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 2rkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASNAARVVA TAKDFDKVGL GIIGYYLQLY AVELILSEED RSQEMTALAT DATA SEQUENCE ELLDTIEAFK KEIGXXXXXX XXXXXLHVMN TLIHDQEKAK IYMLNFTMSL DATA SEQUENCE YNEKLKQLKD GPWDVMLKRS LWCCIDLFSC ILHLWKENIS ETSTNSLQKR DATA SEQUENCE IKYCKIYLSK LAKGEIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 A N 1.255 124.046 122.820 -0.048 0.000 2.139 2 A HA -0.112 4.205 4.320 -0.004 0.000 0.221 2 A C 1.976 179.520 177.584 -0.067 0.000 1.159 2 A CA 3.027 55.029 52.037 -0.058 0.000 0.662 2 A CB -0.936 18.036 19.000 -0.047 0.000 0.796 2 A HN 0.818 nan 8.150 nan 0.000 0.463 3 S N -0.454 115.208 115.700 -0.064 0.000 2.371 3 S HA -0.112 4.355 4.470 -0.004 0.000 0.221 3 S C 1.814 176.354 174.600 -0.100 0.000 1.036 3 S CA 0.919 59.070 58.200 -0.081 0.000 0.965 3 S CB -0.731 62.422 63.200 -0.078 0.000 0.845 3 S HN 0.660 nan 8.310 nan 0.000 0.475 4 N N 1.991 120.642 118.700 -0.081 0.000 2.069 4 N HA -0.089 4.649 4.740 -0.004 0.000 0.191 4 N C 2.034 177.482 175.510 -0.102 0.000 1.031 4 N CA 1.440 54.446 53.050 -0.073 0.000 0.852 4 N CB -0.397 38.076 38.487 -0.022 0.000 1.018 4 N HN 0.607 nan 8.380 nan 0.000 0.423 5 A N 1.120 123.865 122.820 -0.125 0.000 1.898 5 A HA 0.003 4.320 4.320 -0.004 0.000 0.216 5 A C 2.356 179.861 177.584 -0.130 0.000 1.181 5 A CA 1.692 53.628 52.037 -0.168 0.000 0.620 5 A CB -0.730 18.172 19.000 -0.164 0.000 0.819 5 A HN 0.384 nan 8.150 nan 0.000 0.442 6 A N -0.138 122.621 122.820 -0.103 0.000 1.908 6 A HA -0.215 4.102 4.320 -0.004 0.000 0.218 6 A C 2.257 179.794 177.584 -0.079 0.000 1.181 6 A CA 1.899 53.886 52.037 -0.084 0.000 0.627 6 A CB -0.539 18.415 19.000 -0.077 0.000 0.818 6 A HN 0.585 nan 8.150 nan 0.000 0.445 7 R N -0.461 119.982 120.500 -0.094 0.000 2.073 7 R HA -0.105 4.233 4.340 -0.004 0.000 0.234 7 R C 2.002 178.284 176.300 -0.029 0.000 1.134 7 R CA 1.903 57.952 56.100 -0.084 0.000 0.952 7 R CB -0.530 29.685 30.300 -0.142 0.000 0.850 7 R HN 0.285 nan 8.270 nan 0.000 0.433 8 V N 0.520 120.412 119.914 -0.037 0.000 2.233 8 V HA -0.262 3.856 4.120 -0.004 0.000 0.247 8 V C 2.448 178.525 176.094 -0.028 0.000 1.050 8 V CA 1.938 64.227 62.300 -0.019 0.000 1.010 8 V CB -0.354 31.403 31.823 -0.110 0.000 0.637 8 V HN 0.241 nan 8.190 nan 0.000 0.444 9 V N 0.291 120.165 119.914 -0.066 0.000 2.380 9 V HA -0.312 3.805 4.120 -0.004 0.000 0.251 9 V C 2.654 178.741 176.094 -0.011 0.000 1.063 9 V CA 2.095 64.364 62.300 -0.052 0.000 1.055 9 V CB -1.275 30.507 31.823 -0.067 0.000 0.657 9 V HN 0.585 nan 8.190 nan 0.000 0.455 10 A N -0.064 122.753 122.820 -0.004 0.000 1.877 10 A HA -0.218 4.099 4.320 -0.004 0.000 0.216 10 A C 2.409 180.034 177.584 0.068 0.000 1.186 10 A CA 2.478 54.526 52.037 0.018 0.000 0.620 10 A CB -0.996 18.006 19.000 0.003 0.000 0.822 10 A HN 0.510 nan 8.150 nan 0.000 0.443 11 T N 0.373 114.987 114.554 0.100 0.000 2.867 11 T HA 0.030 4.378 4.350 -0.004 0.000 0.268 11 T C 2.170 177.045 174.700 0.292 0.000 1.057 11 T CA 1.361 63.591 62.100 0.217 0.000 1.136 11 T CB -0.412 68.598 68.868 0.237 0.000 0.874 11 T HN 0.588 nan 8.240 nan 0.000 0.466 12 A N 2.082 124.979 122.820 0.128 0.000 1.877 12 A HA -0.136 4.181 4.320 -0.004 0.000 0.216 12 A C 2.281 179.943 177.584 0.130 0.000 1.186 12 A CA 1.536 53.618 52.037 0.075 0.000 0.620 12 A CB -0.441 18.549 19.000 -0.018 0.000 0.822 12 A HN 0.447 nan 8.150 nan 0.000 0.443 13 K N -0.581 119.873 120.400 0.091 0.000 2.097 13 K HA -0.156 4.162 4.320 -0.004 0.000 0.206 13 K C 1.569 178.228 176.600 0.099 0.000 1.049 13 K CA 1.540 57.872 56.287 0.076 0.000 0.933 13 K CB -0.268 32.258 32.500 0.043 0.000 0.717 13 K HN 0.405 nan 8.250 nan 0.000 0.442 14 D N 0.266 120.741 120.400 0.124 0.000 2.117 14 D HA -0.116 4.521 4.640 -0.004 0.000 0.197 14 D C 1.503 177.839 176.300 0.060 0.000 0.987 14 D CA 1.048 55.092 54.000 0.074 0.000 0.829 14 D CB -0.144 40.690 40.800 0.057 0.000 0.961 14 D HN 0.056 nan 8.370 nan 0.000 0.460 15 F N 1.004 120.966 119.950 0.020 0.000 2.269 15 F HA -0.097 4.427 4.527 -0.005 0.000 0.301 15 F C 2.101 177.907 175.800 0.010 0.000 1.082 15 F CA 0.879 58.886 58.000 0.013 0.000 1.360 15 F CB -0.009 38.983 39.000 -0.013 0.000 1.041 15 F HN -0.058 nan 8.300 nan 0.000 0.512 16 D N -0.172 120.338 120.400 0.183 0.000 2.110 16 D HA -0.150 4.487 4.640 -0.004 0.000 0.202 16 D C 2.156 178.505 176.300 0.082 0.000 0.975 16 D CA 0.863 54.936 54.000 0.121 0.000 0.839 16 D CB -0.365 40.494 40.800 0.097 0.000 0.996 16 D HN 0.203 nan 8.370 nan 0.000 0.464 17 K N 1.032 121.468 120.400 0.060 0.000 2.281 17 K HA -0.110 4.207 4.320 -0.004 0.000 0.203 17 K C 1.749 178.360 176.600 0.018 0.000 1.046 17 K CA 0.597 56.904 56.287 0.034 0.000 0.938 17 K CB 0.150 32.663 32.500 0.022 0.000 0.737 17 K HN -0.061 nan 8.250 nan 0.000 0.458 18 V N -0.385 119.534 119.914 0.008 0.000 3.590 18 V HA 0.180 4.298 4.120 -0.004 0.000 0.265 18 V C 0.499 176.605 176.094 0.020 0.000 1.239 18 V CA 1.023 63.316 62.300 -0.012 0.000 1.117 18 V CB 0.280 32.056 31.823 -0.078 0.000 0.818 18 V HN 0.584 nan 8.190 nan 0.000 0.451 19 G N 0.798 109.628 108.800 0.051 0.000 2.270 19 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.224 19 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.224 19 G C 0.002 174.961 174.900 0.098 0.000 1.079 19 G CA 0.198 45.341 45.100 0.071 0.000 0.807 19 G HN 0.488 nan 8.290 nan 0.000 0.492 20 L N 0.365 121.666 121.223 0.130 0.000 3.288 20 L HA 0.323 4.660 4.340 -0.004 0.000 0.293 20 L C 2.333 179.288 176.870 0.142 0.000 1.294 20 L CA 0.071 55.001 54.840 0.149 0.000 1.006 20 L CB 0.168 42.352 42.059 0.208 0.000 1.407 20 L HN 0.359 nan 8.230 nan 0.000 0.592 21 G N 1.192 110.085 108.800 0.155 0.000 2.803 21 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.227 21 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.227 21 G C 1.349 176.229 174.900 -0.033 0.000 1.129 21 G CA 1.509 46.709 45.100 0.166 0.000 0.755 21 G HN 0.410 nan 8.290 nan 0.000 0.634 22 I N 0.680 121.307 120.570 0.095 0.000 2.226 22 I HA -0.147 4.020 4.170 -0.004 0.000 0.245 22 I C 2.667 178.847 176.117 0.106 0.000 1.100 22 I CA 0.612 61.945 61.300 0.055 0.000 1.374 22 I CB -0.252 37.877 38.000 0.215 0.000 1.057 22 I HN 0.140 nan 8.210 nan 0.000 0.413 23 I N 0.949 121.557 120.570 0.062 0.000 2.113 23 I HA -0.209 3.959 4.170 -0.004 0.000 0.238 23 I C 2.757 178.779 176.117 -0.159 0.000 1.070 23 I CA 2.010 63.250 61.300 -0.101 0.000 1.332 23 I CB -2.147 35.601 38.000 -0.420 0.000 1.044 23 I HN 0.231 nan 8.210 nan 0.000 0.402 24 G N -0.337 108.376 108.800 -0.144 0.000 2.462 24 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.220 24 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.220 24 G C 1.690 176.486 174.900 -0.173 0.000 1.121 24 G CA 0.776 45.800 45.100 -0.127 0.000 0.758 24 G HN 0.409 nan 8.290 nan 0.000 0.559 25 Y N 0.624 120.649 120.300 -0.458 0.000 2.070 25 Y HA -0.181 4.366 4.550 -0.003 0.000 0.279 25 Y C 2.541 178.161 175.900 -0.467 0.000 1.134 25 Y CA 1.556 59.234 58.100 -0.704 0.000 1.113 25 Y CB -0.636 37.074 38.460 -1.250 0.000 0.981 25 Y HN 0.281 nan 8.280 nan 0.000 0.487 26 Y N -0.130 120.008 120.300 -0.269 0.000 2.274 26 Y HA -0.229 4.319 4.550 -0.004 0.000 0.290 26 Y C 2.523 178.278 175.900 -0.242 0.000 1.145 26 Y CA 1.119 59.039 58.100 -0.300 0.000 1.203 26 Y CB -0.326 38.117 38.460 -0.027 0.000 0.984 26 Y HN 0.176 nan 8.280 nan 0.000 0.533 27 L N -0.333 120.853 121.223 -0.063 0.000 2.083 27 L HA -0.285 4.053 4.340 -0.004 0.000 0.209 27 L C 2.272 179.097 176.870 -0.074 0.000 1.083 27 L CA 1.459 56.276 54.840 -0.037 0.000 0.752 27 L CB -0.419 41.566 42.059 -0.124 0.000 0.899 27 L HN 0.354 nan 8.230 nan 0.000 0.433 28 Q N -0.795 118.901 119.800 -0.173 0.000 2.049 28 Q HA -0.222 4.116 4.340 -0.004 0.000 0.198 28 Q C 2.186 178.050 176.000 -0.225 0.000 0.971 28 Q CA 1.081 56.767 55.803 -0.195 0.000 0.833 28 Q CB -0.187 28.427 28.738 -0.206 0.000 0.896 28 Q HN 0.265 nan 8.270 nan 0.000 0.434 29 L N 0.196 121.232 121.223 -0.312 0.000 2.081 29 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 29 L C 2.165 178.926 176.870 -0.182 0.000 1.080 29 L CA 1.776 56.442 54.840 -0.291 0.000 0.754 29 L CB -0.777 41.036 42.059 -0.410 0.000 0.893 29 L HN 0.285 nan 8.230 nan 0.000 0.433 30 Y N 0.208 120.327 120.300 -0.301 0.000 2.089 30 Y HA -0.187 4.360 4.550 -0.005 0.000 0.282 30 Y C 2.412 178.118 175.900 -0.323 0.000 1.139 30 Y CA 1.599 59.489 58.100 -0.351 0.000 1.123 30 Y CB -1.080 37.203 38.460 -0.296 0.000 0.980 30 Y HN 0.180 nan 8.280 nan 0.000 0.493 31 A N -0.087 122.446 122.820 -0.479 0.000 1.948 31 A HA -0.197 4.120 4.320 -0.004 0.000 0.220 31 A C 2.382 179.769 177.584 -0.328 0.000 1.177 31 A CA 2.442 54.192 52.037 -0.479 0.000 0.636 31 A CB -1.427 17.394 19.000 -0.299 0.000 0.815 31 A HN 0.387 nan 8.150 nan 0.000 0.449 32 V N 0.249 120.015 119.914 -0.245 0.000 2.261 32 V HA -0.281 3.836 4.120 -0.004 0.000 0.246 32 V C 2.364 178.360 176.094 -0.162 0.000 1.047 32 V CA 2.218 64.414 62.300 -0.172 0.000 1.015 32 V CB -1.008 30.732 31.823 -0.139 0.000 0.642 32 V HN 0.649 nan 8.190 nan 0.000 0.446 33 E N -0.112 119.979 120.200 -0.182 0.000 2.160 33 E HA -0.236 4.111 4.350 -0.004 0.000 0.195 33 E C 2.140 178.662 176.600 -0.129 0.000 0.991 33 E CA 1.088 57.420 56.400 -0.112 0.000 0.810 33 E CB -0.246 29.408 29.700 -0.078 0.000 0.742 33 E HN 0.358 nan 8.360 nan 0.000 0.466 34 L N 0.867 121.916 121.223 -0.290 0.000 2.056 34 L HA -0.140 4.197 4.340 -0.004 0.000 0.207 34 L C 2.122 178.913 176.870 -0.132 0.000 1.078 34 L CA 1.408 56.102 54.840 -0.244 0.000 0.749 34 L CB -0.186 41.607 42.059 -0.444 0.000 0.901 34 L HN 0.099 nan 8.230 nan 0.000 0.433 35 I N -1.459 119.029 120.570 -0.137 0.000 2.277 35 I HA -0.261 3.906 4.170 -0.004 0.000 0.243 35 I C 1.904 177.988 176.117 -0.054 0.000 1.094 35 I CA 0.915 62.161 61.300 -0.090 0.000 1.393 35 I CB -0.170 37.774 38.000 -0.094 0.000 1.078 35 I HN 0.117 nan 8.210 nan 0.000 0.417 36 L N 0.608 121.802 121.223 -0.049 0.000 2.622 36 L HA -0.069 4.268 4.340 -0.004 0.000 0.233 36 L C 2.318 179.186 176.870 -0.004 0.000 1.156 36 L CA 0.635 55.461 54.840 -0.024 0.000 0.866 36 L CB -0.519 41.526 42.059 -0.022 0.000 0.980 36 L HN 0.333 nan 8.230 nan 0.000 0.448 37 S N -2.385 113.316 115.700 0.002 0.000 2.503 37 S HA 0.064 4.532 4.470 -0.004 0.000 0.217 37 S C 0.820 175.428 174.600 0.013 0.000 0.999 37 S CA -0.221 57.995 58.200 0.026 0.000 0.914 37 S CB 0.105 63.346 63.200 0.068 0.000 0.782 37 S HN 0.209 nan 8.310 nan 0.000 0.520 38 E N 2.136 122.335 120.200 -0.001 0.000 2.105 38 E HA 0.205 4.553 4.350 -0.004 0.000 0.285 38 E C 0.083 176.681 176.600 -0.005 0.000 1.055 38 E CA -0.043 56.355 56.400 -0.003 0.000 0.843 38 E CB 1.045 30.738 29.700 -0.012 0.000 1.067 38 E HN 0.578 nan 8.360 nan 0.000 0.398 39 E N 1.382 121.582 120.200 -0.001 0.000 2.463 39 E HA -0.122 4.226 4.350 -0.004 0.000 0.201 39 E C -0.216 176.382 176.600 -0.004 0.000 1.045 39 E CA 0.683 57.082 56.400 -0.001 0.000 0.872 39 E CB 0.230 29.931 29.700 0.001 0.000 0.797 39 E HN 0.346 nan 8.360 nan 0.000 0.538 40 D N 1.275 121.672 120.400 -0.005 0.000 3.035 40 D HA 0.093 4.730 4.640 -0.004 0.000 0.290 40 D C -0.002 176.291 176.300 -0.010 0.000 1.360 40 D CA -0.145 53.851 54.000 -0.007 0.000 0.862 40 D CB 0.210 41.007 40.800 -0.006 0.000 1.078 40 D HN 0.004 nan 8.370 nan 0.000 0.487 41 R N 1.109 121.602 120.500 -0.012 0.000 2.758 41 R HA 0.131 4.468 4.340 -0.004 0.000 0.263 41 R C 0.684 176.975 176.300 -0.015 0.000 1.010 41 R CA 0.548 56.639 56.100 -0.016 0.000 1.114 41 R CB 0.465 30.755 30.300 -0.016 0.000 0.985 41 R HN 0.218 nan 8.270 nan 0.000 0.439 42 S N 0.150 115.839 115.700 -0.018 0.000 2.542 42 S HA 0.143 4.610 4.470 -0.004 0.000 0.293 42 S C 0.733 175.322 174.600 -0.018 0.000 1.089 42 S CA -1.059 57.131 58.200 -0.017 0.000 0.961 42 S CB 2.259 65.448 63.200 -0.018 0.000 1.062 42 S HN 0.647 nan 8.310 nan 0.000 0.483 43 Q N 1.179 120.970 119.800 -0.015 0.000 2.124 43 Q HA -0.328 4.009 4.340 -0.004 0.000 0.215 43 Q C 1.828 177.818 176.000 -0.018 0.000 1.015 43 Q CA 2.517 58.311 55.803 -0.015 0.000 0.890 43 Q CB -0.417 28.314 28.738 -0.013 0.000 0.966 43 Q HN 0.952 nan 8.270 nan 0.000 0.412 44 E N -0.271 119.917 120.200 -0.020 0.000 2.058 44 E HA -0.223 4.124 4.350 -0.004 0.000 0.194 44 E C 1.970 178.553 176.600 -0.028 0.000 0.997 44 E CA 1.252 57.639 56.400 -0.023 0.000 0.801 44 E CB 0.091 29.777 29.700 -0.024 0.000 0.746 44 E HN 0.285 nan 8.360 nan 0.000 0.450 45 M N 0.222 119.803 119.600 -0.031 0.000 2.175 45 M HA -0.084 4.393 4.480 -0.004 0.000 0.264 45 M C 2.329 178.607 176.300 -0.037 0.000 1.063 45 M CA 1.352 56.629 55.300 -0.039 0.000 1.119 45 M CB -0.995 31.581 32.600 -0.040 0.000 1.377 45 M HN 0.121 nan 8.290 nan 0.000 0.415 46 T N 1.301 115.838 114.554 -0.029 0.000 2.720 46 T HA -0.084 4.263 4.350 -0.004 0.000 0.268 46 T C 1.879 176.564 174.700 -0.024 0.000 1.037 46 T CA 1.653 63.738 62.100 -0.025 0.000 1.144 46 T CB -0.292 68.565 68.868 -0.019 0.000 0.864 46 T HN 0.487 nan 8.240 nan 0.000 0.444 47 A N 0.958 123.764 122.820 -0.023 0.000 1.969 47 A HA 0.034 4.352 4.320 -0.004 0.000 0.218 47 A C 2.190 179.759 177.584 -0.026 0.000 1.169 47 A CA 0.958 52.983 52.037 -0.021 0.000 0.635 47 A CB -0.641 18.348 19.000 -0.019 0.000 0.810 47 A HN 0.370 nan 8.150 nan 0.000 0.445 48 L N -0.217 120.986 121.223 -0.033 0.000 2.027 48 L HA -0.020 4.317 4.340 -0.004 0.000 0.206 48 L C 2.767 179.609 176.870 -0.047 0.000 1.074 48 L CA 1.989 56.804 54.840 -0.042 0.000 0.745 48 L CB -1.133 40.895 42.059 -0.052 0.000 0.898 48 L HN 0.363 nan 8.230 nan 0.000 0.433 49 A N -1.447 121.344 122.820 -0.048 0.000 1.884 49 A HA -0.294 4.024 4.320 -0.004 0.000 0.219 49 A C 2.281 179.841 177.584 -0.039 0.000 1.197 49 A CA 2.752 54.758 52.037 -0.050 0.000 0.637 49 A CB -1.344 17.630 19.000 -0.043 0.000 0.827 49 A HN 0.508 nan 8.150 nan 0.000 0.450 50 T N -0.768 113.769 114.554 -0.028 0.000 2.684 50 T HA -0.178 4.169 4.350 -0.004 0.000 0.267 50 T C 1.877 176.567 174.700 -0.016 0.000 1.036 50 T CA 1.672 63.761 62.100 -0.018 0.000 1.148 50 T CB -0.272 68.588 68.868 -0.013 0.000 0.863 50 T HN 0.710 nan 8.240 nan 0.000 0.436 51 E N 0.451 120.640 120.200 -0.019 0.000 2.077 51 E HA -0.100 4.247 4.350 -0.004 0.000 0.193 51 E C 2.183 178.772 176.600 -0.019 0.000 0.989 51 E CA 0.850 57.241 56.400 -0.016 0.000 0.800 51 E CB -0.216 29.473 29.700 -0.019 0.000 0.746 51 E HN 0.411 nan 8.360 nan 0.000 0.452 52 L N 0.388 121.590 121.223 -0.035 0.000 1.994 52 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 52 L C 2.585 179.431 176.870 -0.040 0.000 1.071 52 L CA 1.037 55.847 54.840 -0.050 0.000 0.745 52 L CB -0.337 41.675 42.059 -0.079 0.000 0.892 52 L HN 0.265 nan 8.230 nan 0.000 0.431 53 L N -0.643 120.560 121.223 -0.034 0.000 2.079 53 L HA -0.262 4.075 4.340 -0.004 0.000 0.210 53 L C 2.377 179.254 176.870 0.011 0.000 1.081 53 L CA 1.151 55.981 54.840 -0.017 0.000 0.752 53 L CB -0.614 41.437 42.059 -0.013 0.000 0.896 53 L HN 0.394 nan 8.230 nan 0.000 0.433 54 D N -0.336 120.070 120.400 0.010 0.000 2.084 54 D HA -0.160 4.477 4.640 -0.004 0.000 0.194 54 D C 1.944 178.268 176.300 0.041 0.000 0.990 54 D CA 1.963 55.976 54.000 0.022 0.000 0.826 54 D CB 0.170 40.978 40.800 0.014 0.000 0.971 54 D HN 0.248 nan 8.370 nan 0.000 0.453 55 T N 1.183 115.759 114.554 0.037 0.000 2.708 55 T HA -0.102 4.246 4.350 -0.004 0.000 0.266 55 T C 2.289 177.060 174.700 0.117 0.000 1.037 55 T CA 0.875 63.013 62.100 0.064 0.000 1.146 55 T CB -0.261 68.631 68.868 0.040 0.000 0.865 55 T HN 0.184 nan 8.240 nan 0.000 0.435 56 I N 0.984 121.605 120.570 0.085 0.000 2.113 56 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 56 I C 2.822 179.093 176.117 0.257 0.000 1.064 56 I CA 1.740 63.130 61.300 0.150 0.000 1.320 56 I CB -0.353 37.646 38.000 -0.002 0.000 1.028 56 I HN 0.350 nan 8.210 nan 0.000 0.406 57 E N 0.758 121.047 120.200 0.148 0.000 2.038 57 E HA -0.271 4.076 4.350 -0.004 0.000 0.195 57 E C 2.251 178.921 176.600 0.116 0.000 1.000 57 E CA 1.459 57.936 56.400 0.129 0.000 0.803 57 E CB -0.116 29.630 29.700 0.077 0.000 0.750 57 E HN 0.494 nan 8.360 nan 0.000 0.448 58 A N 0.564 123.444 122.820 0.100 0.000 1.892 58 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 58 A C 2.061 179.677 177.584 0.052 0.000 1.188 58 A CA 1.686 53.761 52.037 0.063 0.000 0.631 58 A CB -1.048 17.989 19.000 0.063 0.000 0.822 58 A HN 0.533 nan 8.150 nan 0.000 0.447 59 F N 0.379 120.313 119.950 -0.027 0.000 2.075 59 F HA -0.175 4.351 4.527 -0.002 0.000 0.297 59 F C 2.307 177.984 175.800 -0.205 0.000 1.113 59 F CA 2.398 60.334 58.000 -0.107 0.000 1.218 59 F CB -0.125 38.819 39.000 -0.093 0.000 0.984 59 F HN 0.205 nan 8.300 nan 0.000 0.472 60 K N 0.596 121.042 120.400 0.078 0.000 2.097 60 K HA -0.240 4.078 4.320 -0.004 0.000 0.205 60 K C 2.318 178.857 176.600 -0.101 0.000 1.050 60 K CA 1.546 57.791 56.287 -0.070 0.000 0.938 60 K CB -0.256 32.284 32.500 0.068 0.000 0.718 60 K HN 0.254 nan 8.250 nan 0.000 0.442 61 K N 0.849 121.224 120.400 -0.043 0.000 2.032 61 K HA -0.173 4.144 4.320 -0.004 0.000 0.209 61 K C 1.649 178.181 176.600 -0.112 0.000 1.048 61 K CA 1.511 57.774 56.287 -0.041 0.000 0.927 61 K CB 0.017 32.507 32.500 -0.016 0.000 0.712 61 K HN 0.063 nan 8.250 nan 0.000 0.441 62 E N 0.176 120.259 120.200 -0.194 0.000 2.526 62 E HA -0.066 4.281 4.350 -0.004 0.000 0.198 62 E C 0.694 177.093 176.600 -0.336 0.000 1.091 62 E CA 0.533 56.783 56.400 -0.249 0.000 0.880 62 E CB 0.234 29.772 29.700 -0.270 0.000 0.873 62 E HN 0.419 nan 8.360 nan 0.000 0.527 63 I N -1.995 118.380 120.570 -0.324 0.000 4.779 63 I HA 0.121 4.289 4.170 -0.004 0.000 0.339 63 I C 1.168 177.192 176.117 -0.154 0.000 1.293 63 I CA -0.048 61.056 61.300 -0.328 0.000 1.324 63 I CB 0.912 38.637 38.000 -0.458 0.000 1.424 63 I HN -0.093 nan 8.210 nan 0.000 0.489 77 H N 0.305 119.347 119.070 -0.046 0.000 2.547 77 H HA 0.282 4.835 4.556 -0.005 0.000 0.266 77 H C 1.662 176.978 175.328 -0.020 0.000 0.988 77 H CA 1.261 57.292 56.048 -0.028 0.000 1.147 77 H CB 0.685 30.436 29.762 -0.020 0.000 1.365 77 H HN 0.269 nan 8.280 nan 0.000 0.589 78 V N 0.323 120.280 119.914 0.070 0.000 2.649 78 V HA -0.133 3.984 4.120 -0.004 0.000 0.248 78 V C 2.172 178.267 176.094 0.002 0.000 1.054 78 V CA 0.876 63.196 62.300 0.034 0.000 1.073 78 V CB -0.076 31.758 31.823 0.018 0.000 0.699 78 V HN 0.290 nan 8.190 nan 0.000 0.463 79 M N 1.499 121.081 119.600 -0.030 0.000 2.510 79 M HA 0.070 4.547 4.480 -0.004 0.000 0.256 79 M C 2.146 178.414 176.300 -0.053 0.000 1.132 79 M CA 0.458 55.722 55.300 -0.060 0.000 1.105 79 M CB -1.334 31.210 32.600 -0.093 0.000 1.375 79 M HN 0.667 nan 8.290 nan 0.000 0.477 80 N N 1.004 119.682 118.700 -0.036 0.000 2.139 80 N HA -0.259 4.478 4.740 -0.004 0.000 0.199 80 N C 1.079 176.600 175.510 0.018 0.000 1.003 80 N CA 2.597 55.635 53.050 -0.019 0.000 0.892 80 N CB -1.508 37.061 38.487 0.136 0.000 1.039 80 N HN 0.428 nan 8.380 nan 0.000 0.461 81 T N 0.358 114.952 114.554 0.067 0.000 2.822 81 T HA -0.073 4.274 4.350 -0.004 0.000 0.270 81 T C 2.042 176.776 174.700 0.057 0.000 1.064 81 T CA 1.076 63.227 62.100 0.084 0.000 1.131 81 T CB -0.419 68.478 68.868 0.048 0.000 0.858 81 T HN 0.240 nan 8.240 nan 0.000 0.483 82 L N -0.417 120.814 121.223 0.013 0.000 2.554 82 L HA 0.292 4.629 4.340 -0.004 0.000 0.226 82 L C 1.925 178.900 176.870 0.176 0.000 1.137 82 L CA 0.622 55.491 54.840 0.049 0.000 0.863 82 L CB -0.222 41.812 42.059 -0.042 0.000 0.985 82 L HN 0.335 nan 8.230 nan 0.000 0.451 83 I N -2.536 118.060 120.570 0.044 0.000 4.312 83 I HA -0.017 4.150 4.170 -0.004 0.000 0.324 83 I C 1.957 178.059 176.117 -0.025 0.000 1.298 83 I CA 0.025 61.328 61.300 0.005 0.000 1.231 83 I CB 0.139 37.944 38.000 -0.325 0.000 1.152 83 I HN 0.191 nan 8.210 nan 0.000 0.421 84 H N -0.217 118.946 119.070 0.154 0.000 2.516 84 H HA 0.166 4.720 4.556 -0.003 0.000 0.284 84 H C 0.284 175.691 175.328 0.130 0.000 0.999 84 H CA 0.502 56.629 56.048 0.133 0.000 1.303 84 H CB 0.443 30.253 29.762 0.079 0.000 1.452 84 H HN 0.065 nan 8.280 nan 0.000 0.530 85 D N 1.965 122.488 120.400 0.204 0.000 2.485 85 D HA 0.032 4.669 4.640 -0.004 0.000 0.221 85 D C 0.833 177.182 176.300 0.081 0.000 1.112 85 D CA -0.193 53.881 54.000 0.123 0.000 0.911 85 D CB 0.825 41.667 40.800 0.071 0.000 1.019 85 D HN 0.007 nan 8.370 nan 0.000 0.516 86 Q N 1.926 121.796 119.800 0.117 0.000 2.297 86 Q HA -0.199 4.138 4.340 -0.004 0.000 0.208 86 Q C 1.391 177.225 176.000 -0.276 0.000 0.981 86 Q CA 0.937 56.777 55.803 0.062 0.000 0.876 86 Q CB 0.127 29.038 28.738 0.289 0.000 0.921 86 Q HN 0.629 nan 8.270 nan 0.000 0.446 87 E N 1.373 121.479 120.200 -0.157 0.000 2.015 87 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 87 E C 1.588 178.048 176.600 -0.233 0.000 0.991 87 E CA 1.454 57.737 56.400 -0.195 0.000 0.802 87 E CB 0.048 29.699 29.700 -0.082 0.000 0.759 87 E HN 0.230 nan 8.360 nan 0.000 0.447 88 K N 0.098 120.415 120.400 -0.138 0.000 2.097 88 K HA 0.008 4.326 4.320 -0.004 0.000 0.205 88 K C 2.207 178.726 176.600 -0.134 0.000 1.050 88 K CA 0.954 57.183 56.287 -0.097 0.000 0.938 88 K CB -0.174 32.306 32.500 -0.033 0.000 0.718 88 K HN 0.230 nan 8.250 nan 0.000 0.442 89 A N 2.246 124.946 122.820 -0.201 0.000 1.902 89 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 89 A C 2.130 179.313 177.584 -0.668 0.000 1.181 89 A CA 1.459 53.339 52.037 -0.261 0.000 0.623 89 A CB -0.337 18.546 19.000 -0.194 0.000 0.818 89 A HN 0.089 nan 8.150 nan 0.000 0.443 90 K N 0.259 119.963 120.400 -1.160 0.000 2.026 90 K HA -0.103 4.215 4.320 -0.004 0.000 0.208 90 K C 1.851 178.126 176.600 -0.541 0.000 1.048 90 K CA 1.806 57.264 56.287 -1.382 0.000 0.929 90 K CB -0.454 31.258 32.500 -1.312 0.000 0.713 90 K HN 0.544 nan 8.250 nan 0.000 0.439 91 I N 0.234 120.607 120.570 -0.330 0.000 2.252 91 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 91 I C 2.484 178.573 176.117 -0.047 0.000 1.102 91 I CA 1.127 62.343 61.300 -0.141 0.000 1.385 91 I CB -0.432 37.517 38.000 -0.086 0.000 1.064 91 I HN 0.162 nan 8.210 nan 0.000 0.414 92 Y N 1.344 121.567 120.300 -0.128 0.000 2.181 92 Y HA -0.296 4.252 4.550 -0.003 0.000 0.288 92 Y C 2.554 178.458 175.900 0.008 0.000 1.146 92 Y CA 1.740 59.819 58.100 -0.034 0.000 1.164 92 Y CB -0.271 38.179 38.460 -0.017 0.000 0.982 92 Y HN 0.049 nan 8.280 nan 0.000 0.515 93 M N -0.696 118.820 119.600 -0.140 0.000 2.117 93 M HA -0.153 4.325 4.480 -0.004 0.000 0.262 93 M C 1.935 178.185 176.300 -0.084 0.000 1.065 93 M CA 1.551 56.766 55.300 -0.142 0.000 1.114 93 M CB -0.580 32.002 32.600 -0.030 0.000 1.361 93 M HN 0.383 nan 8.290 nan 0.000 0.408 94 L N 0.463 121.640 121.223 -0.077 0.000 2.056 94 L HA -0.176 4.162 4.340 -0.004 0.000 0.207 94 L C 2.036 178.894 176.870 -0.020 0.000 1.078 94 L CA 1.843 56.672 54.840 -0.018 0.000 0.749 94 L CB -1.199 40.850 42.059 -0.016 0.000 0.901 94 L HN 0.402 nan 8.230 nan 0.000 0.433 95 N N -1.118 117.554 118.700 -0.047 0.000 2.120 95 N HA -0.234 4.503 4.740 -0.004 0.000 0.188 95 N C 1.905 177.377 175.510 -0.064 0.000 1.024 95 N CA 1.630 54.657 53.050 -0.038 0.000 0.852 95 N CB -0.302 38.176 38.487 -0.015 0.000 1.003 95 N HN 0.398 nan 8.380 nan 0.000 0.424 96 F N 2.107 121.899 119.950 -0.263 0.000 2.084 96 F HA -0.133 4.392 4.527 -0.003 0.000 0.296 96 F C 2.386 178.100 175.800 -0.145 0.000 1.111 96 F CA 1.350 59.209 58.000 -0.236 0.000 1.224 96 F CB -0.741 38.030 39.000 -0.380 0.000 0.991 96 F HN -0.107 nan 8.300 nan 0.000 0.471 97 T N 0.953 115.503 114.554 -0.006 0.000 2.759 97 T HA -0.265 4.082 4.350 -0.004 0.000 0.269 97 T C 1.793 176.345 174.700 -0.247 0.000 1.042 97 T CA 1.842 63.825 62.100 -0.196 0.000 1.140 97 T CB -0.352 68.318 68.868 -0.330 0.000 0.864 97 T HN 0.223 nan 8.240 nan 0.000 0.455 98 M N 1.266 120.808 119.600 -0.096 0.000 2.132 98 M HA 0.022 4.500 4.480 -0.004 0.000 0.263 98 M C 2.399 178.700 176.300 0.002 0.000 1.065 98 M CA 1.276 56.613 55.300 0.063 0.000 1.122 98 M CB -0.665 31.984 32.600 0.082 0.000 1.365 98 M HN 0.042 nan 8.290 nan 0.000 0.411 99 S N 0.335 115.958 115.700 -0.127 0.000 2.382 99 S HA -0.115 4.352 4.470 -0.004 0.000 0.228 99 S C 1.692 176.177 174.600 -0.191 0.000 1.027 99 S CA 1.401 59.509 58.200 -0.154 0.000 0.991 99 S CB -0.641 62.443 63.200 -0.195 0.000 0.823 99 S HN 0.535 nan 8.310 nan 0.000 0.469 100 L N 0.787 121.833 121.223 -0.295 0.000 2.005 100 L HA -0.016 4.321 4.340 -0.004 0.000 0.207 100 L C 1.986 178.801 176.870 -0.092 0.000 1.072 100 L CA 1.780 56.475 54.840 -0.242 0.000 0.744 100 L CB -1.238 40.626 42.059 -0.325 0.000 0.895 100 L HN 0.303 nan 8.230 nan 0.000 0.433 101 Y N 1.119 121.334 120.300 -0.142 0.000 2.053 101 Y HA -0.323 4.224 4.550 -0.004 0.000 0.277 101 Y C 2.509 178.385 175.900 -0.040 0.000 1.159 101 Y CA 2.368 60.452 58.100 -0.027 0.000 1.125 101 Y CB -0.685 37.862 38.460 0.144 0.000 0.969 101 Y HN 0.381 nan 8.280 nan 0.000 0.492 102 N N 0.474 119.105 118.700 -0.114 0.000 2.205 102 N HA -0.209 4.528 4.740 -0.004 0.000 0.186 102 N C 1.926 177.308 175.510 -0.214 0.000 1.015 102 N CA 1.515 54.441 53.050 -0.206 0.000 0.862 102 N CB -0.490 37.957 38.487 -0.067 0.000 0.986 102 N HN 0.604 nan 8.380 nan 0.000 0.429 103 E N 1.143 121.242 120.200 -0.168 0.000 2.106 103 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 103 E C 1.019 177.512 176.600 -0.178 0.000 0.984 103 E CA 0.872 57.181 56.400 -0.152 0.000 0.806 103 E CB 0.228 29.850 29.700 -0.131 0.000 0.750 103 E HN 0.126 nan 8.360 nan 0.000 0.458 104 K N 0.548 120.827 120.400 -0.201 0.000 2.288 104 K HA -0.005 4.312 4.320 -0.004 0.000 0.201 104 K C 2.266 178.714 176.600 -0.252 0.000 1.048 104 K CA 0.221 56.389 56.287 -0.197 0.000 0.956 104 K CB -0.159 32.257 32.500 -0.139 0.000 0.746 104 K HN 0.271 nan 8.250 nan 0.000 0.461 105 L N 0.675 121.687 121.223 -0.353 0.000 2.027 105 L HA -0.163 4.174 4.340 -0.004 0.000 0.206 105 L C 2.341 179.080 176.870 -0.219 0.000 1.074 105 L CA 1.349 55.983 54.840 -0.343 0.000 0.745 105 L CB -0.310 41.482 42.059 -0.444 0.000 0.898 105 L HN 0.141 nan 8.230 nan 0.000 0.433 106 K N -0.330 119.955 120.400 -0.191 0.000 2.063 106 K HA -0.266 4.051 4.320 -0.004 0.000 0.208 106 K C 2.137 178.645 176.600 -0.153 0.000 1.048 106 K CA 1.454 57.659 56.287 -0.137 0.000 0.928 106 K CB -0.128 32.299 32.500 -0.122 0.000 0.713 106 K HN 0.271 nan 8.250 nan 0.000 0.442 107 Q N 0.865 120.546 119.800 -0.199 0.000 2.135 107 Q HA -0.150 4.187 4.340 -0.004 0.000 0.204 107 Q C 1.938 177.737 176.000 -0.334 0.000 0.981 107 Q CA 1.160 56.794 55.803 -0.281 0.000 0.856 107 Q CB -0.010 28.567 28.738 -0.268 0.000 0.902 107 Q HN 0.327 nan 8.270 nan 0.000 0.425 108 L N 0.256 121.366 121.223 -0.188 0.000 2.265 108 L HA -0.201 4.136 4.340 -0.004 0.000 0.215 108 L C 2.207 179.241 176.870 0.273 0.000 1.117 108 L CA 0.745 55.591 54.840 0.011 0.000 0.782 108 L CB -0.221 41.690 42.059 -0.247 0.000 0.914 108 L HN 0.127 nan 8.230 nan 0.000 0.441 109 K N -0.014 120.448 120.400 0.103 0.000 2.056 109 K HA -0.024 4.294 4.320 -0.004 0.000 0.205 109 K C 1.529 178.297 176.600 0.281 0.000 1.035 109 K CA 1.492 57.898 56.287 0.199 0.000 0.955 109 K CB -0.388 32.154 32.500 0.071 0.000 0.769 109 K HN 0.412 nan 8.250 nan 0.000 0.447 110 D N 0.120 120.546 120.400 0.044 0.000 2.394 110 D HA 0.022 4.659 4.640 -0.004 0.000 0.226 110 D C 1.207 177.336 176.300 -0.285 0.000 0.990 110 D CA 0.082 54.081 54.000 -0.002 0.000 0.902 110 D CB -0.537 40.254 40.800 -0.015 0.000 1.038 110 D HN 0.041 nan 8.370 nan 0.000 0.499 111 G N 2.389 110.932 108.800 -0.428 0.000 2.744 111 G HA2 0.212 4.169 3.960 -0.004 0.000 0.257 111 G HA3 0.212 4.169 3.960 -0.004 0.000 0.257 111 G C -2.243 172.041 174.900 -1.026 0.000 1.244 111 G CA -0.555 44.216 45.100 -0.547 0.000 0.916 111 G HN 0.105 nan 8.290 nan 0.000 0.564 112 P HA 0.076 nan 4.420 nan 0.000 0.275 112 P C -0.579 176.362 177.300 -0.598 0.000 1.227 112 P CA -0.136 62.643 63.100 -0.535 0.000 0.781 112 P CB 0.826 32.402 31.700 -0.207 0.000 0.906 113 W N 3.593 124.902 121.300 0.014 0.000 2.060 113 W HA 0.157 4.814 4.660 -0.004 0.000 0.347 113 W C -0.144 176.394 176.519 0.031 0.000 0.831 113 W CA -0.124 57.236 57.345 0.025 0.000 1.590 113 W CB 0.206 29.685 29.460 0.033 0.000 1.737 113 W HN 0.464 nan 8.180 nan 0.000 0.329 114 D N -2.044 118.426 120.400 0.117 0.000 2.592 114 D HA 0.305 4.942 4.640 -0.004 0.000 0.259 114 D C 0.879 177.235 176.300 0.094 0.000 1.144 114 D CA -0.810 53.248 54.000 0.096 0.000 1.080 114 D CB 0.974 41.801 40.800 0.045 0.000 1.225 114 D HN -0.166 nan 8.370 nan 0.000 0.619 115 V N -0.479 119.484 119.914 0.082 0.000 2.594 115 V HA -0.213 3.904 4.120 -0.004 0.000 0.253 115 V C 2.165 178.308 176.094 0.082 0.000 1.069 115 V CA 1.614 63.967 62.300 0.088 0.000 1.082 115 V CB -0.686 31.179 31.823 0.070 0.000 0.680 115 V HN 0.559 nan 8.190 nan 0.000 0.469 116 M N 0.001 119.633 119.600 0.054 0.000 2.117 116 M HA -0.129 4.348 4.480 -0.004 0.000 0.262 116 M C 1.859 178.191 176.300 0.053 0.000 1.065 116 M CA 1.833 57.157 55.300 0.042 0.000 1.114 116 M CB -0.808 31.797 32.600 0.009 0.000 1.361 116 M HN 0.291 nan 8.290 nan 0.000 0.408 117 L N 0.291 121.539 121.223 0.041 0.000 2.046 117 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 117 L C 2.351 179.287 176.870 0.109 0.000 1.077 117 L CA 2.148 57.013 54.840 0.042 0.000 0.747 117 L CB -0.915 41.154 42.059 0.017 0.000 0.896 117 L HN 0.474 nan 8.230 nan 0.000 0.432 118 K N -0.672 119.818 120.400 0.150 0.000 2.032 118 K HA -0.237 4.080 4.320 -0.004 0.000 0.209 118 K C 2.308 179.092 176.600 0.306 0.000 1.048 118 K CA 1.750 58.173 56.287 0.226 0.000 0.927 118 K CB -0.159 32.478 32.500 0.228 0.000 0.712 118 K HN 0.308 nan 8.250 nan 0.000 0.441 119 R N 0.139 120.778 120.500 0.232 0.000 2.066 119 R HA -0.050 4.287 4.340 -0.004 0.000 0.232 119 R C 2.612 179.058 176.300 0.244 0.000 1.131 119 R CA 1.641 57.886 56.100 0.241 0.000 0.955 119 R CB -0.313 30.073 30.300 0.143 0.000 0.851 119 R HN 0.169 nan 8.270 nan 0.000 0.432 120 S N 1.194 116.992 115.700 0.162 0.000 2.365 120 S HA -0.137 4.331 4.470 -0.004 0.000 0.225 120 S C 1.918 176.613 174.600 0.159 0.000 1.039 120 S CA 1.218 59.498 58.200 0.133 0.000 1.033 120 S CB -0.213 63.024 63.200 0.063 0.000 0.887 120 S HN 0.230 nan 8.310 nan 0.000 0.447 121 L N -1.185 120.126 121.223 0.147 0.000 2.141 121 L HA -0.082 4.256 4.340 -0.004 0.000 0.209 121 L C 2.189 179.104 176.870 0.075 0.000 1.094 121 L CA 1.040 55.943 54.840 0.105 0.000 0.763 121 L CB -0.376 41.711 42.059 0.047 0.000 0.908 121 L HN 0.414 nan 8.230 nan 0.000 0.437 122 W N -1.193 120.194 121.300 0.144 0.000 2.436 122 W HA -0.163 4.494 4.660 -0.005 0.000 0.284 122 W C 2.797 179.400 176.519 0.139 0.000 1.225 122 W CA 0.701 58.128 57.345 0.138 0.000 1.271 122 W CB -0.402 29.125 29.460 0.112 0.000 1.114 122 W HN 0.191 nan 8.180 nan 0.000 0.559 123 C N -0.507 119.015 119.300 0.370 0.000 2.429 123 C HA -0.230 4.228 4.460 -0.004 0.000 0.277 123 C C 2.801 177.906 174.990 0.191 0.000 1.262 123 C CA 1.498 60.694 59.018 0.297 0.000 1.733 123 C CB -1.333 26.595 27.740 0.314 0.000 2.010 123 C HN 0.444 nan 8.230 nan 0.000 0.483 124 C N 0.595 119.983 119.300 0.147 0.000 2.432 124 C HA -0.068 4.390 4.460 -0.004 0.000 0.277 124 C C 2.468 177.502 174.990 0.073 0.000 1.249 124 C CA 1.337 60.366 59.018 0.019 0.000 1.725 124 C CB -1.390 26.469 27.740 0.198 0.000 2.028 124 C HN 0.635 nan 8.230 nan 0.000 0.477 125 I N 0.979 121.662 120.570 0.189 0.000 2.226 125 I HA -0.211 3.956 4.170 -0.004 0.000 0.245 125 I C 2.131 178.387 176.117 0.232 0.000 1.100 125 I CA 1.600 63.026 61.300 0.210 0.000 1.374 125 I CB -0.573 37.448 38.000 0.036 0.000 1.057 125 I HN 0.385 nan 8.210 nan 0.000 0.413 126 D N 0.695 121.245 120.400 0.251 0.000 2.149 126 D HA -0.089 4.548 4.640 -0.004 0.000 0.201 126 D C 2.384 178.744 176.300 0.100 0.000 0.972 126 D CA 1.103 55.258 54.000 0.257 0.000 0.835 126 D CB -0.132 40.833 40.800 0.275 0.000 0.966 126 D HN 0.304 nan 8.370 nan 0.000 0.476 127 L N -0.205 121.012 121.223 -0.010 0.000 1.994 127 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 127 L C 2.534 179.318 176.870 -0.143 0.000 1.071 127 L CA 1.017 55.773 54.840 -0.139 0.000 0.745 127 L CB -0.573 41.352 42.059 -0.223 0.000 0.892 127 L HN -0.027 nan 8.230 nan 0.000 0.431 128 F N -0.023 119.903 119.950 -0.040 0.000 2.091 128 F HA -0.290 4.234 4.527 -0.004 0.000 0.299 128 F C 2.803 178.530 175.800 -0.122 0.000 1.103 128 F CA 1.428 59.379 58.000 -0.082 0.000 1.228 128 F CB -0.375 38.562 39.000 -0.105 0.000 0.984 128 F HN 0.024 nan 8.300 nan 0.000 0.477 129 S N -0.750 114.993 115.700 0.073 0.000 2.383 129 S HA -0.275 4.192 4.470 -0.004 0.000 0.229 129 S C 2.162 176.421 174.600 -0.568 0.000 1.030 129 S CA 1.226 59.381 58.200 -0.075 0.000 1.002 129 S CB -0.891 62.386 63.200 0.128 0.000 0.829 129 S HN 0.640 nan 8.310 nan 0.000 0.467 130 C N 1.921 120.693 119.300 -0.880 0.000 2.436 130 C HA -0.049 4.409 4.460 -0.004 0.000 0.277 130 C C 2.396 177.020 174.990 -0.609 0.000 1.241 130 C CA 0.631 58.861 59.018 -1.313 0.000 1.721 130 C CB -1.460 25.891 27.740 -0.649 0.000 2.043 130 C HN 0.590 nan 8.230 nan 0.000 0.472 131 I N 0.939 121.386 120.570 -0.205 0.000 2.151 131 I HA -0.247 3.920 4.170 -0.004 0.000 0.243 131 I C 2.535 178.711 176.117 0.100 0.000 1.080 131 I CA 1.855 63.235 61.300 0.134 0.000 1.339 131 I CB -0.434 37.702 38.000 0.226 0.000 1.039 131 I HN 0.402 nan 8.210 nan 0.000 0.409 132 L N -0.641 120.584 121.223 0.004 0.000 2.056 132 L HA -0.247 4.091 4.340 -0.004 0.000 0.207 132 L C 2.639 179.499 176.870 -0.018 0.000 1.078 132 L CA 1.622 56.471 54.840 0.016 0.000 0.749 132 L CB -0.805 41.258 42.059 0.005 0.000 0.901 132 L HN 0.323 nan 8.230 nan 0.000 0.433 133 H N 0.011 118.958 119.070 -0.204 0.000 2.307 133 H HA -0.091 4.462 4.556 -0.005 0.000 0.303 133 H C 2.324 177.506 175.328 -0.242 0.000 1.073 133 H CA 1.427 57.377 56.048 -0.164 0.000 1.338 133 H CB 0.184 29.891 29.762 -0.091 0.000 1.389 133 H HN 0.120 nan 8.280 nan 0.000 0.503 134 L N -0.499 120.564 121.223 -0.266 0.000 2.093 134 L HA -0.141 4.196 4.340 -0.004 0.000 0.208 134 L C 0.508 176.975 176.870 -0.672 0.000 1.085 134 L CA 0.505 54.955 54.840 -0.649 0.000 0.755 134 L CB -0.072 41.114 42.059 -1.456 0.000 0.904 134 L HN 0.484 nan 8.230 nan 0.000 0.435 135 W N 0.440 121.730 121.300 -0.015 0.000 1.986 135 W HA 0.287 4.944 4.660 -0.006 0.000 0.287 135 W C 0.924 177.426 176.519 -0.029 0.000 0.866 135 W CA -0.900 56.429 57.345 -0.026 0.000 2.056 135 W CB 0.057 29.486 29.460 -0.051 0.000 2.290 135 W HN 0.059 nan 8.180 nan 0.000 0.396 136 K N 0.627 121.085 120.400 0.097 0.000 1.980 136 K HA -0.129 4.189 4.320 -0.004 0.000 0.208 136 K C 0.891 177.528 176.600 0.061 0.000 1.043 136 K CA 1.273 57.589 56.287 0.049 0.000 0.938 136 K CB 0.220 32.710 32.500 -0.016 0.000 0.724 136 K HN -0.097 nan 8.250 nan 0.000 0.438 137 E N 0.868 121.104 120.200 0.061 0.000 2.357 137 E HA -0.068 4.280 4.350 -0.004 0.000 0.194 137 E C 0.182 176.822 176.600 0.066 0.000 1.177 137 E CA 0.394 56.825 56.400 0.052 0.000 0.998 137 E CB -0.212 29.515 29.700 0.045 0.000 1.106 137 E HN 0.211 nan 8.360 nan 0.000 0.470 138 N N -0.609 118.141 118.700 0.085 0.000 2.067 138 N HA 0.134 4.872 4.740 -0.004 0.000 0.227 138 N C -0.646 174.886 175.510 0.037 0.000 1.348 138 N CA -0.007 53.081 53.050 0.062 0.000 0.879 138 N CB 0.733 39.273 38.487 0.089 0.000 1.109 138 N HN -0.004 nan 8.380 nan 0.000 0.501 139 I N 1.083 121.684 120.570 0.052 0.000 2.354 139 I HA 0.244 4.412 4.170 -0.004 0.000 0.292 139 I C 0.346 176.470 176.117 0.013 0.000 0.989 139 I CA -0.818 60.500 61.300 0.030 0.000 1.188 139 I CB 1.630 39.659 38.000 0.047 0.000 1.342 139 I HN 0.003 nan 8.210 nan 0.000 0.457 140 S N 3.790 119.490 115.700 0.000 0.000 2.558 140 S HA -0.089 4.379 4.470 -0.004 0.000 0.291 140 S C 1.245 175.841 174.600 -0.008 0.000 1.306 140 S CA -0.093 58.105 58.200 -0.005 0.000 1.056 140 S CB 0.669 63.863 63.200 -0.010 0.000 0.836 140 S HN 0.692 nan 8.310 nan 0.000 0.504 141 E N 3.057 123.253 120.200 -0.007 0.000 2.209 141 E HA -0.095 4.252 4.350 -0.004 0.000 0.196 141 E C 1.698 178.288 176.600 -0.017 0.000 0.993 141 E CA 2.142 58.536 56.400 -0.011 0.000 0.819 141 E CB -0.432 29.263 29.700 -0.009 0.000 0.745 141 E HN 0.790 nan 8.360 nan 0.000 0.477 142 T N -1.237 113.307 114.554 -0.017 0.000 2.896 142 T HA -0.062 4.286 4.350 -0.004 0.000 0.263 142 T C 1.895 176.576 174.700 -0.032 0.000 1.050 142 T CA 1.150 63.236 62.100 -0.022 0.000 1.140 142 T CB -0.299 68.558 68.868 -0.019 0.000 0.877 142 T HN 0.098 nan 8.240 nan 0.000 0.457 143 S N 0.400 116.082 115.700 -0.029 0.000 2.414 143 S HA -0.081 4.386 4.470 -0.004 0.000 0.227 143 S C 2.181 176.753 174.600 -0.047 0.000 1.022 143 S CA 1.202 59.380 58.200 -0.037 0.000 0.958 143 S CB -0.578 62.608 63.200 -0.024 0.000 0.797 143 S HN 0.482 nan 8.310 nan 0.000 0.493 144 T N 2.337 116.871 114.554 -0.034 0.000 2.708 144 T HA -0.054 4.293 4.350 -0.004 0.000 0.266 144 T C 1.619 176.282 174.700 -0.061 0.000 1.037 144 T CA 1.721 63.800 62.100 -0.037 0.000 1.146 144 T CB -0.602 68.253 68.868 -0.021 0.000 0.865 144 T HN 0.451 nan 8.240 nan 0.000 0.435 145 N N 0.910 119.577 118.700 -0.054 0.000 2.149 145 N HA -0.055 4.683 4.740 -0.004 0.000 0.188 145 N C 2.133 177.587 175.510 -0.093 0.000 1.019 145 N CA 1.221 54.235 53.050 -0.061 0.000 0.857 145 N CB -0.313 38.149 38.487 -0.043 0.000 0.997 145 N HN 0.215 nan 8.380 nan 0.000 0.426 146 S N 0.469 116.108 115.700 -0.103 0.000 2.359 146 S HA -0.057 4.410 4.470 -0.004 0.000 0.224 146 S C 1.929 176.376 174.600 -0.256 0.000 1.035 146 S CA 0.855 58.969 58.200 -0.144 0.000 1.018 146 S CB -0.389 62.738 63.200 -0.120 0.000 0.876 146 S HN 0.254 nan 8.310 nan 0.000 0.448 147 L N 1.325 122.385 121.223 -0.270 0.000 2.056 147 L HA -0.153 4.184 4.340 -0.004 0.000 0.207 147 L C 2.712 179.344 176.870 -0.396 0.000 1.078 147 L CA 1.201 55.775 54.840 -0.444 0.000 0.749 147 L CB -0.693 41.218 42.059 -0.246 0.000 0.901 147 L HN 0.380 nan 8.230 nan 0.000 0.433 148 Q N -0.142 119.533 119.800 -0.208 0.000 2.226 148 Q HA -0.173 4.165 4.340 -0.004 0.000 0.204 148 Q C 2.096 178.008 176.000 -0.145 0.000 0.975 148 Q CA 0.962 56.682 55.803 -0.139 0.000 0.866 148 Q CB -0.014 28.679 28.738 -0.076 0.000 0.915 148 Q HN 0.379 nan 8.270 nan 0.000 0.440 149 K N 0.726 121.027 120.400 -0.166 0.000 2.116 149 K HA -0.019 4.299 4.320 -0.004 0.000 0.203 149 K C 1.961 178.480 176.600 -0.135 0.000 1.052 149 K CA 0.779 57.002 56.287 -0.106 0.000 0.952 149 K CB -0.085 32.368 32.500 -0.079 0.000 0.729 149 K HN 0.207 nan 8.250 nan 0.000 0.446 150 R N 0.599 120.871 120.500 -0.380 0.000 2.092 150 R HA 0.033 4.370 4.340 -0.004 0.000 0.231 150 R C 2.446 178.539 176.300 -0.345 0.000 1.119 150 R CA 0.936 56.684 56.100 -0.586 0.000 0.970 150 R CB -0.354 29.072 30.300 -1.457 0.000 0.864 150 R HN 0.150 nan 8.270 nan 0.000 0.440 151 I N 0.811 121.186 120.570 -0.326 0.000 2.179 151 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 151 I C 2.441 178.559 176.117 0.002 0.000 1.088 151 I CA 1.133 62.388 61.300 -0.076 0.000 1.357 151 I CB -0.208 37.766 38.000 -0.044 0.000 1.051 151 I HN 0.010 nan 8.210 nan 0.000 0.409 152 K N 0.794 121.193 120.400 -0.002 0.000 2.063 152 K HA -0.258 4.059 4.320 -0.004 0.000 0.208 152 K C 2.143 178.804 176.600 0.101 0.000 1.048 152 K CA 1.692 57.998 56.287 0.030 0.000 0.928 152 K CB -0.736 31.776 32.500 0.020 0.000 0.713 152 K HN 0.277 nan 8.250 nan 0.000 0.442 153 Y N 0.047 120.370 120.300 0.039 0.000 2.165 153 Y HA -0.354 4.194 4.550 -0.004 0.000 0.286 153 Y C 2.197 178.217 175.900 0.199 0.000 1.155 153 Y CA 1.884 60.073 58.100 0.149 0.000 1.164 153 Y CB -0.315 38.273 38.460 0.214 0.000 0.978 153 Y HN 0.169 nan 8.280 nan 0.000 0.513 154 C N 0.505 120.026 119.300 0.369 0.000 2.436 154 C HA -0.186 4.271 4.460 -0.004 0.000 0.277 154 C C 2.531 177.537 174.990 0.027 0.000 1.241 154 C CA 1.571 60.725 59.018 0.228 0.000 1.721 154 C CB -0.992 26.838 27.740 0.151 0.000 2.043 154 C HN 0.513 nan 8.230 nan 0.000 0.472 155 K N 0.482 120.843 120.400 -0.065 0.000 2.211 155 K HA -0.108 4.210 4.320 -0.004 0.000 0.204 155 K C 1.659 178.219 176.600 -0.066 0.000 1.047 155 K CA 1.189 57.394 56.287 -0.136 0.000 0.935 155 K CB -0.231 32.204 32.500 -0.108 0.000 0.728 155 K HN 0.571 nan 8.250 nan 0.000 0.452 156 I N -0.478 120.062 120.570 -0.050 0.000 2.206 156 I HA -0.242 3.925 4.170 -0.004 0.000 0.239 156 I C 1.812 177.837 176.117 -0.155 0.000 1.078 156 I CA 1.248 62.469 61.300 -0.132 0.000 1.367 156 I CB -0.218 37.640 38.000 -0.236 0.000 1.078 156 I HN 0.068 nan 8.210 nan 0.000 0.413 157 Y N 0.037 120.265 120.300 -0.119 0.000 2.497 157 Y HA -0.186 4.362 4.550 -0.004 0.000 0.292 157 Y C 2.193 178.087 175.900 -0.009 0.000 1.137 157 Y CA 0.623 58.684 58.100 -0.064 0.000 1.285 157 Y CB 0.000 38.443 38.460 -0.028 0.000 0.991 157 Y HN 0.133 nan 8.280 nan 0.000 0.556 158 L N -1.235 120.049 121.223 0.102 0.000 2.109 158 L HA -0.169 4.168 4.340 -0.004 0.000 0.207 158 L C 2.578 179.494 176.870 0.076 0.000 1.086 158 L CA 1.608 56.488 54.840 0.067 0.000 0.760 158 L CB -1.057 40.953 42.059 -0.081 0.000 0.910 158 L HN 0.104 nan 8.230 nan 0.000 0.437 159 S N -1.118 114.598 115.700 0.027 0.000 2.387 159 S HA -0.150 4.317 4.470 -0.004 0.000 0.226 159 S C 1.988 176.588 174.600 -0.002 0.000 1.026 159 S CA 0.908 59.118 58.200 0.018 0.000 0.972 159 S CB -0.068 63.122 63.200 -0.016 0.000 0.814 159 S HN 0.376 nan 8.310 nan 0.000 0.477 160 K N 0.449 120.827 120.400 -0.037 0.000 2.360 160 K HA 0.054 4.372 4.320 -0.004 0.000 0.201 160 K C 1.710 178.316 176.600 0.009 0.000 1.046 160 K CA 0.779 57.032 56.287 -0.057 0.000 0.945 160 K CB -0.118 32.300 32.500 -0.137 0.000 0.750 160 K HN 0.406 nan 8.250 nan 0.000 0.464 161 L N -0.535 120.731 121.223 0.071 0.000 2.202 161 L HA 0.001 4.339 4.340 -0.004 0.000 0.205 161 L C 2.364 179.280 176.870 0.078 0.000 1.083 161 L CA 0.479 55.380 54.840 0.100 0.000 0.790 161 L CB -0.280 41.878 42.059 0.165 0.000 0.942 161 L HN 0.106 nan 8.230 nan 0.000 0.452 162 A N 0.193 123.058 122.820 0.076 0.000 2.015 162 A HA -0.138 4.179 4.320 -0.004 0.000 0.219 162 A C 1.903 179.510 177.584 0.038 0.000 1.163 162 A CA 1.223 53.300 52.037 0.068 0.000 0.646 162 A CB -0.184 18.863 19.000 0.079 0.000 0.806 162 A HN 0.317 nan 8.150 nan 0.000 0.448 163 K N -1.160 119.251 120.400 0.018 0.000 2.437 163 K HA 0.296 4.614 4.320 -0.004 0.000 0.205 163 K C 1.057 177.649 176.600 -0.015 0.000 1.026 163 K CA 0.335 56.621 56.287 -0.002 0.000 1.153 163 K CB 0.121 32.611 32.500 -0.017 0.000 0.863 163 K HN 0.487 nan 8.250 nan 0.000 0.502 164 G N 2.108 110.904 108.800 -0.007 0.000 2.216 164 G HA2 -0.395 3.562 3.960 -0.004 0.000 0.269 164 G HA3 -0.395 3.562 3.960 -0.004 0.000 0.269 164 G C 0.798 175.657 174.900 -0.068 0.000 0.981 164 G CA 1.159 46.243 45.100 -0.026 0.000 0.658 164 G HN 0.524 nan 8.290 nan 0.000 0.539 165 E N -0.519 119.638 120.200 -0.071 0.000 2.147 165 E HA -0.175 4.173 4.350 -0.004 0.000 0.199 165 E C 2.153 178.662 176.600 -0.152 0.000 1.005 165 E CA 1.393 57.733 56.400 -0.100 0.000 0.810 165 E CB -0.107 29.534 29.700 -0.099 0.000 0.736 165 E HN 0.616 nan 8.360 nan 0.000 0.460 166 I N -0.386 120.076 120.570 -0.180 0.000 3.939 166 I HA 0.096 4.263 4.170 -0.004 0.000 0.313 166 I C 1.635 177.381 176.117 -0.619 0.000 1.274 166 I CA 0.292 61.377 61.300 -0.357 0.000 1.301 166 I CB -1.333 36.533 38.000 -0.224 0.000 1.105 166 I HN -0.088 nan 8.210 nan 0.000 0.427 167 G N 0.000 108.611 108.800 -0.314 0.000 5.446 167 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 167 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 167 G CA 0.000 44.989 45.100 -0.186 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925