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 2g7o_1_A DATA FIRST_RESID 60 DATA SEQUENCE AFNQTEFNKL LLECVVKTQS SVAKILGIES LSPHVSGNSK FEYANMVEDI DATA SEQUENCE REKVSSEMER FFPKNDDE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 60 A C 0.000 177.643 177.584 0.098 0.000 1.274 60 A CA 0.000 52.079 52.037 0.070 0.000 0.836 60 A CB 0.000 19.020 19.000 0.034 0.000 0.831 61 F N 2.941 122.880 119.950 -0.019 0.000 2.502 61 F HA 0.364 4.893 4.527 0.003 0.000 0.371 61 F C 0.606 176.398 175.800 -0.013 0.000 1.083 61 F CA -0.081 57.903 58.000 -0.027 0.000 1.174 61 F CB 0.605 39.566 39.000 -0.067 0.000 1.096 61 F HN 0.553 nan 8.300 nan 0.000 0.545 62 N N 5.323 123.672 118.700 -0.585 0.000 2.663 62 N HA -0.010 4.734 4.740 0.007 0.000 0.250 62 N C 0.979 176.163 175.510 -0.544 0.000 1.129 62 N CA 0.136 52.939 53.050 -0.411 0.000 0.995 62 N CB 0.600 38.934 38.487 -0.255 0.000 1.324 62 N HN 0.798 nan 8.380 nan 0.000 0.512 63 Q N 1.630 121.254 119.800 -0.294 0.000 2.135 63 Q HA -0.081 4.263 4.340 0.007 0.000 0.204 63 Q C 1.167 177.179 176.000 0.020 0.000 0.981 63 Q CA 1.902 57.668 55.803 -0.062 0.000 0.856 63 Q CB -0.111 28.692 28.738 0.108 0.000 0.902 63 Q HN 0.528 nan 8.270 nan 0.000 0.425 64 T N 0.834 115.377 114.554 -0.018 0.000 2.708 64 T HA -0.116 4.238 4.350 0.007 0.000 0.266 64 T C 1.385 176.082 174.700 -0.005 0.000 1.037 64 T CA 1.381 63.483 62.100 0.003 0.000 1.146 64 T CB -0.190 68.671 68.868 -0.010 0.000 0.865 64 T HN 0.317 nan 8.240 nan 0.000 0.435 65 E N 0.489 120.662 120.200 -0.045 0.000 2.106 65 E HA -0.046 4.308 4.350 0.007 0.000 0.192 65 E C 1.869 178.456 176.600 -0.021 0.000 0.984 65 E CA 0.664 57.036 56.400 -0.047 0.000 0.806 65 E CB -0.415 29.242 29.700 -0.073 0.000 0.750 65 E HN 0.533 nan 8.360 nan 0.000 0.458 66 F N 2.676 122.522 119.950 -0.173 0.000 2.102 66 F HA -0.194 4.342 4.527 0.014 0.000 0.298 66 F C 1.870 177.661 175.800 -0.016 0.000 1.105 66 F CA 1.377 59.324 58.000 -0.089 0.000 1.239 66 F CB -0.128 38.827 39.000 -0.076 0.000 0.991 66 F HN -0.040 nan 8.300 nan 0.000 0.474 67 N N 0.862 119.660 118.700 0.163 0.000 2.104 67 N HA -0.184 4.559 4.740 0.007 0.000 0.190 67 N C 1.710 177.198 175.510 -0.037 0.000 1.024 67 N CA 1.562 54.655 53.050 0.071 0.000 0.853 67 N CB -0.407 38.141 38.487 0.100 0.000 1.008 67 N HN 0.390 nan 8.380 nan 0.000 0.424 68 K N 0.248 120.624 120.400 -0.040 0.000 2.026 68 K HA -0.089 4.235 4.320 0.007 0.000 0.208 68 K C 1.918 178.463 176.600 -0.091 0.000 1.048 68 K CA 0.690 56.945 56.287 -0.054 0.000 0.929 68 K CB -0.269 32.206 32.500 -0.042 0.000 0.713 68 K HN 0.034 nan 8.250 nan 0.000 0.439 69 L N 1.324 122.465 121.223 -0.137 0.000 2.046 69 L HA -0.129 4.215 4.340 0.007 0.000 0.208 69 L C 2.052 178.801 176.870 -0.202 0.000 1.077 69 L CA 1.338 56.077 54.840 -0.167 0.000 0.747 69 L CB -0.597 41.342 42.059 -0.199 0.000 0.896 69 L HN 0.108 nan 8.230 nan 0.000 0.432 70 L N -0.933 120.112 121.223 -0.296 0.000 2.012 70 L HA -0.201 4.142 4.340 0.007 0.000 0.210 70 L C 2.333 179.127 176.870 -0.126 0.000 1.073 70 L CA 1.959 56.648 54.840 -0.252 0.000 0.748 70 L CB -0.942 40.950 42.059 -0.279 0.000 0.891 70 L HN 0.362 nan 8.230 nan 0.000 0.431 71 L N -0.238 120.929 121.223 -0.093 0.000 2.027 71 L HA -0.189 4.155 4.340 0.007 0.000 0.206 71 L C 2.561 179.399 176.870 -0.054 0.000 1.074 71 L CA 2.033 56.838 54.840 -0.057 0.000 0.745 71 L CB -0.811 41.223 42.059 -0.041 0.000 0.898 71 L HN 0.542 nan 8.230 nan 0.000 0.433 72 E N -1.221 118.942 120.200 -0.061 0.000 2.058 72 E HA -0.268 4.086 4.350 0.007 0.000 0.194 72 E C 2.242 178.813 176.600 -0.048 0.000 0.997 72 E CA 1.879 58.250 56.400 -0.050 0.000 0.801 72 E CB -0.162 29.507 29.700 -0.051 0.000 0.746 72 E HN 0.645 nan 8.360 nan 0.000 0.450 73 C N 0.131 119.394 119.300 -0.063 0.000 2.436 73 C HA -0.134 4.330 4.460 0.007 0.000 0.277 73 C C 2.837 177.802 174.990 -0.040 0.000 1.241 73 C CA 1.093 60.079 59.018 -0.054 0.000 1.721 73 C CB -1.034 26.664 27.740 -0.070 0.000 2.043 73 C HN 0.600 nan 8.230 nan 0.000 0.472 74 V N -0.469 119.419 119.914 -0.043 0.000 2.427 74 V HA -0.081 4.043 4.120 0.007 0.000 0.248 74 V C 2.098 178.180 176.094 -0.021 0.000 1.051 74 V CA 2.110 64.393 62.300 -0.028 0.000 1.048 74 V CB -1.149 30.658 31.823 -0.026 0.000 0.666 74 V HN 0.371 nan 8.190 nan 0.000 0.456 75 V N 0.376 120.276 119.914 -0.024 0.000 2.358 75 V HA -0.207 3.917 4.120 0.007 0.000 0.246 75 V C 2.712 178.797 176.094 -0.014 0.000 1.047 75 V CA 2.560 64.849 62.300 -0.018 0.000 1.035 75 V CB -0.827 30.983 31.823 -0.021 0.000 0.658 75 V HN 0.606 nan 8.190 nan 0.000 0.452 76 K N -0.254 120.136 120.400 -0.018 0.000 2.057 76 K HA -0.177 4.147 4.320 0.007 0.000 0.207 76 K C 2.247 178.841 176.600 -0.009 0.000 1.049 76 K CA 1.917 58.195 56.287 -0.014 0.000 0.931 76 K CB -0.283 32.206 32.500 -0.018 0.000 0.714 76 K HN 0.462 nan 8.250 nan 0.000 0.440 77 T N 0.717 115.265 114.554 -0.011 0.000 2.708 77 T HA -0.187 4.167 4.350 0.007 0.000 0.266 77 T C 1.727 176.427 174.700 0.001 0.000 1.037 77 T CA 1.635 63.732 62.100 -0.005 0.000 1.146 77 T CB -0.238 68.626 68.868 -0.008 0.000 0.865 77 T HN 0.279 nan 8.240 nan 0.000 0.435 78 Q N 1.356 121.156 119.800 0.001 0.000 2.084 78 Q HA -0.035 4.309 4.340 0.007 0.000 0.202 78 Q C 2.355 178.362 176.000 0.011 0.000 0.978 78 Q CA 1.865 57.672 55.803 0.007 0.000 0.844 78 Q CB -0.731 28.010 28.738 0.005 0.000 0.898 78 Q HN 0.412 nan 8.270 nan 0.000 0.426 79 S N -0.226 115.478 115.700 0.007 0.000 2.382 79 S HA -0.105 4.368 4.470 0.007 0.000 0.228 79 S C 2.024 176.631 174.600 0.012 0.000 1.027 79 S CA 1.165 59.371 58.200 0.009 0.000 0.991 79 S CB -0.284 62.918 63.200 0.003 0.000 0.823 79 S HN 0.421 nan 8.310 nan 0.000 0.469 80 S N 1.067 116.772 115.700 0.008 0.000 2.357 80 S HA -0.003 4.471 4.470 0.007 0.000 0.221 80 S C 2.035 176.644 174.600 0.015 0.000 1.031 80 S CA 0.786 58.990 58.200 0.008 0.000 0.982 80 S CB -0.356 62.846 63.200 0.003 0.000 0.853 80 S HN 0.311 nan 8.310 nan 0.000 0.458 81 V N 2.270 122.195 119.914 0.018 0.000 2.407 81 V HA -0.192 3.932 4.120 0.007 0.000 0.248 81 V C 2.639 178.757 176.094 0.041 0.000 1.055 81 V CA 1.604 63.919 62.300 0.025 0.000 1.049 81 V CB -1.173 30.663 31.823 0.023 0.000 0.662 81 V HN 0.532 nan 8.190 nan 0.000 0.455 82 A N -0.175 122.672 122.820 0.045 0.000 1.940 82 A HA -0.260 4.064 4.320 0.007 0.000 0.219 82 A C 2.284 179.914 177.584 0.078 0.000 1.176 82 A CA 2.071 54.151 52.037 0.072 0.000 0.631 82 A CB -0.372 18.666 19.000 0.063 0.000 0.814 82 A HN 0.582 nan 8.150 nan 0.000 0.446 83 K N -0.572 119.853 120.400 0.042 0.000 2.062 83 K HA 0.072 4.396 4.320 0.007 0.000 0.205 83 K C 1.753 178.363 176.600 0.016 0.000 1.051 83 K CA 1.285 57.584 56.287 0.020 0.000 0.941 83 K CB -0.317 32.187 32.500 0.006 0.000 0.719 83 K HN 0.492 nan 8.250 nan 0.000 0.440 84 I N 1.199 121.781 120.570 0.021 0.000 2.264 84 I HA -0.287 3.887 4.170 0.007 0.000 0.248 84 I C 2.305 178.441 176.117 0.031 0.000 1.111 84 I CA 0.774 62.084 61.300 0.017 0.000 1.382 84 I CB -0.216 37.793 38.000 0.015 0.000 1.060 84 I HN 0.105 nan 8.210 nan 0.000 0.418 85 L N 1.033 122.296 121.223 0.067 0.000 2.046 85 L HA -0.103 4.241 4.340 0.007 0.000 0.208 85 L C 2.365 179.323 176.870 0.147 0.000 1.077 85 L CA 2.254 57.164 54.840 0.117 0.000 0.747 85 L CB -1.144 41.011 42.059 0.160 0.000 0.896 85 L HN 0.200 nan 8.230 nan 0.000 0.432 86 G N -0.386 108.474 108.800 0.099 0.000 2.421 86 G HA2 -0.241 3.723 3.960 0.007 0.000 0.216 86 G HA3 -0.241 3.723 3.960 0.007 0.000 0.216 86 G C 1.627 176.464 174.900 -0.105 0.000 1.171 86 G CA 1.141 46.171 45.100 -0.116 0.000 0.775 86 G HN 0.470 nan 8.290 nan 0.000 0.543 87 I N 0.515 121.053 120.570 -0.054 0.000 2.226 87 I HA -0.128 4.046 4.170 0.007 0.000 0.245 87 I C 2.730 178.823 176.117 -0.039 0.000 1.100 87 I CA 1.023 62.294 61.300 -0.048 0.000 1.374 87 I CB -0.133 37.849 38.000 -0.029 0.000 1.057 87 I HN 0.115 nan 8.210 nan 0.000 0.413 88 E N 0.645 120.831 120.200 -0.024 0.000 2.153 88 E HA -0.185 4.169 4.350 0.007 0.000 0.194 88 E C 2.341 178.902 176.600 -0.065 0.000 0.988 88 E CA 1.641 58.013 56.400 -0.046 0.000 0.811 88 E CB -0.265 29.409 29.700 -0.044 0.000 0.746 88 E HN 0.549 nan 8.360 nan 0.000 0.466 89 S N 0.509 116.209 115.700 -0.001 0.000 2.442 89 S HA -0.090 4.384 4.470 0.007 0.000 0.236 89 S C 1.950 176.539 174.600 -0.018 0.000 1.007 89 S CA 0.662 58.886 58.200 0.041 0.000 0.965 89 S CB -0.316 62.987 63.200 0.171 0.000 0.773 89 S HN 0.196 nan 8.310 nan 0.000 0.504 90 L N 1.512 122.703 121.223 -0.053 0.000 2.592 90 L HA 0.245 4.589 4.340 0.007 0.000 0.227 90 L C 0.554 177.386 176.870 -0.062 0.000 1.127 90 L CA -0.261 54.546 54.840 -0.055 0.000 0.884 90 L CB -0.167 41.855 42.059 -0.062 0.000 1.065 90 L HN 0.166 nan 8.230 nan 0.000 0.457 91 S N 1.251 116.889 115.700 -0.102 0.000 2.549 91 S HA 0.056 4.530 4.470 0.007 0.000 0.286 91 S C -1.220 173.297 174.600 -0.137 0.000 1.314 91 S CA -0.970 57.155 58.200 -0.125 0.000 1.062 91 S CB 0.812 63.852 63.200 -0.266 0.000 0.865 91 S HN 0.067 nan 8.310 nan 0.000 0.498 92 P HA -0.159 nan 4.420 nan 0.000 0.220 92 P C 1.140 178.448 177.300 0.013 0.000 1.148 92 P CA 1.160 64.263 63.100 0.004 0.000 0.803 92 P CB -0.231 31.498 31.700 0.047 0.000 0.782 93 H N -0.297 118.772 119.070 -0.002 0.000 2.546 93 H HA 0.061 4.619 4.556 0.004 0.000 0.277 93 H C 1.095 176.436 175.328 0.021 0.000 1.004 93 H CA 1.137 57.187 56.048 0.004 0.000 1.231 93 H CB -0.786 28.970 29.762 -0.010 0.000 1.382 93 H HN 0.126 nan 8.280 nan 0.000 0.580 94 V N -0.510 119.229 119.914 -0.292 0.000 3.427 94 V HA 0.212 4.336 4.120 0.007 0.000 0.305 94 V C 0.831 176.928 176.094 0.004 0.000 1.412 94 V CA -0.109 62.133 62.300 -0.096 0.000 1.086 94 V CB -0.380 31.358 31.823 -0.141 0.000 0.964 94 V HN 0.370 nan 8.190 nan 0.000 0.439 95 S N 1.204 116.896 115.700 -0.014 0.000 2.546 95 S HA 0.437 4.911 4.470 0.007 0.000 0.290 95 S C 1.444 176.064 174.600 0.034 0.000 1.290 95 S CA 0.765 58.974 58.200 0.014 0.000 1.069 95 S CB 0.321 63.526 63.200 0.009 0.000 0.846 95 S HN 2.182 nan 8.310 nan 0.000 0.495 96 G N 1.929 110.751 108.800 0.036 0.000 2.184 96 G HA2 -0.291 3.673 3.960 0.007 0.000 0.264 96 G HA3 -0.291 3.673 3.960 0.007 0.000 0.264 96 G C 0.063 174.986 174.900 0.040 0.000 0.975 96 G CA 0.231 45.351 45.100 0.034 0.000 0.642 96 G HN 0.992 nan 8.290 nan 0.000 0.536 97 N N 0.892 119.630 118.700 0.063 0.000 2.462 97 N HA 0.396 5.140 4.740 0.007 0.000 0.242 97 N C 1.710 177.235 175.510 0.025 0.000 1.010 97 N CA 0.534 53.625 53.050 0.067 0.000 0.939 97 N CB 1.063 39.652 38.487 0.170 0.000 1.127 97 N HN 0.354 nan 8.380 nan 0.000 0.509 98 S N 3.360 119.045 115.700 -0.024 0.000 2.419 98 S HA -0.186 4.288 4.470 0.007 0.000 0.235 98 S C 1.638 176.170 174.600 -0.114 0.000 1.019 98 S CA 0.929 59.101 58.200 -0.046 0.000 0.982 98 S CB -0.099 63.072 63.200 -0.048 0.000 0.789 98 S HN 0.677 nan 8.310 nan 0.000 0.490 99 K N 0.196 120.446 120.400 -0.250 0.000 2.209 99 K HA -0.029 4.295 4.320 0.007 0.000 0.204 99 K C 0.331 176.602 176.600 -0.548 0.000 1.048 99 K CA 1.175 57.161 56.287 -0.501 0.000 0.940 99 K CB -0.157 31.850 32.500 -0.821 0.000 0.729 99 K HN 0.498 nan 8.250 nan 0.000 0.451 100 F N 1.153 121.103 119.950 0.001 0.000 2.654 100 F HA 0.274 4.804 4.527 0.005 0.000 0.303 100 F C 0.182 175.996 175.800 0.023 0.000 1.099 100 F CA -0.661 57.342 58.000 0.005 0.000 1.270 100 F CB 0.113 39.109 39.000 -0.007 0.000 1.024 100 F HN -0.019 nan 8.300 nan 0.000 0.548 101 E N 0.097 120.373 120.200 0.127 0.000 2.414 101 E HA -0.143 4.211 4.350 0.007 0.000 0.263 101 E C 0.916 177.595 176.600 0.132 0.000 1.000 101 E CA -0.038 56.430 56.400 0.113 0.000 0.914 101 E CB 0.517 30.251 29.700 0.056 0.000 0.948 101 E HN 0.383 nan 8.360 nan 0.000 0.444 102 Y N 4.804 125.127 120.300 0.038 0.000 2.145 102 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 102 Y C 1.918 177.833 175.900 0.025 0.000 1.145 102 Y CA 2.219 60.340 58.100 0.035 0.000 1.148 102 Y CB -0.351 38.123 38.460 0.023 0.000 0.981 102 Y HN 0.689 nan 8.280 nan 0.000 0.507 103 A N 0.410 123.238 122.820 0.014 0.000 1.933 103 A HA -0.222 4.102 4.320 0.007 0.000 0.218 103 A C 2.052 179.573 177.584 -0.106 0.000 1.175 103 A CA 1.905 53.898 52.037 -0.073 0.000 0.628 103 A CB -0.758 18.251 19.000 0.015 0.000 0.814 103 A HN 0.582 nan 8.150 nan 0.000 0.444 104 N N -0.188 118.475 118.700 -0.063 0.000 2.120 104 N HA -0.111 4.633 4.740 0.007 0.000 0.188 104 N C 1.778 177.234 175.510 -0.090 0.000 1.024 104 N CA 1.720 54.731 53.050 -0.065 0.000 0.852 104 N CB -0.474 37.982 38.487 -0.051 0.000 1.003 104 N HN 0.550 nan 8.380 nan 0.000 0.424 105 M N 0.092 119.633 119.600 -0.099 0.000 2.086 105 M HA -0.116 4.368 4.480 0.007 0.000 0.261 105 M C 2.067 178.273 176.300 -0.158 0.000 1.067 105 M CA 1.138 56.380 55.300 -0.096 0.000 1.116 105 M CB -0.385 32.191 32.600 -0.040 0.000 1.348 105 M HN -0.083 nan 8.290 nan 0.000 0.407 106 V N 0.471 120.210 119.914 -0.293 0.000 2.332 106 V HA -0.256 3.868 4.120 0.007 0.000 0.248 106 V C 2.341 178.352 176.094 -0.140 0.000 1.055 106 V CA 2.232 64.369 62.300 -0.271 0.000 1.038 106 V CB -0.738 30.844 31.823 -0.401 0.000 0.651 106 V HN 0.454 nan 8.190 nan 0.000 0.450 107 E N 0.635 120.766 120.200 -0.115 0.000 2.077 107 E HA -0.238 4.115 4.350 0.007 0.000 0.193 107 E C 1.829 178.397 176.600 -0.052 0.000 0.989 107 E CA 1.776 58.135 56.400 -0.068 0.000 0.800 107 E CB -0.469 29.197 29.700 -0.056 0.000 0.746 107 E HN 0.613 nan 8.360 nan 0.000 0.452 108 D N -0.444 119.922 120.400 -0.056 0.000 2.117 108 D HA -0.107 4.537 4.640 0.007 0.000 0.197 108 D C 1.943 178.227 176.300 -0.026 0.000 0.987 108 D CA 1.376 55.353 54.000 -0.038 0.000 0.829 108 D CB -0.162 40.614 40.800 -0.040 0.000 0.961 108 D HN 0.321 nan 8.370 nan 0.000 0.460 109 I N 0.043 120.592 120.570 -0.034 0.000 2.226 109 I HA -0.217 3.957 4.170 0.007 0.000 0.245 109 I C 2.682 178.791 176.117 -0.013 0.000 1.100 109 I CA 0.819 62.107 61.300 -0.020 0.000 1.374 109 I CB -0.312 37.670 38.000 -0.029 0.000 1.057 109 I HN 0.017 nan 8.210 nan 0.000 0.413 110 R N 1.245 121.730 120.500 -0.025 0.000 2.091 110 R HA -0.215 4.129 4.340 0.007 0.000 0.238 110 R C 2.083 178.383 176.300 -0.001 0.000 1.136 110 R CA 1.882 57.974 56.100 -0.013 0.000 0.959 110 R CB -0.173 30.114 30.300 -0.021 0.000 0.856 110 R HN 0.443 nan 8.270 nan 0.000 0.437 111 E N 0.104 120.301 120.200 -0.005 0.000 2.077 111 E HA -0.225 4.129 4.350 0.007 0.000 0.193 111 E C 1.980 178.588 176.600 0.012 0.000 0.989 111 E CA 1.253 57.654 56.400 0.002 0.000 0.800 111 E CB -0.035 29.662 29.700 -0.005 0.000 0.746 111 E HN 0.110 nan 8.360 nan 0.000 0.452 112 K N 1.073 121.481 120.400 0.013 0.000 2.026 112 K HA -0.131 4.193 4.320 0.007 0.000 0.208 112 K C 1.957 178.581 176.600 0.040 0.000 1.048 112 K CA 1.143 57.445 56.287 0.025 0.000 0.929 112 K CB -0.492 32.021 32.500 0.022 0.000 0.713 112 K HN -0.048 nan 8.250 nan 0.000 0.439 113 V N 1.197 121.133 119.914 0.037 0.000 2.295 113 V HA -0.270 3.854 4.120 0.007 0.000 0.246 113 V C 2.339 178.472 176.094 0.065 0.000 1.049 113 V CA 2.139 64.469 62.300 0.051 0.000 1.024 113 V CB -0.846 30.999 31.823 0.037 0.000 0.648 113 V HN 0.581 nan 8.190 nan 0.000 0.447 114 S N 1.289 117.017 115.700 0.048 0.000 2.383 114 S HA -0.226 4.247 4.470 0.007 0.000 0.229 114 S C 2.126 176.762 174.600 0.061 0.000 1.030 114 S CA 1.720 59.951 58.200 0.052 0.000 1.002 114 S CB -0.791 62.428 63.200 0.032 0.000 0.829 114 S HN 0.746 nan 8.310 nan 0.000 0.467 115 S N 1.963 117.694 115.700 0.051 0.000 2.387 115 S HA -0.037 4.437 4.470 0.007 0.000 0.226 115 S C 1.807 176.448 174.600 0.067 0.000 1.026 115 S CA 0.772 58.998 58.200 0.043 0.000 0.972 115 S CB -0.496 62.720 63.200 0.027 0.000 0.814 115 S HN 0.420 nan 8.310 nan 0.000 0.477 116 E N 1.374 121.637 120.200 0.106 0.000 2.106 116 E HA 0.011 4.365 4.350 0.007 0.000 0.192 116 E C 2.134 178.893 176.600 0.266 0.000 0.984 116 E CA 0.905 57.416 56.400 0.185 0.000 0.806 116 E CB -0.392 29.423 29.700 0.192 0.000 0.750 116 E HN 0.489 nan 8.360 nan 0.000 0.458 117 M N 0.460 120.197 119.600 0.228 0.000 2.159 117 M HA -0.138 4.346 4.480 0.007 0.000 0.263 117 M C 2.102 178.558 176.300 0.260 0.000 1.063 117 M CA 1.202 56.689 55.300 0.311 0.000 1.110 117 M CB -0.818 31.914 32.600 0.220 0.000 1.374 117 M HN 0.019 nan 8.290 nan 0.000 0.411 118 E N 0.509 120.791 120.200 0.137 0.000 2.208 118 E HA -0.134 4.220 4.350 0.007 0.000 0.193 118 E C 2.048 178.643 176.600 -0.009 0.000 0.988 118 E CA 1.084 57.527 56.400 0.071 0.000 0.828 118 E CB -0.151 29.572 29.700 0.038 0.000 0.763 118 E HN 0.397 nan 8.360 nan 0.000 0.478 119 R N -1.208 119.257 120.500 -0.058 0.000 2.075 119 R HA -0.079 4.265 4.340 0.007 0.000 0.232 119 R C 1.458 177.466 176.300 -0.485 0.000 1.126 119 R CA 1.587 57.511 56.100 -0.294 0.000 0.963 119 R CB -0.223 29.829 30.300 -0.413 0.000 0.858 119 R HN 0.240 nan 8.270 nan 0.000 0.435 120 F N -1.384 118.440 119.950 -0.211 0.000 2.582 120 F HA 0.188 4.722 4.527 0.011 0.000 0.290 120 F C 0.256 175.561 175.800 -0.824 0.000 1.115 120 F CA 0.277 57.940 58.000 -0.561 0.000 1.445 120 F CB 0.547 39.102 39.000 -0.742 0.000 1.126 120 F HN -0.125 nan 8.300 nan 0.000 0.574 121 F N 1.365 121.408 119.950 0.155 0.000 2.584 121 F HA 0.354 4.883 4.527 0.003 0.000 0.328 121 F C -2.509 173.321 175.800 0.050 0.000 1.407 121 F CA -2.993 55.064 58.000 0.094 0.000 1.145 121 F CB -0.438 38.618 39.000 0.093 0.000 1.440 121 F HN -0.276 nan 8.300 nan 0.000 0.580 122 P HA 0.052 nan 4.420 nan 0.000 0.268 122 P C 0.609 177.958 177.300 0.080 0.000 1.205 122 P CA -0.209 62.932 63.100 0.069 0.000 0.771 122 P CB 1.371 33.078 31.700 0.011 0.000 0.858 123 K N 1.173 121.611 120.400 0.063 0.000 2.113 123 K HA -0.139 4.185 4.320 0.007 0.000 0.208 123 K C 0.856 177.479 176.600 0.038 0.000 1.047 123 K CA 1.271 57.589 56.287 0.050 0.000 0.928 123 K CB -0.654 31.868 32.500 0.037 0.000 0.716 123 K HN 0.466 nan 8.250 nan 0.000 0.446 124 N N 2.750 121.467 118.700 0.028 0.000 2.420 124 N HA -0.036 4.708 4.740 0.007 0.000 0.249 124 N C -0.157 175.365 175.510 0.020 0.000 1.033 124 N CA -0.229 52.833 53.050 0.019 0.000 0.944 124 N CB 0.707 39.200 38.487 0.009 0.000 1.113 124 N HN 0.060 nan 8.380 nan 0.000 0.502 125 D N 1.060 121.474 120.400 0.024 0.000 2.319 125 D HA -0.017 4.627 4.640 0.007 0.000 0.230 125 D C -0.530 175.778 176.300 0.015 0.000 1.094 125 D CA 0.096 54.112 54.000 0.025 0.000 0.856 125 D CB 0.182 41.003 40.800 0.035 0.000 0.915 125 D HN 0.373 nan 8.370 nan 0.000 0.517 126 D N 0.620 121.025 120.400 0.008 0.000 3.100 126 D HA 0.095 4.739 4.640 0.007 0.000 0.350 126 D C -0.268 176.031 176.300 -0.002 0.000 1.310 126 D CA -0.365 53.637 54.000 0.003 0.000 0.741 126 D CB 0.348 41.151 40.800 0.005 0.000 1.248 126 D HN 0.049 nan 8.370 nan 0.000 0.527 127 E N 0.000 120.196 120.200 -0.007 0.000 0.000 127 E HA 0.000 4.354 4.350 0.007 0.000 0.000 127 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 127 E CB 0.000 29.689 29.700 -0.019 0.000 0.000 127 E HN 0.000 nan 8.360 nan 0.000 0.000