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 2wnu_1_B DATA FIRST_RESID 92 DATA SEQUENCE TQKIAFSATR TINVPLRRDQ TIRFDHVITN MNNNYEPRSG KFTCKVPGLY DATA SEQUENCE YFTYHASSRG NLcVNLMRGR ERAQKVVTFc DYAYNTFQVT TGGMVLKLEQ DATA SEQUENCE GENVFLQATD KNSLLGMEGA NSIFSGFLLF PDM 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 92 T HA 0.000 nan 4.350 nan 0.000 0.228 92 T C 0.000 174.720 174.700 0.033 0.000 1.109 92 T CA 0.000 62.116 62.100 0.027 0.000 1.349 92 T CB 0.000 68.880 68.868 0.019 0.000 0.612 93 Q N 3.598 123.421 119.800 0.038 0.000 2.566 93 Q HA 0.376 4.711 4.340 -0.008 0.000 0.221 93 Q C -0.265 175.763 176.000 0.048 0.000 1.195 93 Q CA -0.155 55.680 55.803 0.053 0.000 0.967 93 Q CB 0.667 29.445 28.738 0.067 0.000 1.337 93 Q HN 0.477 nan 8.270 nan 0.000 0.553 94 K N 3.020 123.450 120.400 0.049 0.000 2.250 94 K HA 0.349 4.664 4.320 -0.008 0.000 0.285 94 K C -0.547 176.107 176.600 0.089 0.000 1.097 94 K CA 0.091 56.405 56.287 0.044 0.000 0.913 94 K CB 0.644 33.160 32.500 0.027 0.000 1.179 94 K HN 0.450 nan 8.250 nan 0.000 0.462 95 I N 2.760 123.403 120.570 0.120 0.000 2.448 95 I HA 0.434 4.599 4.170 -0.008 0.000 0.281 95 I C -0.717 175.540 176.117 0.234 0.000 1.027 95 I CA -0.540 60.898 61.300 0.229 0.000 1.111 95 I CB 1.741 39.959 38.000 0.364 0.000 1.236 95 I HN 0.620 nan 8.210 nan 0.000 0.452 96 A N 6.395 129.350 122.820 0.225 0.000 2.589 96 A HA 0.903 5.218 4.320 -0.008 0.000 0.296 96 A C -1.472 176.241 177.584 0.215 0.000 1.062 96 A CA -0.473 51.664 52.037 0.166 0.000 0.686 96 A CB 1.652 20.678 19.000 0.043 0.000 1.282 96 A HN 0.644 nan 8.150 nan 0.000 0.404 97 F N -0.564 119.356 119.950 -0.050 0.000 2.608 97 F HA 0.860 5.384 4.527 -0.006 0.000 0.309 97 F C -0.695 174.972 175.800 -0.222 0.000 1.103 97 F CA -0.648 57.284 58.000 -0.113 0.000 0.954 97 F CB 1.746 40.682 39.000 -0.106 0.000 1.267 97 F HN 0.369 nan 8.300 nan 0.000 0.444 98 S N 2.202 117.831 115.700 -0.118 0.000 2.672 98 S HA 0.877 5.342 4.470 -0.008 0.000 0.291 98 S C -1.065 173.528 174.600 -0.013 0.000 1.145 98 S CA -0.491 57.610 58.200 -0.165 0.000 1.013 98 S CB 1.447 64.590 63.200 -0.095 0.000 1.017 98 S HN 1.111 nan 8.310 nan 0.000 0.487 99 A N 2.514 125.331 122.820 -0.005 0.000 2.422 99 A HA 0.853 5.168 4.320 -0.008 0.000 0.302 99 A C -0.051 177.732 177.584 0.332 0.000 1.041 99 A CA -0.817 51.323 52.037 0.171 0.000 0.708 99 A CB 1.162 20.276 19.000 0.191 0.000 1.257 99 A HN 0.686 nan 8.150 nan 0.000 0.414 100 T N -0.589 114.228 114.554 0.438 0.000 2.943 100 T HA 0.662 5.007 4.350 -0.008 0.000 0.284 100 T C -0.022 174.970 174.700 0.487 0.000 1.015 100 T CA -0.743 61.651 62.100 0.488 0.000 1.042 100 T CB 1.265 70.337 68.868 0.339 0.000 1.055 100 T HN 0.734 nan 8.240 nan 0.000 0.500 101 R N 1.107 121.832 120.500 0.376 0.000 2.221 101 R HA 0.405 4.740 4.340 -0.008 0.000 0.327 101 R C 0.982 177.329 176.300 0.077 0.000 1.033 101 R CA -0.079 56.077 56.100 0.094 0.000 0.887 101 R CB 0.518 30.682 30.300 -0.226 0.000 1.057 101 R HN 1.018 nan 8.270 nan 0.000 0.455 102 T N 1.604 116.199 114.554 0.068 0.000 2.955 102 T HA 0.195 4.540 4.350 -0.008 0.000 0.251 102 T C 0.971 175.680 174.700 0.015 0.000 1.002 102 T CA -0.303 61.817 62.100 0.032 0.000 0.970 102 T CB 0.251 69.127 68.868 0.014 0.000 1.091 102 T HN 0.319 nan 8.240 nan 0.000 0.495 103 I N 3.932 124.509 120.570 0.013 0.000 2.919 103 I HA 0.020 4.185 4.170 -0.008 0.000 0.299 103 I C 0.449 176.555 176.117 -0.019 0.000 1.221 103 I CA 0.300 61.597 61.300 -0.005 0.000 1.424 103 I CB -0.755 37.235 38.000 -0.017 0.000 1.358 103 I HN 0.331 nan 8.210 nan 0.000 0.551 104 N N 6.451 125.144 118.700 -0.012 0.000 3.234 104 N HA 0.375 5.110 4.740 -0.008 0.000 0.272 104 N C -1.317 174.182 175.510 -0.020 0.000 1.254 104 N CA -0.132 52.909 53.050 -0.015 0.000 1.087 104 N CB 0.257 38.740 38.487 -0.006 0.000 1.356 104 N HN 0.322 nan 8.380 nan 0.000 0.511 105 V N 2.389 122.285 119.914 -0.030 0.000 2.668 105 V HA 0.437 4.552 4.120 -0.008 0.000 0.304 105 V C -2.017 174.052 176.094 -0.041 0.000 1.071 105 V CA -1.425 60.856 62.300 -0.032 0.000 0.894 105 V CB 1.853 33.658 31.823 -0.031 0.000 1.008 105 V HN 0.376 nan 8.190 nan 0.000 0.425 106 P HA 0.320 nan 4.420 nan 0.000 0.269 106 P C -0.787 176.485 177.300 -0.046 0.000 1.217 106 P CA -0.216 62.858 63.100 -0.044 0.000 0.783 106 P CB 0.564 32.241 31.700 -0.038 0.000 0.898 107 L N 0.474 121.667 121.223 -0.050 0.000 2.325 107 L HA 0.670 5.005 4.340 -0.008 0.000 0.279 107 L C 1.133 177.981 176.870 -0.037 0.000 1.054 107 L CA -0.611 54.200 54.840 -0.048 0.000 0.804 107 L CB 0.898 42.923 42.059 -0.056 0.000 1.200 107 L HN 0.370 nan 8.230 nan 0.000 0.436 108 R N 2.348 122.829 120.500 -0.031 0.000 2.486 108 R HA 0.463 4.798 4.340 -0.008 0.000 0.286 108 R C -0.001 176.289 176.300 -0.017 0.000 0.999 108 R CA -0.817 55.269 56.100 -0.024 0.000 0.993 108 R CB 0.622 30.909 30.300 -0.022 0.000 1.084 108 R HN 0.765 nan 8.270 nan 0.000 0.487 109 R N 1.340 121.833 120.500 -0.012 0.000 2.523 109 R HA -0.082 4.253 4.340 -0.008 0.000 0.281 109 R C -0.757 175.545 176.300 0.002 0.000 0.969 109 R CA 1.384 57.482 56.100 -0.004 0.000 1.093 109 R CB 0.031 30.329 30.300 -0.003 0.000 0.917 109 R HN 0.939 nan 8.270 nan 0.000 0.408 110 D N 0.908 121.316 120.400 0.013 0.000 3.077 110 D HA -0.220 4.415 4.640 -0.008 0.000 0.212 110 D C -0.486 175.833 176.300 0.033 0.000 1.125 110 D CA 1.174 55.192 54.000 0.029 0.000 0.970 110 D CB -0.756 40.059 40.800 0.024 0.000 1.110 110 D HN 0.741 nan 8.370 nan 0.000 0.419 111 Q N 0.408 120.217 119.800 0.015 0.000 2.288 111 Q HA 0.288 4.623 4.340 -0.008 0.000 0.254 111 Q C -0.392 175.620 176.000 0.019 0.000 0.932 111 Q CA -0.031 55.770 55.803 -0.002 0.000 0.902 111 Q CB 0.761 29.486 28.738 -0.022 0.000 1.203 111 Q HN -0.010 nan 8.270 nan 0.000 0.415 112 T N 4.931 119.478 114.554 -0.012 0.000 2.829 112 T HA 0.150 4.495 4.350 -0.008 0.000 0.293 112 T C 0.284 174.991 174.700 0.011 0.000 0.970 112 T CA 0.082 62.182 62.100 0.001 0.000 1.168 112 T CB -0.116 68.610 68.868 -0.236 0.000 0.911 112 T HN 0.440 nan 8.240 nan 0.000 0.535 113 I N 4.055 124.662 120.570 0.062 0.000 2.436 113 I HA 0.167 4.332 4.170 -0.008 0.000 0.289 113 I C 1.067 177.183 176.117 -0.002 0.000 1.083 113 I CA -0.113 61.160 61.300 -0.046 0.000 1.372 113 I CB 0.239 38.178 38.000 -0.101 0.000 1.408 113 I HN 0.365 nan 8.210 nan 0.000 0.516 114 R N 6.634 127.076 120.500 -0.097 0.000 2.254 114 R HA 0.372 4.707 4.340 -0.008 0.000 0.318 114 R C -1.428 174.831 176.300 -0.069 0.000 1.031 114 R CA -0.479 55.642 56.100 0.036 0.000 0.905 114 R CB 0.642 30.945 30.300 0.006 0.000 1.050 114 R HN 0.353 nan 8.270 nan 0.000 0.456 115 F N 4.658 124.804 119.950 0.327 0.000 2.311 115 F HA 0.147 4.670 4.527 -0.007 0.000 0.371 115 F C 1.141 177.159 175.800 0.364 0.000 1.083 115 F CA -0.790 57.420 58.000 0.351 0.000 1.113 115 F CB 1.310 40.570 39.000 0.434 0.000 1.349 115 F HN 0.617 nan 8.300 nan 0.000 0.470 116 D N 0.272 120.877 120.400 0.342 0.000 2.277 116 D HA -0.142 4.493 4.640 -0.008 0.000 0.208 116 D C 0.328 176.805 176.300 0.295 0.000 0.962 116 D CA 0.705 54.862 54.000 0.262 0.000 0.865 116 D CB 0.004 40.899 40.800 0.158 0.000 0.939 116 D HN 0.409 nan 8.370 nan 0.000 0.510 117 H N 1.341 120.552 119.070 0.234 0.000 2.581 117 H HA 0.325 4.876 4.556 -0.009 0.000 0.308 117 H C -0.970 174.486 175.328 0.212 0.000 1.040 117 H CA -0.631 55.530 56.048 0.188 0.000 1.231 117 H CB 1.695 31.546 29.762 0.148 0.000 1.396 117 H HN -0.104 nan 8.280 nan 0.000 0.467 118 V N 7.360 127.172 119.914 -0.170 0.000 2.432 118 V HA 0.147 4.262 4.120 -0.008 0.000 0.271 118 V C 0.561 176.538 176.094 -0.196 0.000 1.046 118 V CA 0.042 62.310 62.300 -0.052 0.000 0.945 118 V CB 0.416 32.294 31.823 0.091 0.000 0.992 118 V HN 0.861 nan 8.190 nan 0.000 0.471 119 I N 4.506 125.054 120.570 -0.037 0.000 2.429 119 I HA 0.121 4.286 4.170 -0.008 0.000 0.247 119 I C 0.662 176.785 176.117 0.011 0.000 1.099 119 I CA 0.788 62.088 61.300 0.001 0.000 1.422 119 I CB 0.258 38.298 38.000 0.066 0.000 1.112 119 I HN 0.679 nan 8.210 nan 0.000 0.430 120 T N 0.370 114.943 114.554 0.032 0.000 2.933 120 T HA 0.324 4.669 4.350 -0.008 0.000 0.305 120 T C -0.618 174.151 174.700 0.114 0.000 1.092 120 T CA -0.419 61.709 62.100 0.047 0.000 1.008 120 T CB 1.962 70.837 68.868 0.012 0.000 1.102 120 T HN -0.053 nan 8.240 nan 0.000 0.469 121 N N 2.155 120.933 118.700 0.130 0.000 2.605 121 N HA 0.190 4.925 4.740 -0.008 0.000 0.265 121 N C -0.816 174.789 175.510 0.159 0.000 1.625 121 N CA -0.257 52.912 53.050 0.198 0.000 0.862 121 N CB 0.168 38.778 38.487 0.205 0.000 1.415 121 N HN 0.614 nan 8.380 nan 0.000 0.513 122 M N 0.833 120.518 119.600 0.143 0.000 2.269 122 M HA 0.073 4.549 4.480 -0.008 0.000 0.350 122 M C 1.103 177.492 176.300 0.149 0.000 1.429 122 M CA 0.704 56.074 55.300 0.117 0.000 1.063 122 M CB 0.103 32.756 32.600 0.087 0.000 1.841 122 M HN 0.449 nan 8.290 nan 0.000 0.455 123 N N 1.612 120.380 118.700 0.113 0.000 2.984 123 N HA -0.215 4.521 4.740 -0.008 0.000 0.227 123 N C -0.089 175.477 175.510 0.094 0.000 0.903 123 N CA 0.665 53.780 53.050 0.108 0.000 0.995 123 N CB -0.424 38.148 38.487 0.141 0.000 1.065 123 N HN 0.901 nan 8.380 nan 0.000 0.585 124 N N 0.487 119.249 118.700 0.103 0.000 2.727 124 N HA -0.170 4.565 4.740 -0.008 0.000 0.249 124 N C -0.175 175.350 175.510 0.025 0.000 1.048 124 N CA 1.242 54.334 53.050 0.070 0.000 0.714 124 N CB -1.201 37.306 38.487 0.033 0.000 0.959 124 N HN 0.480 nan 8.380 nan 0.000 0.544 125 N N -0.872 117.867 118.700 0.065 0.000 2.353 125 N HA 0.004 4.739 4.740 -0.008 0.000 0.185 125 N C -0.224 175.169 175.510 -0.194 0.000 1.098 125 N CA 0.177 53.163 53.050 -0.108 0.000 0.872 125 N CB 0.071 38.510 38.487 -0.079 0.000 0.970 125 N HN 0.506 nan 8.380 nan 0.000 0.467 126 Y N 1.408 121.609 120.300 -0.165 0.000 2.323 126 Y HA 0.366 4.912 4.550 -0.007 0.000 0.331 126 Y C -0.380 175.423 175.900 -0.162 0.000 1.092 126 Y CA -1.128 56.787 58.100 -0.308 0.000 1.150 126 Y CB 1.005 39.074 38.460 -0.651 0.000 1.200 126 Y HN -0.187 nan 8.280 nan 0.000 0.472 127 E N 8.171 127.848 120.200 -0.873 0.000 2.073 127 E HA 0.402 4.747 4.350 -0.008 0.000 0.269 127 E C -2.421 173.676 176.600 -0.839 0.000 0.917 127 E CA -2.961 53.061 56.400 -0.631 0.000 0.757 127 E CB 1.510 30.991 29.700 -0.365 0.000 1.111 127 E HN 0.403 nan 8.360 nan 0.000 0.410 128 P HA -0.090 nan 4.420 nan 0.000 0.220 128 P C 0.633 177.895 177.300 -0.063 0.000 1.148 128 P CA 1.027 64.061 63.100 -0.109 0.000 0.803 128 P CB 0.282 32.029 31.700 0.079 0.000 0.782 129 R N -0.435 119.997 120.500 -0.113 0.000 2.148 129 R HA -0.008 4.327 4.340 -0.008 0.000 0.223 129 R C 2.309 178.556 176.300 -0.089 0.000 1.088 129 R CA 1.759 57.815 56.100 -0.074 0.000 0.985 129 R CB -0.436 29.820 30.300 -0.072 0.000 0.880 129 R HN 0.338 nan 8.270 nan 0.000 0.451 130 S N -1.821 113.791 115.700 -0.147 0.000 2.502 130 S HA 0.174 4.639 4.470 -0.008 0.000 0.228 130 S C 1.482 176.032 174.600 -0.083 0.000 1.061 130 S CA 0.489 58.604 58.200 -0.142 0.000 0.935 130 S CB 0.986 64.072 63.200 -0.190 0.000 0.809 130 S HN 0.383 nan 8.310 nan 0.000 0.510 131 G N 1.212 109.962 108.800 -0.083 0.000 2.159 131 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.227 131 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.227 131 G C -0.203 174.911 174.900 0.356 0.000 0.986 131 G CA 0.036 45.284 45.100 0.247 0.000 0.651 131 G HN 0.599 nan 8.290 nan 0.000 0.523 132 K N -0.211 120.197 120.400 0.013 0.000 2.138 132 K HA 0.611 4.926 4.320 -0.008 0.000 0.263 132 K C -0.750 175.891 176.600 0.069 0.000 0.965 132 K CA -0.912 55.463 56.287 0.147 0.000 0.868 132 K CB 1.700 34.183 32.500 -0.028 0.000 1.083 132 K HN 0.112 nan 8.250 nan 0.000 0.443 133 F N 1.539 121.544 119.950 0.092 0.000 2.404 133 F HA 0.234 4.757 4.527 -0.007 0.000 0.345 133 F C -0.477 175.311 175.800 -0.020 0.000 1.110 133 F CA 0.020 57.993 58.000 -0.045 0.000 1.130 133 F CB 1.243 40.251 39.000 0.013 0.000 1.129 133 F HN 0.298 nan 8.300 nan 0.000 0.500 134 T N 6.317 120.351 114.554 -0.867 0.000 2.815 134 T HA 0.168 4.513 4.350 -0.008 0.000 0.289 134 T C -0.874 173.299 174.700 -0.879 0.000 1.000 134 T CA -0.447 61.276 62.100 -0.629 0.000 0.958 134 T CB 0.548 69.222 68.868 -0.323 0.000 0.944 134 T HN 0.845 nan 8.240 nan 0.000 0.442 135 C N 4.718 123.683 119.300 -0.558 0.000 2.633 135 C HA 0.227 4.682 4.460 -0.008 0.000 0.415 135 C C 1.541 176.459 174.990 -0.119 0.000 1.393 135 C CA 0.253 59.114 59.018 -0.262 0.000 1.700 135 C CB -0.920 26.833 27.740 0.022 0.000 2.541 135 C HN 0.979 nan 8.230 nan 0.000 0.603 136 K N 3.055 123.438 120.400 -0.030 0.000 2.306 136 K HA 0.172 4.487 4.320 -0.008 0.000 0.200 136 K C -0.124 176.537 176.600 0.102 0.000 1.083 136 K CA 0.544 56.844 56.287 0.022 0.000 0.959 136 K CB 0.406 32.917 32.500 0.019 0.000 0.994 136 K HN 0.563 nan 8.250 nan 0.000 0.492 137 V N 5.350 125.381 119.914 0.196 0.000 2.311 137 V HA 0.204 4.319 4.120 -0.008 0.000 0.275 137 V C -2.377 173.904 176.094 0.311 0.000 1.022 137 V CA -2.091 60.341 62.300 0.220 0.000 0.830 137 V CB 0.692 32.643 31.823 0.213 0.000 1.012 137 V HN 0.112 nan 8.190 nan 0.000 0.452 138 P HA 0.398 nan 4.420 nan 0.000 0.268 138 P C 0.407 177.868 177.300 0.268 0.000 1.208 138 P CA 0.795 64.050 63.100 0.259 0.000 0.777 138 P CB 1.077 32.875 31.700 0.163 0.000 0.875 139 G N 0.365 109.348 108.800 0.306 0.000 2.339 139 G HA2 0.130 4.085 3.960 -0.008 0.000 0.275 139 G HA3 0.130 4.085 3.960 -0.008 0.000 0.275 139 G C -1.793 173.248 174.900 0.235 0.000 1.323 139 G CA -0.922 44.298 45.100 0.201 0.000 0.927 139 G HN 0.456 nan 8.290 nan 0.000 0.486 140 L N 0.668 121.945 121.223 0.089 0.000 2.276 140 L HA 0.636 4.972 4.340 -0.008 0.000 0.286 140 L C -0.750 176.020 176.870 -0.166 0.000 1.061 140 L CA -0.556 54.340 54.840 0.093 0.000 0.807 140 L CB 0.841 43.011 42.059 0.184 0.000 1.177 140 L HN 0.504 nan 8.230 nan 0.000 0.429 141 Y N 1.914 122.185 120.300 -0.047 0.000 2.499 141 Y HA 0.391 4.936 4.550 -0.008 0.000 0.347 141 Y C -0.635 175.047 175.900 -0.363 0.000 0.987 141 Y CA -0.648 57.273 58.100 -0.297 0.000 1.044 141 Y CB 1.940 40.189 38.460 -0.352 0.000 1.245 141 Y HN 0.329 nan 8.280 nan 0.000 0.461 142 Y N 2.823 122.652 120.300 -0.785 0.000 2.341 142 Y HA 0.618 5.165 4.550 -0.006 0.000 0.337 142 Y C -1.820 173.497 175.900 -0.971 0.000 1.014 142 Y CA -1.811 55.811 58.100 -0.797 0.000 1.111 142 Y CB 0.592 38.462 38.460 -0.984 0.000 1.194 142 Y HN 0.484 nan 8.280 nan 0.000 0.462 143 F N 3.474 122.873 119.950 -0.918 0.000 2.520 143 F HA 0.631 5.154 4.527 -0.007 0.000 0.322 143 F C 0.130 175.438 175.800 -0.820 0.000 1.103 143 F CA -0.547 57.050 58.000 -0.672 0.000 0.926 143 F CB 2.468 41.343 39.000 -0.209 0.000 1.154 143 F HN 0.446 nan 8.300 nan 0.000 0.453 144 T N 2.546 116.916 114.554 -0.307 0.000 2.889 144 T HA 0.629 4.974 4.350 -0.008 0.000 0.315 144 T C -1.980 172.706 174.700 -0.024 0.000 1.291 144 T CA -0.533 61.367 62.100 -0.333 0.000 1.028 144 T CB 1.184 69.807 68.868 -0.408 0.000 1.235 144 T HN 0.562 nan 8.240 nan 0.000 0.491 145 Y N 0.570 120.702 120.300 -0.280 0.000 2.638 145 Y HA 0.761 5.307 4.550 -0.006 0.000 0.335 145 Y C -1.532 174.074 175.900 -0.490 0.000 1.155 145 Y CA -1.153 56.816 58.100 -0.219 0.000 1.046 145 Y CB 1.241 39.603 38.460 -0.162 0.000 1.303 145 Y HN 0.657 nan 8.280 nan 0.000 0.460 146 H N 1.583 120.765 119.070 0.185 0.000 2.840 146 H HA 0.769 5.320 4.556 -0.009 0.000 0.340 146 H C -1.305 174.204 175.328 0.302 0.000 1.004 146 H CA -0.661 55.468 56.048 0.134 0.000 1.288 146 H CB 1.987 31.779 29.762 0.051 0.000 1.607 146 H HN 0.999 nan 8.280 nan 0.000 0.522 147 A N 3.031 126.094 122.820 0.405 0.000 2.304 147 A HA 0.480 4.795 4.320 -0.008 0.000 0.314 147 A C -0.045 177.670 177.584 0.218 0.000 1.187 147 A CA -0.648 51.580 52.037 0.318 0.000 0.810 147 A CB 0.855 20.029 19.000 0.290 0.000 1.183 147 A HN 0.577 nan 8.150 nan 0.000 0.487 148 S N 1.086 116.895 115.700 0.182 0.000 2.565 148 S HA 0.642 5.107 4.470 -0.008 0.000 0.274 148 S C 0.328 174.982 174.600 0.090 0.000 1.309 148 S CA -0.185 58.100 58.200 0.142 0.000 1.043 148 S CB 1.085 64.374 63.200 0.147 0.000 0.939 148 S HN 1.009 nan 8.310 nan 0.000 0.504 149 S N 0.567 116.297 115.700 0.050 0.000 2.596 149 S HA 0.568 5.033 4.470 -0.008 0.000 0.270 149 S C -0.106 174.380 174.600 -0.190 0.000 1.155 149 S CA -0.759 57.418 58.200 -0.038 0.000 0.827 149 S CB 1.496 64.702 63.200 0.010 0.000 1.130 149 S HN 0.738 nan 8.310 nan 0.000 0.467 150 R N 0.639 120.963 120.500 -0.294 0.000 2.469 150 R HA 0.411 4.746 4.340 -0.008 0.000 0.250 150 R C 0.724 176.837 176.300 -0.311 0.000 0.909 150 R CA 0.648 56.423 56.100 -0.541 0.000 1.050 150 R CB 0.527 30.428 30.300 -0.664 0.000 1.256 150 R HN 0.716 nan 8.270 nan 0.000 0.550 151 G N -0.430 108.258 108.800 -0.186 0.000 2.871 151 G HA2 0.165 4.120 3.960 -0.008 0.000 0.282 151 G HA3 0.165 4.120 3.960 -0.008 0.000 0.282 151 G C -1.427 173.419 174.900 -0.090 0.000 1.212 151 G CA -0.787 44.232 45.100 -0.135 0.000 0.812 151 G HN 0.055 nan 8.290 nan 0.000 0.547 152 N N 0.000 118.610 118.700 -0.151 0.000 2.454 152 N HA 0.446 5.181 4.740 -0.008 0.000 0.260 152 N C -0.786 174.682 175.510 -0.070 0.000 1.218 152 N CA 0.090 53.007 53.050 -0.221 0.000 0.904 152 N CB 1.375 39.497 38.487 -0.608 0.000 1.065 152 N HN 0.449 nan 8.380 nan 0.000 0.462 153 L N 2.780 124.054 121.223 0.085 0.000 2.476 153 L HA 0.497 4.832 4.340 -0.008 0.000 0.269 153 L C -1.573 175.412 176.870 0.193 0.000 0.965 153 L CA -0.409 54.494 54.840 0.105 0.000 0.845 153 L CB 1.271 43.383 42.059 0.088 0.000 1.259 153 L HN 0.540 nan 8.230 nan 0.000 0.403 154 c N 3.961 122.649 118.600 0.147 0.000 2.408 154 c HA 0.831 5.396 4.570 -0.008 0.000 0.321 154 c C -0.258 173.884 174.090 0.086 0.000 1.245 154 c CA -0.858 55.561 56.329 0.150 0.000 1.523 154 c CB 1.507 44.105 42.510 0.146 0.000 2.178 154 c HN 0.664 nan 8.230 nan 0.000 0.488 155 V N 4.397 124.370 119.914 0.098 0.000 2.769 155 V HA 0.592 4.707 4.120 -0.008 0.000 0.312 155 V C -1.096 175.020 176.094 0.036 0.000 1.061 155 V CA -0.392 61.923 62.300 0.025 0.000 0.931 155 V CB 2.127 33.892 31.823 -0.097 0.000 1.010 155 V HN 0.910 nan 8.190 nan 0.000 0.433 156 N N 4.255 122.939 118.700 -0.025 0.000 2.408 156 N HA 0.416 5.151 4.740 -0.008 0.000 0.280 156 N C -0.841 174.601 175.510 -0.114 0.000 1.002 156 N CA -0.342 52.669 53.050 -0.065 0.000 0.907 156 N CB 1.851 40.294 38.487 -0.074 0.000 1.161 156 N HN 0.572 nan 8.380 nan 0.000 0.488 157 L N 3.244 124.407 121.223 -0.099 0.000 2.281 157 L HA 0.406 4.741 4.340 -0.008 0.000 0.285 157 L C -0.620 176.086 176.870 -0.275 0.000 1.074 157 L CA 0.097 54.849 54.840 -0.146 0.000 0.817 157 L CB 0.209 42.281 42.059 0.020 0.000 1.168 157 L HN 0.363 nan 8.230 nan 0.000 0.434 158 M N 5.750 125.047 119.600 -0.504 0.000 2.472 158 M HA 0.562 5.037 4.480 -0.008 0.000 0.331 158 M C -0.381 175.599 176.300 -0.534 0.000 1.170 158 M CA -0.281 54.616 55.300 -0.672 0.000 1.009 158 M CB 1.704 33.443 32.600 -1.435 0.000 1.672 158 M HN 0.621 nan 8.290 nan 0.000 0.453 159 R N -0.167 120.144 120.500 -0.314 0.000 2.698 159 R HA 0.766 5.101 4.340 -0.008 0.000 0.275 159 R C -1.025 175.243 176.300 -0.053 0.000 1.001 159 R CA -0.249 55.761 56.100 -0.150 0.000 0.896 159 R CB 2.382 32.622 30.300 -0.100 0.000 1.218 159 R HN 0.961 nan 8.270 nan 0.000 0.462 160 G N 1.874 110.679 108.800 0.008 0.000 2.316 160 G HA2 -0.034 3.921 3.960 -0.008 0.000 0.468 160 G HA3 -0.034 3.921 3.960 -0.008 0.000 0.468 160 G C -0.464 174.470 174.900 0.056 0.000 1.523 160 G CA -0.714 44.407 45.100 0.035 0.000 0.972 160 G HN 0.614 nan 8.290 nan 0.000 0.667 161 R N 0.109 120.633 120.500 0.040 0.000 2.054 161 R HA 0.065 4.400 4.340 -0.008 0.000 0.223 161 R C 2.349 178.667 176.300 0.030 0.000 1.176 161 R CA 1.817 57.935 56.100 0.031 0.000 0.934 161 R CB -0.142 30.172 30.300 0.022 0.000 0.828 161 R HN 0.721 nan 8.270 nan 0.000 0.441 162 E N 0.497 120.712 120.200 0.026 0.000 2.075 162 E HA -0.028 4.317 4.350 -0.008 0.000 0.190 162 E C 0.784 177.402 176.600 0.029 0.000 0.969 162 E CA 0.412 56.824 56.400 0.020 0.000 0.815 162 E CB 0.210 29.918 29.700 0.014 0.000 0.776 162 E HN 0.065 nan 8.360 nan 0.000 0.457 163 R N 1.053 121.575 120.500 0.036 0.000 2.451 163 R HA 0.477 4.812 4.340 -0.008 0.000 0.307 163 R C -1.273 175.061 176.300 0.056 0.000 0.965 163 R CA -0.342 55.783 56.100 0.042 0.000 0.865 163 R CB 1.706 32.021 30.300 0.026 0.000 1.174 163 R HN 0.056 nan 8.270 nan 0.000 0.455 164 A N 4.707 127.584 122.820 0.096 0.000 2.488 164 A HA 0.147 4.462 4.320 -0.008 0.000 0.249 164 A C -0.254 177.343 177.584 0.021 0.000 1.083 164 A CA -0.173 51.923 52.037 0.099 0.000 0.768 164 A CB 0.408 19.572 19.000 0.273 0.000 1.017 164 A HN 0.774 nan 8.150 nan 0.000 0.496 165 Q N 2.255 122.035 119.800 -0.034 0.000 2.340 165 Q HA 0.468 4.803 4.340 -0.008 0.000 0.268 165 Q C -0.798 175.143 176.000 -0.099 0.000 1.031 165 Q CA -0.955 54.819 55.803 -0.048 0.000 0.804 165 Q CB 1.617 30.337 28.738 -0.030 0.000 1.286 165 Q HN 0.745 nan 8.270 nan 0.000 0.448 166 K N 1.787 122.131 120.400 -0.094 0.000 2.339 166 K HA 0.183 4.498 4.320 -0.008 0.000 0.286 166 K C -0.282 176.253 176.600 -0.108 0.000 1.050 166 K CA -0.478 55.736 56.287 -0.122 0.000 0.956 166 K CB 1.203 33.642 32.500 -0.102 0.000 0.990 166 K HN 0.481 nan 8.250 nan 0.000 0.475 167 V N 3.021 122.861 119.914 -0.124 0.000 2.341 167 V HA -0.057 4.058 4.120 -0.008 0.000 0.240 167 V C 0.912 176.928 176.094 -0.129 0.000 1.035 167 V CA 1.122 63.363 62.300 -0.099 0.000 1.033 167 V CB 0.046 31.823 31.823 -0.077 0.000 0.678 167 V HN 0.827 nan 8.190 nan 0.000 0.464 168 V N -3.633 116.170 119.914 -0.186 0.000 3.181 168 V HA 0.718 4.833 4.120 -0.008 0.000 0.308 168 V C -0.773 175.121 176.094 -0.332 0.000 1.214 168 V CA -0.473 61.641 62.300 -0.310 0.000 1.053 168 V CB 1.709 33.219 31.823 -0.521 0.000 1.069 168 V HN 0.136 nan 8.190 nan 0.000 0.441 169 T N 2.051 116.378 114.554 -0.378 0.000 2.824 169 T HA 0.753 5.098 4.350 -0.008 0.000 0.282 169 T C -1.232 173.249 174.700 -0.364 0.000 0.993 169 T CA 0.113 62.059 62.100 -0.257 0.000 0.967 169 T CB 1.006 69.800 68.868 -0.122 0.000 0.960 169 T HN 0.495 nan 8.240 nan 0.000 0.441 170 F N 1.694 121.672 119.950 0.048 0.000 2.426 170 F HA 0.508 5.031 4.527 -0.007 0.000 0.348 170 F C 0.156 176.005 175.800 0.081 0.000 1.124 170 F CA -0.870 57.176 58.000 0.077 0.000 1.008 170 F CB 0.982 40.084 39.000 0.169 0.000 1.139 170 F HN 0.449 nan 8.300 nan 0.000 0.452 171 c N 2.406 121.132 118.600 0.211 0.000 2.417 171 c HA 0.632 5.197 4.570 -0.008 0.000 0.324 171 c C -0.818 173.342 174.090 0.117 0.000 1.240 171 c CA -0.678 55.742 56.329 0.152 0.000 1.632 171 c CB 1.320 43.847 42.510 0.028 0.000 2.241 171 c HN 0.698 nan 8.230 nan 0.000 0.499 172 D N 1.485 122.008 120.400 0.205 0.000 2.616 172 D HA 0.332 4.967 4.640 -0.008 0.000 0.238 172 D C -1.365 175.151 176.300 0.360 0.000 1.354 172 D CA -0.247 53.865 54.000 0.188 0.000 0.970 172 D CB 0.822 41.717 40.800 0.158 0.000 1.369 172 D HN 0.378 nan 8.370 nan 0.000 0.585 173 Y N 0.868 121.208 120.300 0.066 0.000 2.320 173 Y HA 0.699 5.244 4.550 -0.008 0.000 0.324 173 Y C 0.527 176.468 175.900 0.069 0.000 1.190 173 Y CA -1.498 56.640 58.100 0.063 0.000 1.215 173 Y CB 1.784 40.281 38.460 0.062 0.000 1.221 173 Y HN 0.394 nan 8.280 nan 0.000 0.486 174 A N 2.939 125.870 122.820 0.185 0.000 2.427 174 A HA 0.529 4.844 4.320 -0.008 0.000 0.298 174 A C -2.320 175.337 177.584 0.122 0.000 1.036 174 A CA -0.642 51.476 52.037 0.135 0.000 0.701 174 A CB 0.799 19.842 19.000 0.072 0.000 1.250 174 A HN 0.648 nan 8.150 nan 0.000 0.412 175 Y N 2.961 123.276 120.300 0.024 0.000 2.402 175 Y HA 0.424 4.969 4.550 -0.009 0.000 0.332 175 Y C 0.625 176.532 175.900 0.013 0.000 0.960 175 Y CA 0.053 58.156 58.100 0.005 0.000 1.228 175 Y CB 0.850 39.323 38.460 0.021 0.000 1.120 175 Y HN 0.971 nan 8.280 nan 0.000 0.491 176 N N 3.208 121.698 118.700 -0.350 0.000 2.696 176 N HA -0.239 4.496 4.740 -0.008 0.000 0.256 176 N C -1.275 174.223 175.510 -0.021 0.000 1.031 176 N CA 1.690 54.592 53.050 -0.248 0.000 0.730 176 N CB -0.780 37.490 38.487 -0.361 0.000 0.894 176 N HN 0.868 nan 8.380 nan 0.000 0.544 177 T N -0.488 114.076 114.554 0.016 0.000 2.733 177 T HA 0.553 4.898 4.350 -0.008 0.000 0.312 177 T C -1.824 172.963 174.700 0.145 0.000 1.590 177 T CA -0.621 61.576 62.100 0.162 0.000 1.005 177 T CB 0.218 69.174 68.868 0.146 0.000 1.528 177 T HN 0.076 nan 8.240 nan 0.000 0.496 178 F N 2.496 122.460 119.950 0.023 0.000 2.450 178 F HA 0.652 5.174 4.527 -0.009 0.000 0.332 178 F C 0.569 176.396 175.800 0.044 0.000 1.093 178 F CA -0.437 57.581 58.000 0.029 0.000 1.003 178 F CB 1.882 40.895 39.000 0.022 0.000 1.151 178 F HN 0.621 nan 8.300 nan 0.000 0.474 179 Q N 0.977 120.880 119.800 0.171 0.000 2.495 179 Q HA 0.818 5.153 4.340 -0.008 0.000 0.287 179 Q C -2.187 173.895 176.000 0.136 0.000 1.078 179 Q CA -1.186 54.701 55.803 0.139 0.000 0.793 179 Q CB 2.716 31.520 28.738 0.109 0.000 1.459 179 Q HN 0.489 nan 8.270 nan 0.000 0.422 180 V N 1.006 120.995 119.914 0.125 0.000 2.531 180 V HA 0.645 4.760 4.120 -0.008 0.000 0.301 180 V C -1.241 174.926 176.094 0.123 0.000 1.034 180 V CA 0.045 62.424 62.300 0.132 0.000 0.865 180 V CB 1.769 33.666 31.823 0.122 0.000 0.995 180 V HN 0.976 nan 8.190 nan 0.000 0.424 181 T N 4.157 118.793 114.554 0.137 0.000 2.926 181 T HA 0.736 5.081 4.350 -0.008 0.000 0.289 181 T C -0.673 174.017 174.700 -0.017 0.000 1.054 181 T CA -0.056 62.096 62.100 0.086 0.000 1.015 181 T CB 1.905 70.842 68.868 0.115 0.000 1.167 181 T HN 0.964 nan 8.240 nan 0.000 0.526 182 T N 0.067 114.471 114.554 -0.250 0.000 2.868 182 T HA 0.759 5.105 4.350 -0.008 0.000 0.306 182 T C -0.793 173.261 174.700 -1.077 0.000 1.224 182 T CA -0.086 61.566 62.100 -0.746 0.000 1.012 182 T CB 1.310 69.848 68.868 -0.550 0.000 1.221 182 T HN 1.008 nan 8.240 nan 0.000 0.499 183 G N -0.071 107.685 108.800 -1.739 0.000 2.690 183 G HA2 0.758 4.713 3.960 -0.008 0.000 0.291 183 G HA3 0.758 4.713 3.960 -0.008 0.000 0.291 183 G C -0.730 173.561 174.900 -1.014 0.000 1.403 183 G CA -0.284 43.728 45.100 -1.813 0.000 0.864 183 G HN 1.056 nan 8.290 nan 0.000 0.480 184 G N -1.128 107.369 108.800 -0.506 0.000 2.702 184 G HA2 0.664 4.619 3.960 -0.008 0.000 0.296 184 G HA3 0.664 4.619 3.960 -0.008 0.000 0.296 184 G C -1.727 173.229 174.900 0.093 0.000 1.463 184 G CA -0.599 44.378 45.100 -0.206 0.000 0.890 184 G HN 0.993 nan 8.290 nan 0.000 0.534 185 M N 1.335 120.942 119.600 0.012 0.000 2.333 185 M HA 0.485 4.960 4.480 -0.008 0.000 0.286 185 M C -1.349 175.088 176.300 0.228 0.000 1.113 185 M CA -0.431 54.982 55.300 0.188 0.000 0.959 185 M CB 2.175 34.890 32.600 0.191 0.000 1.776 185 M HN 0.452 nan 8.290 nan 0.000 0.492 186 V N 5.847 125.939 119.914 0.297 0.000 2.461 186 V HA 0.533 4.648 4.120 -0.008 0.000 0.275 186 V C -0.480 175.738 176.094 0.207 0.000 1.047 186 V CA -0.315 62.136 62.300 0.252 0.000 0.955 186 V CB 0.866 32.800 31.823 0.185 0.000 0.988 186 V HN 0.763 nan 8.190 nan 0.000 0.471 187 L N 4.771 126.141 121.223 0.244 0.000 2.386 187 L HA 0.558 4.893 4.340 -0.008 0.000 0.271 187 L C -0.117 176.909 176.870 0.261 0.000 0.993 187 L CA -0.705 54.277 54.840 0.237 0.000 0.819 187 L CB 2.217 44.432 42.059 0.260 0.000 1.294 187 L HN 0.507 nan 8.230 nan 0.000 0.414 188 K N 2.631 123.154 120.400 0.205 0.000 2.276 188 K HA 0.486 4.801 4.320 -0.008 0.000 0.285 188 K C -1.263 175.473 176.600 0.226 0.000 1.062 188 K CA -0.549 55.866 56.287 0.213 0.000 0.918 188 K CB 0.737 33.328 32.500 0.151 0.000 1.055 188 K HN 0.279 nan 8.250 nan 0.000 0.477 189 L N 4.024 125.429 121.223 0.302 0.000 2.346 189 L HA 0.334 4.670 4.340 -0.008 0.000 0.276 189 L C -0.300 176.703 176.870 0.222 0.000 1.006 189 L CA -0.258 54.740 54.840 0.263 0.000 0.817 189 L CB 1.810 44.049 42.059 0.299 0.000 1.272 189 L HN 0.668 nan 8.230 nan 0.000 0.421 190 E N 1.815 122.105 120.200 0.151 0.000 2.250 190 E HA 0.275 4.620 4.350 -0.008 0.000 0.269 190 E C -0.799 175.863 176.600 0.103 0.000 1.018 190 E CA -0.892 55.580 56.400 0.119 0.000 0.873 190 E CB 1.233 30.984 29.700 0.084 0.000 1.134 190 E HN 0.448 nan 8.360 nan 0.000 0.403 191 Q N 0.142 119.995 119.800 0.088 0.000 2.315 191 Q HA 0.096 4.431 4.340 -0.008 0.000 0.289 191 Q C 0.662 176.679 176.000 0.029 0.000 1.044 191 Q CA 1.266 57.104 55.803 0.059 0.000 0.920 191 Q CB 0.181 28.950 28.738 0.052 0.000 1.214 191 Q HN 0.851 nan 8.270 nan 0.000 0.392 192 G N 3.018 111.817 108.800 -0.002 0.000 2.217 192 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.246 192 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.246 192 G C -0.145 174.747 174.900 -0.012 0.000 0.990 192 G CA 0.150 45.239 45.100 -0.017 0.000 0.627 192 G HN 0.651 nan 8.290 nan 0.000 0.522 193 E N 1.332 121.539 120.200 0.011 0.000 2.360 193 E HA 0.368 4.713 4.350 -0.008 0.000 0.269 193 E C 0.239 176.854 176.600 0.025 0.000 1.022 193 E CA 0.275 56.694 56.400 0.033 0.000 0.887 193 E CB 0.317 30.055 29.700 0.062 0.000 0.990 193 E HN 0.675 nan 8.360 nan 0.000 0.426 194 N N 0.268 119.007 118.700 0.064 0.000 2.319 194 N HA 0.457 5.192 4.740 -0.008 0.000 0.305 194 N C -1.372 174.241 175.510 0.172 0.000 1.103 194 N CA -0.779 52.342 53.050 0.119 0.000 0.815 194 N CB 1.653 40.210 38.487 0.117 0.000 1.288 194 N HN 0.034 nan 8.380 nan 0.000 0.493 195 V N 1.565 121.604 119.914 0.208 0.000 2.487 195 V HA 0.737 4.852 4.120 -0.008 0.000 0.298 195 V C -1.090 175.170 176.094 0.277 0.000 1.028 195 V CA -0.569 61.720 62.300 -0.017 0.000 0.860 195 V CB 0.244 31.739 31.823 -0.548 0.000 0.991 195 V HN 0.810 nan 8.190 nan 0.000 0.427 196 F N 3.225 123.218 119.950 0.072 0.000 2.741 196 F HA 0.786 5.308 4.527 -0.008 0.000 0.313 196 F C -1.644 174.109 175.800 -0.078 0.000 1.153 196 F CA -1.415 56.667 58.000 0.136 0.000 0.931 196 F CB 1.428 40.511 39.000 0.138 0.000 1.335 196 F HN 0.221 nan 8.300 nan 0.000 0.460 197 L N 2.315 123.527 121.223 -0.017 0.000 2.295 197 L HA 0.547 4.882 4.340 -0.008 0.000 0.285 197 L C -0.585 176.351 176.870 0.109 0.000 1.035 197 L CA -0.634 54.112 54.840 -0.156 0.000 0.806 197 L CB 1.684 43.511 42.059 -0.387 0.000 1.214 197 L HN 0.754 nan 8.230 nan 0.000 0.426 198 Q N 2.383 122.204 119.800 0.036 0.000 2.340 198 Q HA 0.635 4.970 4.340 -0.008 0.000 0.268 198 Q C -0.903 175.112 176.000 0.025 0.000 1.031 198 Q CA -0.674 55.197 55.803 0.113 0.000 0.804 198 Q CB 2.429 31.263 28.738 0.160 0.000 1.286 198 Q HN 0.781 nan 8.270 nan 0.000 0.448 199 A N 2.355 125.188 122.820 0.021 0.000 2.346 199 A HA 0.556 4.871 4.320 -0.008 0.000 0.252 199 A C 0.251 177.838 177.584 0.005 0.000 1.089 199 A CA 0.419 52.454 52.037 -0.004 0.000 0.797 199 A CB 0.470 19.460 19.000 -0.017 0.000 1.047 199 A HN 0.892 nan 8.150 nan 0.000 0.494 200 T N -2.396 112.160 114.554 0.003 0.000 2.633 200 T HA 0.410 4.755 4.350 -0.008 0.000 0.262 200 T C 0.650 175.352 174.700 0.003 0.000 0.920 200 T CA 0.424 62.529 62.100 0.009 0.000 1.062 200 T CB 0.340 69.222 68.868 0.023 0.000 1.390 200 T HN 0.433 nan 8.240 nan 0.000 0.549 201 D N 0.725 121.129 120.400 0.006 0.000 2.133 201 D HA -0.070 4.565 4.640 -0.008 0.000 0.195 201 D C 0.063 176.354 176.300 -0.015 0.000 0.997 201 D CA 1.312 55.310 54.000 -0.003 0.000 0.840 201 D CB -0.179 40.624 40.800 0.005 0.000 0.947 201 D HN 0.383 nan 8.370 nan 0.000 0.452 202 K N 0.826 121.223 120.400 -0.004 0.000 2.250 202 K HA 0.237 4.553 4.320 -0.008 0.000 0.280 202 K C -0.073 176.519 176.600 -0.014 0.000 1.098 202 K CA -0.258 56.013 56.287 -0.026 0.000 0.916 202 K CB 0.491 32.987 32.500 -0.007 0.000 1.209 202 K HN 0.176 nan 8.250 nan 0.000 0.461 203 N N 0.446 119.125 118.700 -0.035 0.000 2.365 203 N HA -0.026 4.710 4.740 -0.008 0.000 0.257 203 N C -0.716 174.766 175.510 -0.047 0.000 1.287 203 N CA -0.376 52.653 53.050 -0.035 0.000 0.882 203 N CB 0.874 39.339 38.487 -0.036 0.000 1.250 203 N HN 0.198 nan 8.380 nan 0.000 0.507 204 S N 1.331 116.999 115.700 -0.054 0.000 2.423 204 S HA 0.353 4.818 4.470 -0.008 0.000 0.302 204 S C -0.352 174.217 174.600 -0.052 0.000 1.143 204 S CA -0.544 57.614 58.200 -0.070 0.000 1.080 204 S CB -0.391 62.750 63.200 -0.098 0.000 1.081 204 S HN 0.453 nan 8.310 nan 0.000 0.522 205 L N 6.283 127.476 121.223 -0.051 0.000 2.438 205 L HA 0.577 4.912 4.340 -0.008 0.000 0.270 205 L C -1.462 175.392 176.870 -0.028 0.000 0.972 205 L CA -0.779 54.043 54.840 -0.030 0.000 0.831 205 L CB 1.433 43.465 42.059 -0.045 0.000 1.273 205 L HN 0.571 nan 8.230 nan 0.000 0.405 206 L N 4.054 125.278 121.223 0.002 0.000 2.322 206 L HA 0.753 5.088 4.340 -0.008 0.000 0.279 206 L C 0.364 177.260 176.870 0.044 0.000 1.036 206 L CA -0.502 54.351 54.840 0.022 0.000 0.807 206 L CB 1.742 43.833 42.059 0.052 0.000 1.226 206 L HN 0.742 nan 8.230 nan 0.000 0.433 207 G N 4.507 113.328 108.800 0.034 0.000 3.113 207 G HA2 0.618 4.574 3.960 -0.008 0.000 0.301 207 G HA3 0.618 4.574 3.960 -0.008 0.000 0.301 207 G C -0.875 174.048 174.900 0.037 0.000 1.606 207 G CA -0.310 44.816 45.100 0.044 0.000 1.060 207 G HN 0.497 nan 8.290 nan 0.000 0.540 208 M N -0.166 119.461 119.600 0.046 0.000 2.682 208 M HA 0.656 5.131 4.480 -0.008 0.000 0.272 208 M C -1.047 175.269 176.300 0.025 0.000 1.232 208 M CA -1.078 54.239 55.300 0.029 0.000 0.849 208 M CB 1.850 34.472 32.600 0.036 0.000 1.695 208 M HN 0.218 nan 8.290 nan 0.000 0.481 209 E N 1.122 121.325 120.200 0.006 0.000 2.606 209 E HA 0.362 4.707 4.350 -0.008 0.000 0.248 209 E C 1.024 177.633 176.600 0.015 0.000 1.005 209 E CA 2.399 58.800 56.400 0.003 0.000 0.946 209 E CB -0.294 29.401 29.700 -0.007 0.000 0.928 209 E HN 1.007 nan 8.360 nan 0.000 0.494 210 G N 2.730 111.541 108.800 0.019 0.000 2.194 210 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.236 210 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.236 210 G C 0.240 175.165 174.900 0.041 0.000 0.987 210 G CA -0.059 45.053 45.100 0.020 0.000 0.635 210 G HN 1.388 nan 8.290 nan 0.000 0.520 211 A N 0.112 122.970 122.820 0.063 0.000 2.969 211 A HA 0.653 4.968 4.320 -0.008 0.000 0.303 211 A C -0.305 177.340 177.584 0.101 0.000 1.198 211 A CA -0.061 52.035 52.037 0.098 0.000 0.819 211 A CB -0.092 18.996 19.000 0.146 0.000 1.385 211 A HN 0.382 nan 8.150 nan 0.000 0.479 212 N N 0.352 119.112 118.700 0.100 0.000 2.515 212 N HA 0.572 5.307 4.740 -0.008 0.000 0.279 212 N C -0.257 175.357 175.510 0.173 0.000 1.164 212 N CA -0.152 52.971 53.050 0.122 0.000 0.982 212 N CB 1.174 39.727 38.487 0.111 0.000 1.170 212 N HN 0.327 nan 8.380 nan 0.000 0.474 213 S N 1.171 117.005 115.700 0.224 0.000 2.552 213 S HA 0.444 4.909 4.470 -0.008 0.000 0.314 213 S C -0.771 174.119 174.600 0.484 0.000 1.099 213 S CA -0.577 57.827 58.200 0.339 0.000 1.070 213 S CB 0.508 63.890 63.200 0.303 0.000 0.998 213 S HN 0.386 nan 8.310 nan 0.000 0.474 214 I N 3.257 124.079 120.570 0.420 0.000 2.603 214 I HA 0.652 4.817 4.170 -0.008 0.000 0.300 214 I C -1.759 174.401 176.117 0.072 0.000 1.017 214 I CA -1.022 60.451 61.300 0.288 0.000 1.098 214 I CB 1.475 39.600 38.000 0.208 0.000 1.279 214 I HN 0.561 nan 8.210 nan 0.000 0.437 215 F N 5.671 125.330 119.950 -0.485 0.000 2.536 215 F HA 0.606 5.128 4.527 -0.009 0.000 0.322 215 F C -1.068 174.469 175.800 -0.439 0.000 1.144 215 F CA -0.766 56.862 58.000 -0.620 0.000 0.924 215 F CB 1.663 39.875 39.000 -1.314 0.000 1.181 215 F HN 0.320 nan 8.300 nan 0.000 0.438 216 S N 2.586 117.966 115.700 -0.532 0.000 2.599 216 S HA 0.984 5.449 4.470 -0.008 0.000 0.287 216 S C -0.475 173.325 174.600 -1.333 0.000 1.105 216 S CA -0.704 56.901 58.200 -0.992 0.000 0.899 216 S CB 2.008 64.959 63.200 -0.415 0.000 1.100 216 S HN 1.046 nan 8.310 nan 0.000 0.482 217 G N 0.951 108.702 108.800 -1.748 0.000 2.732 217 G HA2 0.711 4.667 3.960 -0.008 0.000 0.296 217 G HA3 0.711 4.667 3.960 -0.008 0.000 0.296 217 G C -1.651 172.796 174.900 -0.755 0.000 1.448 217 G CA -0.770 43.488 45.100 -1.403 0.000 0.911 217 G HN 0.715 nan 8.290 nan 0.000 0.528 218 F N -0.160 119.406 119.950 -0.639 0.000 2.654 218 F HA 0.753 5.275 4.527 -0.008 0.000 0.308 218 F C -1.242 174.386 175.800 -0.288 0.000 1.108 218 F CA -1.666 56.143 58.000 -0.318 0.000 0.957 218 F CB 1.602 40.446 39.000 -0.260 0.000 1.309 218 F HN 0.522 nan 8.300 nan 0.000 0.446 219 L N 3.495 124.645 121.223 -0.121 0.000 2.410 219 L HA 0.374 4.709 4.340 -0.008 0.000 0.273 219 L C -0.234 176.429 176.870 -0.344 0.000 1.144 219 L CA 0.107 54.601 54.840 -0.576 0.000 0.863 219 L CB 0.757 42.534 42.059 -0.469 0.000 1.140 219 L HN 0.914 nan 8.230 nan 0.000 0.463 220 L N 4.673 125.580 121.223 -0.526 0.000 2.185 220 L HA 0.260 4.595 4.340 -0.008 0.000 0.198 220 L C -0.267 175.954 176.870 -1.082 0.000 1.079 220 L CA 0.514 54.895 54.840 -0.765 0.000 0.780 220 L CB -0.106 41.487 42.059 -0.777 0.000 0.955 220 L HN 0.448 nan 8.230 nan 0.000 0.462 221 F N -0.994 118.873 119.950 -0.139 0.000 2.588 221 F HA 0.441 4.963 4.527 -0.010 0.000 0.314 221 F C -2.625 173.111 175.800 -0.107 0.000 1.134 221 F CA -2.434 55.511 58.000 -0.091 0.000 0.961 221 F CB 0.935 39.907 39.000 -0.047 0.000 1.239 221 F HN -0.290 nan 8.300 nan 0.000 0.448 222 P HA 0.220 nan 4.420 nan 0.000 0.276 222 P C -0.588 176.773 177.300 0.101 0.000 1.244 222 P CA -0.230 62.914 63.100 0.072 0.000 0.801 222 P CB 1.111 32.849 31.700 0.064 0.000 1.006 223 D N -0.116 120.343 120.400 0.099 0.000 2.342 223 D HA 0.650 5.285 4.640 -0.008 0.000 0.284 223 D C 0.612 176.951 176.300 0.065 0.000 1.198 223 D CA 0.268 54.318 54.000 0.084 0.000 1.061 223 D CB 0.041 40.896 40.800 0.092 0.000 1.130 223 D HN 0.385 nan 8.370 nan 0.000 0.541 224 M N 0.000 119.633 119.600 0.055 0.000 2.572 224 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 224 M CA 0.000 nan 55.300 nan 0.000 0.988 224 M CB 0.000 nan 32.600 nan 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411