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 1n0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE NGRTPLHLAA RNGHLEVVKL LLEAGADVNA KDKNGRTPLH LAARNGHLEV DATA SEQUENCE VKLLLEAGAD VNAKDKNGRT PLHLAARNGH LEVVKLLLEA GADVNAKDKN DATA SEQUENCE GRTPLHLAAR NGHLEVVKLL LEAGAY 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.502 175.510 -0.014 0.000 1.280 1 N CA 0.000 53.053 53.050 0.004 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 2 G N -0.208 108.573 108.800 -0.032 0.000 2.340 2 G HA2 0.319 4.280 3.960 0.001 0.000 0.300 2 G HA3 0.319 4.280 3.960 0.001 0.000 0.300 2 G C -1.645 173.187 174.900 -0.113 0.000 1.488 2 G CA -1.073 43.989 45.100 -0.063 0.000 0.878 2 G HN 0.593 nan 8.290 nan 0.000 0.618 3 R N 0.047 120.451 120.500 -0.160 0.000 2.489 3 R HA 0.507 4.847 4.340 0.001 0.000 0.287 3 R C 0.878 177.200 176.300 0.038 0.000 1.053 3 R CA 0.706 56.684 56.100 -0.204 0.000 1.036 3 R CB 0.286 30.509 30.300 -0.130 0.000 0.966 3 R HN 0.800 nan 8.270 nan 0.000 0.432 4 T N 1.354 116.086 114.554 0.296 0.000 2.949 4 T HA 0.386 4.736 4.350 0.001 0.000 0.287 4 T C -1.940 172.865 174.700 0.176 0.000 1.034 4 T CA -2.002 60.231 62.100 0.221 0.000 1.018 4 T CB 1.809 70.803 68.868 0.211 0.000 1.135 4 T HN 0.362 nan 8.240 nan 0.000 0.532 5 P HA -0.048 nan 4.420 nan 0.000 0.217 5 P C 1.544 178.884 177.300 0.067 0.000 1.148 5 P CA 0.340 63.485 63.100 0.074 0.000 0.828 5 P CB -0.016 31.713 31.700 0.048 0.000 0.783 6 L N -1.325 119.920 121.223 0.037 0.000 2.141 6 L HA -0.143 4.198 4.340 0.001 0.000 0.209 6 L C 2.260 179.112 176.870 -0.030 0.000 1.094 6 L CA 1.899 56.725 54.840 -0.022 0.000 0.763 6 L CB -1.254 40.757 42.059 -0.080 0.000 0.908 6 L HN 0.097 nan 8.230 nan 0.000 0.437 7 H N -1.189 117.896 119.070 0.025 0.000 2.353 7 H HA -0.150 4.406 4.556 0.001 0.000 0.300 7 H C 2.149 177.489 175.328 0.020 0.000 1.090 7 H CA 1.934 57.998 56.048 0.027 0.000 1.327 7 H CB -0.085 29.693 29.762 0.026 0.000 1.383 7 H HN 0.311 nan 8.280 nan 0.000 0.508 8 L N 1.022 122.338 121.223 0.155 0.000 2.017 8 L HA -0.070 4.271 4.340 0.001 0.000 0.208 8 L C 2.634 179.528 176.870 0.041 0.000 1.073 8 L CA 1.795 56.687 54.840 0.087 0.000 0.745 8 L CB -0.835 41.275 42.059 0.084 0.000 0.894 8 L HN 0.158 nan 8.230 nan 0.000 0.432 9 A N -0.649 122.203 122.820 0.054 0.000 1.933 9 A HA -0.115 4.205 4.320 0.001 0.000 0.218 9 A C 2.419 179.970 177.584 -0.055 0.000 1.175 9 A CA 1.829 53.889 52.037 0.038 0.000 0.628 9 A CB -1.111 17.928 19.000 0.064 0.000 0.814 9 A HN 0.564 nan 8.150 nan 0.000 0.444 10 A N -0.441 122.365 122.820 -0.023 0.000 1.898 10 A HA -0.128 4.193 4.320 0.001 0.000 0.216 10 A C 2.265 179.857 177.584 0.014 0.000 1.181 10 A CA 1.558 53.583 52.037 -0.020 0.000 0.620 10 A CB -0.483 18.520 19.000 0.005 0.000 0.819 10 A HN 0.434 nan 8.150 nan 0.000 0.442 11 R N 0.682 121.204 120.500 0.036 0.000 2.096 11 R HA -0.082 4.258 4.340 0.001 0.000 0.235 11 R C 0.868 177.205 176.300 0.063 0.000 1.127 11 R CA 2.023 58.173 56.100 0.085 0.000 0.968 11 R CB -0.711 29.630 30.300 0.068 0.000 0.861 11 R HN 0.701 nan 8.270 nan 0.000 0.440 12 N N -0.824 117.765 118.700 -0.185 0.000 2.336 12 N HA 0.076 4.816 4.740 0.001 0.000 0.189 12 N C 0.404 175.454 175.510 -0.766 0.000 1.113 12 N CA 0.436 53.224 53.050 -0.436 0.000 0.858 12 N CB 0.513 38.504 38.487 -0.827 0.000 0.970 12 N HN 0.420 nan 8.380 nan 0.000 0.471 13 G N 1.267 109.531 108.800 -0.892 0.000 2.176 13 G HA2 -0.293 3.667 3.960 0.001 0.000 0.252 13 G HA3 -0.293 3.667 3.960 0.001 0.000 0.252 13 G C -0.530 174.127 174.900 -0.404 0.000 1.024 13 G CA -0.178 44.280 45.100 -1.069 0.000 0.755 13 G HN 0.616 nan 8.290 nan 0.000 0.507 14 H N -0.283 118.656 119.070 -0.218 0.000 2.982 14 H HA 0.332 4.889 4.556 0.001 0.000 0.261 14 H C 1.759 177.030 175.328 -0.095 0.000 1.603 14 H CA -0.633 55.342 56.048 -0.121 0.000 1.398 14 H CB 0.734 30.450 29.762 -0.077 0.000 1.693 14 H HN 0.211 nan 8.280 nan 0.000 0.535 15 L N 1.839 123.075 121.223 0.022 0.000 2.013 15 L HA -0.240 4.101 4.340 0.001 0.000 0.212 15 L C 1.950 178.821 176.870 0.002 0.000 1.073 15 L CA 1.816 56.652 54.840 -0.006 0.000 0.753 15 L CB -0.068 41.982 42.059 -0.014 0.000 0.890 15 L HN 0.560 nan 8.230 nan 0.000 0.432 16 E N -0.894 119.308 120.200 0.003 0.000 2.106 16 E HA -0.116 4.235 4.350 0.001 0.000 0.192 16 E C 2.340 178.937 176.600 -0.005 0.000 0.984 16 E CA 1.325 57.720 56.400 -0.008 0.000 0.806 16 E CB -0.446 29.242 29.700 -0.020 0.000 0.750 16 E HN 0.427 nan 8.360 nan 0.000 0.458 17 V N 0.952 120.870 119.914 0.007 0.000 2.379 17 V HA -0.178 3.942 4.120 0.001 0.000 0.245 17 V C 2.547 178.650 176.094 0.014 0.000 1.044 17 V CA 0.999 63.306 62.300 0.012 0.000 1.036 17 V CB -0.433 31.407 31.823 0.028 0.000 0.664 17 V HN 0.047 nan 8.190 nan 0.000 0.453 18 V N 0.380 120.304 119.914 0.016 0.000 2.287 18 V HA -0.359 3.761 4.120 0.001 0.000 0.248 18 V C 2.448 178.538 176.094 -0.007 0.000 1.053 18 V CA 2.635 64.934 62.300 -0.002 0.000 1.027 18 V CB -0.705 31.111 31.823 -0.012 0.000 0.646 18 V HN 0.609 nan 8.190 nan 0.000 0.447 19 K N -0.158 120.238 120.400 -0.007 0.000 2.026 19 K HA -0.170 4.150 4.320 0.001 0.000 0.208 19 K C 2.129 178.724 176.600 -0.008 0.000 1.048 19 K CA 1.685 57.967 56.287 -0.009 0.000 0.929 19 K CB -0.248 32.247 32.500 -0.009 0.000 0.713 19 K HN 0.401 nan 8.250 nan 0.000 0.439 20 L N 0.862 122.081 121.223 -0.006 0.000 2.056 20 L HA -0.167 4.174 4.340 0.001 0.000 0.207 20 L C 2.418 179.285 176.870 -0.005 0.000 1.078 20 L CA 0.926 55.763 54.840 -0.006 0.000 0.749 20 L CB -0.337 41.718 42.059 -0.007 0.000 0.901 20 L HN 0.224 nan 8.230 nan 0.000 0.433 21 L N -0.659 120.562 121.223 -0.004 0.000 2.046 21 L HA -0.232 4.108 4.340 0.001 0.000 0.208 21 L C 2.478 179.343 176.870 -0.008 0.000 1.077 21 L CA 1.174 56.011 54.840 -0.004 0.000 0.747 21 L CB -0.403 41.654 42.059 -0.003 0.000 0.896 21 L HN 0.256 nan 8.230 nan 0.000 0.432 22 L N -0.730 120.487 121.223 -0.011 0.000 2.027 22 L HA -0.199 4.142 4.340 0.001 0.000 0.206 22 L C 2.572 179.436 176.870 -0.009 0.000 1.074 22 L CA 1.268 56.100 54.840 -0.013 0.000 0.745 22 L CB -0.534 41.516 42.059 -0.015 0.000 0.898 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 E N 0.228 120.423 120.200 -0.008 0.000 2.085 23 E HA -0.252 4.098 4.350 0.001 0.000 0.194 23 E C 2.223 178.820 176.600 -0.005 0.000 0.994 23 E CA 1.263 57.659 56.400 -0.006 0.000 0.801 23 E CB -0.165 29.532 29.700 -0.006 0.000 0.743 23 E HN 0.508 nan 8.360 nan 0.000 0.453 24 A N 0.069 122.886 122.820 -0.004 0.000 2.121 24 A HA 0.027 4.347 4.320 0.001 0.000 0.218 24 A C 1.792 179.375 177.584 -0.002 0.000 1.154 24 A CA 1.369 53.404 52.037 -0.003 0.000 0.679 24 A CB -0.273 18.726 19.000 -0.001 0.000 0.795 24 A HN 0.401 nan 8.150 nan 0.000 0.458 25 G N -2.600 106.198 108.800 -0.004 0.000 2.143 25 G HA2 0.211 4.172 3.960 0.001 0.000 0.175 25 G HA3 0.211 4.172 3.960 0.001 0.000 0.175 25 G C 0.332 175.230 174.900 -0.003 0.000 1.004 25 G CA 0.137 45.236 45.100 -0.003 0.000 0.671 25 G HN 1.526 nan 8.290 nan 0.000 0.512 26 A N 0.143 122.960 122.820 -0.005 0.000 2.520 26 A HA 0.435 4.756 4.320 0.001 0.000 0.235 26 A C 0.593 178.169 177.584 -0.013 0.000 1.065 26 A CA 0.805 52.837 52.037 -0.007 0.000 0.764 26 A CB 0.279 19.271 19.000 -0.012 0.000 1.002 26 A HN 0.584 nan 8.150 nan 0.000 0.502 27 D N 2.197 122.591 120.400 -0.010 0.000 2.346 27 D HA 0.072 4.712 4.640 0.001 0.000 0.260 27 D C 0.990 177.270 176.300 -0.034 0.000 1.252 27 D CA 0.195 54.189 54.000 -0.011 0.000 0.895 27 D CB 0.970 41.772 40.800 0.004 0.000 1.097 27 D HN 0.191 nan 8.370 nan 0.000 0.489 28 V N 4.632 124.527 119.914 -0.032 0.000 2.759 28 V HA -0.124 3.997 4.120 0.001 0.000 0.256 28 V C 0.955 177.019 176.094 -0.050 0.000 1.080 28 V CA 1.349 63.621 62.300 -0.047 0.000 1.101 28 V CB -0.285 31.519 31.823 -0.032 0.000 0.698 28 V HN 0.521 nan 8.190 nan 0.000 0.477 29 N N 0.658 119.344 118.700 -0.022 0.000 2.273 29 N HA 0.306 5.047 4.740 0.001 0.000 0.231 29 N C 0.316 175.845 175.510 0.031 0.000 1.134 29 N CA 0.582 53.635 53.050 0.005 0.000 0.856 29 N CB 0.650 39.148 38.487 0.018 0.000 1.068 29 N HN 0.476 nan 8.380 nan 0.000 0.510 30 A N 1.086 123.913 122.820 0.012 0.000 2.531 30 A HA 0.106 4.426 4.320 0.001 0.000 0.236 30 A C 0.425 178.137 177.584 0.214 0.000 1.062 30 A CA 0.399 52.492 52.037 0.093 0.000 0.760 30 A CB 0.391 19.453 19.000 0.104 0.000 0.995 30 A HN 0.124 nan 8.150 nan 0.000 0.501 31 K N 1.512 122.037 120.400 0.207 0.000 2.182 31 K HA 0.354 4.675 4.320 0.001 0.000 0.262 31 K C -0.601 176.051 176.600 0.087 0.000 0.957 31 K CA -0.730 55.669 56.287 0.187 0.000 0.842 31 K CB 1.305 33.857 32.500 0.088 0.000 1.099 31 K HN 0.876 nan 8.250 nan 0.000 0.438 32 D N 1.288 121.638 120.400 -0.082 0.000 2.478 32 D HA -0.022 4.618 4.640 0.001 0.000 0.269 32 D C 0.782 177.006 176.300 -0.127 0.000 1.232 32 D CA -0.421 53.416 54.000 -0.272 0.000 1.059 32 D CB 0.529 41.004 40.800 -0.541 0.000 1.104 32 D HN 0.494 nan 8.370 nan 0.000 0.566 33 K N -0.900 119.428 120.400 -0.120 0.000 2.442 33 K HA -0.070 4.251 4.320 0.001 0.000 0.198 33 K C 0.344 176.902 176.600 -0.070 0.000 1.042 33 K CA 0.747 56.989 56.287 -0.075 0.000 0.958 33 K CB -0.326 32.136 32.500 -0.064 0.000 0.766 33 K HN 0.180 nan 8.250 nan 0.000 0.474 34 N N 0.565 119.212 118.700 -0.088 0.000 2.270 34 N HA 0.052 4.793 4.740 0.001 0.000 0.198 34 N C 0.614 176.062 175.510 -0.104 0.000 1.117 34 N CA 0.820 53.818 53.050 -0.088 0.000 0.845 34 N CB 1.162 39.594 38.487 -0.092 0.000 0.980 34 N HN 0.537 nan 8.380 nan 0.000 0.486 35 G N 1.253 110.000 108.800 -0.087 0.000 2.159 35 G HA2 -0.311 3.650 3.960 0.001 0.000 0.256 35 G HA3 -0.311 3.650 3.960 0.001 0.000 0.256 35 G C 0.118 174.941 174.900 -0.129 0.000 0.977 35 G CA -0.049 45.004 45.100 -0.077 0.000 0.652 35 G HN 0.260 nan 8.290 nan 0.000 0.531 36 R N 1.253 121.663 120.500 -0.151 0.000 2.357 36 R HA 0.597 4.938 4.340 0.001 0.000 0.296 36 R C 1.129 177.571 176.300 0.237 0.000 1.052 36 R CA 0.511 56.501 56.100 -0.184 0.000 0.988 36 R CB 0.871 31.090 30.300 -0.135 0.000 1.025 36 R HN 0.387 nan 8.270 nan 0.000 0.469 37 T N -0.152 114.685 114.554 0.471 0.000 2.881 37 T HA 0.298 4.648 4.350 0.001 0.000 0.278 37 T C -1.756 173.069 174.700 0.208 0.000 0.982 37 T CA -1.924 60.370 62.100 0.324 0.000 0.989 37 T CB 1.263 70.265 68.868 0.223 0.000 1.058 37 T HN 0.253 nan 8.240 nan 0.000 0.529 38 P HA -0.079 nan 4.420 nan 0.000 0.216 38 P C 1.636 178.956 177.300 0.034 0.000 1.150 38 P CA 0.376 63.429 63.100 -0.077 0.000 0.843 38 P CB -0.068 31.509 31.700 -0.205 0.000 0.787 39 L N -1.082 120.150 121.223 0.016 0.000 2.083 39 L HA -0.183 4.157 4.340 0.001 0.000 0.209 39 L C 2.338 179.221 176.870 0.022 0.000 1.083 39 L CA 1.967 56.802 54.840 -0.008 0.000 0.752 39 L CB -1.409 40.609 42.059 -0.067 0.000 0.899 39 L HN 0.097 nan 8.230 nan 0.000 0.433 40 H N -0.509 118.592 119.070 0.051 0.000 2.352 40 H HA -0.148 4.409 4.556 0.001 0.000 0.299 40 H C 2.259 177.626 175.328 0.065 0.000 1.097 40 H CA 2.166 58.252 56.048 0.064 0.000 1.311 40 H CB -0.139 29.668 29.762 0.074 0.000 1.377 40 H HN 0.376 nan 8.280 nan 0.000 0.504 41 L N -0.020 121.336 121.223 0.221 0.000 2.056 41 L HA -0.090 4.250 4.340 0.001 0.000 0.207 41 L C 2.968 179.908 176.870 0.117 0.000 1.078 41 L CA 0.817 55.749 54.840 0.154 0.000 0.749 41 L CB -0.521 41.635 42.059 0.162 0.000 0.901 41 L HN 0.195 nan 8.230 nan 0.000 0.433 42 A N 0.269 123.156 122.820 0.112 0.000 1.898 42 A HA -0.123 4.197 4.320 0.001 0.000 0.216 42 A C 2.548 180.144 177.584 0.020 0.000 1.181 42 A CA 1.660 53.769 52.037 0.120 0.000 0.620 42 A CB -0.610 18.448 19.000 0.096 0.000 0.819 42 A HN 0.384 nan 8.150 nan 0.000 0.442 43 A N -0.197 122.640 122.820 0.028 0.000 1.902 43 A HA -0.162 4.159 4.320 0.001 0.000 0.217 43 A C 2.266 179.881 177.584 0.052 0.000 1.181 43 A CA 1.686 53.732 52.037 0.016 0.000 0.623 43 A CB -0.529 18.487 19.000 0.028 0.000 0.818 43 A HN 0.560 nan 8.150 nan 0.000 0.443 44 R N -0.305 120.245 120.500 0.083 0.000 2.091 44 R HA -0.156 4.185 4.340 0.001 0.000 0.238 44 R C 0.765 177.130 176.300 0.108 0.000 1.136 44 R CA 1.892 58.065 56.100 0.121 0.000 0.959 44 R CB -0.270 30.092 30.300 0.103 0.000 0.856 44 R HN 0.459 nan 8.270 nan 0.000 0.437 45 N N -0.559 118.084 118.700 -0.095 0.000 2.336 45 N HA 0.088 4.829 4.740 0.001 0.000 0.189 45 N C 0.248 175.251 175.510 -0.845 0.000 1.113 45 N CA 0.965 53.816 53.050 -0.332 0.000 0.858 45 N CB 1.014 39.304 38.487 -0.328 0.000 0.970 45 N HN 0.479 nan 8.380 nan 0.000 0.471 46 G N 0.861 109.114 108.800 -0.911 0.000 2.212 46 G HA2 -0.242 3.718 3.960 0.001 0.000 0.255 46 G HA3 -0.242 3.718 3.960 0.001 0.000 0.255 46 G C -0.675 173.888 174.900 -0.562 0.000 1.062 46 G CA -0.273 44.177 45.100 -1.084 0.000 0.815 46 G HN 0.436 nan 8.290 nan 0.000 0.497 47 H N -0.109 118.835 119.070 -0.210 0.000 2.821 47 H HA 0.324 4.880 4.556 0.001 0.000 0.262 47 H C 1.540 176.814 175.328 -0.091 0.000 1.402 47 H CA -0.374 55.598 56.048 -0.126 0.000 1.293 47 H CB 0.933 30.637 29.762 -0.096 0.000 1.533 47 H HN 0.244 nan 8.280 nan 0.000 0.528 48 L N 2.267 123.499 121.223 0.015 0.000 2.012 48 L HA -0.187 4.153 4.340 0.001 0.000 0.210 48 L C 2.321 179.197 176.870 0.011 0.000 1.073 48 L CA 1.867 56.706 54.840 -0.001 0.000 0.748 48 L CB -0.057 41.995 42.059 -0.011 0.000 0.891 48 L HN 0.413 nan 8.230 nan 0.000 0.431 49 E N -1.098 119.112 120.200 0.017 0.000 2.072 49 E HA -0.148 4.203 4.350 0.001 0.000 0.191 49 E C 2.088 178.689 176.600 0.002 0.000 0.985 49 E CA 1.488 57.891 56.400 0.005 0.000 0.801 49 E CB -0.263 29.437 29.700 0.000 0.000 0.750 49 E HN 0.334 nan 8.360 nan 0.000 0.452 50 V N -0.245 119.673 119.914 0.008 0.000 2.343 50 V HA -0.231 3.890 4.120 0.001 0.000 0.247 50 V C 2.358 178.456 176.094 0.005 0.000 1.051 50 V CA 1.481 63.780 62.300 -0.001 0.000 1.036 50 V CB -0.399 31.418 31.823 -0.011 0.000 0.654 50 V HN 0.179 nan 8.190 nan 0.000 0.451 51 V N 1.361 121.284 119.914 0.016 0.000 2.287 51 V HA -0.330 3.790 4.120 0.001 0.000 0.248 51 V C 2.561 178.651 176.094 -0.008 0.000 1.053 51 V CA 2.591 64.891 62.300 0.001 0.000 1.027 51 V CB -0.925 30.896 31.823 -0.003 0.000 0.646 51 V HN 0.759 nan 8.190 nan 0.000 0.447 52 K N 0.250 120.646 120.400 -0.007 0.000 2.057 52 K HA -0.146 4.174 4.320 0.001 0.000 0.207 52 K C 2.157 178.751 176.600 -0.011 0.000 1.049 52 K CA 1.668 57.949 56.287 -0.010 0.000 0.931 52 K CB -0.562 31.933 32.500 -0.008 0.000 0.714 52 K HN 0.351 nan 8.250 nan 0.000 0.440 53 L N 1.136 122.353 121.223 -0.010 0.000 2.046 53 L HA -0.145 4.196 4.340 0.001 0.000 0.208 53 L C 2.652 179.513 176.870 -0.015 0.000 1.077 53 L CA 1.168 56.000 54.840 -0.012 0.000 0.747 53 L CB -0.519 41.532 42.059 -0.013 0.000 0.896 53 L HN 0.190 nan 8.230 nan 0.000 0.432 54 L N -0.585 120.628 121.223 -0.017 0.000 2.046 54 L HA -0.234 4.107 4.340 0.001 0.000 0.208 54 L C 2.539 179.396 176.870 -0.022 0.000 1.077 54 L CA 1.081 55.908 54.840 -0.022 0.000 0.747 54 L CB -0.386 41.658 42.059 -0.025 0.000 0.896 54 L HN 0.256 nan 8.230 nan 0.000 0.432 55 L N -0.557 120.654 121.223 -0.020 0.000 2.046 55 L HA -0.224 4.116 4.340 0.001 0.000 0.208 55 L C 2.515 179.376 176.870 -0.016 0.000 1.077 55 L CA 1.140 55.968 54.840 -0.020 0.000 0.747 55 L CB -0.356 41.692 42.059 -0.019 0.000 0.896 55 L HN 0.220 nan 8.230 nan 0.000 0.432 56 E N 0.080 120.271 120.200 -0.014 0.000 2.110 56 E HA -0.184 4.167 4.350 0.001 0.000 0.193 56 E C 1.931 178.523 176.600 -0.012 0.000 0.988 56 E CA 1.247 57.639 56.400 -0.012 0.000 0.804 56 E CB -0.066 29.627 29.700 -0.011 0.000 0.745 56 E HN 0.435 nan 8.360 nan 0.000 0.458 57 A N -0.998 121.813 122.820 -0.014 0.000 2.259 57 A HA 0.362 4.683 4.320 0.001 0.000 0.208 57 A C 1.454 179.030 177.584 -0.014 0.000 1.201 57 A CA 0.795 52.824 52.037 -0.014 0.000 0.824 57 A CB -0.317 18.674 19.000 -0.016 0.000 0.838 57 A HN 0.341 nan 8.150 nan 0.000 0.485 58 G N -2.123 106.669 108.800 -0.014 0.000 2.148 58 G HA2 0.160 4.120 3.960 0.001 0.000 0.203 58 G HA3 0.160 4.120 3.960 0.001 0.000 0.203 58 G C 0.388 175.279 174.900 -0.014 0.000 0.993 58 G CA 0.025 45.118 45.100 -0.012 0.000 0.661 58 G HN 1.531 nan 8.290 nan 0.000 0.518 59 A N 0.269 123.077 122.820 -0.019 0.000 2.531 59 A HA 0.450 4.771 4.320 0.001 0.000 0.236 59 A C 0.505 178.075 177.584 -0.023 0.000 1.062 59 A CA 0.800 52.824 52.037 -0.023 0.000 0.760 59 A CB 0.311 19.292 19.000 -0.032 0.000 0.995 59 A HN 0.557 nan 8.150 nan 0.000 0.501 60 D N 2.593 122.981 120.400 -0.020 0.000 2.344 60 D HA 0.093 4.733 4.640 0.001 0.000 0.253 60 D C 0.957 177.233 176.300 -0.040 0.000 1.255 60 D CA 0.049 54.038 54.000 -0.017 0.000 0.894 60 D CB 0.992 41.792 40.800 0.000 0.000 1.067 60 D HN 0.169 nan 8.370 nan 0.000 0.492 61 V N 4.549 124.440 119.914 -0.037 0.000 2.720 61 V HA -0.138 3.983 4.120 0.001 0.000 0.256 61 V C 0.885 176.945 176.094 -0.058 0.000 1.082 61 V CA 1.391 63.660 62.300 -0.052 0.000 1.101 61 V CB -0.294 31.508 31.823 -0.035 0.000 0.693 61 V HN 0.531 nan 8.190 nan 0.000 0.479 62 N N 0.496 119.178 118.700 -0.031 0.000 2.275 62 N HA 0.311 5.051 4.740 0.001 0.000 0.236 62 N C 0.276 175.797 175.510 0.019 0.000 1.154 62 N CA 0.563 53.610 53.050 -0.006 0.000 0.866 62 N CB 0.691 39.186 38.487 0.013 0.000 1.093 62 N HN 0.456 nan 8.380 nan 0.000 0.515 63 A N 1.096 123.913 122.820 -0.004 0.000 2.531 63 A HA 0.085 4.406 4.320 0.001 0.000 0.236 63 A C 0.440 178.146 177.584 0.203 0.000 1.062 63 A CA 0.481 52.568 52.037 0.084 0.000 0.760 63 A CB 0.387 19.446 19.000 0.098 0.000 0.995 63 A HN 0.116 nan 8.150 nan 0.000 0.501 64 K N 1.572 122.102 120.400 0.218 0.000 2.221 64 K HA 0.347 4.667 4.320 0.001 0.000 0.258 64 K C -0.707 175.974 176.600 0.137 0.000 0.944 64 K CA -0.751 55.659 56.287 0.206 0.000 0.823 64 K CB 1.443 34.007 32.500 0.106 0.000 1.113 64 K HN 0.890 nan 8.250 nan 0.000 0.431 65 D N 1.204 121.614 120.400 0.016 0.000 2.469 65 D HA 0.072 4.713 4.640 0.001 0.000 0.278 65 D C 0.482 176.735 176.300 -0.078 0.000 1.231 65 D CA -0.326 53.582 54.000 -0.155 0.000 1.075 65 D CB 0.563 41.121 40.800 -0.402 0.000 1.121 65 D HN 0.221 nan 8.370 nan 0.000 0.571 66 K N -1.243 119.104 120.400 -0.089 0.000 2.439 66 K HA 0.035 4.355 4.320 0.001 0.000 0.197 66 K C 0.640 177.205 176.600 -0.058 0.000 1.041 66 K CA 0.349 56.600 56.287 -0.059 0.000 0.970 66 K CB -0.088 32.379 32.500 -0.055 0.000 0.773 66 K HN 0.279 nan 8.250 nan 0.000 0.479 67 N N 0.023 118.678 118.700 -0.075 0.000 2.270 67 N HA 0.021 4.761 4.740 0.001 0.000 0.198 67 N C 0.641 176.093 175.510 -0.096 0.000 1.117 67 N CA 0.619 53.621 53.050 -0.080 0.000 0.845 67 N CB 1.174 39.608 38.487 -0.088 0.000 0.980 67 N HN 0.292 nan 8.380 nan 0.000 0.486 68 G N 1.184 109.941 108.800 -0.072 0.000 2.153 68 G HA2 -0.333 3.628 3.960 0.001 0.000 0.252 68 G HA3 -0.333 3.628 3.960 0.001 0.000 0.252 68 G C 0.109 174.941 174.900 -0.112 0.000 0.994 68 G CA 0.014 45.078 45.100 -0.060 0.000 0.698 68 G HN 0.321 nan 8.290 nan 0.000 0.521 69 R N 0.735 121.156 120.500 -0.131 0.000 2.349 69 R HA 0.562 4.903 4.340 0.001 0.000 0.299 69 R C 1.001 177.458 176.300 0.262 0.000 1.027 69 R CA 0.238 56.230 56.100 -0.179 0.000 0.958 69 R CB 0.903 31.093 30.300 -0.184 0.000 1.047 69 R HN 0.363 nan 8.270 nan 0.000 0.468 70 T N -0.540 114.296 114.554 0.470 0.000 2.881 70 T HA 0.260 4.611 4.350 0.001 0.000 0.278 70 T C -1.923 172.878 174.700 0.168 0.000 0.982 70 T CA -1.981 60.299 62.100 0.300 0.000 0.989 70 T CB 1.515 70.507 68.868 0.207 0.000 1.058 70 T HN 0.204 nan 8.240 nan 0.000 0.529 71 P HA -0.067 nan 4.420 nan 0.000 0.216 71 P C 1.666 178.979 177.300 0.021 0.000 1.150 71 P CA 0.365 63.402 63.100 -0.106 0.000 0.843 71 P CB -0.053 31.514 31.700 -0.221 0.000 0.787 72 L N -1.111 120.113 121.223 0.001 0.000 2.046 72 L HA -0.202 4.139 4.340 0.001 0.000 0.208 72 L C 2.324 179.203 176.870 0.016 0.000 1.077 72 L CA 1.997 56.828 54.840 -0.016 0.000 0.747 72 L CB -1.385 40.631 42.059 -0.071 0.000 0.896 72 L HN 0.095 nan 8.230 nan 0.000 0.432 73 H N -0.371 118.729 119.070 0.050 0.000 2.319 73 H HA -0.160 4.396 4.556 0.001 0.000 0.297 73 H C 2.237 177.605 175.328 0.067 0.000 1.097 73 H CA 2.278 58.365 56.048 0.066 0.000 1.285 73 H CB -0.188 29.623 29.762 0.082 0.000 1.368 73 H HN 0.384 nan 8.280 nan 0.000 0.495 74 L N -0.185 121.172 121.223 0.224 0.000 2.109 74 L HA -0.043 4.298 4.340 0.001 0.000 0.207 74 L C 2.934 179.870 176.870 0.110 0.000 1.086 74 L CA 0.737 55.673 54.840 0.160 0.000 0.760 74 L CB -0.526 41.641 42.059 0.181 0.000 0.910 74 L HN 0.177 nan 8.230 nan 0.000 0.437 75 A N 0.440 123.318 122.820 0.097 0.000 1.930 75 A HA -0.103 4.217 4.320 0.001 0.000 0.217 75 A C 2.553 180.131 177.584 -0.009 0.000 1.175 75 A CA 1.655 53.743 52.037 0.085 0.000 0.627 75 A CB -0.521 18.519 19.000 0.067 0.000 0.815 75 A HN 0.378 nan 8.150 nan 0.000 0.443 76 A N -0.337 122.488 122.820 0.008 0.000 1.898 76 A HA -0.124 4.196 4.320 0.001 0.000 0.216 76 A C 2.233 179.830 177.584 0.020 0.000 1.181 76 A CA 1.587 53.619 52.037 -0.007 0.000 0.620 76 A CB -0.499 18.512 19.000 0.017 0.000 0.819 76 A HN 0.527 nan 8.150 nan 0.000 0.442 77 R N -0.063 120.479 120.500 0.071 0.000 2.127 77 R HA -0.104 4.237 4.340 0.001 0.000 0.238 77 R C 1.018 177.375 176.300 0.096 0.000 1.134 77 R CA 1.683 57.855 56.100 0.119 0.000 0.975 77 R CB -0.218 30.145 30.300 0.105 0.000 0.865 77 R HN 0.561 nan 8.270 nan 0.000 0.447 78 N N -0.754 117.867 118.700 -0.131 0.000 2.280 78 N HA 0.034 4.774 4.740 0.001 0.000 0.192 78 N C 0.318 175.242 175.510 -0.977 0.000 1.109 78 N CA 0.825 53.655 53.050 -0.366 0.000 0.855 78 N CB 1.241 39.543 38.487 -0.309 0.000 0.974 78 N HN 0.437 nan 8.380 nan 0.000 0.482 79 G N 1.615 109.772 108.800 -1.071 0.000 2.176 79 G HA2 -0.222 3.739 3.960 0.001 0.000 0.252 79 G HA3 -0.222 3.739 3.960 0.001 0.000 0.252 79 G C -0.382 174.158 174.900 -0.600 0.000 1.024 79 G CA -0.153 44.224 45.100 -1.204 0.000 0.755 79 G HN 0.485 nan 8.290 nan 0.000 0.507 80 H N 0.032 118.961 119.070 -0.236 0.000 3.014 80 H HA 0.303 4.860 4.556 0.001 0.000 0.266 80 H C 1.588 176.856 175.328 -0.100 0.000 1.455 80 H CA -0.194 55.768 56.048 -0.143 0.000 1.402 80 H CB 0.843 30.534 29.762 -0.118 0.000 1.626 80 H HN 0.237 nan 8.280 nan 0.000 0.520 81 L N 2.387 123.614 121.223 0.007 0.000 2.013 81 L HA -0.198 4.143 4.340 0.001 0.000 0.212 81 L C 2.010 178.884 176.870 0.006 0.000 1.073 81 L CA 1.824 56.661 54.840 -0.004 0.000 0.753 81 L CB -0.028 42.027 42.059 -0.007 0.000 0.890 81 L HN 0.420 nan 8.230 nan 0.000 0.432 82 E N -0.663 119.545 120.200 0.012 0.000 2.077 82 E HA -0.173 4.178 4.350 0.001 0.000 0.193 82 E C 2.321 178.921 176.600 -0.000 0.000 0.989 82 E CA 1.596 57.998 56.400 0.003 0.000 0.800 82 E CB -0.615 29.084 29.700 -0.002 0.000 0.746 82 E HN 0.439 nan 8.360 nan 0.000 0.452 83 V N 1.100 121.019 119.914 0.008 0.000 2.358 83 V HA -0.190 3.930 4.120 0.001 0.000 0.246 83 V C 2.587 178.683 176.094 0.003 0.000 1.047 83 V CA 1.115 63.416 62.300 0.002 0.000 1.035 83 V CB -0.449 31.375 31.823 0.003 0.000 0.658 83 V HN 0.051 nan 8.190 nan 0.000 0.452 84 V N -0.189 119.731 119.914 0.009 0.000 2.332 84 V HA -0.308 3.812 4.120 0.001 0.000 0.248 84 V C 2.462 178.549 176.094 -0.012 0.000 1.055 84 V CA 2.121 64.418 62.300 -0.005 0.000 1.038 84 V CB -0.689 31.127 31.823 -0.012 0.000 0.651 84 V HN 0.539 nan 8.190 nan 0.000 0.450 85 K N -0.351 120.043 120.400 -0.010 0.000 2.026 85 K HA -0.176 4.145 4.320 0.001 0.000 0.208 85 K C 2.203 178.794 176.600 -0.015 0.000 1.048 85 K CA 1.732 58.012 56.287 -0.013 0.000 0.929 85 K CB -0.385 32.109 32.500 -0.011 0.000 0.713 85 K HN 0.409 nan 8.250 nan 0.000 0.439 86 L N 1.322 122.537 121.223 -0.013 0.000 2.046 86 L HA -0.200 4.140 4.340 0.001 0.000 0.208 86 L C 2.107 178.967 176.870 -0.018 0.000 1.077 86 L CA 1.276 56.107 54.840 -0.014 0.000 0.747 86 L CB -0.181 41.870 42.059 -0.013 0.000 0.896 86 L HN 0.204 nan 8.230 nan 0.000 0.432 87 L N -0.359 120.853 121.223 -0.019 0.000 2.046 87 L HA -0.271 4.070 4.340 0.001 0.000 0.208 87 L C 2.598 179.454 176.870 -0.025 0.000 1.077 87 L CA 1.282 56.108 54.840 -0.024 0.000 0.747 87 L CB -0.493 41.551 42.059 -0.026 0.000 0.896 87 L HN 0.347 nan 8.230 nan 0.000 0.432 88 L N -0.772 120.437 121.223 -0.024 0.000 2.046 88 L HA -0.186 4.154 4.340 0.001 0.000 0.208 88 L C 2.684 179.541 176.870 -0.022 0.000 1.077 88 L CA 1.001 55.827 54.840 -0.024 0.000 0.747 88 L CB -0.496 41.549 42.059 -0.024 0.000 0.896 88 L HN 0.249 nan 8.230 nan 0.000 0.432 89 E N 0.200 120.387 120.200 -0.020 0.000 2.204 89 E HA -0.120 4.231 4.350 0.001 0.000 0.194 89 E C 1.990 178.579 176.600 -0.018 0.000 0.989 89 E CA 1.157 57.545 56.400 -0.019 0.000 0.824 89 E CB -0.063 29.626 29.700 -0.018 0.000 0.756 89 E HN 0.428 nan 8.360 nan 0.000 0.477 90 A N -0.183 122.625 122.820 -0.019 0.000 2.278 90 A HA 0.342 4.663 4.320 0.001 0.000 0.212 90 A C 1.439 179.012 177.584 -0.018 0.000 1.213 90 A CA 0.863 52.889 52.037 -0.018 0.000 0.840 90 A CB -0.131 18.858 19.000 -0.020 0.000 0.866 90 A HN 0.225 nan 8.150 nan 0.000 0.489 91 G N -1.829 106.960 108.800 -0.018 0.000 2.134 91 G HA2 0.146 4.106 3.960 0.001 0.000 0.209 91 G HA3 0.146 4.106 3.960 0.001 0.000 0.209 91 G C 0.375 175.265 174.900 -0.017 0.000 0.993 91 G CA 0.097 45.188 45.100 -0.015 0.000 0.669 91 G HN 1.554 nan 8.290 nan 0.000 0.519 92 A N 0.077 122.884 122.820 -0.022 0.000 2.498 92 A HA 0.454 4.775 4.320 0.001 0.000 0.239 92 A C 0.569 178.139 177.584 -0.024 0.000 1.068 92 A CA 0.717 52.738 52.037 -0.026 0.000 0.766 92 A CB 0.330 19.308 19.000 -0.036 0.000 1.003 92 A HN 0.559 nan 8.150 nan 0.000 0.497 93 D N 2.561 122.949 120.400 -0.020 0.000 2.344 93 D HA 0.084 4.725 4.640 0.001 0.000 0.253 93 D C 1.026 177.303 176.300 -0.039 0.000 1.255 93 D CA 0.123 54.113 54.000 -0.016 0.000 0.894 93 D CB 0.877 41.679 40.800 0.003 0.000 1.067 93 D HN 0.178 nan 8.370 nan 0.000 0.492 94 V N 4.300 124.195 119.914 -0.033 0.000 2.594 94 V HA -0.202 3.919 4.120 0.001 0.000 0.253 94 V C 1.001 177.068 176.094 -0.045 0.000 1.069 94 V CA 1.781 64.054 62.300 -0.045 0.000 1.082 94 V CB -0.381 31.427 31.823 -0.024 0.000 0.680 94 V HN 0.542 nan 8.190 nan 0.000 0.469 95 N N 0.131 118.821 118.700 -0.017 0.000 2.238 95 N HA 0.404 5.145 4.740 0.001 0.000 0.222 95 N C 0.171 175.700 175.510 0.030 0.000 1.133 95 N CA 0.337 53.394 53.050 0.012 0.000 0.854 95 N CB 0.480 38.983 38.487 0.027 0.000 1.041 95 N HN 0.455 nan 8.380 nan 0.000 0.510 96 A N 1.294 124.119 122.820 0.007 0.000 2.520 96 A HA 0.085 4.405 4.320 0.001 0.000 0.245 96 A C 0.197 177.900 177.584 0.198 0.000 1.072 96 A CA 0.425 52.513 52.037 0.086 0.000 0.761 96 A CB 0.251 19.305 19.000 0.091 0.000 1.004 96 A HN 0.195 nan 8.150 nan 0.000 0.499 97 K N 1.947 122.465 120.400 0.198 0.000 2.206 97 K HA 0.306 4.627 4.320 0.001 0.000 0.264 97 K C -0.505 176.176 176.600 0.135 0.000 0.967 97 K CA -0.732 55.663 56.287 0.181 0.000 0.844 97 K CB 1.307 33.859 32.500 0.086 0.000 1.099 97 K HN 0.906 nan 8.250 nan 0.000 0.441 98 D N 1.931 122.357 120.400 0.044 0.000 2.469 98 D HA -0.018 4.622 4.640 0.001 0.000 0.278 98 D C 0.850 177.110 176.300 -0.066 0.000 1.231 98 D CA -0.286 53.636 54.000 -0.130 0.000 1.075 98 D CB 0.433 41.001 40.800 -0.387 0.000 1.121 98 D HN 0.465 nan 8.370 nan 0.000 0.571 99 K N -1.053 119.299 120.400 -0.081 0.000 2.280 99 K HA -0.092 4.229 4.320 0.001 0.000 0.202 99 K C 0.675 177.248 176.600 -0.045 0.000 1.047 99 K CA 1.040 57.296 56.287 -0.051 0.000 0.942 99 K CB -0.351 32.118 32.500 -0.051 0.000 0.739 99 K HN 0.164 nan 8.250 nan 0.000 0.457 100 N N 0.428 119.095 118.700 -0.055 0.000 2.235 100 N HA 0.065 4.805 4.740 0.001 0.000 0.209 100 N C 0.383 175.853 175.510 -0.066 0.000 1.122 100 N CA 0.779 53.796 53.050 -0.055 0.000 0.845 100 N CB 1.241 39.693 38.487 -0.059 0.000 1.004 100 N HN 0.534 nan 8.380 nan 0.000 0.499 101 G N 1.444 110.214 108.800 -0.051 0.000 2.143 101 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 101 G HA3 -0.309 3.652 3.960 0.001 0.000 0.248 101 G C 0.039 174.885 174.900 -0.089 0.000 0.991 101 G CA -0.121 44.950 45.100 -0.048 0.000 0.689 101 G HN 0.301 nan 8.290 nan 0.000 0.522 102 R N 0.801 121.257 120.500 -0.073 0.000 2.349 102 R HA 0.551 4.892 4.340 0.001 0.000 0.299 102 R C 0.955 177.402 176.300 0.246 0.000 1.027 102 R CA 0.223 56.268 56.100 -0.091 0.000 0.958 102 R CB 0.929 31.189 30.300 -0.067 0.000 1.047 102 R HN 0.375 nan 8.270 nan 0.000 0.468 103 T N -0.527 114.268 114.554 0.402 0.000 2.881 103 T HA 0.244 4.594 4.350 0.001 0.000 0.278 103 T C -1.896 172.916 174.700 0.188 0.000 0.982 103 T CA -1.964 60.315 62.100 0.300 0.000 0.989 103 T CB 1.464 70.473 68.868 0.235 0.000 1.058 103 T HN 0.199 nan 8.240 nan 0.000 0.529 104 P HA -0.076 nan 4.420 nan 0.000 0.216 104 P C 1.710 179.016 177.300 0.011 0.000 1.150 104 P CA 0.381 63.415 63.100 -0.110 0.000 0.843 104 P CB -0.093 31.466 31.700 -0.236 0.000 0.787 105 L N -0.790 120.419 121.223 -0.023 0.000 2.042 105 L HA -0.227 4.114 4.340 0.001 0.000 0.210 105 L C 2.093 178.921 176.870 -0.071 0.000 1.076 105 L CA 2.115 56.911 54.840 -0.073 0.000 0.749 105 L CB -1.446 40.518 42.059 -0.158 0.000 0.893 105 L HN 0.045 nan 8.230 nan 0.000 0.432 106 H N -0.941 118.152 119.070 0.039 0.000 2.353 106 H HA -0.102 4.454 4.556 0.001 0.000 0.300 106 H C 2.158 177.517 175.328 0.051 0.000 1.090 106 H CA 2.106 58.180 56.048 0.044 0.000 1.327 106 H CB -0.201 29.593 29.762 0.054 0.000 1.383 106 H HN 0.320 nan 8.280 nan 0.000 0.508 107 L N -0.387 120.959 121.223 0.205 0.000 2.109 107 L HA -0.057 4.284 4.340 0.001 0.000 0.207 107 L C 2.713 179.656 176.870 0.120 0.000 1.086 107 L CA 0.718 55.651 54.840 0.154 0.000 0.760 107 L CB -0.510 41.658 42.059 0.181 0.000 0.910 107 L HN 0.334 nan 8.230 nan 0.000 0.437 108 A N 0.442 123.330 122.820 0.114 0.000 1.902 108 A HA -0.150 4.170 4.320 0.001 0.000 0.217 108 A C 2.560 180.180 177.584 0.060 0.000 1.181 108 A CA 1.744 53.865 52.037 0.141 0.000 0.623 108 A CB -0.613 18.447 19.000 0.099 0.000 0.818 108 A HN 0.380 nan 8.150 nan 0.000 0.443 109 A N -0.354 122.481 122.820 0.025 0.000 1.902 109 A HA -0.160 4.160 4.320 0.001 0.000 0.217 109 A C 2.229 179.795 177.584 -0.029 0.000 1.181 109 A CA 1.761 53.791 52.037 -0.011 0.000 0.623 109 A CB -0.502 18.487 19.000 -0.018 0.000 0.818 109 A HN 0.538 nan 8.150 nan 0.000 0.443 110 R N -0.007 120.494 120.500 0.001 0.000 2.127 110 R HA -0.095 4.246 4.340 0.001 0.000 0.238 110 R C 0.695 176.953 176.300 -0.070 0.000 1.134 110 R CA 1.647 57.740 56.100 -0.011 0.000 0.975 110 R CB -0.185 30.130 30.300 0.025 0.000 0.865 110 R HN 0.536 nan 8.270 nan 0.000 0.447 111 N N -0.667 117.957 118.700 -0.126 0.000 2.276 111 N HA 0.070 4.811 4.740 0.001 0.000 0.212 111 N C 0.183 175.332 175.510 -0.602 0.000 1.127 111 N CA 0.831 53.707 53.050 -0.289 0.000 0.834 111 N CB 1.459 39.832 38.487 -0.190 0.000 1.014 111 N HN 0.445 nan 8.380 nan 0.000 0.491 112 G N 1.344 109.922 108.800 -0.369 0.000 2.143 112 G HA2 -0.224 3.737 3.960 0.001 0.000 0.248 112 G HA3 -0.224 3.737 3.960 0.001 0.000 0.248 112 G C -0.285 174.453 174.900 -0.270 0.000 0.991 112 G CA -0.185 44.734 45.100 -0.300 0.000 0.689 112 G HN 0.497 nan 8.290 nan 0.000 0.522 113 H N 0.042 119.096 119.070 -0.027 0.000 2.726 113 H HA 0.350 4.906 4.556 0.001 0.000 0.244 113 H C 1.572 176.883 175.328 -0.028 0.000 1.669 113 H CA -0.129 55.898 56.048 -0.034 0.000 1.293 113 H CB 0.696 30.429 29.762 -0.049 0.000 1.640 113 H HN 0.263 nan 8.280 nan 0.000 0.553 114 L N 1.596 122.859 121.223 0.066 0.000 2.046 114 L HA -0.132 4.208 4.340 0.001 0.000 0.208 114 L C 1.901 178.788 176.870 0.029 0.000 1.077 114 L CA 1.732 56.589 54.840 0.030 0.000 0.747 114 L CB 0.105 42.172 42.059 0.013 0.000 0.896 114 L HN 0.273 nan 8.230 nan 0.000 0.432 115 E N -0.567 119.654 120.200 0.036 0.000 2.106 115 E HA -0.132 4.218 4.350 0.001 0.000 0.192 115 E C 2.375 178.983 176.600 0.014 0.000 0.984 115 E CA 1.384 57.796 56.400 0.020 0.000 0.806 115 E CB -0.634 29.076 29.700 0.016 0.000 0.750 115 E HN 0.415 nan 8.360 nan 0.000 0.458 116 V N 0.905 120.833 119.914 0.023 0.000 2.427 116 V HA -0.181 3.939 4.120 0.001 0.000 0.248 116 V C 2.493 178.591 176.094 0.007 0.000 1.051 116 V CA 1.047 63.352 62.300 0.008 0.000 1.048 116 V CB -0.354 31.469 31.823 0.000 0.000 0.666 116 V HN 0.061 nan 8.190 nan 0.000 0.456 117 V N -0.153 119.770 119.914 0.016 0.000 2.295 117 V HA -0.268 3.852 4.120 0.001 0.000 0.246 117 V C 2.459 178.545 176.094 -0.012 0.000 1.049 117 V CA 2.009 64.305 62.300 -0.005 0.000 1.024 117 V CB -0.636 31.183 31.823 -0.008 0.000 0.648 117 V HN 0.546 nan 8.190 nan 0.000 0.447 118 K N -0.409 119.989 120.400 -0.004 0.000 2.057 118 K HA -0.190 4.130 4.320 0.001 0.000 0.207 118 K C 2.117 178.714 176.600 -0.004 0.000 1.049 118 K CA 1.515 57.799 56.287 -0.004 0.000 0.931 118 K CB -0.419 32.081 32.500 0.000 0.000 0.714 118 K HN 0.305 nan 8.250 nan 0.000 0.440 119 L N 1.506 122.726 121.223 -0.005 0.000 2.046 119 L HA -0.127 4.214 4.340 0.001 0.000 0.208 119 L C 1.930 178.794 176.870 -0.010 0.000 1.077 119 L CA 1.467 56.302 54.840 -0.007 0.000 0.747 119 L CB -0.299 41.755 42.059 -0.009 0.000 0.896 119 L HN 0.098 nan 8.230 nan 0.000 0.432 120 L N -1.290 119.924 121.223 -0.015 0.000 2.093 120 L HA -0.207 4.134 4.340 0.001 0.000 0.208 120 L C 2.499 179.359 176.870 -0.017 0.000 1.085 120 L CA 1.023 55.850 54.840 -0.022 0.000 0.755 120 L CB -0.495 41.544 42.059 -0.033 0.000 0.904 120 L HN 0.311 nan 8.230 nan 0.000 0.435 121 L N -0.506 120.707 121.223 -0.017 0.000 2.046 121 L HA -0.228 4.112 4.340 0.001 0.000 0.208 121 L C 2.594 179.471 176.870 0.011 0.000 1.077 121 L CA 1.279 56.113 54.840 -0.010 0.000 0.747 121 L CB -0.385 41.666 42.059 -0.013 0.000 0.896 121 L HN 0.309 nan 8.230 nan 0.000 0.432 122 E N 0.041 120.248 120.200 0.011 0.000 2.051 122 E HA -0.232 4.119 4.350 0.001 0.000 0.192 122 E C 2.065 178.680 176.600 0.025 0.000 0.991 122 E CA 1.210 57.623 56.400 0.022 0.000 0.799 122 E CB -0.025 29.680 29.700 0.008 0.000 0.748 122 E HN 0.476 nan 8.360 nan 0.000 0.449 123 A N -0.216 122.608 122.820 0.008 0.000 2.206 123 A HA 0.079 4.400 4.320 0.001 0.000 0.211 123 A C 1.584 179.178 177.584 0.017 0.000 1.158 123 A CA 1.058 53.096 52.037 0.001 0.000 0.761 123 A CB 0.153 19.145 19.000 -0.012 0.000 0.801 123 A HN 0.296 nan 8.150 nan 0.000 0.473 124 G N -2.030 106.789 108.800 0.031 0.000 4.238 124 G HA2 0.415 4.376 3.960 0.001 0.000 0.292 124 G HA3 0.415 4.376 3.960 0.001 0.000 0.292 124 G C 0.766 175.705 174.900 0.064 0.000 1.036 124 G CA 0.757 45.881 45.100 0.041 0.000 0.812 124 G HN 0.484 nan 8.290 nan 0.000 0.489 125 A N -0.311 122.573 122.820 0.107 0.000 2.123 125 A HA 0.503 4.824 4.320 0.001 0.000 0.214 125 A C 0.614 178.280 177.584 0.136 0.000 1.152 125 A CA 0.462 52.567 52.037 0.113 0.000 0.728 125 A CB -0.044 19.037 19.000 0.135 0.000 0.814 125 A HN 0.322 nan 8.150 nan 0.000 0.464 126 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 126 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 126 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 126 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758