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 1fpc_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.336 61.300 0.059 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 V N 5.192 125.143 119.914 0.062 0.000 2.370 17 V HA 0.513 4.596 4.120 -0.061 0.000 0.283 17 V C 0.586 176.715 176.094 0.058 0.000 1.023 17 V CA -0.259 62.075 62.300 0.056 0.000 0.857 17 V CB 1.270 33.128 31.823 0.058 0.000 0.985 17 V HN 0.888 nan 8.190 nan 0.000 0.443 18 E N 1.666 121.893 120.200 0.046 0.000 3.303 18 E HA -0.151 4.162 4.350 -0.061 0.000 0.302 18 E C 0.579 177.206 176.600 0.045 0.000 0.902 18 E CA 0.999 57.425 56.400 0.043 0.000 1.042 18 E CB -1.255 28.477 29.700 0.052 0.000 1.528 18 E HN 0.979 nan 8.360 nan 0.000 0.424 19 G N -0.412 108.411 108.800 0.038 0.000 2.641 19 G HA2 0.715 4.638 3.960 -0.061 0.000 0.239 19 G HA3 0.715 4.638 3.960 -0.061 0.000 0.239 19 G C -0.069 174.841 174.900 0.016 0.000 1.402 19 G CA 0.464 45.582 45.100 0.029 0.000 1.046 19 G HN 0.181 nan 8.290 nan 0.000 0.565 20 S N -1.224 114.478 115.700 0.004 0.000 2.688 20 S HA 0.470 4.903 4.470 -0.061 0.000 0.275 20 S C -1.969 172.623 174.600 -0.014 0.000 1.175 20 S CA -0.903 57.298 58.200 0.001 0.000 0.818 20 S CB 1.646 64.850 63.200 0.007 0.000 1.157 20 S HN 0.467 nan 8.310 nan 0.000 0.482 21 D N 1.422 121.820 120.400 -0.002 0.000 2.345 21 D HA 0.557 5.160 4.640 -0.061 0.000 0.247 21 D C 0.272 176.580 176.300 0.013 0.000 1.108 21 D CA -0.002 53.996 54.000 -0.002 0.000 0.894 21 D CB 0.727 41.540 40.800 0.022 0.000 1.203 21 D HN 0.746 nan 8.370 nan 0.000 0.430 22 A N 2.389 125.217 122.820 0.013 0.000 2.366 22 A HA 0.236 4.519 4.320 -0.061 0.000 0.249 22 A C 0.580 178.223 177.584 0.098 0.000 1.084 22 A CA -0.428 51.620 52.037 0.019 0.000 0.794 22 A CB 0.279 19.266 19.000 -0.022 0.000 1.034 22 A HN 0.546 nan 8.150 nan 0.000 0.491 23 E N 0.554 120.756 120.200 0.003 0.000 2.351 23 E HA 0.318 4.632 4.350 -0.061 0.000 0.255 23 E C -0.379 176.144 176.600 -0.128 0.000 1.188 23 E CA -0.837 55.537 56.400 -0.043 0.000 0.940 23 E CB 0.391 30.058 29.700 -0.055 0.000 1.094 23 E HN 0.449 nan 8.360 nan 0.000 0.474 24 I N 1.005 121.450 120.570 -0.209 0.000 2.696 24 I HA 0.032 4.165 4.170 -0.061 0.000 0.284 24 I C 1.540 177.591 176.117 -0.110 0.000 1.129 24 I CA 0.653 61.809 61.300 -0.241 0.000 1.410 24 I CB -0.215 37.668 38.000 -0.194 0.000 1.399 24 I HN 0.928 nan 8.210 nan 0.000 0.579 25 G N 5.031 113.798 108.800 -0.054 0.000 2.244 25 G HA2 -0.361 3.562 3.960 -0.061 0.000 0.274 25 G HA3 -0.361 3.562 3.960 -0.061 0.000 0.274 25 G C 1.068 175.814 174.900 -0.257 0.000 1.002 25 G CA 0.890 45.915 45.100 -0.125 0.000 0.740 25 G HN 0.693 nan 8.290 nan 0.000 0.516 26 M N -0.033 119.423 119.600 -0.239 0.000 2.296 26 M HA 0.096 4.540 4.480 -0.061 0.000 0.265 26 M C 1.533 177.514 176.300 -0.532 0.000 1.064 26 M CA 1.917 57.036 55.300 -0.301 0.000 1.109 26 M CB 0.215 32.690 32.600 -0.209 0.000 1.396 26 M HN 0.546 nan 8.290 nan 0.000 0.430 27 S N -0.063 115.265 115.700 -0.620 0.000 2.317 27 S HA 0.346 4.779 4.470 -0.061 0.000 0.144 27 S C -2.281 171.638 174.600 -1.135 0.000 1.660 27 S CA -1.307 56.281 58.200 -1.020 0.000 1.273 27 S CB 0.546 63.414 63.200 -0.553 0.000 1.330 27 S HN 0.100 nan 8.310 nan 0.000 0.395 28 P HA 0.066 nan 4.420 nan 0.000 0.226 28 P C 0.754 177.774 177.300 -0.465 0.000 1.153 28 P CA 0.538 63.217 63.100 -0.700 0.000 0.777 28 P CB -0.324 31.080 31.700 -0.492 0.000 0.794 29 W N -0.778 120.484 121.300 -0.064 0.000 3.139 29 W HA 0.310 4.938 4.660 -0.053 0.000 0.260 29 W C 0.606 177.132 176.519 0.012 0.000 1.312 29 W CA -0.508 56.814 57.345 -0.039 0.000 1.606 29 W CB -1.633 27.798 29.460 -0.048 0.000 1.118 29 W HN -0.133 nan 8.180 nan 0.000 0.675 30 Q N 2.298 122.112 119.800 0.023 0.000 2.274 30 Q HA 0.271 4.574 4.340 -0.061 0.000 0.280 30 Q C -0.697 175.431 176.000 0.214 0.000 1.047 30 Q CA 0.334 56.194 55.803 0.095 0.000 0.907 30 Q CB 0.726 29.393 28.738 -0.118 0.000 1.171 30 Q HN 0.120 nan 8.270 nan 0.000 0.381 31 V N 5.424 125.509 119.914 0.286 0.000 2.864 31 V HA 0.500 4.583 4.120 -0.061 0.000 0.314 31 V C -0.376 175.959 176.094 0.402 0.000 1.073 31 V CA -0.978 61.504 62.300 0.303 0.000 0.956 31 V CB 1.999 33.956 31.823 0.223 0.000 1.023 31 V HN 0.949 nan 8.190 nan 0.000 0.435 32 M N 4.059 123.821 119.600 0.270 0.000 2.243 32 M HA 0.536 4.979 4.480 -0.061 0.000 0.324 32 M C -1.649 174.744 176.300 0.154 0.000 1.031 32 M CA -0.582 54.827 55.300 0.181 0.000 0.949 32 M CB 1.276 33.743 32.600 -0.222 0.000 1.615 32 M HN 0.524 nan 8.290 nan 0.000 0.430 33 L N 5.559 126.886 121.223 0.174 0.000 2.313 33 L HA 0.366 4.670 4.340 -0.061 0.000 0.282 33 L C -1.226 175.757 176.870 0.188 0.000 1.092 33 L CA -0.066 54.866 54.840 0.154 0.000 0.831 33 L CB 0.601 42.732 42.059 0.119 0.000 1.159 33 L HN 0.693 nan 8.230 nan 0.000 0.442 34 F N 4.404 124.354 119.950 0.001 0.000 2.507 34 F HA 0.467 4.967 4.527 -0.044 0.000 0.325 34 F C 0.411 176.205 175.800 -0.011 0.000 1.116 34 F CA -0.663 57.325 58.000 -0.020 0.000 0.930 34 F CB 1.367 40.341 39.000 -0.042 0.000 1.146 34 F HN 0.398 nan 8.300 nan 0.000 0.447 35 R N 1.681 121.889 120.500 -0.487 0.000 2.611 35 R HA 0.351 4.654 4.340 -0.061 0.000 0.243 35 R C -0.416 175.613 176.300 -0.452 0.000 1.260 35 R CA -0.457 55.420 56.100 -0.371 0.000 1.095 35 R CB 0.788 30.899 30.300 -0.315 0.000 1.259 35 R HN 0.630 nan 8.270 nan 0.000 0.575 36 S N 1.602 117.242 115.700 -0.099 0.000 2.405 36 S HA 0.224 4.657 4.470 -0.061 0.000 0.291 36 S C -2.067 172.485 174.600 -0.079 0.000 1.137 36 S CA -1.541 56.613 58.200 -0.076 0.000 1.061 36 S CB 0.283 63.459 63.200 -0.040 0.000 1.001 36 S HN 0.292 nan 8.310 nan 0.000 0.507 37 P HA 0.078 nan 4.420 nan 0.000 0.267 37 P C -0.639 176.545 177.300 -0.193 0.000 1.200 37 P CA -0.183 62.853 63.100 -0.106 0.000 0.772 37 P CB 0.330 31.973 31.700 -0.095 0.000 0.855 38 Q N 2.131 121.812 119.800 -0.198 0.000 2.297 38 Q HA 0.198 4.502 4.340 -0.061 0.000 0.267 38 Q C 0.328 175.995 176.000 -0.554 0.000 1.006 38 Q CA 0.353 55.903 55.803 -0.420 0.000 0.896 38 Q CB 0.578 29.287 28.738 -0.049 0.000 1.186 38 Q HN 0.592 nan 8.270 nan 0.000 0.392 39 E N 0.901 120.486 120.200 -1.025 0.000 2.389 39 E HA 0.262 4.575 4.350 -0.061 0.000 0.281 39 E C -1.536 174.759 176.600 -0.509 0.000 1.072 39 E CA -0.969 55.108 56.400 -0.539 0.000 0.845 39 E CB 0.602 30.142 29.700 -0.266 0.000 1.239 39 E HN 0.348 nan 8.360 nan 0.000 0.434 40 L N 2.562 123.702 121.223 -0.138 0.000 2.462 40 L HA 0.174 4.477 4.340 -0.061 0.000 0.272 40 L C -0.273 176.590 176.870 -0.012 0.000 1.166 40 L CA 0.026 54.873 54.840 0.012 0.000 0.880 40 L CB 0.735 42.835 42.059 0.069 0.000 1.142 40 L HN 0.851 nan 8.230 nan 0.000 0.473 41 L N 4.547 125.782 121.223 0.019 0.000 2.265 41 L HA 0.323 4.627 4.340 -0.061 0.000 0.195 41 L C 0.348 177.267 176.870 0.081 0.000 1.083 41 L CA 1.071 55.928 54.840 0.029 0.000 0.798 41 L CB 0.354 42.420 42.059 0.012 0.000 0.989 41 L HN 0.808 nan 8.230 nan 0.000 0.472 42 c N -2.917 115.752 118.600 0.114 0.000 3.293 42 c HA 0.686 5.219 4.570 -0.061 0.000 0.362 42 c C 0.300 174.512 174.090 0.204 0.000 1.539 42 c CA -0.781 55.632 56.329 0.140 0.000 1.201 42 c CB 0.820 43.379 42.510 0.082 0.000 1.770 42 c HN 0.466 nan 8.230 nan 0.000 0.440 43 G N -0.166 108.763 108.800 0.214 0.000 2.531 43 G HA2 0.896 4.819 3.960 -0.061 0.000 0.313 43 G HA3 0.896 4.819 3.960 -0.061 0.000 0.313 43 G C -0.695 174.326 174.900 0.202 0.000 1.238 43 G CA 0.399 45.658 45.100 0.265 0.000 0.994 43 G HN 1.725 nan 8.290 nan 0.000 0.493 44 A N -1.072 121.877 122.820 0.216 0.000 2.456 44 A HA 0.804 5.087 4.320 -0.061 0.000 0.294 44 A C -0.507 177.206 177.584 0.215 0.000 1.057 44 A CA 0.215 52.367 52.037 0.191 0.000 0.623 44 A CB 0.776 19.883 19.000 0.178 0.000 1.338 44 A HN 2.224 nan 8.150 nan 0.000 0.464 45 S N -0.670 115.155 115.700 0.209 0.000 2.546 45 S HA 0.687 5.121 4.470 -0.061 0.000 0.274 45 S C -1.298 173.431 174.600 0.216 0.000 1.121 45 S CA -0.542 57.798 58.200 0.232 0.000 0.887 45 S CB 1.430 64.750 63.200 0.199 0.000 1.094 45 S HN 1.934 nan 8.310 nan 0.000 0.474 46 L N 3.691 125.056 121.223 0.237 0.000 2.265 46 L HA 0.568 4.871 4.340 -0.061 0.000 0.288 46 L C 0.636 177.597 176.870 0.153 0.000 1.058 46 L CA -0.357 54.597 54.840 0.190 0.000 0.809 46 L CB 0.658 42.806 42.059 0.149 0.000 1.179 46 L HN 0.879 nan 8.230 nan 0.000 0.429 47 I N 1.013 121.682 120.570 0.164 0.000 4.181 47 I HA 0.379 4.512 4.170 -0.061 0.000 0.331 47 I C 0.453 176.654 176.117 0.139 0.000 1.312 47 I CA 0.278 61.649 61.300 0.119 0.000 1.146 47 I CB 0.327 38.388 38.000 0.102 0.000 1.074 47 I HN 0.616 nan 8.210 nan 0.000 0.402 48 S N 1.046 116.878 115.700 0.220 0.000 2.757 48 S HA 0.188 4.622 4.470 -0.061 0.000 0.285 48 S C -0.191 174.641 174.600 0.386 0.000 1.196 48 S CA 0.062 58.432 58.200 0.283 0.000 0.856 48 S CB 0.914 64.307 63.200 0.322 0.000 1.212 48 S HN 0.369 nan 8.310 nan 0.000 0.516 49 D N -0.205 120.432 120.400 0.395 0.000 2.349 49 D HA 0.123 4.726 4.640 -0.061 0.000 0.224 49 D C 0.979 177.370 176.300 0.152 0.000 1.029 49 D CA 0.008 54.205 54.000 0.328 0.000 0.879 49 D CB -0.003 40.787 40.800 -0.017 0.000 0.906 49 D HN 0.367 nan 8.370 nan 0.000 0.528 50 R N -1.004 119.559 120.500 0.104 0.000 2.541 50 R HA 0.149 4.452 4.340 -0.061 0.000 0.332 50 R C -0.939 175.187 176.300 -0.291 0.000 0.951 50 R CA -0.193 55.833 56.100 -0.123 0.000 1.136 50 R CB 0.623 30.764 30.300 -0.264 0.000 1.449 50 R HN 0.053 nan 8.270 nan 0.000 0.531 51 W N 0.265 121.618 121.300 0.088 0.000 2.739 51 W HA 0.480 5.103 4.660 -0.061 0.000 0.331 51 W C -0.506 176.070 176.519 0.095 0.000 1.049 51 W CA -0.698 56.693 57.345 0.076 0.000 1.234 51 W CB 1.818 31.301 29.460 0.039 0.000 1.404 51 W HN -0.398 nan 8.180 nan 0.000 0.477 52 V N 4.602 124.735 119.914 0.365 0.000 2.540 52 V HA 0.485 4.568 4.120 -0.061 0.000 0.302 52 V C -0.910 175.351 176.094 0.278 0.000 1.035 52 V CA -1.062 61.399 62.300 0.268 0.000 0.873 52 V CB 1.593 33.537 31.823 0.201 0.000 0.992 52 V HN 0.391 nan 8.190 nan 0.000 0.428 53 L N 4.381 125.740 121.223 0.227 0.000 2.322 53 L HA 0.898 5.201 4.340 -0.061 0.000 0.281 53 L C -0.160 176.818 176.870 0.181 0.000 1.014 53 L CA 0.822 55.787 54.840 0.209 0.000 0.815 53 L CB 1.980 44.149 42.059 0.184 0.000 1.247 53 L HN 0.812 nan 8.230 nan 0.000 0.421 54 T N 2.825 117.478 114.554 0.165 0.000 2.754 54 T HA 0.814 5.127 4.350 -0.061 0.000 0.296 54 T C -1.300 173.432 174.700 0.053 0.000 1.205 54 T CA -0.057 62.107 62.100 0.107 0.000 1.009 54 T CB 1.329 70.252 68.868 0.091 0.000 1.368 54 T HN 0.864 nan 8.240 nan 0.000 0.509 55 A N 0.579 123.367 122.820 -0.052 0.000 2.327 55 A HA 0.721 5.005 4.320 -0.061 0.000 0.283 55 A C 1.439 178.885 177.584 -0.229 0.000 1.127 55 A CA 0.242 52.189 52.037 -0.150 0.000 0.810 55 A CB 0.338 19.163 19.000 -0.291 0.000 1.066 55 A HN 1.134 nan 8.150 nan 0.000 0.492 56 A N 1.036 123.685 122.820 -0.285 0.000 1.972 56 A HA -0.154 4.129 4.320 -0.061 0.000 0.219 56 A C 1.768 179.164 177.584 -0.313 0.000 1.169 56 A CA 1.748 53.523 52.037 -0.437 0.000 0.635 56 A CB -1.012 17.366 19.000 -1.037 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.446 57 H N -1.844 117.136 119.070 -0.151 0.000 2.545 57 H HA -0.078 4.441 4.556 -0.061 0.000 0.282 57 H C 1.680 177.042 175.328 0.057 0.000 1.020 57 H CA 1.333 57.424 56.048 0.072 0.000 1.243 57 H CB -0.652 29.218 29.762 0.179 0.000 1.377 57 H HN 0.422 nan 8.280 nan 0.000 0.581 58 c N 1.160 119.615 118.600 -0.241 0.000 2.448 58 c HA 0.192 4.726 4.570 -0.061 0.000 0.280 58 c C 1.496 175.585 174.090 -0.003 0.000 1.398 58 c CA -0.139 56.134 56.329 -0.094 0.000 1.774 58 c CB -0.727 41.705 42.510 -0.129 0.000 1.888 58 c HN 0.348 nan 8.230 nan 0.000 0.519 59 L N 0.223 121.442 121.223 -0.007 0.000 2.365 59 L HA 0.452 4.755 4.340 -0.061 0.000 0.267 59 L C 0.715 177.596 176.870 0.020 0.000 1.033 59 L CA -0.166 54.681 54.840 0.011 0.000 0.802 59 L CB 1.084 43.149 42.059 0.010 0.000 1.267 59 L HN 0.118 nan 8.230 nan 0.000 0.457 60 T N -3.585 110.964 114.554 -0.009 0.000 2.923 60 T HA 0.277 4.591 4.350 -0.061 0.000 0.281 60 T C 0.696 175.394 174.700 -0.004 0.000 0.995 60 T CA -0.669 61.425 62.100 -0.009 0.000 0.985 60 T CB 1.392 70.251 68.868 -0.014 0.000 1.114 60 T HN 0.508 nan 8.240 nan 0.000 0.548 61 E N 0.759 120.954 120.200 -0.007 0.000 2.118 61 E HA -0.136 4.177 4.350 -0.061 0.000 0.195 61 E C 1.827 178.429 176.600 0.002 0.000 0.992 61 E CA 1.564 57.962 56.400 -0.002 0.000 0.804 61 E CB -0.322 29.371 29.700 -0.012 0.000 0.741 61 E HN 0.658 nan 8.360 nan 0.000 0.458 62 N N 0.826 119.524 118.700 -0.003 0.000 2.461 62 N HA -0.064 4.639 4.740 -0.061 0.000 0.188 62 N C 0.120 175.631 175.510 0.001 0.000 1.134 62 N CA 0.625 53.675 53.050 -0.000 0.000 0.878 62 N CB 0.211 38.696 38.487 -0.004 0.000 0.972 62 N HN 0.190 nan 8.380 nan 0.000 0.456 63 D N 0.880 121.279 120.400 -0.002 0.000 2.323 63 D HA 0.094 4.698 4.640 -0.061 0.000 0.209 63 D C 0.714 177.014 176.300 -0.000 0.000 0.973 63 D CA 0.427 54.422 54.000 -0.008 0.000 0.874 63 D CB 0.569 41.359 40.800 -0.016 0.000 0.930 63 D HN 0.235 nan 8.370 nan 0.000 0.521 64 L N 0.012 121.246 121.223 0.018 0.000 2.303 64 L HA 0.461 4.764 4.340 -0.061 0.000 0.266 64 L C -0.733 176.177 176.870 0.067 0.000 1.011 64 L CA -0.915 53.951 54.840 0.043 0.000 0.818 64 L CB 1.911 43.996 42.059 0.043 0.000 1.326 64 L HN -0.241 nan 8.230 nan 0.000 0.435 65 L N 0.920 122.208 121.223 0.108 0.000 2.393 65 L HA 0.656 4.959 4.340 -0.061 0.000 0.260 65 L C -0.941 176.007 176.870 0.130 0.000 1.002 65 L CA -0.497 54.416 54.840 0.122 0.000 0.818 65 L CB 2.445 44.607 42.059 0.172 0.000 1.369 65 L HN 0.152 nan 8.230 nan 0.000 0.412 66 V N 3.160 123.130 119.914 0.094 0.000 2.444 66 V HA 0.566 4.650 4.120 -0.061 0.000 0.294 66 V C -0.473 175.656 176.094 0.058 0.000 1.022 66 V CA -0.702 61.652 62.300 0.089 0.000 0.850 66 V CB 1.885 33.760 31.823 0.086 0.000 0.992 66 V HN 0.618 nan 8.190 nan 0.000 0.426 67 R N 6.002 126.526 120.500 0.040 0.000 2.275 67 R HA 0.668 4.971 4.340 -0.061 0.000 0.326 67 R C -1.108 175.216 176.300 0.041 0.000 0.973 67 R CA -0.416 55.678 56.100 -0.011 0.000 0.854 67 R CB 1.582 31.802 30.300 -0.132 0.000 1.156 67 R HN 0.567 nan 8.270 nan 0.000 0.487 68 I N 0.643 121.248 120.570 0.058 0.000 2.493 68 I HA 0.434 4.568 4.170 -0.061 0.000 0.298 68 I C 1.082 177.247 176.117 0.079 0.000 0.998 68 I CA -0.391 60.967 61.300 0.097 0.000 1.137 68 I CB 2.023 40.091 38.000 0.114 0.000 1.310 68 I HN 0.878 nan 8.210 nan 0.000 0.445 69 G N 3.426 112.288 108.800 0.103 0.000 2.175 69 G HA2 -0.204 3.719 3.960 -0.061 0.000 0.244 69 G HA3 -0.204 3.719 3.960 -0.061 0.000 0.244 69 G C 0.154 175.083 174.900 0.048 0.000 0.982 69 G CA -0.455 44.696 45.100 0.085 0.000 0.641 69 G HN 0.571 nan 8.290 nan 0.000 0.527 70 K N -0.896 119.574 120.400 0.116 0.000 2.168 70 K HA 0.571 4.854 4.320 -0.061 0.000 0.258 70 K C 0.716 177.528 176.600 0.355 0.000 1.010 70 K CA -0.075 56.294 56.287 0.137 0.000 0.929 70 K CB 1.163 33.670 32.500 0.012 0.000 0.998 70 K HN 0.311 nan 8.250 nan 0.000 0.479 71 H N -0.442 118.729 119.070 0.169 0.000 2.089 71 H HA 0.083 4.591 4.556 -0.081 0.000 0.206 71 H C 0.148 175.640 175.328 0.273 0.000 0.872 71 H CA 0.299 56.455 56.048 0.180 0.000 0.979 71 H CB 0.479 30.247 29.762 0.009 0.000 1.266 71 H HN 0.507 nan 8.280 nan 0.000 0.389 72 S N 0.367 116.122 115.700 0.091 0.000 2.584 72 S HA 0.158 4.591 4.470 -0.061 0.000 0.273 72 S C 1.430 175.961 174.600 -0.116 0.000 1.311 72 S CA -0.342 57.851 58.200 -0.011 0.000 1.034 72 S CB 1.407 64.589 63.200 -0.029 0.000 0.939 72 S HN 0.532 nan 8.310 nan 0.000 0.513 73 R N 2.172 122.590 120.500 -0.137 0.000 2.070 73 R HA -0.061 4.242 4.340 -0.061 0.000 0.232 73 R C 1.956 178.079 176.300 -0.294 0.000 1.138 73 R CA 2.247 58.124 56.100 -0.371 0.000 0.936 73 R CB -0.974 29.286 30.300 -0.066 0.000 0.839 73 R HN 0.733 nan 8.270 nan 0.000 0.429 74 T N 0.320 114.793 114.554 -0.134 0.000 3.009 74 T HA 0.132 4.445 4.350 -0.061 0.000 0.258 74 T C 0.192 174.853 174.700 -0.065 0.000 1.063 74 T CA 0.248 62.307 62.100 -0.069 0.000 1.139 74 T CB 0.155 69.010 68.868 -0.022 0.000 0.890 74 T HN 0.226 nan 8.240 nan 0.000 0.471 75 R N 0.122 120.578 120.500 -0.073 0.000 2.500 75 R HA 0.424 4.727 4.340 -0.061 0.000 0.275 75 R C -0.147 176.117 176.300 -0.059 0.000 1.051 75 R CA -0.625 55.448 56.100 -0.045 0.000 1.088 75 R CB 0.693 30.970 30.300 -0.038 0.000 1.063 75 R HN 0.217 nan 8.270 nan 0.000 0.511 76 Y N 0.806 121.033 120.300 -0.122 0.000 2.780 76 Y HA 0.164 4.690 4.550 -0.041 0.000 0.449 76 Y C 1.438 177.274 175.900 -0.106 0.000 1.395 76 Y CA 0.169 58.187 58.100 -0.137 0.000 1.864 76 Y CB 0.388 38.776 38.460 -0.119 0.000 1.728 76 Y HN 0.518 nan 8.280 nan 0.000 0.686 77 R N -1.036 119.119 120.500 -0.576 0.000 4.126 77 R HA 0.277 4.580 4.340 -0.061 0.000 0.128 77 R C -0.259 175.887 176.300 -0.257 0.000 0.687 77 R CA 0.508 56.374 56.100 -0.389 0.000 1.049 77 R CB -0.055 30.188 30.300 -0.094 0.000 1.559 77 R HN 0.683 nan 8.270 nan 0.000 0.455 78 N N 0.137 118.730 118.700 -0.177 0.000 2.401 78 N HA 0.314 5.017 4.740 -0.061 0.000 0.264 78 N C 0.188 175.636 175.510 -0.104 0.000 1.238 78 N CA -0.076 52.911 53.050 -0.104 0.000 0.889 78 N CB 1.095 39.559 38.487 -0.038 0.000 1.196 78 N HN 0.205 nan 8.380 nan 0.000 0.511 79 I N -0.030 120.424 120.570 -0.193 0.000 3.132 79 I HA 0.042 4.175 4.170 -0.061 0.000 0.255 79 I C 0.846 176.881 176.117 -0.135 0.000 1.118 79 I CA 0.242 61.413 61.300 -0.215 0.000 1.463 79 I CB 0.103 37.854 38.000 -0.414 0.000 1.356 79 I HN 0.201 nan 8.210 nan 0.000 0.463 80 E N 2.752 122.837 120.200 -0.191 0.000 2.318 80 E HA 0.355 4.668 4.350 -0.061 0.000 0.265 80 E C -0.836 175.732 176.600 -0.053 0.000 1.069 80 E CA -0.718 55.615 56.400 -0.112 0.000 0.893 80 E CB 0.951 30.555 29.700 -0.160 0.000 1.076 80 E HN -0.022 nan 8.360 nan 0.000 0.414 81 K N 2.107 122.514 120.400 0.011 0.000 2.345 81 K HA 0.418 4.701 4.320 -0.061 0.000 0.255 81 K C -0.465 176.163 176.600 0.046 0.000 0.934 81 K CA -0.752 55.561 56.287 0.044 0.000 0.801 81 K CB 1.698 34.235 32.500 0.063 0.000 1.137 81 K HN 0.520 nan 8.250 nan 0.000 0.424 82 I N 1.178 121.782 120.570 0.057 0.000 2.428 82 I HA 0.361 4.495 4.170 -0.061 0.000 0.296 82 I C 0.218 176.359 176.117 0.039 0.000 0.985 82 I CA -0.502 60.823 61.300 0.040 0.000 1.260 82 I CB 1.368 39.388 38.000 0.033 0.000 1.389 82 I HN 0.382 nan 8.210 nan 0.000 0.484 83 S N 5.563 121.286 115.700 0.039 0.000 2.570 83 S HA 0.690 5.123 4.470 -0.061 0.000 0.286 83 S C -0.349 174.269 174.600 0.030 0.000 1.099 83 S CA -0.772 57.447 58.200 0.032 0.000 0.913 83 S CB 2.554 65.775 63.200 0.034 0.000 1.085 83 S HN 0.472 nan 8.310 nan 0.000 0.480 84 M N 2.046 121.656 119.600 0.015 0.000 2.444 84 M HA 0.505 4.948 4.480 -0.061 0.000 0.319 84 M C -1.125 175.175 176.300 0.000 0.000 1.183 84 M CA -0.566 54.741 55.300 0.012 0.000 1.032 84 M CB 0.754 33.356 32.600 0.004 0.000 1.569 84 M HN 0.400 nan 8.290 nan 0.000 0.468 85 L N 0.815 122.040 121.223 0.002 0.000 2.307 85 L HA 0.332 4.635 4.340 -0.061 0.000 0.282 85 L C 1.018 177.872 176.870 -0.028 0.000 1.051 85 L CA -0.292 54.542 54.840 -0.010 0.000 0.804 85 L CB 1.015 43.081 42.059 0.013 0.000 1.197 85 L HN 0.806 nan 8.230 nan 0.000 0.431 86 E N 1.426 121.593 120.200 -0.055 0.000 2.060 86 E HA 0.050 4.363 4.350 -0.061 0.000 0.189 86 E C 0.241 176.819 176.600 -0.036 0.000 0.974 86 E CA 0.849 57.219 56.400 -0.051 0.000 0.808 86 E CB 0.634 30.286 29.700 -0.081 0.000 0.768 86 E HN 0.357 nan 8.360 nan 0.000 0.453 87 K N 0.011 120.396 120.400 -0.026 0.000 2.575 87 K HA 0.404 4.687 4.320 -0.061 0.000 0.279 87 K C -1.583 174.996 176.600 -0.035 0.000 0.969 87 K CA -0.626 55.620 56.287 -0.068 0.000 0.868 87 K CB 1.651 34.103 32.500 -0.080 0.000 1.457 87 K HN 0.006 nan 8.250 nan 0.000 0.426 88 I N 2.352 122.824 120.570 -0.164 0.000 2.474 88 I HA 0.386 4.519 4.170 -0.061 0.000 0.294 88 I C -1.193 174.819 176.117 -0.175 0.000 1.005 88 I CA -0.921 60.370 61.300 -0.015 0.000 1.113 88 I CB 1.349 39.355 38.000 0.010 0.000 1.289 88 I HN 0.418 nan 8.210 nan 0.000 0.436 89 Y N 5.887 126.340 120.300 0.254 0.000 2.346 89 Y HA 0.521 5.034 4.550 -0.062 0.000 0.332 89 Y C -0.168 175.984 175.900 0.419 0.000 0.985 89 Y CA -0.867 57.429 58.100 0.326 0.000 1.112 89 Y CB 1.443 40.095 38.460 0.321 0.000 1.170 89 Y HN 0.188 nan 8.280 nan 0.000 0.447 90 I N 2.638 123.470 120.570 0.437 0.000 2.498 90 I HA 0.196 4.330 4.170 -0.061 0.000 0.301 90 I C 0.496 176.653 176.117 0.066 0.000 0.984 90 I CA -0.826 60.617 61.300 0.237 0.000 1.204 90 I CB 1.305 39.393 38.000 0.147 0.000 1.362 90 I HN 0.681 nan 8.210 nan 0.000 0.471 91 H N 7.072 125.879 119.070 -0.438 0.000 2.972 91 H HA 0.048 4.567 4.556 -0.062 0.000 0.343 91 H C -1.726 173.459 175.328 -0.238 0.000 1.054 91 H CA -0.625 54.931 56.048 -0.820 0.000 1.412 91 H CB 1.558 30.850 29.762 -0.784 0.000 1.385 91 H HN 0.282 nan 8.280 nan 0.000 0.600 92 P HA -0.022 nan 4.420 nan 0.000 0.223 92 P C 0.408 177.779 177.300 0.120 0.000 1.151 92 P CA 1.204 64.266 63.100 -0.065 0.000 0.787 92 P CB 0.288 31.922 31.700 -0.110 0.000 0.788 93 R N -1.590 119.138 120.500 0.381 0.000 2.613 93 R HA 0.162 4.465 4.340 -0.061 0.000 0.361 93 R C 0.035 176.430 176.300 0.158 0.000 1.072 93 R CA -0.651 55.599 56.100 0.249 0.000 1.089 93 R CB -0.323 30.089 30.300 0.187 0.000 1.343 93 R HN 0.154 nan 8.270 nan 0.000 0.571 94 Y N 1.930 122.271 120.300 0.069 0.000 2.620 94 Y HA 0.028 4.542 4.550 -0.060 0.000 0.330 94 Y C -0.081 175.809 175.900 -0.017 0.000 1.186 94 Y CA -0.792 57.302 58.100 -0.009 0.000 1.467 94 Y CB 0.312 38.819 38.460 0.077 0.000 1.262 94 Y HN -0.089 nan 8.280 nan 0.000 0.550 95 N N 8.283 126.857 118.700 -0.210 0.000 2.699 95 N HA 0.060 4.763 4.740 -0.061 0.000 0.232 95 N C -0.515 174.612 175.510 -0.638 0.000 1.027 95 N CA -0.814 51.949 53.050 -0.478 0.000 0.920 95 N CB -0.170 38.147 38.487 -0.282 0.000 1.148 95 N HN 0.801 nan 8.380 nan 0.000 0.509 96 W N 4.105 124.887 121.300 -0.864 0.000 1.830 96 W HA 0.186 4.810 4.660 -0.061 0.000 0.461 96 W C 0.851 177.172 176.519 -0.330 0.000 0.613 96 W CA -0.549 56.410 57.345 -0.643 0.000 2.422 96 W CB -0.582 28.509 29.460 -0.616 0.000 1.059 96 W HN 0.570 nan 8.180 nan 0.000 0.479 97 E N 3.066 123.072 120.200 -0.324 0.000 2.086 97 E HA -0.336 3.977 4.350 -0.061 0.000 0.205 97 E C 1.068 177.504 176.600 -0.273 0.000 1.027 97 E CA 2.575 58.824 56.400 -0.251 0.000 0.830 97 E CB -0.110 29.454 29.700 -0.227 0.000 0.751 97 E HN 0.453 nan 8.360 nan 0.000 0.456 98 N N -0.865 117.676 118.700 -0.264 0.000 2.116 98 N HA 0.013 4.716 4.740 -0.061 0.000 0.230 98 N C 0.107 175.475 175.510 -0.236 0.000 1.326 98 N CA 0.015 52.872 53.050 -0.321 0.000 0.867 98 N CB 0.440 38.798 38.487 -0.214 0.000 1.174 98 N HN 0.154 nan 8.380 nan 0.000 0.506 99 L N 1.012 122.165 121.223 -0.116 0.000 3.898 99 L HA -0.188 4.115 4.340 -0.061 0.000 0.407 99 L C -0.591 176.417 176.870 0.229 0.000 1.207 99 L CA 0.200 55.130 54.840 0.149 0.000 0.931 99 L CB -2.160 39.998 42.059 0.164 0.000 2.014 99 L HN 0.349 nan 8.230 nan 0.000 0.858 100 D N 1.180 121.636 120.400 0.093 0.000 2.443 100 D HA 0.285 4.888 4.640 -0.061 0.000 0.239 100 D C 0.861 177.218 176.300 0.096 0.000 1.136 100 D CA 0.484 54.531 54.000 0.078 0.000 0.879 100 D CB 0.384 41.180 40.800 -0.006 0.000 1.195 100 D HN 0.286 nan 8.370 nan 0.000 0.443 101 R N 1.304 121.811 120.500 0.013 0.000 3.336 101 R HA -0.220 4.084 4.340 -0.061 0.000 0.260 101 R C -0.746 175.555 176.300 0.002 0.000 1.032 101 R CA 0.463 56.491 56.100 -0.121 0.000 0.693 101 R CB -1.911 28.094 30.300 -0.492 0.000 1.134 101 R HN 0.426 nan 8.270 nan 0.000 0.433 102 D N 1.466 121.929 120.400 0.105 0.000 2.455 102 D HA 0.374 4.977 4.640 -0.061 0.000 0.234 102 D C -0.083 176.189 176.300 -0.045 0.000 1.224 102 D CA 0.218 54.251 54.000 0.055 0.000 0.999 102 D CB 0.170 41.120 40.800 0.250 0.000 1.072 102 D HN 0.415 nan 8.370 nan 0.000 0.514 103 I N 1.285 121.763 120.570 -0.153 0.000 2.908 103 I HA 0.685 4.819 4.170 -0.061 0.000 0.300 103 I C -1.983 174.118 176.117 -0.026 0.000 1.385 103 I CA -0.559 60.716 61.300 -0.041 0.000 1.004 103 I CB 1.758 39.781 38.000 0.038 0.000 1.309 103 I HN 0.337 nan 8.210 nan 0.000 0.449 104 A N 6.415 129.338 122.820 0.172 0.000 2.594 104 A HA 0.727 5.011 4.320 -0.061 0.000 0.296 104 A C -2.239 175.577 177.584 0.386 0.000 1.061 104 A CA -0.491 51.743 52.037 0.329 0.000 0.689 104 A CB 1.430 20.528 19.000 0.163 0.000 1.280 104 A HN 0.615 nan 8.150 nan 0.000 0.406 105 L N 1.277 122.797 121.223 0.495 0.000 2.325 105 L HA 0.732 5.035 4.340 -0.061 0.000 0.278 105 L C -0.352 176.838 176.870 0.533 0.000 1.023 105 L CA -0.345 54.759 54.840 0.441 0.000 0.811 105 L CB 1.894 44.101 42.059 0.246 0.000 1.249 105 L HN 0.781 nan 8.230 nan 0.000 0.431 106 M N 3.705 123.603 119.600 0.497 0.000 2.151 106 M HA 0.351 4.794 4.480 -0.061 0.000 0.290 106 M C -0.757 175.660 176.300 0.194 0.000 0.965 106 M CA -0.412 55.087 55.300 0.332 0.000 0.930 106 M CB 2.080 34.801 32.600 0.202 0.000 1.560 106 M HN 0.330 nan 8.290 nan 0.000 0.438 107 K N 4.426 124.785 120.400 -0.068 0.000 2.227 107 K HA 0.521 4.804 4.320 -0.061 0.000 0.280 107 K C -1.149 175.238 176.600 -0.355 0.000 1.041 107 K CA -0.342 55.525 56.287 -0.701 0.000 0.905 107 K CB 0.821 32.797 32.500 -0.872 0.000 1.068 107 K HN 0.741 nan 8.250 nan 0.000 0.470 108 L N 4.813 125.819 121.223 -0.362 0.000 2.371 108 L HA 0.121 4.424 4.340 -0.061 0.000 0.272 108 L C 1.739 178.517 176.870 -0.153 0.000 1.124 108 L CA -0.610 54.129 54.840 -0.169 0.000 0.816 108 L CB 0.761 42.758 42.059 -0.103 0.000 1.129 108 L HN 0.567 nan 8.230 nan 0.000 0.448 109 K N 2.108 122.455 120.400 -0.088 0.000 2.077 109 K HA -0.185 4.098 4.320 -0.061 0.000 0.213 109 K C 0.654 177.215 176.600 -0.066 0.000 1.051 109 K CA 1.847 58.095 56.287 -0.065 0.000 0.929 109 K CB -0.299 32.179 32.500 -0.036 0.000 0.715 109 K HN 0.679 nan 8.250 nan 0.000 0.451 110 K N 1.124 121.490 120.400 -0.057 0.000 2.469 110 K HA 0.410 4.694 4.320 -0.061 0.000 0.254 110 K C -2.899 173.674 176.600 -0.046 0.000 0.939 110 K CA -1.798 54.460 56.287 -0.049 0.000 0.812 110 K CB 1.135 33.618 32.500 -0.029 0.000 1.301 110 K HN -0.179 nan 8.250 nan 0.000 0.433 111 P HA 0.198 nan 4.420 nan 0.000 0.268 111 P C -0.236 177.049 177.300 -0.024 0.000 1.205 111 P CA -0.371 62.705 63.100 -0.041 0.000 0.771 111 P CB 1.061 32.722 31.700 -0.065 0.000 0.858 112 V N 2.304 122.230 119.914 0.020 0.000 2.716 112 V HA 0.632 4.716 4.120 -0.061 0.000 0.304 112 V C -0.193 175.897 176.094 -0.006 0.000 1.053 112 V CA -0.780 61.559 62.300 0.065 0.000 0.984 112 V CB 1.279 33.196 31.823 0.156 0.000 1.021 112 V HN 0.714 nan 8.190 nan 0.000 0.467 113 A N 5.540 128.377 122.820 0.027 0.000 2.301 113 A HA 0.715 4.998 4.320 -0.061 0.000 0.298 113 A C -0.500 177.205 177.584 0.202 0.000 1.185 113 A CA -0.447 51.565 52.037 -0.040 0.000 0.830 113 A CB 0.116 19.110 19.000 -0.011 0.000 1.112 113 A HN 0.647 nan 8.150 nan 0.000 0.508 114 F N 1.476 121.449 119.950 0.039 0.000 2.440 114 F HA 0.572 5.060 4.527 -0.064 0.000 0.323 114 F C 1.329 177.160 175.800 0.053 0.000 1.192 114 F CA 0.033 58.068 58.000 0.058 0.000 1.252 114 F CB 0.740 39.784 39.000 0.075 0.000 1.214 114 F HN 0.820 nan 8.300 nan 0.000 0.578 115 S N -0.796 115.076 115.700 0.288 0.000 2.669 115 S HA 0.235 4.668 4.470 -0.061 0.000 0.266 115 S C -0.071 174.501 174.600 -0.047 0.000 1.149 115 S CA -0.716 57.542 58.200 0.097 0.000 0.842 115 S CB 0.760 64.020 63.200 0.100 0.000 1.160 115 S HN 0.361 nan 8.310 nan 0.000 0.487 116 D N 0.077 120.319 120.400 -0.265 0.000 2.221 116 D HA 0.009 4.612 4.640 -0.061 0.000 0.204 116 D C 0.752 176.703 176.300 -0.582 0.000 0.982 116 D CA 1.661 55.354 54.000 -0.511 0.000 0.857 116 D CB -0.280 40.035 40.800 -0.809 0.000 0.934 116 D HN 0.600 nan 8.370 nan 0.000 0.475 117 Y N -0.602 119.676 120.300 -0.036 0.000 2.467 117 Y HA 0.371 4.905 4.550 -0.026 0.000 0.250 117 Y C 0.577 176.437 175.900 -0.068 0.000 1.155 117 Y CA -0.172 57.885 58.100 -0.072 0.000 1.249 117 Y CB 0.699 39.125 38.460 -0.057 0.000 1.146 117 Y HN -0.198 nan 8.280 nan 0.000 0.524 118 I N 0.304 120.912 120.570 0.063 0.000 2.531 118 I HA 0.292 4.425 4.170 -0.061 0.000 0.283 118 I C -1.255 174.839 176.117 -0.039 0.000 1.083 118 I CA -0.499 60.830 61.300 0.048 0.000 1.071 118 I CB 1.491 39.585 38.000 0.156 0.000 1.210 118 I HN 0.032 nan 8.210 nan 0.000 0.450 119 H N 7.167 126.071 119.070 -0.277 0.000 3.038 119 H HA 0.525 5.044 4.556 -0.063 0.000 0.362 119 H C -2.933 172.255 175.328 -0.233 0.000 1.167 119 H CA -1.354 54.422 56.048 -0.452 0.000 1.197 119 H CB 3.134 32.762 29.762 -0.223 0.000 1.840 119 H HN 0.169 nan 8.280 nan 0.000 0.540 120 P HA 0.120 nan 4.420 nan 0.000 0.274 120 P C -0.861 176.511 177.300 0.119 0.000 1.246 120 P CA -0.406 62.602 63.100 -0.154 0.000 0.795 120 P CB 1.307 32.860 31.700 -0.244 0.000 1.006 121 V N 1.023 120.932 119.914 -0.009 0.000 2.850 121 V HA 0.325 4.408 4.120 -0.061 0.000 0.315 121 V C -0.182 175.760 176.094 -0.254 0.000 1.064 121 V CA -0.599 61.453 62.300 -0.412 0.000 0.979 121 V CB 1.589 32.790 31.823 -1.038 0.000 1.039 121 V HN 0.683 nan 8.190 nan 0.000 0.452 122 C N 4.701 123.803 119.300 -0.330 0.000 2.443 122 C HA 0.508 4.931 4.460 -0.061 0.000 0.369 122 C C 0.142 175.109 174.990 -0.038 0.000 1.241 122 C CA -0.843 58.049 59.018 -0.210 0.000 2.413 122 C CB 0.101 27.542 27.740 -0.499 0.000 2.451 122 C HN 0.696 nan 8.230 nan 0.000 0.595 123 L N 3.675 124.953 121.223 0.092 0.000 2.289 123 L HA 0.373 4.677 4.340 -0.061 0.000 0.285 123 L C -1.906 175.152 176.870 0.313 0.000 1.049 123 L CA -1.357 53.593 54.840 0.185 0.000 0.804 123 L CB 0.855 42.994 42.059 0.133 0.000 1.195 123 L HN 0.447 nan 8.230 nan 0.000 0.428 124 P HA 0.087 nan 4.420 nan 0.000 0.270 124 P C -1.444 175.940 177.300 0.140 0.000 1.223 124 P CA -0.334 62.853 63.100 0.146 0.000 0.785 124 P CB 0.505 32.262 31.700 0.094 0.000 0.923 125 D N -1.353 118.995 120.400 -0.087 0.000 2.392 125 D HA 0.303 4.906 4.640 -0.061 0.000 0.246 125 D C 1.258 177.244 176.300 -0.523 0.000 1.013 125 D CA -1.002 52.951 54.000 -0.079 0.000 0.993 125 D CB 1.054 41.831 40.800 -0.039 0.000 1.219 125 D HN 0.188 nan 8.370 nan 0.000 0.538 126 R N -0.359 119.828 120.500 -0.522 0.000 2.133 126 R HA -0.244 4.060 4.340 -0.061 0.000 0.247 126 R C 0.908 176.857 176.300 -0.584 0.000 1.151 126 R CA 1.815 57.406 56.100 -0.849 0.000 0.971 126 R CB -0.036 30.160 30.300 -0.174 0.000 0.866 126 R HN 0.541 nan 8.270 nan 0.000 0.447 127 E N -0.339 119.648 120.200 -0.356 0.000 2.112 127 E HA 0.002 4.316 4.350 -0.061 0.000 0.190 127 E C 0.373 176.789 176.600 -0.307 0.000 0.979 127 E CA 0.831 57.073 56.400 -0.264 0.000 0.814 127 E CB -0.181 29.417 29.700 -0.170 0.000 0.762 127 E HN 0.132 nan 8.360 nan 0.000 0.460 128 T N 2.010 116.336 114.554 -0.380 0.000 2.784 128 T HA 0.197 4.510 4.350 -0.061 0.000 0.291 128 T C 0.999 175.464 174.700 -0.392 0.000 0.942 128 T CA 0.396 62.230 62.100 -0.443 0.000 1.161 128 T CB 0.173 68.597 68.868 -0.741 0.000 0.885 128 T HN 0.196 nan 8.240 nan 0.000 0.534 129 L N 1.267 122.423 121.223 -0.110 0.000 2.143 129 L HA -0.144 4.160 4.340 -0.061 0.000 0.481 129 L C 0.565 177.364 176.870 -0.118 0.000 0.721 129 L CA 0.373 55.205 54.840 -0.014 0.000 3.051 129 L CB -0.938 41.089 42.059 -0.054 0.000 0.790 129 L HN 0.535 nan 8.230 nan 0.000 0.723 130 L N 3.073 124.160 121.223 -0.226 0.000 2.505 130 L HA 0.136 4.440 4.340 -0.061 0.000 0.279 130 L C 0.163 176.819 176.870 -0.356 0.000 1.211 130 L CA 0.959 55.605 54.840 -0.323 0.000 1.059 130 L CB 0.123 41.985 42.059 -0.328 0.000 1.340 130 L HN 0.244 nan 8.230 nan 0.000 0.447 131 Q N 2.013 121.533 119.800 -0.467 0.000 2.284 131 Q HA 0.424 4.727 4.340 -0.061 0.000 0.269 131 Q C -0.582 175.131 176.000 -0.477 0.000 1.026 131 Q CA -0.745 54.709 55.803 -0.581 0.000 0.831 131 Q CB 2.763 30.873 28.738 -1.046 0.000 1.322 131 Q HN 0.618 nan 8.270 nan 0.000 0.419 132 A N 0.722 123.364 122.820 -0.297 0.000 2.567 132 A HA 0.411 4.695 4.320 -0.061 0.000 0.240 132 A C 1.217 178.741 177.584 -0.101 0.000 1.053 132 A CA 1.508 53.443 52.037 -0.171 0.000 0.755 132 A CB -0.505 18.418 19.000 -0.128 0.000 0.978 132 A HN 1.117 nan 8.150 nan 0.000 0.507 133 G N 0.822 109.615 108.800 -0.011 0.000 2.284 133 G HA2 -0.223 3.701 3.960 -0.061 0.000 0.230 133 G HA3 -0.223 3.701 3.960 -0.061 0.000 0.230 133 G C 0.174 175.221 174.900 0.244 0.000 1.021 133 G CA 0.309 45.470 45.100 0.102 0.000 0.619 133 G HN 0.765 nan 8.290 nan 0.000 0.510 134 Y N 1.668 121.939 120.300 -0.048 0.000 2.379 134 Y HA 0.562 5.075 4.550 -0.061 0.000 0.337 134 Y C 1.196 177.084 175.900 -0.020 0.000 1.238 134 Y CA -0.706 57.370 58.100 -0.040 0.000 1.405 134 Y CB 0.541 38.966 38.460 -0.058 0.000 1.310 134 Y HN 0.116 nan 8.280 nan 0.000 0.569 135 K N 1.134 121.593 120.400 0.099 0.000 2.182 135 K HA 0.650 4.933 4.320 -0.061 0.000 0.262 135 K C 0.165 176.760 176.600 -0.007 0.000 0.957 135 K CA -0.629 55.686 56.287 0.046 0.000 0.842 135 K CB 1.745 34.253 32.500 0.014 0.000 1.099 135 K HN 0.851 nan 8.250 nan 0.000 0.438 136 G N 1.183 109.907 108.800 -0.128 0.000 2.735 136 G HA2 0.547 4.470 3.960 -0.061 0.000 0.301 136 G HA3 0.547 4.470 3.960 -0.061 0.000 0.301 136 G C -1.286 173.230 174.900 -0.640 0.000 1.279 136 G CA -0.609 44.116 45.100 -0.625 0.000 1.019 136 G HN 0.518 nan 8.290 nan 0.000 0.497 137 R N -0.701 119.382 120.500 -0.695 0.000 2.628 137 R HA 0.621 4.924 4.340 -0.061 0.000 0.288 137 R C -1.616 174.495 176.300 -0.315 0.000 0.980 137 R CA -0.451 55.456 56.100 -0.322 0.000 0.891 137 R CB 2.185 32.436 30.300 -0.082 0.000 1.188 137 R HN 0.349 nan 8.270 nan 0.000 0.450 138 V N 2.638 122.484 119.914 -0.115 0.000 2.628 138 V HA 0.581 4.665 4.120 -0.061 0.000 0.306 138 V C -0.157 175.945 176.094 0.014 0.000 1.045 138 V CA -0.672 61.651 62.300 0.038 0.000 0.905 138 V CB 1.874 33.819 31.823 0.202 0.000 0.997 138 V HN 1.011 nan 8.190 nan 0.000 0.436 139 T N 0.003 114.563 114.554 0.009 0.000 2.896 139 T HA 0.970 5.283 4.350 -0.061 0.000 0.297 139 T C -0.245 174.382 174.700 -0.121 0.000 1.108 139 T CA -0.292 61.753 62.100 -0.092 0.000 1.004 139 T CB 2.153 70.919 68.868 -0.170 0.000 1.159 139 T HN 1.631 nan 8.240 nan 0.000 0.499 140 G N -0.472 108.172 108.800 -0.259 0.000 2.325 140 G HA2 0.362 4.285 3.960 -0.061 0.000 0.297 140 G HA3 0.362 4.285 3.960 -0.061 0.000 0.297 140 G C -1.007 173.742 174.900 -0.251 0.000 1.448 140 G CA -0.812 44.146 45.100 -0.237 0.000 0.838 140 G HN 0.670 nan 8.290 nan 0.000 0.579 141 W N 1.029 122.354 121.300 0.042 0.000 3.316 141 W HA 0.333 4.957 4.660 -0.061 0.000 0.327 141 W C 1.313 177.856 176.519 0.041 0.000 1.232 141 W CA 0.043 57.406 57.345 0.029 0.000 1.805 141 W CB 0.422 29.901 29.460 0.030 0.000 1.090 141 W HN 0.833 nan 8.180 nan 0.000 0.654 142 G N 1.522 110.451 108.800 0.214 0.000 2.647 142 G HA2 -0.081 3.842 3.960 -0.061 0.000 0.271 142 G HA3 -0.081 3.842 3.960 -0.061 0.000 0.271 142 G C 0.309 175.282 174.900 0.121 0.000 1.300 142 G CA -0.417 44.778 45.100 0.159 0.000 0.997 142 G HN -0.087 nan 8.290 nan 0.000 0.533 143 N N -0.683 118.077 118.700 0.099 0.000 2.353 143 N HA 0.001 4.704 4.740 -0.061 0.000 0.248 143 N C 1.329 176.879 175.510 0.067 0.000 1.240 143 N CA -0.017 53.079 53.050 0.077 0.000 0.862 143 N CB 0.869 39.396 38.487 0.067 0.000 1.086 143 N HN 0.355 nan 8.380 nan 0.000 0.453 144 L N -0.078 121.180 121.223 0.057 0.000 2.591 144 L HA 0.189 4.493 4.340 -0.061 0.000 0.228 144 L C 0.978 177.874 176.870 0.044 0.000 1.133 144 L CA 0.297 55.166 54.840 0.048 0.000 0.880 144 L CB -0.708 41.377 42.059 0.042 0.000 1.033 144 L HN 0.567 nan 8.230 nan 0.000 0.450 145 K N 0.523 120.949 120.400 0.044 0.000 2.610 145 K HA 0.389 4.672 4.320 -0.061 0.000 0.278 145 K C -0.599 176.024 176.600 0.039 0.000 0.964 145 K CA -0.711 55.599 56.287 0.039 0.000 0.859 145 K CB 1.079 33.598 32.500 0.032 0.000 1.434 145 K HN 0.040 nan 8.250 nan 0.000 0.410 151 Q N 1.631 121.461 119.800 0.050 0.000 2.310 151 Q HA 0.489 4.793 4.340 -0.061 0.000 0.270 151 Q C -2.789 173.249 176.000 0.062 0.000 1.025 151 Q CA -1.895 53.947 55.803 0.064 0.000 0.772 151 Q CB 2.892 31.665 28.738 0.058 0.000 1.253 151 Q HN 0.151 nan 8.270 nan 0.000 0.450 152 P HA 0.051 nan 4.420 nan 0.000 0.276 152 P C 0.188 177.534 177.300 0.075 0.000 1.252 152 P CA -0.369 62.775 63.100 0.073 0.000 0.802 152 P CB 1.023 32.776 31.700 0.088 0.000 1.035 153 S N -0.957 114.771 115.700 0.046 0.000 2.470 153 S HA 0.166 4.599 4.470 -0.061 0.000 0.222 153 S C 0.702 175.319 174.600 0.028 0.000 1.024 153 S CA 0.163 58.382 58.200 0.032 0.000 0.931 153 S CB -0.063 63.146 63.200 0.015 0.000 0.791 153 S HN 0.263 nan 8.310 nan 0.000 0.513 154 V N 1.589 121.503 119.914 0.001 0.000 2.962 154 V HA 0.476 4.559 4.120 -0.061 0.000 0.313 154 V C -0.573 175.466 176.094 -0.091 0.000 1.099 154 V CA -1.259 60.962 62.300 -0.132 0.000 0.971 154 V CB 2.067 33.706 31.823 -0.307 0.000 1.028 154 V HN 0.505 nan 8.190 nan 0.000 0.430 155 L N 4.341 125.452 121.223 -0.188 0.000 2.628 155 L HA 0.058 4.361 4.340 -0.061 0.000 0.292 155 L C 0.137 176.828 176.870 -0.298 0.000 1.250 155 L CA 1.248 55.761 54.840 -0.545 0.000 0.892 155 L CB 0.213 41.856 42.059 -0.694 0.000 1.138 155 L HN 0.643 nan 8.230 nan 0.000 0.502 156 Q N 3.943 123.576 119.800 -0.278 0.000 2.297 156 Q HA 0.686 4.989 4.340 -0.061 0.000 0.268 156 Q C -1.185 174.732 176.000 -0.138 0.000 1.045 156 Q CA -0.673 55.046 55.803 -0.140 0.000 0.861 156 Q CB 2.394 31.087 28.738 -0.074 0.000 1.344 156 Q HN 0.574 nan 8.270 nan 0.000 0.452 157 V N 0.357 120.226 119.914 -0.074 0.000 2.932 157 V HA 0.728 4.811 4.120 -0.061 0.000 0.307 157 V C -1.637 174.451 176.094 -0.010 0.000 1.147 157 V CA -0.587 61.679 62.300 -0.058 0.000 0.951 157 V CB 2.255 34.034 31.823 -0.074 0.000 1.031 157 V HN 0.564 nan 8.190 nan 0.000 0.426 158 V N 5.326 125.246 119.914 0.010 0.000 3.078 158 V HA 0.754 4.837 4.120 -0.061 0.000 0.311 158 V C -1.322 174.795 176.094 0.038 0.000 1.138 158 V CA -0.678 61.652 62.300 0.049 0.000 1.007 158 V CB 2.810 34.685 31.823 0.087 0.000 1.045 158 V HN 1.009 nan 8.190 nan 0.000 0.432 159 N N 4.080 122.822 118.700 0.070 0.000 2.346 159 N HA 0.707 5.411 4.740 -0.061 0.000 0.289 159 N C -1.408 174.151 175.510 0.082 0.000 1.027 159 N CA -0.208 52.866 53.050 0.040 0.000 0.864 159 N CB 1.988 40.511 38.487 0.060 0.000 1.370 159 N HN 0.539 nan 8.380 nan 0.000 0.481 160 L N 2.034 123.264 121.223 0.013 0.000 2.371 160 L HA 0.672 4.975 4.340 -0.061 0.000 0.262 160 L C -2.410 174.411 176.870 -0.082 0.000 1.006 160 L CA -1.946 52.846 54.840 -0.079 0.000 0.818 160 L CB 2.979 45.069 42.059 0.051 0.000 1.354 160 L HN 0.250 nan 8.230 nan 0.000 0.415 161 P HA 0.394 nan 4.420 nan 0.000 0.286 161 P C -0.792 176.478 177.300 -0.050 0.000 1.261 161 P CA -0.408 62.615 63.100 -0.128 0.000 0.821 161 P CB 1.083 32.648 31.700 -0.225 0.000 1.013 162 I N 1.136 121.707 120.570 0.002 0.000 2.581 162 I HA 0.192 4.325 4.170 -0.061 0.000 0.288 162 I C 0.244 176.292 176.117 -0.116 0.000 1.047 162 I CA -0.432 60.834 61.300 -0.056 0.000 1.374 162 I CB 0.745 38.678 38.000 -0.111 0.000 1.423 162 I HN -0.005 nan 8.210 nan 0.000 0.549 163 V N 4.269 124.080 119.914 -0.172 0.000 2.513 163 V HA 0.246 4.330 4.120 -0.061 0.000 0.299 163 V C -0.260 175.708 176.094 -0.209 0.000 1.035 163 V CA -0.977 61.176 62.300 -0.245 0.000 0.889 163 V CB 1.601 33.139 31.823 -0.475 0.000 0.988 163 V HN 0.634 nan 8.190 nan 0.000 0.440 164 E N 2.940 123.036 120.200 -0.173 0.000 2.481 164 E HA 0.077 4.390 4.350 -0.061 0.000 0.263 164 E C 1.169 177.699 176.600 -0.116 0.000 0.992 164 E CA 0.126 56.451 56.400 -0.125 0.000 0.938 164 E CB 0.349 29.991 29.700 -0.095 0.000 0.933 164 E HN 0.404 nan 8.360 nan 0.000 0.453 165 R N 3.480 123.940 120.500 -0.067 0.000 2.112 165 R HA -0.170 4.134 4.340 -0.061 0.000 0.242 165 R C -0.786 175.505 176.300 -0.016 0.000 1.137 165 R CA 1.898 57.983 56.100 -0.026 0.000 0.944 165 R CB -1.618 28.686 30.300 0.008 0.000 0.857 165 R HN 0.530 nan 8.270 nan 0.000 0.435 166 P HA -0.157 nan 4.420 nan 0.000 0.216 166 P C 1.677 178.978 177.300 0.001 0.000 1.157 166 P CA 1.351 64.451 63.100 0.001 0.000 0.880 166 P CB -0.200 31.498 31.700 -0.004 0.000 0.791 167 V N -0.257 119.630 119.914 -0.044 0.000 2.295 167 V HA -0.283 3.800 4.120 -0.061 0.000 0.246 167 V C 2.833 178.891 176.094 -0.059 0.000 1.049 167 V CA 2.081 64.345 62.300 -0.060 0.000 1.024 167 V CB -1.675 30.057 31.823 -0.153 0.000 0.648 167 V HN 0.179 nan 8.190 nan 0.000 0.447 168 c N -0.155 118.362 118.600 -0.139 0.000 2.367 168 c HA -0.267 4.266 4.570 -0.061 0.000 0.276 168 c C 2.808 177.030 174.090 0.220 0.000 1.195 168 c CA 1.656 57.955 56.329 -0.050 0.000 1.756 168 c CB -1.033 41.420 42.510 -0.095 0.000 2.046 168 c HN 0.541 nan 8.230 nan 0.000 0.453 169 K N 0.296 120.789 120.400 0.156 0.000 2.032 169 K HA -0.157 4.126 4.320 -0.061 0.000 0.209 169 K C 1.459 178.146 176.600 0.145 0.000 1.048 169 K CA 1.821 58.203 56.287 0.158 0.000 0.927 169 K CB -0.273 32.286 32.500 0.098 0.000 0.712 169 K HN 0.452 nan 8.250 nan 0.000 0.441 170 D N -0.299 120.173 120.400 0.119 0.000 2.378 170 D HA -0.078 4.526 4.640 -0.061 0.000 0.222 170 D C 1.628 178.018 176.300 0.149 0.000 0.980 170 D CA 0.894 54.960 54.000 0.111 0.000 0.907 170 D CB 0.077 40.928 40.800 0.085 0.000 0.899 170 D HN 0.222 nan 8.370 nan 0.000 0.527 171 S N -1.773 114.057 115.700 0.215 0.000 2.528 171 S HA 0.054 4.487 4.470 -0.061 0.000 0.219 171 S C 1.039 175.776 174.600 0.229 0.000 0.985 171 S CA 0.128 58.491 58.200 0.272 0.000 0.914 171 S CB 0.585 64.066 63.200 0.468 0.000 0.776 171 S HN 0.142 nan 8.310 nan 0.000 0.526 172 T N -0.018 114.655 114.554 0.199 0.000 2.681 172 T HA 0.519 4.832 4.350 -0.061 0.000 0.296 172 T C -0.528 174.226 174.700 0.091 0.000 1.157 172 T CA -0.795 61.398 62.100 0.154 0.000 1.025 172 T CB 1.338 70.329 68.868 0.204 0.000 1.441 172 T HN 0.118 nan 8.240 nan 0.000 0.504 173 R N -0.101 120.426 120.500 0.045 0.000 2.404 173 R HA 0.379 4.682 4.340 -0.061 0.000 0.237 173 R C -0.066 176.217 176.300 -0.028 0.000 0.907 173 R CA -0.234 55.871 56.100 0.008 0.000 1.063 173 R CB 0.066 30.361 30.300 -0.009 0.000 1.134 173 R HN 0.383 nan 8.270 nan 0.000 0.529 174 I N 1.712 122.253 120.570 -0.048 0.000 2.588 174 I HA 0.030 4.163 4.170 -0.061 0.000 0.283 174 I C 0.808 176.899 176.117 -0.043 0.000 1.119 174 I CA -0.166 61.061 61.300 -0.123 0.000 1.419 174 I CB 0.482 38.284 38.000 -0.330 0.000 1.394 174 I HN -0.074 nan 8.210 nan 0.000 0.562 175 R N 6.141 126.603 120.500 -0.063 0.000 2.458 175 R HA 0.192 4.496 4.340 -0.061 0.000 0.303 175 R C -0.792 175.522 176.300 0.024 0.000 1.013 175 R CA -0.165 55.923 56.100 -0.020 0.000 1.026 175 R CB 0.169 30.442 30.300 -0.045 0.000 0.948 175 R HN 0.466 nan 8.270 nan 0.000 0.417 176 I N 4.756 125.371 120.570 0.075 0.000 2.353 176 I HA 0.136 4.269 4.170 -0.061 0.000 0.293 176 I C 0.940 177.125 176.117 0.114 0.000 0.992 176 I CA -0.156 61.229 61.300 0.143 0.000 1.268 176 I CB 1.356 39.476 38.000 0.200 0.000 1.387 176 I HN 0.730 nan 8.210 nan 0.000 0.478 177 T N 0.641 115.270 114.554 0.125 0.000 2.937 177 T HA 0.323 4.636 4.350 -0.061 0.000 0.283 177 T C 0.686 175.446 174.700 0.099 0.000 1.012 177 T CA -0.650 61.500 62.100 0.083 0.000 0.997 177 T CB 1.921 70.821 68.868 0.054 0.000 1.136 177 T HN 0.431 nan 8.240 nan 0.000 0.551 178 D N 0.394 120.828 120.400 0.056 0.000 2.269 178 D HA -0.041 4.563 4.640 -0.061 0.000 0.208 178 D C 1.157 177.484 176.300 0.044 0.000 0.963 178 D CA 0.669 54.691 54.000 0.037 0.000 0.864 178 D CB -0.136 40.655 40.800 -0.016 0.000 0.936 178 D HN 0.476 nan 8.370 nan 0.000 0.505 179 N N 0.224 118.962 118.700 0.063 0.000 2.501 179 N HA 0.007 4.710 4.740 -0.061 0.000 0.195 179 N C 0.237 175.886 175.510 0.232 0.000 1.213 179 N CA 0.379 53.494 53.050 0.109 0.000 0.864 179 N CB 0.227 38.740 38.487 0.044 0.000 0.999 179 N HN 0.339 nan 8.380 nan 0.000 0.454 180 M N -0.256 119.506 119.600 0.271 0.000 2.631 180 M HA 0.516 4.959 4.480 -0.061 0.000 0.288 180 M C -1.080 175.431 176.300 0.353 0.000 1.260 180 M CA -1.115 54.355 55.300 0.282 0.000 0.842 180 M CB 2.552 35.323 32.600 0.284 0.000 1.743 180 M HN -0.042 nan 8.290 nan 0.000 0.461 181 F N -0.195 119.796 119.950 0.068 0.000 2.645 181 F HA 0.906 5.396 4.527 -0.062 0.000 0.310 181 F C -1.215 174.401 175.800 -0.306 0.000 1.102 181 F CA -1.401 56.538 58.000 -0.102 0.000 0.952 181 F CB 1.012 39.913 39.000 -0.165 0.000 1.326 181 F HN 0.914 nan 8.300 nan 0.000 0.456 182 c N 1.988 120.412 118.600 -0.292 0.000 2.707 182 c HA 1.024 5.557 4.570 -0.061 0.000 0.313 182 c C -0.687 173.230 174.090 -0.289 0.000 1.209 182 c CA -0.012 55.922 56.329 -0.659 0.000 1.635 182 c CB 0.779 42.483 42.510 -1.343 0.000 2.206 182 c HN 1.602 nan 8.230 nan 0.000 0.485 183 A N 1.880 124.588 122.820 -0.186 0.000 2.486 183 A HA 0.776 5.059 4.320 -0.061 0.000 0.300 183 A C -1.375 176.281 177.584 0.119 0.000 1.048 183 A CA -0.493 51.515 52.037 -0.048 0.000 0.696 183 A CB 0.665 19.624 19.000 -0.069 0.000 1.278 183 A HN 0.916 nan 8.150 nan 0.000 0.405 184 Y N 0.761 121.171 120.300 0.183 0.000 2.295 184 Y HA 0.330 4.842 4.550 -0.062 0.000 0.331 184 Y C 1.479 177.499 175.900 0.200 0.000 1.311 184 Y CA -0.029 58.169 58.100 0.164 0.000 1.430 184 Y CB 0.931 39.449 38.460 0.097 0.000 1.339 184 Y HN 0.712 nan 8.280 nan 0.000 0.552 185 K N 0.256 120.870 120.400 0.357 0.000 2.393 185 K HA 0.051 4.335 4.320 -0.061 0.000 0.193 185 K C -0.167 176.532 176.600 0.165 0.000 1.026 185 K CA -0.024 56.419 56.287 0.260 0.000 1.064 185 K CB 0.183 32.818 32.500 0.225 0.000 0.833 185 K HN 0.476 nan 8.250 nan 0.000 0.521 186 K N 1.348 121.597 120.400 -0.251 0.000 7.154 186 K HA -0.271 4.012 4.320 -0.061 0.000 0.575 186 K C -0.366 176.017 176.600 -0.361 0.000 2.583 186 K CA 1.102 57.086 56.287 -0.505 0.000 2.027 186 K CB 0.123 32.032 32.500 -0.986 0.000 2.075 186 K HN 0.446 nan 8.250 nan 0.000 0.267 187 R N 0.828 121.225 120.500 -0.172 0.000 2.929 187 R HA 0.824 5.127 4.340 -0.061 0.000 0.259 187 R C -0.195 176.210 176.300 0.176 0.000 1.141 187 R CA -0.532 55.621 56.100 0.087 0.000 0.991 187 R CB 1.262 31.588 30.300 0.045 0.000 1.287 187 R HN 0.992 nan 8.270 nan 0.000 0.450 188 G N -0.073 108.826 108.800 0.165 0.000 2.362 188 G HA2 0.309 4.232 3.960 -0.061 0.000 0.656 188 G HA3 0.309 4.232 3.960 -0.061 0.000 0.656 188 G C -1.971 173.020 174.900 0.152 0.000 1.376 188 G CA -0.063 45.125 45.100 0.146 0.000 0.971 188 G HN 0.824 nan 8.290 nan 0.000 0.636 189 D N -1.313 119.165 120.400 0.130 0.000 2.764 189 D HA 0.731 5.335 4.640 -0.061 0.000 0.293 189 D C 0.411 176.789 176.300 0.129 0.000 1.287 189 D CA 0.721 54.802 54.000 0.136 0.000 0.768 189 D CB 1.161 42.021 40.800 0.099 0.000 1.288 189 D HN 1.331 nan 8.370 nan 0.000 0.426 190 A N -0.187 122.718 122.820 0.142 0.000 2.280 190 A HA 0.702 4.985 4.320 -0.061 0.000 0.268 190 A C 0.087 177.724 177.584 0.088 0.000 1.111 190 A CA 0.000 52.110 52.037 0.121 0.000 0.814 190 A CB 0.484 19.553 19.000 0.115 0.000 1.093 190 A HN 0.695 nan 8.150 nan 0.000 0.498 191 c N -1.638 117.015 118.600 0.087 0.000 3.314 191 c HA 0.573 5.106 4.570 -0.061 0.000 0.344 191 c C -0.725 173.420 174.090 0.091 0.000 1.461 191 c CA -0.550 55.827 56.329 0.080 0.000 1.249 191 c CB 0.747 43.301 42.510 0.074 0.000 1.632 191 c HN 1.001 nan 8.230 nan 0.000 0.452 192 E N 0.335 120.586 120.200 0.084 0.000 2.481 192 E HA 0.397 4.710 4.350 -0.061 0.000 0.263 192 E C 1.043 177.710 176.600 0.112 0.000 0.992 192 E CA 2.073 58.529 56.400 0.094 0.000 0.938 192 E CB 0.116 29.861 29.700 0.076 0.000 0.933 192 E HN 1.392 nan 8.360 nan 0.000 0.453 193 G N 3.292 112.171 108.800 0.132 0.000 2.268 193 G HA2 -0.309 3.614 3.960 -0.061 0.000 0.240 193 G HA3 -0.309 3.614 3.960 -0.061 0.000 0.240 193 G C 0.859 175.866 174.900 0.178 0.000 1.010 193 G CA 0.356 45.545 45.100 0.149 0.000 0.618 193 G HN 0.568 nan 8.290 nan 0.000 0.516 194 D N 1.068 121.564 120.400 0.160 0.000 2.194 194 D HA 0.120 4.723 4.640 -0.061 0.000 0.204 194 D C 1.576 177.973 176.300 0.162 0.000 0.964 194 D CA 0.959 55.052 54.000 0.155 0.000 0.846 194 D CB -0.272 40.605 40.800 0.129 0.000 0.962 194 D HN 0.392 nan 8.370 nan 0.000 0.490 195 S N -0.483 115.323 115.700 0.176 0.000 2.711 195 S HA 0.152 4.585 4.470 -0.061 0.000 0.320 195 S C 1.564 176.226 174.600 0.104 0.000 1.240 195 S CA 1.025 59.340 58.200 0.192 0.000 1.034 195 S CB 0.389 63.801 63.200 0.354 0.000 0.741 195 S HN 0.532 nan 8.310 nan 0.000 0.496 196 G N 2.190 111.025 108.800 0.059 0.000 2.205 196 G HA2 -0.211 3.713 3.960 -0.061 0.000 0.261 196 G HA3 -0.211 3.713 3.960 -0.061 0.000 0.261 196 G C 0.468 175.444 174.900 0.126 0.000 0.980 196 G CA 0.205 45.331 45.100 0.042 0.000 0.632 196 G HN 1.178 nan 8.290 nan 0.000 0.533 197 G N 0.408 109.304 108.800 0.160 0.000 2.651 197 G HA2 0.560 4.484 3.960 -0.061 0.000 0.260 197 G HA3 0.560 4.484 3.960 -0.061 0.000 0.260 197 G C -2.170 172.859 174.900 0.214 0.000 1.216 197 G CA -0.234 44.975 45.100 0.181 0.000 0.913 197 G HN 0.329 nan 8.290 nan 0.000 0.535 198 P HA 0.314 nan 4.420 nan 0.000 0.290 198 P C -1.255 176.210 177.300 0.277 0.000 1.275 198 P CA -0.618 62.616 63.100 0.224 0.000 0.841 198 P CB 1.369 33.163 31.700 0.157 0.000 1.042 199 F N 4.500 124.529 119.950 0.130 0.000 2.388 199 F HA 0.461 4.951 4.527 -0.061 0.000 0.358 199 F C -0.712 175.137 175.800 0.082 0.000 1.122 199 F CA -0.891 57.145 58.000 0.060 0.000 1.056 199 F CB 0.722 39.642 39.000 -0.134 0.000 1.155 199 F HN 0.166 nan 8.300 nan 0.000 0.461 200 V N 4.624 124.454 119.914 -0.140 0.000 2.815 200 V HA 0.717 4.801 4.120 -0.061 0.000 0.314 200 V C -0.699 175.415 176.094 0.032 0.000 1.064 200 V CA -0.910 61.405 62.300 0.026 0.000 0.952 200 V CB 1.925 33.807 31.823 0.099 0.000 1.020 200 V HN 0.917 nan 8.190 nan 0.000 0.439 201 M N 2.873 122.582 119.600 0.181 0.000 2.591 201 M HA 0.559 5.002 4.480 -0.061 0.000 0.306 201 M C -0.708 175.592 176.300 0.001 0.000 1.190 201 M CA -0.563 54.794 55.300 0.094 0.000 0.889 201 M CB 2.551 35.182 32.600 0.052 0.000 1.728 201 M HN 0.830 nan 8.290 nan 0.000 0.458 202 K N 0.995 121.164 120.400 -0.385 0.000 2.293 202 K HA 0.406 4.689 4.320 -0.061 0.000 0.267 202 K C 0.011 176.399 176.600 -0.354 0.000 1.010 202 K CA -0.270 55.536 56.287 -0.800 0.000 0.875 202 K CB 1.576 33.131 32.500 -1.574 0.000 1.106 202 K HN 0.728 nan 8.250 nan 0.000 0.450 203 S N 3.741 119.363 115.700 -0.130 0.000 2.154 203 S HA -0.161 4.273 4.470 -0.061 0.000 0.154 203 S C 1.013 175.530 174.600 -0.139 0.000 1.392 203 S CA 1.339 59.490 58.200 -0.081 0.000 2.418 203 S CB -0.491 62.736 63.200 0.044 0.000 0.325 203 S HN 1.065 nan 8.310 nan 0.000 0.348 204 N N 0.414 119.105 118.700 -0.014 0.000 2.456 204 N HA -0.415 4.288 4.740 -0.061 0.000 0.236 204 N C -0.215 175.286 175.510 -0.015 0.000 1.299 204 N CA 1.669 54.723 53.050 0.006 0.000 0.822 204 N CB -1.876 36.641 38.487 0.050 0.000 1.240 204 N HN 0.733 nan 8.380 nan 0.000 0.595 205 N N -2.101 116.562 118.700 -0.062 0.000 2.741 205 N HA -0.193 4.510 4.740 -0.061 0.000 0.251 205 N C -0.856 174.563 175.510 -0.151 0.000 1.112 205 N CA 1.422 54.398 53.050 -0.123 0.000 0.750 205 N CB -1.150 37.287 38.487 -0.082 0.000 1.119 205 N HN 0.588 nan 8.380 nan 0.000 0.561 206 R N -0.474 119.949 120.500 -0.129 0.000 2.428 206 R HA 0.402 4.705 4.340 -0.061 0.000 0.294 206 R C -0.525 175.570 176.300 -0.342 0.000 1.000 206 R CA -0.584 55.407 56.100 -0.182 0.000 0.960 206 R CB 0.653 30.834 30.300 -0.198 0.000 1.076 206 R HN 0.135 nan 8.270 nan 0.000 0.475 207 W N 2.281 123.409 121.300 -0.286 0.000 2.315 207 W HA 0.257 4.884 4.660 -0.055 0.000 0.316 207 W C -0.478 175.633 176.519 -0.681 0.000 1.211 207 W CA 0.041 57.183 57.345 -0.339 0.000 1.201 207 W CB 0.476 29.739 29.460 -0.329 0.000 1.184 207 W HN 0.396 nan 8.180 nan 0.000 0.544 208 Y N 1.177 121.481 120.300 0.006 0.000 2.376 208 Y HA 0.210 4.724 4.550 -0.060 0.000 0.340 208 Y C 0.188 176.063 175.900 -0.042 0.000 0.965 208 Y CA -1.431 56.639 58.100 -0.049 0.000 1.078 208 Y CB 1.762 40.200 38.460 -0.037 0.000 1.193 208 Y HN 0.330 nan 8.280 nan 0.000 0.452 209 Q N 3.942 123.793 119.800 0.086 0.000 2.423 209 Q HA 0.178 4.481 4.340 -0.061 0.000 0.235 209 Q C 0.223 176.342 176.000 0.200 0.000 1.100 209 Q CA -0.413 55.446 55.803 0.093 0.000 0.908 209 Q CB 0.528 29.278 28.738 0.020 0.000 1.312 209 Q HN 0.768 nan 8.270 nan 0.000 0.497 210 M N 1.603 121.355 119.600 0.253 0.000 2.156 210 M HA 0.172 4.615 4.480 -0.061 0.000 0.264 210 M C 0.924 177.420 176.300 0.326 0.000 1.067 210 M CA 0.873 56.309 55.300 0.226 0.000 1.131 210 M CB -0.680 32.009 32.600 0.149 0.000 1.368 210 M HN 0.538 nan 8.290 nan 0.000 0.416 211 G N -0.073 108.996 108.800 0.448 0.000 2.680 211 G HA2 0.688 4.611 3.960 -0.061 0.000 0.290 211 G HA3 0.688 4.611 3.960 -0.061 0.000 0.290 211 G C -1.386 173.710 174.900 0.327 0.000 1.355 211 G CA -0.703 44.617 45.100 0.366 0.000 0.903 211 G HN 0.152 nan 8.290 nan 0.000 0.474 212 I N 0.513 121.244 120.570 0.268 0.000 2.377 212 I HA 0.251 4.384 4.170 -0.061 0.000 0.293 212 I C 0.130 176.382 176.117 0.225 0.000 0.987 212 I CA -0.979 60.461 61.300 0.234 0.000 1.185 212 I CB 2.219 40.314 38.000 0.159 0.000 1.341 212 I HN 0.080 nan 8.210 nan 0.000 0.455 213 V N 5.831 125.877 119.914 0.220 0.000 2.400 213 V HA -0.035 4.049 4.120 -0.061 0.000 0.263 213 V C 0.917 177.009 176.094 -0.005 0.000 1.026 213 V CA 0.562 62.859 62.300 -0.005 0.000 1.077 213 V CB 0.201 32.084 31.823 0.100 0.000 1.054 213 V HN 0.963 nan 8.190 nan 0.000 0.477 214 S N 6.006 121.607 115.700 -0.166 0.000 2.349 214 S HA 0.290 4.723 4.470 -0.061 0.000 0.167 214 S C 0.343 175.036 174.600 0.155 0.000 1.027 214 S CA 0.159 58.413 58.200 0.091 0.000 1.284 214 S CB 0.294 63.507 63.200 0.022 0.000 0.774 214 S HN 0.857 nan 8.310 nan 0.000 0.448 215 W N -0.226 121.031 121.300 -0.072 0.000 3.205 215 W HA 0.700 5.323 4.660 -0.062 0.000 0.336 215 W C -0.386 176.115 176.519 -0.029 0.000 1.171 215 W CA -0.588 56.696 57.345 -0.102 0.000 1.035 215 W CB 0.473 29.847 29.460 -0.144 0.000 1.500 215 W HN 0.716 nan 8.180 nan 0.000 0.602 216 G N 0.356 109.400 108.800 0.407 0.000 2.411 216 G HA2 0.372 4.295 3.960 -0.061 0.000 0.295 216 G HA3 0.372 4.295 3.960 -0.061 0.000 0.295 216 G C -2.060 173.019 174.900 0.298 0.000 1.542 216 G CA -0.911 44.345 45.100 0.259 0.000 0.814 216 G HN 0.489 nan 8.290 nan 0.000 0.557 220 c N 1.049 119.677 118.600 0.046 0.000 2.913 220 c HA 0.750 5.284 4.570 -0.061 0.000 0.246 220 c C -0.042 174.070 174.090 0.037 0.000 1.857 220 c CA -0.583 55.774 56.329 0.047 0.000 1.690 220 c CB -1.331 41.210 42.510 0.051 0.000 3.235 220 c HN 0.523 nan 8.230 nan 0.000 0.475 221 R N 0.646 121.137 120.500 -0.015 0.000 4.599 221 R HA 0.077 4.381 4.340 -0.061 0.000 0.243 221 R C -2.131 174.131 176.300 -0.064 0.000 1.010 221 R CA -0.393 55.693 56.100 -0.024 0.000 1.340 221 R CB 0.271 30.564 30.300 -0.012 0.000 1.223 221 R HN 0.194 nan 8.270 nan 0.000 0.609 222 D N 0.590 120.964 120.400 -0.043 0.000 2.493 222 D HA 0.271 4.875 4.640 -0.061 0.000 0.240 222 D C 1.413 177.664 176.300 -0.082 0.000 1.142 222 D CA 2.344 56.312 54.000 -0.053 0.000 0.872 222 D CB 0.425 41.217 40.800 -0.014 0.000 1.173 222 D HN 0.740 nan 8.370 nan 0.000 0.467 223 G N 1.443 110.159 108.800 -0.141 0.000 2.155 223 G HA2 -0.268 3.655 3.960 -0.061 0.000 0.257 223 G HA3 -0.268 3.655 3.960 -0.061 0.000 0.257 223 G C 0.163 174.919 174.900 -0.241 0.000 0.983 223 G CA 0.164 45.187 45.100 -0.129 0.000 0.676 223 G HN 0.403 nan 8.290 nan 0.000 0.528 224 K N -0.730 119.415 120.400 -0.425 0.000 2.267 224 K HA 0.737 5.020 4.320 -0.061 0.000 0.246 224 K C -0.924 175.201 176.600 -0.792 0.000 0.954 224 K CA -0.702 55.378 56.287 -0.345 0.000 0.824 224 K CB 1.780 34.232 32.500 -0.080 0.000 1.167 224 K HN 0.184 nan 8.250 nan 0.000 0.431 225 Y N -1.279 119.073 120.300 0.087 0.000 2.492 225 Y HA 0.375 4.888 4.550 -0.062 0.000 0.346 225 Y C 0.783 176.635 175.900 -0.080 0.000 0.997 225 Y CA -1.081 56.994 58.100 -0.040 0.000 1.025 225 Y CB 1.977 40.301 38.460 -0.225 0.000 1.263 225 Y HN 0.724 nan 8.280 nan 0.000 0.454 226 G N 1.552 110.373 108.800 0.035 0.000 2.483 226 G HA2 0.399 4.322 3.960 -0.061 0.000 0.248 226 G HA3 0.399 4.322 3.960 -0.061 0.000 0.248 226 G C -1.352 173.291 174.900 -0.428 0.000 1.248 226 G CA -0.041 44.992 45.100 -0.113 0.000 0.838 226 G HN 0.340 nan 8.290 nan 0.000 0.566 227 F N 0.273 119.752 119.950 -0.784 0.000 2.508 227 F HA 0.586 5.076 4.527 -0.062 0.000 0.325 227 F C -0.539 174.550 175.800 -1.185 0.000 1.090 227 F CA -0.520 56.920 58.000 -0.934 0.000 0.945 227 F CB 2.204 40.356 39.000 -1.413 0.000 1.156 227 F HN 0.333 nan 8.300 nan 0.000 0.463 228 Y N -0.510 119.403 120.300 -0.644 0.000 2.512 228 Y HA 0.447 4.959 4.550 -0.063 0.000 0.348 228 Y C -0.013 175.600 175.900 -0.479 0.000 0.990 228 Y CA -1.754 55.950 58.100 -0.660 0.000 1.033 228 Y CB 1.440 39.157 38.460 -1.238 0.000 1.259 228 Y HN 0.408 nan 8.280 nan 0.000 0.461 229 T N 2.146 116.669 114.554 -0.051 0.000 2.834 229 T HA -0.017 4.296 4.350 -0.061 0.000 0.298 229 T C -0.112 174.712 174.700 0.207 0.000 0.966 229 T CA -0.217 61.941 62.100 0.097 0.000 1.141 229 T CB -0.092 68.850 68.868 0.123 0.000 0.905 229 T HN 0.500 nan 8.240 nan 0.000 0.535 230 H N 4.293 123.499 119.070 0.226 0.000 3.291 230 H HA 0.111 4.631 4.556 -0.061 0.000 0.256 230 H C 1.023 176.489 175.328 0.230 0.000 1.315 230 H CA -0.386 55.862 56.048 0.334 0.000 1.521 230 H CB -0.076 29.834 29.762 0.247 0.000 1.621 230 H HN 0.423 nan 8.280 nan 0.000 0.498 231 V N 5.944 126.052 119.914 0.322 0.000 2.287 231 V HA -0.301 3.783 4.120 -0.061 0.000 0.248 231 V C 2.255 178.535 176.094 0.310 0.000 1.053 231 V CA 1.801 64.271 62.300 0.284 0.000 1.027 231 V CB -0.911 31.060 31.823 0.246 0.000 0.646 231 V HN 0.577 nan 8.190 nan 0.000 0.447 232 F N 1.269 121.421 119.950 0.337 0.000 2.120 232 F HA -0.202 4.288 4.527 -0.062 0.000 0.300 232 F C 2.583 178.507 175.800 0.206 0.000 1.095 232 F CA 1.761 59.921 58.000 0.267 0.000 1.249 232 F CB -0.387 38.754 39.000 0.236 0.000 0.995 232 F HN -0.028 nan 8.300 nan 0.000 0.480 233 R N -0.035 120.407 120.500 -0.097 0.000 2.120 233 R HA -0.060 4.243 4.340 -0.061 0.000 0.234 233 R C 1.602 177.793 176.300 -0.182 0.000 1.123 233 R CA 1.274 57.209 56.100 -0.274 0.000 0.975 233 R CB -0.420 29.756 30.300 -0.206 0.000 0.866 233 R HN 0.354 nan 8.270 nan 0.000 0.446 234 L N 0.451 121.650 121.223 -0.041 0.000 2.741 234 L HA 0.121 4.424 4.340 -0.061 0.000 0.237 234 L C 1.945 178.877 176.870 0.103 0.000 1.178 234 L CA -0.177 54.709 54.840 0.076 0.000 0.973 234 L CB 0.141 42.277 42.059 0.128 0.000 1.255 234 L HN -0.092 nan 8.230 nan 0.000 0.498 235 K N 0.990 121.339 120.400 -0.085 0.000 2.057 235 K HA -0.163 4.120 4.320 -0.061 0.000 0.207 235 K C 1.803 178.383 176.600 -0.034 0.000 1.049 235 K CA 1.356 57.601 56.287 -0.071 0.000 0.931 235 K CB 0.264 32.644 32.500 -0.200 0.000 0.714 235 K HN 0.092 nan 8.250 nan 0.000 0.440 236 K N -0.286 120.084 120.400 -0.050 0.000 2.063 236 K HA -0.180 4.103 4.320 -0.061 0.000 0.208 236 K C 1.588 178.218 176.600 0.049 0.000 1.048 236 K CA 1.315 57.596 56.287 -0.010 0.000 0.928 236 K CB -0.602 31.891 32.500 -0.011 0.000 0.713 236 K HN 0.285 nan 8.250 nan 0.000 0.442 237 W N 0.867 122.148 121.300 -0.033 0.000 2.402 237 W HA -0.065 4.558 4.660 -0.062 0.000 0.286 237 W C 1.374 177.845 176.519 -0.080 0.000 1.221 237 W CA 1.177 58.505 57.345 -0.028 0.000 1.257 237 W CB -0.145 29.359 29.460 0.074 0.000 1.120 237 W HN -0.020 nan 8.180 nan 0.000 0.551 238 I N 0.515 120.987 120.570 -0.163 0.000 2.113 238 I HA -0.379 3.754 4.170 -0.061 0.000 0.238 238 I C 2.611 178.438 176.117 -0.484 0.000 1.070 238 I CA 1.894 62.954 61.300 -0.400 0.000 1.332 238 I CB -0.913 37.013 38.000 -0.123 0.000 1.044 238 I HN 0.005 nan 8.210 nan 0.000 0.402 239 Q N 0.488 120.112 119.800 -0.294 0.000 2.045 239 Q HA -0.310 3.993 4.340 -0.061 0.000 0.206 239 Q C 2.471 178.293 176.000 -0.296 0.000 0.991 239 Q CA 2.955 58.612 55.803 -0.244 0.000 0.851 239 Q CB -0.257 28.401 28.738 -0.132 0.000 0.911 239 Q HN 0.341 nan 8.270 nan 0.000 0.418 240 K N 0.224 120.454 120.400 -0.283 0.000 2.015 240 K HA -0.186 4.097 4.320 -0.061 0.000 0.216 240 K C 2.053 178.420 176.600 -0.388 0.000 1.052 240 K CA 1.651 57.775 56.287 -0.272 0.000 0.937 240 K CB -1.467 30.909 32.500 -0.206 0.000 0.719 240 K HN 0.409 nan 8.250 nan 0.000 0.446 241 V N -0.302 119.225 119.914 -0.646 0.000 2.427 241 V HA -0.000 4.083 4.120 -0.061 0.000 0.248 241 V C 2.362 178.041 176.094 -0.692 0.000 1.051 241 V CA 2.194 64.047 62.300 -0.743 0.000 1.048 241 V CB -0.446 30.724 31.823 -1.088 0.000 0.666 241 V HN 0.545 nan 8.190 nan 0.000 0.456 242 I N 1.552 121.677 120.570 -0.742 0.000 2.286 242 I HA -0.066 4.067 4.170 -0.061 0.000 0.245 242 I C 2.861 178.805 176.117 -0.287 0.000 1.104 242 I CA 1.748 62.660 61.300 -0.648 0.000 1.397 242 I CB -1.099 36.423 38.000 -0.796 0.000 1.072 242 I HN 0.526 nan 8.210 nan 0.000 0.417 243 D N 0.307 120.557 120.400 -0.249 0.000 2.092 243 D HA -0.208 4.396 4.640 -0.061 0.000 0.193 243 D C 1.562 177.802 176.300 -0.100 0.000 0.994 243 D CA 1.147 55.065 54.000 -0.137 0.000 0.828 243 D CB -0.455 40.273 40.800 -0.119 0.000 0.963 243 D HN 0.441 nan 8.370 nan 0.000 0.450 244 Q N 0.000 119.720 119.800 -0.134 0.000 2.315 244 Q HA 0.000 4.303 4.340 -0.061 0.000 0.214 244 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 244 Q CB 0.000 28.674 28.738 -0.107 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481