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_A 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 0.000 176.606 176.600 0.010 0.000 0.988 61 K CA 0.000 56.294 56.287 0.011 0.000 0.838 61 K CB 0.000 32.506 32.500 0.010 0.000 1.064 62 D N -0.178 120.228 120.400 0.011 0.000 3.093 62 D HA 0.362 5.002 4.640 0.000 0.000 0.200 62 D C 0.603 176.910 176.300 0.011 0.000 1.344 62 D CA 0.212 54.217 54.000 0.009 0.000 1.133 62 D CB -0.159 40.646 40.800 0.008 0.000 1.188 62 D HN 0.143 nan 8.370 nan 0.000 0.583 63 A N 0.214 123.041 122.820 0.010 0.000 3.141 63 A HA 0.063 4.383 4.320 0.000 0.000 0.158 63 A C 0.224 177.820 177.584 0.020 0.000 1.606 63 A CA 1.116 53.161 52.037 0.012 0.000 1.052 63 A CB -0.785 18.220 19.000 0.008 0.000 1.645 63 A HN 0.659 nan 8.150 nan 0.000 0.778 64 E N -2.835 117.379 120.200 0.023 0.000 3.496 64 E HA -0.298 4.052 4.350 0.000 0.000 0.300 64 E C 1.025 177.659 176.600 0.056 0.000 0.877 64 E CA 0.516 56.937 56.400 0.035 0.000 1.050 64 E CB -2.200 27.519 29.700 0.030 0.000 1.532 64 E HN 0.796 nan 8.360 nan 0.000 0.447 65 A N 0.520 123.371 122.820 0.052 0.000 1.930 65 A HA -0.049 4.271 4.320 0.000 0.000 0.217 65 A C 2.286 179.940 177.584 0.118 0.000 1.175 65 A CA 1.544 53.622 52.037 0.069 0.000 0.627 65 A CB -0.124 18.897 19.000 0.036 0.000 0.815 65 A HN 0.150 nan 8.150 nan 0.000 0.443 66 V N -0.062 119.913 119.914 0.102 0.000 2.427 66 V HA -0.304 3.816 4.120 0.000 0.000 0.248 66 V C 2.582 178.813 176.094 0.229 0.000 1.051 66 V CA 2.197 64.595 62.300 0.162 0.000 1.048 66 V CB -0.908 30.971 31.823 0.092 0.000 0.666 66 V HN 0.635 nan 8.190 nan 0.000 0.456 67 Q N -0.140 119.748 119.800 0.146 0.000 2.119 67 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 67 Q C 2.365 178.490 176.000 0.209 0.000 0.972 67 Q CA 1.737 57.630 55.803 0.149 0.000 0.847 67 Q CB -0.213 28.569 28.738 0.073 0.000 0.903 67 Q HN 0.602 nan 8.270 nan 0.000 0.433 68 K N 0.406 120.910 120.400 0.173 0.000 2.026 68 K HA -0.179 4.141 4.320 0.000 0.000 0.208 68 K C 1.861 178.570 176.600 0.182 0.000 1.048 68 K CA 1.145 57.522 56.287 0.150 0.000 0.929 68 K CB -0.213 32.361 32.500 0.123 0.000 0.713 68 K HN 0.138 nan 8.250 nan 0.000 0.439 69 F N 0.752 120.757 119.950 0.092 0.000 2.095 69 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 69 F C 1.965 177.829 175.800 0.106 0.000 1.104 69 F CA 1.638 59.689 58.000 0.085 0.000 1.232 69 F CB -0.365 38.688 39.000 0.088 0.000 0.987 69 F HN 0.114 nan 8.300 nan 0.000 0.475 70 F N 0.547 120.515 119.950 0.031 0.000 2.043 70 F HA -0.262 4.265 4.527 0.000 0.000 0.297 70 F C 2.051 177.780 175.800 -0.118 0.000 1.121 70 F CA 1.986 59.952 58.000 -0.056 0.000 1.199 70 F CB -0.890 38.137 39.000 0.044 0.000 0.968 70 F HN 0.060 nan 8.300 nan 0.000 0.478 71 L N 0.792 122.013 121.223 -0.004 0.000 2.093 71 L HA -0.149 4.191 4.340 0.000 0.000 0.208 71 L C 2.194 178.950 176.870 -0.190 0.000 1.085 71 L CA 1.868 56.645 54.840 -0.105 0.000 0.755 71 L CB -0.984 41.113 42.059 0.063 0.000 0.904 71 L HN 0.272 nan 8.230 nan 0.000 0.435 72 E N -0.841 119.258 120.200 -0.168 0.000 2.110 72 E HA -0.194 4.156 4.350 0.000 0.000 0.193 72 E C 1.982 178.406 176.600 -0.292 0.000 0.988 72 E CA 1.147 57.435 56.400 -0.187 0.000 0.804 72 E CB -0.007 29.618 29.700 -0.125 0.000 0.745 72 E HN 0.503 nan 8.360 nan 0.000 0.458 73 E N 0.543 120.479 120.200 -0.440 0.000 2.072 73 E HA -0.141 4.209 4.350 0.000 0.000 0.190 73 E C 2.175 178.581 176.600 -0.324 0.000 0.982 73 E CA 0.513 56.650 56.400 -0.438 0.000 0.803 73 E CB -0.044 29.286 29.700 -0.618 0.000 0.755 73 E HN 0.245 nan 8.360 nan 0.000 0.453 74 I N 1.593 121.923 120.570 -0.401 0.000 2.163 74 I HA -0.283 3.887 4.170 0.000 0.000 0.243 74 I C 2.384 178.380 176.117 -0.202 0.000 1.085 74 I CA 1.453 62.561 61.300 -0.321 0.000 1.347 74 I CB -1.106 36.639 38.000 -0.425 0.000 1.044 74 I HN 0.173 nan 8.210 nan 0.000 0.408 75 Q N -0.263 119.421 119.800 -0.194 0.000 2.079 75 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 75 Q C 2.247 178.165 176.000 -0.136 0.000 0.974 75 Q CA 1.179 56.900 55.803 -0.137 0.000 0.840 75 Q CB -0.213 28.455 28.738 -0.117 0.000 0.898 75 Q HN 0.320 nan 8.270 nan 0.000 0.430 76 L N 0.342 121.454 121.223 -0.186 0.000 2.056 76 L HA -0.017 4.323 4.340 0.000 0.000 0.207 76 L C 2.074 178.854 176.870 -0.150 0.000 1.078 76 L CA 2.132 56.844 54.840 -0.215 0.000 0.749 76 L CB -1.036 40.791 42.059 -0.387 0.000 0.901 76 L HN 0.169 nan 8.230 nan 0.000 0.433 77 G N -1.031 107.707 108.800 -0.104 0.000 2.459 77 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 77 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 77 G C 1.487 176.372 174.900 -0.025 0.000 1.183 77 G CA 0.878 45.970 45.100 -0.012 0.000 0.776 77 G HN 0.545 nan 8.290 nan 0.000 0.552 78 E N -0.188 119.983 120.200 -0.049 0.000 2.070 78 E HA -0.204 4.146 4.350 0.000 0.000 0.197 78 E C 2.375 178.951 176.600 -0.040 0.000 1.004 78 E CA 1.236 57.615 56.400 -0.036 0.000 0.805 78 E CB -0.122 29.551 29.700 -0.046 0.000 0.744 78 E HN 0.343 nan 8.360 nan 0.000 0.451 79 E N 0.559 120.725 120.200 -0.057 0.000 2.077 79 E HA -0.162 4.188 4.350 0.000 0.000 0.193 79 E C 2.261 178.825 176.600 -0.060 0.000 0.989 79 E CA 0.877 57.242 56.400 -0.059 0.000 0.800 79 E CB -0.215 29.443 29.700 -0.070 0.000 0.746 79 E HN 0.354 nan 8.360 nan 0.000 0.452 80 L N 0.178 121.367 121.223 -0.056 0.000 2.056 80 L HA -0.157 4.183 4.340 0.000 0.000 0.207 80 L C 2.704 179.516 176.870 -0.096 0.000 1.078 80 L CA 0.716 55.521 54.840 -0.058 0.000 0.749 80 L CB -0.440 41.613 42.059 -0.010 0.000 0.901 80 L HN 0.118 nan 8.230 nan 0.000 0.433 81 L N -0.243 120.941 121.223 -0.065 0.000 2.043 81 L HA -0.255 4.085 4.340 0.000 0.000 0.212 81 L C 2.814 179.615 176.870 -0.116 0.000 1.075 81 L CA 1.331 56.124 54.840 -0.078 0.000 0.752 81 L CB -0.752 41.325 42.059 0.031 0.000 0.891 81 L HN 0.288 nan 8.230 nan 0.000 0.432 82 A N -0.724 122.053 122.820 -0.071 0.000 2.015 82 A HA -0.193 4.127 4.320 0.000 0.000 0.219 82 A C 2.075 179.608 177.584 -0.086 0.000 1.163 82 A CA 1.130 53.131 52.037 -0.060 0.000 0.646 82 A CB -0.321 18.656 19.000 -0.038 0.000 0.806 82 A HN 0.517 nan 8.150 nan 0.000 0.448 83 Q N -1.421 118.314 119.800 -0.109 0.000 2.444 83 Q HA 0.243 4.583 4.340 0.000 0.000 0.206 83 Q C 1.120 177.014 176.000 -0.177 0.000 0.948 83 Q CA 0.345 56.080 55.803 -0.112 0.000 0.946 83 Q CB 0.040 28.722 28.738 -0.093 0.000 1.027 83 Q HN 0.840 nan 8.270 nan 0.000 0.513 84 G N 1.443 110.062 108.800 -0.301 0.000 2.148 84 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 84 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 84 G C -0.514 173.967 174.900 -0.698 0.000 0.981 84 G CA 0.090 44.849 45.100 -0.569 0.000 0.670 84 G HN 0.296 nan 8.290 nan 0.000 0.528 85 D N 0.165 120.311 120.400 -0.423 0.000 2.483 85 D HA 0.406 5.046 4.640 0.000 0.000 0.220 85 D C 1.190 177.362 176.300 -0.214 0.000 1.173 85 D CA -0.362 53.485 54.000 -0.254 0.000 0.964 85 D CB -0.057 40.677 40.800 -0.111 0.000 1.046 85 D HN 0.450 nan 8.370 nan 0.000 0.517 86 Y N 0.787 121.091 120.300 0.007 0.000 2.163 86 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 86 Y C 2.469 178.367 175.900 -0.003 0.000 1.136 86 Y CA 0.795 58.898 58.100 0.004 0.000 1.147 86 Y CB 0.200 38.661 38.460 0.002 0.000 0.987 86 Y HN 0.301 nan 8.280 nan 0.000 0.509 87 E N 0.882 121.170 120.200 0.146 0.000 2.072 87 E HA -0.213 4.137 4.350 0.000 0.000 0.191 87 E C 1.886 178.499 176.600 0.022 0.000 0.985 87 E CA 1.244 57.684 56.400 0.066 0.000 0.801 87 E CB 0.012 29.738 29.700 0.043 0.000 0.750 87 E HN 0.409 nan 8.360 nan 0.000 0.452 88 K N -0.230 120.182 120.400 0.020 0.000 2.026 88 K HA -0.086 4.234 4.320 0.000 0.000 0.208 88 K C 2.188 178.825 176.600 0.062 0.000 1.048 88 K CA 1.159 57.456 56.287 0.017 0.000 0.929 88 K CB -0.379 32.151 32.500 0.050 0.000 0.713 88 K HN 0.216 nan 8.250 nan 0.000 0.439 89 G N 0.934 109.775 108.800 0.068 0.000 2.446 89 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 89 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 89 G C 1.579 176.517 174.900 0.062 0.000 1.168 89 G CA 0.976 46.122 45.100 0.077 0.000 0.771 89 G HN 0.115 nan 8.290 nan 0.000 0.551 90 V N 1.280 121.224 119.914 0.050 0.000 2.407 90 V HA -0.185 3.935 4.120 0.000 0.000 0.248 90 V C 2.537 178.616 176.094 -0.025 0.000 1.055 90 V CA 2.259 64.571 62.300 0.020 0.000 1.049 90 V CB -0.425 31.411 31.823 0.022 0.000 0.662 90 V HN 0.424 nan 8.190 nan 0.000 0.455 91 D N -0.572 119.786 120.400 -0.071 0.000 2.116 91 D HA -0.226 4.414 4.640 0.000 0.000 0.193 91 D C 2.104 178.289 176.300 -0.192 0.000 0.998 91 D CA 1.739 55.638 54.000 -0.167 0.000 0.836 91 D CB -0.183 40.445 40.800 -0.286 0.000 0.951 91 D HN 0.551 nan 8.370 nan 0.000 0.449 92 H N -0.271 118.778 119.070 -0.037 0.000 2.363 92 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 92 H C 2.436 177.696 175.328 -0.114 0.000 1.074 92 H CA 0.669 56.670 56.048 -0.079 0.000 1.354 92 H CB -0.285 29.418 29.762 -0.098 0.000 1.397 92 H HN 0.232 nan 8.280 nan 0.000 0.516 93 L N 0.788 122.021 121.223 0.016 0.000 2.042 93 L HA -0.187 4.153 4.340 0.000 0.000 0.210 93 L C 2.738 179.593 176.870 -0.025 0.000 1.076 93 L CA 1.928 56.747 54.840 -0.036 0.000 0.749 93 L CB -0.732 41.321 42.059 -0.010 0.000 0.893 93 L HN 0.404 nan 8.230 nan 0.000 0.432 94 T N -3.921 110.626 114.554 -0.012 0.000 2.904 94 T HA -0.091 4.259 4.350 0.000 0.000 0.267 94 T C 1.697 176.420 174.700 0.039 0.000 1.059 94 T CA 0.967 63.069 62.100 0.004 0.000 1.137 94 T CB -0.358 68.501 68.868 -0.015 0.000 0.879 94 T HN 0.220 nan 8.240 nan 0.000 0.467 95 N N 2.385 121.110 118.700 0.042 0.000 2.104 95 N HA 0.004 4.744 4.740 0.000 0.000 0.190 95 N C 2.247 177.845 175.510 0.147 0.000 1.024 95 N CA 1.626 54.755 53.050 0.133 0.000 0.853 95 N CB -0.824 37.753 38.487 0.150 0.000 1.008 95 N HN 0.623 nan 8.380 nan 0.000 0.424 96 A N 1.203 124.016 122.820 -0.011 0.000 1.877 96 A HA -0.051 4.269 4.320 0.000 0.000 0.216 96 A C 2.369 180.094 177.584 0.234 0.000 1.186 96 A CA 0.927 52.950 52.037 -0.022 0.000 0.620 96 A CB -0.701 18.053 19.000 -0.410 0.000 0.822 96 A HN 0.213 nan 8.150 nan 0.000 0.443 97 I N -0.126 120.533 120.570 0.148 0.000 2.208 97 I HA -0.300 3.870 4.170 0.000 0.000 0.245 97 I C 2.952 179.168 176.117 0.165 0.000 1.097 97 I CA 1.053 62.458 61.300 0.176 0.000 1.363 97 I CB -0.322 37.738 38.000 0.100 0.000 1.051 97 I HN 0.364 nan 8.210 nan 0.000 0.413 98 A N 0.551 123.459 122.820 0.146 0.000 1.940 98 A HA -0.175 4.145 4.320 0.000 0.000 0.219 98 A C 2.238 179.910 177.584 0.147 0.000 1.176 98 A CA 2.031 54.144 52.037 0.128 0.000 0.631 98 A CB -0.965 18.107 19.000 0.120 0.000 0.814 98 A HN 0.416 nan 8.150 nan 0.000 0.446 99 V N -3.842 116.205 119.914 0.222 0.000 3.623 99 V HA 0.007 4.127 4.120 0.000 0.000 0.271 99 V C 1.844 178.021 176.094 0.139 0.000 1.248 99 V CA 0.754 63.176 62.300 0.205 0.000 1.156 99 V CB -1.420 30.596 31.823 0.321 0.000 0.870 99 V HN 0.580 nan 8.190 nan 0.000 0.453 100 C N 0.748 120.130 119.300 0.136 0.000 2.961 100 C HA 0.511 4.971 4.460 0.000 0.000 0.287 100 C C 2.705 177.705 174.990 0.016 0.000 1.310 100 C CA 1.673 60.715 59.018 0.039 0.000 1.709 100 C CB -0.133 27.672 27.740 0.107 0.000 2.163 100 C HN 1.032 nan 8.230 nan 0.000 0.517 101 G N -1.053 107.770 108.800 0.039 0.000 2.336 101 G HA2 -0.178 3.782 3.960 0.000 0.000 0.233 101 G HA3 -0.178 3.782 3.960 0.000 0.000 0.233 101 G C 0.206 175.116 174.900 0.017 0.000 1.053 101 G CA 0.478 45.593 45.100 0.024 0.000 0.625 101 G HN 0.580 nan 8.290 nan 0.000 0.511 102 Q N 0.767 120.572 119.800 0.008 0.000 2.849 102 Q HA 0.351 4.691 4.340 0.000 0.000 0.289 102 Q C -2.099 173.915 176.000 0.024 0.000 1.012 102 Q CA -1.154 54.656 55.803 0.012 0.000 0.899 102 Q CB 1.886 30.623 28.738 -0.001 0.000 1.235 102 Q HN 0.504 nan 8.270 nan 0.000 0.457 103 P HA 0.083 nan 4.420 nan 0.000 0.261 103 P C 0.502 177.849 177.300 0.079 0.000 1.352 103 P CA 0.143 63.289 63.100 0.076 0.000 0.891 103 P CB 0.806 32.562 31.700 0.093 0.000 1.383 104 Q N 0.532 120.368 119.800 0.059 0.000 2.096 104 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 104 Q C 2.390 178.426 176.000 0.060 0.000 0.982 104 Q CA 1.932 57.770 55.803 0.059 0.000 0.850 104 Q CB -0.701 28.062 28.738 0.042 0.000 0.901 104 Q HN 0.369 nan 8.270 nan 0.000 0.422 105 Q N 0.005 119.835 119.800 0.051 0.000 2.119 105 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 105 Q C 1.940 177.981 176.000 0.069 0.000 0.972 105 Q CA 0.887 56.719 55.803 0.047 0.000 0.847 105 Q CB -0.128 28.631 28.738 0.035 0.000 0.903 105 Q HN 0.467 nan 8.270 nan 0.000 0.433 106 L N 0.226 121.506 121.223 0.096 0.000 2.027 106 L HA -0.165 4.175 4.340 0.000 0.000 0.206 106 L C 2.210 179.159 176.870 0.133 0.000 1.074 106 L CA 1.119 56.040 54.840 0.135 0.000 0.745 106 L CB -0.188 41.987 42.059 0.194 0.000 0.898 106 L HN 0.415 nan 8.230 nan 0.000 0.433 107 L N -0.731 120.578 121.223 0.144 0.000 2.141 107 L HA -0.250 4.090 4.340 0.000 0.000 0.209 107 L C 2.632 179.598 176.870 0.160 0.000 1.094 107 L CA 1.127 56.094 54.840 0.212 0.000 0.763 107 L CB -0.294 41.896 42.059 0.217 0.000 0.908 107 L HN 0.401 nan 8.230 nan 0.000 0.437 108 Q N -0.838 119.005 119.800 0.071 0.000 2.050 108 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 108 Q C 2.331 178.309 176.000 -0.037 0.000 0.980 108 Q CA 1.570 57.367 55.803 -0.009 0.000 0.840 108 Q CB -0.116 28.623 28.738 0.003 0.000 0.898 108 Q HN 0.327 nan 8.270 nan 0.000 0.424 109 V N 0.859 120.780 119.914 0.011 0.000 2.287 109 V HA -0.271 3.849 4.120 0.000 0.000 0.248 109 V C 2.159 178.253 176.094 0.000 0.000 1.053 109 V CA 1.385 63.690 62.300 0.009 0.000 1.027 109 V CB -0.488 31.359 31.823 0.040 0.000 0.646 109 V HN 0.319 nan 8.190 nan 0.000 0.447 110 L N -0.134 121.118 121.223 0.049 0.000 2.079 110 L HA -0.177 4.163 4.340 0.000 0.000 0.210 110 L C 2.489 179.339 176.870 -0.033 0.000 1.081 110 L CA 1.770 56.668 54.840 0.096 0.000 0.752 110 L CB -1.326 40.879 42.059 0.244 0.000 0.896 110 L HN 0.403 nan 8.230 nan 0.000 0.433 111 Q N -0.639 118.957 119.800 -0.340 0.000 2.124 111 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 111 Q C 1.874 177.636 176.000 -0.397 0.000 0.977 111 Q CA 1.263 56.535 55.803 -0.886 0.000 0.850 111 Q CB 0.127 28.235 28.738 -1.051 0.000 0.901 111 Q HN 0.543 nan 8.270 nan 0.000 0.429 112 Q N -0.924 118.748 119.800 -0.214 0.000 2.378 112 Q HA -0.002 4.338 4.340 0.000 0.000 0.205 112 Q C 1.445 177.399 176.000 -0.075 0.000 0.954 112 Q CA 1.034 56.763 55.803 -0.124 0.000 0.901 112 Q CB 0.386 29.075 28.738 -0.082 0.000 0.981 112 Q HN 0.330 nan 8.270 nan 0.000 0.483 113 T N 0.073 114.593 114.554 -0.057 0.000 3.042 113 T HA 0.215 4.565 4.350 0.000 0.000 0.245 113 T C 0.893 175.597 174.700 0.007 0.000 1.029 113 T CA 0.049 62.141 62.100 -0.014 0.000 1.120 113 T CB 0.393 69.265 68.868 0.006 0.000 0.917 113 T HN 0.035 nan 8.240 nan 0.000 0.467 114 L N 2.223 123.458 121.223 0.020 0.000 2.357 114 L HA 0.418 4.758 4.340 0.000 0.000 0.273 114 L C -2.397 174.501 176.870 0.046 0.000 1.080 114 L CA -2.513 52.366 54.840 0.066 0.000 0.803 114 L CB 0.401 42.549 42.059 0.147 0.000 1.174 114 L HN -0.088 nan 8.230 nan 0.000 0.443 115 P HA 0.062 nan 4.420 nan 0.000 0.266 115 P C -2.099 175.237 177.300 0.059 0.000 1.195 115 P CA -0.910 62.214 63.100 0.039 0.000 0.768 115 P CB 0.123 31.844 31.700 0.034 0.000 0.838 116 P HA -0.187 nan 4.420 nan 0.000 0.217 116 P C -1.038 176.323 177.300 0.101 0.000 1.158 116 P CA 2.573 65.722 63.100 0.082 0.000 0.887 116 P CB -1.611 30.113 31.700 0.040 0.000 0.792 117 P HA -0.060 nan 4.420 nan 0.000 0.221 117 P C 1.502 178.780 177.300 -0.037 0.000 1.150 117 P CA 1.127 64.216 63.100 -0.017 0.000 0.800 117 P CB -0.372 31.285 31.700 -0.072 0.000 0.787 118 V N -0.602 119.302 119.914 -0.016 0.000 2.379 118 V HA -0.185 3.935 4.120 0.000 0.000 0.245 118 V C 2.391 178.530 176.094 0.074 0.000 1.044 118 V CA 1.430 63.734 62.300 0.007 0.000 1.036 118 V CB -1.445 30.419 31.823 0.068 0.000 0.664 118 V HN -0.042 nan 8.190 nan 0.000 0.453 119 F N 0.894 120.837 119.950 -0.013 0.000 2.171 119 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 119 F C 2.515 178.311 175.800 -0.008 0.000 1.090 119 F CA 1.624 59.622 58.000 -0.004 0.000 1.293 119 F CB -0.188 38.811 39.000 -0.002 0.000 1.013 119 F HN 0.089 nan 8.300 nan 0.000 0.486 120 Q N -0.081 119.699 119.800 -0.034 0.000 2.119 120 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 120 Q C 2.357 178.268 176.000 -0.149 0.000 0.972 120 Q CA 1.637 57.368 55.803 -0.120 0.000 0.847 120 Q CB -0.498 28.231 28.738 -0.016 0.000 0.903 120 Q HN 0.509 nan 8.270 nan 0.000 0.433 121 M N -0.132 119.405 119.600 -0.105 0.000 2.202 121 M HA -0.195 4.285 4.480 0.000 0.000 0.262 121 M C 2.079 178.309 176.300 -0.116 0.000 1.063 121 M CA 0.975 56.222 55.300 -0.089 0.000 1.097 121 M CB -0.258 32.308 32.600 -0.056 0.000 1.382 121 M HN 0.138 nan 8.290 nan 0.000 0.413 122 L N 0.511 121.629 121.223 -0.176 0.000 2.027 122 L HA -0.128 4.212 4.340 0.000 0.000 0.206 122 L C 2.058 178.782 176.870 -0.243 0.000 1.074 122 L CA 1.690 56.410 54.840 -0.200 0.000 0.745 122 L CB -0.405 41.508 42.059 -0.243 0.000 0.898 122 L HN 0.225 nan 8.230 nan 0.000 0.433 123 L N -1.215 119.784 121.223 -0.373 0.000 2.191 123 L HA -0.193 4.147 4.340 0.000 0.000 0.212 123 L C 2.160 178.938 176.870 -0.154 0.000 1.103 123 L CA 1.507 56.175 54.840 -0.288 0.000 0.769 123 L CB -0.954 40.906 42.059 -0.332 0.000 0.908 123 L HN 0.310 nan 8.230 nan 0.000 0.438 124 T N -1.287 113.188 114.554 -0.131 0.000 2.978 124 T HA -0.029 4.321 4.350 0.000 0.000 0.262 124 T C 1.722 176.384 174.700 -0.064 0.000 1.063 124 T CA 0.594 62.645 62.100 -0.082 0.000 1.140 124 T CB 0.095 68.921 68.868 -0.070 0.000 0.886 124 T HN 0.158 nan 8.240 nan 0.000 0.470 125 K N 1.033 121.391 120.400 -0.070 0.000 2.487 125 K HA 0.224 4.544 4.320 0.000 0.000 0.192 125 K C 0.784 177.357 176.600 -0.044 0.000 1.027 125 K CA 0.057 56.313 56.287 -0.052 0.000 1.054 125 K CB -0.180 32.290 32.500 -0.050 0.000 0.824 125 K HN 0.381 nan 8.250 nan 0.000 0.510 126 L N 0.000 121.192 121.223 -0.052 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 126 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502