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 1ta2_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.111 174.090 0.036 0.000 1.270 1 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 1 c CB 0.000 42.441 42.510 -0.115 0.000 2.134 2 G N 0.737 109.595 108.800 0.097 0.000 2.196 2 G HA2 -0.231 3.685 3.960 -0.074 0.000 0.268 2 G HA3 -0.231 3.685 3.960 -0.074 0.000 0.268 2 G C -0.272 174.833 174.900 0.341 0.000 0.975 2 G CA 0.884 46.066 45.100 0.137 0.000 0.648 2 G HN 1.328 nan 8.290 nan 0.000 0.538 3 L N 0.988 122.390 121.223 0.298 0.000 2.276 3 L HA 0.468 4.763 4.340 -0.074 0.000 0.286 3 L C 0.912 177.756 176.870 -0.043 0.000 1.024 3 L CA -0.871 54.071 54.840 0.171 0.000 0.826 3 L CB 1.196 43.310 42.059 0.091 0.000 1.211 3 L HN 0.073 nan 8.230 nan 0.000 0.422 4 R N 4.112 124.667 120.500 0.093 0.000 2.370 4 R HA 0.121 4.417 4.340 -0.074 0.000 0.309 4 R C -1.554 174.673 176.300 -0.122 0.000 1.059 4 R CA -1.562 54.515 56.100 -0.038 0.000 0.981 4 R CB 0.534 30.916 30.300 0.136 0.000 0.972 4 R HN 0.321 nan 8.270 nan 0.000 0.437 5 P HA -0.217 nan 4.420 nan 0.000 0.218 5 P C 0.629 177.822 177.300 -0.178 0.000 1.154 5 P CA 1.492 64.467 63.100 -0.208 0.000 0.872 5 P CB 0.211 31.777 31.700 -0.224 0.000 0.790 6 L N -4.565 116.542 121.223 -0.193 0.000 2.607 6 L HA 0.165 4.461 4.340 -0.074 0.000 0.228 6 L C 1.219 177.717 176.870 -0.620 0.000 1.123 6 L CA 0.224 54.825 54.840 -0.399 0.000 0.890 6 L CB -0.056 41.697 42.059 -0.510 0.000 1.103 6 L HN -0.033 nan 8.230 nan 0.000 0.468 7 F N -0.881 119.035 119.950 -0.057 0.000 2.043 7 F HA 0.110 4.591 4.527 -0.078 0.000 0.236 7 F C 2.138 177.944 175.800 0.009 0.000 1.117 7 F CA -0.206 57.788 58.000 -0.010 0.000 1.263 7 F CB -0.025 38.990 39.000 0.024 0.000 1.642 7 F HN -0.281 nan 8.300 nan 0.000 0.518 8 E N 1.134 121.476 120.200 0.238 0.000 2.097 8 E HA -0.192 4.114 4.350 -0.074 0.000 0.196 8 E C 1.665 178.300 176.600 0.058 0.000 1.000 8 E CA 1.574 58.056 56.400 0.138 0.000 0.804 8 E CB -0.221 29.566 29.700 0.144 0.000 0.740 8 E HN 0.220 nan 8.360 nan 0.000 0.454 9 K N 0.030 120.442 120.400 0.020 0.000 2.442 9 K HA -0.036 4.240 4.320 -0.074 0.000 0.198 9 K C 1.074 177.658 176.600 -0.027 0.000 1.042 9 K CA 0.734 57.012 56.287 -0.015 0.000 0.958 9 K CB 0.149 32.620 32.500 -0.048 0.000 0.766 9 K HN 0.014 nan 8.250 nan 0.000 0.474 10 K N -0.455 119.926 120.400 -0.033 0.000 2.402 10 K HA 0.120 4.396 4.320 -0.074 0.000 0.204 10 K C 0.036 176.623 176.600 -0.021 0.000 1.056 10 K CA -0.016 56.243 56.287 -0.047 0.000 1.069 10 K CB 1.011 33.455 32.500 -0.094 0.000 0.888 10 K HN -0.168 nan 8.250 nan 0.000 0.546 11 S N 1.148 116.853 115.700 0.009 0.000 3.587 11 S HA -0.136 4.290 4.470 -0.074 0.000 0.337 11 S C -0.199 174.426 174.600 0.040 0.000 1.119 11 S CA 0.350 58.566 58.200 0.026 0.000 0.976 11 S CB -1.155 62.052 63.200 0.011 0.000 0.922 11 S HN 0.264 nan 8.310 nan 0.000 0.503 12 L N 1.382 122.641 121.223 0.060 0.000 2.295 12 L HA 0.523 4.819 4.340 -0.074 0.000 0.285 12 L C 0.895 177.920 176.870 0.259 0.000 1.035 12 L CA -0.673 54.227 54.840 0.100 0.000 0.806 12 L CB 1.094 43.147 42.059 -0.010 0.000 1.214 12 L HN 0.240 nan 8.230 nan 0.000 0.426 13 E N 2.139 122.465 120.200 0.211 0.000 2.849 13 E HA 0.669 4.975 4.350 -0.074 0.000 0.257 13 E C -0.232 176.520 176.600 0.253 0.000 1.306 13 E CA -0.364 56.158 56.400 0.203 0.000 1.058 13 E CB 1.253 31.016 29.700 0.105 0.000 1.249 13 E HN 0.451 nan 8.360 nan 0.000 0.638 17 V N 5.421 125.373 119.914 0.063 0.000 2.398 17 V HA 0.466 4.541 4.120 -0.074 0.000 0.286 17 V C 0.560 176.691 176.094 0.061 0.000 1.026 17 V CA -0.326 62.008 62.300 0.057 0.000 0.868 17 V CB 1.436 33.294 31.823 0.058 0.000 0.982 17 V HN 0.860 nan 8.190 nan 0.000 0.443 18 E N 1.693 121.921 120.200 0.047 0.000 2.722 18 E HA -0.188 4.117 4.350 -0.074 0.000 0.265 18 E C 0.629 177.258 176.600 0.048 0.000 1.081 18 E CA 1.065 57.491 56.400 0.044 0.000 0.781 18 E CB -1.204 28.525 29.700 0.049 0.000 1.372 18 E HN 0.971 nan 8.360 nan 0.000 0.423 19 G N -0.163 108.662 108.800 0.042 0.000 2.531 19 G HA2 0.615 4.531 3.960 -0.074 0.000 0.281 19 G HA3 0.615 4.531 3.960 -0.074 0.000 0.281 19 G C 0.134 175.044 174.900 0.017 0.000 1.382 19 G CA 0.354 45.473 45.100 0.032 0.000 1.045 19 G HN 0.270 nan 8.290 nan 0.000 0.533 20 S N -1.369 114.334 115.700 0.004 0.000 2.704 20 S HA 0.542 4.968 4.470 -0.074 0.000 0.296 20 S C -1.418 173.177 174.600 -0.009 0.000 1.138 20 S CA -0.905 57.296 58.200 0.003 0.000 0.875 20 S CB 1.981 65.185 63.200 0.006 0.000 1.151 20 S HN 0.389 nan 8.310 nan 0.000 0.500 21 D N 1.304 121.706 120.400 0.003 0.000 2.382 21 D HA 0.552 5.148 4.640 -0.074 0.000 0.245 21 D C 0.281 176.596 176.300 0.025 0.000 1.120 21 D CA 0.194 54.199 54.000 0.009 0.000 0.890 21 D CB 1.212 42.034 40.800 0.037 0.000 1.201 21 D HN 0.804 nan 8.370 nan 0.000 0.433 22 A N 2.548 125.389 122.820 0.035 0.000 2.322 22 A HA 0.263 4.539 4.320 -0.074 0.000 0.269 22 A C 0.407 178.066 177.584 0.124 0.000 1.094 22 A CA -0.450 51.607 52.037 0.033 0.000 0.807 22 A CB 0.401 19.387 19.000 -0.025 0.000 1.047 22 A HN 0.527 nan 8.150 nan 0.000 0.487 23 E N 0.759 120.975 120.200 0.028 0.000 2.349 23 E HA 0.275 4.581 4.350 -0.074 0.000 0.262 23 E C -0.213 176.360 176.600 -0.045 0.000 1.088 23 E CA -0.650 55.769 56.400 0.031 0.000 0.899 23 E CB 0.632 30.401 29.700 0.114 0.000 1.044 23 E HN 0.470 nan 8.360 nan 0.000 0.420 24 I N 1.421 121.909 120.570 -0.135 0.000 2.813 24 I HA -0.043 4.083 4.170 -0.074 0.000 0.287 24 I C 1.615 177.776 176.117 0.073 0.000 1.196 24 I CA 0.973 62.167 61.300 -0.177 0.000 1.421 24 I CB -0.166 37.737 38.000 -0.162 0.000 1.365 24 I HN 0.957 nan 8.210 nan 0.000 0.591 25 G N 4.939 113.802 108.800 0.106 0.000 2.196 25 G HA2 -0.360 3.556 3.960 -0.074 0.000 0.268 25 G HA3 -0.360 3.556 3.960 -0.074 0.000 0.268 25 G C 1.013 175.986 174.900 0.122 0.000 0.975 25 G CA 0.805 45.979 45.100 0.124 0.000 0.648 25 G HN 0.664 nan 8.290 nan 0.000 0.538 26 M N 0.227 119.810 119.600 -0.029 0.000 2.394 26 M HA 0.164 4.600 4.480 -0.074 0.000 0.264 26 M C 0.524 176.442 176.300 -0.637 0.000 1.073 26 M CA 1.788 56.847 55.300 -0.402 0.000 1.111 26 M CB 0.227 32.593 32.600 -0.391 0.000 1.401 26 M HN 0.201 nan 8.290 nan 0.000 0.448 27 S N 1.245 116.546 115.700 -0.664 0.000 2.204 27 S HA 0.297 4.723 4.470 -0.074 0.000 0.147 27 S C -2.020 171.907 174.600 -1.120 0.000 1.711 27 S CA -0.986 56.509 58.200 -1.176 0.000 1.274 27 S CB 0.923 63.682 63.200 -0.735 0.000 1.257 27 S HN 0.290 nan 8.310 nan 0.000 0.404 28 P HA -0.024 nan 4.420 nan 0.000 0.234 28 P C 0.558 177.700 177.300 -0.263 0.000 1.167 28 P CA 0.479 63.310 63.100 -0.447 0.000 0.763 28 P CB -0.280 31.267 31.700 -0.255 0.000 0.835 29 W N -0.778 120.509 121.300 -0.021 0.000 3.256 29 W HA 0.373 4.994 4.660 -0.065 0.000 0.269 29 W C 0.606 177.141 176.519 0.027 0.000 1.310 29 W CA -0.615 56.721 57.345 -0.014 0.000 1.673 29 W CB -1.366 28.074 29.460 -0.035 0.000 1.115 29 W HN -0.147 nan 8.180 nan 0.000 0.686 30 Q N 2.149 121.945 119.800 -0.006 0.000 2.313 30 Q HA 0.339 4.635 4.340 -0.074 0.000 0.266 30 Q C -0.754 175.382 176.000 0.227 0.000 0.989 30 Q CA 0.052 55.913 55.803 0.096 0.000 0.890 30 Q CB 1.026 29.700 28.738 -0.107 0.000 1.200 30 Q HN 0.112 nan 8.270 nan 0.000 0.396 31 V N 5.196 125.288 119.914 0.296 0.000 2.769 31 V HA 0.486 4.562 4.120 -0.074 0.000 0.312 31 V C -0.386 175.943 176.094 0.393 0.000 1.061 31 V CA -0.920 61.558 62.300 0.297 0.000 0.931 31 V CB 1.946 33.905 31.823 0.227 0.000 1.010 31 V HN 0.923 nan 8.190 nan 0.000 0.433 32 M N 4.482 124.232 119.600 0.251 0.000 2.205 32 M HA 0.566 5.002 4.480 -0.074 0.000 0.344 32 M C -1.542 174.839 176.300 0.135 0.000 1.085 32 M CA -0.553 54.830 55.300 0.139 0.000 1.001 32 M CB 1.168 33.603 32.600 -0.274 0.000 1.626 32 M HN 0.544 nan 8.290 nan 0.000 0.442 33 L N 5.332 126.653 121.223 0.163 0.000 2.290 33 L HA 0.433 4.729 4.340 -0.074 0.000 0.284 33 L C -1.157 175.829 176.870 0.192 0.000 1.078 33 L CA -0.270 54.660 54.840 0.150 0.000 0.815 33 L CB 0.848 42.974 42.059 0.112 0.000 1.162 33 L HN 0.648 nan 8.230 nan 0.000 0.435 34 F N 4.042 123.985 119.950 -0.011 0.000 2.518 34 F HA 0.483 4.977 4.527 -0.054 0.000 0.323 34 F C 0.338 176.125 175.800 -0.020 0.000 1.129 34 F CA -0.643 57.339 58.000 -0.030 0.000 0.920 34 F CB 1.359 40.330 39.000 -0.048 0.000 1.160 34 F HN 0.393 nan 8.300 nan 0.000 0.440 35 R N 1.681 121.898 120.500 -0.470 0.000 2.650 35 R HA 0.427 4.723 4.340 -0.074 0.000 0.232 35 R C -0.240 175.762 176.300 -0.497 0.000 1.247 35 R CA -0.452 55.423 56.100 -0.375 0.000 1.061 35 R CB 0.480 30.597 30.300 -0.305 0.000 1.279 35 R HN 0.689 nan 8.270 nan 0.000 0.549 36 S N 2.503 118.127 115.700 -0.126 0.000 2.509 36 S HA 0.078 4.504 4.470 -0.074 0.000 0.287 36 S C -1.830 172.709 174.600 -0.102 0.000 1.248 36 S CA -0.976 57.165 58.200 -0.099 0.000 1.089 36 S CB 0.327 63.490 63.200 -0.062 0.000 0.900 36 S HN 0.396 nan 8.310 nan 0.000 0.496 37 P HA 0.062 nan 4.420 nan 0.000 0.271 37 P C -0.721 176.461 177.300 -0.197 0.000 1.233 37 P CA -0.464 62.570 63.100 -0.111 0.000 0.789 37 P CB 0.512 32.162 31.700 -0.083 0.000 0.951 38 Q N 1.373 121.060 119.800 -0.188 0.000 2.296 38 Q HA 0.146 4.442 4.340 -0.074 0.000 0.263 38 Q C 0.285 176.003 176.000 -0.471 0.000 1.026 38 Q CA 0.541 56.122 55.803 -0.370 0.000 0.912 38 Q CB 0.529 29.270 28.738 0.005 0.000 1.198 38 Q HN 0.571 nan 8.270 nan 0.000 0.407 39 E N 1.136 120.817 120.200 -0.865 0.000 2.380 39 E HA 0.291 4.596 4.350 -0.074 0.000 0.281 39 E C -1.303 175.086 176.600 -0.352 0.000 0.999 39 E CA -0.994 55.150 56.400 -0.427 0.000 0.800 39 E CB 0.797 30.370 29.700 -0.211 0.000 1.228 39 E HN 0.301 nan 8.360 nan 0.000 0.436 40 L N 3.434 124.648 121.223 -0.015 0.000 2.562 40 L HA 0.103 4.399 4.340 -0.074 0.000 0.271 40 L C -0.144 176.746 176.870 0.033 0.000 1.167 40 L CA 0.225 55.117 54.840 0.087 0.000 0.917 40 L CB 0.176 42.294 42.059 0.097 0.000 1.187 40 L HN 0.816 nan 8.230 nan 0.000 0.482 41 L N 3.933 125.181 121.223 0.041 0.000 2.130 41 L HA 0.144 4.440 4.340 -0.074 0.000 0.200 41 L C 0.511 177.428 176.870 0.079 0.000 1.075 41 L CA 0.509 55.372 54.840 0.038 0.000 0.768 41 L CB 0.084 42.155 42.059 0.021 0.000 0.933 41 L HN 0.658 nan 8.230 nan 0.000 0.451 42 c N -2.187 116.479 118.600 0.110 0.000 3.295 42 c HA 0.598 5.124 4.570 -0.074 0.000 0.341 42 c C 0.410 174.618 174.090 0.197 0.000 1.418 42 c CA -0.983 55.422 56.329 0.128 0.000 1.240 42 c CB 1.084 43.633 42.510 0.065 0.000 1.562 42 c HN 0.479 nan 8.230 nan 0.000 0.457 43 G N 0.006 108.934 108.800 0.212 0.000 2.531 43 G HA2 0.887 4.803 3.960 -0.074 0.000 0.313 43 G HA3 0.887 4.803 3.960 -0.074 0.000 0.313 43 G C -0.637 174.387 174.900 0.207 0.000 1.238 43 G CA 0.414 45.677 45.100 0.272 0.000 0.994 43 G HN 1.661 nan 8.290 nan 0.000 0.493 44 A N -1.074 121.880 122.820 0.223 0.000 2.511 44 A HA 0.827 5.102 4.320 -0.074 0.000 0.293 44 A C -0.453 177.264 177.584 0.221 0.000 1.098 44 A CA 0.174 52.329 52.037 0.197 0.000 0.643 44 A CB 0.886 19.997 19.000 0.185 0.000 1.302 44 A HN 2.081 nan 8.150 nan 0.000 0.446 45 S N -0.696 115.134 115.700 0.216 0.000 2.549 45 S HA 0.688 5.114 4.470 -0.074 0.000 0.280 45 S C -1.178 173.554 174.600 0.221 0.000 1.109 45 S CA -0.575 57.771 58.200 0.243 0.000 0.905 45 S CB 1.459 64.784 63.200 0.209 0.000 1.081 45 S HN 1.839 nan 8.310 nan 0.000 0.477 46 L N 3.154 124.518 121.223 0.234 0.000 2.278 46 L HA 0.533 4.829 4.340 -0.074 0.000 0.287 46 L C 0.503 177.460 176.870 0.145 0.000 1.072 46 L CA -0.310 54.645 54.840 0.192 0.000 0.819 46 L CB 0.268 42.427 42.059 0.167 0.000 1.176 46 L HN 0.863 nan 8.230 nan 0.000 0.435 47 I N 1.111 121.773 120.570 0.152 0.000 4.181 47 I HA 0.388 4.513 4.170 -0.074 0.000 0.331 47 I C 0.470 176.652 176.117 0.108 0.000 1.312 47 I CA 0.241 61.599 61.300 0.097 0.000 1.146 47 I CB 0.084 38.144 38.000 0.101 0.000 1.074 47 I HN 0.603 nan 8.210 nan 0.000 0.402 48 S N 0.705 116.524 115.700 0.197 0.000 2.727 48 S HA 0.201 4.627 4.470 -0.074 0.000 0.278 48 S C -0.090 174.731 174.600 0.367 0.000 1.186 48 S CA -0.024 58.335 58.200 0.266 0.000 0.836 48 S CB 1.092 64.476 63.200 0.307 0.000 1.186 48 S HN 0.267 nan 8.310 nan 0.000 0.499 49 D N -0.104 120.571 120.400 0.459 0.000 2.348 49 D HA 0.021 4.617 4.640 -0.074 0.000 0.216 49 D C 1.302 177.714 176.300 0.187 0.000 0.970 49 D CA 0.587 54.811 54.000 0.373 0.000 0.889 49 D CB -0.161 40.690 40.800 0.084 0.000 0.912 49 D HN 0.378 nan 8.370 nan 0.000 0.524 50 R N -1.480 119.121 120.500 0.168 0.000 2.344 50 R HA 0.246 4.542 4.340 -0.074 0.000 0.209 50 R C -0.805 175.400 176.300 -0.159 0.000 0.886 50 R CA -0.003 56.069 56.100 -0.047 0.000 1.040 50 R CB 0.329 30.558 30.300 -0.119 0.000 1.114 50 R HN 0.045 nan 8.270 nan 0.000 0.547 51 W N -0.478 120.893 121.300 0.117 0.000 2.739 51 W HA 0.559 5.175 4.660 -0.073 0.000 0.331 51 W C -0.986 175.604 176.519 0.119 0.000 1.049 51 W CA -0.824 56.589 57.345 0.112 0.000 1.234 51 W CB 1.854 31.368 29.460 0.091 0.000 1.404 51 W HN -0.410 nan 8.180 nan 0.000 0.477 52 V N 4.619 124.743 119.914 0.351 0.000 2.513 52 V HA 0.435 4.511 4.120 -0.074 0.000 0.299 52 V C -0.804 175.457 176.094 0.279 0.000 1.035 52 V CA -1.041 61.420 62.300 0.268 0.000 0.889 52 V CB 1.552 33.497 31.823 0.203 0.000 0.988 52 V HN 0.334 nan 8.190 nan 0.000 0.440 53 L N 4.577 125.941 121.223 0.235 0.000 2.296 53 L HA 0.812 5.108 4.340 -0.074 0.000 0.286 53 L C -0.025 176.960 176.870 0.192 0.000 1.023 53 L CA 0.931 55.904 54.840 0.222 0.000 0.812 53 L CB 1.672 43.849 42.059 0.197 0.000 1.223 53 L HN 0.843 nan 8.230 nan 0.000 0.421 54 T N 3.022 117.681 114.554 0.174 0.000 2.696 54 T HA 0.810 5.116 4.350 -0.074 0.000 0.291 54 T C -1.213 173.528 174.700 0.068 0.000 1.095 54 T CA -0.121 62.050 62.100 0.118 0.000 1.026 54 T CB 1.326 70.254 68.868 0.099 0.000 1.390 54 T HN 0.813 nan 8.240 nan 0.000 0.513 55 A N 0.935 123.744 122.820 -0.019 0.000 2.362 55 A HA 0.656 4.932 4.320 -0.074 0.000 0.276 55 A C 1.535 179.008 177.584 -0.184 0.000 1.153 55 A CA 0.266 52.241 52.037 -0.103 0.000 0.813 55 A CB 0.003 18.852 19.000 -0.252 0.000 1.081 55 A HN 1.185 nan 8.150 nan 0.000 0.507 56 A N 1.815 124.488 122.820 -0.245 0.000 2.032 56 A HA -0.208 4.068 4.320 -0.074 0.000 0.221 56 A C 1.754 179.138 177.584 -0.332 0.000 1.165 56 A CA 1.871 53.658 52.037 -0.418 0.000 0.645 56 A CB -0.999 17.395 19.000 -1.010 0.000 0.807 56 A HN 1.097 nan 8.150 nan 0.000 0.453 57 H N -2.410 116.549 119.070 -0.185 0.000 2.559 57 H HA -0.012 4.500 4.556 -0.073 0.000 0.273 57 H C 1.646 177.003 175.328 0.049 0.000 1.000 57 H CA 1.103 57.184 56.048 0.055 0.000 1.195 57 H CB -0.607 29.262 29.762 0.178 0.000 1.368 57 H HN 0.435 nan 8.280 nan 0.000 0.592 58 c N 1.228 119.732 118.600 -0.160 0.000 2.468 58 c HA 0.218 4.743 4.570 -0.074 0.000 0.277 58 c C 1.449 175.535 174.090 -0.008 0.000 1.400 58 c CA -0.159 56.121 56.329 -0.081 0.000 1.770 58 c CB -0.625 41.818 42.510 -0.112 0.000 1.905 58 c HN 0.365 nan 8.230 nan 0.000 0.519 59 L N 0.328 121.543 121.223 -0.012 0.000 2.331 59 L HA 0.480 4.776 4.340 -0.074 0.000 0.268 59 L C 0.593 177.467 176.870 0.006 0.000 1.015 59 L CA -0.121 54.718 54.840 -0.003 0.000 0.807 59 L CB 1.227 43.282 42.059 -0.007 0.000 1.293 59 L HN 0.128 nan 8.230 nan 0.000 0.451 60 T N -3.637 110.897 114.554 -0.033 0.000 2.938 60 T HA 0.308 4.614 4.350 -0.074 0.000 0.285 60 T C 0.720 175.397 174.700 -0.038 0.000 1.028 60 T CA -0.703 61.373 62.100 -0.040 0.000 1.005 60 T CB 1.673 70.516 68.868 -0.041 0.000 1.157 60 T HN 0.524 nan 8.240 nan 0.000 0.550 61 E N 0.958 121.129 120.200 -0.049 0.000 2.095 61 E HA -0.223 4.082 4.350 -0.074 0.000 0.212 61 E C 1.645 178.226 176.600 -0.030 0.000 1.044 61 E CA 2.243 58.616 56.400 -0.045 0.000 0.857 61 E CB -0.633 29.031 29.700 -0.060 0.000 0.764 61 E HN 0.736 nan 8.360 nan 0.000 0.462 62 N N 0.321 119.003 118.700 -0.031 0.000 2.521 62 N HA -0.042 4.654 4.740 -0.074 0.000 0.188 62 N C 0.135 175.632 175.510 -0.022 0.000 1.146 62 N CA 0.541 53.577 53.050 -0.023 0.000 0.893 62 N CB 0.256 38.728 38.487 -0.025 0.000 0.975 62 N HN 0.147 nan 8.380 nan 0.000 0.451 63 D N -0.331 120.053 120.400 -0.025 0.000 2.333 63 D HA 0.125 4.721 4.640 -0.074 0.000 0.208 63 D C 0.058 176.338 176.300 -0.032 0.000 0.984 63 D CA 0.573 54.554 54.000 -0.033 0.000 0.873 63 D CB 0.494 41.273 40.800 -0.037 0.000 0.935 63 D HN 0.204 nan 8.370 nan 0.000 0.521 64 L N -0.013 121.204 121.223 -0.011 0.000 2.333 64 L HA 0.547 4.843 4.340 -0.074 0.000 0.263 64 L C -0.685 176.213 176.870 0.047 0.000 1.014 64 L CA -0.860 53.989 54.840 0.014 0.000 0.820 64 L CB 2.427 44.497 42.059 0.020 0.000 1.352 64 L HN -0.295 nan 8.230 nan 0.000 0.421 65 L N 1.345 122.628 121.223 0.100 0.000 2.401 65 L HA 0.594 4.890 4.340 -0.074 0.000 0.266 65 L C -1.000 175.949 176.870 0.131 0.000 0.991 65 L CA -0.863 54.049 54.840 0.120 0.000 0.818 65 L CB 2.704 44.868 42.059 0.174 0.000 1.321 65 L HN 0.219 nan 8.230 nan 0.000 0.413 66 V N 3.061 123.031 119.914 0.094 0.000 2.394 66 V HA 0.447 4.523 4.120 -0.074 0.000 0.282 66 V C -0.204 175.932 176.094 0.071 0.000 1.031 66 V CA -0.426 61.931 62.300 0.094 0.000 0.881 66 V CB 1.639 33.515 31.823 0.089 0.000 0.982 66 V HN 0.647 nan 8.190 nan 0.000 0.451 67 R N 5.796 126.327 120.500 0.052 0.000 2.371 67 R HA 0.587 4.883 4.340 -0.074 0.000 0.312 67 R C -1.095 175.236 176.300 0.052 0.000 0.980 67 R CA -0.410 55.693 56.100 0.006 0.000 0.867 67 R CB 1.480 31.709 30.300 -0.119 0.000 1.163 67 R HN 0.589 nan 8.270 nan 0.000 0.492 68 I N 0.724 121.343 120.570 0.082 0.000 2.437 68 I HA 0.425 4.551 4.170 -0.074 0.000 0.298 68 I C 1.159 177.342 176.117 0.111 0.000 0.984 68 I CA -0.162 61.211 61.300 0.122 0.000 1.214 68 I CB 1.843 39.926 38.000 0.138 0.000 1.365 68 I HN 0.861 nan 8.210 nan 0.000 0.469 69 G N 3.401 112.282 108.800 0.135 0.000 2.134 69 G HA2 -0.188 3.728 3.960 -0.074 0.000 0.209 69 G HA3 -0.188 3.728 3.960 -0.074 0.000 0.209 69 G C 0.025 174.984 174.900 0.099 0.000 0.993 69 G CA -0.552 44.626 45.100 0.131 0.000 0.669 69 G HN 0.564 nan 8.290 nan 0.000 0.519 70 K N -1.249 119.248 120.400 0.162 0.000 2.095 70 K HA 0.672 4.948 4.320 -0.074 0.000 0.252 70 K C 0.653 177.489 176.600 0.393 0.000 0.977 70 K CA -0.551 55.849 56.287 0.189 0.000 0.900 70 K CB 1.410 33.960 32.500 0.083 0.000 1.060 70 K HN 0.242 nan 8.250 nan 0.000 0.449 71 H N -0.639 118.565 119.070 0.223 0.000 2.312 71 H HA 0.117 4.618 4.556 -0.092 0.000 0.215 71 H C -0.016 175.526 175.328 0.357 0.000 0.870 71 H CA 0.240 56.431 56.048 0.238 0.000 0.982 71 H CB 0.461 30.258 29.762 0.057 0.000 1.330 71 H HN 0.448 nan 8.280 nan 0.000 0.399 72 S N 0.681 116.447 115.700 0.110 0.000 2.545 72 S HA 0.162 4.588 4.470 -0.074 0.000 0.275 72 S C 1.401 175.941 174.600 -0.100 0.000 1.299 72 S CA -0.396 57.806 58.200 0.002 0.000 1.048 72 S CB 1.151 64.339 63.200 -0.021 0.000 0.938 72 S HN 0.537 nan 8.310 nan 0.000 0.496 73 R N 2.172 122.599 120.500 -0.121 0.000 2.066 73 R HA -0.068 4.227 4.340 -0.074 0.000 0.232 73 R C 1.617 177.734 176.300 -0.306 0.000 1.131 73 R CA 2.124 57.982 56.100 -0.404 0.000 0.955 73 R CB -0.643 29.599 30.300 -0.097 0.000 0.851 73 R HN 0.830 nan 8.270 nan 0.000 0.432 74 T N -1.508 112.959 114.554 -0.144 0.000 3.054 74 T HA 0.324 4.630 4.350 -0.074 0.000 0.255 74 T C 0.285 174.937 174.700 -0.080 0.000 1.035 74 T CA -0.527 61.517 62.100 -0.093 0.000 0.941 74 T CB 0.222 69.072 68.868 -0.031 0.000 1.026 74 T HN -0.062 nan 8.240 nan 0.000 0.533 75 R N 0.743 121.188 120.500 -0.091 0.000 2.604 75 R HA 0.524 4.820 4.340 -0.074 0.000 0.287 75 R C -0.514 175.760 176.300 -0.043 0.000 0.970 75 R CA -1.093 54.979 56.100 -0.048 0.000 0.946 75 R CB 0.923 31.198 30.300 -0.042 0.000 1.127 75 R HN 0.268 nan 8.270 nan 0.000 0.473 76 Y N 1.960 122.187 120.300 -0.123 0.000 2.557 76 Y HA 0.362 4.888 4.550 -0.039 0.000 0.436 76 Y C -0.035 175.804 175.900 -0.101 0.000 1.403 76 Y CA -0.320 57.700 58.100 -0.134 0.000 1.960 76 Y CB 0.663 39.057 38.460 -0.109 0.000 1.785 76 Y HN 0.548 nan 8.280 nan 0.000 0.640 77 R N 0.970 121.042 120.500 -0.712 0.000 2.633 77 R HA 0.198 4.494 4.340 -0.074 0.000 0.256 77 R C -0.727 175.394 176.300 -0.298 0.000 1.131 77 R CA 0.306 56.041 56.100 -0.608 0.000 0.994 77 R CB 0.260 30.404 30.300 -0.259 0.000 1.261 77 R HN 0.989 nan 8.270 nan 0.000 0.446 78 N N 1.810 120.382 118.700 -0.214 0.000 2.961 78 N HA -0.268 4.427 4.740 -0.074 0.000 0.223 78 N C 0.619 176.069 175.510 -0.099 0.000 0.866 78 N CA 1.511 54.500 53.050 -0.101 0.000 1.030 78 N CB -0.842 37.607 38.487 -0.063 0.000 1.037 78 N HN 0.512 nan 8.380 nan 0.000 0.608 79 I N 0.915 121.376 120.570 -0.180 0.000 2.685 79 I HA -0.016 4.110 4.170 -0.074 0.000 0.251 79 I C 1.241 177.299 176.117 -0.098 0.000 1.102 79 I CA 0.323 61.511 61.300 -0.186 0.000 1.442 79 I CB 0.077 37.846 38.000 -0.386 0.000 1.194 79 I HN 0.206 nan 8.210 nan 0.000 0.448 80 E N 2.034 122.144 120.200 -0.151 0.000 2.314 80 E HA 0.325 4.631 4.350 -0.074 0.000 0.262 80 E C -0.770 175.819 176.600 -0.018 0.000 1.093 80 E CA -0.706 55.651 56.400 -0.072 0.000 0.908 80 E CB 0.947 30.579 29.700 -0.113 0.000 1.091 80 E HN -0.136 nan 8.360 nan 0.000 0.425 81 K N 1.996 122.418 120.400 0.037 0.000 2.378 81 K HA 0.460 4.735 4.320 -0.074 0.000 0.252 81 K C -0.718 175.919 176.600 0.062 0.000 0.931 81 K CA -0.642 55.683 56.287 0.063 0.000 0.794 81 K CB 1.753 34.300 32.500 0.078 0.000 1.181 81 K HN 0.575 nan 8.250 nan 0.000 0.425 82 I N 1.687 122.297 120.570 0.067 0.000 2.336 82 I HA 0.243 4.369 4.170 -0.074 0.000 0.292 82 I C -0.056 176.089 176.117 0.047 0.000 0.991 82 I CA -0.314 61.015 61.300 0.049 0.000 1.227 82 I CB 1.604 39.631 38.000 0.045 0.000 1.366 82 I HN 0.352 nan 8.210 nan 0.000 0.466 83 S N 6.529 122.257 115.700 0.047 0.000 2.566 83 S HA 0.604 5.030 4.470 -0.074 0.000 0.298 83 S C -0.426 174.193 174.600 0.031 0.000 1.083 83 S CA -0.783 57.439 58.200 0.037 0.000 0.978 83 S CB 2.176 65.400 63.200 0.040 0.000 1.073 83 S HN 0.486 nan 8.310 nan 0.000 0.491 84 M N 2.162 121.771 119.600 0.015 0.000 2.342 84 M HA 0.461 4.896 4.480 -0.074 0.000 0.332 84 M C -1.156 175.138 176.300 -0.011 0.000 1.166 84 M CA -0.531 54.773 55.300 0.005 0.000 1.086 84 M CB 0.717 33.316 32.600 -0.003 0.000 1.541 84 M HN 0.478 nan 8.290 nan 0.000 0.462 85 L N 1.567 122.780 121.223 -0.016 0.000 2.334 85 L HA 0.278 4.574 4.340 -0.074 0.000 0.277 85 L C 0.908 177.742 176.870 -0.061 0.000 1.075 85 L CA -0.095 54.722 54.840 -0.038 0.000 0.804 85 L CB 1.168 43.210 42.059 -0.028 0.000 1.174 85 L HN 0.795 nan 8.230 nan 0.000 0.438 86 E N 1.387 121.532 120.200 -0.091 0.000 2.162 86 E HA 0.061 4.367 4.350 -0.074 0.000 0.193 86 E C -0.154 176.369 176.600 -0.129 0.000 0.953 86 E CA 0.422 56.762 56.400 -0.101 0.000 0.849 86 E CB 0.710 30.341 29.700 -0.115 0.000 0.810 86 E HN 0.427 nan 8.360 nan 0.000 0.470 87 K N 0.169 120.467 120.400 -0.169 0.000 2.557 87 K HA 0.389 4.665 4.320 -0.074 0.000 0.257 87 K C -1.801 174.598 176.600 -0.334 0.000 0.933 87 K CA -0.256 55.859 56.287 -0.287 0.000 0.820 87 K CB 1.341 33.623 32.500 -0.363 0.000 1.330 87 K HN -0.006 nan 8.250 nan 0.000 0.432 88 I N 4.042 124.385 120.570 -0.379 0.000 2.437 88 I HA 0.414 4.540 4.170 -0.074 0.000 0.298 88 I C -0.862 175.005 176.117 -0.415 0.000 0.984 88 I CA -0.903 60.269 61.300 -0.214 0.000 1.214 88 I CB 1.075 39.019 38.000 -0.094 0.000 1.365 88 I HN 0.561 nan 8.210 nan 0.000 0.469 89 Y N 5.623 126.029 120.300 0.177 0.000 2.373 89 Y HA 0.533 5.039 4.550 -0.074 0.000 0.336 89 Y C -0.328 175.770 175.900 0.331 0.000 0.979 89 Y CA -0.541 57.704 58.100 0.242 0.000 1.080 89 Y CB 1.713 40.353 38.460 0.300 0.000 1.190 89 Y HN 0.309 nan 8.280 nan 0.000 0.446 90 I N 3.067 123.865 120.570 0.381 0.000 2.460 90 I HA 0.192 4.318 4.170 -0.074 0.000 0.298 90 I C 0.125 176.342 176.117 0.166 0.000 0.989 90 I CA -0.924 60.516 61.300 0.232 0.000 1.173 90 I CB 0.971 39.059 38.000 0.146 0.000 1.338 90 I HN 0.615 nan 8.210 nan 0.000 0.456 91 H N 8.325 127.202 119.070 -0.322 0.000 3.070 91 H HA 0.030 4.541 4.556 -0.074 0.000 0.313 91 H C -1.697 173.526 175.328 -0.175 0.000 0.997 91 H CA -1.100 54.510 56.048 -0.730 0.000 1.438 91 H CB 1.170 30.395 29.762 -0.894 0.000 1.455 91 H HN 0.369 nan 8.280 nan 0.000 0.575 92 P HA -0.129 nan 4.420 nan 0.000 0.219 92 P C 0.434 177.848 177.300 0.191 0.000 1.146 92 P CA 1.249 64.390 63.100 0.068 0.000 0.808 92 P CB 0.260 31.975 31.700 0.026 0.000 0.779 93 R N -1.240 119.498 120.500 0.397 0.000 2.586 93 R HA 0.127 4.423 4.340 -0.074 0.000 0.306 93 R C 0.188 176.563 176.300 0.126 0.000 1.079 93 R CA -0.753 55.478 56.100 0.218 0.000 1.083 93 R CB -0.548 29.844 30.300 0.153 0.000 1.306 93 R HN 0.129 nan 8.270 nan 0.000 0.567 94 Y N 1.849 122.193 120.300 0.073 0.000 2.729 94 Y HA -0.049 4.457 4.550 -0.073 0.000 0.331 94 Y C 0.018 175.924 175.900 0.009 0.000 1.208 94 Y CA -0.579 57.532 58.100 0.018 0.000 1.521 94 Y CB 0.132 38.661 38.460 0.116 0.000 1.233 94 Y HN -0.055 nan 8.280 nan 0.000 0.539 95 N N 8.537 127.095 118.700 -0.237 0.000 3.105 95 N HA 0.038 4.734 4.740 -0.074 0.000 0.256 95 N C -0.244 174.897 175.510 -0.615 0.000 1.174 95 N CA -0.538 52.236 53.050 -0.461 0.000 1.030 95 N CB -0.275 38.050 38.487 -0.269 0.000 1.305 95 N HN 0.773 nan 8.380 nan 0.000 0.509 96 W N 2.922 123.689 121.300 -0.888 0.000 2.888 96 W HA 0.142 4.758 4.660 -0.073 0.000 0.412 96 W C 0.892 177.220 176.519 -0.318 0.000 0.916 96 W CA -0.514 56.462 57.345 -0.614 0.000 2.070 96 W CB -0.860 28.271 29.460 -0.548 0.000 0.838 96 W HN 0.495 nan 8.180 nan 0.000 0.717 97 E N 3.010 123.004 120.200 -0.344 0.000 2.149 97 E HA -0.343 3.963 4.350 -0.074 0.000 0.215 97 E C 0.985 177.409 176.600 -0.293 0.000 1.055 97 E CA 2.755 58.991 56.400 -0.274 0.000 0.870 97 E CB -0.082 29.468 29.700 -0.251 0.000 0.764 97 E HN 0.461 nan 8.360 nan 0.000 0.463 98 N N -1.288 117.235 118.700 -0.294 0.000 2.193 98 N HA 0.040 4.736 4.740 -0.074 0.000 0.236 98 N C -0.120 175.206 175.510 -0.308 0.000 1.347 98 N CA 0.104 52.925 53.050 -0.381 0.000 0.812 98 N CB -0.348 37.959 38.487 -0.301 0.000 1.297 98 N HN 0.241 nan 8.380 nan 0.000 0.499 99 L N 0.280 121.413 121.223 -0.150 0.000 3.660 99 L HA -0.246 4.050 4.340 -0.074 0.000 0.440 99 L C -0.677 176.302 176.870 0.183 0.000 1.262 99 L CA 0.704 55.609 54.840 0.108 0.000 0.837 99 L CB -1.691 40.462 42.059 0.156 0.000 1.689 99 L HN 0.296 nan 8.230 nan 0.000 0.890 100 D N 1.298 121.740 120.400 0.071 0.000 2.348 100 D HA 0.366 4.961 4.640 -0.074 0.000 0.253 100 D C 0.805 177.149 176.300 0.073 0.000 1.161 100 D CA 0.062 54.097 54.000 0.059 0.000 0.876 100 D CB 0.492 41.277 40.800 -0.026 0.000 1.160 100 D HN 0.228 nan 8.370 nan 0.000 0.459 101 R N 2.084 122.597 120.500 0.022 0.000 3.261 101 R HA -0.198 4.098 4.340 -0.074 0.000 0.257 101 R C -0.875 175.436 176.300 0.018 0.000 1.014 101 R CA 0.423 56.457 56.100 -0.110 0.000 0.681 101 R CB -1.700 28.306 30.300 -0.491 0.000 1.155 101 R HN 0.468 nan 8.270 nan 0.000 0.424 102 D N 1.430 121.897 120.400 0.111 0.000 2.498 102 D HA 0.332 4.928 4.640 -0.074 0.000 0.229 102 D C -0.269 176.015 176.300 -0.026 0.000 1.188 102 D CA 0.196 54.229 54.000 0.056 0.000 1.028 102 D CB 0.181 41.132 40.800 0.252 0.000 1.087 102 D HN 0.392 nan 8.370 nan 0.000 0.510 103 I N 1.361 121.865 120.570 -0.110 0.000 2.722 103 I HA 0.628 4.754 4.170 -0.074 0.000 0.292 103 I C -1.810 174.314 176.117 0.012 0.000 1.267 103 I CA -0.522 60.780 61.300 0.003 0.000 1.036 103 I CB 1.621 39.659 38.000 0.064 0.000 1.281 103 I HN 0.293 nan 8.210 nan 0.000 0.423 104 A N 7.315 130.235 122.820 0.167 0.000 2.539 104 A HA 0.857 5.133 4.320 -0.074 0.000 0.296 104 A C -2.053 175.769 177.584 0.397 0.000 1.073 104 A CA -0.533 51.674 52.037 0.282 0.000 0.700 104 A CB 1.786 20.868 19.000 0.136 0.000 1.296 104 A HN 0.631 nan 8.150 nan 0.000 0.405 105 L N 1.167 122.699 121.223 0.516 0.000 2.346 105 L HA 0.675 4.971 4.340 -0.074 0.000 0.274 105 L C -0.624 176.558 176.870 0.521 0.000 1.007 105 L CA -0.347 54.791 54.840 0.496 0.000 0.818 105 L CB 2.074 44.383 42.059 0.418 0.000 1.284 105 L HN 0.773 nan 8.230 nan 0.000 0.424 106 M N 3.315 123.185 119.600 0.448 0.000 2.134 106 M HA 0.349 4.785 4.480 -0.074 0.000 0.310 106 M C -0.746 175.636 176.300 0.137 0.000 0.966 106 M CA -0.565 54.895 55.300 0.267 0.000 0.922 106 M CB 1.963 34.656 32.600 0.155 0.000 1.537 106 M HN 0.241 nan 8.290 nan 0.000 0.424 107 K N 4.210 124.521 120.400 -0.147 0.000 2.276 107 K HA 0.532 4.808 4.320 -0.074 0.000 0.285 107 K C -1.126 175.272 176.600 -0.338 0.000 1.062 107 K CA -0.221 55.647 56.287 -0.699 0.000 0.918 107 K CB 0.574 32.519 32.500 -0.925 0.000 1.055 107 K HN 0.690 nan 8.250 nan 0.000 0.477 108 L N 4.370 125.420 121.223 -0.290 0.000 2.453 108 L HA 0.197 4.493 4.340 -0.074 0.000 0.261 108 L C 1.532 178.319 176.870 -0.138 0.000 1.179 108 L CA -0.448 54.307 54.840 -0.140 0.000 0.813 108 L CB 0.600 42.617 42.059 -0.071 0.000 1.110 108 L HN 0.770 nan 8.230 nan 0.000 0.466 109 K N 0.238 120.590 120.400 -0.080 0.000 2.057 109 K HA -0.014 4.262 4.320 -0.074 0.000 0.206 109 K C 0.276 176.841 176.600 -0.059 0.000 1.050 109 K CA 1.292 57.539 56.287 -0.066 0.000 0.935 109 K CB 0.229 32.705 32.500 -0.040 0.000 0.715 109 K HN 0.342 nan 8.250 nan 0.000 0.439 110 K N -0.098 120.274 120.400 -0.046 0.000 2.512 110 K HA 0.348 4.624 4.320 -0.074 0.000 0.263 110 K C -2.868 173.714 176.600 -0.030 0.000 0.966 110 K CA -2.242 54.023 56.287 -0.036 0.000 0.851 110 K CB 1.872 34.358 32.500 -0.022 0.000 1.395 110 K HN -0.277 nan 8.250 nan 0.000 0.440 111 P HA 0.041 nan 4.420 nan 0.000 0.268 111 P C -0.558 176.735 177.300 -0.012 0.000 1.205 111 P CA -0.386 62.700 63.100 -0.023 0.000 0.771 111 P CB 0.427 32.098 31.700 -0.048 0.000 0.858 112 V N 0.885 120.818 119.914 0.032 0.000 2.686 112 V HA 0.637 4.713 4.120 -0.074 0.000 0.295 112 V C 0.437 176.522 176.094 -0.014 0.000 1.057 112 V CA -1.049 61.294 62.300 0.073 0.000 1.012 112 V CB 0.811 32.749 31.823 0.192 0.000 1.006 112 V HN 0.611 nan 8.190 nan 0.000 0.477 113 A N 3.478 126.296 122.820 -0.004 0.000 2.301 113 A HA 0.812 5.088 4.320 -0.074 0.000 0.312 113 A C -0.468 177.180 177.584 0.106 0.000 1.182 113 A CA -0.402 51.573 52.037 -0.103 0.000 0.826 113 A CB 0.237 19.210 19.000 -0.045 0.000 1.134 113 A HN 0.561 nan 8.150 nan 0.000 0.501 114 F N 1.192 121.176 119.950 0.056 0.000 2.399 114 F HA 0.617 5.099 4.527 -0.077 0.000 0.313 114 F C 1.311 177.151 175.800 0.066 0.000 1.202 114 F CA -0.187 57.859 58.000 0.076 0.000 1.192 114 F CB 0.930 39.987 39.000 0.095 0.000 1.256 114 F HN 0.794 nan 8.300 nan 0.000 0.558 115 S N -0.852 115.008 115.700 0.267 0.000 2.724 115 S HA 0.294 4.720 4.470 -0.074 0.000 0.278 115 S C 0.006 174.581 174.600 -0.042 0.000 1.190 115 S CA -0.676 57.578 58.200 0.090 0.000 0.860 115 S CB 0.937 64.199 63.200 0.103 0.000 1.206 115 S HN 0.329 nan 8.310 nan 0.000 0.507 116 D N 0.054 120.271 120.400 -0.304 0.000 2.221 116 D HA 0.038 4.634 4.640 -0.074 0.000 0.204 116 D C 0.940 176.898 176.300 -0.571 0.000 0.982 116 D CA 1.731 55.398 54.000 -0.555 0.000 0.857 116 D CB -0.274 39.963 40.800 -0.938 0.000 0.934 116 D HN 0.626 nan 8.370 nan 0.000 0.475 117 Y N -0.953 119.348 120.300 0.001 0.000 2.442 117 Y HA 0.355 4.883 4.550 -0.037 0.000 0.250 117 Y C 0.720 176.617 175.900 -0.004 0.000 1.113 117 Y CA -0.262 57.826 58.100 -0.021 0.000 1.273 117 Y CB 0.985 39.436 38.460 -0.015 0.000 1.138 117 Y HN -0.214 nan 8.280 nan 0.000 0.522 118 I N 0.768 121.416 120.570 0.131 0.000 2.420 118 I HA 0.309 4.435 4.170 -0.074 0.000 0.282 118 I C -1.223 174.947 176.117 0.088 0.000 1.019 118 I CA -0.421 60.960 61.300 0.135 0.000 1.130 118 I CB 1.121 39.247 38.000 0.210 0.000 1.262 118 I HN 0.076 nan 8.210 nan 0.000 0.454 119 H N 7.350 126.335 119.070 -0.142 0.000 3.029 119 H HA 0.430 4.941 4.556 -0.075 0.000 0.358 119 H C -2.872 172.364 175.328 -0.153 0.000 1.129 119 H CA -1.137 54.731 56.048 -0.300 0.000 1.230 119 H CB 2.977 32.674 29.762 -0.108 0.000 1.827 119 H HN 0.199 nan 8.280 nan 0.000 0.530 120 P HA 0.077 nan 4.420 nan 0.000 0.272 120 P C -0.642 176.660 177.300 0.003 0.000 1.240 120 P CA -0.276 62.701 63.100 -0.204 0.000 0.791 120 P CB 1.638 33.141 31.700 -0.328 0.000 0.978 121 V N 0.988 120.833 119.914 -0.116 0.000 2.975 121 V HA 0.319 4.395 4.120 -0.074 0.000 0.318 121 V C -0.371 175.544 176.094 -0.297 0.000 1.077 121 V CA -0.646 61.383 62.300 -0.452 0.000 1.000 121 V CB 1.671 32.893 31.823 -1.003 0.000 1.066 121 V HN 0.676 nan 8.190 nan 0.000 0.452 122 c N 5.182 123.557 118.600 -0.375 0.000 2.452 122 c HA 0.492 5.018 4.570 -0.074 0.000 0.379 122 c C 0.270 174.320 174.090 -0.067 0.000 1.275 122 c CA -0.966 55.189 56.329 -0.290 0.000 2.056 122 c CB -0.264 41.826 42.510 -0.699 0.000 2.506 122 c HN 0.712 nan 8.230 nan 0.000 0.560 123 L N 5.813 127.072 121.223 0.059 0.000 2.397 123 L HA 0.327 4.623 4.340 -0.074 0.000 0.271 123 L C -1.564 175.491 176.870 0.307 0.000 1.148 123 L CA -1.044 53.895 54.840 0.164 0.000 0.825 123 L CB 0.612 42.746 42.059 0.126 0.000 1.117 123 L HN 0.480 nan 8.230 nan 0.000 0.456 124 P HA 0.135 nan 4.420 nan 0.000 0.276 124 P C -1.568 175.778 177.300 0.078 0.000 1.244 124 P CA -0.512 62.663 63.100 0.126 0.000 0.801 124 P CB 0.981 32.675 31.700 -0.009 0.000 1.006 125 D N -0.815 119.501 120.400 -0.140 0.000 2.326 125 D HA 0.288 4.884 4.640 -0.074 0.000 0.251 125 D C 1.399 177.342 176.300 -0.595 0.000 1.023 125 D CA -0.983 52.922 54.000 -0.158 0.000 0.966 125 D CB 1.140 41.885 40.800 -0.092 0.000 1.156 125 D HN 0.204 nan 8.370 nan 0.000 0.494 126 R N -0.191 119.952 120.500 -0.594 0.000 2.133 126 R HA -0.253 4.043 4.340 -0.074 0.000 0.247 126 R C 1.010 177.008 176.300 -0.502 0.000 1.151 126 R CA 1.832 57.469 56.100 -0.771 0.000 0.971 126 R CB -0.011 30.202 30.300 -0.146 0.000 0.866 126 R HN 0.575 nan 8.270 nan 0.000 0.447 127 E N -0.719 119.285 120.200 -0.328 0.000 2.122 127 E HA 0.007 4.313 4.350 -0.074 0.000 0.190 127 E C 0.213 176.639 176.600 -0.290 0.000 0.977 127 E CA 0.873 57.127 56.400 -0.243 0.000 0.820 127 E CB 0.166 29.768 29.700 -0.163 0.000 0.770 127 E HN 0.117 nan 8.360 nan 0.000 0.462 128 T N 1.639 115.968 114.554 -0.375 0.000 2.769 128 T HA 0.220 4.526 4.350 -0.074 0.000 0.293 128 T C 0.893 175.355 174.700 -0.397 0.000 0.931 128 T CA 0.308 62.146 62.100 -0.437 0.000 1.139 128 T CB 0.307 68.737 68.868 -0.731 0.000 0.881 128 T HN 0.194 nan 8.240 nan 0.000 0.532 129 L N 1.100 122.249 121.223 -0.124 0.000 1.988 129 L HA -0.117 4.179 4.340 -0.074 0.000 0.490 129 L C 0.349 177.136 176.870 -0.138 0.000 0.728 129 L CA 0.131 54.956 54.840 -0.025 0.000 3.008 129 L CB -0.871 41.152 42.059 -0.059 0.000 0.828 129 L HN 0.430 nan 8.230 nan 0.000 0.711 130 L N 2.946 124.018 121.223 -0.251 0.000 2.395 130 L HA 0.317 4.613 4.340 -0.074 0.000 0.268 130 L C 0.238 176.874 176.870 -0.390 0.000 1.223 130 L CA 1.314 55.944 54.840 -0.350 0.000 1.093 130 L CB 0.076 41.884 42.059 -0.419 0.000 1.349 130 L HN 0.106 nan 8.230 nan 0.000 0.427 131 Q N 2.196 121.687 119.800 -0.515 0.000 2.397 131 Q HA 0.669 4.965 4.340 -0.074 0.000 0.275 131 Q C -0.443 175.283 176.000 -0.456 0.000 1.090 131 Q CA -1.023 54.423 55.803 -0.595 0.000 0.809 131 Q CB 2.046 30.182 28.738 -1.003 0.000 1.362 131 Q HN 0.584 nan 8.270 nan 0.000 0.431 132 A N 0.566 123.213 122.820 -0.287 0.000 2.548 132 A HA 0.428 4.704 4.320 -0.074 0.000 0.247 132 A C 1.131 178.673 177.584 -0.070 0.000 1.067 132 A CA 1.310 53.253 52.037 -0.157 0.000 0.757 132 A CB -0.702 18.227 19.000 -0.119 0.000 0.996 132 A HN 1.042 nan 8.150 nan 0.000 0.504 133 G N 0.987 109.795 108.800 0.014 0.000 2.259 133 G HA2 -0.200 3.716 3.960 -0.074 0.000 0.217 133 G HA3 -0.200 3.716 3.960 -0.074 0.000 0.217 133 G C -0.025 175.017 174.900 0.236 0.000 1.001 133 G CA 0.138 45.309 45.100 0.117 0.000 0.627 133 G HN 0.725 nan 8.290 nan 0.000 0.501 134 Y N 2.500 122.766 120.300 -0.056 0.000 2.359 134 Y HA 0.564 5.069 4.550 -0.074 0.000 0.334 134 Y C 1.129 177.011 175.900 -0.031 0.000 1.058 134 Y CA -0.880 57.189 58.100 -0.053 0.000 1.244 134 Y CB 0.753 39.168 38.460 -0.075 0.000 1.187 134 Y HN 0.095 nan 8.280 nan 0.000 0.510 135 K N 1.863 122.307 120.400 0.073 0.000 2.118 135 K HA 0.665 4.941 4.320 -0.074 0.000 0.264 135 K C 0.348 176.933 176.600 -0.026 0.000 1.000 135 K CA -0.480 55.822 56.287 0.025 0.000 0.929 135 K CB 1.181 33.676 32.500 -0.007 0.000 1.021 135 K HN 0.869 nan 8.250 nan 0.000 0.463 136 G N 0.733 109.450 108.800 -0.138 0.000 2.798 136 G HA2 0.569 4.485 3.960 -0.074 0.000 0.286 136 G HA3 0.569 4.485 3.960 -0.074 0.000 0.286 136 G C -1.551 172.991 174.900 -0.597 0.000 1.389 136 G CA -0.657 44.069 45.100 -0.623 0.000 0.894 136 G HN 0.519 nan 8.290 nan 0.000 0.488 137 R N -0.465 119.625 120.500 -0.684 0.000 2.621 137 R HA 0.638 4.934 4.340 -0.074 0.000 0.284 137 R C -1.768 174.363 176.300 -0.280 0.000 0.998 137 R CA -0.451 55.466 56.100 -0.304 0.000 0.895 137 R CB 2.277 32.494 30.300 -0.138 0.000 1.195 137 R HN 0.390 nan 8.270 nan 0.000 0.450 138 V N 2.774 122.634 119.914 -0.089 0.000 2.680 138 V HA 0.613 4.689 4.120 -0.074 0.000 0.309 138 V C -0.320 175.779 176.094 0.009 0.000 1.052 138 V CA -0.594 61.735 62.300 0.049 0.000 0.908 138 V CB 2.028 33.975 31.823 0.207 0.000 1.001 138 V HN 1.010 nan 8.190 nan 0.000 0.431 139 T N 0.082 114.637 114.554 0.000 0.000 2.900 139 T HA 0.951 5.257 4.350 -0.074 0.000 0.303 139 T C -0.289 174.329 174.700 -0.138 0.000 1.142 139 T CA -0.332 61.703 62.100 -0.108 0.000 1.007 139 T CB 2.135 70.889 68.868 -0.190 0.000 1.156 139 T HN 1.527 nan 8.240 nan 0.000 0.490 140 G N -0.386 108.254 108.800 -0.266 0.000 2.338 140 G HA2 0.402 4.318 3.960 -0.074 0.000 0.295 140 G HA3 0.402 4.318 3.960 -0.074 0.000 0.295 140 G C -1.112 173.651 174.900 -0.227 0.000 1.461 140 G CA -0.840 44.121 45.100 -0.231 0.000 0.817 140 G HN 0.682 nan 8.290 nan 0.000 0.556 141 W N 0.978 122.302 121.300 0.039 0.000 3.132 141 W HA 0.343 4.959 4.660 -0.074 0.000 0.364 141 W C 1.185 177.727 176.519 0.037 0.000 1.129 141 W CA 0.010 57.370 57.345 0.025 0.000 1.815 141 W CB 0.735 30.209 29.460 0.023 0.000 1.099 141 W HN 0.824 nan 8.180 nan 0.000 0.605 142 G N 1.479 110.419 108.800 0.233 0.000 2.525 142 G HA2 -0.035 3.881 3.960 -0.074 0.000 0.276 142 G HA3 -0.035 3.881 3.960 -0.074 0.000 0.276 142 G C 0.216 175.188 174.900 0.120 0.000 1.388 142 G CA -0.477 44.721 45.100 0.164 0.000 1.050 142 G HN -0.113 nan 8.290 nan 0.000 0.520 143 N N -0.193 118.566 118.700 0.098 0.000 2.458 143 N HA 0.034 4.730 4.740 -0.074 0.000 0.258 143 N C 1.273 176.823 175.510 0.067 0.000 1.219 143 N CA -0.075 53.021 53.050 0.077 0.000 0.902 143 N CB 1.419 39.947 38.487 0.068 0.000 1.076 143 N HN 0.305 nan 8.380 nan 0.000 0.455 144 L N 1.013 122.271 121.223 0.058 0.000 2.492 144 L HA 0.068 4.364 4.340 -0.074 0.000 0.223 144 L C 0.521 177.417 176.870 0.044 0.000 1.132 144 L CA 0.981 55.850 54.840 0.048 0.000 0.850 144 L CB -0.008 42.076 42.059 0.043 0.000 0.966 144 L HN 0.410 nan 8.230 nan 0.000 0.454 145 K N -0.902 119.524 120.400 0.044 0.000 2.575 145 K HA 0.209 4.485 4.320 -0.074 0.000 0.279 145 K C -0.786 175.839 176.600 0.040 0.000 0.969 145 K CA -0.689 55.621 56.287 0.039 0.000 0.868 145 K CB 2.489 35.008 32.500 0.032 0.000 1.457 145 K HN -0.159 nan 8.250 nan 0.000 0.426 151 Q N 1.820 121.652 119.800 0.054 0.000 2.205 151 Q HA 0.674 4.970 4.340 -0.074 0.000 0.249 151 Q C -2.007 174.036 176.000 0.072 0.000 0.948 151 Q CA -1.612 54.235 55.803 0.073 0.000 0.895 151 Q CB 1.795 30.583 28.738 0.083 0.000 1.249 151 Q HN 0.486 nan 8.270 nan 0.000 0.458 152 P HA 0.042 nan 4.420 nan 0.000 0.277 152 P C -0.096 177.252 177.300 0.081 0.000 1.271 152 P CA -0.268 62.877 63.100 0.076 0.000 0.795 152 P CB 1.455 33.197 31.700 0.070 0.000 1.101 153 S N -0.291 115.439 115.700 0.050 0.000 2.371 153 S HA 0.047 4.473 4.470 -0.074 0.000 0.221 153 S C 0.941 175.560 174.600 0.031 0.000 1.036 153 S CA 0.954 59.174 58.200 0.033 0.000 0.965 153 S CB -0.576 62.633 63.200 0.015 0.000 0.845 153 S HN 0.448 nan 8.310 nan 0.000 0.475 154 V N -0.580 119.328 119.914 -0.010 0.000 3.126 154 V HA 0.684 4.760 4.120 -0.074 0.000 0.314 154 V C -0.207 175.835 176.094 -0.086 0.000 1.138 154 V CA -1.448 60.767 62.300 -0.141 0.000 1.034 154 V CB 1.055 32.558 31.823 -0.533 0.000 1.075 154 V HN 0.323 nan 8.190 nan 0.000 0.442 155 L N 2.551 123.633 121.223 -0.236 0.000 2.578 155 L HA 0.231 4.527 4.340 -0.074 0.000 0.279 155 L C 0.250 176.945 176.870 -0.292 0.000 1.227 155 L CA 1.198 55.722 54.840 -0.527 0.000 0.900 155 L CB -0.047 41.678 42.059 -0.557 0.000 1.144 155 L HN 0.833 nan 8.230 nan 0.000 0.496 156 Q N 3.900 123.537 119.800 -0.271 0.000 2.204 156 Q HA 0.661 4.957 4.340 -0.074 0.000 0.254 156 Q C -1.059 174.853 176.000 -0.146 0.000 0.981 156 Q CA -0.600 55.119 55.803 -0.139 0.000 0.897 156 Q CB 2.264 30.958 28.738 -0.073 0.000 1.273 156 Q HN 0.571 nan 8.270 nan 0.000 0.464 157 V N 0.297 120.159 119.914 -0.085 0.000 2.932 157 V HA 0.735 4.811 4.120 -0.074 0.000 0.307 157 V C -1.633 174.446 176.094 -0.024 0.000 1.147 157 V CA -0.647 61.608 62.300 -0.076 0.000 0.951 157 V CB 2.411 34.170 31.823 -0.106 0.000 1.031 157 V HN 0.526 nan 8.190 nan 0.000 0.426 158 V N 5.401 125.314 119.914 -0.001 0.000 2.971 158 V HA 0.699 4.775 4.120 -0.074 0.000 0.309 158 V C -1.385 174.730 176.094 0.036 0.000 1.130 158 V CA -0.665 61.661 62.300 0.044 0.000 0.964 158 V CB 2.774 34.648 31.823 0.084 0.000 1.029 158 V HN 0.984 nan 8.190 nan 0.000 0.427 159 N N 5.509 124.248 118.700 0.065 0.000 2.417 159 N HA 0.657 5.353 4.740 -0.074 0.000 0.274 159 N C -1.257 174.290 175.510 0.062 0.000 0.987 159 N CA -0.171 52.901 53.050 0.036 0.000 0.912 159 N CB 1.861 40.380 38.487 0.052 0.000 1.177 159 N HN 0.546 nan 8.380 nan 0.000 0.490 160 L N 2.827 124.049 121.223 -0.003 0.000 2.362 160 L HA 0.591 4.886 4.340 -0.074 0.000 0.271 160 L C -2.261 174.535 176.870 -0.123 0.000 1.002 160 L CA -2.006 52.765 54.840 -0.114 0.000 0.818 160 L CB 2.823 44.919 42.059 0.062 0.000 1.298 160 L HN 0.231 nan 8.230 nan 0.000 0.420 161 P HA 0.225 nan 4.420 nan 0.000 0.279 161 P C -0.488 176.784 177.300 -0.048 0.000 1.239 161 P CA -0.190 62.823 63.100 -0.145 0.000 0.789 161 P CB 1.030 32.601 31.700 -0.215 0.000 0.933 162 I N 2.012 122.589 120.570 0.013 0.000 2.696 162 I HA 0.096 4.222 4.170 -0.074 0.000 0.284 162 I C 0.587 176.639 176.117 -0.108 0.000 1.129 162 I CA -0.119 61.153 61.300 -0.047 0.000 1.410 162 I CB 0.627 38.561 38.000 -0.109 0.000 1.399 162 I HN 0.064 nan 8.210 nan 0.000 0.579 163 V N 4.647 124.461 119.914 -0.167 0.000 2.667 163 V HA 0.234 4.310 4.120 -0.074 0.000 0.308 163 V C -0.359 175.613 176.094 -0.203 0.000 1.048 163 V CA -0.976 61.180 62.300 -0.240 0.000 0.928 163 V CB 1.814 33.344 31.823 -0.489 0.000 1.004 163 V HN 0.632 nan 8.190 nan 0.000 0.444 164 E N 2.629 122.726 120.200 -0.172 0.000 2.417 164 E HA 0.121 4.427 4.350 -0.074 0.000 0.261 164 E C 1.065 177.598 176.600 -0.112 0.000 1.000 164 E CA 0.050 56.377 56.400 -0.121 0.000 0.919 164 E CB 0.229 29.876 29.700 -0.088 0.000 0.955 164 E HN 0.381 nan 8.360 nan 0.000 0.455 165 R N 3.815 124.277 120.500 -0.063 0.000 2.159 165 R HA -0.218 4.078 4.340 -0.074 0.000 0.252 165 R C -0.788 175.513 176.300 0.001 0.000 1.144 165 R CA 1.928 58.019 56.100 -0.016 0.000 0.961 165 R CB -1.558 28.755 30.300 0.021 0.000 0.877 165 R HN 0.508 nan 8.270 nan 0.000 0.444 166 P HA -0.220 nan 4.420 nan 0.000 0.216 166 P C 1.573 178.883 177.300 0.016 0.000 1.167 166 P CA 1.433 64.538 63.100 0.009 0.000 0.933 166 P CB -0.119 31.580 31.700 -0.001 0.000 0.793 167 V N -0.949 118.949 119.914 -0.026 0.000 2.392 167 V HA -0.304 3.772 4.120 -0.074 0.000 0.249 167 V C 2.647 178.725 176.094 -0.027 0.000 1.059 167 V CA 2.082 64.359 62.300 -0.037 0.000 1.051 167 V CB -1.493 30.248 31.823 -0.137 0.000 0.658 167 V HN 0.238 nan 8.190 nan 0.000 0.455 168 c N -0.607 117.946 118.600 -0.078 0.000 2.436 168 c HA -0.127 4.398 4.570 -0.074 0.000 0.277 168 c C 2.834 177.087 174.090 0.272 0.000 1.241 168 c CA 0.704 57.056 56.329 0.037 0.000 1.721 168 c CB -0.907 41.576 42.510 -0.044 0.000 2.043 168 c HN 0.463 nan 8.230 nan 0.000 0.472 169 K N 0.830 121.344 120.400 0.190 0.000 2.032 169 K HA -0.138 4.138 4.320 -0.074 0.000 0.209 169 K C 1.350 178.038 176.600 0.148 0.000 1.048 169 K CA 1.601 57.991 56.287 0.172 0.000 0.927 169 K CB -0.791 31.776 32.500 0.112 0.000 0.712 169 K HN 0.475 nan 8.250 nan 0.000 0.441 170 D N 0.141 120.616 120.400 0.126 0.000 2.378 170 D HA -0.075 4.520 4.640 -0.074 0.000 0.222 170 D C 1.528 177.917 176.300 0.149 0.000 0.980 170 D CA 0.767 54.837 54.000 0.116 0.000 0.907 170 D CB 0.024 40.880 40.800 0.094 0.000 0.899 170 D HN 0.229 nan 8.370 nan 0.000 0.527 171 S N -1.953 113.878 115.700 0.218 0.000 2.535 171 S HA 0.104 4.530 4.470 -0.074 0.000 0.214 171 S C 0.884 175.606 174.600 0.204 0.000 0.980 171 S CA -0.221 58.127 58.200 0.246 0.000 0.907 171 S CB 0.674 64.126 63.200 0.420 0.000 0.790 171 S HN 0.068 nan 8.310 nan 0.000 0.510 172 T N 0.087 114.747 114.554 0.177 0.000 2.816 172 T HA 0.487 4.792 4.350 -0.074 0.000 0.299 172 T C -0.171 174.570 174.700 0.069 0.000 1.230 172 T CA -0.800 61.377 62.100 0.129 0.000 1.007 172 T CB 1.612 70.584 68.868 0.173 0.000 1.289 172 T HN 0.108 nan 8.240 nan 0.000 0.508 173 R N 0.803 121.317 120.500 0.022 0.000 2.312 173 R HA 0.320 4.616 4.340 -0.074 0.000 0.205 173 R C 0.511 176.772 176.300 -0.065 0.000 0.904 173 R CA -0.004 56.086 56.100 -0.017 0.000 1.052 173 R CB 0.202 30.481 30.300 -0.034 0.000 1.014 173 R HN 0.467 nan 8.270 nan 0.000 0.503 174 I N 1.907 122.413 120.570 -0.106 0.000 2.474 174 I HA 0.077 4.202 4.170 -0.074 0.000 0.287 174 I C 0.746 176.796 176.117 -0.112 0.000 1.048 174 I CA -0.294 60.876 61.300 -0.216 0.000 1.383 174 I CB 0.759 38.444 38.000 -0.526 0.000 1.412 174 I HN -0.010 nan 8.210 nan 0.000 0.531 175 R N 5.958 126.391 120.500 -0.112 0.000 2.343 175 R HA 0.284 4.580 4.340 -0.074 0.000 0.326 175 R C -0.577 175.722 176.300 -0.001 0.000 1.055 175 R CA -0.256 55.817 56.100 -0.046 0.000 0.961 175 R CB 0.125 30.388 30.300 -0.062 0.000 0.978 175 R HN 0.488 nan 8.270 nan 0.000 0.443 176 I N 3.776 124.389 120.570 0.072 0.000 2.428 176 I HA 0.099 4.225 4.170 -0.074 0.000 0.289 176 I C 0.988 177.176 176.117 0.118 0.000 1.019 176 I CA 0.076 61.469 61.300 0.155 0.000 1.351 176 I CB 1.730 39.877 38.000 0.245 0.000 1.412 176 I HN 0.690 nan 8.210 nan 0.000 0.513 177 T N 0.011 114.642 114.554 0.129 0.000 2.919 177 T HA 0.280 4.586 4.350 -0.074 0.000 0.282 177 T C 0.514 175.274 174.700 0.100 0.000 1.020 177 T CA -0.750 61.400 62.100 0.083 0.000 0.994 177 T CB 1.528 70.425 68.868 0.050 0.000 1.180 177 T HN 0.466 nan 8.240 nan 0.000 0.566 178 D N 0.394 120.829 120.400 0.058 0.000 2.347 178 D HA -0.004 4.592 4.640 -0.074 0.000 0.215 178 D C 0.640 176.965 176.300 0.042 0.000 0.976 178 D CA 0.453 54.483 54.000 0.049 0.000 0.884 178 D CB -0.030 40.770 40.800 -0.001 0.000 0.915 178 D HN 0.443 nan 8.370 nan 0.000 0.526 179 N N 0.370 119.103 118.700 0.055 0.000 2.375 179 N HA 0.093 4.789 4.740 -0.074 0.000 0.220 179 N C 0.008 175.643 175.510 0.209 0.000 1.170 179 N CA 0.283 53.379 53.050 0.076 0.000 0.833 179 N CB 0.419 38.921 38.487 0.025 0.000 1.069 179 N HN 0.271 nan 8.380 nan 0.000 0.479 180 M N -0.036 119.728 119.600 0.274 0.000 2.520 180 M HA 0.414 4.850 4.480 -0.074 0.000 0.280 180 M C -1.492 174.972 176.300 0.273 0.000 1.232 180 M CA -0.932 54.514 55.300 0.243 0.000 0.892 180 M CB 2.498 35.273 32.600 0.291 0.000 1.728 180 M HN 0.002 nan 8.290 nan 0.000 0.475 181 F N -0.079 119.886 119.950 0.025 0.000 2.685 181 F HA 0.934 5.416 4.527 -0.074 0.000 0.315 181 F C -1.100 174.462 175.800 -0.397 0.000 1.126 181 F CA -1.447 56.462 58.000 -0.151 0.000 0.950 181 F CB 0.909 39.784 39.000 -0.207 0.000 1.360 181 F HN 0.821 nan 8.300 nan 0.000 0.469 182 c N 1.537 119.840 118.600 -0.495 0.000 2.707 182 c HA 1.012 5.538 4.570 -0.074 0.000 0.313 182 c C -0.611 173.283 174.090 -0.326 0.000 1.209 182 c CA -0.084 55.763 56.329 -0.803 0.000 1.635 182 c CB 0.712 42.358 42.510 -1.440 0.000 2.206 182 c HN 1.497 nan 8.230 nan 0.000 0.485 183 A N 2.016 124.739 122.820 -0.163 0.000 2.449 183 A HA 0.758 5.033 4.320 -0.074 0.000 0.302 183 A C -1.391 176.268 177.584 0.125 0.000 1.048 183 A CA -0.495 51.533 52.037 -0.014 0.000 0.708 183 A CB 0.695 19.690 19.000 -0.008 0.000 1.274 183 A HN 0.918 nan 8.150 nan 0.000 0.410 184 Y N 1.551 121.974 120.300 0.204 0.000 2.336 184 Y HA 0.199 4.705 4.550 -0.074 0.000 0.331 184 Y C 1.568 177.599 175.900 0.218 0.000 1.211 184 Y CA -0.290 57.912 58.100 0.169 0.000 1.346 184 Y CB 0.995 39.516 38.460 0.101 0.000 1.271 184 Y HN 0.645 nan 8.280 nan 0.000 0.538 185 K N 1.395 122.012 120.400 0.362 0.000 2.288 185 K HA -0.064 4.212 4.320 -0.074 0.000 0.201 185 K C 0.330 177.038 176.600 0.179 0.000 1.048 185 K CA 0.473 56.932 56.287 0.286 0.000 0.956 185 K CB -0.240 32.389 32.500 0.214 0.000 0.746 185 K HN 0.680 nan 8.250 nan 0.000 0.461 186 K N 0.812 120.992 120.400 -0.368 0.000 2.355 186 K HA -0.276 4.000 4.320 -0.074 0.000 0.431 186 K C 0.200 176.542 176.600 -0.429 0.000 1.858 186 K CA 1.400 57.330 56.287 -0.595 0.000 1.425 186 K CB 0.110 31.822 32.500 -1.313 0.000 1.203 186 K HN 0.412 nan 8.250 nan 0.000 0.676 187 R N -0.431 119.949 120.500 -0.200 0.000 2.766 187 R HA 0.806 5.102 4.340 -0.074 0.000 0.270 187 R C -0.569 175.849 176.300 0.197 0.000 1.035 187 R CA -0.750 55.406 56.100 0.093 0.000 0.911 187 R CB 1.941 32.265 30.300 0.039 0.000 1.243 187 R HN 0.825 nan 8.270 nan 0.000 0.460 188 G N 0.245 109.174 108.800 0.214 0.000 2.347 188 G HA2 0.364 4.280 3.960 -0.074 0.000 0.303 188 G HA3 0.364 4.280 3.960 -0.074 0.000 0.303 188 G C -2.181 172.817 174.900 0.163 0.000 1.481 188 G CA -0.116 45.089 45.100 0.175 0.000 0.914 188 G HN 0.791 nan 8.290 nan 0.000 0.638 189 D N -1.254 119.226 120.400 0.134 0.000 2.764 189 D HA 0.702 5.298 4.640 -0.074 0.000 0.293 189 D C 0.214 176.588 176.300 0.123 0.000 1.287 189 D CA 0.603 54.683 54.000 0.132 0.000 0.768 189 D CB 1.192 42.047 40.800 0.093 0.000 1.288 189 D HN 1.142 nan 8.370 nan 0.000 0.426 190 A N -0.223 122.671 122.820 0.124 0.000 2.259 190 A HA 0.780 5.056 4.320 -0.074 0.000 0.278 190 A C 0.013 177.643 177.584 0.076 0.000 1.107 190 A CA -0.023 52.078 52.037 0.106 0.000 0.828 190 A CB 0.673 19.730 19.000 0.095 0.000 1.111 190 A HN 0.751 nan 8.150 nan 0.000 0.498 191 c N -2.780 115.868 118.600 0.080 0.000 3.266 191 c HA 0.662 5.188 4.570 -0.074 0.000 0.369 191 c C 0.338 174.483 174.090 0.091 0.000 1.580 191 c CA 0.349 56.724 56.329 0.076 0.000 1.165 191 c CB 0.466 43.018 42.510 0.071 0.000 1.835 191 c HN 1.425 nan 8.230 nan 0.000 0.433 192 E N -0.102 120.150 120.200 0.087 0.000 2.452 192 E HA 0.396 4.702 4.350 -0.074 0.000 0.261 192 E C 1.274 177.940 176.600 0.110 0.000 0.987 192 E CA 0.848 57.307 56.400 0.098 0.000 0.926 192 E CB -0.372 29.375 29.700 0.079 0.000 0.934 192 E HN 2.557 nan 8.360 nan 0.000 0.452 193 G N 1.720 110.597 108.800 0.128 0.000 2.279 193 G HA2 -0.264 3.652 3.960 -0.074 0.000 0.223 193 G HA3 -0.264 3.652 3.960 -0.074 0.000 0.223 193 G C 1.014 176.014 174.900 0.167 0.000 1.015 193 G CA 0.614 45.799 45.100 0.142 0.000 0.621 193 G HN 0.603 nan 8.290 nan 0.000 0.506 194 D N 1.314 121.805 120.400 0.152 0.000 2.289 194 D HA 0.176 4.772 4.640 -0.074 0.000 0.207 194 D C 1.491 177.879 176.300 0.148 0.000 0.966 194 D CA 0.885 54.974 54.000 0.148 0.000 0.868 194 D CB -0.087 40.788 40.800 0.124 0.000 0.943 194 D HN 0.393 nan 8.370 nan 0.000 0.514 195 S N -0.480 115.310 115.700 0.150 0.000 2.599 195 S HA 0.211 4.637 4.470 -0.074 0.000 0.303 195 S C 1.583 176.220 174.600 0.063 0.000 1.267 195 S CA 0.953 59.231 58.200 0.130 0.000 1.055 195 S CB 0.619 63.933 63.200 0.190 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.019 110.844 108.800 0.041 0.000 2.225 196 G HA2 -0.185 3.731 3.960 -0.074 0.000 0.254 196 G HA3 -0.185 3.731 3.960 -0.074 0.000 0.254 196 G C 0.396 175.376 174.900 0.134 0.000 0.988 196 G CA 0.024 45.157 45.100 0.055 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.527 197 G N 0.515 109.411 108.800 0.160 0.000 2.580 197 G HA2 0.655 4.571 3.960 -0.074 0.000 0.278 197 G HA3 0.655 4.571 3.960 -0.074 0.000 0.278 197 G C -2.144 172.884 174.900 0.213 0.000 1.212 197 G CA -0.486 44.722 45.100 0.179 0.000 0.939 197 G HN 0.307 nan 8.290 nan 0.000 0.513 198 P HA 0.259 nan 4.420 nan 0.000 0.284 198 P C -1.406 176.039 177.300 0.242 0.000 1.253 198 P CA -0.380 62.850 63.100 0.217 0.000 0.800 198 P CB 1.395 33.203 31.700 0.179 0.000 0.961 199 F N 5.148 125.151 119.950 0.088 0.000 2.388 199 F HA 0.410 4.894 4.527 -0.073 0.000 0.358 199 F C -0.524 175.302 175.800 0.042 0.000 1.122 199 F CA -0.531 57.466 58.000 -0.005 0.000 1.056 199 F CB 0.939 39.825 39.000 -0.191 0.000 1.155 199 F HN 0.182 nan 8.300 nan 0.000 0.461 200 V N 4.422 124.192 119.914 -0.240 0.000 2.864 200 V HA 0.694 4.769 4.120 -0.074 0.000 0.314 200 V C -0.758 175.318 176.094 -0.029 0.000 1.073 200 V CA -0.958 61.318 62.300 -0.040 0.000 0.956 200 V CB 1.984 33.821 31.823 0.022 0.000 1.023 200 V HN 0.889 nan 8.190 nan 0.000 0.435 201 M N 2.753 122.427 119.600 0.124 0.000 2.530 201 M HA 0.539 4.975 4.480 -0.074 0.000 0.307 201 M C -0.674 175.599 176.300 -0.044 0.000 1.161 201 M CA -0.579 54.754 55.300 0.056 0.000 0.903 201 M CB 2.633 35.229 32.600 -0.007 0.000 1.711 201 M HN 0.818 nan 8.290 nan 0.000 0.451 202 K N 1.122 121.243 120.400 -0.466 0.000 2.248 202 K HA 0.336 4.612 4.320 -0.074 0.000 0.281 202 K C 0.216 176.595 176.600 -0.368 0.000 1.054 202 K CA -0.165 55.622 56.287 -0.835 0.000 0.903 202 K CB 1.455 33.153 32.500 -1.338 0.000 1.077 202 K HN 0.733 nan 8.250 nan 0.000 0.474 203 S N 3.625 119.223 115.700 -0.171 0.000 2.154 203 S HA -0.160 4.266 4.470 -0.074 0.000 0.154 203 S C 0.804 175.316 174.600 -0.148 0.000 1.392 203 S CA 1.165 59.300 58.200 -0.108 0.000 2.418 203 S CB -0.442 62.772 63.200 0.023 0.000 0.325 203 S HN 1.030 nan 8.310 nan 0.000 0.348 204 N N 0.718 119.414 118.700 -0.007 0.000 2.048 204 N HA -0.373 4.322 4.740 -0.074 0.000 0.229 204 N C -0.150 175.353 175.510 -0.011 0.000 1.384 204 N CA 1.211 54.265 53.050 0.008 0.000 0.812 204 N CB -1.530 36.986 38.487 0.049 0.000 1.303 204 N HN 0.653 nan 8.380 nan 0.000 0.639 205 N N -1.413 117.255 118.700 -0.054 0.000 2.741 205 N HA -0.179 4.517 4.740 -0.074 0.000 0.251 205 N C -0.653 174.762 175.510 -0.158 0.000 1.112 205 N CA 1.489 54.471 53.050 -0.114 0.000 0.750 205 N CB -0.671 37.775 38.487 -0.069 0.000 1.119 205 N HN 0.588 nan 8.380 nan 0.000 0.561 206 R N -1.185 119.233 120.500 -0.138 0.000 2.691 206 R HA 0.527 4.823 4.340 -0.074 0.000 0.259 206 R C -0.560 175.548 176.300 -0.320 0.000 1.048 206 R CA -0.571 55.417 56.100 -0.187 0.000 1.086 206 R CB 0.741 30.879 30.300 -0.270 0.000 1.166 206 R HN 0.107 nan 8.270 nan 0.000 0.526 207 W N 0.962 122.116 121.300 -0.243 0.000 2.361 207 W HA 0.330 4.950 4.660 -0.068 0.000 0.309 207 W C -0.675 175.550 176.519 -0.491 0.000 1.122 207 W CA -0.087 57.096 57.345 -0.269 0.000 1.208 207 W CB 0.689 29.962 29.460 -0.313 0.000 1.246 207 W HN 0.370 nan 8.180 nan 0.000 0.490 208 Y N 1.268 121.552 120.300 -0.025 0.000 2.429 208 Y HA 0.244 4.751 4.550 -0.072 0.000 0.342 208 Y C 0.193 176.051 175.900 -0.071 0.000 1.004 208 Y CA -1.249 56.806 58.100 -0.075 0.000 1.075 208 Y CB 1.819 40.242 38.460 -0.061 0.000 1.214 208 Y HN 0.296 nan 8.280 nan 0.000 0.455 209 Q N 3.222 123.059 119.800 0.062 0.000 2.349 209 Q HA 0.213 4.509 4.340 -0.074 0.000 0.254 209 Q C -0.055 176.053 176.000 0.180 0.000 0.980 209 Q CA -0.428 55.419 55.803 0.073 0.000 0.924 209 Q CB 0.627 29.376 28.738 0.018 0.000 1.209 209 Q HN 0.753 nan 8.270 nan 0.000 0.445 210 M N 1.975 121.719 119.600 0.240 0.000 2.486 210 M HA 0.284 4.720 4.480 -0.074 0.000 0.264 210 M C 0.723 177.223 176.300 0.333 0.000 1.125 210 M CA 0.492 55.927 55.300 0.225 0.000 1.144 210 M CB 0.100 32.776 32.600 0.127 0.000 1.353 210 M HN 0.564 nan 8.290 nan 0.000 0.466 211 G N 0.491 109.560 108.800 0.448 0.000 2.642 211 G HA2 0.729 4.645 3.960 -0.074 0.000 0.293 211 G HA3 0.729 4.645 3.960 -0.074 0.000 0.293 211 G C -1.396 173.701 174.900 0.328 0.000 1.341 211 G CA -0.586 44.749 45.100 0.392 0.000 0.916 211 G HN 0.130 nan 8.290 nan 0.000 0.474 212 I N 0.765 121.503 120.570 0.280 0.000 2.406 212 I HA 0.235 4.361 4.170 -0.074 0.000 0.290 212 I C 0.086 176.363 176.117 0.266 0.000 0.999 212 I CA -1.043 60.413 61.300 0.259 0.000 1.124 212 I CB 2.299 40.412 38.000 0.188 0.000 1.289 212 I HN 0.110 nan 8.210 nan 0.000 0.441 213 V N 5.441 125.526 119.914 0.284 0.000 2.452 213 V HA -0.072 4.004 4.120 -0.074 0.000 0.286 213 V C 0.934 177.052 176.094 0.040 0.000 0.995 213 V CA 0.781 63.126 62.300 0.075 0.000 1.116 213 V CB 0.461 32.370 31.823 0.145 0.000 0.954 213 V HN 0.974 nan 8.190 nan 0.000 0.473 214 S N 5.446 121.097 115.700 -0.082 0.000 2.738 214 S HA 0.321 4.747 4.470 -0.074 0.000 0.216 214 S C 0.053 174.806 174.600 0.255 0.000 0.968 214 S CA -0.013 58.299 58.200 0.187 0.000 0.879 214 S CB 0.483 63.789 63.200 0.177 0.000 0.837 214 S HN 0.876 nan 8.310 nan 0.000 0.622 215 W N -0.100 121.171 121.300 -0.048 0.000 3.146 215 W HA 0.647 5.263 4.660 -0.074 0.000 0.319 215 W C -0.650 175.855 176.519 -0.023 0.000 1.258 215 W CA -0.746 56.561 57.345 -0.064 0.000 1.189 215 W CB 0.411 29.803 29.460 -0.112 0.000 1.412 215 W HN 0.441 nan 8.180 nan 0.000 0.567 216 G N 0.543 109.523 108.800 0.300 0.000 2.649 216 G HA2 0.554 4.470 3.960 -0.074 0.000 0.290 216 G HA3 0.554 4.470 3.960 -0.074 0.000 0.290 216 G C -1.835 173.226 174.900 0.269 0.000 1.426 216 G CA -0.856 44.364 45.100 0.200 0.000 0.794 216 G HN 0.517 nan 8.290 nan 0.000 0.483 220 c N 0.991 119.615 118.600 0.041 0.000 2.955 220 c HA 0.759 5.285 4.570 -0.074 0.000 0.229 220 c C 0.235 174.346 174.090 0.035 0.000 1.842 220 c CA -0.610 55.744 56.329 0.043 0.000 1.539 220 c CB -1.661 40.878 42.510 0.049 0.000 2.869 220 c HN 0.559 nan 8.230 nan 0.000 0.503 221 R N 0.085 120.577 120.500 -0.014 0.000 2.833 221 R HA 0.170 4.466 4.340 -0.074 0.000 0.259 221 R C -2.180 174.082 176.300 -0.063 0.000 1.047 221 R CA -0.580 55.505 56.100 -0.025 0.000 0.916 221 R CB 0.903 31.193 30.300 -0.017 0.000 1.259 221 R HN 0.184 nan 8.270 nan 0.000 0.482 222 D N -0.070 120.301 120.400 -0.048 0.000 2.372 222 D HA 0.365 4.960 4.640 -0.074 0.000 0.243 222 D C 1.340 177.582 176.300 -0.096 0.000 1.121 222 D CA 1.687 55.649 54.000 -0.064 0.000 0.898 222 D CB 0.743 41.530 40.800 -0.022 0.000 1.202 222 D HN 0.737 nan 8.370 nan 0.000 0.428 223 G N 0.781 109.492 108.800 -0.148 0.000 2.212 223 G HA2 -0.270 3.646 3.960 -0.074 0.000 0.266 223 G HA3 -0.270 3.646 3.960 -0.074 0.000 0.266 223 G C 0.300 175.009 174.900 -0.318 0.000 0.978 223 G CA 0.276 45.292 45.100 -0.140 0.000 0.632 223 G HN 0.391 nan 8.290 nan 0.000 0.537 224 K N -0.430 119.717 120.400 -0.421 0.000 2.221 224 K HA 0.761 5.036 4.320 -0.074 0.000 0.243 224 K C -0.794 175.372 176.600 -0.724 0.000 0.968 224 K CA -0.578 55.487 56.287 -0.369 0.000 0.846 224 K CB 1.608 34.052 32.500 -0.093 0.000 1.141 224 K HN 0.264 nan 8.250 nan 0.000 0.434 225 Y N -1.586 118.766 120.300 0.086 0.000 2.581 225 Y HA 0.453 4.959 4.550 -0.074 0.000 0.345 225 Y C 0.681 176.542 175.900 -0.065 0.000 1.036 225 Y CA -1.215 56.876 58.100 -0.016 0.000 1.042 225 Y CB 1.975 40.356 38.460 -0.132 0.000 1.289 225 Y HN 0.683 nan 8.280 nan 0.000 0.471 226 G N 0.656 109.447 108.800 -0.015 0.000 2.425 226 G HA2 0.574 4.490 3.960 -0.074 0.000 0.302 226 G HA3 0.574 4.490 3.960 -0.074 0.000 0.302 226 G C -1.734 172.794 174.900 -0.620 0.000 1.159 226 G CA -0.285 44.675 45.100 -0.234 0.000 0.865 226 G HN 0.311 nan 8.290 nan 0.000 0.515 227 F N -0.309 119.054 119.950 -0.978 0.000 2.520 227 F HA 0.564 5.046 4.527 -0.074 0.000 0.322 227 F C -0.652 174.519 175.800 -1.049 0.000 1.103 227 F CA -0.615 56.775 58.000 -1.017 0.000 0.926 227 F CB 2.314 40.376 39.000 -1.564 0.000 1.154 227 F HN 0.315 nan 8.300 nan 0.000 0.453 228 Y N 0.096 119.995 120.300 -0.668 0.000 2.462 228 Y HA 0.397 4.902 4.550 -0.075 0.000 0.346 228 Y C 0.213 175.891 175.900 -0.370 0.000 0.976 228 Y CA -1.295 56.445 58.100 -0.600 0.000 1.044 228 Y CB 1.857 39.647 38.460 -1.117 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.900 117.476 114.554 0.037 0.000 2.867 229 T HA -0.082 4.223 4.350 -0.074 0.000 0.297 229 T C -0.157 174.688 174.700 0.241 0.000 0.989 229 T CA 0.106 62.291 62.100 0.141 0.000 1.159 229 T CB -0.287 68.676 68.868 0.158 0.000 0.928 229 T HN 0.445 nan 8.240 nan 0.000 0.538 230 H N 4.503 123.697 119.070 0.206 0.000 3.089 230 H HA 0.162 4.674 4.556 -0.073 0.000 0.262 230 H C 0.930 176.398 175.328 0.233 0.000 1.160 230 H CA -0.591 55.650 56.048 0.321 0.000 1.482 230 H CB 0.001 29.933 29.762 0.283 0.000 1.511 230 H HN 0.394 nan 8.280 nan 0.000 0.483 231 V N 6.225 126.385 119.914 0.410 0.000 2.295 231 V HA -0.268 3.808 4.120 -0.074 0.000 0.246 231 V C 2.169 178.469 176.094 0.344 0.000 1.049 231 V CA 1.759 64.254 62.300 0.325 0.000 1.024 231 V CB -0.875 31.115 31.823 0.279 0.000 0.648 231 V HN 0.601 nan 8.190 nan 0.000 0.447 232 F N 1.493 121.638 119.950 0.325 0.000 2.095 232 F HA -0.188 4.294 4.527 -0.074 0.000 0.298 232 F C 2.586 178.485 175.800 0.165 0.000 1.104 232 F CA 1.688 59.829 58.000 0.236 0.000 1.232 232 F CB -0.415 38.717 39.000 0.220 0.000 0.987 232 F HN 0.005 nan 8.300 nan 0.000 0.475 233 R N 0.321 120.734 120.500 -0.146 0.000 2.200 233 R HA -0.097 4.198 4.340 -0.074 0.000 0.234 233 R C 1.710 177.894 176.300 -0.194 0.000 1.127 233 R CA 1.137 57.029 56.100 -0.346 0.000 0.989 233 R CB -0.852 29.216 30.300 -0.387 0.000 0.869 233 R HN 0.388 nan 8.270 nan 0.000 0.459 234 L N -0.064 121.136 121.223 -0.037 0.000 2.769 234 L HA 0.186 4.482 4.340 -0.074 0.000 0.240 234 L C 1.952 178.901 176.870 0.131 0.000 1.163 234 L CA -0.122 54.770 54.840 0.087 0.000 0.962 234 L CB 0.123 42.276 42.059 0.155 0.000 1.258 234 L HN -0.044 nan 8.230 nan 0.000 0.513 235 K N 1.576 121.955 120.400 -0.034 0.000 2.147 235 K HA -0.217 4.059 4.320 -0.074 0.000 0.205 235 K C 2.441 179.035 176.600 -0.010 0.000 1.049 235 K CA 1.712 57.995 56.287 -0.007 0.000 0.936 235 K CB 0.140 32.609 32.500 -0.053 0.000 0.722 235 K HN 0.329 nan 8.250 nan 0.000 0.446 236 K N 0.185 120.569 120.400 -0.026 0.000 2.057 236 K HA -0.190 4.086 4.320 -0.074 0.000 0.206 236 K C 1.480 178.101 176.600 0.035 0.000 1.050 236 K CA 1.512 57.794 56.287 -0.007 0.000 0.935 236 K CB -1.308 31.191 32.500 -0.002 0.000 0.715 236 K HN 0.560 nan 8.250 nan 0.000 0.439 237 W N 0.661 121.942 121.300 -0.030 0.000 2.388 237 W HA 0.004 4.620 4.660 -0.075 0.000 0.294 237 W C 1.605 178.087 176.519 -0.062 0.000 1.212 237 W CA 1.309 58.635 57.345 -0.031 0.000 1.271 237 W CB 0.017 29.502 29.460 0.040 0.000 1.126 237 W HN 0.222 nan 8.180 nan 0.000 0.535 238 I N 0.598 121.086 120.570 -0.136 0.000 2.252 238 I HA -0.337 3.789 4.170 -0.074 0.000 0.245 238 I C 2.571 178.423 176.117 -0.442 0.000 1.102 238 I CA 1.588 62.661 61.300 -0.378 0.000 1.385 238 I CB -0.731 37.228 38.000 -0.068 0.000 1.064 238 I HN 0.060 nan 8.210 nan 0.000 0.414 239 Q N 0.705 120.342 119.800 -0.273 0.000 2.002 239 Q HA -0.286 4.009 4.340 -0.074 0.000 0.204 239 Q C 2.300 178.107 176.000 -0.322 0.000 0.988 239 Q CA 1.845 57.497 55.803 -0.252 0.000 0.843 239 Q CB -0.221 28.431 28.738 -0.144 0.000 0.908 239 Q HN 0.343 nan 8.270 nan 0.000 0.420 240 K N 0.248 120.461 120.400 -0.311 0.000 2.044 240 K HA -0.206 4.070 4.320 -0.074 0.000 0.210 240 K C 1.973 178.306 176.600 -0.445 0.000 1.049 240 K CA 1.703 57.799 56.287 -0.318 0.000 0.927 240 K CB -0.090 32.258 32.500 -0.252 0.000 0.713 240 K HN 0.059 nan 8.250 nan 0.000 0.443 241 V N 1.313 120.837 119.914 -0.650 0.000 2.358 241 V HA -0.237 3.839 4.120 -0.074 0.000 0.246 241 V C 2.289 178.046 176.094 -0.562 0.000 1.047 241 V CA 1.627 63.556 62.300 -0.620 0.000 1.035 241 V CB -0.290 30.926 31.823 -1.011 0.000 0.658 241 V HN 0.320 nan 8.190 nan 0.000 0.452 242 I N 1.397 121.534 120.570 -0.721 0.000 2.142 242 I HA -0.250 3.876 4.170 -0.074 0.000 0.240 242 I C 2.332 178.260 176.117 -0.314 0.000 1.078 242 I CA 2.209 63.060 61.300 -0.748 0.000 1.343 242 I CB -0.487 37.043 38.000 -0.783 0.000 1.046 242 I HN 0.527 nan 8.210 nan 0.000 0.405 243 D N -0.219 120.014 120.400 -0.279 0.000 2.224 243 D HA -0.255 4.341 4.640 -0.074 0.000 0.205 243 D C 1.998 178.169 176.300 -0.216 0.000 0.965 243 D CA 0.697 54.588 54.000 -0.181 0.000 0.852 243 D CB -0.537 40.168 40.800 -0.158 0.000 0.947 243 D HN 0.358 nan 8.370 nan 0.000 0.494 244 Q N -1.109 118.465 119.800 -0.376 0.000 2.378 244 Q HA 0.027 4.323 4.340 -0.074 0.000 0.205 244 Q C 0.362 175.912 176.000 -0.750 0.000 0.954 244 Q CA 0.651 56.096 55.803 -0.596 0.000 0.901 244 Q CB 0.057 28.306 28.738 -0.816 0.000 0.981 244 Q HN 0.413 nan 8.270 nan 0.000 0.483 245 F N -1.374 118.574 119.950 -0.005 0.000 2.798 245 F HA 0.403 4.886 4.527 -0.073 0.000 0.328 245 F C 0.651 176.617 175.800 0.277 0.000 1.098 245 F CA 0.007 58.090 58.000 0.139 0.000 1.172 245 F CB 1.880 40.985 39.000 0.175 0.000 1.072 245 F HN 0.087 nan 8.300 nan 0.000 0.555 246 G N 0.000 109.028 108.800 0.381 0.000 5.446 246 G HA2 0.000 3.916 3.960 -0.074 0.000 0.244 246 G HA3 0.000 3.916 3.960 -0.074 0.000 0.244 246 G CA 0.000 45.331 45.100 0.386 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925