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 2b9n_1_P DATA FIRST_RESID 51 DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXXX XDVRDVXXXA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDL 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 51 F HA 0.000 nan 4.527 nan 0.000 0.279 51 F C 0.000 175.799 175.800 -0.002 0.000 0.967 51 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 51 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 52 K N 1.517 122.017 120.400 0.167 0.000 2.140 52 K HA 0.559 4.879 4.320 0.000 0.000 0.237 52 K C 0.291 176.921 176.600 0.050 0.000 1.045 52 K CA -0.598 55.746 56.287 0.095 0.000 0.896 52 K CB 0.749 33.294 32.500 0.075 0.000 1.122 52 K HN -0.091 nan 8.250 nan 0.000 0.503 53 R N 0.394 120.915 120.500 0.035 0.000 2.527 53 R HA 0.228 4.568 4.340 0.000 0.000 0.243 53 R C -1.625 174.682 176.300 0.011 0.000 1.206 53 R CA -1.145 54.966 56.100 0.019 0.000 1.134 53 R CB -0.952 29.358 30.300 0.016 0.000 1.347 53 R HN 0.430 nan 8.270 nan 0.000 0.580 54 P HA 0.238 nan 4.420 nan 0.000 0.268 54 P C -0.584 176.717 177.300 0.003 0.000 1.329 54 P CA 0.323 63.424 63.100 0.002 0.000 0.899 54 P CB 0.961 32.660 31.700 -0.002 0.000 1.378 55 Q N 0.246 120.049 119.800 0.005 0.000 1.898 55 Q HA 0.133 4.473 4.340 0.000 0.000 0.427 55 Q C 0.181 176.184 176.000 0.005 0.000 0.401 55 Q CA 0.561 56.367 55.803 0.004 0.000 0.944 55 Q CB 0.038 28.777 28.738 0.001 0.000 0.806 55 Q HN -0.010 nan 8.270 nan 0.000 0.229 56 K N -0.399 120.003 120.400 0.002 0.000 3.332 56 K HA 0.688 5.008 4.320 0.000 0.000 0.254 56 K C 0.677 177.276 176.600 -0.001 0.000 1.304 56 K CA 0.387 56.674 56.287 0.001 0.000 1.215 56 K CB -0.025 32.475 32.500 0.000 0.000 2.064 56 K HN 0.249 nan 8.250 nan 0.000 0.423 57 V N 0.514 120.426 119.914 -0.005 0.000 0.689 57 V HA -0.394 3.726 4.120 0.000 0.000 0.092 57 V C -0.012 176.074 176.094 -0.014 0.000 0.799 57 V CA 1.962 64.257 62.300 -0.009 0.000 3.102 57 V CB -1.866 29.953 31.823 -0.007 0.000 0.201 57 V HN 1.071 nan 8.190 nan 0.000 0.113 58 Q N -1.489 118.302 119.800 -0.015 0.000 0.529 58 Q HA -0.016 4.324 4.340 0.000 0.000 0.176 58 Q C -0.466 175.512 176.000 -0.036 0.000 1.110 58 Q CA 1.399 57.189 55.803 -0.022 0.000 0.204 58 Q CB -0.630 28.095 28.738 -0.021 0.000 5.600 58 Q HN 0.845 nan 8.270 nan 0.000 0.288 59 E N 0.098 120.269 120.200 -0.049 0.000 4.442 59 E HA 0.628 4.978 4.350 0.000 0.000 0.185 59 E C -0.614 175.918 176.600 -0.113 0.000 1.080 59 E CA 0.745 57.101 56.400 -0.072 0.000 0.993 59 E CB 0.712 30.375 29.700 -0.063 0.000 1.905 59 E HN 0.564 nan 8.360 nan 0.000 0.416 60 E N -1.440 118.679 120.200 -0.134 0.000 2.000 60 E HA 0.764 5.114 4.350 0.000 0.000 0.219 60 E C -1.397 175.104 176.600 -0.165 0.000 1.483 60 E CA -0.154 56.117 56.400 -0.214 0.000 0.979 60 E CB 0.536 30.002 29.700 -0.391 0.000 1.735 60 E HN 0.631 nan 8.360 nan 0.000 0.555 61 A N -1.195 121.495 122.820 -0.217 0.000 2.436 61 A HA 0.521 4.841 4.320 0.000 0.000 0.685 61 A C -1.045 176.590 177.584 0.086 0.000 0.144 61 A CA -0.176 51.826 52.037 -0.059 0.000 0.042 61 A CB -1.349 17.629 19.000 -0.038 0.000 3.965 61 A HN 1.461 nan 8.150 nan 0.000 0.547 62 A N -0.592 122.318 122.820 0.150 0.000 2.701 62 A HA 1.093 5.413 4.320 0.000 0.000 0.290 62 A C 0.086 177.726 177.584 0.092 0.000 1.267 62 A CA 0.520 52.663 52.037 0.176 0.000 0.709 62 A CB 0.649 19.785 19.000 0.227 0.000 1.352 62 A HN 2.636 nan 8.150 nan 0.000 0.519 63 T N -0.387 114.210 114.554 0.073 0.000 2.991 63 T HA 0.697 5.047 4.350 0.000 0.000 0.347 63 T C -0.827 173.906 174.700 0.055 0.000 1.122 63 T CA -0.011 62.123 62.100 0.057 0.000 1.062 63 T CB -0.495 68.398 68.868 0.042 0.000 1.043 63 T HN 0.512 nan 8.240 nan 0.000 0.491 64 I N 3.449 124.067 120.570 0.081 0.000 2.569 64 I HA 0.536 4.706 4.170 0.000 0.000 0.290 64 I C -1.091 175.100 176.117 0.123 0.000 1.088 64 I CA -0.858 60.497 61.300 0.091 0.000 1.047 64 I CB 2.218 40.285 38.000 0.112 0.000 1.237 64 I HN 0.670 nan 8.210 nan 0.000 0.421 65 D N 4.848 125.292 120.400 0.073 0.000 2.781 65 D HA 0.509 5.149 4.640 0.000 0.000 0.295 65 D C 0.196 176.495 176.300 -0.002 0.000 1.143 65 D CA -0.610 53.424 54.000 0.056 0.000 1.076 65 D CB 0.711 41.537 40.800 0.044 0.000 1.444 65 D HN 0.101 nan 8.370 nan 0.000 0.567 66 V N 0.777 120.678 119.914 -0.021 0.000 3.981 66 V HA -0.066 4.054 4.120 0.000 0.000 0.186 66 V C 2.430 178.501 176.094 -0.037 0.000 0.946 66 V CA 1.042 63.312 62.300 -0.051 0.000 1.145 66 V CB -0.705 31.091 31.823 -0.046 0.000 1.023 66 V HN 0.815 nan 8.190 nan 0.000 0.347 67 R N 1.038 121.519 120.500 -0.032 0.000 2.506 67 R HA -0.418 3.922 4.340 0.000 0.000 0.216 67 R C 1.805 178.088 176.300 -0.028 0.000 0.900 67 R CA 2.805 58.889 56.100 -0.026 0.000 0.778 67 R CB -2.104 28.186 30.300 -0.017 0.000 0.885 67 R HN 0.880 nan 8.270 nan 0.000 0.408 68 E N 1.558 121.745 120.200 -0.022 0.000 2.154 68 E HA -0.305 4.045 4.350 0.000 0.000 0.240 68 E C 2.145 178.725 176.600 -0.034 0.000 1.059 68 E CA 3.142 59.530 56.400 -0.021 0.000 0.954 68 E CB -0.351 29.343 29.700 -0.010 0.000 0.842 68 E HN 0.627 nan 8.360 nan 0.000 0.508 69 I N -0.404 120.142 120.570 -0.040 0.000 2.139 69 I HA -0.324 3.846 4.170 0.000 0.000 0.211 69 I C 2.138 178.208 176.117 -0.080 0.000 1.000 69 I CA 2.086 63.350 61.300 -0.060 0.000 1.327 69 I CB -1.149 36.810 38.000 -0.068 0.000 1.052 69 I HN 0.293 nan 8.210 nan 0.000 0.385 70 D N 1.158 121.509 120.400 -0.082 0.000 5.512 70 D HA -0.352 4.288 4.640 0.000 0.000 0.218 70 D C 1.688 177.932 176.300 -0.092 0.000 1.637 70 D CA 2.995 56.947 54.000 -0.081 0.000 0.824 70 D CB -0.258 40.520 40.800 -0.036 0.000 0.855 70 D HN 0.863 nan 8.370 nan 0.000 0.741 71 E N -0.848 119.314 120.200 -0.063 0.000 3.033 71 E HA -0.065 4.285 4.350 0.000 0.000 0.420 71 E C 1.694 178.255 176.600 -0.065 0.000 0.478 71 E CA 0.195 56.564 56.400 -0.053 0.000 2.555 71 E CB -0.705 28.975 29.700 -0.033 0.000 1.927 71 E HN 0.077 nan 8.360 nan 0.000 0.499 72 N N -0.067 118.604 118.700 -0.048 0.000 2.269 72 N HA -0.206 4.534 4.740 0.000 0.000 0.199 72 N C 1.627 177.099 175.510 -0.064 0.000 0.984 72 N CA 1.503 54.526 53.050 -0.046 0.000 0.910 72 N CB -0.216 38.250 38.487 -0.035 0.000 1.002 72 N HN 0.191 nan 8.380 nan 0.000 0.465 73 V N -0.522 119.339 119.914 -0.088 0.000 2.719 73 V HA -0.152 3.968 4.120 0.000 0.000 0.252 73 V C 2.262 178.242 176.094 -0.189 0.000 1.065 73 V CA 1.774 63.998 62.300 -0.126 0.000 1.086 73 V CB -0.993 30.744 31.823 -0.143 0.000 0.700 73 V HN 0.574 nan 8.190 nan 0.000 0.467 74 T N -0.713 113.733 114.554 -0.179 0.000 2.778 74 T HA -0.273 4.077 4.350 0.000 0.000 0.269 74 T C 1.834 176.476 174.700 -0.098 0.000 1.050 74 T CA 1.877 63.877 62.100 -0.167 0.000 1.137 74 T CB -0.450 68.371 68.868 -0.080 0.000 0.860 74 T HN 0.446 nan 8.240 nan 0.000 0.468 75 L N -0.306 120.874 121.223 -0.073 0.000 2.492 75 L HA 0.337 4.677 4.340 0.000 0.000 0.223 75 L C 2.057 178.898 176.870 -0.048 0.000 1.132 75 L CA 0.383 55.196 54.840 -0.046 0.000 0.850 75 L CB -0.213 41.826 42.059 -0.034 0.000 0.966 75 L HN 0.242 nan 8.230 nan 0.000 0.454 76 L N 0.250 121.428 121.223 -0.074 0.000 2.551 76 L HA 0.070 4.410 4.340 0.000 0.000 0.228 76 L C 2.277 179.114 176.870 -0.054 0.000 1.153 76 L CA 1.351 56.152 54.840 -0.064 0.000 0.851 76 L CB -0.505 41.505 42.059 -0.081 0.000 0.959 76 L HN 0.205 nan 8.230 nan 0.000 0.451 77 A N -0.447 122.338 122.820 -0.059 0.000 2.216 77 A HA 0.070 4.390 4.320 0.000 0.000 0.214 77 A C 2.227 179.818 177.584 0.012 0.000 1.160 77 A CA 0.970 53.004 52.037 -0.004 0.000 0.725 77 A CB -0.802 18.216 19.000 0.030 0.000 0.784 77 A HN 0.497 nan 8.150 nan 0.000 0.472 78 A N -1.166 121.652 122.820 -0.003 0.000 2.239 78 A HA 0.195 4.515 4.320 0.000 0.000 0.209 78 A C 1.154 178.741 177.584 0.004 0.000 1.171 78 A CA 1.358 53.396 52.037 0.001 0.000 0.768 78 A CB -0.245 18.753 19.000 -0.004 0.000 0.790 78 A HN 0.539 nan 8.150 nan 0.000 0.478 79 D N -1.807 118.596 120.400 0.006 0.000 4.269 79 D HA 0.068 4.708 4.640 0.000 0.000 0.211 79 D C -0.669 175.642 176.300 0.019 0.000 1.635 79 D CA -0.379 53.626 54.000 0.009 0.000 1.197 79 D CB -0.310 40.492 40.800 0.003 0.000 1.592 79 D HN -0.100 nan 8.370 nan 0.000 0.558 80 D N 0.554 120.964 120.400 0.018 0.000 2.652 80 D HA 0.086 4.726 4.640 0.000 0.000 0.247 80 D C 0.297 176.625 176.300 0.046 0.000 1.232 80 D CA 0.241 54.259 54.000 0.029 0.000 0.863 80 D CB 0.170 40.985 40.800 0.024 0.000 1.023 80 D HN -0.062 nan 8.370 nan 0.000 0.474 81 V N 0.678 120.625 119.914 0.055 0.000 3.189 81 V HA 0.185 4.305 4.120 0.000 0.000 0.366 81 V C 1.248 177.512 176.094 0.283 0.000 1.313 81 V CA 0.074 62.435 62.300 0.102 0.000 1.302 81 V CB 0.177 31.996 31.823 -0.007 0.000 1.260 81 V HN 0.193 nan 8.190 nan 0.000 0.484 82 A N -0.064 122.851 122.820 0.158 0.000 2.453 82 A HA 0.368 4.688 4.320 0.000 0.000 0.225 82 A C 0.981 178.584 177.584 0.032 0.000 2.127 82 A CA 0.124 52.214 52.037 0.088 0.000 0.864 82 A CB 0.072 19.096 19.000 0.040 0.000 1.440 82 A HN 0.439 nan 8.150 nan 0.000 0.566 93 V N 5.186 125.125 119.914 0.043 0.000 2.055 93 V HA 0.188 4.308 4.120 0.000 0.000 0.248 93 V C 1.101 177.216 176.094 0.034 0.000 1.476 93 V CA -0.291 62.031 62.300 0.037 0.000 1.417 93 V CB -1.123 30.719 31.823 0.031 0.000 1.465 93 V HN 0.317 nan 8.190 nan 0.000 0.502 94 R N 1.883 122.404 120.500 0.035 0.000 3.020 94 R HA 0.311 4.651 4.340 0.000 0.000 0.289 94 R C 0.899 177.222 176.300 0.038 0.000 1.102 94 R CA 0.360 56.478 56.100 0.029 0.000 1.200 94 R CB -0.003 30.313 30.300 0.027 0.000 1.177 94 R HN 0.633 nan 8.270 nan 0.000 0.560 95 D N -2.340 118.080 120.400 0.034 0.000 4.371 95 D HA -0.114 4.526 4.640 0.000 0.000 0.100 95 D C -0.246 176.062 176.300 0.014 0.000 0.414 95 D CA 0.635 54.655 54.000 0.033 0.000 0.595 95 D CB -1.400 39.420 40.800 0.033 0.000 1.610 95 D HN 0.415 nan 8.370 nan 0.000 0.104 101 D N 1.565 121.947 120.400 -0.031 0.000 2.684 101 D HA 0.389 5.029 4.640 0.000 0.000 0.233 101 D C -1.437 174.844 176.300 -0.031 0.000 1.374 101 D CA 1.156 55.138 54.000 -0.030 0.000 0.906 101 D CB 0.278 41.063 40.800 -0.024 0.000 1.526 101 D HN 0.625 nan 8.370 nan 0.000 0.518 102 D N 1.606 121.983 120.400 -0.039 0.000 3.046 102 D HA 0.370 5.010 4.640 0.000 0.000 0.203 102 D C -0.304 175.969 176.300 -0.044 0.000 1.192 102 D CA 0.474 54.452 54.000 -0.037 0.000 0.620 102 D CB -1.521 39.263 40.800 -0.026 0.000 0.460 102 D HN 1.144 nan 8.370 nan 0.000 0.222 103 A N 1.393 124.174 122.820 -0.066 0.000 2.320 103 A HA 0.459 4.779 4.320 0.000 0.000 0.282 103 A C -1.813 175.663 177.584 -0.179 0.000 1.009 103 A CA -0.055 51.931 52.037 -0.086 0.000 0.518 103 A CB -0.445 18.524 19.000 -0.052 0.000 1.665 103 A HN 0.851 nan 8.150 nan 0.000 0.751 104 D N -1.310 118.933 120.400 -0.262 0.000 2.127 104 D HA 0.480 5.120 4.640 0.000 0.000 0.167 104 D C -1.681 174.107 176.300 -0.853 0.000 1.210 104 D CA 0.873 54.480 54.000 -0.657 0.000 0.976 104 D CB 0.076 40.378 40.800 -0.831 0.000 1.975 104 D HN 1.370 nan 8.370 nan 0.000 0.527 105 Y N -1.308 118.993 120.300 0.001 0.000 2.948 105 Y HA -0.199 4.351 4.550 0.000 0.000 0.055 105 Y C 0.570 176.466 175.900 -0.007 0.000 2.396 105 Y CA -0.939 57.157 58.100 -0.007 0.000 1.142 105 Y CB -1.538 36.915 38.460 -0.012 0.000 1.852 105 Y HN 0.209 nan 8.280 nan 0.000 0.283 106 V N 0.171 120.146 119.914 0.102 0.000 2.509 106 V HA 0.300 4.420 4.120 0.000 0.000 0.297 106 V C 0.225 176.348 176.094 0.047 0.000 1.014 106 V CA -0.173 62.174 62.300 0.078 0.000 1.127 106 V CB 1.005 32.883 31.823 0.090 0.000 0.925 106 V HN 0.482 nan 8.190 nan 0.000 0.480 107 K N 3.756 124.208 120.400 0.086 0.000 2.435 107 K HA 0.809 5.129 4.320 0.000 0.000 0.251 107 K C -1.548 175.230 176.600 0.296 0.000 0.954 107 K CA -0.986 55.340 56.287 0.065 0.000 0.820 107 K CB 2.818 35.343 32.500 0.043 0.000 1.292 107 K HN 0.504 nan 8.250 nan 0.000 0.436 108 V N 2.950 123.242 119.914 0.630 0.000 2.378 108 V HA 0.221 4.341 4.120 0.000 0.000 0.288 108 V C -0.601 175.687 176.094 0.324 0.000 1.016 108 V CA -0.966 61.763 62.300 0.715 0.000 0.840 108 V CB 1.369 33.651 31.823 0.765 0.000 0.994 108 V HN 0.553 nan 8.190 nan 0.000 0.431 109 L N 4.949 126.260 121.223 0.147 0.000 2.305 109 L HA 0.608 4.948 4.340 0.000 0.000 0.281 109 L C 1.124 178.020 176.870 0.043 0.000 1.085 109 L CA 0.737 55.629 54.840 0.086 0.000 0.813 109 L CB 1.022 43.114 42.059 0.056 0.000 1.157 109 L HN 0.704 nan 8.230 nan 0.000 0.436 110 G N 4.645 113.470 108.800 0.042 0.000 2.529 110 G HA2 0.106 4.066 3.960 0.000 0.000 0.167 110 G HA3 0.106 4.066 3.960 0.000 0.000 0.167 110 G C 0.436 175.338 174.900 0.003 0.000 1.615 110 G CA 0.678 45.788 45.100 0.017 0.000 0.885 110 G HN 1.411 nan 8.290 nan 0.000 0.394 111 A N -2.246 120.577 122.820 0.006 0.000 2.540 111 A HA 0.412 4.732 4.320 0.000 0.000 0.325 111 A C 1.536 179.116 177.584 -0.006 0.000 1.952 111 A CA 1.847 53.885 52.037 0.001 0.000 2.090 111 A CB -1.042 17.961 19.000 0.004 0.000 1.200 111 A HN 2.924 nan 8.150 nan 0.000 0.511 112 G N 0.818 109.614 108.800 -0.007 0.000 2.466 112 G HA2 0.360 4.320 3.960 0.000 0.000 0.218 112 G HA3 0.360 4.320 3.960 0.000 0.000 0.218 112 G C -0.635 174.258 174.900 -0.012 0.000 1.237 112 G CA 0.674 45.768 45.100 -0.010 0.000 0.954 112 G HN 2.178 nan 8.290 nan 0.000 0.580 113 Q N -0.322 119.469 119.800 -0.016 0.000 3.345 113 Q HA 0.568 4.908 4.340 0.000 0.000 0.204 113 Q C 0.378 176.366 176.000 -0.019 0.000 0.847 113 Q CA -0.072 55.722 55.803 -0.015 0.000 0.780 113 Q CB 1.086 29.819 28.738 -0.009 0.000 1.426 113 Q HN 1.308 nan 8.270 nan 0.000 0.460 114 V N 1.535 121.431 119.914 -0.031 0.000 3.302 114 V HA -0.218 3.902 4.120 0.000 0.000 0.236 114 V C 0.826 176.910 176.094 -0.016 0.000 1.739 114 V CA 0.980 63.257 62.300 -0.039 0.000 1.576 114 V CB -0.066 31.728 31.823 -0.048 0.000 1.095 114 V HN 0.878 nan 8.190 nan 0.000 0.522 115 R N -1.129 119.369 120.500 -0.003 0.000 3.718 115 R HA 0.200 4.540 4.340 0.000 0.000 0.260 115 R C 0.317 176.668 176.300 0.084 0.000 0.880 115 R CA -0.371 55.745 56.100 0.027 0.000 0.753 115 R CB -0.392 29.928 30.300 0.033 0.000 1.737 115 R HN 0.790 nan 8.270 nan 0.000 0.442 116 H N 1.306 120.359 119.070 -0.028 0.000 2.893 116 H HA -0.195 4.361 4.556 0.000 0.000 0.298 116 H C -0.858 174.456 175.328 -0.024 0.000 1.083 116 H CA 1.553 57.586 56.048 -0.024 0.000 1.176 116 H CB -0.781 28.965 29.762 -0.025 0.000 1.339 116 H HN 0.442 nan 8.280 nan 0.000 0.358 117 E N -0.308 119.894 120.200 0.002 0.000 0.756 117 E HA -0.159 4.191 4.350 0.000 0.000 0.359 117 E C -1.104 175.503 176.600 0.011 0.000 1.101 117 E CA 1.630 58.021 56.400 -0.016 0.000 1.353 117 E CB -0.475 29.195 29.700 -0.050 0.000 0.362 117 E HN 0.483 nan 8.360 nan 0.000 0.361 118 L N 2.571 123.808 121.223 0.023 0.000 2.591 118 L HA 0.418 4.758 4.340 0.000 0.000 0.257 118 L C -0.107 176.773 176.870 0.015 0.000 0.935 118 L CA -0.758 54.106 54.840 0.040 0.000 0.873 118 L CB 2.062 44.173 42.059 0.087 0.000 1.397 118 L HN 0.507 nan 8.230 nan 0.000 0.414 119 T N 0.392 114.961 114.554 0.024 0.000 2.806 119 T HA 0.556 4.906 4.350 0.000 0.000 0.290 119 T C -0.490 174.236 174.700 0.042 0.000 0.966 119 T CA -0.601 61.516 62.100 0.029 0.000 1.060 119 T CB 1.852 70.739 68.868 0.032 0.000 0.927 119 T HN 0.368 nan 8.240 nan 0.000 0.485 120 L N 4.823 126.084 121.223 0.063 0.000 2.319 120 L HA 0.489 4.829 4.340 0.000 0.000 0.281 120 L C -0.455 176.508 176.870 0.155 0.000 1.005 120 L CA -1.014 53.888 54.840 0.103 0.000 0.828 120 L CB 0.920 43.037 42.059 0.096 0.000 1.227 120 L HN 0.827 nan 8.230 nan 0.000 0.415 121 I N 5.649 126.285 120.570 0.110 0.000 2.278 121 I HA 0.295 4.465 4.170 0.000 0.000 0.300 121 I C 0.512 176.690 176.117 0.100 0.000 1.174 121 I CA 0.127 61.482 61.300 0.092 0.000 1.347 121 I CB 0.247 38.282 38.000 0.059 0.000 1.473 121 I HN 0.735 nan 8.210 nan 0.000 0.595 122 A N 4.254 127.141 122.820 0.111 0.000 2.583 122 A HA 0.498 4.818 4.320 0.000 0.000 0.299 122 A C -0.086 177.449 177.584 -0.080 0.000 1.258 122 A CA -0.528 51.543 52.037 0.057 0.000 0.682 122 A CB 0.736 19.837 19.000 0.168 0.000 1.332 122 A HN 0.424 nan 8.150 nan 0.000 0.485 123 D N 0.103 120.400 120.400 -0.171 0.000 2.087 123 D HA 0.230 4.870 4.640 0.000 0.000 0.201 123 D C -0.083 175.964 176.300 -0.422 0.000 0.980 123 D CA 2.054 55.920 54.000 -0.222 0.000 0.849 123 D CB 0.060 40.765 40.800 -0.159 0.000 1.001 123 D HN 0.531 nan 8.370 nan 0.000 0.452 124 D N -2.671 117.230 120.400 -0.831 0.000 3.485 124 D HA 0.401 5.041 4.640 0.000 0.000 0.358 124 D C -0.916 174.319 176.300 -1.774 0.000 1.487 124 D CA -0.509 52.836 54.000 -1.092 0.000 0.922 124 D CB 0.703 41.259 40.800 -0.407 0.000 1.479 124 D HN 0.081 nan 8.370 nan 0.000 0.567 125 F N -0.679 119.278 119.950 0.012 0.000 3.194 125 F HA 0.363 4.890 4.527 -0.000 0.000 0.327 125 F C 0.313 176.118 175.800 0.009 0.000 1.141 125 F CA -1.107 56.900 58.000 0.011 0.000 0.862 125 F CB 0.578 39.584 39.000 0.011 0.000 1.447 125 F HN 0.243 nan 8.300 nan 0.000 0.479 126 S N 0.106 115.940 115.700 0.223 0.000 2.632 126 S HA 0.347 4.817 4.470 0.000 0.000 0.267 126 S C 0.590 175.251 174.600 0.101 0.000 1.193 126 S CA -0.407 57.862 58.200 0.116 0.000 1.003 126 S CB 0.837 64.087 63.200 0.084 0.000 1.073 126 S HN 0.572 nan 8.310 nan 0.000 0.553 127 E N 1.092 121.330 120.200 0.063 0.000 1.977 127 E HA 0.026 4.376 4.350 0.000 0.000 0.201 127 E C 2.222 178.848 176.600 0.044 0.000 0.976 127 E CA 1.386 57.815 56.400 0.049 0.000 0.868 127 E CB -1.580 28.140 29.700 0.033 0.000 0.816 127 E HN 0.805 nan 8.360 nan 0.000 0.522 128 G N 1.831 110.649 108.800 0.030 0.000 2.833 128 G HA2 -0.383 3.577 3.960 0.000 0.000 0.226 128 G HA3 -0.383 3.577 3.960 0.000 0.000 0.226 128 G C 1.518 176.427 174.900 0.014 0.000 1.228 128 G CA 3.058 48.169 45.100 0.018 0.000 0.779 128 G HN 0.515 nan 8.290 nan 0.000 0.651 129 A N 0.734 123.562 122.820 0.014 0.000 2.428 129 A HA -0.357 3.963 4.320 0.000 0.000 0.232 129 A C 2.290 179.861 177.584 -0.021 0.000 1.624 129 A CA 3.291 55.321 52.037 -0.013 0.000 0.985 129 A CB -1.228 17.782 19.000 0.016 0.000 0.733 129 A HN 0.540 nan 8.150 nan 0.000 0.525 130 R N -0.357 120.161 120.500 0.030 0.000 2.234 130 R HA -0.289 4.051 4.340 0.000 0.000 0.262 130 R C 2.039 178.351 176.300 0.019 0.000 1.150 130 R CA 2.186 58.319 56.100 0.056 0.000 0.981 130 R CB -0.795 29.588 30.300 0.138 0.000 0.899 130 R HN 0.846 nan 8.270 nan 0.000 0.458 131 E N 0.741 120.952 120.200 0.019 0.000 1.984 131 E HA -0.192 4.158 4.350 0.000 0.000 0.203 131 E C 1.754 178.350 176.600 -0.007 0.000 0.998 131 E CA 1.179 57.584 56.400 0.009 0.000 0.865 131 E CB -0.127 29.579 29.700 0.011 0.000 0.806 131 E HN 0.069 nan 8.360 nan 0.000 0.504 132 K N 0.618 121.011 120.400 -0.012 0.000 2.097 132 K HA -0.286 4.034 4.320 0.000 0.000 0.223 132 K C 2.076 178.657 176.600 -0.031 0.000 1.049 132 K CA 1.692 57.967 56.287 -0.021 0.000 0.956 132 K CB -1.582 30.902 32.500 -0.028 0.000 0.746 132 K HN 0.088 nan 8.250 nan 0.000 0.461 133 V N 1.110 120.993 119.914 -0.051 0.000 2.241 133 V HA -0.414 3.706 4.120 0.000 0.000 0.256 133 V C 2.037 178.112 176.094 -0.031 0.000 1.060 133 V CA 2.597 64.859 62.300 -0.063 0.000 1.065 133 V CB -0.742 31.037 31.823 -0.074 0.000 0.685 133 V HN 0.471 nan 8.190 nan 0.000 0.467 134 E N 0.404 120.595 120.200 -0.015 0.000 2.253 134 E HA -0.257 4.093 4.350 0.000 0.000 0.202 134 E C 2.230 178.825 176.600 -0.009 0.000 1.014 134 E CA 1.123 57.520 56.400 -0.006 0.000 0.823 134 E CB -0.651 29.050 29.700 0.002 0.000 0.736 134 E HN 0.748 nan 8.360 nan 0.000 0.478 135 G N 1.176 109.969 108.800 -0.013 0.000 2.505 135 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 135 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 135 G C 0.775 175.668 174.900 -0.012 0.000 1.145 135 G CA 0.982 46.075 45.100 -0.012 0.000 0.761 135 G HN 0.416 nan 8.290 nan 0.000 0.571 136 A N -1.756 121.055 122.820 -0.015 0.000 3.024 136 A HA 0.624 4.944 4.320 0.000 0.000 0.251 136 A C 0.107 177.681 177.584 -0.016 0.000 1.267 136 A CA 0.590 52.618 52.037 -0.015 0.000 1.050 136 A CB -0.163 18.828 19.000 -0.016 0.000 1.400 136 A HN 1.714 nan 8.150 nan 0.000 0.756 137 G N -0.852 107.939 108.800 -0.015 0.000 2.325 137 G HA2 0.703 4.663 3.960 0.000 0.000 0.295 137 G HA3 0.703 4.663 3.960 0.000 0.000 0.295 137 G C -0.114 174.781 174.900 -0.008 0.000 1.274 137 G CA 0.383 45.475 45.100 -0.013 0.000 0.857 137 G HN 1.411 nan 8.290 nan 0.000 0.499 138 G N -1.281 107.516 108.800 -0.004 0.000 3.175 138 G HA2 0.843 4.803 3.960 0.000 0.000 0.255 138 G HA3 0.843 4.803 3.960 0.000 0.000 0.255 138 G C -0.363 174.549 174.900 0.021 0.000 1.352 138 G CA 0.348 45.455 45.100 0.012 0.000 1.037 138 G HN 1.990 nan 8.290 nan 0.000 0.556 139 S N -1.363 114.372 115.700 0.058 0.000 2.392 139 S HA 0.454 4.924 4.470 0.000 0.000 0.246 139 S C -1.333 173.346 174.600 0.132 0.000 0.999 139 S CA -0.604 57.671 58.200 0.125 0.000 1.059 139 S CB 0.972 64.268 63.200 0.160 0.000 1.194 139 S HN 0.683 nan 8.310 nan 0.000 0.421 140 V N 3.309 123.306 119.914 0.137 0.000 2.483 140 V HA 0.666 4.786 4.120 0.000 0.000 0.295 140 V C -0.206 175.945 176.094 0.095 0.000 1.035 140 V CA -0.513 61.845 62.300 0.096 0.000 0.896 140 V CB 1.685 33.550 31.823 0.070 0.000 0.986 140 V HN 0.979 nan 8.190 nan 0.000 0.447 141 E N 4.012 124.240 120.200 0.047 0.000 2.227 141 E HA 0.618 4.968 4.350 0.000 0.000 0.268 141 E C -0.285 176.316 176.600 0.002 0.000 0.990 141 E CA -0.774 55.627 56.400 0.002 0.000 0.856 141 E CB 0.906 30.593 29.700 -0.021 0.000 1.159 141 E HN 0.424 nan 8.360 nan 0.000 0.401 142 L N 1.160 122.373 121.223 -0.016 0.000 2.425 142 L HA 0.037 4.377 4.340 0.000 0.000 0.225 142 L C 1.392 178.259 176.870 -0.005 0.000 1.222 142 L CA 0.710 55.547 54.840 -0.005 0.000 0.832 142 L CB -0.013 42.040 42.059 -0.010 0.000 1.238 142 L HN 1.073 nan 8.230 nan 0.000 0.533 143 T N -1.014 113.540 114.554 -0.001 0.000 1.662 143 T HA -0.337 4.013 4.350 0.000 0.000 0.104 143 T C 0.128 174.826 174.700 -0.003 0.000 1.897 143 T CA 1.673 63.772 62.100 -0.002 0.000 0.820 143 T CB -0.806 68.058 68.868 -0.006 0.000 0.791 143 T HN 0.623 nan 8.240 nan 0.000 0.391 144 D N 2.329 122.724 120.400 -0.008 0.000 2.391 144 D HA 0.733 5.373 4.640 0.000 0.000 0.245 144 D C -0.463 175.830 176.300 -0.012 0.000 1.069 144 D CA -0.430 53.566 54.000 -0.007 0.000 0.831 144 D CB 1.697 42.493 40.800 -0.007 0.000 1.204 144 D HN 0.395 nan 8.370 nan 0.000 0.503 145 L N 0.000 121.218 121.223 -0.009 0.000 2.949 145 L HA 0.000 4.340 4.340 0.000 0.000 0.249 145 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 145 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502