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_B DATA FIRST_RESID 61 DATA SEQUENCE KDAEAVQKFF LEEIQLGEEL LAQGDYEKGV DHLTNAIAVC GQPQQLLQVL DATA SEQUENCE QQTLPPPVFQ MLLTKL 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 61 K HA 0.000 nan 4.320 nan 0.000 0.191 61 K C 0.000 176.608 176.600 0.013 0.000 0.988 61 K CA 0.000 56.292 56.287 0.009 0.000 0.838 61 K CB 0.000 32.506 32.500 0.010 0.000 1.064 62 D N 0.507 120.917 120.400 0.016 0.000 2.440 62 D HA 0.521 5.161 4.640 -0.000 0.000 0.239 62 D C 0.550 176.862 176.300 0.020 0.000 1.084 62 D CA 0.130 54.143 54.000 0.021 0.000 0.843 62 D CB 1.806 42.624 40.800 0.031 0.000 1.097 62 D HN 0.214 nan 8.370 nan 0.000 0.531 63 A N 3.789 126.619 122.820 0.016 0.000 2.019 63 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 63 A C 1.118 178.713 177.584 0.018 0.000 1.164 63 A CA 1.162 53.207 52.037 0.014 0.000 0.644 63 A CB -0.054 18.952 19.000 0.010 0.000 0.805 63 A HN 0.632 nan 8.150 nan 0.000 0.449 64 E N -0.501 119.715 120.200 0.027 0.000 2.511 64 E HA 0.447 4.797 4.350 -0.000 0.000 0.214 64 E C 1.267 177.902 176.600 0.059 0.000 1.062 64 E CA 0.132 56.553 56.400 0.036 0.000 1.213 64 E CB 0.316 30.036 29.700 0.033 0.000 1.214 64 E HN 0.531 nan 8.360 nan 0.000 0.441 65 A N 0.357 123.210 122.820 0.055 0.000 1.908 65 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 65 A C 2.214 179.875 177.584 0.128 0.000 1.181 65 A CA 1.244 53.326 52.037 0.075 0.000 0.627 65 A CB -0.296 18.727 19.000 0.039 0.000 0.818 65 A HN 0.243 nan 8.150 nan 0.000 0.445 66 V N -0.475 119.503 119.914 0.107 0.000 2.453 66 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 66 V C 2.610 178.839 176.094 0.224 0.000 1.048 66 V CA 2.182 64.579 62.300 0.161 0.000 1.049 66 V CB -0.862 31.012 31.823 0.086 0.000 0.672 66 V HN 0.603 nan 8.190 nan 0.000 0.457 67 Q N 0.203 120.086 119.800 0.139 0.000 2.119 67 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 67 Q C 2.225 178.355 176.000 0.217 0.000 0.972 67 Q CA 1.655 57.543 55.803 0.142 0.000 0.847 67 Q CB -0.356 28.419 28.738 0.062 0.000 0.903 67 Q HN 0.631 nan 8.270 nan 0.000 0.433 68 K N 0.065 120.571 120.400 0.177 0.000 2.026 68 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 68 K C 1.850 178.566 176.600 0.192 0.000 1.048 68 K CA 1.199 57.581 56.287 0.157 0.000 0.929 68 K CB -0.286 32.289 32.500 0.125 0.000 0.713 68 K HN 0.206 nan 8.250 nan 0.000 0.439 69 F N 0.704 120.715 119.950 0.101 0.000 2.095 69 F HA -0.225 4.302 4.527 0.000 0.000 0.298 69 F C 1.939 177.814 175.800 0.125 0.000 1.104 69 F CA 1.674 59.732 58.000 0.097 0.000 1.232 69 F CB -0.400 38.655 39.000 0.093 0.000 0.987 69 F HN 0.134 nan 8.300 nan 0.000 0.475 70 F N 0.578 120.546 119.950 0.029 0.000 2.091 70 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 70 F C 2.117 177.851 175.800 -0.110 0.000 1.103 70 F CA 1.919 59.884 58.000 -0.058 0.000 1.228 70 F CB -0.614 38.417 39.000 0.051 0.000 0.984 70 F HN 0.046 nan 8.300 nan 0.000 0.477 71 L N 0.079 121.309 121.223 0.011 0.000 2.044 71 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 71 L C 2.345 179.105 176.870 -0.183 0.000 1.075 71 L CA 1.765 56.548 54.840 -0.095 0.000 0.747 71 L CB -0.593 41.503 42.059 0.061 0.000 0.903 71 L HN 0.247 nan 8.230 nan 0.000 0.435 72 E N -0.361 119.749 120.200 -0.150 0.000 2.070 72 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 72 E C 1.984 178.423 176.600 -0.267 0.000 1.004 72 E CA 1.323 57.620 56.400 -0.171 0.000 0.805 72 E CB 0.015 29.645 29.700 -0.117 0.000 0.744 72 E HN 0.435 nan 8.360 nan 0.000 0.451 73 E N 0.522 120.476 120.200 -0.409 0.000 2.110 73 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 73 E C 2.176 178.598 176.600 -0.296 0.000 0.988 73 E CA 0.709 56.877 56.400 -0.387 0.000 0.804 73 E CB -0.199 29.172 29.700 -0.548 0.000 0.745 73 E HN 0.335 nan 8.360 nan 0.000 0.458 74 I N 1.207 121.556 120.570 -0.368 0.000 2.179 74 I HA -0.315 3.854 4.170 -0.000 0.000 0.242 74 I C 2.524 178.522 176.117 -0.198 0.000 1.088 74 I CA 1.264 62.382 61.300 -0.304 0.000 1.357 74 I CB -0.125 37.626 38.000 -0.414 0.000 1.051 74 I HN 0.090 nan 8.210 nan 0.000 0.409 75 Q N -0.154 119.533 119.800 -0.187 0.000 2.119 75 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 75 Q C 2.280 178.189 176.000 -0.152 0.000 0.972 75 Q CA 1.129 56.849 55.803 -0.139 0.000 0.847 75 Q CB -0.166 28.502 28.738 -0.116 0.000 0.903 75 Q HN 0.449 nan 8.270 nan 0.000 0.433 76 L N 0.505 121.605 121.223 -0.206 0.000 2.005 76 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 76 L C 2.116 178.848 176.870 -0.229 0.000 1.072 76 L CA 2.236 56.915 54.840 -0.267 0.000 0.744 76 L CB -1.502 40.288 42.059 -0.448 0.000 0.895 76 L HN 0.284 nan 8.230 nan 0.000 0.433 77 G N -0.337 108.360 108.800 -0.171 0.000 2.469 77 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 77 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 77 G C 1.474 176.338 174.900 -0.060 0.000 1.150 77 G CA 0.948 46.013 45.100 -0.059 0.000 0.763 77 G HN 0.592 nan 8.290 nan 0.000 0.561 78 E N 0.440 120.595 120.200 -0.076 0.000 2.038 78 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 78 E C 2.383 178.942 176.600 -0.068 0.000 1.000 78 E CA 1.421 57.785 56.400 -0.060 0.000 0.803 78 E CB -0.159 29.503 29.700 -0.064 0.000 0.750 78 E HN 0.612 nan 8.360 nan 0.000 0.448 79 E N -0.030 120.117 120.200 -0.087 0.000 2.118 79 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 79 E C 2.084 178.627 176.600 -0.096 0.000 0.992 79 E CA 0.933 57.281 56.400 -0.087 0.000 0.804 79 E CB -0.015 29.627 29.700 -0.096 0.000 0.741 79 E HN 0.192 nan 8.360 nan 0.000 0.458 80 L N 0.262 121.423 121.223 -0.103 0.000 2.093 80 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 80 L C 2.081 178.863 176.870 -0.147 0.000 1.085 80 L CA 1.463 56.241 54.840 -0.104 0.000 0.755 80 L CB -0.453 41.568 42.059 -0.065 0.000 0.904 80 L HN 0.180 nan 8.230 nan 0.000 0.435 81 L N -1.276 119.876 121.223 -0.118 0.000 2.217 81 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 81 L C 2.432 179.210 176.870 -0.154 0.000 1.107 81 L CA 0.773 55.523 54.840 -0.150 0.000 0.783 81 L CB -0.724 41.328 42.059 -0.011 0.000 0.919 81 L HN 0.221 nan 8.230 nan 0.000 0.442 82 A N -0.477 122.281 122.820 -0.103 0.000 2.172 82 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 82 A C 1.294 178.816 177.584 -0.104 0.000 1.154 82 A CA 0.890 52.879 52.037 -0.080 0.000 0.701 82 A CB -0.196 18.769 19.000 -0.059 0.000 0.789 82 A HN 0.502 nan 8.150 nan 0.000 0.465 83 Q N -2.349 117.356 119.800 -0.158 0.000 3.018 83 Q HA 0.522 4.862 4.340 -0.000 0.000 0.209 83 Q C 0.626 176.426 176.000 -0.332 0.000 1.036 83 Q CA -0.340 55.360 55.803 -0.172 0.000 0.886 83 Q CB 0.393 29.051 28.738 -0.133 0.000 2.058 83 Q HN 0.193 nan 8.270 nan 0.000 0.452 84 G N 0.481 109.095 108.800 -0.310 0.000 3.959 84 G HA2 0.108 4.068 3.960 -0.000 0.000 0.298 84 G HA3 0.108 4.068 3.960 -0.000 0.000 0.298 84 G C -0.612 174.053 174.900 -0.391 0.000 1.211 84 G CA -0.228 44.583 45.100 -0.481 0.000 1.001 84 G HN 0.324 nan 8.290 nan 0.000 0.561 85 D N 0.908 121.095 120.400 -0.355 0.000 2.896 85 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 85 D C 0.400 176.615 176.300 -0.143 0.000 1.193 85 D CA -0.296 53.604 54.000 -0.166 0.000 0.983 85 D CB 0.386 41.128 40.800 -0.096 0.000 1.074 85 D HN 0.378 nan 8.370 nan 0.000 0.496 86 Y N 0.749 121.057 120.300 0.013 0.000 2.200 86 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 86 Y C 2.577 178.484 175.900 0.012 0.000 1.137 86 Y CA 0.913 59.021 58.100 0.012 0.000 1.163 86 Y CB 0.208 38.673 38.460 0.009 0.000 0.988 86 Y HN 0.187 nan 8.280 nan 0.000 0.518 87 E N 0.538 120.833 120.200 0.159 0.000 2.072 87 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 87 E C 1.944 178.577 176.600 0.055 0.000 0.982 87 E CA 0.976 57.428 56.400 0.087 0.000 0.803 87 E CB 0.059 29.797 29.700 0.063 0.000 0.755 87 E HN 0.359 nan 8.360 nan 0.000 0.453 88 K N -0.308 120.126 120.400 0.058 0.000 2.025 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 88 K C 2.180 178.864 176.600 0.140 0.000 1.049 88 K CA 1.068 57.402 56.287 0.079 0.000 0.933 88 K CB -0.307 32.246 32.500 0.088 0.000 0.714 88 K HN 0.198 nan 8.250 nan 0.000 0.438 89 G N 1.093 109.949 108.800 0.093 0.000 2.459 89 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 89 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 89 G C 1.583 176.538 174.900 0.092 0.000 1.183 89 G CA 0.922 46.072 45.100 0.083 0.000 0.776 89 G HN 0.105 nan 8.290 nan 0.000 0.552 90 V N 1.198 121.160 119.914 0.080 0.000 2.358 90 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 90 V C 2.463 178.567 176.094 0.016 0.000 1.047 90 V CA 2.217 64.547 62.300 0.050 0.000 1.035 90 V CB -0.486 31.363 31.823 0.043 0.000 0.658 90 V HN 0.449 nan 8.190 nan 0.000 0.452 91 D N -0.589 119.805 120.400 -0.010 0.000 2.133 91 D HA -0.247 4.393 4.640 -0.000 0.000 0.192 91 D C 2.115 178.336 176.300 -0.132 0.000 1.001 91 D CA 1.778 55.724 54.000 -0.090 0.000 0.844 91 D CB -0.152 40.550 40.800 -0.163 0.000 0.944 91 D HN 0.546 nan 8.370 nan 0.000 0.447 92 H N -0.918 118.135 119.070 -0.029 0.000 2.357 92 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 92 H C 2.103 177.371 175.328 -0.100 0.000 1.082 92 H CA 0.811 56.818 56.048 -0.069 0.000 1.342 92 H CB -0.213 29.495 29.762 -0.090 0.000 1.389 92 H HN 0.198 nan 8.280 nan 0.000 0.511 93 L N 0.841 122.086 121.223 0.037 0.000 2.083 93 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 93 L C 2.758 179.622 176.870 -0.009 0.000 1.083 93 L CA 2.027 56.856 54.840 -0.018 0.000 0.752 93 L CB -1.173 40.891 42.059 0.008 0.000 0.899 93 L HN 0.427 nan 8.230 nan 0.000 0.433 94 T N -4.422 110.133 114.554 0.002 0.000 2.951 94 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 94 T C 1.812 176.537 174.700 0.042 0.000 1.073 94 T CA 0.916 63.025 62.100 0.014 0.000 1.134 94 T CB -0.346 68.521 68.868 -0.002 0.000 0.884 94 T HN 0.196 nan 8.240 nan 0.000 0.479 95 N N 2.319 121.041 118.700 0.036 0.000 2.120 95 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 95 N C 2.252 177.856 175.510 0.158 0.000 1.024 95 N CA 1.576 54.698 53.050 0.120 0.000 0.852 95 N CB -0.815 37.751 38.487 0.133 0.000 1.003 95 N HN 0.617 nan 8.380 nan 0.000 0.424 96 A N 1.106 123.936 122.820 0.017 0.000 1.877 96 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 96 A C 2.350 180.091 177.584 0.262 0.000 1.186 96 A CA 0.964 53.016 52.037 0.024 0.000 0.620 96 A CB -0.733 18.032 19.000 -0.392 0.000 0.822 96 A HN 0.204 nan 8.150 nan 0.000 0.443 97 I N -0.003 120.663 120.570 0.160 0.000 2.264 97 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 97 I C 2.918 179.134 176.117 0.165 0.000 1.111 97 I CA 1.066 62.474 61.300 0.181 0.000 1.382 97 I CB -0.260 37.804 38.000 0.108 0.000 1.060 97 I HN 0.350 nan 8.210 nan 0.000 0.418 98 A N 0.436 123.344 122.820 0.146 0.000 1.940 98 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 98 A C 2.224 179.893 177.584 0.142 0.000 1.176 98 A CA 2.049 54.162 52.037 0.125 0.000 0.631 98 A CB -0.998 18.072 19.000 0.117 0.000 0.814 98 A HN 0.400 nan 8.150 nan 0.000 0.446 99 V N -3.873 116.169 119.914 0.213 0.000 3.646 99 V HA 0.198 4.318 4.120 -0.000 0.000 0.277 99 V C 0.799 176.968 176.094 0.126 0.000 1.274 99 V CA -0.042 62.372 62.300 0.189 0.000 1.164 99 V CB -1.524 30.471 31.823 0.287 0.000 0.926 99 V HN 0.492 nan 8.190 nan 0.000 0.442 100 C N 1.722 121.101 119.300 0.131 0.000 2.255 100 C HA 0.756 5.216 4.460 -0.000 0.000 0.326 100 C C 2.069 177.076 174.990 0.030 0.000 1.258 100 C CA 0.190 59.233 59.018 0.041 0.000 1.676 100 C CB -0.012 27.808 27.740 0.132 0.000 2.314 100 C HN 0.652 nan 8.230 nan 0.000 0.509 101 G N 3.249 112.044 108.800 -0.008 0.000 2.433 101 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 101 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 101 G C 0.681 175.586 174.900 0.009 0.000 1.186 101 G CA 0.849 45.949 45.100 0.001 0.000 0.779 101 G HN 0.631 nan 8.290 nan 0.000 0.543 102 Q N 0.287 120.089 119.800 0.002 0.000 2.401 102 Q HA 0.293 4.633 4.340 -0.000 0.000 0.260 102 Q C -2.026 173.991 176.000 0.029 0.000 1.034 102 Q CA -1.935 53.877 55.803 0.016 0.000 0.737 102 Q CB 2.342 31.086 28.738 0.009 0.000 1.227 102 Q HN 0.240 nan 8.270 nan 0.000 0.488 103 P HA 0.030 nan 4.420 nan 0.000 0.253 103 P C 0.810 178.163 177.300 0.089 0.000 1.260 103 P CA 0.102 63.255 63.100 0.088 0.000 0.800 103 P CB 0.763 32.528 31.700 0.108 0.000 1.162 104 Q N 0.736 120.575 119.800 0.066 0.000 2.045 104 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 104 Q C 2.189 178.226 176.000 0.063 0.000 0.991 104 Q CA 1.804 57.646 55.803 0.065 0.000 0.851 104 Q CB -0.486 28.280 28.738 0.045 0.000 0.911 104 Q HN 0.462 nan 8.270 nan 0.000 0.418 105 Q N 0.020 119.852 119.800 0.053 0.000 2.096 105 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 105 Q C 2.145 178.186 176.000 0.069 0.000 0.982 105 Q CA 1.317 57.150 55.803 0.049 0.000 0.850 105 Q CB -0.137 28.624 28.738 0.039 0.000 0.901 105 Q HN 0.261 nan 8.270 nan 0.000 0.422 106 L N 0.356 121.642 121.223 0.105 0.000 2.046 106 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 106 L C 1.962 178.905 176.870 0.122 0.000 1.077 106 L CA 1.647 56.570 54.840 0.139 0.000 0.747 106 L CB -0.495 41.695 42.059 0.218 0.000 0.896 106 L HN 0.316 nan 8.230 nan 0.000 0.432 107 L N -0.792 120.512 121.223 0.135 0.000 2.083 107 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 107 L C 2.710 179.639 176.870 0.099 0.000 1.083 107 L CA 1.560 56.516 54.840 0.193 0.000 0.752 107 L CB -0.597 41.593 42.059 0.218 0.000 0.899 107 L HN 0.502 nan 8.230 nan 0.000 0.433 108 Q N 0.046 119.868 119.800 0.036 0.000 2.084 108 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 108 Q C 2.247 178.203 176.000 -0.073 0.000 0.978 108 Q CA 1.925 57.703 55.803 -0.042 0.000 0.844 108 Q CB 0.053 28.783 28.738 -0.013 0.000 0.898 108 Q HN 0.378 nan 8.270 nan 0.000 0.426 109 V N 1.337 121.240 119.914 -0.018 0.000 2.343 109 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 109 V C 2.428 178.499 176.094 -0.037 0.000 1.051 109 V CA 1.503 63.792 62.300 -0.018 0.000 1.036 109 V CB -0.545 31.289 31.823 0.018 0.000 0.654 109 V HN 0.348 nan 8.190 nan 0.000 0.451 110 L N -0.496 120.721 121.223 -0.010 0.000 2.027 110 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 110 L C 2.713 179.483 176.870 -0.167 0.000 1.074 110 L CA 1.632 56.482 54.840 0.016 0.000 0.745 110 L CB -0.760 41.408 42.059 0.180 0.000 0.898 110 L HN 0.323 nan 8.230 nan 0.000 0.433 111 Q N 0.306 119.781 119.800 -0.542 0.000 2.152 111 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 111 Q C 2.119 177.847 176.000 -0.454 0.000 0.985 111 Q CA 1.916 57.082 55.803 -1.062 0.000 0.863 111 Q CB 0.003 28.025 28.738 -1.194 0.000 0.904 111 Q HN 0.406 nan 8.270 nan 0.000 0.422 112 Q N -1.064 118.579 119.800 -0.263 0.000 2.389 112 Q HA 0.006 4.345 4.340 -0.000 0.000 0.204 112 Q C 1.204 177.147 176.000 -0.096 0.000 0.944 112 Q CA 1.287 57.001 55.803 -0.149 0.000 0.908 112 Q CB 0.348 29.024 28.738 -0.104 0.000 1.002 112 Q HN 0.290 nan 8.270 nan 0.000 0.493 113 T N -0.833 113.670 114.554 -0.085 0.000 3.018 113 T HA 0.215 4.565 4.350 -0.000 0.000 0.246 113 T C -0.302 174.394 174.700 -0.008 0.000 1.026 113 T CA -0.215 61.865 62.100 -0.034 0.000 1.081 113 T CB 0.369 69.228 68.868 -0.016 0.000 0.970 113 T HN -0.031 nan 8.240 nan 0.000 0.475 114 L N 2.322 123.546 121.223 0.001 0.000 2.399 114 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 114 L C -2.296 174.606 176.870 0.052 0.000 1.114 114 L CA -2.610 52.269 54.840 0.064 0.000 0.804 114 L CB -0.120 42.032 42.059 0.155 0.000 1.146 114 L HN -0.080 nan 8.230 nan 0.000 0.451 115 P HA 0.113 nan 4.420 nan 0.000 0.268 115 P C -2.037 175.308 177.300 0.075 0.000 1.204 115 P CA -0.961 62.172 63.100 0.054 0.000 0.768 115 P CB 0.082 31.814 31.700 0.054 0.000 0.842 116 P HA -0.200 nan 4.420 nan 0.000 0.219 116 P C -1.010 176.349 177.300 0.099 0.000 1.158 116 P CA 2.639 65.798 63.100 0.098 0.000 0.895 116 P CB -1.619 30.112 31.700 0.053 0.000 0.792 117 P HA -0.049 nan 4.420 nan 0.000 0.221 117 P C 1.554 178.826 177.300 -0.046 0.000 1.150 117 P CA 1.080 64.166 63.100 -0.024 0.000 0.800 117 P CB -0.348 31.307 31.700 -0.075 0.000 0.787 118 V N -0.365 119.536 119.914 -0.021 0.000 2.358 118 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 118 V C 2.425 178.569 176.094 0.084 0.000 1.047 118 V CA 1.643 63.950 62.300 0.011 0.000 1.035 118 V CB -1.438 30.446 31.823 0.101 0.000 0.658 118 V HN -0.030 nan 8.190 nan 0.000 0.452 119 F N 0.646 120.593 119.950 -0.005 0.000 2.186 119 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 119 F C 2.498 178.296 175.800 -0.003 0.000 1.090 119 F CA 1.487 59.489 58.000 0.003 0.000 1.307 119 F CB -0.199 38.804 39.000 0.005 0.000 1.019 119 F HN 0.078 nan 8.300 nan 0.000 0.489 120 Q N 0.023 119.770 119.800 -0.088 0.000 2.119 120 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 120 Q C 2.428 178.318 176.000 -0.184 0.000 0.972 120 Q CA 1.819 57.520 55.803 -0.169 0.000 0.847 120 Q CB -0.683 28.029 28.738 -0.043 0.000 0.903 120 Q HN 0.569 nan 8.270 nan 0.000 0.433 121 M N -0.011 119.515 119.600 -0.124 0.000 2.202 121 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 121 M C 1.883 178.116 176.300 -0.112 0.000 1.063 121 M CA 1.044 56.285 55.300 -0.098 0.000 1.097 121 M CB 0.004 32.560 32.600 -0.072 0.000 1.382 121 M HN 0.205 nan 8.290 nan 0.000 0.413 122 L N 0.672 121.796 121.223 -0.166 0.000 2.027 122 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 122 L C 2.005 178.736 176.870 -0.232 0.000 1.074 122 L CA 1.725 56.457 54.840 -0.181 0.000 0.745 122 L CB -0.543 41.391 42.059 -0.209 0.000 0.898 122 L HN 0.351 nan 8.230 nan 0.000 0.433 123 L N -1.225 119.776 121.223 -0.370 0.000 2.131 123 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 123 L C 2.524 179.300 176.870 -0.156 0.000 1.092 123 L CA 1.708 56.373 54.840 -0.293 0.000 0.759 123 L CB -1.002 40.845 42.059 -0.353 0.000 0.903 123 L HN 0.379 nan 8.230 nan 0.000 0.435 124 T N 0.482 114.957 114.554 -0.132 0.000 2.881 124 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 124 T C 1.226 175.889 174.700 -0.061 0.000 1.068 124 T CA 1.609 63.660 62.100 -0.082 0.000 1.131 124 T CB -0.011 68.816 68.868 -0.068 0.000 0.871 124 T HN 0.431 nan 8.240 nan 0.000 0.479 125 K N 0.165 120.526 120.400 -0.064 0.000 2.826 125 K HA 0.443 4.763 4.320 -0.000 0.000 0.206 125 K C 0.232 176.808 176.600 -0.040 0.000 1.116 125 K CA -0.341 55.920 56.287 -0.043 0.000 1.045 125 K CB -0.278 32.202 32.500 -0.034 0.000 0.758 125 K HN 0.256 nan 8.250 nan 0.000 0.465 126 L N 0.000 121.191 121.223 -0.053 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 126 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502