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 3czv_1_A DATA FIRST_RESID 4 DATA SEQUENCE SWGYREHNGP IHWKEFFPIA DGDQQSPIEI KTKEVKYDSS LRPLSIKYDP DATA SEQUENCE SSAKIISNSG HSFNVDFDDT ENKSVLRGGP LTGSYRLRQV HLHWGSADDH DATA SEQUENCE GSEHIVDGVS YAAELHVVHW NSDKYPSFVE AAHEPDGLAV LGVFLQIGEP DATA SEQUENCE NSQLQKITDT LDSIKEKGKQ TRFTNFDLLS LLPPSWDYWT YPGSLTVPPL DATA SEQUENCE LESVTWIVLK QPINISSQQL AKFRSLLCTA EGEAAAFLVS NHRPPQPLKG DATA SEQUENCE RKVRASFH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.433 174.600 -0.278 0.000 1.055 4 S CA 0.000 58.083 58.200 -0.196 0.000 1.107 4 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 5 W N 2.560 123.548 121.300 -0.520 0.000 2.123 5 W HA 0.646 5.306 4.660 -0.000 0.000 0.351 5 W C 0.133 176.576 176.519 -0.127 0.000 1.292 5 W CA 0.541 57.643 57.345 -0.405 0.000 1.263 5 W CB -0.394 28.681 29.460 -0.641 0.000 1.165 5 W HN 1.330 nan 8.180 nan 0.000 0.590 6 G N 1.007 109.897 108.800 0.150 0.000 2.588 6 G HA2 0.370 4.329 3.960 -0.000 0.000 0.281 6 G HA3 0.370 4.329 3.960 -0.000 0.000 0.281 6 G C -1.840 173.112 174.900 0.087 0.000 1.223 6 G CA -0.733 44.339 45.100 -0.047 0.000 0.871 6 G HN 0.472 nan 8.290 nan 0.000 0.492 7 Y N 0.684 121.116 120.300 0.221 0.000 2.641 7 Y HA 0.406 4.955 4.550 -0.001 0.000 0.248 7 Y C 1.507 177.431 175.900 0.041 0.000 1.170 7 Y CA -0.471 57.725 58.100 0.161 0.000 1.201 7 Y CB 0.671 39.205 38.460 0.124 0.000 1.232 7 Y HN 0.047 nan 8.280 nan 0.000 0.537 8 R N 0.220 120.763 120.500 0.071 0.000 2.546 8 R HA 0.102 4.442 4.340 -0.000 0.000 0.266 8 R C 1.234 177.465 176.300 -0.116 0.000 1.086 8 R CA -0.358 55.705 56.100 -0.062 0.000 1.160 8 R CB 0.693 30.858 30.300 -0.225 0.000 1.138 8 R HN 0.012 nan 8.270 nan 0.000 0.567 9 E N 1.115 121.278 120.200 -0.062 0.000 2.097 9 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 9 E C 1.564 178.229 176.600 0.109 0.000 1.000 9 E CA 2.216 58.648 56.400 0.053 0.000 0.804 9 E CB -0.087 29.680 29.700 0.112 0.000 0.740 9 E HN 0.718 nan 8.360 nan 0.000 0.454 10 H N -1.398 117.726 119.070 0.090 0.000 2.525 10 H HA 0.154 4.710 4.556 -0.001 0.000 0.275 10 H C 0.810 175.994 175.328 -0.239 0.000 0.984 10 H CA 1.117 57.100 56.048 -0.109 0.000 1.264 10 H CB -0.209 29.521 29.762 -0.054 0.000 1.432 10 H HN 0.213 nan 8.280 nan 0.000 0.549 11 N N 0.289 118.898 118.700 -0.151 0.000 2.241 11 N HA 0.176 4.916 4.740 -0.000 0.000 0.238 11 N C 0.646 176.396 175.510 0.399 0.000 1.244 11 N CA 0.149 53.323 53.050 0.207 0.000 0.880 11 N CB 0.039 38.622 38.487 0.160 0.000 1.179 11 N HN 0.371 nan 8.380 nan 0.000 0.513 12 G N 1.173 110.149 108.800 0.293 0.000 2.611 12 G HA2 0.256 4.216 3.960 -0.000 0.000 0.273 12 G HA3 0.256 4.216 3.960 -0.000 0.000 0.273 12 G C -1.441 173.261 174.900 -0.331 0.000 1.305 12 G CA -1.128 44.034 45.100 0.104 0.000 1.010 12 G HN -0.057 nan 8.290 nan 0.000 0.509 13 P HA -0.195 nan 4.420 nan 0.000 0.218 13 P C 2.014 178.861 177.300 -0.756 0.000 1.154 13 P CA 1.761 63.835 63.100 -1.710 0.000 0.872 13 P CB -0.081 30.932 31.700 -1.146 0.000 0.790 14 I N -4.671 115.637 120.570 -0.437 0.000 2.614 14 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 14 I C 1.660 177.618 176.117 -0.265 0.000 1.189 14 I CA 1.705 62.809 61.300 -0.326 0.000 1.462 14 I CB -0.872 36.911 38.000 -0.362 0.000 1.092 14 I HN 0.075 nan 8.210 nan 0.000 0.442 15 H N -0.318 118.759 119.070 0.011 0.000 2.563 15 H HA 0.023 4.579 4.556 -0.000 0.000 0.264 15 H C 1.481 177.019 175.328 0.350 0.000 0.957 15 H CA 0.447 56.584 56.048 0.149 0.000 1.173 15 H CB -0.088 29.839 29.762 0.275 0.000 1.420 15 H HN 0.481 nan 8.280 nan 0.000 0.551 16 W N 2.673 124.178 121.300 0.342 0.000 2.342 16 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 16 W C 2.359 179.058 176.519 0.301 0.000 1.213 16 W CA 1.069 58.687 57.345 0.454 0.000 1.251 16 W CB -0.369 29.216 29.460 0.209 0.000 1.136 16 W HN 0.326 nan 8.180 nan 0.000 0.526 17 K N 0.461 121.053 120.400 0.320 0.000 2.281 17 K HA -0.181 4.138 4.320 -0.000 0.000 0.203 17 K C 1.432 178.047 176.600 0.025 0.000 1.046 17 K CA 1.818 58.200 56.287 0.159 0.000 0.938 17 K CB -0.673 31.870 32.500 0.072 0.000 0.737 17 K HN 0.146 nan 8.250 nan 0.000 0.458 18 E N 0.139 120.262 120.200 -0.128 0.000 2.150 18 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 18 E C 1.310 177.621 176.600 -0.482 0.000 0.985 18 E CA 1.269 57.435 56.400 -0.390 0.000 0.814 18 E CB -0.105 29.207 29.700 -0.647 0.000 0.752 18 E HN 0.486 nan 8.360 nan 0.000 0.466 19 F N -1.367 118.561 119.950 -0.037 0.000 2.559 19 F HA 0.210 4.737 4.527 -0.000 0.000 0.286 19 F C 0.480 175.803 175.800 -0.794 0.000 1.108 19 F CA -0.147 57.607 58.000 -0.411 0.000 1.436 19 F CB 0.446 39.163 39.000 -0.472 0.000 1.130 19 F HN -0.185 nan 8.300 nan 0.000 0.584 20 F N 0.618 120.672 119.950 0.174 0.000 2.646 20 F HA 0.415 4.941 4.527 -0.001 0.000 0.364 20 F C -2.097 173.732 175.800 0.049 0.000 1.137 20 F CA -2.483 55.555 58.000 0.063 0.000 1.085 20 F CB 0.930 39.919 39.000 -0.019 0.000 1.331 20 F HN -0.269 nan 8.300 nan 0.000 0.472 21 P HA -0.221 nan 4.420 nan 0.000 0.218 21 P C 1.902 179.259 177.300 0.095 0.000 1.146 21 P CA 1.092 64.240 63.100 0.080 0.000 0.813 21 P CB 0.307 32.031 31.700 0.040 0.000 0.778 22 I N -0.463 120.178 120.570 0.119 0.000 2.850 22 I HA -0.131 4.039 4.170 -0.000 0.000 0.266 22 I C 1.851 178.022 176.117 0.090 0.000 1.257 22 I CA 0.446 61.798 61.300 0.088 0.000 1.465 22 I CB -1.019 37.026 38.000 0.074 0.000 1.091 22 I HN -0.155 nan 8.210 nan 0.000 0.467 23 A N -0.498 122.401 122.820 0.132 0.000 2.084 23 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 23 A C 1.631 179.268 177.584 0.089 0.000 1.161 23 A CA 1.944 54.066 52.037 0.142 0.000 0.653 23 A CB -0.552 18.585 19.000 0.228 0.000 0.802 23 A HN 0.498 nan 8.150 nan 0.000 0.457 24 D N -0.406 120.035 120.400 0.067 0.000 2.463 24 D HA 0.232 4.871 4.640 -0.000 0.000 0.224 24 D C 0.986 177.307 176.300 0.035 0.000 1.174 24 D CA 0.441 54.465 54.000 0.039 0.000 0.829 24 D CB 0.036 40.852 40.800 0.028 0.000 0.993 24 D HN 0.371 nan 8.370 nan 0.000 0.497 25 G N 0.349 109.175 108.800 0.044 0.000 2.712 25 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.258 25 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.258 25 G C 0.706 175.628 174.900 0.037 0.000 1.241 25 G CA -0.234 44.890 45.100 0.040 0.000 0.923 25 G HN -0.025 nan 8.290 nan 0.000 0.548 26 D N -0.677 119.747 120.400 0.039 0.000 2.348 26 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 26 D C 0.881 177.216 176.300 0.058 0.000 0.998 26 D CA 0.770 54.794 54.000 0.040 0.000 0.873 26 D CB 0.533 41.354 40.800 0.035 0.000 0.925 26 D HN 0.419 nan 8.370 nan 0.000 0.524 27 Q N 0.965 120.809 119.800 0.073 0.000 2.719 27 Q HA 0.170 4.510 4.340 -0.000 0.000 0.376 27 Q C -0.345 175.735 176.000 0.134 0.000 0.856 27 Q CA -0.286 55.586 55.803 0.114 0.000 1.038 27 Q CB 1.265 30.071 28.738 0.113 0.000 1.418 27 Q HN 0.032 nan 8.270 nan 0.000 0.395 28 Q N 0.501 120.364 119.800 0.105 0.000 2.227 28 Q HA 0.493 4.833 4.340 -0.000 0.000 0.245 28 Q C -0.290 175.772 176.000 0.104 0.000 0.926 28 Q CA 0.009 55.870 55.803 0.097 0.000 0.895 28 Q CB 2.001 30.773 28.738 0.056 0.000 1.230 28 Q HN 0.179 nan 8.270 nan 0.000 0.450 29 S N 1.760 117.508 115.700 0.079 0.000 2.599 29 S HA 0.660 5.130 4.470 -0.000 0.000 0.294 29 S C -2.361 172.158 174.600 -0.136 0.000 1.094 29 S CA -1.099 57.070 58.200 -0.051 0.000 0.931 29 S CB 2.175 65.318 63.200 -0.094 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.573 nan 4.420 nan 0.000 0.302 30 P C -0.820 176.241 177.300 -0.399 0.000 1.307 30 P CA -0.560 62.135 63.100 -0.675 0.000 0.754 30 P CB 0.469 31.594 31.700 -0.958 0.000 1.298 31 I N -5.012 115.312 120.570 -0.411 0.000 3.279 31 I HA 0.569 4.739 4.170 -0.000 0.000 0.315 31 I C -0.786 175.235 176.117 -0.160 0.000 1.187 31 I CA -1.439 59.703 61.300 -0.263 0.000 0.953 31 I CB 2.347 40.110 38.000 -0.394 0.000 1.279 31 I HN 0.226 nan 8.210 nan 0.000 0.465 32 E N 2.482 122.591 120.200 -0.152 0.000 2.174 32 E HA 0.480 4.830 4.350 -0.000 0.000 0.282 32 E C -1.302 175.195 176.600 -0.172 0.000 0.992 32 E CA -0.695 55.634 56.400 -0.118 0.000 0.803 32 E CB 1.384 31.019 29.700 -0.109 0.000 1.090 32 E HN 0.586 nan 8.360 nan 0.000 0.396 33 I N 5.388 125.843 120.570 -0.192 0.000 2.291 33 I HA 0.145 4.314 4.170 -0.000 0.000 0.292 33 I C -0.066 175.859 176.117 -0.320 0.000 1.064 33 I CA -0.382 60.714 61.300 -0.341 0.000 1.269 33 I CB 0.747 38.399 38.000 -0.579 0.000 1.418 33 I HN 0.348 nan 8.210 nan 0.000 0.485 34 K N 4.986 125.239 120.400 -0.245 0.000 2.266 34 K HA 0.164 4.484 4.320 -0.000 0.000 0.274 34 K C 1.306 177.815 176.600 -0.152 0.000 1.090 34 K CA -0.202 55.986 56.287 -0.165 0.000 0.925 34 K CB 0.918 33.350 32.500 -0.113 0.000 1.225 34 K HN 0.668 nan 8.250 nan 0.000 0.458 35 T N -0.203 114.276 114.554 -0.126 0.000 2.897 35 T HA -0.239 4.111 4.350 -0.000 0.000 0.271 35 T C 1.592 176.308 174.700 0.027 0.000 1.084 35 T CA 1.221 63.314 62.100 -0.012 0.000 1.123 35 T CB -0.144 68.797 68.868 0.123 0.000 0.865 35 T HN 0.615 nan 8.240 nan 0.000 0.496 36 K N 1.327 121.726 120.400 -0.001 0.000 2.155 36 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 36 K C 1.806 178.406 176.600 0.001 0.000 1.052 36 K CA 1.280 57.572 56.287 0.009 0.000 0.948 36 K CB -0.116 32.382 32.500 -0.002 0.000 0.728 36 K HN 0.407 nan 8.250 nan 0.000 0.448 37 E N 1.295 121.482 120.200 -0.022 0.000 2.479 37 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 37 E C -0.573 176.016 176.600 -0.018 0.000 1.049 37 E CA -0.295 56.091 56.400 -0.024 0.000 0.870 37 E CB 0.849 30.524 29.700 -0.043 0.000 0.944 37 E HN 0.023 nan 8.360 nan 0.000 0.492 38 V N 3.534 123.443 119.914 -0.008 0.000 2.530 38 V HA 0.058 4.178 4.120 -0.000 0.000 0.282 38 V C 0.179 176.293 176.094 0.033 0.000 1.048 38 V CA -0.314 61.998 62.300 0.019 0.000 0.997 38 V CB 0.868 32.728 31.823 0.062 0.000 0.987 38 V HN 0.089 nan 8.190 nan 0.000 0.477 39 K N 5.421 125.837 120.400 0.027 0.000 2.235 39 K HA 0.345 4.665 4.320 -0.000 0.000 0.266 39 K C -0.687 175.907 176.600 -0.009 0.000 0.980 39 K CA -0.733 55.566 56.287 0.020 0.000 0.849 39 K CB 1.522 34.029 32.500 0.012 0.000 1.098 39 K HN 0.620 nan 8.250 nan 0.000 0.445 40 Y N 1.976 122.194 120.300 -0.137 0.000 2.497 40 Y HA 0.038 4.588 4.550 -0.001 0.000 0.334 40 Y C -0.464 175.339 175.900 -0.161 0.000 1.199 40 Y CA 0.423 58.381 58.100 -0.236 0.000 1.425 40 Y CB 0.859 39.120 38.460 -0.333 0.000 1.291 40 Y HN 0.657 nan 8.280 nan 0.000 0.562 41 D N 3.470 123.234 120.400 -1.059 0.000 2.473 41 D HA 0.118 4.758 4.640 -0.000 0.000 0.253 41 D C 0.303 176.009 176.300 -0.991 0.000 1.233 41 D CA -0.099 53.448 54.000 -0.755 0.000 0.908 41 D CB 1.319 41.908 40.800 -0.352 0.000 1.170 41 D HN 0.659 nan 8.370 nan 0.000 0.558 42 S N 1.412 116.644 115.700 -0.780 0.000 2.469 42 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 42 S C 1.679 176.172 174.600 -0.178 0.000 0.998 42 S CA 1.040 59.028 58.200 -0.352 0.000 0.957 42 S CB -0.282 62.929 63.200 0.018 0.000 0.764 42 S HN 0.376 nan 8.310 nan 0.000 0.514 43 S N 0.806 116.398 115.700 -0.180 0.000 2.561 43 S HA 0.247 4.716 4.470 -0.000 0.000 0.225 43 S C 0.543 175.096 174.600 -0.079 0.000 0.977 43 S CA -0.416 57.729 58.200 -0.092 0.000 0.926 43 S CB -0.690 62.468 63.200 -0.070 0.000 0.769 43 S HN 0.504 nan 8.310 nan 0.000 0.533 44 L N 2.263 123.410 121.223 -0.127 0.000 2.380 44 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 44 L C 0.761 177.633 176.870 0.003 0.000 1.138 44 L CA -0.392 54.419 54.840 -0.049 0.000 0.832 44 L CB 0.639 42.648 42.059 -0.083 0.000 1.124 44 L HN 0.182 nan 8.230 nan 0.000 0.454 45 R N 3.548 124.082 120.500 0.056 0.000 2.674 45 R HA 0.445 4.785 4.340 -0.000 0.000 0.266 45 R C -2.322 174.054 176.300 0.126 0.000 1.016 45 R CA -1.737 54.401 56.100 0.064 0.000 1.062 45 R CB 0.733 31.055 30.300 0.036 0.000 1.142 45 R HN 0.402 nan 8.270 nan 0.000 0.517 46 P HA 0.035 nan 4.420 nan 0.000 0.271 46 P C -0.509 176.884 177.300 0.156 0.000 1.218 46 P CA -0.017 63.185 63.100 0.170 0.000 0.780 46 P CB 0.668 32.440 31.700 0.120 0.000 0.901 47 L N 1.505 122.856 121.223 0.213 0.000 2.416 47 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 47 L C 1.156 178.090 176.870 0.107 0.000 1.161 47 L CA 0.264 55.136 54.840 0.052 0.000 0.845 47 L CB 0.434 42.449 42.059 -0.074 0.000 1.119 47 L HN 0.437 nan 8.230 nan 0.000 0.464 48 S N 4.987 120.670 115.700 -0.029 0.000 2.594 48 S HA 0.583 5.053 4.470 -0.000 0.000 0.322 48 S C -0.614 173.902 174.600 -0.139 0.000 1.085 48 S CA -0.642 57.556 58.200 -0.003 0.000 1.116 48 S CB 0.166 63.353 63.200 -0.020 0.000 0.979 48 S HN 0.423 nan 8.310 nan 0.000 0.465 49 I N 4.823 125.297 120.570 -0.159 0.000 2.355 49 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 49 I C -0.110 175.801 176.117 -0.343 0.000 0.999 49 I CA -0.588 60.437 61.300 -0.457 0.000 1.163 49 I CB 1.746 39.207 38.000 -0.899 0.000 1.316 49 I HN 0.480 nan 8.210 nan 0.000 0.454 50 K N 7.710 127.924 120.400 -0.309 0.000 2.521 50 K HA 0.427 4.747 4.320 -0.000 0.000 0.248 50 K C -1.740 174.883 176.600 0.039 0.000 0.978 50 K CA -0.427 55.791 56.287 -0.115 0.000 0.947 50 K CB 0.804 33.288 32.500 -0.027 0.000 1.165 50 K HN 0.539 nan 8.250 nan 0.000 0.445 51 Y N 2.139 122.430 120.300 -0.016 0.000 2.335 51 Y HA 0.157 4.707 4.550 -0.001 0.000 0.338 51 Y C -0.070 175.834 175.900 0.007 0.000 0.977 51 Y CA -1.386 56.696 58.100 -0.030 0.000 1.114 51 Y CB 1.675 40.095 38.460 -0.067 0.000 1.182 51 Y HN 0.555 nan 8.280 nan 0.000 0.463 52 D N 6.344 126.858 120.400 0.190 0.000 2.274 52 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 52 D C -1.663 174.732 176.300 0.160 0.000 1.104 52 D CA -2.618 51.466 54.000 0.141 0.000 0.840 52 D CB 1.777 42.647 40.800 0.117 0.000 1.100 52 D HN 0.228 nan 8.370 nan 0.000 0.477 53 P HA -0.141 nan 4.420 nan 0.000 0.223 53 P C 0.865 178.257 177.300 0.154 0.000 1.144 53 P CA 0.719 63.904 63.100 0.142 0.000 0.783 53 P CB 0.170 31.922 31.700 0.087 0.000 0.771 54 S N -1.965 113.812 115.700 0.127 0.000 2.603 54 S HA 0.077 4.547 4.470 -0.000 0.000 0.220 54 S C 1.898 176.582 174.600 0.139 0.000 0.967 54 S CA 0.241 58.504 58.200 0.106 0.000 0.920 54 S CB -0.843 62.403 63.200 0.077 0.000 0.773 54 S HN 0.007 nan 8.310 nan 0.000 0.529 55 S N 2.096 117.926 115.700 0.215 0.000 2.383 55 S HA 0.297 4.767 4.470 -0.000 0.000 0.227 55 S C 1.255 176.045 174.600 0.316 0.000 1.026 55 S CA 0.590 58.966 58.200 0.294 0.000 0.981 55 S CB -0.593 62.827 63.200 0.367 0.000 0.818 55 S HN 0.856 nan 8.310 nan 0.000 0.472 56 A N 1.580 124.555 122.820 0.257 0.000 2.531 56 A HA 0.240 4.560 4.320 -0.000 0.000 0.236 56 A C 1.067 178.608 177.584 -0.072 0.000 1.062 56 A CA 0.227 52.142 52.037 -0.203 0.000 0.760 56 A CB 0.285 19.246 19.000 -0.066 0.000 0.995 56 A HN 0.181 nan 8.150 nan 0.000 0.501 57 K N 1.031 121.358 120.400 -0.120 0.000 2.485 57 K HA 0.406 4.726 4.320 -0.000 0.000 0.200 57 K C 0.216 176.814 176.600 -0.002 0.000 1.352 57 K CA 0.553 56.822 56.287 -0.029 0.000 0.953 57 K CB 0.401 32.896 32.500 -0.008 0.000 1.387 57 K HN 0.746 nan 8.250 nan 0.000 0.512 58 I N 0.014 120.567 120.570 -0.027 0.000 3.093 58 I HA 0.413 4.583 4.170 -0.000 0.000 0.308 58 I C -1.795 174.275 176.117 -0.078 0.000 1.303 58 I CA -1.153 60.149 61.300 0.003 0.000 0.975 58 I CB 2.607 40.599 38.000 -0.014 0.000 1.286 58 I HN -0.055 nan 8.210 nan 0.000 0.459 59 I N 4.271 124.784 120.570 -0.095 0.000 2.608 59 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 59 I C -0.949 175.113 176.117 -0.091 0.000 1.049 59 I CA -0.003 61.163 61.300 -0.223 0.000 1.063 59 I CB 1.872 39.538 38.000 -0.556 0.000 1.248 59 I HN 0.758 nan 8.210 nan 0.000 0.424 60 S N 4.672 120.351 115.700 -0.034 0.000 2.625 60 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 60 S C -1.330 173.300 174.600 0.050 0.000 1.161 60 S CA -0.915 57.284 58.200 -0.002 0.000 0.820 60 S CB 1.647 64.839 63.200 -0.012 0.000 1.137 60 S HN 0.617 nan 8.310 nan 0.000 0.470 61 N N 1.029 119.748 118.700 0.032 0.000 2.485 61 N HA 0.302 5.041 4.740 -0.000 0.000 0.243 61 N C 0.915 176.417 175.510 -0.013 0.000 0.987 61 N CA -0.086 52.991 53.050 0.045 0.000 0.940 61 N CB 1.443 39.949 38.487 0.032 0.000 1.122 61 N HN 0.727 nan 8.380 nan 0.000 0.509 62 S N 1.999 117.688 115.700 -0.019 0.000 2.522 62 S HA 0.143 4.613 4.470 -0.000 0.000 0.227 62 S C 1.354 175.808 174.600 -0.244 0.000 0.986 62 S CA 0.716 58.879 58.200 -0.062 0.000 0.929 62 S CB -0.088 63.126 63.200 0.023 0.000 0.769 62 S HN 0.804 nan 8.310 nan 0.000 0.529 63 G N 0.774 109.417 108.800 -0.261 0.000 2.232 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 63 G C 0.435 175.007 174.900 -0.546 0.000 0.996 63 G CA 0.282 45.113 45.100 -0.447 0.000 0.626 63 G HN 0.700 nan 8.290 nan 0.000 0.509 64 H N -0.383 118.669 119.070 -0.029 0.000 3.170 64 H HA 0.662 5.218 4.556 -0.000 0.000 0.264 64 H C 0.786 176.072 175.328 -0.070 0.000 1.113 64 H CA 0.695 56.763 56.048 0.033 0.000 1.194 64 H CB 1.262 31.114 29.762 0.149 0.000 1.553 64 H HN 0.559 nan 8.280 nan 0.000 0.538 65 S N -0.217 115.493 115.700 0.017 0.000 2.653 65 S HA 0.243 4.713 4.470 -0.000 0.000 0.264 65 S C -1.865 172.800 174.600 0.108 0.000 1.070 65 S CA -0.962 57.224 58.200 -0.022 0.000 0.885 65 S CB -0.349 62.670 63.200 -0.302 0.000 1.157 65 S HN 0.207 nan 8.310 nan 0.000 0.479 66 F N 1.745 121.805 119.950 0.183 0.000 2.425 66 F HA 0.809 5.336 4.527 -0.000 0.000 0.331 66 F C -0.251 175.581 175.800 0.054 0.000 1.085 66 F CA -0.656 57.405 58.000 0.101 0.000 1.028 66 F CB 0.633 39.708 39.000 0.126 0.000 1.177 66 F HN 0.551 nan 8.300 nan 0.000 0.487 67 N N 1.917 120.705 118.700 0.146 0.000 2.448 67 N HA 0.478 5.218 4.740 -0.000 0.000 0.279 67 N C -1.802 173.739 175.510 0.051 0.000 1.025 67 N CA -0.835 52.245 53.050 0.049 0.000 0.898 67 N CB 2.394 40.883 38.487 0.002 0.000 1.303 67 N HN 0.460 nan 8.380 nan 0.000 0.495 68 V N 2.617 122.558 119.914 0.044 0.000 2.348 68 V HA 0.176 4.296 4.120 -0.000 0.000 0.270 68 V C -0.316 175.695 176.094 -0.139 0.000 1.037 68 V CA -0.419 61.774 62.300 -0.178 0.000 0.872 68 V CB 0.741 32.397 31.823 -0.278 0.000 1.002 68 V HN 0.617 nan 8.190 nan 0.000 0.464 69 D N 4.517 124.812 120.400 -0.176 0.000 2.210 69 D HA 0.483 5.122 4.640 -0.000 0.000 0.249 69 D C -0.493 175.698 176.300 -0.182 0.000 1.078 69 D CA 0.096 54.055 54.000 -0.067 0.000 0.875 69 D CB 1.708 42.485 40.800 -0.037 0.000 1.175 69 D HN 0.240 nan 8.370 nan 0.000 0.440 70 F N 0.154 120.121 119.950 0.028 0.000 2.523 70 F HA 0.170 4.697 4.527 -0.000 0.000 0.329 70 F C 0.742 176.574 175.800 0.053 0.000 1.061 70 F CA -1.216 56.814 58.000 0.051 0.000 0.967 70 F CB 0.999 40.015 39.000 0.028 0.000 1.218 70 F HN 0.080 nan 8.300 nan 0.000 0.480 71 D N 1.138 121.688 120.400 0.250 0.000 2.338 71 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 71 D C -0.281 176.140 176.300 0.200 0.000 1.237 71 D CA -0.200 53.907 54.000 0.178 0.000 0.883 71 D CB 0.393 41.273 40.800 0.133 0.000 1.087 71 D HN 0.482 nan 8.370 nan 0.000 0.485 72 D N 1.541 122.075 120.400 0.222 0.000 2.755 72 D HA -0.005 4.635 4.640 -0.000 0.000 0.257 72 D C 1.035 177.505 176.300 0.283 0.000 1.291 72 D CA -0.240 53.926 54.000 0.278 0.000 0.836 72 D CB -0.140 40.956 40.800 0.493 0.000 1.059 72 D HN 0.346 nan 8.370 nan 0.000 0.486 73 T N -2.903 111.765 114.554 0.189 0.000 3.051 73 T HA 0.003 4.353 4.350 -0.000 0.000 0.255 73 T C 0.698 175.468 174.700 0.117 0.000 1.085 73 T CA 0.025 62.222 62.100 0.162 0.000 1.109 73 T CB -0.041 68.897 68.868 0.118 0.000 0.921 73 T HN 0.359 nan 8.240 nan 0.000 0.488 74 E N 0.854 121.113 120.200 0.098 0.000 2.232 74 E HA 0.432 4.782 4.350 -0.000 0.000 0.264 74 E C -0.810 175.813 176.600 0.039 0.000 0.973 74 E CA -0.978 55.461 56.400 0.064 0.000 0.849 74 E CB 0.849 30.588 29.700 0.065 0.000 1.198 74 E HN -0.023 nan 8.360 nan 0.000 0.407 75 N N 0.011 118.721 118.700 0.016 0.000 2.453 75 N HA 0.096 4.836 4.740 -0.000 0.000 0.270 75 N C 0.145 175.662 175.510 0.012 0.000 1.195 75 N CA -0.025 53.018 53.050 -0.011 0.000 0.902 75 N CB 0.256 38.723 38.487 -0.032 0.000 1.186 75 N HN 0.384 nan 8.380 nan 0.000 0.510 76 K N -1.131 119.292 120.400 0.038 0.000 2.116 76 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 76 K C -0.197 176.448 176.600 0.076 0.000 1.052 76 K CA 0.654 56.975 56.287 0.056 0.000 0.952 76 K CB 0.291 32.834 32.500 0.071 0.000 0.729 76 K HN 0.008 nan 8.250 nan 0.000 0.446 77 S N 1.480 117.227 115.700 0.078 0.000 2.594 77 S HA 0.332 4.801 4.470 -0.000 0.000 0.322 77 S C -0.585 174.094 174.600 0.130 0.000 1.085 77 S CA -0.861 57.420 58.200 0.134 0.000 1.116 77 S CB 1.421 64.639 63.200 0.029 0.000 0.979 77 S HN 0.130 nan 8.310 nan 0.000 0.465 78 V N 1.570 121.577 119.914 0.156 0.000 3.007 78 V HA 0.831 4.950 4.120 -0.000 0.000 0.311 78 V C -1.220 174.897 176.094 0.038 0.000 1.120 78 V CA -1.173 61.185 62.300 0.097 0.000 0.980 78 V CB 1.837 33.661 31.823 0.001 0.000 1.033 78 V HN 0.583 nan 8.190 nan 0.000 0.429 79 L N 3.187 124.380 121.223 -0.049 0.000 2.322 79 L HA 0.894 5.234 4.340 -0.000 0.000 0.281 79 L C -0.129 176.621 176.870 -0.200 0.000 1.014 79 L CA -0.030 54.647 54.840 -0.271 0.000 0.815 79 L CB 1.518 43.158 42.059 -0.699 0.000 1.247 79 L HN 0.954 nan 8.230 nan 0.000 0.421 80 R N 2.658 123.039 120.500 -0.199 0.000 2.831 80 R HA 0.849 5.188 4.340 -0.000 0.000 0.266 80 R C -0.176 176.036 176.300 -0.147 0.000 1.051 80 R CA -0.669 55.352 56.100 -0.131 0.000 0.943 80 R CB 1.418 31.679 30.300 -0.066 0.000 1.228 80 R HN 0.987 nan 8.270 nan 0.000 0.467 81 G N -0.112 108.629 108.800 -0.099 0.000 2.553 81 G HA2 0.103 4.063 3.960 -0.000 0.000 0.242 81 G HA3 0.103 4.063 3.960 -0.000 0.000 0.242 81 G C 0.525 175.362 174.900 -0.105 0.000 1.277 81 G CA -0.065 44.993 45.100 -0.069 0.000 0.910 81 G HN 1.372 nan 8.290 nan 0.000 0.576 82 G N -0.828 107.953 108.800 -0.031 0.000 2.591 82 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.298 82 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.298 82 G C -0.499 174.413 174.900 0.019 0.000 1.195 82 G CA 1.731 46.834 45.100 0.006 0.000 0.989 82 G HN 1.628 nan 8.290 nan 0.000 0.551 83 P HA 0.327 nan 4.420 nan 0.000 0.268 83 P C 0.511 177.758 177.300 -0.089 0.000 1.329 83 P CA 0.007 63.089 63.100 -0.029 0.000 0.899 83 P CB 0.057 31.758 31.700 0.001 0.000 1.378 84 L N -0.087 121.043 121.223 -0.155 0.000 2.375 84 L HA 0.397 4.736 4.340 -0.000 0.000 0.271 84 L C 0.423 177.270 176.870 -0.038 0.000 1.107 84 L CA -0.158 54.581 54.840 -0.169 0.000 0.806 84 L CB 0.739 42.568 42.059 -0.383 0.000 1.146 84 L HN -0.260 nan 8.230 nan 0.000 0.447 85 T N 1.860 116.446 114.554 0.053 0.000 2.772 85 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 85 T C 0.262 175.038 174.700 0.126 0.000 0.994 85 T CA 0.100 62.239 62.100 0.065 0.000 0.951 85 T CB 1.334 70.233 68.868 0.051 0.000 0.933 85 T HN 1.027 nan 8.240 nan 0.000 0.447 86 G N 2.487 111.329 108.800 0.071 0.000 2.610 86 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.304 86 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.304 86 G C -0.390 174.568 174.900 0.098 0.000 1.309 86 G CA -0.459 44.667 45.100 0.044 0.000 0.906 86 G HN 0.861 nan 8.290 nan 0.000 0.521 87 S N -0.713 114.990 115.700 0.005 0.000 2.462 87 S HA 0.753 5.223 4.470 -0.000 0.000 0.294 87 S C -0.774 173.798 174.600 -0.047 0.000 1.144 87 S CA -0.492 57.715 58.200 0.013 0.000 1.088 87 S CB 0.680 63.840 63.200 -0.067 0.000 1.009 87 S HN 0.645 nan 8.310 nan 0.000 0.484 88 Y N 3.002 123.190 120.300 -0.187 0.000 2.328 88 Y HA 0.418 4.968 4.550 -0.000 0.000 0.333 88 Y C 0.572 176.364 175.900 -0.180 0.000 0.958 88 Y CA -0.936 57.043 58.100 -0.201 0.000 1.167 88 Y CB 1.178 39.545 38.460 -0.154 0.000 1.151 88 Y HN 0.586 nan 8.280 nan 0.000 0.470 89 R N 2.947 123.262 120.500 -0.309 0.000 2.438 89 R HA 0.256 4.596 4.340 -0.000 0.000 0.287 89 R C -0.736 175.526 176.300 -0.064 0.000 1.077 89 R CA -0.760 55.175 56.100 -0.275 0.000 1.034 89 R CB 0.525 30.457 30.300 -0.614 0.000 0.993 89 R HN 0.672 nan 8.270 nan 0.000 0.459 90 L N 4.210 125.422 121.223 -0.019 0.000 2.455 90 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 90 L C 0.820 177.603 176.870 -0.145 0.000 1.174 90 L CA 0.755 55.429 54.840 -0.277 0.000 0.869 90 L CB 0.877 42.597 42.059 -0.564 0.000 1.130 90 L HN 0.705 nan 8.230 nan 0.000 0.474 91 R N 2.470 122.886 120.500 -0.141 0.000 2.215 91 R HA 0.231 4.571 4.340 -0.000 0.000 0.190 91 R C -0.361 176.008 176.300 0.116 0.000 0.968 91 R CA 0.867 57.006 56.100 0.066 0.000 1.122 91 R CB 0.378 30.734 30.300 0.093 0.000 1.151 91 R HN 0.921 nan 8.270 nan 0.000 0.582 92 Q N -0.531 119.295 119.800 0.043 0.000 2.575 92 Q HA 0.453 4.793 4.340 -0.000 0.000 0.290 92 Q C -1.865 174.245 176.000 0.184 0.000 0.963 92 Q CA -0.844 55.102 55.803 0.240 0.000 0.783 92 Q CB 2.246 31.050 28.738 0.112 0.000 1.467 92 Q HN -0.115 nan 8.270 nan 0.000 0.402 93 V N 2.873 122.975 119.914 0.313 0.000 2.638 93 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 93 V C -0.695 175.441 176.094 0.071 0.000 1.052 93 V CA -0.336 62.077 62.300 0.188 0.000 0.885 93 V CB 1.602 33.661 31.823 0.393 0.000 0.999 93 V HN 0.929 nan 8.190 nan 0.000 0.424 94 H N 3.473 122.460 119.070 -0.138 0.000 2.942 94 H HA 0.843 5.399 4.556 -0.001 0.000 0.316 94 H C -2.057 172.929 175.328 -0.570 0.000 1.323 94 H CA -1.062 54.628 56.048 -0.596 0.000 1.144 94 H CB 2.491 31.987 29.762 -0.444 0.000 1.866 94 H HN 0.535 nan 8.280 nan 0.000 0.545 95 L N 0.865 121.693 121.223 -0.658 0.000 2.409 95 L HA 0.440 4.780 4.340 -0.000 0.000 0.262 95 L C -1.324 175.298 176.870 -0.413 0.000 0.992 95 L CA -0.375 54.257 54.840 -0.348 0.000 0.817 95 L CB 2.203 44.201 42.059 -0.102 0.000 1.350 95 L HN 0.718 nan 8.230 nan 0.000 0.411 96 H N 2.150 121.166 119.070 -0.090 0.000 2.572 96 H HA 0.592 5.148 4.556 -0.000 0.000 0.359 96 H C -1.530 173.825 175.328 0.044 0.000 1.134 96 H CA -0.109 55.817 56.048 -0.204 0.000 1.187 96 H CB 1.714 31.394 29.762 -0.138 0.000 1.597 96 H HN 0.764 nan 8.280 nan 0.000 0.524 97 W N 0.860 122.216 121.300 0.092 0.000 2.961 97 W HA 0.663 5.322 4.660 -0.000 0.000 0.368 97 W C -0.941 175.643 176.519 0.109 0.000 1.213 97 W CA -1.292 56.076 57.345 0.039 0.000 1.173 97 W CB 0.443 29.914 29.460 0.018 0.000 1.487 97 W HN 0.726 nan 8.180 nan 0.000 0.585 98 G N -0.345 108.640 108.800 0.309 0.000 2.788 98 G HA2 0.428 4.388 3.960 -0.000 0.000 0.293 98 G HA3 0.428 4.388 3.960 -0.000 0.000 0.293 98 G C 0.326 175.389 174.900 0.272 0.000 1.305 98 G CA -0.401 44.857 45.100 0.264 0.000 1.005 98 G HN 1.030 nan 8.290 nan 0.000 0.496 99 S N -1.484 114.336 115.700 0.200 0.000 2.474 99 S HA 0.372 4.842 4.470 -0.000 0.000 0.235 99 S C 0.939 175.559 174.600 0.032 0.000 0.997 99 S CA 1.003 59.296 58.200 0.156 0.000 0.949 99 S CB -0.141 63.165 63.200 0.177 0.000 0.766 99 S HN 1.528 nan 8.310 nan 0.000 0.517 100 A N 0.393 123.114 122.820 -0.166 0.000 2.556 100 A HA 0.618 4.938 4.320 -0.000 0.000 0.294 100 A C -0.139 177.291 177.584 -0.256 0.000 1.091 100 A CA -0.539 51.383 52.037 -0.192 0.000 0.704 100 A CB 0.660 19.574 19.000 -0.143 0.000 1.300 100 A HN 0.001 nan 8.150 nan 0.000 0.406 101 D N 0.725 121.062 120.400 -0.105 0.000 2.221 101 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 101 D C 1.159 177.427 176.300 -0.053 0.000 0.982 101 D CA 1.891 55.861 54.000 -0.051 0.000 0.857 101 D CB 0.062 40.861 40.800 -0.002 0.000 0.934 101 D HN 0.732 nan 8.370 nan 0.000 0.475 102 D N 0.007 120.373 120.400 -0.057 0.000 2.349 102 D HA -0.128 4.511 4.640 -0.000 0.000 0.224 102 D C 0.206 176.586 176.300 0.133 0.000 1.029 102 D CA 0.461 54.499 54.000 0.063 0.000 0.879 102 D CB -0.219 40.680 40.800 0.164 0.000 0.906 102 D HN 0.408 nan 8.370 nan 0.000 0.528 103 H N -2.719 116.344 119.070 -0.010 0.000 3.093 103 H HA 0.487 5.043 4.556 -0.000 0.000 0.311 103 H C -0.064 175.156 175.328 -0.180 0.000 1.294 103 H CA -0.516 55.495 56.048 -0.062 0.000 1.628 103 H CB 0.503 30.260 29.762 -0.009 0.000 1.874 103 H HN 0.017 nan 8.280 nan 0.000 0.574 104 G N 1.862 110.523 108.800 -0.233 0.000 2.799 104 G HA2 0.017 3.977 3.960 -0.000 0.000 0.201 104 G HA3 0.017 3.977 3.960 -0.000 0.000 0.201 104 G C 0.335 175.064 174.900 -0.286 0.000 1.142 104 G CA 0.400 45.280 45.100 -0.367 0.000 0.910 104 G HN 0.638 nan 8.290 nan 0.000 0.710 105 S N 0.239 115.911 115.700 -0.046 0.000 2.593 105 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 105 S C 0.749 175.417 174.600 0.113 0.000 1.334 105 S CA -0.062 58.239 58.200 0.169 0.000 1.015 105 S CB 1.962 65.414 63.200 0.421 0.000 0.912 105 S HN 0.251 nan 8.310 nan 0.000 0.541 106 E N 0.910 121.221 120.200 0.186 0.000 2.030 106 E HA -0.014 4.335 4.350 -0.000 0.000 0.189 106 E C -0.061 176.557 176.600 0.030 0.000 0.974 106 E CA 0.767 57.206 56.400 0.064 0.000 0.807 106 E CB -0.247 29.404 29.700 -0.083 0.000 0.771 106 E HN 0.771 nan 8.360 nan 0.000 0.451 107 H N 0.172 119.364 119.070 0.203 0.000 2.629 107 H HA 0.238 4.794 4.556 -0.001 0.000 0.357 107 H C 0.254 175.745 175.328 0.271 0.000 1.121 107 H CA 0.044 56.218 56.048 0.211 0.000 1.406 107 H CB 0.664 30.608 29.762 0.303 0.000 1.456 107 H HN 0.137 nan 8.280 nan 0.000 0.579 108 I N -0.965 119.725 120.570 0.200 0.000 2.785 108 I HA 0.650 4.819 4.170 -0.000 0.000 0.302 108 I C -1.240 174.861 176.117 -0.027 0.000 1.069 108 I CA -1.240 60.083 61.300 0.039 0.000 1.045 108 I CB 2.200 40.184 38.000 -0.027 0.000 1.236 108 I HN 0.205 nan 8.210 nan 0.000 0.429 109 V N 3.205 123.040 119.914 -0.131 0.000 2.409 109 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 109 V C -0.649 175.360 176.094 -0.141 0.000 1.020 109 V CA -0.309 61.901 62.300 -0.150 0.000 0.848 109 V CB 0.991 32.754 31.823 -0.100 0.000 0.990 109 V HN 0.919 nan 8.190 nan 0.000 0.430 110 D N 4.358 124.680 120.400 -0.129 0.000 2.697 110 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 110 D C 1.372 177.616 176.300 -0.094 0.000 1.167 110 D CA 1.777 55.720 54.000 -0.095 0.000 0.656 110 D CB -1.034 39.729 40.800 -0.062 0.000 1.025 110 D HN 1.439 nan 8.370 nan 0.000 0.419 111 G N -2.154 106.587 108.800 -0.097 0.000 2.168 111 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 111 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 111 G C 0.372 175.208 174.900 -0.107 0.000 0.977 111 G CA 0.399 45.446 45.100 -0.089 0.000 0.659 111 G HN 0.657 nan 8.290 nan 0.000 0.533 112 V N 0.904 120.727 119.914 -0.152 0.000 2.459 112 V HA 0.675 4.794 4.120 -0.000 0.000 0.295 112 V C 0.369 176.300 176.094 -0.271 0.000 1.029 112 V CA -0.370 61.800 62.300 -0.216 0.000 0.874 112 V CB 1.891 33.540 31.823 -0.291 0.000 0.985 112 V HN 0.286 nan 8.190 nan 0.000 0.438 113 S N 3.565 119.138 115.700 -0.211 0.000 2.489 113 S HA 0.659 5.129 4.470 -0.000 0.000 0.291 113 S C -0.664 173.805 174.600 -0.218 0.000 1.151 113 S CA -0.346 57.762 58.200 -0.153 0.000 1.082 113 S CB 0.773 63.954 63.200 -0.032 0.000 1.019 113 S HN 0.529 nan 8.310 nan 0.000 0.492 114 Y N 0.812 121.045 120.300 -0.112 0.000 2.286 114 Y HA 0.397 4.947 4.550 -0.000 0.000 0.347 114 Y C 1.615 177.514 175.900 -0.001 0.000 1.351 114 Y CA -0.157 57.906 58.100 -0.061 0.000 1.640 114 Y CB 0.346 38.773 38.460 -0.054 0.000 1.560 114 Y HN 0.737 nan 8.280 nan 0.000 0.574 115 A N 0.188 123.149 122.820 0.236 0.000 2.016 115 A HA 0.460 4.780 4.320 -0.000 0.000 0.217 115 A C 0.676 178.351 177.584 0.153 0.000 1.162 115 A CA 1.327 53.444 52.037 0.133 0.000 0.662 115 A CB -0.490 18.583 19.000 0.121 0.000 0.812 115 A HN 0.686 nan 8.150 nan 0.000 0.450 116 A N -1.506 121.441 122.820 0.212 0.000 2.564 116 A HA 0.679 4.998 4.320 -0.000 0.000 0.291 116 A C -1.136 176.595 177.584 0.245 0.000 1.102 116 A CA -0.276 51.890 52.037 0.215 0.000 0.660 116 A CB 0.764 19.872 19.000 0.179 0.000 1.283 116 A HN 0.185 nan 8.150 nan 0.000 0.430 117 E N 0.025 120.337 120.200 0.187 0.000 2.287 117 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 117 E C -2.112 174.473 176.600 -0.025 0.000 0.896 117 E CA -0.552 55.928 56.400 0.134 0.000 0.788 117 E CB 1.632 31.447 29.700 0.191 0.000 1.244 117 E HN 0.667 nan 8.360 nan 0.000 0.408 118 L N 4.646 125.869 121.223 -0.000 0.000 2.292 118 L HA 0.403 4.742 4.340 -0.000 0.000 0.284 118 L C -1.162 175.740 176.870 0.053 0.000 1.065 118 L CA 0.020 54.846 54.840 -0.023 0.000 0.806 118 L CB 0.796 42.891 42.059 0.060 0.000 1.175 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 H N 3.605 122.584 119.070 -0.151 0.000 2.489 119 H HA 0.551 5.107 4.556 -0.001 0.000 0.343 119 H C -1.086 174.091 175.328 -0.251 0.000 1.086 119 H CA -1.192 54.744 56.048 -0.188 0.000 1.198 119 H CB 1.843 31.434 29.762 -0.284 0.000 1.490 119 H HN 0.357 nan 8.280 nan 0.000 0.504 120 V N 4.984 124.894 119.914 -0.006 0.000 2.313 120 V HA 0.127 4.247 4.120 -0.000 0.000 0.278 120 V C -0.092 175.902 176.094 -0.166 0.000 1.017 120 V CA -0.752 61.483 62.300 -0.108 0.000 0.823 120 V CB 1.199 33.004 31.823 -0.031 0.000 1.010 120 V HN 0.466 nan 8.190 nan 0.000 0.443 121 V N 5.496 125.286 119.914 -0.206 0.000 2.432 121 V HA 0.455 4.575 4.120 -0.000 0.000 0.275 121 V C -0.215 175.764 176.094 -0.191 0.000 1.043 121 V CA -0.327 61.920 62.300 -0.088 0.000 0.925 121 V CB 0.678 32.548 31.823 0.078 0.000 0.985 121 V HN 0.939 nan 8.190 nan 0.000 0.466 122 H N 3.377 122.522 119.070 0.125 0.000 2.797 122 H HA 0.732 5.287 4.556 -0.001 0.000 0.372 122 H C -0.724 174.868 175.328 0.441 0.000 1.168 122 H CA -0.696 55.482 56.048 0.216 0.000 1.163 122 H CB 1.782 31.610 29.762 0.109 0.000 1.778 122 H HN 0.774 nan 8.280 nan 0.000 0.551 123 W N 0.408 121.927 121.300 0.365 0.000 3.032 123 W HA 0.375 5.035 4.660 -0.001 0.000 0.335 123 W C -0.904 175.556 176.519 -0.097 0.000 1.154 123 W CA -0.943 56.528 57.345 0.211 0.000 1.204 123 W CB 1.035 30.649 29.460 0.256 0.000 1.416 123 W HN 0.467 nan 8.180 nan 0.000 0.521 124 N N 2.236 120.755 118.700 -0.303 0.000 2.410 124 N HA -0.034 4.706 4.740 -0.000 0.000 0.281 124 N C 1.155 176.461 175.510 -0.339 0.000 1.241 124 N CA 0.662 53.236 53.050 -0.793 0.000 0.998 124 N CB 0.620 38.753 38.487 -0.589 0.000 1.376 124 N HN 0.468 nan 8.380 nan 0.000 0.490 125 S N 1.411 116.712 115.700 -0.666 0.000 2.527 125 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 125 S C 0.978 175.405 174.600 -0.288 0.000 0.985 125 S CA 0.225 58.059 58.200 -0.611 0.000 0.921 125 S CB 0.310 62.952 63.200 -0.930 0.000 0.772 125 S HN 0.322 nan 8.310 nan 0.000 0.529 126 D N 1.941 122.155 120.400 -0.311 0.000 2.162 126 D HA 0.097 4.737 4.640 -0.000 0.000 0.203 126 D C 1.918 178.069 176.300 -0.248 0.000 0.967 126 D CA 1.043 54.904 54.000 -0.231 0.000 0.840 126 D CB 0.024 40.697 40.800 -0.212 0.000 0.972 126 D HN 0.482 nan 8.370 nan 0.000 0.482 127 K N -1.261 118.907 120.400 -0.387 0.000 2.313 127 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 127 K C -0.009 176.152 176.600 -0.731 0.000 1.061 127 K CA 0.194 56.105 56.287 -0.627 0.000 0.980 127 K CB 0.705 32.622 32.500 -0.972 0.000 0.888 127 K HN 0.145 nan 8.250 nan 0.000 0.502 128 Y N 0.224 120.553 120.300 0.048 0.000 2.487 128 Y HA 0.186 4.736 4.550 -0.001 0.000 0.337 128 Y C -1.811 174.224 175.900 0.224 0.000 1.076 128 Y CA -2.663 55.507 58.100 0.117 0.000 1.115 128 Y CB 1.018 39.549 38.460 0.120 0.000 1.235 128 Y HN -0.129 nan 8.280 nan 0.000 0.468 129 P HA -0.061 nan 4.420 nan 0.000 0.217 129 P C -0.353 177.091 177.300 0.240 0.000 1.151 129 P CA 1.111 64.350 63.100 0.233 0.000 0.828 129 P CB 0.372 32.151 31.700 0.131 0.000 0.788 130 S N -3.158 112.584 115.700 0.069 0.000 2.638 130 S HA 0.364 4.833 4.470 -0.000 0.000 0.274 130 S C 0.346 174.447 174.600 -0.831 0.000 1.157 130 S CA -0.765 57.173 58.200 -0.437 0.000 0.826 130 S CB 0.321 63.384 63.200 -0.229 0.000 1.139 130 S HN -0.029 nan 8.310 nan 0.000 0.474 131 F N 1.469 120.475 119.950 -1.573 0.000 2.186 131 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 131 F C 1.858 177.369 175.800 -0.481 0.000 1.090 131 F CA 1.769 59.043 58.000 -1.210 0.000 1.307 131 F CB -0.467 37.792 39.000 -1.235 0.000 1.019 131 F HN 0.381 nan 8.300 nan 0.000 0.489 132 V N 0.806 120.570 119.914 -0.251 0.000 2.332 132 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 132 V C 2.177 178.195 176.094 -0.127 0.000 1.055 132 V CA 2.480 64.694 62.300 -0.143 0.000 1.038 132 V CB -0.753 31.056 31.823 -0.023 0.000 0.651 132 V HN 0.404 nan 8.190 nan 0.000 0.450 133 E N 0.081 120.190 120.200 -0.151 0.000 2.170 133 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 133 E C 2.313 178.730 176.600 -0.305 0.000 0.981 133 E CA 0.956 57.285 56.400 -0.119 0.000 0.830 133 E CB -0.311 29.351 29.700 -0.064 0.000 0.775 133 E HN 0.581 nan 8.360 nan 0.000 0.470 134 A N 1.742 124.347 122.820 -0.358 0.000 1.902 134 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 134 A C 2.406 179.692 177.584 -0.496 0.000 1.181 134 A CA 1.520 53.282 52.037 -0.457 0.000 0.623 134 A CB -0.649 18.351 19.000 -0.000 0.000 0.818 134 A HN 0.274 nan 8.150 nan 0.000 0.443 135 A N -1.504 120.925 122.820 -0.651 0.000 2.186 135 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 135 A C 1.584 178.757 177.584 -0.686 0.000 1.159 135 A CA 1.347 52.941 52.037 -0.738 0.000 0.680 135 A CB -0.745 17.671 19.000 -0.972 0.000 0.787 135 A HN 0.691 nan 8.150 nan 0.000 0.467 136 H N -0.581 118.281 119.070 -0.346 0.000 2.542 136 H HA 0.226 4.781 4.556 -0.001 0.000 0.283 136 H C -0.487 174.691 175.328 -0.250 0.000 1.059 136 H CA 0.001 55.899 56.048 -0.251 0.000 1.162 136 H CB 0.488 30.123 29.762 -0.212 0.000 1.539 136 H HN 0.450 nan 8.280 nan 0.000 0.543 137 E N 0.638 120.680 120.200 -0.264 0.000 2.238 137 E HA 0.201 4.551 4.350 -0.000 0.000 0.267 137 E C -1.864 174.668 176.600 -0.114 0.000 0.887 137 E CA -2.116 54.150 56.400 -0.223 0.000 0.769 137 E CB 2.446 31.854 29.700 -0.487 0.000 1.187 137 E HN -0.024 nan 8.360 nan 0.000 0.416 138 P HA -0.163 nan 4.420 nan 0.000 0.216 138 P C 0.465 177.784 177.300 0.032 0.000 1.150 138 P CA 1.418 64.520 63.100 0.002 0.000 0.843 138 P CB 0.242 31.959 31.700 0.027 0.000 0.787 139 D N -1.938 118.517 120.400 0.091 0.000 2.463 139 D HA 0.122 4.761 4.640 -0.000 0.000 0.224 139 D C 1.641 178.097 176.300 0.260 0.000 1.174 139 D CA -0.122 53.983 54.000 0.174 0.000 0.829 139 D CB -1.027 39.889 40.800 0.194 0.000 0.993 139 D HN 0.085 nan 8.370 nan 0.000 0.497 140 G N 0.228 109.100 108.800 0.120 0.000 2.430 140 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 140 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 140 G C 0.668 175.668 174.900 0.168 0.000 1.146 140 G CA 0.201 45.346 45.100 0.076 0.000 0.793 140 G HN 0.272 nan 8.290 nan 0.000 0.537 141 L N -0.268 121.040 121.223 0.143 0.000 2.323 141 L HA 0.777 5.117 4.340 -0.000 0.000 0.265 141 L C -0.596 176.323 176.870 0.081 0.000 1.012 141 L CA -1.167 53.777 54.840 0.173 0.000 0.820 141 L CB 2.466 44.507 42.059 -0.031 0.000 1.334 141 L HN 0.031 nan 8.230 nan 0.000 0.427 142 A N 1.679 124.519 122.820 0.034 0.000 2.402 142 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 142 A C -1.240 176.204 177.584 -0.234 0.000 1.051 142 A CA -0.432 51.435 52.037 -0.283 0.000 0.716 142 A CB 1.639 20.290 19.000 -0.583 0.000 1.223 142 A HN 0.337 nan 8.150 nan 0.000 0.425 143 V N 3.147 122.736 119.914 -0.542 0.000 2.448 143 V HA 0.449 4.568 4.120 -0.000 0.000 0.295 143 V C -0.514 175.355 176.094 -0.375 0.000 1.025 143 V CA -0.518 61.457 62.300 -0.543 0.000 0.859 143 V CB 1.443 32.547 31.823 -1.198 0.000 0.988 143 V HN 0.831 nan 8.190 nan 0.000 0.431 144 L N 4.652 125.800 121.223 -0.125 0.000 2.276 144 L HA 0.824 5.164 4.340 -0.000 0.000 0.286 144 L C 0.571 177.465 176.870 0.039 0.000 1.061 144 L CA 0.499 55.293 54.840 -0.077 0.000 0.807 144 L CB 1.056 43.081 42.059 -0.057 0.000 1.177 144 L HN 0.742 nan 8.230 nan 0.000 0.429 145 G N 4.540 113.381 108.800 0.068 0.000 2.372 145 G HA2 0.601 4.560 3.960 -0.000 0.000 0.323 145 G HA3 0.601 4.560 3.960 -0.000 0.000 0.323 145 G C -1.576 173.266 174.900 -0.097 0.000 1.152 145 G CA -0.417 44.760 45.100 0.127 0.000 0.906 145 G HN 0.473 nan 8.290 nan 0.000 0.460 146 V N 2.735 122.603 119.914 -0.077 0.000 2.483 146 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 146 V C -0.773 175.251 176.094 -0.117 0.000 1.027 146 V CA -0.849 61.380 62.300 -0.118 0.000 0.855 146 V CB 1.110 32.930 31.823 -0.005 0.000 0.995 146 V HN 0.586 nan 8.190 nan 0.000 0.424 147 F N 4.763 124.683 119.950 -0.050 0.000 2.418 147 F HA 0.543 5.070 4.527 -0.001 0.000 0.341 147 F C 0.060 175.747 175.800 -0.189 0.000 1.120 147 F CA -0.541 57.340 58.000 -0.198 0.000 1.232 147 F CB 0.774 39.358 39.000 -0.694 0.000 1.175 147 F HN 0.197 nan 8.300 nan 0.000 0.569 148 L N 2.786 124.089 121.223 0.133 0.000 2.333 148 L HA 0.429 4.769 4.340 -0.000 0.000 0.280 148 L C -0.367 176.600 176.870 0.161 0.000 1.004 148 L CA -0.538 54.369 54.840 0.111 0.000 0.820 148 L CB 1.748 43.880 42.059 0.122 0.000 1.247 148 L HN 0.651 nan 8.230 nan 0.000 0.416 149 Q N 3.206 123.101 119.800 0.159 0.000 2.377 149 Q HA 0.588 4.928 4.340 -0.000 0.000 0.271 149 Q C -0.851 175.241 176.000 0.154 0.000 1.077 149 Q CA -0.980 54.969 55.803 0.244 0.000 0.820 149 Q CB 2.172 31.115 28.738 0.342 0.000 1.347 149 Q HN 0.318 nan 8.270 nan 0.000 0.444 150 I N 2.152 122.801 120.570 0.132 0.000 2.683 150 I HA 0.327 4.496 4.170 -0.000 0.000 0.286 150 I C 0.841 177.007 176.117 0.083 0.000 1.175 150 I CA 1.107 62.462 61.300 0.092 0.000 1.429 150 I CB -0.095 37.947 38.000 0.069 0.000 1.371 150 I HN 0.978 nan 8.210 nan 0.000 0.569 151 G N 6.428 115.270 108.800 0.071 0.000 2.529 151 G HA2 0.220 4.179 3.960 -0.000 0.000 0.238 151 G HA3 0.220 4.179 3.960 -0.000 0.000 0.238 151 G C -0.786 174.145 174.900 0.053 0.000 1.207 151 G CA -0.490 44.647 45.100 0.062 0.000 0.928 151 G HN 0.398 nan 8.290 nan 0.000 0.495 152 E N 1.026 121.256 120.200 0.049 0.000 2.392 152 E HA 0.301 4.651 4.350 -0.000 0.000 0.259 152 E C -2.153 174.476 176.600 0.048 0.000 1.108 152 E CA -1.220 55.206 56.400 0.043 0.000 0.916 152 E CB 0.687 30.411 29.700 0.039 0.000 0.989 152 E HN 0.021 nan 8.360 nan 0.000 0.432 153 P HA -0.029 nan 4.420 nan 0.000 0.267 153 P C -0.204 177.129 177.300 0.056 0.000 1.200 153 P CA 0.220 63.347 63.100 0.046 0.000 0.772 153 P CB 0.413 32.133 31.700 0.034 0.000 0.855 154 N N 1.438 120.180 118.700 0.070 0.000 2.501 154 N HA 0.058 4.798 4.740 -0.000 0.000 0.245 154 N C 0.851 176.411 175.510 0.083 0.000 0.974 154 N CA -0.137 52.961 53.050 0.080 0.000 0.941 154 N CB 0.577 39.124 38.487 0.100 0.000 1.122 154 N HN 0.214 nan 8.380 nan 0.000 0.507 155 S N 2.735 118.477 115.700 0.070 0.000 2.440 155 S HA -0.137 4.332 4.470 -0.000 0.000 0.238 155 S C 1.197 175.852 174.600 0.092 0.000 1.010 155 S CA 0.769 59.009 58.200 0.068 0.000 0.972 155 S CB 0.002 63.234 63.200 0.053 0.000 0.774 155 S HN 0.528 nan 8.310 nan 0.000 0.501 156 Q N 0.548 120.416 119.800 0.113 0.000 2.488 156 Q HA 0.273 4.613 4.340 -0.000 0.000 0.211 156 Q C 1.670 177.799 176.000 0.214 0.000 0.967 156 Q CA 0.494 56.390 55.803 0.155 0.000 0.926 156 Q CB -0.310 28.516 28.738 0.147 0.000 0.992 156 Q HN 0.612 nan 8.270 nan 0.000 0.506 157 L N -0.606 120.723 121.223 0.177 0.000 2.590 157 L HA 0.009 4.348 4.340 -0.000 0.000 0.227 157 L C 2.128 179.076 176.870 0.130 0.000 1.099 157 L CA 0.051 55.006 54.840 0.192 0.000 0.872 157 L CB 0.106 42.282 42.059 0.194 0.000 1.088 157 L HN 0.083 nan 8.230 nan 0.000 0.479 158 Q N 1.410 121.268 119.800 0.096 0.000 2.112 158 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 158 Q C 2.089 178.115 176.000 0.043 0.000 0.987 158 Q CA 1.932 57.763 55.803 0.046 0.000 0.858 158 Q CB -0.084 28.678 28.738 0.040 0.000 0.905 158 Q HN 0.273 nan 8.270 nan 0.000 0.420 159 K N -0.476 119.979 120.400 0.091 0.000 2.063 159 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 159 K C 1.963 178.652 176.600 0.149 0.000 1.048 159 K CA 1.651 57.992 56.287 0.090 0.000 0.928 159 K CB -0.236 32.325 32.500 0.102 0.000 0.713 159 K HN 0.315 nan 8.250 nan 0.000 0.442 160 I N 0.764 121.399 120.570 0.108 0.000 2.163 160 I HA -0.261 3.908 4.170 -0.000 0.000 0.240 160 I C 2.502 178.497 176.117 -0.203 0.000 1.081 160 I CA 1.722 62.958 61.300 -0.107 0.000 1.353 160 I CB -0.669 37.194 38.000 -0.229 0.000 1.054 160 I HN 0.396 nan 8.210 nan 0.000 0.407 161 T N -2.092 112.356 114.554 -0.178 0.000 2.849 161 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 161 T C 1.474 176.044 174.700 -0.216 0.000 1.066 161 T CA 1.489 63.405 62.100 -0.306 0.000 1.130 161 T CB -0.487 68.225 68.868 -0.261 0.000 0.864 161 T HN 0.207 nan 8.240 nan 0.000 0.481 162 D N 1.760 122.091 120.400 -0.114 0.000 2.264 162 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 162 D C 2.417 178.669 176.300 -0.080 0.000 0.966 162 D CA 1.759 55.710 54.000 -0.081 0.000 0.864 162 D CB -0.357 40.419 40.800 -0.039 0.000 0.933 162 D HN 0.766 nan 8.370 nan 0.000 0.499 163 T N -2.100 112.400 114.554 -0.088 0.000 3.057 163 T HA 0.085 4.434 4.350 -0.000 0.000 0.254 163 T C 2.253 176.880 174.700 -0.122 0.000 1.094 163 T CA -0.084 61.969 62.100 -0.078 0.000 1.088 163 T CB -0.280 68.561 68.868 -0.047 0.000 0.934 163 T HN 0.069 nan 8.240 nan 0.000 0.497 164 L N 1.299 122.408 121.223 -0.190 0.000 2.051 164 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 164 L C 2.545 179.347 176.870 -0.114 0.000 1.076 164 L CA 1.840 56.565 54.840 -0.192 0.000 0.758 164 L CB -0.724 41.144 42.059 -0.318 0.000 0.890 164 L HN 0.276 nan 8.230 nan 0.000 0.433 165 D N -0.428 119.913 120.400 -0.099 0.000 2.178 165 D HA -0.125 4.514 4.640 -0.000 0.000 0.202 165 D C 2.332 178.603 176.300 -0.048 0.000 0.974 165 D CA 1.707 55.669 54.000 -0.063 0.000 0.841 165 D CB 0.003 40.770 40.800 -0.056 0.000 0.953 165 D HN 0.406 nan 8.370 nan 0.000 0.478 166 S N 0.490 116.160 115.700 -0.050 0.000 2.515 166 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 166 S C 1.623 176.202 174.600 -0.034 0.000 0.987 166 S CA 0.092 58.270 58.200 -0.037 0.000 0.936 166 S CB -0.480 62.701 63.200 -0.031 0.000 0.766 166 S HN 0.473 nan 8.310 nan 0.000 0.528 167 I N -2.631 117.916 120.570 -0.038 0.000 3.491 167 I HA 0.489 4.658 4.170 -0.000 0.000 0.332 167 I C 1.120 177.228 176.117 -0.015 0.000 1.565 167 I CA -0.725 60.560 61.300 -0.026 0.000 1.050 167 I CB 0.356 38.343 38.000 -0.022 0.000 1.348 167 I HN -0.024 nan 8.210 nan 0.000 0.506 168 K N 1.859 122.244 120.400 -0.024 0.000 2.063 168 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 168 K C 0.209 176.791 176.600 -0.030 0.000 1.048 168 K CA 1.465 57.741 56.287 -0.019 0.000 0.928 168 K CB 0.196 32.680 32.500 -0.027 0.000 0.713 168 K HN 0.475 nan 8.250 nan 0.000 0.442 169 E N 1.251 121.426 120.200 -0.043 0.000 2.277 169 E HA 0.095 4.445 4.350 -0.000 0.000 0.274 169 E C -0.948 175.621 176.600 -0.052 0.000 1.022 169 E CA -0.340 56.024 56.400 -0.059 0.000 0.853 169 E CB 1.397 31.060 29.700 -0.062 0.000 1.086 169 E HN 0.060 nan 8.360 nan 0.000 0.397 170 K N 1.090 121.446 120.400 -0.072 0.000 2.484 170 K HA 0.109 4.428 4.320 -0.000 0.000 0.280 170 K C 0.731 177.288 176.600 -0.071 0.000 1.013 170 K CA 1.112 57.347 56.287 -0.087 0.000 1.029 170 K CB -0.139 32.282 32.500 -0.132 0.000 0.902 170 K HN 0.682 nan 8.250 nan 0.000 0.481 171 G N 2.988 111.752 108.800 -0.060 0.000 2.234 171 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.235 171 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.235 171 G C -0.212 174.668 174.900 -0.033 0.000 0.997 171 G CA -0.203 44.869 45.100 -0.046 0.000 0.623 171 G HN 0.552 nan 8.290 nan 0.000 0.514 172 K N 1.420 121.802 120.400 -0.031 0.000 2.237 172 K HA 0.487 4.807 4.320 -0.000 0.000 0.270 172 K C 0.680 177.268 176.600 -0.020 0.000 1.015 172 K CA 0.310 56.582 56.287 -0.025 0.000 0.949 172 K CB 1.066 33.550 32.500 -0.026 0.000 0.976 172 K HN 0.871 nan 8.250 nan 0.000 0.472 173 Q N -0.734 119.055 119.800 -0.019 0.000 2.482 173 Q HA 0.562 4.902 4.340 -0.000 0.000 0.286 173 Q C -1.193 174.799 176.000 -0.013 0.000 1.007 173 Q CA -0.950 54.842 55.803 -0.018 0.000 0.801 173 Q CB 2.160 30.888 28.738 -0.017 0.000 1.455 173 Q HN 0.432 nan 8.270 nan 0.000 0.398 174 T N -0.148 114.402 114.554 -0.007 0.000 2.889 174 T HA 0.427 4.777 4.350 -0.000 0.000 0.315 174 T C -1.220 173.500 174.700 0.033 0.000 1.291 174 T CA -0.692 61.413 62.100 0.008 0.000 1.028 174 T CB 1.555 70.428 68.868 0.009 0.000 1.235 174 T HN 0.603 nan 8.240 nan 0.000 0.491 175 R N 1.741 122.259 120.500 0.031 0.000 2.585 175 R HA 0.298 4.637 4.340 -0.000 0.000 0.275 175 R C -1.024 175.336 176.300 0.100 0.000 1.018 175 R CA 0.192 56.317 56.100 0.041 0.000 1.072 175 R CB 0.197 30.502 30.300 0.009 0.000 0.953 175 R HN 0.496 nan 8.270 nan 0.000 0.419 176 F N 1.688 121.574 119.950 -0.106 0.000 2.828 176 F HA 0.216 4.743 4.527 -0.000 0.000 0.355 176 F C -0.580 175.143 175.800 -0.127 0.000 1.200 176 F CA -0.199 57.716 58.000 -0.142 0.000 1.062 176 F CB 1.772 40.644 39.000 -0.214 0.000 1.351 176 F HN 0.415 nan 8.300 nan 0.000 0.504 177 T N 3.494 117.866 114.554 -0.304 0.000 2.841 177 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 177 T C -0.971 173.622 174.700 -0.178 0.000 1.166 177 T CA -0.600 61.403 62.100 -0.162 0.000 1.007 177 T CB 1.061 69.891 68.868 -0.063 0.000 1.253 177 T HN 0.556 nan 8.240 nan 0.000 0.511 178 N N 1.071 119.751 118.700 -0.032 0.000 2.699 178 N HA -0.156 4.584 4.740 -0.000 0.000 0.257 178 N C -1.430 174.111 175.510 0.052 0.000 1.077 178 N CA 0.442 53.496 53.050 0.008 0.000 0.702 178 N CB -1.290 37.178 38.487 -0.031 0.000 0.886 178 N HN 0.501 nan 8.380 nan 0.000 0.549 179 F N 1.561 121.476 119.950 -0.057 0.000 2.402 179 F HA 0.323 4.850 4.527 -0.001 0.000 0.355 179 F C 0.122 175.997 175.800 0.126 0.000 1.123 179 F CA -1.889 56.115 58.000 0.007 0.000 1.021 179 F CB 1.002 40.061 39.000 0.098 0.000 1.160 179 F HN -0.032 nan 8.300 nan 0.000 0.451 180 D N 6.401 126.710 120.400 -0.151 0.000 2.558 180 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 180 D C 1.126 177.120 176.300 -0.511 0.000 1.143 180 D CA 0.024 53.895 54.000 -0.215 0.000 1.010 180 D CB 0.164 40.934 40.800 -0.049 0.000 1.068 180 D HN 0.648 nan 8.370 nan 0.000 0.511 181 L N 4.054 124.862 121.223 -0.692 0.000 2.046 181 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 181 L C 1.830 178.651 176.870 -0.082 0.000 1.077 181 L CA 1.426 55.915 54.840 -0.584 0.000 0.747 181 L CB -0.709 41.135 42.059 -0.359 0.000 0.896 181 L HN 0.396 nan 8.230 nan 0.000 0.432 182 L N -0.610 120.663 121.223 0.082 0.000 2.043 182 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 182 L C 2.460 179.396 176.870 0.111 0.000 1.075 182 L CA 2.062 56.984 54.840 0.137 0.000 0.752 182 L CB -0.838 41.294 42.059 0.123 0.000 0.891 182 L HN 0.318 nan 8.230 nan 0.000 0.432 183 S N -1.050 114.683 115.700 0.055 0.000 2.507 183 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 183 S C 1.625 176.275 174.600 0.083 0.000 0.988 183 S CA 0.575 58.816 58.200 0.067 0.000 0.944 183 S CB -0.252 62.974 63.200 0.044 0.000 0.762 183 S HN 0.303 nan 8.310 nan 0.000 0.526 184 L N 1.161 122.430 121.223 0.078 0.000 2.341 184 L HA 0.304 4.643 4.340 -0.000 0.000 0.214 184 L C 0.411 177.355 176.870 0.123 0.000 1.115 184 L CA 0.832 55.740 54.840 0.114 0.000 0.820 184 L CB -0.418 41.724 42.059 0.138 0.000 0.944 184 L HN 0.229 nan 8.230 nan 0.000 0.452 185 L N 1.316 122.618 121.223 0.133 0.000 2.452 185 L HA 0.228 4.568 4.340 -0.000 0.000 0.267 185 L C -1.767 175.222 176.870 0.198 0.000 1.188 185 L CA -1.738 53.193 54.840 0.150 0.000 0.821 185 L CB -0.359 41.791 42.059 0.152 0.000 1.102 185 L HN 0.025 nan 8.230 nan 0.000 0.470 186 P HA 0.122 nan 4.420 nan 0.000 0.274 186 P C -2.218 175.196 177.300 0.191 0.000 1.246 186 P CA -1.397 61.800 63.100 0.162 0.000 0.795 186 P CB 0.207 31.981 31.700 0.125 0.000 1.006 187 P HA -0.086 nan 4.420 nan 0.000 0.218 187 P C 0.743 177.970 177.300 -0.122 0.000 1.149 187 P CA 1.167 64.250 63.100 -0.029 0.000 0.817 187 P CB 0.205 31.883 31.700 -0.037 0.000 0.785 188 S N -0.822 114.862 115.700 -0.026 0.000 2.462 188 S HA 0.326 4.795 4.470 -0.000 0.000 0.294 188 S C -0.293 174.419 174.600 0.185 0.000 1.144 188 S CA -0.762 57.409 58.200 -0.048 0.000 1.088 188 S CB 0.152 63.305 63.200 -0.078 0.000 1.009 188 S HN -0.009 nan 8.310 nan 0.000 0.484 189 W N 2.370 123.636 121.300 -0.056 0.000 3.194 189 W HA 0.337 4.997 4.660 -0.001 0.000 0.408 189 W C -0.272 176.268 176.519 0.034 0.000 1.072 189 W CA -1.391 55.947 57.345 -0.011 0.000 1.953 189 W CB -1.031 28.433 29.460 0.008 0.000 1.091 189 W HN 0.548 nan 8.180 nan 0.000 0.699 190 D N 1.091 121.530 120.400 0.064 0.000 2.472 190 D HA 0.110 4.750 4.640 -0.000 0.000 0.237 190 D C 0.014 176.238 176.300 -0.126 0.000 1.141 190 D CA 0.927 54.840 54.000 -0.144 0.000 0.875 190 D CB 0.546 40.964 40.800 -0.636 0.000 1.192 190 D HN 0.164 nan 8.370 nan 0.000 0.450 191 Y N -1.193 119.095 120.300 -0.021 0.000 2.689 191 Y HA 0.660 5.210 4.550 -0.000 0.000 0.333 191 Y C -1.513 174.409 175.900 0.036 0.000 1.190 191 Y CA -1.462 56.595 58.100 -0.072 0.000 1.063 191 Y CB 1.069 39.528 38.460 -0.001 0.000 1.294 191 Y HN 0.222 nan 8.280 nan 0.000 0.466 192 W N 0.723 122.316 121.300 0.489 0.000 2.689 192 W HA 0.636 5.296 4.660 -0.000 0.000 0.340 192 W C -0.823 175.957 176.519 0.435 0.000 1.060 192 W CA -0.778 56.779 57.345 0.354 0.000 1.218 192 W CB 2.298 31.938 29.460 0.300 0.000 1.410 192 W HN 0.720 nan 8.180 nan 0.000 0.528 193 T N 2.643 117.547 114.554 0.584 0.000 2.933 193 T HA 0.690 5.039 4.350 -0.000 0.000 0.305 193 T C -1.694 173.251 174.700 0.409 0.000 1.092 193 T CA -0.224 62.133 62.100 0.428 0.000 1.008 193 T CB 1.370 70.439 68.868 0.335 0.000 1.102 193 T HN 0.333 nan 8.240 nan 0.000 0.469 194 Y N 1.892 122.322 120.300 0.215 0.000 2.641 194 Y HA 0.755 5.305 4.550 -0.000 0.000 0.333 194 Y C -3.250 172.771 175.900 0.202 0.000 1.174 194 Y CA -2.387 55.816 58.100 0.172 0.000 1.057 194 Y CB 0.842 39.390 38.460 0.147 0.000 1.322 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.491 nan 4.420 nan 0.000 0.286 195 P C -0.490 176.901 177.300 0.152 0.000 1.269 195 P CA 0.424 63.559 63.100 0.059 0.000 0.787 195 P CB 1.921 33.681 31.700 0.101 0.000 0.920 196 G N 1.776 110.658 108.800 0.137 0.000 3.003 196 G HA2 0.649 4.608 3.960 -0.000 0.000 0.243 196 G HA3 0.649 4.608 3.960 -0.000 0.000 0.243 196 G C -0.865 174.204 174.900 0.282 0.000 1.176 196 G CA -0.302 44.993 45.100 0.325 0.000 0.812 196 G HN 0.654 nan 8.290 nan 0.000 0.584 197 S N -1.638 114.306 115.700 0.407 0.000 2.851 197 S HA 0.731 5.201 4.470 -0.000 0.000 0.313 197 S C -0.635 174.180 174.600 0.358 0.000 1.163 197 S CA -0.776 57.573 58.200 0.250 0.000 0.850 197 S CB 0.806 64.085 63.200 0.132 0.000 1.245 197 S HN 0.607 nan 8.310 nan 0.000 0.558 198 L N 1.487 122.797 121.223 0.146 0.000 2.417 198 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 198 L C 1.602 178.567 176.870 0.159 0.000 1.158 198 L CA -0.090 54.838 54.840 0.147 0.000 0.819 198 L CB 0.889 42.929 42.059 -0.032 0.000 1.112 198 L HN 1.077 nan 8.230 nan 0.000 0.458 199 T N -1.554 113.139 114.554 0.232 0.000 3.107 199 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 199 T C 0.120 174.892 174.700 0.120 0.000 1.096 199 T CA -0.137 62.071 62.100 0.180 0.000 1.012 199 T CB -0.313 68.658 68.868 0.171 0.000 0.977 199 T HN 0.388 nan 8.240 nan 0.000 0.527 200 V N -3.285 116.538 119.914 -0.152 0.000 3.040 200 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 200 V C -3.302 172.169 176.094 -1.037 0.000 1.115 200 V CA -3.435 58.442 62.300 -0.704 0.000 0.998 200 V CB 1.818 33.351 31.823 -0.482 0.000 1.042 200 V HN -0.196 nan 8.190 nan 0.000 0.433 201 P HA 0.192 nan 4.420 nan 0.000 0.266 201 P C -2.090 174.566 177.300 -1.073 0.000 1.193 201 P CA -0.710 61.312 63.100 -1.798 0.000 0.770 201 P CB 0.065 30.121 31.700 -2.739 0.000 0.836 202 P HA 0.046 nan 4.420 nan 0.000 0.252 202 P C 0.118 177.097 177.300 -0.534 0.000 1.265 202 P CA 0.277 62.909 63.100 -0.779 0.000 0.775 202 P CB -0.212 31.310 31.700 -0.296 0.000 1.128 203 L N -2.517 118.402 121.223 -0.507 0.000 3.781 203 L HA -0.211 4.129 4.340 -0.000 0.000 0.426 203 L C 0.357 177.142 176.870 -0.141 0.000 1.197 203 L CA 0.100 54.779 54.840 -0.267 0.000 0.907 203 L CB -2.290 39.639 42.059 -0.217 0.000 1.812 203 L HN 0.105 nan 8.230 nan 0.000 0.956 204 L N 0.787 121.908 121.223 -0.171 0.000 2.499 204 L HA 0.017 4.357 4.340 -0.000 0.000 0.273 204 L C 1.242 178.061 176.870 -0.086 0.000 1.195 204 L CA 0.381 55.135 54.840 -0.144 0.000 0.882 204 L CB 0.157 42.054 42.059 -0.270 0.000 1.133 204 L HN 0.182 nan 8.230 nan 0.000 0.483 205 E N 2.101 122.273 120.200 -0.046 0.000 1.979 205 E HA 0.051 4.401 4.350 -0.000 0.000 0.285 205 E C 0.158 176.737 176.600 -0.034 0.000 1.188 205 E CA -0.064 56.334 56.400 -0.003 0.000 1.214 205 E CB 0.136 29.851 29.700 0.026 0.000 1.210 205 E HN 0.653 nan 8.360 nan 0.000 0.477 206 S N -0.755 114.900 115.700 -0.075 0.000 2.937 206 S HA 0.172 4.642 4.470 -0.000 0.000 0.252 206 S C 0.135 174.668 174.600 -0.110 0.000 1.022 206 S CA -0.499 57.638 58.200 -0.104 0.000 1.079 206 S CB 0.446 63.532 63.200 -0.190 0.000 1.035 206 S HN 0.061 nan 8.310 nan 0.000 0.594 207 V N 2.265 122.109 119.914 -0.117 0.000 2.398 207 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 207 V C -0.089 175.835 176.094 -0.284 0.000 1.026 207 V CA -0.345 61.794 62.300 -0.268 0.000 0.868 207 V CB 1.481 33.013 31.823 -0.486 0.000 0.982 207 V HN 0.384 nan 8.190 nan 0.000 0.443 208 T N 4.879 119.238 114.554 -0.326 0.000 2.762 208 T HA 0.293 4.642 4.350 -0.000 0.000 0.303 208 T C -0.471 173.973 174.700 -0.426 0.000 0.977 208 T CA -0.060 61.871 62.100 -0.282 0.000 0.961 208 T CB 0.014 68.732 68.868 -0.249 0.000 0.944 208 T HN 0.559 nan 8.240 nan 0.000 0.481 209 W N 3.552 124.608 121.300 -0.407 0.000 2.272 209 W HA 0.552 5.212 4.660 -0.000 0.000 0.318 209 W C 0.134 176.491 176.519 -0.270 0.000 1.255 209 W CA -0.743 56.362 57.345 -0.400 0.000 1.200 209 W CB 0.543 29.609 29.460 -0.656 0.000 1.170 209 W HN 0.444 nan 8.180 nan 0.000 0.549 210 I N 4.518 125.093 120.570 0.008 0.000 2.521 210 I HA 0.163 4.333 4.170 -0.000 0.000 0.277 210 I C -0.913 175.224 176.117 0.034 0.000 1.054 210 I CA -0.819 60.439 61.300 -0.071 0.000 1.117 210 I CB 0.826 38.590 38.000 -0.394 0.000 1.217 210 I HN -0.080 nan 8.210 nan 0.000 0.469 211 V N 6.717 126.742 119.914 0.185 0.000 2.350 211 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 211 V C 0.443 176.650 176.094 0.188 0.000 1.028 211 V CA -0.578 61.789 62.300 0.111 0.000 0.860 211 V CB 1.488 33.357 31.823 0.076 0.000 0.990 211 V HN 0.487 nan 8.190 nan 0.000 0.453 212 L N 4.345 125.582 121.223 0.024 0.000 2.416 212 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 212 L C 1.657 178.543 176.870 0.026 0.000 1.161 212 L CA 0.014 54.864 54.840 0.018 0.000 0.845 212 L CB 0.452 42.504 42.059 -0.011 0.000 1.119 212 L HN 0.707 nan 8.230 nan 0.000 0.464 213 K N 2.309 122.570 120.400 -0.231 0.000 2.062 213 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 213 K C 0.878 177.492 176.600 0.025 0.000 1.051 213 K CA 0.809 56.901 56.287 -0.325 0.000 0.941 213 K CB 0.199 32.158 32.500 -0.902 0.000 0.719 213 K HN 0.631 nan 8.250 nan 0.000 0.440 214 Q N 2.364 122.140 119.800 -0.040 0.000 2.295 214 Q HA 0.173 4.513 4.340 -0.000 0.000 0.259 214 Q C -2.362 173.672 176.000 0.056 0.000 0.976 214 Q CA -2.273 53.542 55.803 0.020 0.000 0.923 214 Q CB 1.218 29.951 28.738 -0.009 0.000 1.185 214 Q HN 0.109 nan 8.270 nan 0.000 0.410 215 P HA 0.230 nan 4.420 nan 0.000 0.278 215 P C -0.591 176.728 177.300 0.032 0.000 1.258 215 P CA -0.380 62.707 63.100 -0.021 0.000 0.811 215 P CB 1.036 32.600 31.700 -0.227 0.000 1.063 216 I N -1.437 119.160 120.570 0.044 0.000 2.982 216 I HA 0.549 4.719 4.170 -0.000 0.000 0.312 216 I C -0.155 176.009 176.117 0.078 0.000 1.041 216 I CA -1.392 59.950 61.300 0.070 0.000 1.053 216 I CB 1.641 39.692 38.000 0.085 0.000 1.248 216 I HN 0.305 nan 8.210 nan 0.000 0.471 217 N N 2.556 121.306 118.700 0.084 0.000 2.492 217 N HA 0.717 5.456 4.740 -0.000 0.000 0.289 217 N C -0.990 174.577 175.510 0.094 0.000 1.133 217 N CA -0.801 52.302 53.050 0.088 0.000 0.961 217 N CB 2.607 41.141 38.487 0.077 0.000 1.186 217 N HN 0.863 nan 8.380 nan 0.000 0.493 218 I N 0.231 120.858 120.570 0.095 0.000 2.787 218 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 218 I C -0.845 175.321 176.117 0.083 0.000 1.365 218 I CA -0.606 60.754 61.300 0.099 0.000 1.029 218 I CB 1.991 40.060 38.000 0.115 0.000 1.313 218 I HN 0.931 nan 8.210 nan 0.000 0.431 219 S N 3.767 119.509 115.700 0.071 0.000 2.632 219 S HA 0.204 4.673 4.470 -0.000 0.000 0.267 219 S C 0.984 175.613 174.600 0.047 0.000 1.276 219 S CA 0.132 58.363 58.200 0.052 0.000 0.998 219 S CB 1.732 64.954 63.200 0.037 0.000 0.953 219 S HN 0.709 nan 8.310 nan 0.000 0.547 220 S N 0.655 116.375 115.700 0.033 0.000 2.382 220 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 220 S C 1.817 176.421 174.600 0.007 0.000 1.027 220 S CA 1.521 59.735 58.200 0.022 0.000 0.991 220 S CB -0.684 62.525 63.200 0.015 0.000 0.823 220 S HN 0.747 nan 8.310 nan 0.000 0.469 221 Q N 1.161 120.962 119.800 0.001 0.000 2.050 221 Q HA -0.048 4.291 4.340 -0.000 0.000 0.202 221 Q C 2.380 178.361 176.000 -0.032 0.000 0.980 221 Q CA 1.679 57.471 55.803 -0.020 0.000 0.840 221 Q CB -0.448 28.279 28.738 -0.018 0.000 0.898 221 Q HN 0.640 nan 8.270 nan 0.000 0.424 222 Q N -0.329 119.469 119.800 -0.003 0.000 2.020 222 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 222 Q C 2.003 178.028 176.000 0.040 0.000 0.982 222 Q CA 1.210 57.015 55.803 0.003 0.000 0.838 222 Q CB -0.323 28.456 28.738 0.069 0.000 0.899 222 Q HN 0.269 nan 8.270 nan 0.000 0.423 223 L N 0.886 122.171 121.223 0.103 0.000 2.079 223 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 223 L C 2.155 179.034 176.870 0.015 0.000 1.081 223 L CA 2.033 56.964 54.840 0.152 0.000 0.752 223 L CB -0.870 41.234 42.059 0.076 0.000 0.896 223 L HN 0.150 nan 8.230 nan 0.000 0.433 224 A N -0.697 122.093 122.820 -0.049 0.000 1.978 224 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 224 A C 2.283 179.767 177.584 -0.167 0.000 1.170 224 A CA 1.915 53.892 52.037 -0.100 0.000 0.636 224 A CB -0.534 18.419 19.000 -0.078 0.000 0.810 224 A HN 0.553 nan 8.150 nan 0.000 0.448 225 K N -1.215 119.046 120.400 -0.232 0.000 2.103 225 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 225 K C 1.455 177.780 176.600 -0.460 0.000 1.048 225 K CA 1.612 57.687 56.287 -0.354 0.000 0.930 225 K CB -0.377 31.838 32.500 -0.476 0.000 0.716 225 K HN 0.565 nan 8.250 nan 0.000 0.444 226 F N 1.078 120.785 119.950 -0.406 0.000 2.293 226 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 226 F C 2.073 177.545 175.800 -0.546 0.000 1.086 226 F CA 0.908 58.514 58.000 -0.656 0.000 1.375 226 F CB -0.083 38.112 39.000 -1.342 0.000 1.045 226 F HN -0.093 nan 8.300 nan 0.000 0.516 227 R N -0.115 120.224 120.500 -0.268 0.000 2.276 227 R HA -0.036 4.304 4.340 -0.000 0.000 0.203 227 R C 1.954 178.344 176.300 0.150 0.000 1.017 227 R CA 1.102 57.219 56.100 0.028 0.000 1.010 227 R CB -0.498 29.796 30.300 -0.011 0.000 0.900 227 R HN 0.296 nan 8.270 nan 0.000 0.469 228 S N 0.005 115.755 115.700 0.083 0.000 2.593 228 S HA 0.116 4.585 4.470 -0.000 0.000 0.217 228 S C 0.865 175.683 174.600 0.363 0.000 0.966 228 S CA -0.212 58.133 58.200 0.241 0.000 0.914 228 S CB -0.048 63.196 63.200 0.074 0.000 0.776 228 S HN 0.081 nan 8.310 nan 0.000 0.523 229 L N 1.530 122.913 121.223 0.266 0.000 2.436 229 L HA 0.437 4.776 4.340 -0.000 0.000 0.265 229 L C 0.039 177.025 176.870 0.193 0.000 1.168 229 L CA -0.585 54.377 54.840 0.203 0.000 0.815 229 L CB 0.718 42.933 42.059 0.261 0.000 1.109 229 L HN 0.203 nan 8.230 nan 0.000 0.462 230 L N 1.166 122.403 121.223 0.023 0.000 2.334 230 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 230 L C 0.618 177.471 176.870 -0.029 0.000 1.020 230 L CA -0.776 54.011 54.840 -0.089 0.000 0.812 230 L CB 1.753 43.675 42.059 -0.228 0.000 1.264 230 L HN 0.834 nan 8.230 nan 0.000 0.439 231 C N -2.583 116.693 119.300 -0.040 0.000 2.855 231 C HA 0.294 4.753 4.460 -0.000 0.000 0.279 231 C C 0.996 175.909 174.990 -0.128 0.000 1.270 231 C CA -0.325 58.645 59.018 -0.080 0.000 1.702 231 C CB -1.677 26.044 27.740 -0.032 0.000 1.949 231 C HN 0.807 nan 8.230 nan 0.000 0.618 232 T N -1.510 112.975 114.554 -0.115 0.000 2.924 232 T HA 0.774 5.123 4.350 -0.000 0.000 0.291 232 T C -0.173 174.463 174.700 -0.106 0.000 1.045 232 T CA 0.111 62.144 62.100 -0.111 0.000 1.015 232 T CB 1.790 70.598 68.868 -0.099 0.000 1.103 232 T HN 0.666 nan 8.240 nan 0.000 0.496 233 A N 0.733 123.498 122.820 -0.092 0.000 2.271 233 A HA 0.564 4.884 4.320 -0.000 0.000 0.288 233 A C 0.322 177.864 177.584 -0.070 0.000 1.094 233 A CA -0.784 51.207 52.037 -0.078 0.000 0.828 233 A CB 0.085 19.044 19.000 -0.068 0.000 1.091 233 A HN 1.014 nan 8.150 nan 0.000 0.493 234 E N -0.021 120.142 120.200 -0.060 0.000 2.414 234 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 234 E C 1.127 177.699 176.600 -0.045 0.000 1.000 234 E CA 0.945 57.313 56.400 -0.053 0.000 0.914 234 E CB 0.031 29.704 29.700 -0.044 0.000 0.948 234 E HN 1.544 nan 8.360 nan 0.000 0.444 235 G N 3.328 112.103 108.800 -0.043 0.000 2.179 235 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 235 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 235 G C 0.089 174.967 174.900 -0.036 0.000 0.977 235 G CA 0.562 45.641 45.100 -0.035 0.000 0.641 235 G HN 0.652 nan 8.290 nan 0.000 0.533 236 E N 0.261 120.434 120.200 -0.045 0.000 2.244 236 E HA 0.719 5.069 4.350 -0.000 0.000 0.266 236 E C 0.692 177.263 176.600 -0.048 0.000 0.914 236 E CA -0.442 55.931 56.400 -0.044 0.000 0.794 236 E CB 1.352 31.022 29.700 -0.050 0.000 1.210 236 E HN 0.958 nan 8.360 nan 0.000 0.414 237 A N 2.004 124.802 122.820 -0.037 0.000 2.584 237 A HA 0.333 4.653 4.320 -0.000 0.000 0.239 237 A C 0.227 177.781 177.584 -0.050 0.000 1.043 237 A CA 0.731 52.748 52.037 -0.033 0.000 0.756 237 A CB -0.212 18.778 19.000 -0.018 0.000 0.963 237 A HN 0.632 nan 8.150 nan 0.000 0.511 238 A N 1.921 124.703 122.820 -0.063 0.000 2.340 238 A HA 0.694 5.013 4.320 -0.000 0.000 0.268 238 A C 0.434 177.965 177.584 -0.087 0.000 1.100 238 A CA 0.260 52.225 52.037 -0.120 0.000 0.803 238 A CB 0.432 19.330 19.000 -0.170 0.000 1.043 238 A HN 2.549 nan 8.150 nan 0.000 0.488 239 A N 1.320 124.056 122.820 -0.140 0.000 2.500 239 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 239 A C -0.945 176.602 177.584 -0.062 0.000 1.048 239 A CA -0.549 51.475 52.037 -0.021 0.000 0.791 239 A CB 0.306 19.327 19.000 0.036 0.000 1.309 239 A HN 0.632 nan 8.150 nan 0.000 0.397 240 F N 1.171 121.166 119.950 0.075 0.000 2.418 240 F HA 0.403 4.930 4.527 -0.001 0.000 0.341 240 F C 0.870 176.751 175.800 0.136 0.000 1.120 240 F CA -0.216 57.843 58.000 0.098 0.000 1.232 240 F CB 1.255 40.314 39.000 0.098 0.000 1.175 240 F HN 0.449 nan 8.300 nan 0.000 0.569 241 L N 4.956 126.410 121.223 0.386 0.000 2.466 241 L HA 0.187 4.527 4.340 -0.000 0.000 0.248 241 L C 0.816 177.993 176.870 0.512 0.000 1.240 241 L CA 0.011 55.063 54.840 0.354 0.000 1.180 241 L CB -0.314 41.961 42.059 0.359 0.000 1.413 241 L HN 0.578 nan 8.230 nan 0.000 0.406 242 V N -0.712 119.445 119.914 0.404 0.000 2.809 242 V HA 0.179 4.298 4.120 -0.000 0.000 0.256 242 V C 0.915 177.273 176.094 0.440 0.000 1.080 242 V CA 0.912 63.456 62.300 0.406 0.000 1.102 242 V CB -0.455 31.515 31.823 0.245 0.000 0.705 242 V HN 0.653 nan 8.190 nan 0.000 0.475 243 S N 1.663 117.488 115.700 0.208 0.000 2.543 243 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 243 S C -0.797 173.534 174.600 -0.450 0.000 1.148 243 S CA -0.107 58.085 58.200 -0.014 0.000 0.914 243 S CB 1.562 64.828 63.200 0.110 0.000 1.096 243 S HN 0.788 nan 8.310 nan 0.000 0.471 244 N N 2.211 120.438 118.700 -0.787 0.000 2.527 244 N HA 0.119 4.859 4.740 -0.000 0.000 0.279 244 N C -0.827 174.221 175.510 -0.769 0.000 1.571 244 N CA -0.462 51.679 53.050 -1.514 0.000 0.858 244 N CB -0.303 37.387 38.487 -1.328 0.000 1.422 244 N HN 0.740 nan 8.380 nan 0.000 0.491 245 H N -1.125 117.743 119.070 -0.336 0.000 2.492 245 H HA 0.525 5.080 4.556 -0.001 0.000 0.345 245 H C -0.805 174.585 175.328 0.103 0.000 1.136 245 H CA -0.686 55.343 56.048 -0.031 0.000 1.202 245 H CB 1.922 31.672 29.762 -0.021 0.000 1.524 245 H HN 0.064 nan 8.280 nan 0.000 0.506 246 R N 2.934 123.497 120.500 0.106 0.000 2.410 246 R HA 0.305 4.645 4.340 -0.000 0.000 0.288 246 R C -2.598 173.669 176.300 -0.055 0.000 1.051 246 R CA -1.584 54.498 56.100 -0.030 0.000 1.021 246 R CB 0.628 30.948 30.300 0.034 0.000 1.032 246 R HN 0.414 nan 8.270 nan 0.000 0.481 247 P HA 0.082 nan 4.420 nan 0.000 0.270 247 P C -2.503 174.746 177.300 -0.086 0.000 1.223 247 P CA -0.979 62.078 63.100 -0.071 0.000 0.785 247 P CB 0.185 31.816 31.700 -0.115 0.000 0.923 248 P HA 0.028 nan 4.420 nan 0.000 0.269 248 P C -0.610 176.626 177.300 -0.107 0.000 1.209 248 P CA 0.322 63.354 63.100 -0.113 0.000 0.776 248 P CB 0.420 32.062 31.700 -0.096 0.000 0.876 249 Q N 2.119 121.850 119.800 -0.116 0.000 2.248 249 Q HA 0.451 4.791 4.340 -0.000 0.000 0.263 249 Q C -2.239 173.713 176.000 -0.081 0.000 1.007 249 Q CA -2.281 53.473 55.803 -0.082 0.000 0.877 249 Q CB -0.163 28.541 28.738 -0.056 0.000 1.315 249 Q HN 0.302 nan 8.270 nan 0.000 0.454 250 P HA -0.037 nan 4.420 nan 0.000 0.263 250 P C 0.621 177.890 177.300 -0.052 0.000 1.195 250 P CA -0.065 63.004 63.100 -0.053 0.000 0.762 250 P CB 0.438 32.117 31.700 -0.035 0.000 0.799 251 L N 4.170 125.351 121.223 -0.070 0.000 2.127 251 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 251 L C 0.666 177.520 176.870 -0.026 0.000 1.089 251 L CA 1.581 56.377 54.840 -0.073 0.000 0.757 251 L CB -0.832 41.172 42.059 -0.092 0.000 0.899 251 L HN 0.330 nan 8.230 nan 0.000 0.434 252 K N 0.269 120.657 120.400 -0.019 0.000 3.077 252 K HA -0.227 4.093 4.320 -0.000 0.000 0.264 252 K C 1.038 177.642 176.600 0.006 0.000 1.008 252 K CA 0.810 57.096 56.287 -0.002 0.000 0.740 252 K CB -2.677 29.829 32.500 0.011 0.000 1.273 252 K HN 0.734 nan 8.250 nan 0.000 0.477 253 G N -0.457 108.342 108.800 -0.002 0.000 2.184 253 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 253 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 253 G C 0.275 175.186 174.900 0.018 0.000 0.975 253 G CA 0.720 45.823 45.100 0.005 0.000 0.642 253 G HN 0.464 nan 8.290 nan 0.000 0.536 254 R N 0.340 120.856 120.500 0.026 0.000 2.694 254 R HA 0.414 4.754 4.340 -0.000 0.000 0.268 254 R C 0.612 176.940 176.300 0.046 0.000 1.061 254 R CA 0.072 56.208 56.100 0.058 0.000 1.133 254 R CB 0.562 30.924 30.300 0.104 0.000 1.020 254 R HN 0.254 nan 8.270 nan 0.000 0.475 255 K N 2.193 122.637 120.400 0.074 0.000 2.234 255 K HA 0.208 4.528 4.320 -0.000 0.000 0.277 255 K C -1.087 175.577 176.600 0.106 0.000 1.038 255 K CA -0.446 55.879 56.287 0.063 0.000 0.888 255 K CB 1.158 33.690 32.500 0.054 0.000 1.091 255 K HN 0.261 nan 8.250 nan 0.000 0.467 256 V N 5.857 125.814 119.914 0.073 0.000 2.364 256 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 256 V C 0.083 176.254 176.094 0.127 0.000 1.036 256 V CA -0.634 61.739 62.300 0.121 0.000 0.880 256 V CB 0.955 32.781 31.823 0.004 0.000 0.991 256 V HN 0.775 nan 8.190 nan 0.000 0.460 257 R N 2.998 123.605 120.500 0.179 0.000 2.604 257 R HA 0.823 5.163 4.340 -0.000 0.000 0.287 257 R C -0.345 176.040 176.300 0.143 0.000 0.970 257 R CA -0.505 55.659 56.100 0.107 0.000 0.946 257 R CB 2.001 32.329 30.300 0.046 0.000 1.127 257 R HN 0.766 nan 8.270 nan 0.000 0.473 258 A N 0.650 123.454 122.820 -0.026 0.000 2.317 258 A HA 0.296 4.615 4.320 -0.000 0.000 0.327 258 A C 0.696 178.042 177.584 -0.397 0.000 1.178 258 A CA -0.662 51.227 52.037 -0.247 0.000 0.817 258 A CB 1.252 19.923 19.000 -0.549 0.000 1.189 258 A HN 0.841 nan 8.150 nan 0.000 0.489 259 S N 0.859 116.261 115.700 -0.497 0.000 2.558 259 S HA 0.282 4.752 4.470 -0.000 0.000 0.217 259 S C 0.169 174.760 174.600 -0.014 0.000 0.975 259 S CA 0.145 58.085 58.200 -0.434 0.000 0.912 259 S CB -0.695 61.910 63.200 -0.992 0.000 0.776 259 S HN 0.999 nan 8.310 nan 0.000 0.526 260 F N -0.266 119.649 119.950 -0.059 0.000 2.598 260 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 260 F C 0.207 175.943 175.800 -0.107 0.000 1.057 260 F CA -1.719 56.256 58.000 -0.041 0.000 0.957 260 F CB 0.360 39.292 39.000 -0.114 0.000 1.278 260 F HN -0.127 nan 8.300 nan 0.000 0.484 261 H N 0.000 118.994 119.070 -0.126 0.000 2.539 261 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 261 H CA 0.000 55.862 56.048 -0.309 0.000 1.023 261 H CB 0.000 29.549 29.762 -0.356 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496