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 1s0p_1_A DATA FIRST_RESID 51 DATA SEQUENCE SVKEFQNLVD QHITPFVALS KKLAPEVGNQ VEQLVKAIDA EKALINTASQ DATA SEQUENCE SKKPSQETLL ELIKPLNNFA AEVGKIRDSN RSSKFFNNLS AISESIGFLS DATA SEQUENCE WVVVEPTPGP HVAEMRGSAE FYTNRILKEF KGVNQDQVDW VSNYVNFLKD DATA SEQUENCE LEKYIKQYHT TGLTWNPKGG DAKSAT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.595 174.600 -0.009 0.000 1.055 51 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 51 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 52 V N 1.495 121.437 119.914 0.046 0.000 2.469 52 V HA -0.144 3.954 4.120 -0.036 0.000 0.251 52 V C 2.662 178.803 176.094 0.078 0.000 1.064 52 V CA 2.708 65.056 62.300 0.079 0.000 1.066 52 V CB -0.915 30.929 31.823 0.036 0.000 0.667 52 V HN 0.970 nan 8.190 nan 0.000 0.461 53 K N 0.510 120.929 120.400 0.030 0.000 2.147 53 K HA -0.199 4.099 4.320 -0.036 0.000 0.205 53 K C 1.822 178.421 176.600 -0.001 0.000 1.049 53 K CA 1.607 57.905 56.287 0.019 0.000 0.936 53 K CB -0.230 32.275 32.500 0.007 0.000 0.722 53 K HN 0.412 nan 8.250 nan 0.000 0.446 54 E N -0.689 119.496 120.200 -0.024 0.000 2.150 54 E HA -0.071 4.258 4.350 -0.036 0.000 0.193 54 E C 1.548 178.054 176.600 -0.156 0.000 0.985 54 E CA 0.927 57.302 56.400 -0.041 0.000 0.814 54 E CB -0.303 29.373 29.700 -0.040 0.000 0.752 54 E HN 0.395 nan 8.360 nan 0.000 0.466 55 F N 0.916 120.639 119.950 -0.378 0.000 2.163 55 F HA -0.177 4.329 4.527 -0.036 0.000 0.297 55 F C 2.339 178.032 175.800 -0.178 0.000 1.094 55 F CA 1.318 59.014 58.000 -0.508 0.000 1.290 55 F CB 0.047 38.812 39.000 -0.392 0.000 1.017 55 F HN -0.030 nan 8.300 nan 0.000 0.483 56 Q N 0.926 120.744 119.800 0.030 0.000 2.170 56 Q HA -0.191 4.127 4.340 -0.036 0.000 0.203 56 Q C 1.754 177.698 176.000 -0.092 0.000 0.976 56 Q CA 1.901 57.695 55.803 -0.015 0.000 0.858 56 Q CB -0.548 28.218 28.738 0.048 0.000 0.907 56 Q HN 0.331 nan 8.270 nan 0.000 0.433 57 N N -0.180 118.466 118.700 -0.091 0.000 2.149 57 N HA -0.144 4.575 4.740 -0.036 0.000 0.188 57 N C 1.550 176.980 175.510 -0.133 0.000 1.019 57 N CA 1.309 54.303 53.050 -0.094 0.000 0.857 57 N CB -0.244 38.205 38.487 -0.063 0.000 0.997 57 N HN 0.326 nan 8.380 nan 0.000 0.426 58 L N -0.008 121.114 121.223 -0.168 0.000 2.093 58 L HA -0.075 4.243 4.340 -0.036 0.000 0.208 58 L C 2.206 179.068 176.870 -0.014 0.000 1.085 58 L CA 0.576 55.368 54.840 -0.080 0.000 0.755 58 L CB -0.428 41.530 42.059 -0.169 0.000 0.904 58 L HN -0.047 nan 8.230 nan 0.000 0.435 59 V N -0.278 119.552 119.914 -0.139 0.000 2.343 59 V HA -0.275 3.823 4.120 -0.036 0.000 0.247 59 V C 2.114 178.138 176.094 -0.117 0.000 1.051 59 V CA 1.867 64.076 62.300 -0.152 0.000 1.036 59 V CB -0.510 31.218 31.823 -0.159 0.000 0.654 59 V HN 0.409 nan 8.190 nan 0.000 0.451 60 D N -0.539 119.795 120.400 -0.111 0.000 2.117 60 D HA -0.200 4.418 4.640 -0.036 0.000 0.197 60 D C 2.182 178.401 176.300 -0.134 0.000 0.987 60 D CA 1.520 55.461 54.000 -0.099 0.000 0.829 60 D CB -0.187 40.561 40.800 -0.086 0.000 0.961 60 D HN 0.536 nan 8.370 nan 0.000 0.460 61 Q N -0.802 118.865 119.800 -0.221 0.000 2.083 61 Q HA -0.141 4.177 4.340 -0.036 0.000 0.198 61 Q C 1.541 177.303 176.000 -0.397 0.000 0.969 61 Q CA 1.185 56.765 55.803 -0.372 0.000 0.838 61 Q CB 0.244 28.615 28.738 -0.610 0.000 0.900 61 Q HN 0.412 nan 8.270 nan 0.000 0.436 62 H N -1.118 117.927 119.070 -0.041 0.000 2.481 62 H HA 0.086 4.620 4.556 -0.037 0.000 0.291 62 H C 2.073 177.339 175.328 -0.102 0.000 1.009 62 H CA 0.296 56.310 56.048 -0.056 0.000 1.282 62 H CB 0.403 30.154 29.762 -0.017 0.000 1.457 62 H HN 0.198 nan 8.280 nan 0.000 0.525 63 I N 1.203 121.734 120.570 -0.064 0.000 2.233 63 I HA -0.159 3.989 4.170 -0.036 0.000 0.243 63 I C 2.236 178.365 176.117 0.021 0.000 1.093 63 I CA 0.886 62.113 61.300 -0.122 0.000 1.380 63 I CB -1.114 36.692 38.000 -0.325 0.000 1.067 63 I HN 0.134 nan 8.210 nan 0.000 0.413 64 T N 2.916 117.458 114.554 -0.020 0.000 2.565 64 T HA -0.139 4.189 4.350 -0.036 0.000 0.265 64 T C -0.277 174.437 174.700 0.024 0.000 1.082 64 T CA 2.588 64.683 62.100 -0.008 0.000 1.173 64 T CB -1.385 67.466 68.868 -0.029 0.000 0.864 64 T HN 0.276 nan 8.240 nan 0.000 0.425 65 P HA -0.049 nan 4.420 nan 0.000 0.218 65 P C 1.410 178.775 177.300 0.108 0.000 1.149 65 P CA 0.925 64.062 63.100 0.061 0.000 0.817 65 P CB -0.245 31.491 31.700 0.060 0.000 0.785 66 F N 1.243 121.161 119.950 -0.053 0.000 2.134 66 F HA -0.156 4.348 4.527 -0.038 0.000 0.299 66 F C 2.079 177.859 175.800 -0.034 0.000 1.097 66 F CA 1.165 59.108 58.000 -0.095 0.000 1.264 66 F CB -0.936 37.946 39.000 -0.196 0.000 1.001 66 F HN -0.316 nan 8.300 nan 0.000 0.479 67 V N 0.443 120.327 119.914 -0.050 0.000 2.295 67 V HA -0.296 3.802 4.120 -0.036 0.000 0.246 67 V C 2.761 178.787 176.094 -0.113 0.000 1.049 67 V CA 1.831 64.055 62.300 -0.127 0.000 1.024 67 V CB -1.548 30.248 31.823 -0.044 0.000 0.648 67 V HN 0.462 nan 8.190 nan 0.000 0.447 68 A N -0.405 122.382 122.820 -0.056 0.000 1.902 68 A HA -0.167 4.131 4.320 -0.036 0.000 0.217 68 A C 2.215 179.771 177.584 -0.047 0.000 1.181 68 A CA 1.820 53.831 52.037 -0.045 0.000 0.623 68 A CB -0.557 18.431 19.000 -0.019 0.000 0.818 68 A HN 0.498 nan 8.150 nan 0.000 0.443 69 L N -0.412 120.803 121.223 -0.015 0.000 2.083 69 L HA -0.162 4.156 4.340 -0.036 0.000 0.209 69 L C 2.871 179.728 176.870 -0.022 0.000 1.083 69 L CA 1.378 56.237 54.840 0.031 0.000 0.752 69 L CB -0.354 41.812 42.059 0.179 0.000 0.899 69 L HN 0.334 nan 8.230 nan 0.000 0.433 70 S N -0.220 115.440 115.700 -0.067 0.000 2.356 70 S HA -0.206 4.243 4.470 -0.036 0.000 0.223 70 S C 1.934 176.412 174.600 -0.204 0.000 1.032 70 S CA 1.346 59.462 58.200 -0.140 0.000 1.005 70 S CB -0.155 62.918 63.200 -0.210 0.000 0.867 70 S HN 0.352 nan 8.310 nan 0.000 0.449 71 K N 0.946 121.251 120.400 -0.159 0.000 2.148 71 K HA -0.031 4.267 4.320 -0.036 0.000 0.204 71 K C 2.223 178.727 176.600 -0.160 0.000 1.050 71 K CA 0.890 57.088 56.287 -0.149 0.000 0.942 71 K CB -0.079 32.358 32.500 -0.106 0.000 0.724 71 K HN 0.202 nan 8.250 nan 0.000 0.446 72 K N 1.019 121.333 120.400 -0.143 0.000 2.103 72 K HA -0.044 4.254 4.320 -0.036 0.000 0.204 72 K C 2.001 178.481 176.600 -0.200 0.000 1.052 72 K CA 0.703 56.909 56.287 -0.134 0.000 0.945 72 K CB 0.106 32.553 32.500 -0.089 0.000 0.722 72 K HN 0.042 nan 8.250 nan 0.000 0.443 73 L N 0.121 121.171 121.223 -0.288 0.000 2.027 73 L HA -0.046 4.272 4.340 -0.036 0.000 0.206 73 L C 0.665 177.096 176.870 -0.732 0.000 1.074 73 L CA 0.791 55.369 54.840 -0.436 0.000 0.745 73 L CB -0.063 41.672 42.059 -0.540 0.000 0.898 73 L HN 0.160 nan 8.230 nan 0.000 0.433 74 A N -2.205 120.179 122.820 -0.726 0.000 2.594 74 A HA 0.425 4.723 4.320 -0.036 0.000 0.296 74 A C -2.209 175.122 177.584 -0.422 0.000 1.056 74 A CA -0.801 50.769 52.037 -0.778 0.000 0.693 74 A CB 0.573 18.658 19.000 -1.526 0.000 1.278 74 A HN -0.162 nan 8.150 nan 0.000 0.408 75 P HA -0.186 nan 4.420 nan 0.000 0.217 75 P C 0.935 178.150 177.300 -0.142 0.000 1.150 75 P CA 1.859 64.859 63.100 -0.166 0.000 0.832 75 P CB 0.200 31.835 31.700 -0.108 0.000 0.787 76 E N 0.297 120.413 120.200 -0.140 0.000 2.216 76 E HA -0.042 4.286 4.350 -0.036 0.000 0.192 76 E C 2.020 178.559 176.600 -0.102 0.000 0.988 76 E CA 0.726 57.077 56.400 -0.082 0.000 0.834 76 E CB -1.408 28.275 29.700 -0.028 0.000 0.772 76 E HN 0.085 nan 8.360 nan 0.000 0.479 77 V N 2.004 121.806 119.914 -0.186 0.000 2.307 77 V HA -0.152 3.946 4.120 -0.036 0.000 0.245 77 V C 2.645 178.657 176.094 -0.136 0.000 1.045 77 V CA 2.057 64.251 62.300 -0.177 0.000 1.024 77 V CB -1.163 30.457 31.823 -0.339 0.000 0.651 77 V HN 0.468 nan 8.190 nan 0.000 0.449 78 G N -0.024 108.675 108.800 -0.168 0.000 2.440 78 G HA2 -0.379 3.559 3.960 -0.036 0.000 0.218 78 G HA3 -0.379 3.559 3.960 -0.036 0.000 0.218 78 G C 1.441 176.290 174.900 -0.085 0.000 1.154 78 G CA 1.363 46.385 45.100 -0.130 0.000 0.767 78 G HN 0.580 nan 8.290 nan 0.000 0.552 79 N N -0.134 118.524 118.700 -0.070 0.000 2.142 79 N HA -0.100 4.618 4.740 -0.036 0.000 0.186 79 N C 2.145 177.643 175.510 -0.019 0.000 1.023 79 N CA 1.582 54.609 53.050 -0.038 0.000 0.852 79 N CB -0.293 38.178 38.487 -0.026 0.000 0.998 79 N HN 0.454 nan 8.380 nan 0.000 0.424 80 Q N -0.184 119.606 119.800 -0.017 0.000 2.084 80 Q HA -0.095 4.223 4.340 -0.036 0.000 0.202 80 Q C 1.683 177.691 176.000 0.015 0.000 0.978 80 Q CA 1.399 57.208 55.803 0.009 0.000 0.844 80 Q CB 0.073 28.819 28.738 0.013 0.000 0.898 80 Q HN 0.281 nan 8.270 nan 0.000 0.426 81 V N 1.274 121.185 119.914 -0.004 0.000 2.626 81 V HA -0.206 3.892 4.120 -0.036 0.000 0.252 81 V C 1.868 177.951 176.094 -0.019 0.000 1.067 81 V CA 1.751 64.053 62.300 0.002 0.000 1.081 81 V CB -0.481 31.294 31.823 -0.080 0.000 0.686 81 V HN 0.378 nan 8.190 nan 0.000 0.468 82 E N -0.231 119.945 120.200 -0.040 0.000 2.153 82 E HA -0.275 4.053 4.350 -0.036 0.000 0.194 82 E C 2.276 178.827 176.600 -0.082 0.000 0.988 82 E CA 1.236 57.604 56.400 -0.054 0.000 0.811 82 E CB -0.101 29.573 29.700 -0.044 0.000 0.746 82 E HN 0.664 nan 8.360 nan 0.000 0.466 83 Q N 0.205 119.975 119.800 -0.050 0.000 2.172 83 Q HA -0.111 4.207 4.340 -0.036 0.000 0.200 83 Q C 2.299 178.207 176.000 -0.153 0.000 0.964 83 Q CA 0.454 56.201 55.803 -0.093 0.000 0.855 83 Q CB 0.002 28.774 28.738 0.056 0.000 0.918 83 Q HN 0.182 nan 8.270 nan 0.000 0.444 84 L N 0.031 121.236 121.223 -0.031 0.000 2.042 84 L HA -0.170 4.148 4.340 -0.036 0.000 0.210 84 L C 2.019 178.862 176.870 -0.045 0.000 1.076 84 L CA 1.538 56.392 54.840 0.022 0.000 0.749 84 L CB -0.508 41.628 42.059 0.129 0.000 0.893 84 L HN -0.032 nan 8.230 nan 0.000 0.432 85 V N -0.204 119.666 119.914 -0.074 0.000 2.343 85 V HA -0.287 3.811 4.120 -0.036 0.000 0.247 85 V C 2.619 178.606 176.094 -0.178 0.000 1.051 85 V CA 2.109 64.356 62.300 -0.089 0.000 1.036 85 V CB -0.658 31.122 31.823 -0.071 0.000 0.654 85 V HN 0.482 nan 8.190 nan 0.000 0.451 86 K N 0.178 120.365 120.400 -0.355 0.000 2.057 86 K HA -0.130 4.168 4.320 -0.036 0.000 0.207 86 K C 2.292 178.459 176.600 -0.722 0.000 1.049 86 K CA 1.468 57.394 56.287 -0.603 0.000 0.931 86 K CB -0.396 31.519 32.500 -0.975 0.000 0.714 86 K HN 0.482 nan 8.250 nan 0.000 0.440 87 A N 1.423 123.822 122.820 -0.701 0.000 1.898 87 A HA -0.131 4.167 4.320 -0.036 0.000 0.216 87 A C 2.108 179.691 177.584 -0.001 0.000 1.181 87 A CA 1.208 53.115 52.037 -0.216 0.000 0.620 87 A CB -0.544 18.436 19.000 -0.034 0.000 0.819 87 A HN 0.166 nan 8.150 nan 0.000 0.442 88 I N -0.118 120.484 120.570 0.054 0.000 2.226 88 I HA -0.249 3.899 4.170 -0.036 0.000 0.245 88 I C 1.865 178.112 176.117 0.217 0.000 1.100 88 I CA 1.500 62.948 61.300 0.247 0.000 1.374 88 I CB -0.451 37.684 38.000 0.225 0.000 1.057 88 I HN 0.236 nan 8.210 nan 0.000 0.413 89 D N 1.027 121.476 120.400 0.081 0.000 2.117 89 D HA -0.150 4.468 4.640 -0.036 0.000 0.197 89 D C 2.251 178.579 176.300 0.047 0.000 0.987 89 D CA 1.574 55.614 54.000 0.067 0.000 0.829 89 D CB -0.165 40.640 40.800 0.009 0.000 0.961 89 D HN 0.346 nan 8.370 nan 0.000 0.460 90 A N 0.598 123.445 122.820 0.045 0.000 1.933 90 A HA -0.199 4.099 4.320 -0.036 0.000 0.218 90 A C 2.126 179.700 177.584 -0.016 0.000 1.175 90 A CA 1.848 53.921 52.037 0.060 0.000 0.628 90 A CB -0.556 18.552 19.000 0.179 0.000 0.814 90 A HN 0.257 nan 8.150 nan 0.000 0.444 91 E N 0.053 120.239 120.200 -0.023 0.000 2.077 91 E HA -0.223 4.105 4.350 -0.036 0.000 0.193 91 E C 2.052 178.447 176.600 -0.342 0.000 0.989 91 E CA 1.582 57.885 56.400 -0.161 0.000 0.800 91 E CB -0.155 29.518 29.700 -0.045 0.000 0.746 91 E HN 0.594 nan 8.360 nan 0.000 0.452 92 K N -0.032 120.188 120.400 -0.299 0.000 2.063 92 K HA -0.189 4.109 4.320 -0.036 0.000 0.208 92 K C 2.044 178.519 176.600 -0.207 0.000 1.048 92 K CA 1.339 57.403 56.287 -0.373 0.000 0.928 92 K CB -0.260 32.242 32.500 0.004 0.000 0.713 92 K HN 0.202 nan 8.250 nan 0.000 0.442 93 A N 1.182 123.935 122.820 -0.111 0.000 1.933 93 A HA -0.146 4.152 4.320 -0.036 0.000 0.218 93 A C 2.013 179.524 177.584 -0.122 0.000 1.175 93 A CA 1.301 53.289 52.037 -0.082 0.000 0.628 93 A CB -0.494 18.488 19.000 -0.030 0.000 0.814 93 A HN 0.409 nan 8.150 nan 0.000 0.444 94 L N -0.258 120.864 121.223 -0.169 0.000 2.109 94 L HA -0.050 4.268 4.340 -0.036 0.000 0.207 94 L C 2.037 178.717 176.870 -0.318 0.000 1.086 94 L CA 1.421 56.139 54.840 -0.204 0.000 0.760 94 L CB -0.327 41.600 42.059 -0.220 0.000 0.910 94 L HN 0.322 nan 8.230 nan 0.000 0.437 95 I N 0.107 120.464 120.570 -0.354 0.000 2.226 95 I HA -0.284 3.864 4.170 -0.036 0.000 0.245 95 I C 2.275 178.261 176.117 -0.220 0.000 1.100 95 I CA 1.553 62.654 61.300 -0.331 0.000 1.374 95 I CB -1.452 36.375 38.000 -0.289 0.000 1.057 95 I HN 0.454 nan 8.210 nan 0.000 0.413 96 N N 0.788 119.391 118.700 -0.161 0.000 2.106 96 N HA -0.158 4.561 4.740 -0.036 0.000 0.188 96 N C 1.769 177.217 175.510 -0.103 0.000 1.029 96 N CA 2.097 55.090 53.050 -0.096 0.000 0.848 96 N CB -0.084 38.367 38.487 -0.060 0.000 1.007 96 N HN 0.164 nan 8.380 nan 0.000 0.423 97 T N -0.205 114.281 114.554 -0.113 0.000 2.720 97 T HA -0.122 4.206 4.350 -0.036 0.000 0.268 97 T C 1.789 176.415 174.700 -0.123 0.000 1.037 97 T CA 1.446 63.506 62.100 -0.066 0.000 1.144 97 T CB -0.631 68.220 68.868 -0.028 0.000 0.864 97 T HN 0.448 nan 8.240 nan 0.000 0.444 98 A N 1.666 124.240 122.820 -0.410 0.000 1.930 98 A HA -0.078 4.221 4.320 -0.036 0.000 0.217 98 A C 2.525 179.923 177.584 -0.310 0.000 1.175 98 A CA 1.978 53.526 52.037 -0.814 0.000 0.627 98 A CB -0.826 17.188 19.000 -1.644 0.000 0.815 98 A HN 0.606 nan 8.150 nan 0.000 0.443 99 S N -0.802 114.788 115.700 -0.184 0.000 2.469 99 S HA -0.157 4.291 4.470 -0.036 0.000 0.238 99 S C 1.434 176.036 174.600 0.004 0.000 0.998 99 S CA 1.406 59.573 58.200 -0.055 0.000 0.957 99 S CB -0.298 62.886 63.200 -0.027 0.000 0.764 99 S HN 0.700 nan 8.310 nan 0.000 0.514 100 Q N 0.184 119.992 119.800 0.014 0.000 2.189 100 Q HA 0.393 4.712 4.340 -0.036 0.000 0.223 100 Q C -0.576 175.481 176.000 0.095 0.000 0.828 100 Q CA -0.187 55.645 55.803 0.048 0.000 0.967 100 Q CB 1.085 29.843 28.738 0.033 0.000 1.139 100 Q HN 0.429 nan 8.270 nan 0.000 0.497 101 S N 0.184 115.985 115.700 0.168 0.000 2.564 101 S HA 0.378 4.827 4.470 -0.036 0.000 0.274 101 S C -0.861 173.945 174.600 0.343 0.000 1.124 101 S CA -0.951 57.395 58.200 0.244 0.000 0.869 101 S CB 2.057 65.460 63.200 0.338 0.000 1.105 101 S HN 0.037 nan 8.310 nan 0.000 0.472 102 K N 1.469 121.985 120.400 0.193 0.000 2.355 102 K HA 0.136 4.435 4.320 -0.036 0.000 0.270 102 K C 0.161 176.743 176.600 -0.029 0.000 1.003 102 K CA -0.237 56.119 56.287 0.115 0.000 0.957 102 K CB 0.475 32.990 32.500 0.025 0.000 0.939 102 K HN 0.420 nan 8.250 nan 0.000 0.482 103 K N 4.204 124.489 120.400 -0.192 0.000 2.472 103 K HA 0.003 4.301 4.320 -0.036 0.000 0.280 103 K C -1.943 174.254 176.600 -0.672 0.000 1.028 103 K CA -0.976 54.778 56.287 -0.888 0.000 1.045 103 K CB 0.324 32.460 32.500 -0.606 0.000 0.902 103 K HN 0.352 nan 8.250 nan 0.000 0.478 104 P HA 0.051 nan 4.420 nan 0.000 0.279 104 P C -0.734 176.369 177.300 -0.328 0.000 1.276 104 P CA -0.589 62.241 63.100 -0.449 0.000 0.801 104 P CB 0.765 32.225 31.700 -0.401 0.000 1.127 105 S N -0.708 114.869 115.700 -0.204 0.000 2.608 105 S HA -0.011 4.437 4.470 -0.036 0.000 0.261 105 S C 1.344 175.859 174.600 -0.142 0.000 1.314 105 S CA -0.424 57.687 58.200 -0.149 0.000 0.992 105 S CB 0.348 63.487 63.200 -0.101 0.000 0.935 105 S HN 0.565 nan 8.310 nan 0.000 0.564 106 Q N 0.568 120.305 119.800 -0.106 0.000 2.135 106 Q HA -0.214 4.104 4.340 -0.036 0.000 0.204 106 Q C 1.901 177.860 176.000 -0.069 0.000 0.981 106 Q CA 2.075 57.828 55.803 -0.083 0.000 0.856 106 Q CB -0.363 28.340 28.738 -0.059 0.000 0.902 106 Q HN 0.978 nan 8.270 nan 0.000 0.425 107 E N -0.911 119.250 120.200 -0.064 0.000 2.072 107 E HA -0.130 4.199 4.350 -0.036 0.000 0.191 107 E C 1.647 178.214 176.600 -0.055 0.000 0.985 107 E CA 1.624 57.993 56.400 -0.051 0.000 0.801 107 E CB 0.137 29.810 29.700 -0.046 0.000 0.750 107 E HN 0.309 nan 8.360 nan 0.000 0.452 108 T N 1.975 116.487 114.554 -0.070 0.000 2.821 108 T HA -0.098 4.230 4.350 -0.036 0.000 0.267 108 T C 1.674 176.336 174.700 -0.064 0.000 1.046 108 T CA 0.497 62.556 62.100 -0.068 0.000 1.139 108 T CB -0.112 68.702 68.868 -0.090 0.000 0.871 108 T HN 0.115 nan 8.240 nan 0.000 0.454 109 L N 1.218 122.390 121.223 -0.085 0.000 2.046 109 L HA 0.044 4.362 4.340 -0.036 0.000 0.208 109 L C 2.179 179.027 176.870 -0.036 0.000 1.077 109 L CA 1.632 56.436 54.840 -0.060 0.000 0.747 109 L CB -1.169 40.841 42.059 -0.081 0.000 0.896 109 L HN 0.331 nan 8.230 nan 0.000 0.432 110 L N -0.583 120.615 121.223 -0.042 0.000 2.191 110 L HA -0.192 4.126 4.340 -0.036 0.000 0.212 110 L C 2.537 179.387 176.870 -0.033 0.000 1.103 110 L CA 0.853 55.672 54.840 -0.035 0.000 0.769 110 L CB -0.390 41.649 42.059 -0.033 0.000 0.908 110 L HN 0.282 nan 8.230 nan 0.000 0.438 111 E N -0.154 120.027 120.200 -0.032 0.000 2.076 111 E HA -0.105 4.223 4.350 -0.036 0.000 0.190 111 E C 2.245 178.829 176.600 -0.025 0.000 0.979 111 E CA 0.798 57.180 56.400 -0.029 0.000 0.807 111 E CB -0.154 29.529 29.700 -0.027 0.000 0.761 111 E HN 0.298 nan 8.360 nan 0.000 0.454 112 L N 0.724 121.939 121.223 -0.014 0.000 2.131 112 L HA -0.130 4.188 4.340 -0.036 0.000 0.210 112 L C 2.278 179.138 176.870 -0.017 0.000 1.092 112 L CA 0.910 55.750 54.840 0.000 0.000 0.759 112 L CB -0.593 41.491 42.059 0.042 0.000 0.903 112 L HN 0.096 nan 8.230 nan 0.000 0.435 113 I N -1.065 119.487 120.570 -0.030 0.000 3.111 113 I HA -0.136 4.013 4.170 -0.036 0.000 0.272 113 I C 2.170 178.256 176.117 -0.051 0.000 1.268 113 I CA 0.882 62.153 61.300 -0.048 0.000 1.467 113 I CB -0.391 37.578 38.000 -0.053 0.000 1.087 113 I HN 0.160 nan 8.210 nan 0.000 0.467 114 K N 0.765 121.133 120.400 -0.053 0.000 2.063 114 K HA -0.156 4.142 4.320 -0.036 0.000 0.208 114 K C -0.446 176.086 176.600 -0.112 0.000 1.048 114 K CA 1.853 58.097 56.287 -0.072 0.000 0.928 114 K CB -1.317 31.143 32.500 -0.066 0.000 0.713 114 K HN 0.327 nan 8.250 nan 0.000 0.442 115 P HA -0.140 nan 4.420 nan 0.000 0.216 115 P C 1.055 178.235 177.300 -0.199 0.000 1.153 115 P CA 0.981 63.949 63.100 -0.221 0.000 0.848 115 P CB 0.104 31.742 31.700 -0.104 0.000 0.787 116 L N -0.481 120.736 121.223 -0.009 0.000 2.012 116 L HA -0.203 4.115 4.340 -0.036 0.000 0.210 116 L C 1.932 178.820 176.870 0.031 0.000 1.073 116 L CA 1.953 56.847 54.840 0.090 0.000 0.748 116 L CB -1.846 40.217 42.059 0.007 0.000 0.891 116 L HN 0.031 nan 8.230 nan 0.000 0.431 117 N N -0.743 117.937 118.700 -0.033 0.000 2.166 117 N HA -0.178 4.541 4.740 -0.036 0.000 0.186 117 N C 1.454 176.935 175.510 -0.047 0.000 1.019 117 N CA 0.933 53.966 53.050 -0.030 0.000 0.856 117 N CB -0.164 38.301 38.487 -0.036 0.000 0.993 117 N HN 0.401 nan 8.380 nan 0.000 0.426 118 N N 0.689 119.307 118.700 -0.136 0.000 2.188 118 N HA -0.087 4.631 4.740 -0.036 0.000 0.184 118 N C 1.281 176.703 175.510 -0.148 0.000 1.018 118 N CA 0.947 53.886 53.050 -0.186 0.000 0.858 118 N CB -0.351 37.951 38.487 -0.309 0.000 0.989 118 N HN 0.201 nan 8.380 nan 0.000 0.426 119 F N 1.446 121.390 119.950 -0.009 0.000 2.186 119 F HA 0.033 4.556 4.527 -0.006 0.000 0.299 119 F C 2.408 178.208 175.800 0.000 0.000 1.090 119 F CA 0.562 58.561 58.000 -0.002 0.000 1.307 119 F CB -0.923 38.077 39.000 -0.001 0.000 1.019 119 F HN -0.006 nan 8.300 nan 0.000 0.489 120 A N 0.138 123.054 122.820 0.160 0.000 1.933 120 A HA -0.087 4.212 4.320 -0.036 0.000 0.218 120 A C 2.465 180.091 177.584 0.070 0.000 1.175 120 A CA 1.813 53.904 52.037 0.091 0.000 0.628 120 A CB -1.289 17.741 19.000 0.050 0.000 0.814 120 A HN 0.300 nan 8.150 nan 0.000 0.444 121 A N -0.317 122.531 122.820 0.046 0.000 1.908 121 A HA -0.186 4.113 4.320 -0.036 0.000 0.218 121 A C 1.989 179.601 177.584 0.048 0.000 1.181 121 A CA 2.202 54.260 52.037 0.034 0.000 0.627 121 A CB -0.489 18.516 19.000 0.009 0.000 0.818 121 A HN 0.541 nan 8.150 nan 0.000 0.445 122 E N -0.239 120.001 120.200 0.065 0.000 2.106 122 E HA -0.089 4.239 4.350 -0.036 0.000 0.192 122 E C 1.795 178.440 176.600 0.075 0.000 0.984 122 E CA 1.266 57.711 56.400 0.074 0.000 0.806 122 E CB -0.361 29.401 29.700 0.103 0.000 0.750 122 E HN 0.236 nan 8.360 nan 0.000 0.458 123 V N 0.073 120.039 119.914 0.087 0.000 2.332 123 V HA -0.218 3.880 4.120 -0.036 0.000 0.248 123 V C 2.233 178.357 176.094 0.050 0.000 1.055 123 V CA 2.023 64.366 62.300 0.071 0.000 1.038 123 V CB -0.973 30.901 31.823 0.086 0.000 0.651 123 V HN 0.511 nan 8.190 nan 0.000 0.450 124 G N -0.813 108.018 108.800 0.051 0.000 2.403 124 G HA2 -0.268 3.670 3.960 -0.036 0.000 0.216 124 G HA3 -0.268 3.670 3.960 -0.036 0.000 0.216 124 G C 1.628 176.555 174.900 0.046 0.000 1.154 124 G CA 0.911 46.036 45.100 0.042 0.000 0.784 124 G HN 0.493 nan 8.290 nan 0.000 0.538 125 K N 0.106 120.534 120.400 0.048 0.000 2.057 125 K HA -0.020 4.278 4.320 -0.036 0.000 0.207 125 K C 2.383 179.016 176.600 0.054 0.000 1.049 125 K CA 0.929 57.245 56.287 0.049 0.000 0.931 125 K CB -0.199 32.326 32.500 0.042 0.000 0.714 125 K HN 0.221 nan 8.250 nan 0.000 0.440 126 I N 1.349 121.949 120.570 0.049 0.000 2.208 126 I HA -0.280 3.868 4.170 -0.036 0.000 0.245 126 I C 2.691 178.846 176.117 0.063 0.000 1.097 126 I CA 1.251 62.580 61.300 0.049 0.000 1.363 126 I CB -0.851 37.171 38.000 0.037 0.000 1.051 126 I HN 0.364 nan 8.210 nan 0.000 0.413 127 R N 1.340 121.869 120.500 0.049 0.000 2.066 127 R HA -0.179 4.139 4.340 -0.036 0.000 0.232 127 R C 1.629 178.039 176.300 0.183 0.000 1.131 127 R CA 1.838 57.971 56.100 0.056 0.000 0.955 127 R CB -0.394 29.863 30.300 -0.071 0.000 0.851 127 R HN 0.303 nan 8.270 nan 0.000 0.432 128 D N 0.183 120.665 120.400 0.136 0.000 2.218 128 D HA -0.094 4.524 4.640 -0.036 0.000 0.204 128 D C 1.576 177.962 176.300 0.145 0.000 0.976 128 D CA 1.577 55.678 54.000 0.168 0.000 0.853 128 D CB -0.032 40.832 40.800 0.107 0.000 0.939 128 D HN 0.364 nan 8.370 nan 0.000 0.481 129 S N -0.907 114.861 115.700 0.113 0.000 2.575 129 S HA 0.086 4.534 4.470 -0.036 0.000 0.215 129 S C 0.708 175.361 174.600 0.089 0.000 0.966 129 S CA -0.349 57.899 58.200 0.080 0.000 0.911 129 S CB -0.159 63.076 63.200 0.058 0.000 0.780 129 S HN 0.019 nan 8.310 nan 0.000 0.514 130 N N 0.908 119.696 118.700 0.148 0.000 2.553 130 N HA 0.329 5.047 4.740 -0.036 0.000 0.298 130 N C 1.008 176.628 175.510 0.183 0.000 1.596 130 N CA -0.420 52.724 53.050 0.156 0.000 0.910 130 N CB 0.456 39.045 38.487 0.170 0.000 1.336 130 N HN 0.054 nan 8.380 nan 0.000 0.497 131 R N -0.263 120.235 120.500 -0.002 0.000 2.127 131 R HA 0.028 4.346 4.340 -0.036 0.000 0.238 131 R C 0.373 176.494 176.300 -0.298 0.000 1.134 131 R CA 0.889 56.739 56.100 -0.416 0.000 0.975 131 R CB -0.206 29.878 30.300 -0.360 0.000 0.865 131 R HN 0.129 nan 8.270 nan 0.000 0.447 132 S N 0.815 116.456 115.700 -0.098 0.000 2.677 132 S HA 0.067 4.515 4.470 -0.036 0.000 0.246 132 S C 0.286 174.897 174.600 0.018 0.000 1.005 132 S CA -0.236 57.931 58.200 -0.055 0.000 1.062 132 S CB 0.222 63.401 63.200 -0.035 0.000 0.778 132 S HN 0.127 nan 8.310 nan 0.000 0.461 133 S N 0.999 116.749 115.700 0.082 0.000 2.585 133 S HA 0.314 4.762 4.470 -0.036 0.000 0.277 133 S C 0.840 175.505 174.600 0.108 0.000 1.241 133 S CA -0.678 57.620 58.200 0.163 0.000 1.041 133 S CB 0.716 64.078 63.200 0.269 0.000 0.987 133 S HN 0.334 nan 8.310 nan 0.000 0.512 134 K N 2.554 122.976 120.400 0.036 0.000 2.525 134 K HA 0.087 4.385 4.320 -0.036 0.000 0.192 134 K C -0.485 175.760 176.600 -0.591 0.000 1.029 134 K CA 0.708 56.842 56.287 -0.255 0.000 1.029 134 K CB -0.058 32.218 32.500 -0.373 0.000 0.814 134 K HN 0.599 nan 8.250 nan 0.000 0.503 135 F N -1.122 118.854 119.950 0.044 0.000 2.850 135 F HA 0.175 4.680 4.527 -0.037 0.000 0.329 135 F C 0.931 176.746 175.800 0.025 0.000 1.182 135 F CA -0.844 57.141 58.000 -0.025 0.000 1.270 135 F CB -0.027 38.891 39.000 -0.138 0.000 0.979 135 F HN -0.077 nan 8.300 nan 0.000 0.506 136 F N 1.399 121.375 119.950 0.044 0.000 2.171 136 F HA -0.187 4.318 4.527 -0.037 0.000 0.300 136 F C 1.804 177.626 175.800 0.036 0.000 1.090 136 F CA 1.918 59.941 58.000 0.038 0.000 1.293 136 F CB -0.446 38.572 39.000 0.029 0.000 1.013 136 F HN 0.052 nan 8.300 nan 0.000 0.486 137 N N -0.155 118.597 118.700 0.087 0.000 2.223 137 N HA -0.199 4.519 4.740 -0.036 0.000 0.185 137 N C 1.488 177.004 175.510 0.009 0.000 1.016 137 N CA 1.119 54.215 53.050 0.078 0.000 0.863 137 N CB -0.230 38.374 38.487 0.195 0.000 0.983 137 N HN 0.370 nan 8.380 nan 0.000 0.429 138 N N 0.703 119.367 118.700 -0.059 0.000 2.142 138 N HA -0.098 4.620 4.740 -0.036 0.000 0.186 138 N C 1.374 176.872 175.510 -0.020 0.000 1.023 138 N CA 0.823 53.770 53.050 -0.172 0.000 0.852 138 N CB -0.112 38.018 38.487 -0.595 0.000 0.998 138 N HN 0.134 nan 8.380 nan 0.000 0.424 139 L N 1.512 122.652 121.223 -0.138 0.000 2.083 139 L HA -0.036 4.282 4.340 -0.036 0.000 0.209 139 L C 2.387 179.080 176.870 -0.295 0.000 1.083 139 L CA 1.311 56.048 54.840 -0.173 0.000 0.752 139 L CB -1.266 40.669 42.059 -0.206 0.000 0.899 139 L HN 0.045 nan 8.230 nan 0.000 0.433 140 S N -0.384 114.985 115.700 -0.551 0.000 2.368 140 S HA -0.120 4.328 4.470 -0.036 0.000 0.224 140 S C 2.158 176.459 174.600 -0.498 0.000 1.029 140 S CA 0.979 58.710 58.200 -0.783 0.000 0.988 140 S CB -0.299 62.079 63.200 -1.370 0.000 0.838 140 S HN 0.505 nan 8.310 nan 0.000 0.462 141 A N 1.524 124.270 122.820 -0.123 0.000 1.948 141 A HA -0.126 4.173 4.320 -0.036 0.000 0.220 141 A C 2.028 179.698 177.584 0.142 0.000 1.177 141 A CA 1.446 53.608 52.037 0.208 0.000 0.636 141 A CB -0.710 18.530 19.000 0.400 0.000 0.815 141 A HN 0.527 nan 8.150 nan 0.000 0.449 142 I N -0.051 120.537 120.570 0.030 0.000 2.339 142 I HA -0.152 3.996 4.170 -0.036 0.000 0.245 142 I C 2.801 178.967 176.117 0.082 0.000 1.096 142 I CA 1.333 62.640 61.300 0.011 0.000 1.408 142 I CB -0.460 37.535 38.000 -0.008 0.000 1.092 142 I HN 0.469 nan 8.210 nan 0.000 0.423 143 S N 0.571 116.268 115.700 -0.006 0.000 2.423 143 S HA -0.102 4.346 4.470 -0.036 0.000 0.231 143 S C 1.572 176.195 174.600 0.039 0.000 1.014 143 S CA 0.873 59.076 58.200 0.004 0.000 0.965 143 S CB -0.295 62.867 63.200 -0.063 0.000 0.785 143 S HN 0.364 nan 8.310 nan 0.000 0.495 144 E N 1.621 121.838 120.200 0.028 0.000 2.489 144 E HA 0.142 4.470 4.350 -0.036 0.000 0.193 144 E C 1.110 177.828 176.600 0.197 0.000 1.057 144 E CA 0.632 57.099 56.400 0.111 0.000 0.866 144 E CB 0.252 30.040 29.700 0.145 0.000 0.916 144 E HN 0.783 nan 8.360 nan 0.000 0.500 145 S N -1.043 114.807 115.700 0.248 0.000 3.009 145 S HA 0.228 4.676 4.470 -0.036 0.000 0.254 145 S C 1.256 176.126 174.600 0.450 0.000 1.004 145 S CA -0.477 57.930 58.200 0.345 0.000 1.119 145 S CB -0.397 63.060 63.200 0.428 0.000 1.075 145 S HN 0.151 nan 8.310 nan 0.000 0.618 146 I N 2.061 122.813 120.570 0.303 0.000 2.676 146 I HA 0.092 4.240 4.170 -0.036 0.000 0.259 146 I C 2.070 178.201 176.117 0.023 0.000 1.194 146 I CA 1.058 62.475 61.300 0.194 0.000 1.473 146 I CB -0.395 37.680 38.000 0.126 0.000 1.096 146 I HN 0.516 nan 8.210 nan 0.000 0.443 147 G N 1.015 109.890 108.800 0.125 0.000 2.586 147 G HA2 -0.304 3.634 3.960 -0.036 0.000 0.215 147 G HA3 -0.304 3.634 3.960 -0.036 0.000 0.215 147 G C 1.355 176.420 174.900 0.275 0.000 1.128 147 G CA 0.571 45.761 45.100 0.150 0.000 0.774 147 G HN 0.653 nan 8.290 nan 0.000 0.543 148 F N 0.388 120.517 119.950 0.299 0.000 2.202 148 F HA -0.022 4.489 4.527 -0.026 0.000 0.301 148 F C 2.030 178.129 175.800 0.500 0.000 1.082 148 F CA 0.688 58.919 58.000 0.385 0.000 1.313 148 F CB -0.437 38.724 39.000 0.269 0.000 1.024 148 F HN 0.068 nan 8.300 nan 0.000 0.495 149 L N 0.323 121.247 121.223 -0.499 0.000 2.187 149 L HA -0.182 4.136 4.340 -0.036 0.000 0.213 149 L C 2.243 179.030 176.870 -0.138 0.000 1.100 149 L CA 1.220 55.864 54.840 -0.326 0.000 0.765 149 L CB -0.780 41.031 42.059 -0.413 0.000 0.904 149 L HN 0.216 nan 8.230 nan 0.000 0.437 150 S N -0.519 115.168 115.700 -0.022 0.000 2.607 150 S HA -0.082 4.366 4.470 -0.036 0.000 0.224 150 S C 1.537 175.982 174.600 -0.258 0.000 0.969 150 S CA 0.092 58.211 58.200 -0.135 0.000 0.927 150 S CB -0.246 62.921 63.200 -0.055 0.000 0.772 150 S HN 0.618 nan 8.310 nan 0.000 0.533 151 W N 1.866 123.069 121.300 -0.163 0.000 2.359 151 W HA -0.164 4.480 4.660 -0.027 0.000 0.275 151 W C 1.251 177.712 176.519 -0.098 0.000 1.217 151 W CA 1.249 58.499 57.345 -0.158 0.000 1.196 151 W CB -1.176 28.340 29.460 0.093 0.000 1.129 151 W HN 0.256 nan 8.180 nan 0.000 0.566 152 V N 1.545 120.991 119.914 -0.781 0.000 2.867 152 V HA -0.189 3.909 4.120 -0.036 0.000 0.260 152 V C 1.819 177.764 176.094 -0.249 0.000 1.099 152 V CA 1.956 63.786 62.300 -0.783 0.000 1.122 152 V CB -1.408 29.858 31.823 -0.927 0.000 0.708 152 V HN 0.214 nan 8.190 nan 0.000 0.490 153 V N -2.980 116.840 119.914 -0.157 0.000 3.276 153 V HA 0.503 4.601 4.120 -0.036 0.000 0.319 153 V C 0.487 176.570 176.094 -0.018 0.000 1.427 153 V CA -0.293 61.980 62.300 -0.046 0.000 1.102 153 V CB 0.103 31.890 31.823 -0.060 0.000 1.020 153 V HN 0.166 nan 8.190 nan 0.000 0.456 154 V N 3.354 123.264 119.914 -0.007 0.000 2.427 154 V HA 0.607 4.705 4.120 -0.036 0.000 0.286 154 V C -0.108 176.045 176.094 0.100 0.000 1.034 154 V CA -0.238 62.076 62.300 0.023 0.000 0.893 154 V CB 1.357 33.169 31.823 -0.018 0.000 0.982 154 V HN 0.828 nan 8.190 nan 0.000 0.452 155 E N 5.948 126.200 120.200 0.086 0.000 2.343 155 E HA 0.496 4.824 4.350 -0.036 0.000 0.278 155 E C -2.665 173.980 176.600 0.075 0.000 0.910 155 E CA -1.721 54.736 56.400 0.095 0.000 0.757 155 E CB 2.336 32.093 29.700 0.094 0.000 1.218 155 E HN 0.449 nan 8.360 nan 0.000 0.435 156 P HA 0.078 nan 4.420 nan 0.000 0.259 156 P C -0.065 177.283 177.300 0.080 0.000 1.530 156 P CA 0.032 63.177 63.100 0.075 0.000 1.022 156 P CB -0.041 31.692 31.700 0.055 0.000 1.514 157 T N -2.667 111.945 114.554 0.096 0.000 3.416 157 T HA 0.270 4.598 4.350 -0.036 0.000 0.245 157 T C -1.615 173.173 174.700 0.148 0.000 1.081 157 T CA -1.444 60.717 62.100 0.101 0.000 1.190 157 T CB 0.677 69.602 68.868 0.095 0.000 1.068 157 T HN -0.038 nan 8.240 nan 0.000 0.580 158 P HA -0.019 nan 4.420 nan 0.000 0.217 158 P C 1.904 179.293 177.300 0.148 0.000 1.150 158 P CA 1.049 64.288 63.100 0.233 0.000 0.832 158 P CB -0.312 31.593 31.700 0.340 0.000 0.787 159 G N 1.165 109.990 108.800 0.041 0.000 2.433 159 G HA2 -0.167 3.772 3.960 -0.036 0.000 0.216 159 G HA3 -0.167 3.772 3.960 -0.036 0.000 0.216 159 G C -0.678 174.234 174.900 0.021 0.000 1.186 159 G CA 0.938 46.022 45.100 -0.027 0.000 0.779 159 G HN 0.267 nan 8.290 nan 0.000 0.543 160 P HA -0.104 nan 4.420 nan 0.000 0.218 160 P C 1.594 178.946 177.300 0.088 0.000 1.149 160 P CA 1.063 64.193 63.100 0.050 0.000 0.817 160 P CB -0.126 31.607 31.700 0.055 0.000 0.785 161 H N -0.155 118.957 119.070 0.071 0.000 2.321 161 H HA -0.093 4.441 4.556 -0.037 0.000 0.300 161 H C 1.660 177.061 175.328 0.123 0.000 1.087 161 H CA 1.585 57.702 56.048 0.115 0.000 1.319 161 H CB -0.468 29.398 29.762 0.174 0.000 1.379 161 H HN -0.117 nan 8.280 nan 0.000 0.501 162 V N 1.416 121.454 119.914 0.206 0.000 2.343 162 V HA -0.255 3.843 4.120 -0.036 0.000 0.247 162 V C 3.091 179.177 176.094 -0.014 0.000 1.051 162 V CA 1.546 63.913 62.300 0.111 0.000 1.036 162 V CB -1.223 30.607 31.823 0.011 0.000 0.654 162 V HN 0.581 nan 8.190 nan 0.000 0.451 163 A N 0.200 122.999 122.820 -0.034 0.000 1.940 163 A HA -0.286 4.012 4.320 -0.036 0.000 0.219 163 A C 2.199 179.759 177.584 -0.039 0.000 1.176 163 A CA 2.153 54.158 52.037 -0.052 0.000 0.631 163 A CB -0.514 18.461 19.000 -0.043 0.000 0.814 163 A HN 0.620 nan 8.150 nan 0.000 0.446 164 E N -0.481 119.693 120.200 -0.044 0.000 2.077 164 E HA -0.195 4.133 4.350 -0.036 0.000 0.193 164 E C 1.895 178.477 176.600 -0.030 0.000 0.989 164 E CA 1.819 58.190 56.400 -0.049 0.000 0.800 164 E CB -0.276 29.371 29.700 -0.088 0.000 0.746 164 E HN 0.447 nan 8.360 nan 0.000 0.452 165 M N 0.053 119.634 119.600 -0.033 0.000 2.254 165 M HA 0.008 4.467 4.480 -0.036 0.000 0.265 165 M C 2.353 178.699 176.300 0.076 0.000 1.066 165 M CA 1.345 56.679 55.300 0.056 0.000 1.123 165 M CB -0.926 31.760 32.600 0.144 0.000 1.388 165 M HN 0.167 nan 8.290 nan 0.000 0.425 166 R N 0.360 120.860 120.500 0.000 0.000 2.096 166 R HA -0.096 4.222 4.340 -0.036 0.000 0.235 166 R C 2.243 178.562 176.300 0.032 0.000 1.127 166 R CA 1.683 57.763 56.100 -0.034 0.000 0.968 166 R CB -0.520 29.706 30.300 -0.123 0.000 0.861 166 R HN 0.413 nan 8.270 nan 0.000 0.440 167 G N -0.558 108.258 108.800 0.027 0.000 2.440 167 G HA2 -0.250 3.688 3.960 -0.036 0.000 0.218 167 G HA3 -0.250 3.688 3.960 -0.036 0.000 0.218 167 G C 1.399 176.361 174.900 0.103 0.000 1.154 167 G CA 0.965 46.094 45.100 0.048 0.000 0.767 167 G HN 0.359 nan 8.290 nan 0.000 0.552 168 S N 0.995 116.766 115.700 0.118 0.000 2.368 168 S HA 0.047 4.495 4.470 -0.036 0.000 0.224 168 S C 2.797 177.600 174.600 0.338 0.000 1.029 168 S CA 1.094 59.410 58.200 0.193 0.000 0.988 168 S CB -0.357 62.953 63.200 0.185 0.000 0.838 168 S HN 0.590 nan 8.310 nan 0.000 0.462 169 A N 1.764 124.774 122.820 0.317 0.000 1.877 169 A HA -0.165 4.133 4.320 -0.036 0.000 0.216 169 A C 1.973 179.776 177.584 0.366 0.000 1.186 169 A CA 1.548 53.830 52.037 0.407 0.000 0.620 169 A CB -0.615 18.621 19.000 0.393 0.000 0.822 169 A HN 0.542 nan 8.150 nan 0.000 0.443 170 E N -1.501 118.839 120.200 0.234 0.000 2.204 170 E HA -0.174 4.155 4.350 -0.036 0.000 0.195 170 E C 1.647 178.341 176.600 0.156 0.000 0.990 170 E CA 1.029 57.533 56.400 0.173 0.000 0.821 170 E CB -0.264 29.497 29.700 0.103 0.000 0.750 170 E HN 0.685 nan 8.360 nan 0.000 0.477 171 F N 0.254 120.186 119.950 -0.030 0.000 2.126 171 F HA -0.262 4.243 4.527 -0.036 0.000 0.299 171 F C 1.512 177.133 175.800 -0.299 0.000 1.096 171 F CA 1.568 59.442 58.000 -0.210 0.000 1.255 171 F CB -0.151 38.634 39.000 -0.358 0.000 0.997 171 F HN 0.024 nan 8.300 nan 0.000 0.479 172 Y N -0.468 119.941 120.300 0.182 0.000 2.314 172 Y HA -0.080 4.449 4.550 -0.035 0.000 0.294 172 Y C 2.802 178.768 175.900 0.111 0.000 1.119 172 Y CA 1.359 59.514 58.100 0.093 0.000 1.179 172 Y CB -1.173 37.384 38.460 0.161 0.000 1.025 172 Y HN 0.091 nan 8.280 nan 0.000 0.541 173 T N -2.360 112.378 114.554 0.308 0.000 2.915 173 T HA -0.154 4.174 4.350 -0.036 0.000 0.269 173 T C 1.402 176.206 174.700 0.173 0.000 1.071 173 T CA 1.534 63.811 62.100 0.295 0.000 1.132 173 T CB -0.690 68.368 68.868 0.318 0.000 0.878 173 T HN 0.396 nan 8.240 nan 0.000 0.479 174 N N 0.969 119.716 118.700 0.079 0.000 2.223 174 N HA -0.032 4.686 4.740 -0.036 0.000 0.185 174 N C 2.262 177.768 175.510 -0.008 0.000 1.016 174 N CA 0.776 53.838 53.050 0.020 0.000 0.863 174 N CB -0.108 38.356 38.487 -0.037 0.000 0.983 174 N HN 0.447 nan 8.380 nan 0.000 0.429 175 R N 0.641 121.118 120.500 -0.039 0.000 2.075 175 R HA -0.016 4.303 4.340 -0.036 0.000 0.232 175 R C 2.040 178.361 176.300 0.035 0.000 1.126 175 R CA 0.860 56.933 56.100 -0.043 0.000 0.963 175 R CB -0.205 30.064 30.300 -0.052 0.000 0.858 175 R HN 0.215 nan 8.270 nan 0.000 0.435 176 I N 1.245 121.900 120.570 0.142 0.000 2.163 176 I HA -0.272 3.877 4.170 -0.036 0.000 0.243 176 I C 2.361 178.628 176.117 0.251 0.000 1.085 176 I CA 1.577 63.036 61.300 0.264 0.000 1.347 176 I CB -0.853 37.337 38.000 0.316 0.000 1.044 176 I HN 0.222 nan 8.210 nan 0.000 0.408 177 L N 0.384 121.714 121.223 0.180 0.000 2.083 177 L HA -0.221 4.097 4.340 -0.036 0.000 0.209 177 L C 2.638 179.549 176.870 0.069 0.000 1.083 177 L CA 1.340 56.266 54.840 0.144 0.000 0.752 177 L CB -0.621 41.505 42.059 0.112 0.000 0.899 177 L HN 0.262 nan 8.230 nan 0.000 0.433 178 K N 0.475 120.884 120.400 0.015 0.000 2.057 178 K HA -0.243 4.056 4.320 -0.036 0.000 0.207 178 K C 2.070 178.609 176.600 -0.103 0.000 1.049 178 K CA 1.604 57.869 56.287 -0.038 0.000 0.931 178 K CB 0.062 32.528 32.500 -0.058 0.000 0.714 178 K HN 0.252 nan 8.250 nan 0.000 0.440 179 E N -0.929 119.160 120.200 -0.186 0.000 2.107 179 E HA -0.124 4.204 4.350 -0.036 0.000 0.191 179 E C 1.059 177.310 176.600 -0.581 0.000 0.982 179 E CA 1.067 57.186 56.400 -0.469 0.000 0.809 179 E CB 0.102 29.357 29.700 -0.741 0.000 0.756 179 E HN 0.347 nan 8.360 nan 0.000 0.459 180 F N 0.084 120.037 119.950 0.006 0.000 2.706 180 F HA 0.236 4.741 4.527 -0.037 0.000 0.308 180 F C 0.719 176.533 175.800 0.024 0.000 1.095 180 F CA -0.656 57.352 58.000 0.013 0.000 1.244 180 F CB 0.622 39.634 39.000 0.020 0.000 1.063 180 F HN -0.283 nan 8.300 nan 0.000 0.582 181 K N 1.206 121.699 120.400 0.155 0.000 2.491 181 K HA 0.076 4.374 4.320 -0.036 0.000 0.279 181 K C 1.180 177.832 176.600 0.088 0.000 1.026 181 K CA 0.826 57.180 56.287 0.113 0.000 1.070 181 K CB 0.172 32.714 32.500 0.071 0.000 0.887 181 K HN 0.460 nan 8.250 nan 0.000 0.481 182 G N 2.237 111.089 108.800 0.086 0.000 2.189 182 G HA2 -0.259 3.679 3.960 -0.036 0.000 0.267 182 G HA3 -0.259 3.679 3.960 -0.036 0.000 0.267 182 G C 0.566 175.511 174.900 0.076 0.000 0.975 182 G CA 0.507 45.648 45.100 0.067 0.000 0.644 182 G HN 0.448 nan 8.290 nan 0.000 0.537 183 V N -1.051 118.934 119.914 0.119 0.000 3.250 183 V HA 0.329 4.427 4.120 -0.036 0.000 0.240 183 V C 0.684 176.879 176.094 0.169 0.000 1.275 183 V CA 1.239 63.625 62.300 0.143 0.000 1.206 183 V CB 0.941 32.867 31.823 0.172 0.000 0.976 183 V HN 0.454 nan 8.190 nan 0.000 0.467 184 N N 0.087 118.901 118.700 0.190 0.000 2.594 184 N HA 0.208 4.926 4.740 -0.036 0.000 0.280 184 N C 0.375 175.915 175.510 0.052 0.000 1.156 184 N CA -0.168 52.923 53.050 0.068 0.000 0.831 184 N CB 1.500 39.928 38.487 -0.099 0.000 1.379 184 N HN -0.029 nan 8.380 nan 0.000 0.536 185 Q N 1.665 121.495 119.800 0.049 0.000 2.224 185 Q HA -0.061 4.257 4.340 -0.036 0.000 0.203 185 Q C 0.594 176.628 176.000 0.056 0.000 0.970 185 Q CA 1.693 57.532 55.803 0.060 0.000 0.865 185 Q CB 0.203 28.973 28.738 0.053 0.000 0.922 185 Q HN 0.642 nan 8.270 nan 0.000 0.445 186 D N -0.568 119.843 120.400 0.019 0.000 2.144 186 D HA -0.146 4.472 4.640 -0.036 0.000 0.200 186 D C 1.699 178.029 176.300 0.051 0.000 0.978 186 D CA 0.838 54.854 54.000 0.027 0.000 0.833 186 D CB 0.061 40.846 40.800 -0.025 0.000 0.961 186 D HN 0.312 nan 8.370 nan 0.000 0.470 187 Q N 0.341 120.112 119.800 -0.049 0.000 2.084 187 Q HA -0.075 4.243 4.340 -0.036 0.000 0.202 187 Q C 2.492 178.606 176.000 0.190 0.000 0.978 187 Q CA 0.615 56.398 55.803 -0.035 0.000 0.844 187 Q CB -0.362 28.178 28.738 -0.329 0.000 0.898 187 Q HN 0.225 nan 8.270 nan 0.000 0.426 188 V N 1.877 121.892 119.914 0.168 0.000 2.343 188 V HA -0.231 3.867 4.120 -0.036 0.000 0.247 188 V C 1.654 177.873 176.094 0.209 0.000 1.051 188 V CA 2.021 64.437 62.300 0.193 0.000 1.036 188 V CB -0.503 31.407 31.823 0.146 0.000 0.654 188 V HN 0.240 nan 8.190 nan 0.000 0.451 189 D N -1.549 118.966 120.400 0.193 0.000 2.183 189 D HA -0.175 4.443 4.640 -0.036 0.000 0.203 189 D C 1.675 178.142 176.300 0.277 0.000 0.969 189 D CA 0.959 55.072 54.000 0.190 0.000 0.842 189 D CB -0.251 40.636 40.800 0.146 0.000 0.957 189 D HN 0.654 nan 8.370 nan 0.000 0.484 190 W N 1.503 122.887 121.300 0.140 0.000 2.355 190 W HA -0.222 4.415 4.660 -0.038 0.000 0.309 190 W C 2.054 178.774 176.519 0.335 0.000 1.206 190 W CA 1.280 58.773 57.345 0.247 0.000 1.284 190 W CB -0.278 29.249 29.460 0.112 0.000 1.145 190 W HN -0.243 nan 8.180 nan 0.000 0.502 191 V N 0.059 120.297 119.914 0.539 0.000 2.287 191 V HA -0.351 3.748 4.120 -0.036 0.000 0.248 191 V C 2.469 178.639 176.094 0.127 0.000 1.053 191 V CA 2.232 64.742 62.300 0.350 0.000 1.027 191 V CB -1.506 30.525 31.823 0.347 0.000 0.646 191 V HN 0.342 nan 8.190 nan 0.000 0.447 192 S N 0.092 115.868 115.700 0.127 0.000 2.370 192 S HA -0.255 4.193 4.470 -0.036 0.000 0.226 192 S C 1.809 176.396 174.600 -0.021 0.000 1.033 192 S CA 2.348 60.576 58.200 0.048 0.000 1.011 192 S CB -0.576 62.670 63.200 0.077 0.000 0.852 192 S HN 0.750 nan 8.310 nan 0.000 0.457 193 N N -0.982 117.724 118.700 0.009 0.000 2.120 193 N HA -0.111 4.607 4.740 -0.036 0.000 0.188 193 N C 1.636 176.961 175.510 -0.310 0.000 1.024 193 N CA 1.615 54.636 53.050 -0.049 0.000 0.852 193 N CB -0.303 38.231 38.487 0.080 0.000 1.003 193 N HN 0.483 nan 8.380 nan 0.000 0.424 194 Y N 1.267 121.165 120.300 -0.671 0.000 2.184 194 Y HA -0.080 4.447 4.550 -0.038 0.000 0.290 194 Y C 2.089 177.722 175.900 -0.444 0.000 1.129 194 Y CA 0.860 58.442 58.100 -0.863 0.000 1.144 194 Y CB -0.458 37.298 38.460 -1.174 0.000 0.995 194 Y HN -0.177 nan 8.280 nan 0.000 0.513 195 V N 0.823 120.535 119.914 -0.337 0.000 2.343 195 V HA -0.358 3.740 4.120 -0.036 0.000 0.247 195 V C 1.845 177.700 176.094 -0.398 0.000 1.051 195 V CA 2.414 64.520 62.300 -0.325 0.000 1.036 195 V CB -0.805 30.937 31.823 -0.134 0.000 0.654 195 V HN 0.475 nan 8.190 nan 0.000 0.451 196 N N -0.661 117.800 118.700 -0.398 0.000 2.188 196 N HA -0.173 4.545 4.740 -0.036 0.000 0.184 196 N C 1.799 176.793 175.510 -0.861 0.000 1.018 196 N CA 1.263 53.985 53.050 -0.547 0.000 0.858 196 N CB -0.230 37.966 38.487 -0.485 0.000 0.989 196 N HN 0.493 nan 8.380 nan 0.000 0.426 197 F N 1.674 121.019 119.950 -1.008 0.000 2.095 197 F HA -0.168 4.336 4.527 -0.039 0.000 0.298 197 F C 1.793 177.187 175.800 -0.676 0.000 1.104 197 F CA 1.178 58.686 58.000 -0.819 0.000 1.232 197 F CB -0.253 38.346 39.000 -0.668 0.000 0.987 197 F HN -0.054 nan 8.300 nan 0.000 0.475 198 L N 0.722 121.428 121.223 -0.862 0.000 2.093 198 L HA -0.162 4.156 4.340 -0.036 0.000 0.208 198 L C 2.320 178.828 176.870 -0.603 0.000 1.085 198 L CA 1.634 55.967 54.840 -0.845 0.000 0.755 198 L CB -1.353 40.276 42.059 -0.717 0.000 0.904 198 L HN 0.155 nan 8.230 nan 0.000 0.435 199 K N -0.502 119.610 120.400 -0.479 0.000 2.026 199 K HA -0.181 4.118 4.320 -0.036 0.000 0.208 199 K C 1.681 178.089 176.600 -0.321 0.000 1.048 199 K CA 1.557 57.645 56.287 -0.332 0.000 0.929 199 K CB -0.174 32.172 32.500 -0.257 0.000 0.713 199 K HN 0.233 nan 8.250 nan 0.000 0.439 200 D N 0.755 120.928 120.400 -0.378 0.000 2.219 200 D HA -0.108 4.510 4.640 -0.036 0.000 0.205 200 D C 1.732 177.855 176.300 -0.295 0.000 0.970 200 D CA 0.522 54.368 54.000 -0.257 0.000 0.851 200 D CB -0.045 40.668 40.800 -0.145 0.000 0.943 200 D HN 0.014 nan 8.370 nan 0.000 0.488 201 L N 1.112 122.007 121.223 -0.546 0.000 2.056 201 L HA -0.083 4.235 4.340 -0.036 0.000 0.207 201 L C 2.000 178.695 176.870 -0.292 0.000 1.078 201 L CA 1.756 56.295 54.840 -0.502 0.000 0.749 201 L CB -0.473 41.071 42.059 -0.858 0.000 0.901 201 L HN -0.054 nan 8.230 nan 0.000 0.433 202 E N -0.460 119.554 120.200 -0.310 0.000 2.110 202 E HA -0.266 4.062 4.350 -0.036 0.000 0.193 202 E C 2.094 178.601 176.600 -0.156 0.000 0.988 202 E CA 1.340 57.602 56.400 -0.230 0.000 0.804 202 E CB -0.001 29.580 29.700 -0.198 0.000 0.745 202 E HN 0.536 nan 8.360 nan 0.000 0.458 203 K N -0.442 119.886 120.400 -0.121 0.000 2.097 203 K HA -0.177 4.121 4.320 -0.036 0.000 0.205 203 K C 2.128 178.723 176.600 -0.009 0.000 1.050 203 K CA 1.275 57.521 56.287 -0.069 0.000 0.938 203 K CB -0.322 32.148 32.500 -0.051 0.000 0.718 203 K HN 0.222 nan 8.250 nan 0.000 0.442 204 Y N 1.867 122.129 120.300 -0.064 0.000 2.128 204 Y HA -0.225 4.302 4.550 -0.038 0.000 0.284 204 Y C 1.805 177.759 175.900 0.090 0.000 1.154 204 Y CA 1.364 59.517 58.100 0.089 0.000 1.149 204 Y CB -0.287 38.208 38.460 0.057 0.000 0.976 204 Y HN -0.073 nan 8.280 nan 0.000 0.505 205 I N 0.477 120.927 120.570 -0.199 0.000 2.163 205 I HA -0.362 3.787 4.170 -0.036 0.000 0.243 205 I C 2.364 178.352 176.117 -0.214 0.000 1.085 205 I CA 1.891 63.004 61.300 -0.310 0.000 1.347 205 I CB -0.448 37.272 38.000 -0.467 0.000 1.044 205 I HN 0.175 nan 8.210 nan 0.000 0.408 206 K N 0.005 120.299 120.400 -0.177 0.000 2.211 206 K HA -0.262 4.036 4.320 -0.036 0.000 0.204 206 K C 2.105 178.582 176.600 -0.205 0.000 1.047 206 K CA 1.403 57.599 56.287 -0.151 0.000 0.935 206 K CB -0.118 32.310 32.500 -0.120 0.000 0.728 206 K HN 0.426 nan 8.250 nan 0.000 0.452 207 Q N -0.790 118.833 119.800 -0.295 0.000 2.226 207 Q HA -0.039 4.279 4.340 -0.036 0.000 0.199 207 Q C 1.065 176.674 176.000 -0.651 0.000 0.945 207 Q CA 0.841 56.352 55.803 -0.485 0.000 0.861 207 Q CB 0.276 28.618 28.738 -0.660 0.000 0.953 207 Q HN 0.349 nan 8.270 nan 0.000 0.490 208 Y N -1.442 118.578 120.300 -0.466 0.000 2.458 208 Y HA 0.195 4.723 4.550 -0.037 0.000 0.254 208 Y C 0.295 175.615 175.900 -0.967 0.000 1.120 208 Y CA 0.146 57.827 58.100 -0.698 0.000 1.282 208 Y CB 1.004 38.913 38.460 -0.918 0.000 1.109 208 Y HN 0.152 nan 8.280 nan 0.000 0.526 209 H N -1.179 117.821 119.070 -0.116 0.000 2.947 209 H HA 0.185 4.720 4.556 -0.034 0.000 0.222 209 H C 0.841 176.156 175.328 -0.022 0.000 1.414 209 H CA -0.040 56.005 56.048 -0.006 0.000 1.224 209 H CB 0.134 29.962 29.762 0.110 0.000 2.100 209 H HN 0.157 nan 8.280 nan 0.000 0.524 210 T N 0.425 114.968 114.554 -0.018 0.000 2.665 210 T HA -0.151 4.177 4.350 -0.036 0.000 0.268 210 T C 1.943 176.661 174.700 0.029 0.000 1.035 210 T CA 2.374 64.459 62.100 -0.026 0.000 1.151 210 T CB -0.079 68.749 68.868 -0.066 0.000 0.862 210 T HN 0.550 nan 8.240 nan 0.000 0.438 211 T N -1.352 113.237 114.554 0.058 0.000 3.176 211 T HA 0.579 4.907 4.350 -0.036 0.000 0.263 211 T C 0.523 175.299 174.700 0.127 0.000 1.021 211 T CA 0.050 62.196 62.100 0.078 0.000 0.905 211 T CB 0.307 69.209 68.868 0.056 0.000 1.057 211 T HN 0.653 nan 8.240 nan 0.000 0.558 212 G N 1.052 109.963 108.800 0.185 0.000 2.321 212 G HA2 0.321 4.259 3.960 -0.036 0.000 0.339 212 G HA3 0.321 4.259 3.960 -0.036 0.000 0.339 212 G C -1.207 173.890 174.900 0.328 0.000 1.518 212 G CA -0.976 44.273 45.100 0.248 0.000 0.994 212 G HN 0.486 nan 8.290 nan 0.000 0.668 213 L N 0.942 122.359 121.223 0.324 0.000 2.653 213 L HA 0.396 4.714 4.340 -0.036 0.000 0.288 213 L C 1.050 178.034 176.870 0.189 0.000 1.243 213 L CA 0.745 55.703 54.840 0.196 0.000 0.906 213 L CB 0.182 42.164 42.059 -0.128 0.000 1.154 213 L HN 0.616 nan 8.230 nan 0.000 0.498 214 T N 5.779 120.533 114.554 0.332 0.000 2.727 214 T HA 0.204 4.532 4.350 -0.036 0.000 0.295 214 T C -0.346 174.275 174.700 -0.132 0.000 0.915 214 T CA 0.083 62.261 62.100 0.131 0.000 1.066 214 T CB -0.247 68.678 68.868 0.096 0.000 0.891 214 T HN 0.516 nan 8.240 nan 0.000 0.516 215 W N 2.218 123.574 121.300 0.094 0.000 2.367 215 W HA 0.505 5.139 4.660 -0.042 0.000 0.369 215 W C 0.709 177.256 176.519 0.046 0.000 1.276 215 W CA -0.839 56.539 57.345 0.055 0.000 1.415 215 W CB 0.638 30.118 29.460 0.032 0.000 1.306 215 W HN 0.345 nan 8.180 nan 0.000 0.669 216 N N 1.347 120.218 118.700 0.285 0.000 2.524 216 N HA 0.320 5.038 4.740 -0.036 0.000 0.261 216 N C -2.122 173.475 175.510 0.146 0.000 0.998 216 N CA -2.351 50.796 53.050 0.162 0.000 0.915 216 N CB 1.875 40.433 38.487 0.118 0.000 1.187 216 N HN -0.087 nan 8.380 nan 0.000 0.507 217 P HA 0.020 nan 4.420 nan 0.000 0.230 217 P C 0.022 177.356 177.300 0.056 0.000 1.158 217 P CA 1.107 64.253 63.100 0.076 0.000 0.769 217 P CB 0.349 32.085 31.700 0.060 0.000 0.807 218 K N -0.993 119.442 120.400 0.058 0.000 2.399 218 K HA 0.264 4.562 4.320 -0.036 0.000 0.204 218 K C 1.285 177.915 176.600 0.049 0.000 1.023 218 K CA -0.249 56.065 56.287 0.044 0.000 1.127 218 K CB 0.549 33.072 32.500 0.037 0.000 0.856 218 K HN 0.071 nan 8.250 nan 0.000 0.514 219 G N 0.204 109.044 108.800 0.068 0.000 2.509 219 G HA2 0.412 4.350 3.960 -0.036 0.000 0.269 219 G HA3 0.412 4.350 3.960 -0.036 0.000 0.269 219 G C 0.214 175.151 174.900 0.062 0.000 1.416 219 G CA -0.432 44.711 45.100 0.072 0.000 1.052 219 G HN 0.197 nan 8.290 nan 0.000 0.542 220 G N -1.243 107.597 108.800 0.066 0.000 2.531 220 G HA2 0.443 4.381 3.960 -0.036 0.000 0.281 220 G HA3 0.443 4.381 3.960 -0.036 0.000 0.281 220 G C -0.686 174.249 174.900 0.057 0.000 1.382 220 G CA 0.100 45.231 45.100 0.052 0.000 1.045 220 G HN 0.807 nan 8.290 nan 0.000 0.533 221 D N -1.512 118.912 120.400 0.040 0.000 2.264 221 D HA 0.477 5.096 4.640 -0.036 0.000 0.250 221 D C 1.001 177.331 176.300 0.049 0.000 1.113 221 D CA 0.096 54.113 54.000 0.027 0.000 0.871 221 D CB 1.781 42.585 40.800 0.007 0.000 1.167 221 D HN 0.360 nan 8.370 nan 0.000 0.447 222 A N 2.930 125.778 122.820 0.047 0.000 1.969 222 A HA -0.121 4.178 4.320 -0.036 0.000 0.218 222 A C 1.740 179.355 177.584 0.052 0.000 1.169 222 A CA 0.837 52.935 52.037 0.103 0.000 0.635 222 A CB -0.552 18.486 19.000 0.064 0.000 0.810 222 A HN 0.495 nan 8.150 nan 0.000 0.445 223 K N 0.931 121.334 120.400 0.004 0.000 3.256 223 K HA 0.156 4.454 4.320 -0.036 0.000 0.285 223 K C 0.152 176.757 176.600 0.008 0.000 1.086 223 K CA 0.479 56.764 56.287 -0.004 0.000 1.125 223 K CB -0.968 31.518 32.500 -0.023 0.000 1.292 223 K HN 0.391 nan 8.250 nan 0.000 0.312 224 S N -1.263 114.451 115.700 0.024 0.000 2.903 224 S HA 0.913 5.361 4.470 -0.036 0.000 0.314 224 S C -1.049 173.567 174.600 0.027 0.000 1.177 224 S CA -0.194 58.020 58.200 0.023 0.000 0.859 224 S CB 1.038 64.254 63.200 0.027 0.000 1.265 224 S HN 0.345 nan 8.310 nan 0.000 0.584 225 A N -0.183 122.651 122.820 0.023 0.000 4.246 225 A HA 0.698 4.996 4.320 -0.036 0.000 0.085 225 A C -0.764 176.829 177.584 0.017 0.000 1.338 225 A CA 0.383 52.432 52.037 0.021 0.000 2.088 225 A CB -0.288 18.721 19.000 0.016 0.000 2.420 225 A HN 1.676 nan 8.150 nan 0.000 1.073 226 T N 0.000 114.562 114.554 0.013 0.000 3.816 226 T HA 0.000 4.328 4.350 -0.036 0.000 0.228 226 T CA 0.000 62.107 62.100 0.011 0.000 1.349 226 T CB 0.000 68.875 68.868 0.012 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658