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 2v1s_1_F DATA FIRST_RESID 63 DATA SEQUENCE AEAVQKFFLE EIQLGEELLA QGDYEKGVDH LTNAIAVCGQ PQQLLQVLQQ DATA SEQUENCE TLPPPVFQML LTKL 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.601 177.584 0.028 0.000 1.274 63 A CA 0.000 52.048 52.037 0.018 0.000 0.836 63 A CB 0.000 19.006 19.000 0.010 0.000 0.831 64 E N 1.027 121.243 120.200 0.027 0.000 2.204 64 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 64 E C 2.133 178.768 176.600 0.059 0.000 0.989 64 E CA 1.250 57.673 56.400 0.038 0.000 0.824 64 E CB -0.237 29.481 29.700 0.029 0.000 0.756 64 E HN 0.593 nan 8.360 nan 0.000 0.477 65 A N 1.054 123.906 122.820 0.054 0.000 1.858 65 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 65 A C 2.598 180.255 177.584 0.120 0.000 1.190 65 A CA 1.349 53.428 52.037 0.070 0.000 0.617 65 A CB -0.716 18.306 19.000 0.035 0.000 0.827 65 A HN 0.122 nan 8.150 nan 0.000 0.443 66 V N -0.072 119.905 119.914 0.106 0.000 2.343 66 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 66 V C 2.669 178.900 176.094 0.228 0.000 1.051 66 V CA 2.355 64.756 62.300 0.169 0.000 1.036 66 V CB -0.998 30.888 31.823 0.104 0.000 0.654 66 V HN 0.643 nan 8.190 nan 0.000 0.451 67 Q N -0.196 119.687 119.800 0.138 0.000 2.061 67 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 67 Q C 2.408 178.519 176.000 0.184 0.000 0.984 67 Q CA 2.051 57.930 55.803 0.126 0.000 0.846 67 Q CB -0.284 28.489 28.738 0.058 0.000 0.902 67 Q HN 0.577 nan 8.270 nan 0.000 0.421 68 K N 0.146 120.641 120.400 0.159 0.000 2.057 68 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 68 K C 1.899 178.607 176.600 0.180 0.000 1.049 68 K CA 1.280 57.654 56.287 0.144 0.000 0.931 68 K CB -0.203 32.367 32.500 0.117 0.000 0.714 68 K HN 0.174 nan 8.250 nan 0.000 0.440 69 F N 0.605 120.608 119.950 0.088 0.000 2.134 69 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 69 F C 1.960 177.818 175.800 0.098 0.000 1.097 69 F CA 1.425 59.472 58.000 0.078 0.000 1.264 69 F CB -0.345 38.703 39.000 0.080 0.000 1.001 69 F HN 0.086 nan 8.300 nan 0.000 0.479 70 F N 0.497 120.450 119.950 0.005 0.000 2.095 70 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 70 F C 2.172 177.887 175.800 -0.142 0.000 1.104 70 F CA 1.660 59.606 58.000 -0.091 0.000 1.232 70 F CB -0.551 38.468 39.000 0.032 0.000 0.987 70 F HN 0.040 nan 8.300 nan 0.000 0.475 71 L N 0.541 121.812 121.223 0.079 0.000 2.017 71 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 71 L C 2.185 178.952 176.870 -0.172 0.000 1.073 71 L CA 2.164 56.994 54.840 -0.016 0.000 0.745 71 L CB -0.899 41.212 42.059 0.086 0.000 0.894 71 L HN 0.281 nan 8.230 nan 0.000 0.432 72 E N -0.401 119.696 120.200 -0.171 0.000 2.097 72 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 72 E C 1.977 178.373 176.600 -0.339 0.000 1.000 72 E CA 1.528 57.800 56.400 -0.214 0.000 0.804 72 E CB 0.047 29.646 29.700 -0.169 0.000 0.740 72 E HN 0.489 nan 8.360 nan 0.000 0.454 73 E N 0.358 120.263 120.200 -0.492 0.000 2.107 73 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 73 E C 2.194 178.561 176.600 -0.389 0.000 0.982 73 E CA 0.506 56.608 56.400 -0.496 0.000 0.809 73 E CB -0.069 29.239 29.700 -0.652 0.000 0.756 73 E HN 0.282 nan 8.360 nan 0.000 0.459 74 I N 1.551 121.846 120.570 -0.458 0.000 2.127 74 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 74 I C 2.425 178.412 176.117 -0.217 0.000 1.075 74 I CA 1.408 62.496 61.300 -0.354 0.000 1.334 74 I CB -1.053 36.708 38.000 -0.398 0.000 1.040 74 I HN 0.183 nan 8.210 nan 0.000 0.405 75 Q N 0.259 119.936 119.800 -0.205 0.000 2.061 75 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 75 Q C 2.453 178.353 176.000 -0.168 0.000 0.984 75 Q CA 1.341 57.054 55.803 -0.149 0.000 0.846 75 Q CB -0.162 28.499 28.738 -0.128 0.000 0.902 75 Q HN 0.471 nan 8.270 nan 0.000 0.421 76 L N -0.161 120.904 121.223 -0.263 0.000 2.046 76 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 76 L C 2.370 179.106 176.870 -0.223 0.000 1.077 76 L CA 1.136 55.764 54.840 -0.354 0.000 0.747 76 L CB -0.728 40.860 42.059 -0.785 0.000 0.896 76 L HN 0.359 nan 8.230 nan 0.000 0.432 77 G N -0.507 108.205 108.800 -0.147 0.000 2.433 77 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 77 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 77 G C 1.425 176.329 174.900 0.006 0.000 1.186 77 G CA 1.018 46.125 45.100 0.012 0.000 0.779 77 G HN 0.338 nan 8.290 nan 0.000 0.543 78 E N 1.375 121.555 120.200 -0.033 0.000 2.015 78 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 78 E C 2.505 179.099 176.600 -0.010 0.000 0.991 78 E CA 1.820 58.213 56.400 -0.012 0.000 0.802 78 E CB -0.619 29.063 29.700 -0.029 0.000 0.759 78 E HN 0.669 nan 8.360 nan 0.000 0.447 79 E N 0.504 120.682 120.200 -0.036 0.000 2.118 79 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 79 E C 2.375 178.962 176.600 -0.022 0.000 0.992 79 E CA 1.438 57.818 56.400 -0.033 0.000 0.804 79 E CB -0.605 29.064 29.700 -0.051 0.000 0.741 79 E HN 0.431 nan 8.360 nan 0.000 0.458 80 L N 0.026 121.240 121.223 -0.015 0.000 2.044 80 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 80 L C 2.362 179.238 176.870 0.010 0.000 1.075 80 L CA 0.667 55.509 54.840 0.003 0.000 0.747 80 L CB -0.177 41.909 42.059 0.044 0.000 0.903 80 L HN 0.160 nan 8.230 nan 0.000 0.435 81 L N 0.471 121.725 121.223 0.051 0.000 1.997 81 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 81 L C 2.831 179.728 176.870 0.046 0.000 1.074 81 L CA 2.240 57.141 54.840 0.102 0.000 0.763 81 L CB -1.522 40.620 42.059 0.139 0.000 0.890 81 L HN 0.374 nan 8.230 nan 0.000 0.434 82 A N -0.684 122.152 122.820 0.026 0.000 1.978 82 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 82 A C 1.892 179.461 177.584 -0.025 0.000 1.170 82 A CA 1.668 53.710 52.037 0.009 0.000 0.636 82 A CB -0.678 18.324 19.000 0.003 0.000 0.810 82 A HN 0.714 nan 8.150 nan 0.000 0.448 83 Q N -0.933 118.840 119.800 -0.044 0.000 2.225 83 Q HA 0.419 4.759 4.340 -0.000 0.000 0.222 83 Q C 0.871 176.793 176.000 -0.130 0.000 0.887 83 Q CA 0.328 56.091 55.803 -0.068 0.000 0.958 83 Q CB -0.596 28.112 28.738 -0.050 0.000 1.058 83 Q HN 0.832 nan 8.270 nan 0.000 0.459 84 G N 1.922 110.595 108.800 -0.212 0.000 2.531 84 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.274 84 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.274 84 G C -0.444 174.230 174.900 -0.377 0.000 1.159 84 G CA -0.167 44.649 45.100 -0.474 0.000 0.969 84 G HN 0.578 nan 8.290 nan 0.000 0.554 85 D N -1.362 118.851 120.400 -0.311 0.000 2.803 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 85 D C 0.762 177.039 176.300 -0.039 0.000 1.182 85 D CA 1.365 55.286 54.000 -0.132 0.000 0.726 85 D CB -1.094 39.672 40.800 -0.057 0.000 0.987 85 D HN 0.544 nan 8.370 nan 0.000 0.412 86 Y N -0.028 120.278 120.300 0.009 0.000 2.242 86 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 86 Y C 2.440 178.340 175.900 0.000 0.000 1.137 86 Y CA 1.406 59.511 58.100 0.009 0.000 1.181 86 Y CB -0.083 38.382 38.460 0.009 0.000 0.989 86 Y HN 0.333 nan 8.280 nan 0.000 0.527 87 E N 0.378 120.665 120.200 0.145 0.000 2.047 87 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 87 E C 1.880 178.492 176.600 0.021 0.000 0.987 87 E CA 1.193 57.632 56.400 0.065 0.000 0.799 87 E CB 0.101 29.823 29.700 0.036 0.000 0.752 87 E HN 0.414 nan 8.360 nan 0.000 0.449 88 K N -0.505 119.906 120.400 0.017 0.000 2.103 88 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 88 K C 2.179 178.780 176.600 0.002 0.000 1.052 88 K CA 0.926 57.193 56.287 -0.034 0.000 0.945 88 K CB -0.129 32.374 32.500 0.006 0.000 0.722 88 K HN 0.139 nan 8.250 nan 0.000 0.443 89 G N 1.318 110.179 108.800 0.102 0.000 2.408 89 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 89 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 89 G C 1.589 176.548 174.900 0.099 0.000 1.150 89 G CA 0.406 45.597 45.100 0.152 0.000 0.776 89 G HN 0.070 nan 8.290 nan 0.000 0.542 90 V N 1.212 121.162 119.914 0.060 0.000 2.515 90 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 90 V C 2.425 178.506 176.094 -0.022 0.000 1.058 90 V CA 1.884 64.196 62.300 0.020 0.000 1.064 90 V CB -0.229 31.599 31.823 0.008 0.000 0.675 90 V HN 0.284 nan 8.190 nan 0.000 0.461 91 D N -1.153 119.205 120.400 -0.071 0.000 2.144 91 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 91 D C 2.083 178.296 176.300 -0.145 0.000 0.978 91 D CA 1.114 55.036 54.000 -0.130 0.000 0.833 91 D CB -0.213 40.468 40.800 -0.199 0.000 0.961 91 D HN 0.484 nan 8.370 nan 0.000 0.470 92 H N 0.689 119.739 119.070 -0.034 0.000 2.321 92 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 92 H C 2.515 177.772 175.328 -0.119 0.000 1.087 92 H CA 0.598 56.596 56.048 -0.084 0.000 1.319 92 H CB -0.381 29.321 29.762 -0.100 0.000 1.379 92 H HN 0.161 nan 8.280 nan 0.000 0.501 93 L N 0.102 121.343 121.223 0.029 0.000 2.083 93 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 93 L C 2.560 179.417 176.870 -0.021 0.000 1.083 93 L CA 1.367 56.189 54.840 -0.030 0.000 0.752 93 L CB -0.620 41.438 42.059 -0.002 0.000 0.899 93 L HN 0.217 nan 8.230 nan 0.000 0.433 94 T N -0.523 114.027 114.554 -0.008 0.000 2.746 94 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 94 T C 1.718 176.443 174.700 0.040 0.000 1.039 94 T CA 1.291 63.393 62.100 0.004 0.000 1.142 94 T CB -0.231 68.629 68.868 -0.015 0.000 0.866 94 T HN 0.296 nan 8.240 nan 0.000 0.444 95 N N 1.456 120.186 118.700 0.050 0.000 2.104 95 N HA -0.025 4.715 4.740 -0.000 0.000 0.190 95 N C 2.056 177.655 175.510 0.147 0.000 1.024 95 N CA 1.351 54.486 53.050 0.142 0.000 0.853 95 N CB -0.549 38.054 38.487 0.194 0.000 1.008 95 N HN 0.440 nan 8.380 nan 0.000 0.424 96 A N 0.902 123.708 122.820 -0.023 0.000 1.898 96 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 96 A C 2.341 180.047 177.584 0.204 0.000 1.181 96 A CA 0.762 52.746 52.037 -0.089 0.000 0.620 96 A CB -0.597 18.074 19.000 -0.549 0.000 0.819 96 A HN 0.199 nan 8.150 nan 0.000 0.442 97 I N 0.008 120.659 120.570 0.134 0.000 2.208 97 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 97 I C 2.948 179.160 176.117 0.158 0.000 1.097 97 I CA 1.085 62.483 61.300 0.164 0.000 1.363 97 I CB -0.325 37.730 38.000 0.093 0.000 1.051 97 I HN 0.344 nan 8.210 nan 0.000 0.413 98 A N 0.527 123.430 122.820 0.140 0.000 1.986 98 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 98 A C 2.240 179.912 177.584 0.147 0.000 1.171 98 A CA 2.204 54.317 52.037 0.126 0.000 0.640 98 A CB -1.009 18.062 19.000 0.118 0.000 0.811 98 A HN 0.427 nan 8.150 nan 0.000 0.451 99 V N -3.937 116.111 119.914 0.223 0.000 3.649 99 V HA 0.175 4.295 4.120 -0.000 0.000 0.275 99 V C 0.990 177.174 176.094 0.151 0.000 1.281 99 V CA 0.021 62.446 62.300 0.209 0.000 1.143 99 V CB -1.529 30.486 31.823 0.319 0.000 0.892 99 V HN 0.536 nan 8.190 nan 0.000 0.441 100 C N 2.773 122.164 119.300 0.151 0.000 2.285 100 C HA 0.786 5.246 4.460 -0.000 0.000 0.335 100 C C 1.269 176.284 174.990 0.041 0.000 1.267 100 C CA -0.090 58.967 59.018 0.065 0.000 1.762 100 C CB -0.588 27.222 27.740 0.116 0.000 2.365 100 C HN 0.682 nan 8.230 nan 0.000 0.527 101 G N 5.008 113.811 108.800 0.005 0.000 2.367 101 G HA2 0.409 4.369 3.960 -0.000 0.000 0.280 101 G HA3 0.409 4.369 3.960 -0.000 0.000 0.280 101 G C -0.108 174.795 174.900 0.004 0.000 1.175 101 G CA 0.303 45.406 45.100 0.005 0.000 1.001 101 G HN 1.063 nan 8.290 nan 0.000 0.437 102 Q N 1.165 120.976 119.800 0.017 0.000 2.420 102 Q HA -0.138 4.202 4.340 -0.000 0.000 0.359 102 Q C -1.950 174.067 176.000 0.029 0.000 1.403 102 Q CA 0.375 56.190 55.803 0.021 0.000 0.982 102 Q CB -0.150 28.595 28.738 0.012 0.000 1.137 102 Q HN 0.584 nan 8.270 nan 0.000 0.317 103 P HA -0.089 nan 4.420 nan 0.000 0.253 103 P C 0.406 177.750 177.300 0.074 0.000 1.508 103 P CA 0.141 63.285 63.100 0.074 0.000 0.883 103 P CB 0.430 32.187 31.700 0.096 0.000 1.519 104 Q N -0.186 119.646 119.800 0.054 0.000 2.030 104 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 104 Q C 1.947 177.980 176.000 0.056 0.000 0.986 104 Q CA 1.313 57.148 55.803 0.052 0.000 0.843 104 Q CB -0.988 27.771 28.738 0.035 0.000 0.904 104 Q HN 0.314 nan 8.270 nan 0.000 0.420 105 Q N 0.740 120.569 119.800 0.047 0.000 2.030 105 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 105 Q C 2.181 178.220 176.000 0.065 0.000 0.986 105 Q CA 1.051 56.881 55.803 0.045 0.000 0.843 105 Q CB -0.387 28.373 28.738 0.036 0.000 0.904 105 Q HN 0.326 nan 8.270 nan 0.000 0.420 106 L N 0.513 121.792 121.223 0.093 0.000 2.042 106 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 106 L C 2.255 179.199 176.870 0.123 0.000 1.076 106 L CA 1.386 56.299 54.840 0.122 0.000 0.749 106 L CB -1.009 41.157 42.059 0.178 0.000 0.893 106 L HN 0.207 nan 8.230 nan 0.000 0.432 107 L N -0.552 120.751 121.223 0.133 0.000 1.989 107 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 107 L C 2.648 179.597 176.870 0.132 0.000 1.071 107 L CA 1.935 56.889 54.840 0.190 0.000 0.749 107 L CB -1.236 40.929 42.059 0.177 0.000 0.890 107 L HN 0.512 nan 8.230 nan 0.000 0.431 108 Q N -0.683 119.155 119.800 0.065 0.000 2.047 108 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 108 Q C 2.111 178.090 176.000 -0.035 0.000 1.005 108 Q CA 3.025 58.829 55.803 0.002 0.000 0.866 108 Q CB -0.166 28.578 28.738 0.011 0.000 0.938 108 Q HN 0.365 nan 8.270 nan 0.000 0.414 109 V N 0.835 120.749 119.914 0.002 0.000 2.453 109 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 109 V C 2.333 178.414 176.094 -0.022 0.000 1.048 109 V CA 1.362 63.657 62.300 -0.008 0.000 1.049 109 V CB -0.438 31.397 31.823 0.020 0.000 0.672 109 V HN 0.364 nan 8.190 nan 0.000 0.457 110 L N -0.313 120.922 121.223 0.020 0.000 2.056 110 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 110 L C 2.685 179.477 176.870 -0.131 0.000 1.078 110 L CA 1.435 56.305 54.840 0.051 0.000 0.749 110 L CB -0.698 41.487 42.059 0.209 0.000 0.901 110 L HN 0.324 nan 8.230 nan 0.000 0.433 111 Q N 1.013 120.549 119.800 -0.441 0.000 2.181 111 Q HA -0.270 4.070 4.340 -0.000 0.000 0.205 111 Q C 2.026 177.734 176.000 -0.487 0.000 0.980 111 Q CA 2.333 57.507 55.803 -1.048 0.000 0.862 111 Q CB 0.037 28.178 28.738 -0.995 0.000 0.905 111 Q HN 0.752 nan 8.270 nan 0.000 0.429 112 Q N -1.199 118.446 119.800 -0.258 0.000 2.402 112 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 112 Q C 1.499 177.438 176.000 -0.102 0.000 0.919 112 Q CA 1.365 57.075 55.803 -0.156 0.000 0.923 112 Q CB -0.021 28.655 28.738 -0.105 0.000 1.048 112 Q HN 0.301 nan 8.270 nan 0.000 0.515 113 T N -1.935 112.569 114.554 -0.084 0.000 3.021 113 T HA 0.211 4.561 4.350 -0.000 0.000 0.245 113 T C 0.453 175.135 174.700 -0.030 0.000 1.028 113 T CA -0.313 61.763 62.100 -0.040 0.000 1.139 113 T CB -0.058 68.802 68.868 -0.014 0.000 0.884 113 T HN 0.063 nan 8.240 nan 0.000 0.457 114 L N 3.406 124.610 121.223 -0.033 0.000 2.416 114 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 114 L C -2.323 174.521 176.870 -0.044 0.000 1.161 114 L CA -2.318 52.515 54.840 -0.012 0.000 0.845 114 L CB -0.079 42.015 42.059 0.058 0.000 1.119 114 L HN 0.067 nan 8.230 nan 0.000 0.464 115 P HA 0.030 nan 4.420 nan 0.000 0.261 115 P C -1.935 175.325 177.300 -0.066 0.000 1.183 115 P CA -0.747 62.305 63.100 -0.080 0.000 0.761 115 P CB 0.101 31.718 31.700 -0.138 0.000 0.785 116 P HA -0.178 nan 4.420 nan 0.000 0.217 116 P C -1.265 176.051 177.300 0.026 0.000 1.148 116 P CA 2.033 65.141 63.100 0.014 0.000 0.834 116 P CB -1.411 30.289 31.700 -0.000 0.000 0.783 117 P HA -0.064 nan 4.420 nan 0.000 0.221 117 P C 1.432 178.684 177.300 -0.080 0.000 1.150 117 P CA 0.915 63.987 63.100 -0.047 0.000 0.800 117 P CB -0.340 31.321 31.700 -0.065 0.000 0.787 118 V N -1.307 118.518 119.914 -0.148 0.000 2.591 118 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 118 V C 2.102 178.179 176.094 -0.029 0.000 1.053 118 V CA 1.184 63.376 62.300 -0.180 0.000 1.068 118 V CB -1.242 30.352 31.823 -0.381 0.000 0.689 118 V HN -0.003 nan 8.190 nan 0.000 0.462 119 F N 1.090 120.976 119.950 -0.107 0.000 2.134 119 F HA -0.156 4.371 4.527 0.000 0.000 0.299 119 F C 2.535 178.307 175.800 -0.047 0.000 1.097 119 F CA 1.563 59.525 58.000 -0.062 0.000 1.264 119 F CB -0.173 38.797 39.000 -0.050 0.000 1.001 119 F HN 0.090 nan 8.300 nan 0.000 0.479 120 Q N -0.118 119.681 119.800 -0.002 0.000 2.170 120 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 120 Q C 2.349 178.276 176.000 -0.122 0.000 0.976 120 Q CA 1.683 57.439 55.803 -0.079 0.000 0.858 120 Q CB -0.549 28.184 28.738 -0.007 0.000 0.907 120 Q HN 0.508 nan 8.270 nan 0.000 0.433 121 M N -0.191 119.350 119.600 -0.098 0.000 2.117 121 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 121 M C 2.234 178.459 176.300 -0.125 0.000 1.065 121 M CA 1.115 56.362 55.300 -0.088 0.000 1.114 121 M CB -0.339 32.225 32.600 -0.060 0.000 1.361 121 M HN 0.181 nan 8.290 nan 0.000 0.408 122 L N 0.325 121.440 121.223 -0.179 0.000 2.046 122 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 122 L C 2.168 178.877 176.870 -0.269 0.000 1.077 122 L CA 1.269 55.981 54.840 -0.213 0.000 0.747 122 L CB -0.295 41.621 42.059 -0.240 0.000 0.896 122 L HN 0.173 nan 8.230 nan 0.000 0.432 123 L N -0.272 120.715 121.223 -0.393 0.000 2.042 123 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 123 L C 2.570 179.339 176.870 -0.167 0.000 1.076 123 L CA 2.267 56.914 54.840 -0.321 0.000 0.749 123 L CB -1.650 40.204 42.059 -0.343 0.000 0.893 123 L HN 0.335 nan 8.230 nan 0.000 0.432 124 T N -0.865 113.610 114.554 -0.131 0.000 2.881 124 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 124 T C 1.603 176.262 174.700 -0.068 0.000 1.068 124 T CA 1.030 63.082 62.100 -0.081 0.000 1.131 124 T CB -0.069 68.761 68.868 -0.062 0.000 0.871 124 T HN 0.302 nan 8.240 nan 0.000 0.479 125 K N 0.393 120.746 120.400 -0.078 0.000 2.410 125 K HA 0.290 4.610 4.320 -0.000 0.000 0.200 125 K C 0.331 176.901 176.600 -0.050 0.000 1.023 125 K CA -0.071 56.181 56.287 -0.057 0.000 1.149 125 K CB 0.209 32.675 32.500 -0.056 0.000 0.859 125 K HN 0.340 nan 8.250 nan 0.000 0.514 126 L N 0.000 121.187 121.223 -0.059 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 126 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502