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 2vyi_1_A DATA FIRST_RESID 80 DATA SEQUENCE GPLXXXEDSA EAERLKTEGN EQMKVENFEA AVHFYGKAIE LNPANAVYFC DATA SEQUENCE NRAAAYSKLG NYAGAVQDCE RAICIDPAYS KAYGRMGLAL SSLNKHVEAV DATA SEQUENCE AYYKKALELD PDNETYKSNL KIAELKLREA P 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 80 G C 0.000 174.903 174.900 0.004 0.000 0.946 80 G CA 0.000 45.104 45.100 0.006 0.000 0.502 81 P HA 0.164 nan 4.420 nan 0.000 0.219 81 P C 0.628 177.930 177.300 0.003 0.000 1.146 81 P CA 0.778 63.879 63.100 0.002 0.000 0.808 81 P CB 0.042 31.745 31.700 0.004 0.000 0.779 87 D N 0.513 120.927 120.400 0.024 0.000 2.117 87 D HA -0.072 4.595 4.640 0.045 0.000 0.197 87 D C 1.454 177.779 176.300 0.042 0.000 0.987 87 D CA 1.530 55.547 54.000 0.029 0.000 0.829 87 D CB 0.036 40.855 40.800 0.031 0.000 0.961 87 D HN 0.211 nan 8.370 nan 0.000 0.460 88 S N 0.103 115.833 115.700 0.049 0.000 2.402 88 S HA -0.062 4.435 4.470 0.045 0.000 0.229 88 S C 2.012 176.651 174.600 0.066 0.000 1.021 88 S CA 0.892 59.135 58.200 0.071 0.000 0.974 88 S CB -0.049 63.187 63.200 0.060 0.000 0.800 88 S HN 0.351 nan 8.310 nan 0.000 0.484 89 A N 1.494 124.339 122.820 0.042 0.000 1.873 89 A HA -0.091 4.256 4.320 0.045 0.000 0.215 89 A C 2.028 179.625 177.584 0.022 0.000 1.186 89 A CA 1.753 53.809 52.037 0.032 0.000 0.616 89 A CB -0.668 18.344 19.000 0.021 0.000 0.823 89 A HN 0.419 nan 8.150 nan 0.000 0.442 90 E N 0.361 120.570 120.200 0.015 0.000 2.110 90 E HA -0.067 4.310 4.350 0.045 0.000 0.193 90 E C 1.959 178.550 176.600 -0.015 0.000 0.988 90 E CA 1.472 57.873 56.400 0.001 0.000 0.804 90 E CB -0.464 29.238 29.700 0.004 0.000 0.745 90 E HN 0.467 nan 8.360 nan 0.000 0.458 91 A N 0.894 123.710 122.820 -0.006 0.000 1.908 91 A HA -0.198 4.149 4.320 0.045 0.000 0.218 91 A C 2.105 179.627 177.584 -0.103 0.000 1.181 91 A CA 1.706 53.704 52.037 -0.064 0.000 0.627 91 A CB -0.566 18.458 19.000 0.040 0.000 0.818 91 A HN 0.199 nan 8.150 nan 0.000 0.445 92 E N -0.158 120.061 120.200 0.031 0.000 2.110 92 E HA -0.145 4.232 4.350 0.045 0.000 0.193 92 E C 2.238 178.833 176.600 -0.009 0.000 0.988 92 E CA 0.877 57.316 56.400 0.065 0.000 0.804 92 E CB -0.317 29.439 29.700 0.094 0.000 0.745 92 E HN 0.606 nan 8.360 nan 0.000 0.458 93 R N 0.150 120.632 120.500 -0.030 0.000 2.096 93 R HA -0.047 4.320 4.340 0.045 0.000 0.235 93 R C 2.606 178.836 176.300 -0.118 0.000 1.127 93 R CA 0.832 56.895 56.100 -0.061 0.000 0.968 93 R CB -0.290 29.981 30.300 -0.048 0.000 0.861 93 R HN 0.152 nan 8.270 nan 0.000 0.440 94 L N 0.873 122.031 121.223 -0.109 0.000 2.056 94 L HA -0.174 4.193 4.340 0.045 0.000 0.207 94 L C 2.670 179.439 176.870 -0.168 0.000 1.078 94 L CA 1.355 56.128 54.840 -0.112 0.000 0.749 94 L CB -0.461 41.579 42.059 -0.031 0.000 0.901 94 L HN 0.173 nan 8.230 nan 0.000 0.433 95 K N -0.055 120.251 120.400 -0.156 0.000 2.057 95 K HA -0.179 4.168 4.320 0.045 0.000 0.207 95 K C 1.967 178.578 176.600 0.019 0.000 1.049 95 K CA 1.957 58.232 56.287 -0.021 0.000 0.931 95 K CB -0.194 32.312 32.500 0.011 0.000 0.714 95 K HN 0.164 nan 8.250 nan 0.000 0.440 96 T N 1.076 115.608 114.554 -0.037 0.000 2.720 96 T HA -0.165 4.212 4.350 0.045 0.000 0.268 96 T C 1.638 176.244 174.700 -0.156 0.000 1.037 96 T CA 1.824 63.895 62.100 -0.049 0.000 1.144 96 T CB -0.277 68.557 68.868 -0.056 0.000 0.864 96 T HN 0.399 nan 8.240 nan 0.000 0.444 97 E N 1.003 121.012 120.200 -0.318 0.000 2.077 97 E HA -0.041 4.336 4.350 0.045 0.000 0.193 97 E C 2.334 178.621 176.600 -0.522 0.000 0.989 97 E CA 1.528 57.595 56.400 -0.555 0.000 0.800 97 E CB -0.964 28.090 29.700 -1.077 0.000 0.746 97 E HN 0.451 nan 8.360 nan 0.000 0.452 98 G N 0.550 109.063 108.800 -0.478 0.000 2.446 98 G HA2 -0.319 3.668 3.960 0.045 0.000 0.217 98 G HA3 -0.319 3.668 3.960 0.045 0.000 0.217 98 G C 1.568 176.286 174.900 -0.303 0.000 1.168 98 G CA 0.961 45.701 45.100 -0.600 0.000 0.771 98 G HN 0.248 nan 8.290 nan 0.000 0.551 99 N N 0.926 119.604 118.700 -0.037 0.000 2.104 99 N HA -0.076 4.691 4.740 0.045 0.000 0.190 99 N C 2.131 177.653 175.510 0.020 0.000 1.024 99 N CA 1.115 54.237 53.050 0.120 0.000 0.853 99 N CB -0.269 38.301 38.487 0.138 0.000 1.008 99 N HN 0.324 nan 8.380 nan 0.000 0.424 100 E N 0.958 121.118 120.200 -0.065 0.000 2.110 100 E HA -0.139 4.238 4.350 0.045 0.000 0.193 100 E C 1.812 178.365 176.600 -0.078 0.000 0.988 100 E CA 0.784 57.138 56.400 -0.077 0.000 0.804 100 E CB -0.144 29.479 29.700 -0.128 0.000 0.745 100 E HN 0.452 nan 8.360 nan 0.000 0.458 101 Q N -0.249 119.491 119.800 -0.098 0.000 2.119 101 Q HA -0.023 4.344 4.340 0.045 0.000 0.201 101 Q C 2.174 178.113 176.000 -0.102 0.000 0.972 101 Q CA 0.756 56.507 55.803 -0.087 0.000 0.847 101 Q CB -0.235 28.481 28.738 -0.036 0.000 0.903 101 Q HN 0.304 nan 8.270 nan 0.000 0.433 102 M N 0.774 120.369 119.600 -0.008 0.000 2.108 102 M HA -0.150 4.357 4.480 0.045 0.000 0.261 102 M C 1.917 178.235 176.300 0.030 0.000 1.066 102 M CA 1.476 56.830 55.300 0.089 0.000 1.107 102 M CB -0.801 31.946 32.600 0.245 0.000 1.356 102 M HN 0.139 nan 8.290 nan 0.000 0.406 103 K N 0.175 120.588 120.400 0.021 0.000 2.152 103 K HA -0.113 4.234 4.320 0.045 0.000 0.206 103 K C 1.553 178.133 176.600 -0.033 0.000 1.048 103 K CA 1.543 57.838 56.287 0.014 0.000 0.933 103 K CB -0.286 32.218 32.500 0.007 0.000 0.721 103 K HN 0.425 nan 8.250 nan 0.000 0.447 104 V N -1.729 118.130 119.914 -0.092 0.000 3.342 104 V HA 0.158 4.305 4.120 0.045 0.000 0.322 104 V C -0.284 175.675 176.094 -0.226 0.000 1.370 104 V CA -0.191 62.039 62.300 -0.116 0.000 1.170 104 V CB -0.747 31.017 31.823 -0.099 0.000 1.101 104 V HN 0.296 nan 8.190 nan 0.000 0.442 105 E N 0.309 120.285 120.200 -0.373 0.000 2.722 105 E HA -0.255 4.122 4.350 0.045 0.000 0.265 105 E C 0.229 176.136 176.600 -1.156 0.000 1.081 105 E CA 0.829 56.675 56.400 -0.923 0.000 0.781 105 E CB -1.481 27.991 29.700 -0.380 0.000 1.372 105 E HN 0.751 nan 8.360 nan 0.000 0.423 106 N N 0.386 118.665 118.700 -0.703 0.000 2.918 106 N HA 0.114 4.881 4.740 0.045 0.000 0.247 106 N C 0.169 175.463 175.510 -0.360 0.000 1.117 106 N CA -0.149 52.648 53.050 -0.422 0.000 1.005 106 N CB -0.016 38.353 38.487 -0.196 0.000 1.297 106 N HN 0.019 nan 8.380 nan 0.000 0.513 107 F N 1.109 121.077 119.950 0.031 0.000 2.293 107 F HA 0.012 4.558 4.527 0.032 0.000 0.300 107 F C 1.878 177.690 175.800 0.021 0.000 1.086 107 F CA 0.530 58.553 58.000 0.037 0.000 1.375 107 F CB -0.035 38.995 39.000 0.049 0.000 1.045 107 F HN 0.347 nan 8.300 nan 0.000 0.516 108 E N 0.652 120.932 120.200 0.134 0.000 2.072 108 E HA -0.107 4.270 4.350 0.045 0.000 0.191 108 E C 2.423 179.034 176.600 0.019 0.000 0.985 108 E CA 1.237 57.684 56.400 0.077 0.000 0.801 108 E CB -0.628 29.097 29.700 0.042 0.000 0.750 108 E HN 0.278 nan 8.360 nan 0.000 0.452 109 A N 1.155 123.965 122.820 -0.016 0.000 1.902 109 A HA -0.079 4.269 4.320 0.045 0.000 0.217 109 A C 2.383 179.982 177.584 0.025 0.000 1.181 109 A CA 1.797 53.809 52.037 -0.042 0.000 0.623 109 A CB -0.920 18.089 19.000 0.014 0.000 0.818 109 A HN 0.280 nan 8.150 nan 0.000 0.443 110 A N -0.510 122.326 122.820 0.027 0.000 1.883 110 A HA -0.066 4.282 4.320 0.045 0.000 0.217 110 A C 2.232 179.726 177.584 -0.149 0.000 1.186 110 A CA 1.914 53.899 52.037 -0.088 0.000 0.624 110 A CB -1.047 17.983 19.000 0.049 0.000 0.822 110 A HN 0.419 nan 8.150 nan 0.000 0.444 111 V N 0.036 119.946 119.914 -0.007 0.000 2.392 111 V HA -0.288 3.859 4.120 0.045 0.000 0.249 111 V C 2.560 178.601 176.094 -0.088 0.000 1.059 111 V CA 2.246 64.508 62.300 -0.063 0.000 1.051 111 V CB -0.969 30.793 31.823 -0.101 0.000 0.658 111 V HN 0.828 nan 8.190 nan 0.000 0.455 112 H N -0.558 118.391 119.070 -0.201 0.000 2.321 112 H HA -0.173 4.409 4.556 0.044 0.000 0.300 112 H C 2.281 177.394 175.328 -0.358 0.000 1.087 112 H CA 2.268 58.134 56.048 -0.303 0.000 1.319 112 H CB -0.252 29.241 29.762 -0.448 0.000 1.379 112 H HN 0.396 nan 8.280 nan 0.000 0.501 113 F N 0.279 120.148 119.950 -0.135 0.000 2.134 113 F HA -0.144 4.409 4.527 0.043 0.000 0.299 113 F C 2.607 178.214 175.800 -0.322 0.000 1.097 113 F CA 1.074 58.925 58.000 -0.249 0.000 1.264 113 F CB -1.094 37.739 39.000 -0.279 0.000 1.001 113 F HN 0.191 nan 8.300 nan 0.000 0.479 114 Y N -0.454 119.817 120.300 -0.047 0.000 2.224 114 Y HA -0.145 4.431 4.550 0.042 0.000 0.289 114 Y C 2.672 178.416 175.900 -0.260 0.000 1.146 114 Y CA 0.511 58.501 58.100 -0.183 0.000 1.182 114 Y CB -0.928 37.447 38.460 -0.143 0.000 0.983 114 Y HN 0.067 nan 8.280 nan 0.000 0.524 115 G N 0.255 108.988 108.800 -0.111 0.000 2.418 115 G HA2 -0.218 3.769 3.960 0.045 0.000 0.217 115 G HA3 -0.218 3.769 3.960 0.045 0.000 0.217 115 G C 1.707 176.484 174.900 -0.205 0.000 1.158 115 G CA 0.767 45.769 45.100 -0.164 0.000 0.771 115 G HN 0.145 nan 8.290 nan 0.000 0.545 116 K N 0.959 121.190 120.400 -0.282 0.000 2.097 116 K HA 0.089 4.436 4.320 0.045 0.000 0.205 116 K C 2.863 179.362 176.600 -0.170 0.000 1.050 116 K CA 1.124 57.274 56.287 -0.228 0.000 0.938 116 K CB -0.782 31.580 32.500 -0.230 0.000 0.718 116 K HN 0.265 nan 8.250 nan 0.000 0.442 117 A N 1.331 124.010 122.820 -0.235 0.000 1.933 117 A HA -0.110 4.237 4.320 0.045 0.000 0.218 117 A C 2.267 179.698 177.584 -0.255 0.000 1.175 117 A CA 1.201 53.002 52.037 -0.394 0.000 0.628 117 A CB -0.558 17.914 19.000 -0.881 0.000 0.814 117 A HN 0.209 nan 8.150 nan 0.000 0.444 118 I N -0.457 119.998 120.570 -0.191 0.000 2.315 118 I HA -0.234 3.964 4.170 0.045 0.000 0.248 118 I C 2.383 178.500 176.117 0.000 0.000 1.117 118 I CA 1.352 62.604 61.300 -0.079 0.000 1.404 118 I CB -0.413 37.443 38.000 -0.240 0.000 1.071 118 I HN 0.434 nan 8.210 nan 0.000 0.419 119 E N 0.755 120.935 120.200 -0.034 0.000 2.110 119 E HA -0.181 4.196 4.350 0.045 0.000 0.193 119 E C 2.283 178.893 176.600 0.017 0.000 0.988 119 E CA 1.111 57.508 56.400 -0.004 0.000 0.804 119 E CB -0.015 29.665 29.700 -0.033 0.000 0.745 119 E HN 0.503 nan 8.360 nan 0.000 0.458 120 L N -0.082 121.146 121.223 0.009 0.000 2.127 120 L HA 0.001 4.368 4.340 0.045 0.000 0.203 120 L C 1.355 178.269 176.870 0.073 0.000 1.080 120 L CA 0.645 55.503 54.840 0.030 0.000 0.768 120 L CB 0.016 42.081 42.059 0.011 0.000 0.924 120 L HN 0.054 nan 8.230 nan 0.000 0.444 121 N N 0.233 119.009 118.700 0.126 0.000 2.675 121 N HA 0.151 4.918 4.740 0.045 0.000 0.254 121 N C -2.273 173.374 175.510 0.229 0.000 1.224 121 N CA -1.014 52.142 53.050 0.177 0.000 0.777 121 N CB 1.610 40.230 38.487 0.221 0.000 1.256 121 N HN -0.138 nan 8.380 nan 0.000 0.531 122 P HA 0.079 nan 4.420 nan 0.000 0.249 122 P C 0.516 178.012 177.300 0.327 0.000 1.241 122 P CA 0.300 63.573 63.100 0.290 0.000 0.781 122 P CB 0.264 32.138 31.700 0.289 0.000 1.088 123 A N -0.419 122.500 122.820 0.165 0.000 2.415 123 A HA 0.111 4.458 4.320 0.045 0.000 0.248 123 A C 0.746 178.335 177.584 0.007 0.000 1.299 123 A CA -0.147 51.946 52.037 0.092 0.000 0.899 123 A CB -0.710 18.318 19.000 0.046 0.000 0.997 123 A HN 0.070 nan 8.150 nan 0.000 0.506 124 N N 0.448 119.103 118.700 -0.075 0.000 2.476 124 N HA 0.456 5.224 4.740 0.045 0.000 0.257 124 N C 0.893 176.289 175.510 -0.190 0.000 0.970 124 N CA 0.460 53.302 53.050 -0.346 0.000 0.938 124 N CB 1.549 39.450 38.487 -0.976 0.000 1.144 124 N HN 0.079 nan 8.380 nan 0.000 0.500 125 A N 3.369 126.158 122.820 -0.052 0.000 1.978 125 A HA -0.113 4.234 4.320 0.045 0.000 0.220 125 A C 1.947 179.662 177.584 0.219 0.000 1.170 125 A CA 1.495 53.626 52.037 0.156 0.000 0.636 125 A CB -0.410 18.623 19.000 0.056 0.000 0.810 125 A HN 0.517 nan 8.150 nan 0.000 0.448 126 V N -0.897 118.986 119.914 -0.053 0.000 2.332 126 V HA -0.315 3.832 4.120 0.045 0.000 0.248 126 V C 2.419 178.562 176.094 0.082 0.000 1.055 126 V CA 2.063 64.398 62.300 0.059 0.000 1.038 126 V CB -1.179 30.605 31.823 -0.065 0.000 0.651 126 V HN 0.665 nan 8.190 nan 0.000 0.450 127 Y N -0.675 119.578 120.300 -0.079 0.000 2.181 127 Y HA -0.137 4.440 4.550 0.044 0.000 0.288 127 Y C 2.278 177.955 175.900 -0.372 0.000 1.146 127 Y CA 0.782 58.712 58.100 -0.284 0.000 1.164 127 Y CB -1.359 36.891 38.460 -0.349 0.000 0.982 127 Y HN 0.241 nan 8.280 nan 0.000 0.515 128 F N -1.619 118.385 119.950 0.090 0.000 2.128 128 F HA -0.143 4.410 4.527 0.044 0.000 0.295 128 F C 2.775 178.560 175.800 -0.025 0.000 1.100 128 F CA 1.318 59.340 58.000 0.037 0.000 1.260 128 F CB -1.248 37.781 39.000 0.048 0.000 1.009 128 F HN 0.096 nan 8.300 nan 0.000 0.476 129 C N 0.781 120.190 119.300 0.182 0.000 2.425 129 C HA -0.181 4.306 4.460 0.045 0.000 0.277 129 C C 2.725 177.675 174.990 -0.067 0.000 1.280 129 C CA 1.551 60.585 59.018 0.028 0.000 1.744 129 C CB -1.351 26.383 27.740 -0.009 0.000 1.989 129 C HN 0.423 nan 8.230 nan 0.000 0.491 130 N N 0.365 118.954 118.700 -0.186 0.000 2.216 130 N HA -0.068 4.699 4.740 0.045 0.000 0.183 130 N C 1.963 177.182 175.510 -0.486 0.000 1.017 130 N CA 0.966 53.756 53.050 -0.434 0.000 0.861 130 N CB -0.610 37.348 38.487 -0.882 0.000 0.986 130 N HN 0.606 nan 8.380 nan 0.000 0.428 131 R N 0.564 120.785 120.500 -0.465 0.000 2.092 131 R HA 0.056 4.423 4.340 0.045 0.000 0.231 131 R C 1.883 178.088 176.300 -0.159 0.000 1.119 131 R CA 1.108 57.071 56.100 -0.229 0.000 0.970 131 R CB -0.147 30.023 30.300 -0.216 0.000 0.864 131 R HN 0.176 nan 8.270 nan 0.000 0.440 132 A N 0.817 123.633 122.820 -0.005 0.000 1.908 132 A HA -0.156 4.191 4.320 0.045 0.000 0.218 132 A C 2.342 179.979 177.584 0.088 0.000 1.181 132 A CA 1.761 53.874 52.037 0.128 0.000 0.627 132 A CB -0.802 18.247 19.000 0.081 0.000 0.818 132 A HN 0.521 nan 8.150 nan 0.000 0.445 133 A N -0.220 122.615 122.820 0.025 0.000 1.902 133 A HA 0.131 4.479 4.320 0.045 0.000 0.217 133 A C 2.506 180.104 177.584 0.023 0.000 1.181 133 A CA 2.211 54.268 52.037 0.034 0.000 0.623 133 A CB -0.991 18.034 19.000 0.041 0.000 0.818 133 A HN 1.072 nan 8.150 nan 0.000 0.443 134 A N -1.541 121.316 122.820 0.062 0.000 1.898 134 A HA -0.076 4.271 4.320 0.045 0.000 0.216 134 A C 2.119 179.730 177.584 0.046 0.000 1.181 134 A CA 1.348 53.439 52.037 0.090 0.000 0.620 134 A CB -0.854 18.265 19.000 0.199 0.000 0.819 134 A HN 0.647 nan 8.150 nan 0.000 0.442 135 Y N 0.399 120.708 120.300 0.015 0.000 2.128 135 Y HA -0.244 4.330 4.550 0.041 0.000 0.284 135 Y C 3.135 178.945 175.900 -0.151 0.000 1.154 135 Y CA 1.049 59.121 58.100 -0.046 0.000 1.149 135 Y CB -0.098 38.349 38.460 -0.022 0.000 0.976 135 Y HN 0.321 nan 8.280 nan 0.000 0.505 136 S N -0.123 115.617 115.700 0.066 0.000 2.368 136 S HA -0.166 4.331 4.470 0.045 0.000 0.225 136 S C 1.862 176.396 174.600 -0.109 0.000 1.030 136 S CA 1.023 59.228 58.200 0.009 0.000 0.999 136 S CB -0.171 63.122 63.200 0.156 0.000 0.844 136 S HN 0.290 nan 8.310 nan 0.000 0.459 137 K N 1.117 121.382 120.400 -0.223 0.000 2.209 137 K HA 0.061 4.408 4.320 0.045 0.000 0.204 137 K C 1.583 177.988 176.600 -0.324 0.000 1.048 137 K CA 0.793 56.800 56.287 -0.465 0.000 0.940 137 K CB -0.410 31.306 32.500 -1.307 0.000 0.729 137 K HN 0.396 nan 8.250 nan 0.000 0.451 138 L N -0.463 120.641 121.223 -0.200 0.000 2.592 138 L HA 0.084 4.451 4.340 0.045 0.000 0.227 138 L C 1.141 177.899 176.870 -0.186 0.000 1.127 138 L CA 0.411 55.199 54.840 -0.087 0.000 0.884 138 L CB -0.032 42.053 42.059 0.044 0.000 1.065 138 L HN 0.353 nan 8.230 nan 0.000 0.457 139 G N 0.498 109.051 108.800 -0.411 0.000 2.176 139 G HA2 -0.351 3.636 3.960 0.045 0.000 0.253 139 G HA3 -0.351 3.636 3.960 0.045 0.000 0.253 139 G C 0.320 174.692 174.900 -0.880 0.000 0.979 139 G CA 0.238 44.897 45.100 -0.735 0.000 0.641 139 G HN 0.544 nan 8.290 nan 0.000 0.530 140 N N 0.130 118.493 118.700 -0.561 0.000 3.188 140 N HA 0.402 5.169 4.740 0.045 0.000 0.279 140 N C 1.412 176.698 175.510 -0.373 0.000 1.213 140 N CA -0.501 52.304 53.050 -0.407 0.000 1.138 140 N CB -0.101 38.190 38.487 -0.326 0.000 1.417 140 N HN 0.470 nan 8.380 nan 0.000 0.526 141 Y N 0.967 121.221 120.300 -0.077 0.000 2.224 141 Y HA -0.185 4.384 4.550 0.032 0.000 0.289 141 Y C 2.497 178.332 175.900 -0.108 0.000 1.146 141 Y CA 0.987 59.042 58.100 -0.075 0.000 1.182 141 Y CB -0.074 38.347 38.460 -0.065 0.000 0.983 141 Y HN 0.530 nan 8.280 nan 0.000 0.524 142 A N 0.663 123.483 122.820 -0.001 0.000 1.908 142 A HA -0.173 4.174 4.320 0.045 0.000 0.218 142 A C 2.535 180.044 177.584 -0.125 0.000 1.181 142 A CA 1.936 53.936 52.037 -0.061 0.000 0.627 142 A CB -1.552 17.402 19.000 -0.077 0.000 0.818 142 A HN 0.492 nan 8.150 nan 0.000 0.445 143 G N -0.765 107.880 108.800 -0.259 0.000 2.422 143 G HA2 0.028 4.015 3.960 0.045 0.000 0.218 143 G HA3 0.028 4.015 3.960 0.045 0.000 0.218 143 G C 1.710 176.531 174.900 -0.133 0.000 1.146 143 G CA 1.409 46.256 45.100 -0.421 0.000 0.769 143 G HN 0.811 nan 8.290 nan 0.000 0.547 144 A N 0.190 122.998 122.820 -0.020 0.000 1.898 144 A HA 0.092 4.439 4.320 0.045 0.000 0.216 144 A C 2.600 180.201 177.584 0.029 0.000 1.181 144 A CA 1.719 53.832 52.037 0.127 0.000 0.620 144 A CB -0.636 18.442 19.000 0.130 0.000 0.819 144 A HN 0.238 nan 8.150 nan 0.000 0.442 145 V N 0.149 120.043 119.914 -0.033 0.000 2.287 145 V HA -0.349 3.798 4.120 0.045 0.000 0.248 145 V C 2.765 178.805 176.094 -0.090 0.000 1.053 145 V CA 2.447 64.685 62.300 -0.103 0.000 1.027 145 V CB -0.820 30.936 31.823 -0.112 0.000 0.646 145 V HN 0.807 nan 8.190 nan 0.000 0.447 146 Q N -0.507 119.263 119.800 -0.050 0.000 2.124 146 Q HA -0.253 4.114 4.340 0.045 0.000 0.202 146 Q C 1.896 177.894 176.000 -0.003 0.000 0.977 146 Q CA 2.003 57.786 55.803 -0.033 0.000 0.850 146 Q CB -0.112 28.615 28.738 -0.017 0.000 0.901 146 Q HN 0.622 nan 8.270 nan 0.000 0.429 147 D N -0.340 120.111 120.400 0.085 0.000 2.149 147 D HA -0.104 4.563 4.640 0.045 0.000 0.201 147 D C 1.879 178.206 176.300 0.044 0.000 0.972 147 D CA 0.891 54.993 54.000 0.170 0.000 0.835 147 D CB -0.289 40.696 40.800 0.309 0.000 0.966 147 D HN 0.339 nan 8.370 nan 0.000 0.476 148 C N 0.963 120.243 119.300 -0.034 0.000 2.440 148 C HA -0.043 4.444 4.460 0.045 0.000 0.278 148 C C 2.530 177.413 174.990 -0.178 0.000 1.295 148 C CA 0.251 59.189 59.018 -0.133 0.000 1.738 148 C CB -0.613 27.003 27.740 -0.206 0.000 1.987 148 C HN 0.403 nan 8.230 nan 0.000 0.492 149 E N 0.566 120.670 120.200 -0.160 0.000 2.051 149 E HA -0.249 4.128 4.350 0.045 0.000 0.192 149 E C 2.279 178.777 176.600 -0.170 0.000 0.991 149 E CA 1.155 57.467 56.400 -0.146 0.000 0.799 149 E CB -0.215 29.418 29.700 -0.111 0.000 0.748 149 E HN 0.493 nan 8.360 nan 0.000 0.449 150 R N 1.099 121.461 120.500 -0.229 0.000 2.073 150 R HA -0.131 4.236 4.340 0.045 0.000 0.234 150 R C 2.138 178.227 176.300 -0.352 0.000 1.134 150 R CA 1.638 57.502 56.100 -0.392 0.000 0.952 150 R CB -0.485 29.367 30.300 -0.746 0.000 0.850 150 R HN 0.142 nan 8.270 nan 0.000 0.433 151 A N 0.585 123.273 122.820 -0.221 0.000 1.908 151 A HA -0.129 4.218 4.320 0.045 0.000 0.218 151 A C 2.282 179.863 177.584 -0.005 0.000 1.181 151 A CA 1.740 53.773 52.037 -0.006 0.000 0.627 151 A CB -0.637 18.439 19.000 0.126 0.000 0.818 151 A HN 0.407 nan 8.150 nan 0.000 0.445 152 I N -0.813 119.679 120.570 -0.130 0.000 2.286 152 I HA -0.299 3.899 4.170 0.045 0.000 0.248 152 I C 2.392 178.463 176.117 -0.076 0.000 1.115 152 I CA 0.992 62.180 61.300 -0.187 0.000 1.392 152 I CB -0.391 37.378 38.000 -0.385 0.000 1.065 152 I HN 0.375 nan 8.210 nan 0.000 0.418 153 C N 0.570 119.816 119.300 -0.089 0.000 2.435 153 C HA -0.066 4.421 4.460 0.045 0.000 0.279 153 C C 2.697 177.657 174.990 -0.049 0.000 1.321 153 C CA 0.491 59.472 59.018 -0.062 0.000 1.752 153 C CB -0.717 26.971 27.740 -0.086 0.000 1.959 153 C HN 0.427 nan 8.230 nan 0.000 0.500 154 I N 0.004 120.535 120.570 -0.065 0.000 2.286 154 I HA -0.062 4.135 4.170 0.045 0.000 0.245 154 I C 0.549 176.658 176.117 -0.012 0.000 1.104 154 I CA 1.406 62.680 61.300 -0.043 0.000 1.397 154 I CB -0.097 37.876 38.000 -0.046 0.000 1.072 154 I HN 0.269 nan 8.210 nan 0.000 0.417 155 D N -0.037 120.375 120.400 0.019 0.000 2.346 155 D HA 0.201 4.868 4.640 0.045 0.000 0.255 155 D C -2.069 174.305 176.300 0.123 0.000 1.276 155 D CA -2.123 51.905 54.000 0.047 0.000 0.941 155 D CB 1.436 42.230 40.800 -0.010 0.000 1.199 155 D HN -0.155 nan 8.370 nan 0.000 0.537 156 P HA 0.008 nan 4.420 nan 0.000 0.225 156 P C 0.570 178.069 177.300 0.333 0.000 1.148 156 P CA 0.693 63.915 63.100 0.204 0.000 0.779 156 P CB 0.395 32.176 31.700 0.136 0.000 0.780 157 A N -2.391 120.576 122.820 0.246 0.000 2.460 157 A HA 0.069 4.416 4.320 0.045 0.000 0.258 157 A C 0.088 177.868 177.584 0.326 0.000 1.300 157 A CA -0.189 51.990 52.037 0.236 0.000 0.913 157 A CB -0.930 18.146 19.000 0.127 0.000 1.031 157 A HN 0.013 nan 8.150 nan 0.000 0.512 158 Y N 2.509 122.934 120.300 0.208 0.000 2.636 158 Y HA 0.198 4.776 4.550 0.047 0.000 0.341 158 Y C 1.659 177.730 175.900 0.284 0.000 1.169 158 Y CA -0.907 57.289 58.100 0.160 0.000 1.498 158 Y CB -0.287 38.208 38.460 0.058 0.000 1.362 158 Y HN 0.423 nan 8.280 nan 0.000 0.494 159 S N 2.761 118.726 115.700 0.442 0.000 2.383 159 S HA -0.247 4.250 4.470 0.045 0.000 0.229 159 S C 2.031 176.768 174.600 0.229 0.000 1.030 159 S CA 1.479 59.896 58.200 0.361 0.000 1.002 159 S CB -0.215 63.169 63.200 0.307 0.000 0.829 159 S HN 0.666 nan 8.310 nan 0.000 0.467 160 K N 1.396 121.850 120.400 0.090 0.000 2.147 160 K HA 0.038 4.385 4.320 0.045 0.000 0.205 160 K C 2.252 178.685 176.600 -0.279 0.000 1.049 160 K CA 1.024 57.296 56.287 -0.025 0.000 0.936 160 K CB -0.561 31.905 32.500 -0.058 0.000 0.722 160 K HN 0.503 nan 8.250 nan 0.000 0.446 161 A N -0.014 122.441 122.820 -0.609 0.000 1.930 161 A HA -0.129 4.218 4.320 0.045 0.000 0.217 161 A C 1.733 179.131 177.584 -0.310 0.000 1.175 161 A CA 1.066 52.793 52.037 -0.517 0.000 0.627 161 A CB -0.619 18.023 19.000 -0.596 0.000 0.815 161 A HN 0.373 nan 8.150 nan 0.000 0.443 162 Y N 0.051 120.265 120.300 -0.144 0.000 2.263 162 Y HA -0.012 4.565 4.550 0.044 0.000 0.292 162 Y C 2.753 178.529 175.900 -0.206 0.000 1.130 162 Y CA 0.926 59.005 58.100 -0.034 0.000 1.179 162 Y CB -0.774 37.683 38.460 -0.005 0.000 0.998 162 Y HN 0.326 nan 8.280 nan 0.000 0.532 163 G N -0.145 108.533 108.800 -0.203 0.000 2.421 163 G HA2 -0.225 3.763 3.960 0.045 0.000 0.216 163 G HA3 -0.225 3.763 3.960 0.045 0.000 0.216 163 G C 1.723 176.532 174.900 -0.152 0.000 1.171 163 G CA 0.721 45.547 45.100 -0.458 0.000 0.775 163 G HN 0.273 nan 8.290 nan 0.000 0.543 164 R N -0.896 119.545 120.500 -0.097 0.000 2.115 164 R HA 0.043 4.410 4.340 0.045 0.000 0.230 164 R C 2.444 178.652 176.300 -0.152 0.000 1.111 164 R CA 1.326 57.388 56.100 -0.064 0.000 0.976 164 R CB -0.307 29.958 30.300 -0.059 0.000 0.870 164 R HN 0.406 nan 8.270 nan 0.000 0.445 165 M N 0.248 119.692 119.600 -0.259 0.000 2.117 165 M HA -0.028 4.479 4.480 0.045 0.000 0.262 165 M C 1.981 178.000 176.300 -0.468 0.000 1.065 165 M CA 1.952 56.999 55.300 -0.422 0.000 1.114 165 M CB -0.599 31.585 32.600 -0.692 0.000 1.361 165 M HN 0.121 nan 8.290 nan 0.000 0.408 166 G N 0.126 108.614 108.800 -0.520 0.000 2.418 166 G HA2 -0.163 3.824 3.960 0.045 0.000 0.217 166 G HA3 -0.163 3.824 3.960 0.045 0.000 0.217 166 G C 1.524 176.113 174.900 -0.519 0.000 1.158 166 G CA 1.128 45.703 45.100 -0.875 0.000 0.771 166 G HN 0.504 nan 8.290 nan 0.000 0.545 167 L N 0.544 121.658 121.223 -0.181 0.000 2.046 167 L HA -0.051 4.317 4.340 0.045 0.000 0.208 167 L C 3.405 180.235 176.870 -0.066 0.000 1.077 167 L CA 1.028 55.897 54.840 0.048 0.000 0.747 167 L CB -0.375 41.755 42.059 0.118 0.000 0.896 167 L HN 0.320 nan 8.230 nan 0.000 0.432 168 A N 0.142 122.903 122.820 -0.097 0.000 1.873 168 A HA -0.135 4.213 4.320 0.045 0.000 0.215 168 A C 2.233 179.709 177.584 -0.180 0.000 1.186 168 A CA 1.228 53.217 52.037 -0.079 0.000 0.616 168 A CB -0.679 18.313 19.000 -0.014 0.000 0.823 168 A HN 0.324 nan 8.150 nan 0.000 0.442 169 L N -0.679 120.418 121.223 -0.210 0.000 2.042 169 L HA -0.187 4.180 4.340 0.045 0.000 0.210 169 L C 2.903 179.652 176.870 -0.202 0.000 1.076 169 L CA 1.582 56.297 54.840 -0.209 0.000 0.749 169 L CB -0.562 41.358 42.059 -0.231 0.000 0.893 169 L HN 0.480 nan 8.230 nan 0.000 0.432 170 S N -0.659 114.960 115.700 -0.135 0.000 2.370 170 S HA -0.194 4.303 4.470 0.045 0.000 0.226 170 S C 2.132 176.656 174.600 -0.127 0.000 1.033 170 S CA 1.818 60.014 58.200 -0.007 0.000 1.011 170 S CB -0.115 63.191 63.200 0.178 0.000 0.852 170 S HN 0.401 nan 8.310 nan 0.000 0.457 171 S N 0.767 116.292 115.700 -0.290 0.000 2.474 171 S HA 0.178 4.675 4.470 0.045 0.000 0.235 171 S C 1.269 175.593 174.600 -0.459 0.000 0.997 171 S CA 0.538 58.412 58.200 -0.544 0.000 0.949 171 S CB -0.172 62.219 63.200 -1.347 0.000 0.766 171 S HN 0.469 nan 8.310 nan 0.000 0.517 172 L N 1.332 122.361 121.223 -0.323 0.000 2.653 172 L HA 0.240 4.607 4.340 0.045 0.000 0.231 172 L C 0.103 176.836 176.870 -0.228 0.000 1.153 172 L CA -0.126 54.595 54.840 -0.198 0.000 0.933 172 L CB -0.311 41.669 42.059 -0.133 0.000 1.175 172 L HN 0.205 nan 8.230 nan 0.000 0.473 173 N N 0.215 118.709 118.700 -0.343 0.000 2.800 173 N HA -0.200 4.567 4.740 0.045 0.000 0.250 173 N C 0.052 175.136 175.510 -0.710 0.000 1.078 173 N CA 0.945 53.637 53.050 -0.597 0.000 0.804 173 N CB -1.074 37.266 38.487 -0.245 0.000 1.135 173 N HN 0.430 nan 8.380 nan 0.000 0.565 174 K N 0.625 120.734 120.400 -0.485 0.000 2.535 174 K HA 0.153 4.500 4.320 0.045 0.000 0.242 174 K C 0.682 177.146 176.600 -0.226 0.000 1.210 174 K CA -0.174 55.943 56.287 -0.283 0.000 1.178 174 K CB -0.035 32.366 32.500 -0.166 0.000 1.778 174 K HN 0.396 nan 8.250 nan 0.000 0.372 175 H N -0.693 118.375 119.070 -0.004 0.000 2.423 175 H HA -0.124 4.457 4.556 0.042 0.000 0.297 175 H C 1.945 177.294 175.328 0.036 0.000 1.075 175 H CA 0.803 56.864 56.048 0.023 0.000 1.342 175 H CB 0.321 30.099 29.762 0.027 0.000 1.395 175 H HN 0.095 nan 8.280 nan 0.000 0.530 176 V N 0.848 120.833 119.914 0.119 0.000 2.261 176 V HA -0.250 3.897 4.120 0.045 0.000 0.246 176 V C 2.289 178.428 176.094 0.074 0.000 1.047 176 V CA 2.100 64.451 62.300 0.085 0.000 1.015 176 V CB -0.372 31.483 31.823 0.052 0.000 0.642 176 V HN 0.467 nan 8.190 nan 0.000 0.446 177 E N -0.181 120.052 120.200 0.056 0.000 2.153 177 E HA -0.198 4.179 4.350 0.045 0.000 0.194 177 E C 2.243 178.920 176.600 0.127 0.000 0.988 177 E CA 1.150 57.605 56.400 0.091 0.000 0.811 177 E CB -0.185 29.557 29.700 0.070 0.000 0.746 177 E HN 0.581 nan 8.360 nan 0.000 0.466 178 A N 0.352 123.198 122.820 0.043 0.000 1.877 178 A HA -0.154 4.194 4.320 0.045 0.000 0.216 178 A C 2.392 179.970 177.584 -0.010 0.000 1.186 178 A CA 1.383 53.380 52.037 -0.066 0.000 0.620 178 A CB -0.743 18.246 19.000 -0.018 0.000 0.822 178 A HN 0.204 nan 8.150 nan 0.000 0.443 179 V N 0.010 120.018 119.914 0.157 0.000 2.324 179 V HA -0.314 3.833 4.120 0.045 0.000 0.250 179 V C 3.073 179.242 176.094 0.125 0.000 1.060 179 V CA 2.102 64.532 62.300 0.216 0.000 1.042 179 V CB -1.306 30.606 31.823 0.149 0.000 0.650 179 V HN 0.641 nan 8.190 nan 0.000 0.450 180 A N -1.214 121.642 122.820 0.061 0.000 1.883 180 A HA -0.264 4.083 4.320 0.045 0.000 0.217 180 A C 2.069 179.589 177.584 -0.108 0.000 1.186 180 A CA 2.173 54.190 52.037 -0.034 0.000 0.624 180 A CB -0.795 18.162 19.000 -0.071 0.000 0.822 180 A HN 0.586 nan 8.150 nan 0.000 0.444 181 Y N -2.010 118.238 120.300 -0.087 0.000 2.200 181 Y HA -0.185 4.393 4.550 0.047 0.000 0.290 181 Y C 2.346 178.167 175.900 -0.131 0.000 1.137 181 Y CA 1.732 59.771 58.100 -0.103 0.000 1.163 181 Y CB -0.507 37.846 38.460 -0.178 0.000 0.988 181 Y HN 0.395 nan 8.280 nan 0.000 0.518 182 Y N 0.295 120.630 120.300 0.058 0.000 2.181 182 Y HA -0.242 4.333 4.550 0.042 0.000 0.288 182 Y C 2.237 178.102 175.900 -0.058 0.000 1.146 182 Y CA 1.106 59.177 58.100 -0.049 0.000 1.164 182 Y CB -0.629 37.830 38.460 -0.001 0.000 0.982 182 Y HN 0.030 nan 8.280 nan 0.000 0.515 183 K N -0.287 120.181 120.400 0.113 0.000 2.026 183 K HA -0.182 4.165 4.320 0.045 0.000 0.208 183 K C 2.235 178.801 176.600 -0.058 0.000 1.048 183 K CA 1.158 57.462 56.287 0.029 0.000 0.929 183 K CB -0.119 32.383 32.500 0.002 0.000 0.713 183 K HN -0.026 nan 8.250 nan 0.000 0.439 184 K N 1.121 121.426 120.400 -0.159 0.000 2.032 184 K HA -0.097 4.250 4.320 0.045 0.000 0.209 184 K C 2.028 178.442 176.600 -0.310 0.000 1.048 184 K CA 1.655 57.744 56.287 -0.330 0.000 0.927 184 K CB -0.440 31.700 32.500 -0.600 0.000 0.712 184 K HN 0.145 nan 8.250 nan 0.000 0.441 185 A N 1.051 123.746 122.820 -0.208 0.000 1.908 185 A HA -0.145 4.202 4.320 0.045 0.000 0.218 185 A C 2.418 180.055 177.584 0.089 0.000 1.181 185 A CA 1.463 53.441 52.037 -0.099 0.000 0.627 185 A CB -0.590 18.215 19.000 -0.326 0.000 0.818 185 A HN 0.305 nan 8.150 nan 0.000 0.445 186 L N -0.299 120.991 121.223 0.111 0.000 2.156 186 L HA -0.173 4.194 4.340 0.045 0.000 0.208 186 L C 2.636 179.550 176.870 0.073 0.000 1.095 186 L CA 1.541 56.480 54.840 0.166 0.000 0.770 186 L CB -0.491 41.651 42.059 0.139 0.000 0.914 186 L HN 0.736 nan 8.230 nan 0.000 0.439 187 E N 0.098 120.300 120.200 0.004 0.000 2.347 187 E HA -0.162 4.215 4.350 0.045 0.000 0.196 187 E C 1.986 178.578 176.600 -0.013 0.000 1.008 187 E CA 0.779 57.167 56.400 -0.019 0.000 0.852 187 E CB -0.030 29.634 29.700 -0.059 0.000 0.783 187 E HN 0.510 nan 8.360 nan 0.000 0.505 188 L N 0.115 121.336 121.223 -0.003 0.000 2.286 188 L HA 0.131 4.499 4.340 0.045 0.000 0.203 188 L C 0.831 177.750 176.870 0.081 0.000 1.068 188 L CA 0.531 55.387 54.840 0.027 0.000 0.811 188 L CB 0.463 42.536 42.059 0.022 0.000 0.989 188 L HN 0.049 nan 8.230 nan 0.000 0.467 189 D N -0.789 119.689 120.400 0.130 0.000 2.607 189 D HA 0.187 4.855 4.640 0.045 0.000 0.318 189 D C -1.846 174.521 176.300 0.111 0.000 1.212 189 D CA -1.936 52.144 54.000 0.134 0.000 0.861 189 D CB 0.890 41.812 40.800 0.204 0.000 1.064 189 D HN -0.154 nan 8.370 nan 0.000 0.500 190 P HA -0.165 nan 4.420 nan 0.000 0.218 190 P C 0.832 178.149 177.300 0.028 0.000 1.152 190 P CA 1.089 64.219 63.100 0.049 0.000 0.857 190 P CB 0.322 32.040 31.700 0.030 0.000 0.787 191 D N -1.565 118.840 120.400 0.008 0.000 2.117 191 D HA -0.107 4.560 4.640 0.045 0.000 0.198 191 D C 0.857 177.126 176.300 -0.052 0.000 0.982 191 D CA 0.676 54.666 54.000 -0.017 0.000 0.828 191 D CB -1.134 39.654 40.800 -0.019 0.000 0.967 191 D HN 0.144 nan 8.370 nan 0.000 0.464 192 N N 1.841 120.479 118.700 -0.105 0.000 2.068 192 N HA -0.166 4.601 4.740 0.045 0.000 0.290 192 N C 0.868 176.269 175.510 -0.181 0.000 1.372 192 N CA 0.390 53.288 53.050 -0.252 0.000 0.863 192 N CB 0.887 38.998 38.487 -0.627 0.000 1.174 192 N HN 0.068 nan 8.380 nan 0.000 0.494 193 E N 2.259 122.374 120.200 -0.142 0.000 2.285 193 E HA -0.014 4.363 4.350 0.045 0.000 0.194 193 E C 1.157 177.707 176.600 -0.084 0.000 0.997 193 E CA 1.026 57.376 56.400 -0.084 0.000 0.845 193 E CB 0.174 29.838 29.700 -0.061 0.000 0.782 193 E HN 0.571 nan 8.360 nan 0.000 0.491 194 T N -0.351 114.118 114.554 -0.141 0.000 2.777 194 T HA -0.132 4.245 4.350 0.045 0.000 0.266 194 T C 1.392 176.128 174.700 0.060 0.000 1.040 194 T CA 1.411 63.472 62.100 -0.064 0.000 1.141 194 T CB -0.435 68.380 68.868 -0.088 0.000 0.868 194 T HN 0.358 nan 8.240 nan 0.000 0.444 195 Y N 1.293 121.573 120.300 -0.034 0.000 2.200 195 Y HA -0.064 4.511 4.550 0.043 0.000 0.290 195 Y C 2.689 178.469 175.900 -0.200 0.000 1.137 195 Y CA 0.441 58.496 58.100 -0.076 0.000 1.163 195 Y CB -0.130 38.366 38.460 0.059 0.000 0.988 195 Y HN 0.143 nan 8.280 nan 0.000 0.518 196 K N 0.234 120.659 120.400 0.042 0.000 2.063 196 K HA -0.150 4.197 4.320 0.045 0.000 0.208 196 K C 2.295 178.841 176.600 -0.091 0.000 1.048 196 K CA 1.698 57.969 56.287 -0.026 0.000 0.928 196 K CB -0.223 32.268 32.500 -0.014 0.000 0.713 196 K HN 0.071 nan 8.250 nan 0.000 0.442 197 S N 1.097 116.745 115.700 -0.086 0.000 2.343 197 S HA -0.097 4.400 4.470 0.045 0.000 0.219 197 S C 1.610 176.112 174.600 -0.164 0.000 1.033 197 S CA 1.164 59.307 58.200 -0.095 0.000 1.014 197 S CB -0.349 62.815 63.200 -0.060 0.000 0.915 197 S HN 0.307 nan 8.310 nan 0.000 0.435 198 N N 1.381 119.934 118.700 -0.244 0.000 2.364 198 N HA -0.071 4.696 4.740 0.045 0.000 0.183 198 N C 1.643 176.756 175.510 -0.661 0.000 1.022 198 N CA 0.628 53.448 53.050 -0.384 0.000 0.883 198 N CB -0.356 37.926 38.487 -0.342 0.000 0.965 198 N HN 0.244 nan 8.380 nan 0.000 0.438 199 L N 1.809 122.600 121.223 -0.721 0.000 2.056 199 L HA -0.056 4.311 4.340 0.045 0.000 0.207 199 L C 1.927 178.703 176.870 -0.158 0.000 1.078 199 L CA 1.698 56.272 54.840 -0.444 0.000 0.749 199 L CB -0.364 41.565 42.059 -0.216 0.000 0.901 199 L HN -0.168 nan 8.230 nan 0.000 0.433 200 K N 0.175 120.491 120.400 -0.141 0.000 2.057 200 K HA -0.080 4.267 4.320 0.045 0.000 0.207 200 K C 2.213 178.766 176.600 -0.079 0.000 1.049 200 K CA 1.955 58.193 56.287 -0.081 0.000 0.931 200 K CB -0.655 31.804 32.500 -0.068 0.000 0.714 200 K HN 0.433 nan 8.250 nan 0.000 0.440 201 I N 1.044 121.557 120.570 -0.096 0.000 2.208 201 I HA -0.286 3.911 4.170 0.045 0.000 0.245 201 I C 2.425 178.482 176.117 -0.100 0.000 1.097 201 I CA 1.288 62.538 61.300 -0.084 0.000 1.363 201 I CB -0.402 37.558 38.000 -0.065 0.000 1.051 201 I HN 0.057 nan 8.210 nan 0.000 0.413 202 A N 0.421 123.218 122.820 -0.040 0.000 1.902 202 A HA -0.211 4.136 4.320 0.045 0.000 0.217 202 A C 2.207 179.760 177.584 -0.052 0.000 1.181 202 A CA 1.620 53.662 52.037 0.008 0.000 0.623 202 A CB -0.544 18.619 19.000 0.272 0.000 0.818 202 A HN 0.454 nan 8.150 nan 0.000 0.443 203 E N -0.248 119.941 120.200 -0.018 0.000 2.150 203 E HA -0.098 4.279 4.350 0.045 0.000 0.193 203 E C 1.913 178.481 176.600 -0.054 0.000 0.985 203 E CA 0.898 57.288 56.400 -0.016 0.000 0.814 203 E CB -0.234 29.463 29.700 -0.005 0.000 0.752 203 E HN 0.627 nan 8.360 nan 0.000 0.466 204 L N 0.811 121.986 121.223 -0.080 0.000 2.044 204 L HA -0.147 4.220 4.340 0.045 0.000 0.205 204 L C 2.331 179.127 176.870 -0.122 0.000 1.075 204 L CA 1.137 55.928 54.840 -0.083 0.000 0.747 204 L CB -0.235 41.780 42.059 -0.073 0.000 0.903 204 L HN -0.004 nan 8.230 nan 0.000 0.435 205 K N -0.190 120.072 120.400 -0.231 0.000 2.283 205 K HA -0.167 4.180 4.320 0.045 0.000 0.202 205 K C 1.934 178.387 176.600 -0.246 0.000 1.048 205 K CA 0.821 56.906 56.287 -0.336 0.000 0.948 205 K CB -0.112 31.942 32.500 -0.744 0.000 0.742 205 K HN 0.095 nan 8.250 nan 0.000 0.458 206 L N 1.381 122.499 121.223 -0.175 0.000 2.156 206 L HA -0.088 4.279 4.340 0.045 0.000 0.208 206 L C 2.077 178.950 176.870 0.005 0.000 1.095 206 L CA 1.552 56.388 54.840 -0.007 0.000 0.770 206 L CB -0.350 41.730 42.059 0.035 0.000 0.914 206 L HN -0.005 nan 8.230 nan 0.000 0.439 207 R N -0.285 120.203 120.500 -0.020 0.000 2.285 207 R HA -0.107 4.260 4.340 0.045 0.000 0.213 207 R C 1.633 177.931 176.300 -0.004 0.000 1.068 207 R CA 1.080 57.175 56.100 -0.009 0.000 1.004 207 R CB -0.019 30.272 30.300 -0.016 0.000 0.873 207 R HN 0.574 nan 8.270 nan 0.000 0.467 208 E N 0.152 120.348 120.200 -0.007 0.000 2.299 208 E HA 0.037 4.415 4.350 0.045 0.000 0.193 208 E C 0.433 177.045 176.600 0.019 0.000 0.998 208 E CA 0.323 56.724 56.400 0.003 0.000 0.851 208 E CB 0.178 29.877 29.700 -0.003 0.000 0.795 208 E HN 0.304 nan 8.360 nan 0.000 0.492 209 A N 2.936 125.777 122.820 0.034 0.000 2.366 209 A HA 0.280 4.627 4.320 0.045 0.000 0.249 209 A C -1.538 176.061 177.584 0.025 0.000 1.084 209 A CA -1.006 51.054 52.037 0.039 0.000 0.794 209 A CB -0.210 18.826 19.000 0.059 0.000 1.034 209 A HN 0.024 nan 8.150 nan 0.000 0.491 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.109 63.100 0.015 0.000 0.800 210 P CB 0.000 31.707 31.700 0.012 0.000 0.726