.104 120.409 120.400 -0.159 0.000 2.057 36 K HA -0.165 4.155 4.320 0.000 0.000 0.207 36 K C 1.666 178.269 176.600 0.006 0.000 1.049 36 K CA 1.567 57.849 56.287 -0.008 0.000 0.931 36 K CB -0.023 32.491 32.500 0.024 0.000 0.714 36 K HN 0.501 nan 8.250 nan 0.000 0.440 37 N N -0.626 118.065 118.700 -0.014 0.000 2.171 37 N HA -0.178 4.562 4.740 0.000 0.000 0.184 37 N C 1.899 177.425 175.510 0.027 0.000 1.021 37 N CA 0.867 53.924 53.050 0.012 0.000 0.854 37 N CB -0.208 38.286 38.487 0.012 0.000 0.994 37 N HN 0.186 nan 8.380 nan 0.000 0.426 38 Y N 1.490 121.707 120.300 -0.139 0.000 2.145 38 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 38 Y C 1.784 177.681 175.900 -0.006 0.000 1.145 38 Y CA 1.514 59.540 58.100 -0.123 0.000 1.148 38 Y CB -0.437 37.881 38.460 -0.237 0.000 0.981 38 Y HN -0.074 nan 8.280 nan 0.000 0.507 39 F N 0.082 120.011 119.950 -0.035 0.000 2.216 39 F HA -0.089 4.438 4.527 0.000 0.000 0.300 39 F C 2.600 178.337 175.800 -0.105 0.000 1.085 39 F CA 0.732 58.669 58.000 -0.104 0.000 1.326 39 F CB -1.584 37.419 39.000 0.005 0.000 1.027 39 F HN 0.171 nan 8.300 nan 0.000 0.497 40 A N -0.641 122.240 122.820 0.101 0.000 2.019 40 A HA -0.192 4.128 4.320 0.000 0.000 0.219 40 A C 1.998 179.575 177.584 -0.012 0.000 1.164 40 A CA 1.246 53.307 52.037 0.041 0.000 0.644 40 A CB -0.564 18.457 19.000 0.034 0.000 0.805 40 A HN 0.293 nan 8.150 nan 0.000 0.449 41 Q N -1.066 118.694 119.800 -0.066 0.000 2.432 41 Q HA 0.158 4.498 4.340 0.000 0.000 0.205 41 Q C -0.064 175.863 176.000 -0.122 0.000 0.945 41 Q CA 0.319 56.064 55.803 -0.097 0.000 0.924 41 Q CB -0.135 28.528 28.738 -0.124 0.000 1.016 41 Q HN 0.413 nan 8.270 nan 0.000 0.503 42 L N 2.024 123.167 121.223 -0.134 0.000 2.437 42 L HA 0.082 4.422 4.340 0.000 0.000 0.243 42 L C -0.539 176.297 176.870 -0.057 0.000 1.346 42 L CA 0.214 54.988 54.840 -0.110 0.000 1.233 42 L CB -0.535 41.470 42.059 -0.090 0.000 1.436 42 L HN 0.053 nan 8.230 nan 0.000 0.416 43 N N 2.021 120.694 118.700 -0.046 0.000 2.868 43 N HA 0.302 5.042 4.740 0.000 0.000 0.252 43 N C 1.321 176.815 175.510 -0.026 0.000 1.130 43 N CA 0.654 53.686 53.050 -0.030 0.000 1.026 43 N CB 1.099 39.572 38.487 -0.023 0.000 1.335 43 N HN 0.633 nan 8.380 nan 0.000 0.516 44 G N 0.800 109.584 108.800 -0.027 0.000 2.253 44 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 44 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 44 G C 0.240 175.130 174.900 -0.017 0.000 0.998 44 G CA -0.049 45.039 45.100 -0.020 0.000 0.621 44 G HN 0.551 nan 8.290 nan 0.000 0.524 45 Q N 1.187 120.975 119.800 -0.020 0.000 2.340 45 Q HA 0.435 4.775 4.340 0.000 0.000 0.249 45 Q C -0.511 175.486 176.000 -0.005 0.000 0.957 45 Q CA 0.062 55.859 55.803 -0.011 0.000 0.882 45 Q CB 0.336 29.063 28.738 -0.017 0.000 1.235 45 Q HN 0.480 nan 8.270 nan 0.000 0.439 46 D N 0.846 121.254 120.400 0.013 0.000 2.332 46 D HA 0.468 5.108 4.640 0.000 0.000 0.252 46 D C -1.165 175.170 176.300 0.058 0.000 1.050 46 D CA -0.376 53.640 54.000 0.026 0.000 0.970 46 D CB 1.626 42.441 40.800 0.025 0.000 1.141 46 D HN 0.214 nan 8.370 nan 0.000 0.485 47 V N 1.836 121.802 119.914 0.087 0.000 2.735 47 V HA 0.394 4.514 4.120 0.000 0.000 0.310 47 V C -0.193 175.970 176.094 0.116 0.000 1.061 47 V CA -0.732 61.658 62.300 0.149 0.000 0.913 47 V CB 1.802 33.776 31.823 0.252 0.000 1.005 47 V HN 0.744 nan 8.190 nan 0.000 0.428 48 N N 1.540 120.305 118.700 0.108 0.000 2.217 48 N HA 0.098 4.838 4.740 0.000 0.000 0.239 48 N C -0.188 175.376 175.510 0.089 0.000 1.330 48 N CA -0.047 53.054 53.050 0.085 0.000 0.838 48 N CB 0.500 39.023 38.487 0.060 0.000 1.287 48 N HN 0.721 nan 8.380 nan 0.000 0.498 49 D N -0.709 119.754 120.400 0.105 0.000 2.740 49 D HA 0.061 4.701 4.640 0.000 0.000 0.305 49 D C 1.007 177.365 176.300 0.096 0.000 1.583 49 D CA -0.459 53.599 54.000 0.097 0.000 0.790 49 D CB -0.478 40.365 40.800 0.073 0.000 1.187 49 D HN -0.009 nan 8.370 nan 0.000 0.447 50 L N 0.351 121.647 121.223 0.120 0.000 2.081 50 L HA -0.113 4.227 4.340 0.000 0.000 0.212 50 L C 1.950 178.865 176.870 0.074 0.000 1.080 50 L CA 1.657 56.547 54.840 0.082 0.000 0.754 50 L CB -0.900 41.259 42.059 0.166 0.000 0.893 50 L HN 0.221 nan 8.230 nan 0.000 0.433 51 Y N 0.398 120.708 120.300 0.017 0.000 2.145 51 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 51 Y C 2.641 178.540 175.900 -0.002 0.000 1.145 51 Y CA 2.234 60.339 58.100 0.008 0.000 1.148 51 Y CB -0.215 38.256 38.460 0.019 0.000 0.981 51 Y HN 0.417 nan 8.280 nan 0.000 0.507 52 E N -0.121 120.087 120.200 0.014 0.000 2.077 52 E HA -0.204 4.146 4.350 0.000 0.000 0.193 52 E C 2.202 178.749 176.600 -0.088 0.000 0.989 52 E CA 1.453 57.830 56.400 -0.039 0.000 0.800 52 E CB -0.300 29.426 29.700 0.044 0.000 0.746 52 E HN 0.551 nan 8.360 nan 0.000 0.452 53 L N 0.125 121.298 121.223 -0.083 0.000 2.046 53 L HA -0.188 4.152 4.340 0.000 0.000 0.208 53 L C 2.480 179.249 176.870 -0.169 0.000 1.077 53 L CA 0.811 55.579 54.840 -0.121 0.000 0.747 53 L CB -0.353 41.599 42.059 -0.178 0.000 0.896 53 L HN 0.127 nan 8.230 nan 0.000 0.432 54 V N -0.480 119.310 119.914 -0.206 0.000 2.346 54 V HA -0.230 3.890 4.120 0.000 0.000 0.244 54 V C 2.397 178.353 176.094 -0.230 0.000 1.037 54 V CA 1.078 63.249 62.300 -0.215 0.000 1.029 54 V CB -0.202 31.503 31.823 -0.197 0.000 0.663 54 V HN 0.313 nan 8.190 nan 0.000 0.454 55 L N 0.211 121.243 121.223 -0.318 0.000 2.012 55 L HA -0.231 4.110 4.340 0.000 0.000 0.210 55 L C 2.702 179.472 176.870 -0.166 0.000 1.073 55 L CA 2.393 57.060 54.840 -0.288 0.000 0.748 55 L CB -0.954 40.859 42.059 -0.411 0.000 0.891 55 L HN 0.413 nan 8.230 nan 0.000 0.431 56 A N -0.381 122.375 122.820 -0.106 0.000 1.908 56 A HA -0.285 4.035 4.320 0.000 0.000 0.218 56 A C 2.116 179.564 177.584 -0.227 0.000 1.181 56 A CA 1.983 53.987 52.037 -0.055 0.000 0.627 56 A CB -0.509 18.526 19.000 0.059 0.000 0.818 56 A HN 0.468 nan 8.150 nan 0.000 0.445 57 E N -0.470 119.623 120.200 -0.179 0.000 2.106 57 E HA -0.094 4.256 4.350 0.000 0.000 0.192 57 E C 1.766 178.249 176.600 -0.195 0.000 0.984 57 E CA 1.461 57.753 56.400 -0.180 0.000 0.806 57 E CB -0.205 29.405 29.700 -0.150 0.000 0.750 57 E HN 0.255 nan 8.360 nan 0.000 0.458 58 V N 0.510 120.313 119.914 -0.186 0.000 2.446 58 V HA -0.110 4.010 4.120 0.000 0.000 0.244 58 V C 2.044 178.031 176.094 -0.177 0.000 1.039 58 V CA 1.704 63.908 62.300 -0.160 0.000 1.045 58 V CB -0.338 31.404 31.823 -0.135 0.000 0.681 58 V HN 0.264 nan 8.190 nan 0.000 0.459 59 E N -0.289 119.785 120.200 -0.209 0.000 2.153 59 E HA -0.272 4.078 4.350 0.000 0.000 0.194 59 E C 2.281 178.678 176.600 -0.339 0.000 0.988 59 E CA 1.245 57.523 56.400 -0.204 0.000 0.811 59 E CB -0.062 29.564 29.700 -0.122 0.000 0.746 59 E HN 0.647 nan 8.360 nan 0.000 0.466 60 Q N -0.107 119.365 119.800 -0.546 0.000 2.079 60 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 60 Q C 2.170 178.030 176.000 -0.233 0.000 0.974 60 Q CA 1.238 56.749 55.803 -0.485 0.000 0.840 60 Q CB -0.061 28.386 28.738 -0.485 0.000 0.898 60 Q HN 0.204 nan 8.270 nan 0.000 0.430 61 A N 0.592 123.301 122.820 -0.186 0.000 1.968 61 A HA -0.135 4.185 4.320 0.000 0.000 0.217 61 A C 1.987 179.518 177.584 -0.089 0.000 1.169 61 A CA 0.850 52.817 52.037 -0.117 0.000 0.638 61 A CB -0.435 18.502 19.000 -0.105 0.000 0.812 61 A HN 0.344 nan 8.150 nan 0.000 0.446 62 L N -0.930 120.237 121.223 -0.095 0.000 2.027 62 L HA -0.053 4.288 4.340 0.000 0.000 0.206 62 L C 2.076 178.919 176.870 -0.046 0.000 1.074 62 L CA 1.556 56.356 54.840 -0.067 0.000 0.745 62 L CB -0.484 41.535 42.059 -0.066 0.000 0.898 62 L HN 0.229 nan 8.230 nan 0.000 0.433 63 L N -0.080 121.115 121.223 -0.048 0.000 2.083 63 L HA -0.199 4.141 4.340 0.000 0.000 0.209 63 L C 2.235 179.102 176.870 -0.006 0.000 1.083 63 L CA 1.997 56.830 54.840 -0.011 0.000 0.752 63 L CB -1.238 40.825 42.059 0.006 0.000 0.899 63 L HN 0.489 nan 8.230 nan 0.000 0.433 64 D N -1.411 118.973 120.400 -0.026 0.000 2.084 64 D HA -0.215 4.425 4.640 0.000 0.000 0.194 64 D C 2.179 178.481 176.300 0.002 0.000 0.990 64 D CA 1.245 55.237 54.000 -0.012 0.000 0.826 64 D CB 0.138 40.920 40.800 -0.029 0.000 0.971 64 D HN 0.028 nan 8.370 nan 0.000 0.453 65 M N 0.140 119.736 119.600 -0.007 0.000 2.159 65 M HA -0.083 4.397 4.480 0.000 0.000 0.263 65 M C 2.302 178.626 176.300 0.040 0.000 1.063 65 M CA 0.665 55.971 55.300 0.009 0.000 1.110 65 M CB -0.781 31.808 32.600 -0.019 0.000 1.374 65 M HN 0.062 nan 8.290 nan 0.000 0.411 66 V N 0.039 119.969 119.914 0.027 0.000 2.358 66 V HA -0.244 3.876 4.120 0.000 0.000 0.246 66 V C 2.578 178.731 176.094 0.098 0.000 1.047 66 V CA 1.189 63.526 62.300 0.060 0.000 1.035 66 V CB -0.531 31.309 31.823 0.028 0.000 0.658 66 V HN 0.360 nan 8.190 nan 0.000 0.452 67 M N -0.585 119.052 119.600 0.062 0.000 2.175 67 M HA -0.161 4.319 4.480 0.000 0.000 0.264 67 M C 2.185 178.516 176.300 0.053 0.000 1.063 67 M CA 1.530 56.861 55.300 0.052 0.000 1.119 67 M CB -1.218 31.403 32.600 0.034 0.000 1.377 67 M HN 0.436 nan 8.290 nan 0.000 0.415 68 Q N -1.400 118.437 119.800 0.061 0.000 2.079 68 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 68 Q C 2.049 178.096 176.000 0.078 0.000 0.974 68 Q CA 1.504 57.340 55.803 0.054 0.000 0.840 68 Q CB -0.375 28.396 28.738 0.055 0.000 0.898 68 Q HN 0.511 nan 8.270 nan 0.000 0.430 69 Y N 1.491 121.787 120.300 -0.006 0.000 2.200 69 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 69 Y C 2.306 178.204 175.900 -0.004 0.000 1.137 69 Y CA 1.774 59.871 58.100 -0.006 0.000 1.163 69 Y CB -0.074 38.382 38.460 -0.006 0.000 0.988 69 Y HN 0.137 nan 8.280 nan 0.000 0.518 70 T N -2.057 112.538 114.554 0.069 0.000 3.219 70 T HA 0.126 4.476 4.350 0.000 0.000 0.249 70 T C 0.621 175.298 174.700 -0.038 0.000 1.099 70 T CA 0.151 62.249 62.100 -0.003 0.000 0.988 70 T CB -0.556 68.354 68.868 0.070 0.000 0.999 70 T HN 0.413 nan 8.240 nan 0.000 0.550 71 R N 0.473 120.946 120.500 -0.045 0.000 3.516 71 R HA -0.187 4.153 4.340 0.000 0.000 0.271 71 R C 1.285 177.577 176.300 -0.013 0.000 1.098 71 R CA 0.372 56.451 56.100 -0.035 0.000 0.732 71 R CB -2.441 27.826 30.300 -0.056 0.000 1.152 71 R HN 0.854 nan 8.270 nan 0.000 0.455 72 G N -0.546 108.256 108.800 0.003 0.000 2.176 72 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 72 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 72 G C -0.133 174.772 174.900 0.009 0.000 0.979 72 G CA 0.091 45.196 45.100 0.008 0.000 0.641 72 G HN 0.479 nan 8.290 nan 0.000 0.530 73 N N 1.000 119.704 118.700 0.007 0.000 2.402 73 N HA 0.259 4.999 4.740 0.000 0.000 0.252 73 N C 1.482 177.003 175.510 0.018 0.000 1.118 73 N CA 0.152 53.207 53.050 0.008 0.000 0.945 73 N CB 0.518 39.007 38.487 0.003 0.000 1.147 73 N HN 0.574 nan 8.380 nan 0.000 0.495 74 Q N 1.623 121.433 119.800 0.017 0.000 2.167 74 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 74 Q C 1.046 177.058 176.000 0.021 0.000 0.970 74 Q CA 1.434 57.249 55.803 0.020 0.000 0.855 74 Q CB 0.233 28.981 28.738 0.017 0.000 0.911 74 Q HN 0.636 nan 8.270 nan 0.000 0.438 75 T N 0.505 115.069 114.554 0.017 0.000 2.812 75 T HA -0.049 4.301 4.350 0.000 0.000 0.264 75 T C 1.704 176.417 174.700 0.022 0.000 1.042 75 T CA 0.641 62.751 62.100 0.017 0.000 1.140 75 T CB 0.008 68.883 68.868 0.013 0.000 0.870 75 T HN 0.185 nan 8.240 nan 0.000 0.445 76 R N 1.221 121.736 120.500 0.025 0.000 2.092 76 R HA 0.099 4.439 4.340 0.000 0.000 0.231 76 R C 2.759 179.088 176.300 0.049 0.000 1.119 76 R CA 1.279 57.401 56.100 0.035 0.000 0.970 76 R CB -0.784 29.538 30.300 0.037 0.000 0.864 76 R HN 0.409 nan 8.270 nan 0.000 0.440 77 A N 1.401 124.250 122.820 0.048 0.000 1.877 77 A HA -0.069 4.251 4.320 0.000 0.000 0.216 77 A C 2.414 180.021 177.584 0.037 0.000 1.186 77 A CA 1.740 53.809 52.037 0.052 0.000 0.620 77 A CB -0.557 18.471 19.000 0.047 0.000 0.822 77 A HN 0.351 nan 8.150 nan 0.000 0.443 78 A N -0.389 122.449 122.820 0.030 0.000 1.933 78 A HA -0.014 4.306 4.320 0.000 0.000 0.218 78 A C 2.149 179.747 177.584 0.022 0.000 1.175 78 A CA 1.458 53.510 52.037 0.024 0.000 0.628 78 A CB -0.555 18.458 19.000 0.021 0.000 0.814 78 A HN 0.475 nan 8.150 nan 0.000 0.444 79 L N -1.398 119.839 121.223 0.024 0.000 2.093 79 L HA -0.119 4.221 4.340 0.000 0.000 0.208 79 L C 2.765 179.648 176.870 0.022 0.000 1.085 79 L CA 1.576 56.428 54.840 0.022 0.000 0.755 79 L CB -0.375 41.697 42.059 0.023 0.000 0.904 79 L HN 0.579 nan 8.230 nan 0.000 0.435 80 M N -0.826 118.791 119.600 0.028 0.000 2.229 80 M HA -0.190 4.291 4.480 0.000 0.000 0.264 80 M C 2.128 178.431 176.300 0.005 0.000 1.063 80 M CA 1.670 56.983 55.300 0.021 0.000 1.114 80 M CB 0.112 32.735 32.600 0.038 0.000 1.387 80 M HN 0.201 nan 8.290 nan 0.000 0.420 81 M N -0.844 118.762 119.600 0.010 0.000 2.447 81 M HA 0.132 4.613 4.480 0.000 0.000 0.264 81 M C 1.202 177.505 176.300 0.006 0.000 1.095 81 M CA 1.002 56.305 55.300 0.005 0.000 1.125 81 M CB 0.273 32.879 32.600 0.010 0.000 1.389 81 M HN 0.611 nan 8.290 nan 0.000 0.459 82 G N 2.237 111.043 108.800 0.010 0.000 2.136 82 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 82 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 82 G C 0.136 175.043 174.900 0.012 0.000 0.989 82 G CA 0.436 45.542 45.100 0.010 0.000 0.682 82 G HN 0.581 nan 8.290 nan 0.000 0.522 83 I N -2.095 118.483 120.570 0.015 0.000 3.100 83 I HA 0.812 4.982 4.170 0.000 0.000 0.312 83 I C 0.157 176.283 176.117 0.016 0.000 1.063 83 I CA -1.309 60.001 61.300 0.016 0.000 1.031 83 I CB 1.455 39.467 38.000 0.020 0.000 1.243 83 I HN 0.118 nan 8.210 nan 0.000 0.483 84 N N 1.377 120.085 118.700 0.015 0.000 2.476 84 N HA 0.304 5.044 4.740 0.000 0.000 0.275 84 N C 0.517 176.035 175.510 0.014 0.000 1.190 84 N CA -0.677 52.381 53.050 0.013 0.000 0.977 84 N CB 0.756 39.250 38.487 0.011 0.000 1.200 84 N HN 0.566 nan 8.380 nan 0.000 0.515 85 R N 0.194 120.702 120.500 0.013 0.000 2.103 85 R HA -0.106 4.234 4.340 0.000 0.000 0.242 85 R C 1.725 178.032 176.300 0.013 0.000 1.142 85 R CA 2.021 58.129 56.100 0.014 0.000 0.960 85 R CB -1.193 29.114 30.300 0.011 0.000 0.858 85 R HN 0.885 nan 8.270 nan 0.000 0.439 86 G N -0.882 107.924 108.800 0.010 0.000 2.403 86 G HA2 -0.180 3.781 3.960 0.000 0.000 0.216 86 G HA3 -0.180 3.781 3.960 0.000 0.000 0.216 86 G C 1.402 176.307 174.900 0.008 0.000 1.154 86 G CA 0.971 46.076 45.100 0.008 0.000 0.784 86 G HN 0.283 nan 8.290 nan 0.000 0.538 87 T N 1.296 115.856 114.554 0.011 0.000 2.684 87 T HA -0.181 4.169 4.350 0.000 0.000 0.267 87 T C 2.241 176.953 174.700 0.020 0.000 1.036 87 T CA 1.362 63.470 62.100 0.014 0.000 1.148 87 T CB -0.251 68.628 68.868 0.018 0.000 0.863 87 T HN 0.165 nan 8.240 nan 0.000 0.436 88 L N 0.916 122.153 121.223 0.023 0.000 2.083 88 L HA -0.003 4.337 4.340 0.000 0.000 0.209 88 L C 2.455 179.343 176.870 0.029 0.000 1.083 88 L CA 1.693 56.552 54.840 0.031 0.000 0.752 88 L CB -0.370 41.707 42.059 0.029 0.000 0.899 88 L HN 0.061 nan 8.230 nan 0.000 0.433 89 R N -0.253 120.258 120.500 0.018 0.000 2.075 89 R HA -0.189 4.151 4.340 0.000 0.000 0.232 89 R C 2.338 178.639 176.300 0.002 0.000 1.126 89 R CA 1.643 57.751 56.100 0.012 0.000 0.963 89 R CB -0.363 29.941 30.300 0.007 0.000 0.858 89 R HN 0.429 nan 8.270 nan 0.000 0.435 90 K N 1.452 121.849 120.400 -0.005 0.000 2.103 90 K HA -0.199 4.121 4.320 0.000 0.000 0.207 90 K C 1.568 178.140 176.600 -0.047 0.000 1.048 90 K CA 1.744 58.016 56.287 -0.025 0.000 0.930 90 K CB 0.059 32.547 32.500 -0.020 0.000 0.716 90 K HN 0.053 nan 8.250 nan 0.000 0.444 91 K N 0.453 120.846 120.400 -0.011 0.000 2.116 91 K HA -0.009 4.311 4.320 0.000 0.000 0.203 91 K C 2.186 178.819 176.600 0.055 0.000 1.052 91 K CA 1.061 57.352 56.287 0.007 0.000 0.952 91 K CB -0.070 32.498 32.500 0.113 0.000 0.729 91 K HN 0.129 nan 8.250 nan 0.000 0.446 92 L N 1.040 122.304 121.223 0.069 0.000 2.046 92 L HA -0.217 4.123 4.340 0.000 0.000 0.208 92 L C 2.136 179.030 176.870 0.039 0.000 1.077 92 L CA 1.180 56.071 54.840 0.087 0.000 0.747 92 L CB -0.267 41.825 42.059 0.054 0.000 0.896 92 L HN 0.007 nan 8.230 nan 0.000 0.432 93 K N 0.283 120.674 120.400 -0.015 0.000 2.057 93 K HA -0.186 4.134 4.320 0.000 0.000 0.207 93 K C 1.985 178.523 176.600 -0.103 0.000 1.049 93 K CA 1.233 57.495 56.287 -0.042 0.000 0.931 93 K CB -0.327 32.146 32.500 -0.046 0.000 0.714 93 K HN 0.093 nan 8.250 nan 0.000 0.440 94 K N -0.600 119.664 120.400 -0.227 0.000 2.113 94 K HA -0.163 4.157 4.320 0.000 0.000 0.208 94 K C 0.747 177.068 176.600 -0.464 0.000 1.047 94 K CA 1.470 57.492 56.287 -0.442 0.000 0.928 94 K CB -0.024 32.020 32.500 -0.760 0.000 0.716 94 K HN 0.166 nan 8.250 nan 0.000 0.446 95 Y N -0.386 119.908 120.300 -0.010 0.000 2.555 95 Y HA 0.292 4.842 4.550 0.000 0.000 0.259 95 Y C 0.693 176.588 175.900 -0.009 0.000 1.179 95 Y CA -0.179 57.914 58.100 -0.012 0.000 1.230 95 Y CB 0.703 39.154 38.460 -0.015 0.000 1.146 95 Y HN 0.175 nan 8.280 nan 0.000 0.526 96 G N 1.477 110.319 108.800 0.070 0.000 2.359 96 G HA2 -0.300 3.660 3.960 0.000 0.000 0.298 96 G HA3 -0.300 3.660 3.960 0.000 0.000 0.298 96 G C 0.282 175.215 174.900 0.055 0.000 1.030 96 G CA 0.516 45.644 45.100 0.046 0.000 1.149 96 G HN 0.465 nan 8.290 nan 0.000 0.512 97 M N -0.127 119.508 119.600 0.058 0.000 2.414 97 M HA 0.269 4.749 4.480 0.000 0.000 0.357 97 M C 0.517 176.838 176.300 0.035 0.000 1.059 97 M CA -0.074 55.258 55.300 0.053 0.000 0.959 97 M CB 0.534 33.180 32.600 0.077 0.000 1.522 97 M HN 0.557 nan 8.290 nan 0.000 0.551 98 N N 0.000 118.715 118.700 0.025 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.060 53.050 0.016 0.000 0.885 98 N CB 0.000 38.498 38.487 0.017 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667