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 1gm8_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.534 174.600 -0.109 0.000 1.055 3 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 3 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 4 S N 1.870 117.499 115.700 -0.117 0.000 2.399 4 S HA -0.061 4.414 4.470 0.008 0.000 0.231 4 S C 1.953 176.286 174.600 -0.445 0.000 1.022 4 S CA 1.617 59.703 58.200 -0.190 0.000 0.983 4 S CB -0.792 62.355 63.200 -0.087 0.000 0.803 4 S HN 1.312 nan 8.310 nan 0.000 0.480 5 S N 0.631 116.165 115.700 -0.278 0.000 2.528 5 S HA 0.126 4.601 4.470 0.008 0.000 0.219 5 S C 0.349 174.845 174.600 -0.174 0.000 0.985 5 S CA -0.314 57.760 58.200 -0.209 0.000 0.914 5 S CB -0.199 63.001 63.200 -0.000 0.000 0.776 5 S HN 0.530 nan 8.310 nan 0.000 0.526 6 E N 0.703 120.797 120.200 -0.176 0.000 2.289 6 E HA 0.503 4.858 4.350 0.008 0.000 0.278 6 E C -1.196 175.372 176.600 -0.053 0.000 1.032 6 E CA -0.387 55.965 56.400 -0.079 0.000 0.854 6 E CB 0.646 30.312 29.700 -0.057 0.000 1.046 6 E HN 0.467 nan 8.360 nan 0.000 0.409 7 I N 4.548 125.114 120.570 -0.007 0.000 2.478 7 I HA 0.270 4.445 4.170 0.008 0.000 0.287 7 I C -0.395 175.742 176.117 0.033 0.000 1.042 7 I CA -0.653 60.660 61.300 0.021 0.000 1.067 7 I CB 1.742 39.752 38.000 0.018 0.000 1.233 7 I HN 0.309 nan 8.210 nan 0.000 0.431 8 K N 7.425 127.880 120.400 0.092 0.000 2.206 8 K HA 0.678 5.003 4.320 0.008 0.000 0.264 8 K C -1.270 175.443 176.600 0.189 0.000 0.967 8 K CA -0.514 55.843 56.287 0.117 0.000 0.844 8 K CB 1.395 33.953 32.500 0.096 0.000 1.099 8 K HN 0.575 nan 8.250 nan 0.000 0.441 9 I N 4.373 125.019 120.570 0.127 0.000 2.406 9 I HA 0.280 4.455 4.170 0.008 0.000 0.290 9 I C -0.784 175.415 176.117 0.137 0.000 0.999 9 I CA -1.170 60.204 61.300 0.123 0.000 1.124 9 I CB 1.968 40.015 38.000 0.078 0.000 1.289 9 I HN 0.245 nan 8.210 nan 0.000 0.441 10 V N 6.794 126.825 119.914 0.194 0.000 2.540 10 V HA 0.484 4.609 4.120 0.008 0.000 0.302 10 V C -0.096 176.087 176.094 0.148 0.000 1.035 10 V CA -0.684 61.712 62.300 0.161 0.000 0.873 10 V CB 2.127 34.068 31.823 0.196 0.000 0.992 10 V HN 0.663 nan 8.190 nan 0.000 0.428 11 R N 2.574 123.128 120.500 0.090 0.000 2.393 11 R HA 0.454 4.799 4.340 0.008 0.000 0.310 11 R C -0.616 175.733 176.300 0.082 0.000 0.968 11 R CA -0.744 55.403 56.100 0.078 0.000 0.867 11 R CB 1.740 32.054 30.300 0.024 0.000 1.124 11 R HN 0.927 nan 8.270 nan 0.000 0.450 12 D N 1.108 121.580 120.400 0.120 0.000 2.376 12 D HA -0.038 4.607 4.640 0.008 0.000 0.268 12 D C 0.382 176.708 176.300 0.043 0.000 1.252 12 D CA -0.249 53.810 54.000 0.098 0.000 1.041 12 D CB 0.498 41.392 40.800 0.157 0.000 1.109 12 D HN 0.442 nan 8.370 nan 0.000 0.552 13 E N -1.917 118.288 120.200 0.008 0.000 2.418 13 E HA -0.111 4.244 4.350 0.008 0.000 0.197 13 E C 0.531 176.969 176.600 -0.271 0.000 1.026 13 E CA 0.586 56.909 56.400 -0.129 0.000 0.862 13 E CB -0.234 29.351 29.700 -0.192 0.000 0.799 13 E HN 0.408 nan 8.360 nan 0.000 0.518 14 Y N -0.545 119.760 120.300 0.009 0.000 2.524 14 Y HA 0.246 4.802 4.550 0.009 0.000 0.266 14 Y C 1.479 177.376 175.900 -0.006 0.000 1.180 14 Y CA 0.245 58.346 58.100 0.001 0.000 1.244 14 Y CB 1.056 39.517 38.460 0.001 0.000 1.125 14 Y HN 0.081 nan 8.280 nan 0.000 0.524 15 G N 0.545 109.388 108.800 0.072 0.000 2.179 15 G HA2 -0.358 3.607 3.960 0.008 0.000 0.260 15 G HA3 -0.358 3.607 3.960 0.008 0.000 0.260 15 G C 0.451 175.368 174.900 0.028 0.000 0.977 15 G CA 0.131 45.251 45.100 0.034 0.000 0.641 15 G HN 0.348 nan 8.290 nan 0.000 0.533 16 M N 2.763 122.396 119.600 0.056 0.000 2.217 16 M HA 0.412 4.897 4.480 0.008 0.000 0.352 16 M C -1.963 174.313 176.300 -0.040 0.000 1.376 16 M CA -1.550 53.742 55.300 -0.013 0.000 1.107 16 M CB 0.813 33.410 32.600 -0.005 0.000 1.723 16 M HN 0.053 nan 8.290 nan 0.000 0.461 17 P HA 0.199 nan 4.420 nan 0.000 0.285 17 P C -1.587 175.535 177.300 -0.297 0.000 1.259 17 P CA 0.076 63.100 63.100 -0.126 0.000 0.794 17 P CB 0.641 32.261 31.700 -0.133 0.000 0.940 18 H N 3.224 122.235 119.070 -0.098 0.000 2.589 18 H HA 0.335 4.897 4.556 0.009 0.000 0.335 18 H C -0.119 175.038 175.328 -0.284 0.000 1.019 18 H CA -0.625 55.305 56.048 -0.197 0.000 1.213 18 H CB 1.414 31.128 29.762 -0.079 0.000 1.472 18 H HN 0.252 nan 8.280 nan 0.000 0.508 19 I N 4.171 124.523 120.570 -0.363 0.000 2.353 19 I HA 0.145 4.320 4.170 0.008 0.000 0.293 19 I C -0.238 175.529 176.117 -0.584 0.000 0.992 19 I CA -0.599 60.508 61.300 -0.322 0.000 1.268 19 I CB 0.248 38.087 38.000 -0.268 0.000 1.387 19 I HN 0.426 nan 8.210 nan 0.000 0.478 20 Y N 4.517 124.798 120.300 -0.031 0.000 2.328 20 Y HA 0.716 5.272 4.550 0.009 0.000 0.337 20 Y C 0.382 176.263 175.900 -0.032 0.000 0.966 20 Y CA -0.578 57.504 58.100 -0.030 0.000 1.136 20 Y CB 1.816 40.261 38.460 -0.025 0.000 1.170 20 Y HN 0.717 nan 8.280 nan 0.000 0.470 21 A N 2.292 125.144 122.820 0.053 0.000 2.588 21 A HA 0.539 4.864 4.320 0.008 0.000 0.290 21 A C -0.615 176.990 177.584 0.034 0.000 1.136 21 A CA -1.016 51.045 52.037 0.040 0.000 0.681 21 A CB 1.124 20.155 19.000 0.052 0.000 1.282 21 A HN 0.830 nan 8.150 nan 0.000 0.421 22 N N -0.425 118.282 118.700 0.012 0.000 2.220 22 N HA 0.193 4.938 4.740 0.008 0.000 0.195 22 N C -0.933 174.615 175.510 0.064 0.000 1.123 22 N CA 0.482 53.543 53.050 0.019 0.000 0.874 22 N CB 0.686 39.156 38.487 -0.029 0.000 0.995 22 N HN 0.775 nan 8.380 nan 0.000 0.498 23 D N -2.517 117.963 120.400 0.132 0.000 2.596 23 D HA 0.184 4.829 4.640 0.008 0.000 0.262 23 D C 0.386 176.853 176.300 0.279 0.000 1.210 23 D CA -0.608 53.513 54.000 0.201 0.000 0.873 23 D CB 0.651 41.587 40.800 0.226 0.000 1.408 23 D HN -0.288 nan 8.370 nan 0.000 0.441 24 T N -0.498 114.233 114.554 0.296 0.000 2.708 24 T HA -0.121 4.234 4.350 0.008 0.000 0.266 24 T C 1.223 176.204 174.700 0.468 0.000 1.037 24 T CA 1.611 63.937 62.100 0.377 0.000 1.146 24 T CB -0.595 68.464 68.868 0.317 0.000 0.865 24 T HN 0.557 nan 8.240 nan 0.000 0.435 25 W N 1.509 122.951 121.300 0.238 0.000 2.335 25 W HA -0.208 4.458 4.660 0.010 0.000 0.311 25 W C 2.128 178.745 176.519 0.162 0.000 1.213 25 W CA 1.584 59.038 57.345 0.182 0.000 1.274 25 W CB -0.442 29.054 29.460 0.061 0.000 1.148 25 W HN 0.438 nan 8.180 nan 0.000 0.498 26 H N -0.840 118.408 119.070 0.296 0.000 2.428 26 H HA -0.119 4.442 4.556 0.008 0.000 0.296 26 H C 1.889 177.201 175.328 -0.028 0.000 1.062 26 H CA 1.789 57.861 56.048 0.040 0.000 1.350 26 H CB -0.579 29.247 29.762 0.107 0.000 1.403 26 H HN 0.171 nan 8.280 nan 0.000 0.533 27 L N -0.379 120.916 121.223 0.120 0.000 1.994 27 L HA -0.121 4.224 4.340 0.008 0.000 0.208 27 L C 1.505 178.250 176.870 -0.208 0.000 1.071 27 L CA 1.651 56.428 54.840 -0.104 0.000 0.745 27 L CB -0.677 41.249 42.059 -0.221 0.000 0.892 27 L HN 0.117 nan 8.230 nan 0.000 0.431 28 F N -1.731 118.253 119.950 0.056 0.000 2.293 28 F HA -0.184 4.348 4.527 0.007 0.000 0.300 28 F C 2.323 178.074 175.800 -0.082 0.000 1.086 28 F CA 1.561 59.597 58.000 0.060 0.000 1.375 28 F CB -0.835 38.221 39.000 0.092 0.000 1.045 28 F HN 0.199 nan 8.300 nan 0.000 0.516 29 Y N 0.839 120.981 120.300 -0.263 0.000 2.145 29 Y HA -0.135 4.420 4.550 0.009 0.000 0.286 29 Y C 2.502 178.254 175.900 -0.247 0.000 1.145 29 Y CA 1.549 59.385 58.100 -0.440 0.000 1.148 29 Y CB -1.002 36.948 38.460 -0.850 0.000 0.981 29 Y HN 0.004 nan 8.280 nan 0.000 0.507 30 G N -0.830 108.035 108.800 0.109 0.000 2.442 30 G HA2 -0.345 3.620 3.960 0.008 0.000 0.219 30 G HA3 -0.345 3.620 3.960 0.008 0.000 0.219 30 G C 1.610 176.521 174.900 0.018 0.000 1.141 30 G CA 1.093 46.227 45.100 0.058 0.000 0.763 30 G HN 0.519 nan 8.290 nan 0.000 0.554 31 Y N 2.158 122.331 120.300 -0.211 0.000 2.163 31 Y HA -0.007 4.548 4.550 0.007 0.000 0.288 31 Y C 2.730 178.348 175.900 -0.470 0.000 1.136 31 Y CA 1.072 59.010 58.100 -0.270 0.000 1.147 31 Y CB -0.855 37.486 38.460 -0.200 0.000 0.987 31 Y HN 0.127 nan 8.280 nan 0.000 0.509 32 G N -1.325 107.104 108.800 -0.619 0.000 2.408 32 G HA2 -0.334 3.631 3.960 0.008 0.000 0.217 32 G HA3 -0.334 3.631 3.960 0.008 0.000 0.217 32 G C 1.681 176.283 174.900 -0.496 0.000 1.150 32 G CA 0.841 45.326 45.100 -1.026 0.000 0.776 32 G HN 0.505 nan 8.290 nan 0.000 0.542 33 Y N 1.790 121.820 120.300 -0.450 0.000 2.114 33 Y HA -0.206 4.350 4.550 0.009 0.000 0.284 33 Y C 2.962 178.672 175.900 -0.318 0.000 1.143 33 Y CA 2.178 60.083 58.100 -0.325 0.000 1.135 33 Y CB -0.386 37.939 38.460 -0.225 0.000 0.980 33 Y HN 0.116 nan 8.280 nan 0.000 0.499 34 V N -2.929 116.919 119.914 -0.109 0.000 2.427 34 V HA -0.188 3.937 4.120 0.008 0.000 0.248 34 V C 2.091 178.033 176.094 -0.254 0.000 1.051 34 V CA 1.671 63.842 62.300 -0.215 0.000 1.048 34 V CB -1.541 30.221 31.823 -0.101 0.000 0.666 34 V HN 0.241 nan 8.190 nan 0.000 0.456 35 V N 1.267 121.055 119.914 -0.209 0.000 2.332 35 V HA -0.226 3.899 4.120 0.008 0.000 0.248 35 V C 3.138 179.098 176.094 -0.223 0.000 1.055 35 V CA 2.370 64.556 62.300 -0.190 0.000 1.038 35 V CB -1.343 30.340 31.823 -0.234 0.000 0.651 35 V HN 0.682 nan 8.190 nan 0.000 0.450 36 A N -0.999 121.643 122.820 -0.296 0.000 1.933 36 A HA -0.284 4.041 4.320 0.008 0.000 0.218 36 A C 2.172 179.628 177.584 -0.213 0.000 1.175 36 A CA 1.921 53.844 52.037 -0.190 0.000 0.628 36 A CB -0.427 18.512 19.000 -0.101 0.000 0.814 36 A HN 0.640 nan 8.150 nan 0.000 0.444 37 Q N -0.737 118.691 119.800 -0.620 0.000 2.079 37 Q HA -0.150 4.195 4.340 0.008 0.000 0.200 37 Q C 1.272 177.104 176.000 -0.279 0.000 0.974 37 Q CA 1.470 56.834 55.803 -0.732 0.000 0.840 37 Q CB -0.109 28.026 28.738 -1.004 0.000 0.898 37 Q HN 0.581 nan 8.270 nan 0.000 0.430 38 D N -0.555 119.718 120.400 -0.211 0.000 2.240 38 D HA -0.003 4.642 4.640 0.008 0.000 0.206 38 D C 0.856 177.143 176.300 -0.021 0.000 0.963 38 D CA 0.757 54.700 54.000 -0.096 0.000 0.863 38 D CB 0.423 41.170 40.800 -0.089 0.000 0.973 38 D HN 0.019 nan 8.370 nan 0.000 0.501 39 R N 0.509 121.002 120.500 -0.011 0.000 2.668 39 R HA 0.158 4.503 4.340 0.008 0.000 0.435 39 R C 1.288 177.642 176.300 0.090 0.000 1.059 39 R CA -0.265 55.860 56.100 0.043 0.000 1.073 39 R CB -0.086 30.229 30.300 0.025 0.000 1.401 39 R HN 0.065 nan 8.270 nan 0.000 0.590 40 L N 0.518 121.826 121.223 0.142 0.000 2.013 40 L HA -0.116 4.229 4.340 0.008 0.000 0.212 40 L C 1.830 178.905 176.870 0.342 0.000 1.073 40 L CA 1.872 56.856 54.840 0.240 0.000 0.753 40 L CB -0.544 41.717 42.059 0.337 0.000 0.890 40 L HN 0.194 nan 8.230 nan 0.000 0.432 41 F N -0.125 119.923 119.950 0.163 0.000 2.186 41 F HA -0.210 4.320 4.527 0.005 0.000 0.299 41 F C 2.650 178.430 175.800 -0.033 0.000 1.090 41 F CA 1.926 59.874 58.000 -0.087 0.000 1.307 41 F CB -0.341 38.450 39.000 -0.347 0.000 1.019 41 F HN 0.355 nan 8.300 nan 0.000 0.489 42 Q N -0.392 119.447 119.800 0.066 0.000 2.124 42 Q HA -0.204 4.141 4.340 0.008 0.000 0.202 42 Q C 2.016 178.003 176.000 -0.020 0.000 0.977 42 Q CA 1.702 57.496 55.803 -0.015 0.000 0.850 42 Q CB -0.060 28.713 28.738 0.059 0.000 0.901 42 Q HN 0.323 nan 8.270 nan 0.000 0.429 43 M N 0.341 119.984 119.600 0.072 0.000 2.156 43 M HA -0.106 4.379 4.480 0.008 0.000 0.264 43 M C 2.025 178.528 176.300 0.339 0.000 1.067 43 M CA 1.419 56.827 55.300 0.179 0.000 1.131 43 M CB -0.914 31.736 32.600 0.084 0.000 1.368 43 M HN 0.238 nan 8.290 nan 0.000 0.416 44 E N 0.981 121.352 120.200 0.285 0.000 2.038 44 E HA -0.170 4.185 4.350 0.008 0.000 0.195 44 E C 1.889 178.475 176.600 -0.023 0.000 1.000 44 E CA 1.626 58.183 56.400 0.263 0.000 0.803 44 E CB -0.094 29.785 29.700 0.298 0.000 0.750 44 E HN 0.227 nan 8.360 nan 0.000 0.448 45 M N 0.150 119.582 119.600 -0.280 0.000 2.213 45 M HA 0.010 4.495 4.480 0.008 0.000 0.263 45 M C 2.267 178.463 176.300 -0.173 0.000 1.062 45 M CA 1.555 56.649 55.300 -0.344 0.000 1.105 45 M CB -1.353 30.889 32.600 -0.598 0.000 1.385 45 M HN 0.293 nan 8.290 nan 0.000 0.417 46 A N 0.073 122.851 122.820 -0.071 0.000 1.930 46 A HA -0.170 4.155 4.320 0.008 0.000 0.217 46 A C 2.366 179.940 177.584 -0.017 0.000 1.175 46 A CA 1.723 53.751 52.037 -0.016 0.000 0.627 46 A CB -0.658 18.371 19.000 0.048 0.000 0.815 46 A HN 0.482 nan 8.150 nan 0.000 0.443 47 R N -0.267 120.238 120.500 0.009 0.000 2.083 47 R HA -0.142 4.203 4.340 0.008 0.000 0.237 47 R C 2.308 178.522 176.300 -0.144 0.000 1.137 47 R CA 1.822 57.845 56.100 -0.129 0.000 0.951 47 R CB -0.302 29.767 30.300 -0.386 0.000 0.851 47 R HN 0.489 nan 8.270 nan 0.000 0.434 48 R N -0.150 120.273 120.500 -0.128 0.000 2.096 48 R HA -0.034 4.311 4.340 0.008 0.000 0.235 48 R C 2.441 178.730 176.300 -0.017 0.000 1.127 48 R CA 1.687 57.723 56.100 -0.107 0.000 0.968 48 R CB -0.106 30.093 30.300 -0.168 0.000 0.861 48 R HN 0.241 nan 8.270 nan 0.000 0.440 49 S N 0.058 115.759 115.700 0.003 0.000 2.368 49 S HA -0.120 4.355 4.470 0.008 0.000 0.224 49 S C 2.044 176.684 174.600 0.068 0.000 1.029 49 S CA 1.882 60.189 58.200 0.179 0.000 0.988 49 S CB -0.261 62.996 63.200 0.095 0.000 0.838 49 S HN 0.561 nan 8.310 nan 0.000 0.462 50 T N -0.211 114.296 114.554 -0.077 0.000 3.085 50 T HA 0.099 4.454 4.350 0.008 0.000 0.263 50 T C 1.262 175.790 174.700 -0.287 0.000 1.127 50 T CA 0.556 62.530 62.100 -0.209 0.000 1.103 50 T CB -0.136 68.588 68.868 -0.240 0.000 0.921 50 T HN 0.387 nan 8.240 nan 0.000 0.510 51 Q N 0.337 120.045 119.800 -0.153 0.000 2.189 51 Q HA 0.386 4.731 4.340 0.008 0.000 0.223 51 Q C 0.908 176.907 176.000 -0.002 0.000 0.828 51 Q CA -0.042 55.729 55.803 -0.053 0.000 0.967 51 Q CB 1.052 29.804 28.738 0.023 0.000 1.139 51 Q HN 0.619 nan 8.270 nan 0.000 0.497 52 G N 2.353 111.136 108.800 -0.028 0.000 2.353 52 G HA2 -0.245 3.719 3.960 0.008 0.000 0.294 52 G HA3 -0.245 3.719 3.960 0.008 0.000 0.294 52 G C 0.295 175.214 174.900 0.031 0.000 1.077 52 G CA 0.689 45.785 45.100 -0.006 0.000 1.098 52 G HN 0.352 nan 8.290 nan 0.000 0.511 53 T N -3.575 110.994 114.554 0.025 0.000 3.442 53 T HA 0.468 4.823 4.350 0.008 0.000 0.295 53 T C 1.612 176.272 174.700 -0.067 0.000 1.007 53 T CA 0.597 62.682 62.100 -0.025 0.000 0.962 53 T CB 0.902 69.732 68.868 -0.063 0.000 1.187 53 T HN 0.391 nan 8.240 nan 0.000 0.490 54 V N 1.213 121.124 119.914 -0.006 0.000 2.488 54 V HA 0.061 4.186 4.120 0.008 0.000 0.246 54 V C 3.063 179.051 176.094 -0.176 0.000 1.046 54 V CA 1.862 64.061 62.300 -0.169 0.000 1.053 54 V CB -0.942 30.733 31.823 -0.247 0.000 0.679 54 V HN 0.719 nan 8.190 nan 0.000 0.458 55 A N -0.275 122.551 122.820 0.010 0.000 2.019 55 A HA -0.225 4.099 4.320 0.008 0.000 0.219 55 A C 2.092 179.661 177.584 -0.024 0.000 1.164 55 A CA 1.617 53.691 52.037 0.062 0.000 0.644 55 A CB -0.438 18.634 19.000 0.120 0.000 0.805 55 A HN 0.636 nan 8.150 nan 0.000 0.449 56 E N -0.434 119.723 120.200 -0.072 0.000 2.160 56 E HA -0.165 4.190 4.350 0.008 0.000 0.195 56 E C 1.834 178.340 176.600 -0.156 0.000 0.991 56 E CA 1.798 58.138 56.400 -0.100 0.000 0.810 56 E CB -0.227 29.398 29.700 -0.124 0.000 0.742 56 E HN 0.728 nan 8.360 nan 0.000 0.466 57 V N -2.940 116.822 119.914 -0.253 0.000 3.570 57 V HA 0.124 4.249 4.120 0.008 0.000 0.257 57 V C 1.605 177.619 176.094 -0.132 0.000 1.272 57 V CA 0.197 62.312 62.300 -0.308 0.000 1.079 57 V CB -0.002 31.326 31.823 -0.825 0.000 0.829 57 V HN 0.097 nan 8.190 nan 0.000 0.454 58 L N 1.238 122.378 121.223 -0.138 0.000 2.638 58 L HA 0.731 5.076 4.340 0.008 0.000 0.232 58 L C 1.233 178.178 176.870 0.124 0.000 1.099 58 L CA 0.655 55.475 54.840 -0.032 0.000 0.883 58 L CB 0.014 41.885 42.059 -0.314 0.000 1.136 58 L HN 0.644 nan 8.230 nan 0.000 0.492 59 G N 1.661 110.526 108.800 0.108 0.000 2.549 59 G HA2 -0.234 3.731 3.960 0.008 0.000 0.404 59 G HA3 -0.234 3.731 3.960 0.008 0.000 0.404 59 G C 0.444 175.450 174.900 0.176 0.000 1.292 59 G CA -0.021 45.159 45.100 0.133 0.000 0.935 59 G HN 0.251 nan 8.290 nan 0.000 0.512 60 K N -0.758 119.709 120.400 0.111 0.000 2.152 60 K HA -0.092 4.233 4.320 0.008 0.000 0.206 60 K C 1.332 177.961 176.600 0.049 0.000 1.048 60 K CA 2.149 58.482 56.287 0.076 0.000 0.933 60 K CB -0.131 32.394 32.500 0.041 0.000 0.721 60 K HN 0.319 nan 8.250 nan 0.000 0.447 61 D N 0.343 120.752 120.400 0.014 0.000 2.351 61 D HA -0.107 4.538 4.640 0.008 0.000 0.216 61 D C 0.614 176.662 176.300 -0.420 0.000 0.968 61 D CA 0.912 54.793 54.000 -0.197 0.000 0.899 61 D CB -0.089 40.526 40.800 -0.308 0.000 0.907 61 D HN 0.321 nan 8.370 nan 0.000 0.514 62 F N -0.602 119.357 119.950 0.016 0.000 2.639 62 F HA 0.115 4.644 4.527 0.004 0.000 0.302 62 F C 1.862 177.731 175.800 0.115 0.000 1.097 62 F CA -0.221 57.806 58.000 0.045 0.000 1.294 62 F CB 0.270 39.255 39.000 -0.024 0.000 1.027 62 F HN -0.223 nan 8.300 nan 0.000 0.550 63 V N 0.464 120.481 119.914 0.173 0.000 2.270 63 V HA -0.314 3.811 4.120 0.008 0.000 0.245 63 V C 2.588 178.749 176.094 0.112 0.000 1.043 63 V CA 2.189 64.566 62.300 0.127 0.000 1.014 63 V CB -0.400 31.464 31.823 0.068 0.000 0.645 63 V HN 0.303 nan 8.190 nan 0.000 0.447 64 K N 0.008 120.460 120.400 0.086 0.000 2.032 64 K HA -0.254 4.071 4.320 0.008 0.000 0.209 64 K C 2.102 178.758 176.600 0.092 0.000 1.048 64 K CA 2.200 58.524 56.287 0.062 0.000 0.927 64 K CB -0.497 32.025 32.500 0.035 0.000 0.712 64 K HN 0.373 nan 8.250 nan 0.000 0.441 65 F N 1.908 121.864 119.950 0.010 0.000 2.102 65 F HA -0.212 4.320 4.527 0.009 0.000 0.298 65 F C 1.580 177.403 175.800 0.039 0.000 1.105 65 F CA 1.942 59.962 58.000 0.033 0.000 1.239 65 F CB -0.305 38.756 39.000 0.101 0.000 0.991 65 F HN 0.133 nan 8.300 nan 0.000 0.474 66 D N 0.613 121.121 120.400 0.180 0.000 2.144 66 D HA -0.159 4.486 4.640 0.008 0.000 0.199 66 D C 2.159 178.403 176.300 -0.094 0.000 0.984 66 D CA 1.363 55.363 54.000 -0.001 0.000 0.834 66 D CB -0.272 40.607 40.800 0.131 0.000 0.955 66 D HN 0.408 nan 8.370 nan 0.000 0.465 67 K N 0.498 120.874 120.400 -0.041 0.000 2.057 67 K HA -0.110 4.215 4.320 0.008 0.000 0.207 67 K C 1.506 178.057 176.600 -0.083 0.000 1.049 67 K CA 1.004 57.264 56.287 -0.045 0.000 0.931 67 K CB 0.010 32.499 32.500 -0.018 0.000 0.714 67 K HN 0.096 nan 8.250 nan 0.000 0.440 68 D N 0.965 121.288 120.400 -0.128 0.000 2.178 68 D HA -0.098 4.547 4.640 0.008 0.000 0.202 68 D C 1.895 178.072 176.300 -0.204 0.000 0.974 68 D CA 0.785 54.699 54.000 -0.144 0.000 0.841 68 D CB -0.007 40.705 40.800 -0.146 0.000 0.953 68 D HN 0.086 nan 8.370 nan 0.000 0.478 69 I N 0.992 121.353 120.570 -0.348 0.000 2.202 69 I HA -0.159 4.016 4.170 0.008 0.000 0.242 69 I C 2.303 178.394 176.117 -0.042 0.000 1.091 69 I CA 0.961 62.079 61.300 -0.303 0.000 1.368 69 I CB -0.614 37.109 38.000 -0.462 0.000 1.058 69 I HN 0.006 nan 8.210 nan 0.000 0.410 70 R N 0.247 120.744 120.500 -0.004 0.000 2.092 70 R HA -0.086 4.259 4.340 0.008 0.000 0.231 70 R C 2.278 178.609 176.300 0.051 0.000 1.119 70 R CA 0.757 56.912 56.100 0.092 0.000 0.970 70 R CB -0.300 29.994 30.300 -0.009 0.000 0.864 70 R HN 0.327 nan 8.270 nan 0.000 0.440 71 R N 0.468 120.978 120.500 0.018 0.000 2.237 71 R HA -0.041 4.304 4.340 0.008 0.000 0.219 71 R C 1.478 177.827 176.300 0.082 0.000 1.080 71 R CA 0.751 56.873 56.100 0.037 0.000 0.995 71 R CB -0.178 30.130 30.300 0.012 0.000 0.875 71 R HN 0.335 nan 8.270 nan 0.000 0.462 72 N N -0.381 118.375 118.700 0.093 0.000 2.336 72 N HA -0.041 4.704 4.740 0.008 0.000 0.189 72 N C -0.907 174.740 175.510 0.229 0.000 1.113 72 N CA -0.005 53.107 53.050 0.104 0.000 0.858 72 N CB 0.445 38.936 38.487 0.008 0.000 0.970 72 N HN 0.053 nan 8.380 nan 0.000 0.471 73 Y N -2.896 117.425 120.300 0.035 0.000 2.728 73 Y HA 0.485 5.041 4.550 0.010 0.000 0.330 73 Y C -1.948 174.055 175.900 0.171 0.000 1.234 73 Y CA -1.829 56.324 58.100 0.088 0.000 1.070 73 Y CB 0.312 38.792 38.460 0.033 0.000 1.300 73 Y HN -0.118 nan 8.280 nan 0.000 0.467 74 W N 5.191 126.367 121.300 -0.206 0.000 2.492 74 W HA 0.332 4.996 4.660 0.008 0.000 0.287 74 W C -2.315 174.021 176.519 -0.306 0.000 1.008 74 W CA -2.178 54.993 57.345 -0.290 0.000 1.557 74 W CB 1.753 31.152 29.460 -0.102 0.000 1.419 74 W HN 0.534 nan 8.180 nan 0.000 0.408 75 P HA -0.246 nan 4.420 nan 0.000 0.216 75 P C 1.092 178.328 177.300 -0.107 0.000 1.154 75 P CA 1.818 64.722 63.100 -0.326 0.000 0.865 75 P CB 0.381 31.843 31.700 -0.397 0.000 0.789 76 D N -0.057 120.203 120.400 -0.235 0.000 2.149 76 D HA -0.131 4.514 4.640 0.008 0.000 0.198 76 D C 2.099 178.475 176.300 0.126 0.000 0.990 76 D CA 1.639 55.611 54.000 -0.047 0.000 0.839 76 D CB -0.851 39.950 40.800 0.002 0.000 0.948 76 D HN 0.162 nan 8.370 nan 0.000 0.460 77 A N 0.926 123.910 122.820 0.274 0.000 1.933 77 A HA -0.144 4.181 4.320 0.008 0.000 0.218 77 A C 2.156 179.855 177.584 0.191 0.000 1.175 77 A CA 0.790 52.968 52.037 0.235 0.000 0.628 77 A CB -0.412 18.748 19.000 0.268 0.000 0.814 77 A HN 0.112 nan 8.150 nan 0.000 0.444 78 I N -0.245 120.467 120.570 0.237 0.000 2.252 78 I HA -0.187 3.988 4.170 0.008 0.000 0.245 78 I C 2.523 178.784 176.117 0.240 0.000 1.102 78 I CA 1.319 62.774 61.300 0.259 0.000 1.385 78 I CB -1.313 36.909 38.000 0.370 0.000 1.064 78 I HN 0.364 nan 8.210 nan 0.000 0.414 79 R N 0.676 121.314 120.500 0.228 0.000 2.091 79 R HA -0.148 4.197 4.340 0.008 0.000 0.238 79 R C 2.309 178.666 176.300 0.096 0.000 1.136 79 R CA 1.640 57.821 56.100 0.136 0.000 0.959 79 R CB -0.342 29.948 30.300 -0.016 0.000 0.856 79 R HN 0.371 nan 8.270 nan 0.000 0.437 80 A N 0.862 123.736 122.820 0.090 0.000 1.968 80 A HA -0.173 4.152 4.320 0.008 0.000 0.217 80 A C 2.000 179.627 177.584 0.071 0.000 1.169 80 A CA 0.995 53.074 52.037 0.070 0.000 0.638 80 A CB -0.242 18.800 19.000 0.070 0.000 0.812 80 A HN 0.323 nan 8.150 nan 0.000 0.446 81 Q N -0.532 119.320 119.800 0.087 0.000 2.124 81 Q HA -0.091 4.254 4.340 0.008 0.000 0.202 81 Q C 1.934 177.973 176.000 0.065 0.000 0.977 81 Q CA 1.500 57.347 55.803 0.073 0.000 0.850 81 Q CB -0.298 28.491 28.738 0.084 0.000 0.901 81 Q HN 0.740 nan 8.270 nan 0.000 0.429 82 I N 0.504 121.124 120.570 0.083 0.000 2.252 82 I HA -0.245 3.930 4.170 0.008 0.000 0.245 82 I C 2.335 178.487 176.117 0.059 0.000 1.102 82 I CA 0.896 62.240 61.300 0.073 0.000 1.385 82 I CB -0.325 37.739 38.000 0.107 0.000 1.064 82 I HN 0.142 nan 8.210 nan 0.000 0.414 83 A N 0.567 123.421 122.820 0.057 0.000 2.019 83 A HA -0.098 4.227 4.320 0.008 0.000 0.219 83 A C 2.336 179.942 177.584 0.036 0.000 1.164 83 A CA 1.722 53.785 52.037 0.043 0.000 0.644 83 A CB -0.632 18.390 19.000 0.037 0.000 0.805 83 A HN 0.440 nan 8.150 nan 0.000 0.449 84 A N -0.821 122.021 122.820 0.036 0.000 2.251 84 A HA 0.444 4.769 4.320 0.008 0.000 0.209 84 A C 0.840 178.439 177.584 0.026 0.000 1.187 84 A CA -0.264 51.791 52.037 0.030 0.000 0.823 84 A CB -0.334 18.684 19.000 0.030 0.000 0.846 84 A HN 0.435 nan 8.150 nan 0.000 0.486 85 L N 1.388 122.627 121.223 0.027 0.000 2.439 85 L HA 0.169 4.514 4.340 0.008 0.000 0.269 85 L C 1.234 178.118 176.870 0.022 0.000 1.179 85 L CA -0.351 54.501 54.840 0.020 0.000 0.828 85 L CB 0.724 42.792 42.059 0.015 0.000 1.106 85 L HN 0.428 nan 8.230 nan 0.000 0.467 86 S N 1.809 117.520 115.700 0.020 0.000 2.589 86 S HA 0.158 4.633 4.470 0.008 0.000 0.265 86 S C -1.831 172.787 174.600 0.030 0.000 1.342 86 S CA -1.004 57.210 58.200 0.023 0.000 1.005 86 S CB 0.671 63.884 63.200 0.022 0.000 0.909 86 S HN 0.447 nan 8.310 nan 0.000 0.555 87 P HA -0.028 nan 4.420 nan 0.000 0.217 87 P C 1.461 178.797 177.300 0.059 0.000 1.150 87 P CA 0.879 64.006 63.100 0.044 0.000 0.832 87 P CB 0.023 31.745 31.700 0.037 0.000 0.787 88 E N -0.117 120.116 120.200 0.056 0.000 2.077 88 E HA -0.163 4.192 4.350 0.008 0.000 0.193 88 E C 1.590 178.219 176.600 0.048 0.000 0.989 88 E CA 1.162 57.603 56.400 0.069 0.000 0.800 88 E CB -0.747 28.990 29.700 0.061 0.000 0.746 88 E HN 0.263 nan 8.360 nan 0.000 0.452 89 D N -0.065 120.347 120.400 0.021 0.000 2.183 89 D HA -0.121 4.524 4.640 0.008 0.000 0.203 89 D C 1.886 178.171 176.300 -0.024 0.000 0.969 89 D CA 0.638 54.627 54.000 -0.019 0.000 0.842 89 D CB -0.178 40.607 40.800 -0.025 0.000 0.957 89 D HN 0.115 nan 8.370 nan 0.000 0.484 90 M N 0.524 120.135 119.600 0.019 0.000 2.229 90 M HA -0.030 4.455 4.480 0.008 0.000 0.264 90 M C 1.815 178.165 176.300 0.083 0.000 1.063 90 M CA 1.129 56.454 55.300 0.041 0.000 1.114 90 M CB -0.290 32.345 32.600 0.059 0.000 1.387 90 M HN -0.268 nan 8.290 nan 0.000 0.420 91 S N 0.319 116.092 115.700 0.122 0.000 2.419 91 S HA -0.045 4.430 4.470 0.008 0.000 0.233 91 S C 1.821 176.517 174.600 0.160 0.000 1.016 91 S CA 1.290 59.636 58.200 0.244 0.000 0.974 91 S CB -0.583 62.776 63.200 0.267 0.000 0.786 91 S HN 0.579 nan 8.310 nan 0.000 0.492 92 I N 1.055 121.593 120.570 -0.055 0.000 2.202 92 I HA -0.175 4.000 4.170 0.008 0.000 0.242 92 I C 1.922 177.888 176.117 -0.251 0.000 1.091 92 I CA 1.220 62.265 61.300 -0.426 0.000 1.368 92 I CB -0.287 37.276 38.000 -0.729 0.000 1.058 92 I HN 0.244 nan 8.210 nan 0.000 0.410 93 L N -0.234 120.906 121.223 -0.139 0.000 2.179 93 L HA -0.160 4.185 4.340 0.008 0.000 0.208 93 L C 2.557 179.477 176.870 0.083 0.000 1.096 93 L CA 0.813 55.619 54.840 -0.057 0.000 0.779 93 L CB -0.473 41.559 42.059 -0.044 0.000 0.922 93 L HN 0.248 nan 8.230 nan 0.000 0.443 94 Q N 0.590 120.477 119.800 0.144 0.000 2.049 94 Q HA -0.086 4.259 4.340 0.008 0.000 0.198 94 Q C 2.171 178.310 176.000 0.232 0.000 0.971 94 Q CA 1.849 57.803 55.803 0.251 0.000 0.833 94 Q CB -0.457 28.481 28.738 0.334 0.000 0.896 94 Q HN 0.345 nan 8.270 nan 0.000 0.434 95 G N -0.568 108.284 108.800 0.087 0.000 2.446 95 G HA2 -0.328 3.637 3.960 0.008 0.000 0.217 95 G HA3 -0.328 3.637 3.960 0.008 0.000 0.217 95 G C 1.267 176.064 174.900 -0.172 0.000 1.168 95 G CA 0.993 45.796 45.100 -0.495 0.000 0.771 95 G HN 0.476 nan 8.290 nan 0.000 0.551 96 Y N 1.950 122.195 120.300 -0.091 0.000 2.145 96 Y HA -0.031 4.524 4.550 0.007 0.000 0.286 96 Y C 2.996 178.808 175.900 -0.146 0.000 1.145 96 Y CA 1.488 59.519 58.100 -0.114 0.000 1.148 96 Y CB -0.483 37.907 38.460 -0.116 0.000 0.981 96 Y HN 0.253 nan 8.280 nan 0.000 0.507 97 A N -0.087 122.871 122.820 0.229 0.000 1.902 97 A HA -0.197 4.128 4.320 0.008 0.000 0.217 97 A C 1.933 179.560 177.584 0.072 0.000 1.181 97 A CA 2.037 54.200 52.037 0.210 0.000 0.623 97 A CB -0.833 18.332 19.000 0.276 0.000 0.818 97 A HN 0.519 nan 8.150 nan 0.000 0.443 98 D N -0.390 120.040 120.400 0.050 0.000 2.178 98 D HA -0.055 4.590 4.640 0.008 0.000 0.202 98 D C 2.049 178.146 176.300 -0.339 0.000 0.974 98 D CA 1.357 55.387 54.000 0.049 0.000 0.841 98 D CB -0.626 40.381 40.800 0.344 0.000 0.953 98 D HN 0.440 nan 8.370 nan 0.000 0.478 99 G N 0.601 108.970 108.800 -0.718 0.000 2.404 99 G HA2 -0.216 3.749 3.960 0.008 0.000 0.215 99 G HA3 -0.216 3.749 3.960 0.008 0.000 0.215 99 G C 1.671 176.292 174.900 -0.465 0.000 1.174 99 G CA 0.490 44.879 45.100 -1.185 0.000 0.780 99 G HN 0.176 nan 8.290 nan 0.000 0.537 100 M N 0.859 120.232 119.600 -0.378 0.000 2.082 100 M HA -0.127 4.358 4.480 0.008 0.000 0.258 100 M C 2.388 178.619 176.300 -0.116 0.000 1.069 100 M CA 1.411 56.534 55.300 -0.295 0.000 1.102 100 M CB -0.569 31.747 32.600 -0.473 0.000 1.336 100 M HN 0.125 nan 8.290 nan 0.000 0.404 101 N N 0.709 119.375 118.700 -0.057 0.000 2.223 101 N HA -0.086 4.659 4.740 0.008 0.000 0.185 101 N C 1.708 177.244 175.510 0.044 0.000 1.016 101 N CA 1.625 54.701 53.050 0.044 0.000 0.863 101 N CB -0.474 38.075 38.487 0.104 0.000 0.983 101 N HN 0.381 nan 8.380 nan 0.000 0.429 102 A N 0.575 123.417 122.820 0.038 0.000 1.877 102 A HA -0.153 4.172 4.320 0.008 0.000 0.216 102 A C 2.112 179.804 177.584 0.181 0.000 1.186 102 A CA 1.025 53.153 52.037 0.150 0.000 0.620 102 A CB -1.018 18.120 19.000 0.230 0.000 0.822 102 A HN 0.564 nan 8.150 nan 0.000 0.443 103 W N 0.368 121.639 121.300 -0.048 0.000 2.418 103 W HA -0.093 4.571 4.660 0.008 0.000 0.292 103 W C 1.747 178.191 176.519 -0.125 0.000 1.213 103 W CA 1.289 58.519 57.345 -0.192 0.000 1.283 103 W CB -0.100 29.064 29.460 -0.492 0.000 1.119 103 W HN 0.313 nan 8.180 nan 0.000 0.542 104 I N 0.932 121.453 120.570 -0.083 0.000 2.208 104 I HA -0.339 3.836 4.170 0.008 0.000 0.245 104 I C 1.975 177.975 176.117 -0.195 0.000 1.097 104 I CA 1.649 62.865 61.300 -0.140 0.000 1.363 104 I CB -0.667 37.331 38.000 -0.005 0.000 1.051 104 I HN -0.172 nan 8.210 nan 0.000 0.413 105 D N 1.077 121.403 120.400 -0.122 0.000 2.123 105 D HA -0.171 4.474 4.640 0.008 0.000 0.196 105 D C 2.177 178.360 176.300 -0.195 0.000 0.992 105 D CA 1.262 55.200 54.000 -0.104 0.000 0.833 105 D CB -0.169 40.616 40.800 -0.025 0.000 0.954 105 D HN 0.300 nan 8.370 nan 0.000 0.455 106 K N 0.204 120.412 120.400 -0.320 0.000 2.097 106 K HA -0.046 4.279 4.320 0.008 0.000 0.205 106 K C 2.143 178.438 176.600 -0.509 0.000 1.050 106 K CA 0.379 56.402 56.287 -0.440 0.000 0.938 106 K CB 0.017 32.120 32.500 -0.663 0.000 0.718 106 K HN -0.007 nan 8.250 nan 0.000 0.442 107 V N 2.256 121.800 119.914 -0.617 0.000 2.295 107 V HA -0.237 3.888 4.120 0.008 0.000 0.246 107 V C 1.610 177.540 176.094 -0.273 0.000 1.049 107 V CA 1.683 63.713 62.300 -0.450 0.000 1.024 107 V CB -0.403 31.185 31.823 -0.392 0.000 0.648 107 V HN 0.355 nan 8.190 nan 0.000 0.447 108 N N -0.403 118.159 118.700 -0.230 0.000 2.515 108 N HA -0.068 4.677 4.740 0.008 0.000 0.185 108 N C 1.680 177.118 175.510 -0.121 0.000 1.109 108 N CA 1.152 54.107 53.050 -0.158 0.000 0.903 108 N CB 0.061 38.473 38.487 -0.126 0.000 0.969 108 N HN 0.454 nan 8.380 nan 0.000 0.450 109 T N -0.002 114.472 114.554 -0.134 0.000 3.035 109 T HA 0.082 4.437 4.350 0.008 0.000 0.259 109 T C 0.343 174.987 174.700 -0.094 0.000 1.078 109 T CA 0.621 62.662 62.100 -0.099 0.000 1.132 109 T CB 0.099 68.907 68.868 -0.099 0.000 0.900 109 T HN 0.198 nan 8.240 nan 0.000 0.480 110 N N 1.017 119.645 118.700 -0.120 0.000 2.733 110 N HA 0.211 4.956 4.740 0.008 0.000 0.271 110 N C -2.247 173.207 175.510 -0.094 0.000 1.720 110 N CA -1.092 51.902 53.050 -0.094 0.000 0.803 110 N CB 1.864 40.294 38.487 -0.093 0.000 1.208 110 N HN 0.135 nan 8.380 nan 0.000 0.498 111 P HA -0.092 nan 4.420 nan 0.000 0.222 111 P C 0.378 177.654 177.300 -0.040 0.000 1.153 111 P CA 1.095 64.151 63.100 -0.073 0.000 0.798 111 P CB 0.479 32.135 31.700 -0.073 0.000 0.796 112 E N 0.423 120.604 120.200 -0.031 0.000 2.204 112 E HA -0.120 4.235 4.350 0.008 0.000 0.195 112 E C 1.799 178.394 176.600 -0.008 0.000 0.990 112 E CA 2.071 58.462 56.400 -0.016 0.000 0.821 112 E CB -1.452 28.240 29.700 -0.014 0.000 0.750 112 E HN 0.418 nan 8.360 nan 0.000 0.477 113 T N -2.801 111.747 114.554 -0.011 0.000 2.971 113 T HA 0.257 4.612 4.350 0.008 0.000 0.252 113 T C 1.483 176.195 174.700 0.020 0.000 1.022 113 T CA -0.219 61.886 62.100 0.007 0.000 0.980 113 T CB 0.001 68.877 68.868 0.014 0.000 1.044 113 T HN 0.060 nan 8.240 nan 0.000 0.501 114 L N 0.217 121.437 121.223 -0.006 0.000 2.638 114 L HA 0.505 4.850 4.340 0.008 0.000 0.232 114 L C 0.329 177.216 176.870 0.029 0.000 1.099 114 L CA -0.285 54.565 54.840 0.017 0.000 0.883 114 L CB 0.392 42.388 42.059 -0.104 0.000 1.136 114 L HN 0.236 nan 8.230 nan 0.000 0.492 115 L N 2.325 123.551 121.223 0.004 0.000 2.319 115 L HA 0.382 4.727 4.340 0.008 0.000 0.280 115 L C -2.129 174.817 176.870 0.127 0.000 1.099 115 L CA -1.391 53.465 54.840 0.027 0.000 0.828 115 L CB 0.281 42.329 42.059 -0.020 0.000 1.150 115 L HN -0.215 nan 8.230 nan 0.000 0.442 116 P HA -0.039 nan 4.420 nan 0.000 0.264 116 P C 0.081 177.453 177.300 0.119 0.000 1.183 116 P CA 0.131 63.359 63.100 0.213 0.000 0.763 116 P CB 0.461 32.345 31.700 0.305 0.000 0.807 117 K N 2.613 123.016 120.400 0.005 0.000 2.152 117 K HA -0.270 4.055 4.320 0.008 0.000 0.206 117 K C 1.506 178.016 176.600 -0.150 0.000 1.048 117 K CA 1.660 57.916 56.287 -0.052 0.000 0.933 117 K CB -0.014 32.448 32.500 -0.064 0.000 0.721 117 K HN 0.331 nan 8.250 nan 0.000 0.447 118 Q N -0.226 119.372 119.800 -0.337 0.000 2.135 118 Q HA -0.141 4.204 4.340 0.008 0.000 0.204 118 Q C 1.722 177.373 176.000 -0.581 0.000 0.981 118 Q CA 1.815 57.218 55.803 -0.667 0.000 0.856 118 Q CB -0.276 27.450 28.738 -1.687 0.000 0.902 118 Q HN 0.289 nan 8.270 nan 0.000 0.425 119 F N 0.474 120.246 119.950 -0.296 0.000 2.126 119 F HA -0.216 4.318 4.527 0.012 0.000 0.299 119 F C 1.721 177.446 175.800 -0.126 0.000 1.096 119 F CA 1.502 59.358 58.000 -0.240 0.000 1.255 119 F CB -0.448 38.420 39.000 -0.221 0.000 0.997 119 F HN 0.184 nan 8.300 nan 0.000 0.479 120 N N -1.149 117.582 118.700 0.052 0.000 2.216 120 N HA -0.128 4.617 4.740 0.008 0.000 0.183 120 N C 1.654 177.157 175.510 -0.012 0.000 1.017 120 N CA 1.531 54.598 53.050 0.029 0.000 0.861 120 N CB -0.235 38.253 38.487 0.001 0.000 0.986 120 N HN 0.132 nan 8.380 nan 0.000 0.428 121 T N 0.190 114.688 114.554 -0.093 0.000 2.708 121 T HA -0.085 4.270 4.350 0.008 0.000 0.266 121 T C 1.164 175.739 174.700 -0.208 0.000 1.037 121 T CA 1.169 63.135 62.100 -0.222 0.000 1.146 121 T CB -0.321 68.312 68.868 -0.392 0.000 0.865 121 T HN 0.186 nan 8.240 nan 0.000 0.435 122 F N 0.753 120.703 119.950 0.000 0.000 2.765 122 F HA 0.369 4.900 4.527 0.005 0.000 0.302 122 F C 1.704 177.688 175.800 0.307 0.000 1.111 122 F CA -0.065 58.041 58.000 0.177 0.000 1.359 122 F CB -0.067 39.137 39.000 0.340 0.000 1.097 122 F HN 0.295 nan 8.300 nan 0.000 0.577 123 G N 1.345 110.361 108.800 0.360 0.000 2.289 123 G HA2 -0.268 3.697 3.960 0.008 0.000 0.280 123 G HA3 -0.268 3.697 3.960 0.008 0.000 0.280 123 G C -0.319 174.858 174.900 0.461 0.000 1.089 123 G CA 0.271 45.562 45.100 0.318 0.000 0.939 123 G HN 0.483 nan 8.290 nan 0.000 0.499 124 F N -2.063 118.045 119.950 0.263 0.000 2.773 124 F HA 0.835 5.366 4.527 0.006 0.000 0.314 124 F C -0.366 175.633 175.800 0.332 0.000 1.160 124 F CA -0.787 57.363 58.000 0.249 0.000 0.920 124 F CB 0.841 39.980 39.000 0.231 0.000 1.323 124 F HN 0.635 nan 8.300 nan 0.000 0.457 125 T N -0.211 114.463 114.554 0.200 0.000 2.908 125 T HA 0.773 5.128 4.350 0.008 0.000 0.290 125 T C -3.121 171.532 174.700 -0.079 0.000 1.034 125 T CA -2.119 59.897 62.100 -0.140 0.000 1.010 125 T CB 2.030 70.836 68.868 -0.103 0.000 1.068 125 T HN 0.661 nan 8.240 nan 0.000 0.481 126 P HA 0.363 nan 4.420 nan 0.000 0.275 126 P C -0.760 176.538 177.300 -0.003 0.000 1.228 126 P CA -0.542 62.474 63.100 -0.140 0.000 0.786 126 P CB 0.919 32.417 31.700 -0.337 0.000 0.927 127 K N 1.830 122.287 120.400 0.096 0.000 2.258 127 K HA 0.435 4.760 4.320 0.008 0.000 0.236 127 K C 0.680 177.371 176.600 0.151 0.000 1.008 127 K CA -0.941 55.393 56.287 0.078 0.000 0.869 127 K CB 1.802 34.331 32.500 0.048 0.000 1.171 127 K HN 0.368 nan 8.250 nan 0.000 0.447 128 R N 0.092 120.680 120.500 0.146 0.000 2.726 128 R HA 0.136 4.481 4.340 0.008 0.000 0.272 128 R C -0.611 175.852 176.300 0.271 0.000 1.097 128 R CA 0.035 56.284 56.100 0.248 0.000 1.198 128 R CB 0.367 30.759 30.300 0.153 0.000 1.114 128 R HN 0.410 nan 8.270 nan 0.000 0.550 129 W N 0.329 121.668 121.300 0.065 0.000 2.719 129 W HA 0.281 4.944 4.660 0.006 0.000 0.352 129 W C -0.128 176.448 176.519 0.095 0.000 1.085 129 W CA -0.541 56.853 57.345 0.082 0.000 1.187 129 W CB 1.088 30.599 29.460 0.086 0.000 1.417 129 W HN 0.554 nan 8.180 nan 0.000 0.557 130 E N 0.845 121.207 120.200 0.270 0.000 2.378 130 E HA 0.533 4.888 4.350 0.008 0.000 0.265 130 E C -2.284 174.465 176.600 0.247 0.000 0.932 130 E CA -1.925 54.615 56.400 0.234 0.000 0.795 130 E CB 2.123 31.927 29.700 0.173 0.000 1.296 130 E HN -0.065 nan 8.360 nan 0.000 0.438 131 P HA -0.234 nan 4.420 nan 0.000 0.217 131 P C 0.989 178.382 177.300 0.155 0.000 1.158 131 P CA 1.407 64.603 63.100 0.161 0.000 0.887 131 P CB -0.087 31.696 31.700 0.139 0.000 0.792 132 F N 0.810 120.790 119.950 0.051 0.000 2.126 132 F HA -0.226 4.307 4.527 0.010 0.000 0.299 132 F C 1.650 177.467 175.800 0.029 0.000 1.096 132 F CA 1.769 59.789 58.000 0.035 0.000 1.255 132 F CB -0.695 38.318 39.000 0.021 0.000 0.997 132 F HN -0.133 nan 8.300 nan 0.000 0.479 133 D N 0.144 120.545 120.400 0.001 0.000 2.117 133 D HA -0.147 4.498 4.640 0.008 0.000 0.198 133 D C 2.573 178.869 176.300 -0.005 0.000 0.982 133 D CA 1.662 55.574 54.000 -0.148 0.000 0.828 133 D CB -0.663 40.006 40.800 -0.217 0.000 0.967 133 D HN 0.292 nan 8.370 nan 0.000 0.464 134 V N 1.748 121.751 119.914 0.149 0.000 2.295 134 V HA -0.227 3.898 4.120 0.008 0.000 0.246 134 V C 2.626 178.650 176.094 -0.118 0.000 1.049 134 V CA 1.807 64.123 62.300 0.026 0.000 1.024 134 V CB -0.865 30.886 31.823 -0.120 0.000 0.648 134 V HN 0.174 nan 8.190 nan 0.000 0.447 135 A N -0.618 122.123 122.820 -0.132 0.000 1.940 135 A HA -0.224 4.101 4.320 0.008 0.000 0.219 135 A C 2.191 179.701 177.584 -0.123 0.000 1.176 135 A CA 2.022 53.986 52.037 -0.120 0.000 0.631 135 A CB -0.460 18.483 19.000 -0.094 0.000 0.814 135 A HN 0.411 nan 8.150 nan 0.000 0.446 136 M N -0.435 118.984 119.600 -0.302 0.000 2.319 136 M HA 0.009 4.494 4.480 0.008 0.000 0.265 136 M C 1.885 178.063 176.300 -0.204 0.000 1.068 136 M CA 0.693 55.783 55.300 -0.349 0.000 1.118 136 M CB -0.979 31.232 32.600 -0.648 0.000 1.395 136 M HN 0.305 nan 8.290 nan 0.000 0.435 137 I N -0.416 120.095 120.570 -0.099 0.000 2.163 137 I HA -0.315 3.860 4.170 0.008 0.000 0.243 137 I C 2.407 178.516 176.117 -0.013 0.000 1.085 137 I CA 1.627 62.914 61.300 -0.020 0.000 1.347 137 I CB -1.321 36.722 38.000 0.072 0.000 1.044 137 I HN 0.190 nan 8.210 nan 0.000 0.408 138 F N 1.424 121.303 119.950 -0.118 0.000 2.074 138 F HA -0.136 4.397 4.527 0.011 0.000 0.293 138 F C 2.485 178.228 175.800 -0.094 0.000 1.116 138 F CA 1.449 59.398 58.000 -0.085 0.000 1.212 138 F CB -0.494 38.453 39.000 -0.088 0.000 0.998 138 F HN -0.209 nan 8.300 nan 0.000 0.471 139 V N 0.733 120.661 119.914 0.024 0.000 2.332 139 V HA -0.268 3.857 4.120 0.008 0.000 0.248 139 V C 2.639 178.563 176.094 -0.284 0.000 1.055 139 V CA 2.028 64.256 62.300 -0.120 0.000 1.038 139 V CB -1.702 30.102 31.823 -0.031 0.000 0.651 139 V HN 0.597 nan 8.190 nan 0.000 0.450 140 G N -0.755 107.867 108.800 -0.296 0.000 2.650 140 G HA2 -0.102 3.863 3.960 0.008 0.000 0.214 140 G HA3 -0.102 3.863 3.960 0.008 0.000 0.214 140 G C 1.504 176.194 174.900 -0.349 0.000 1.136 140 G CA 1.321 46.210 45.100 -0.353 0.000 0.789 140 G HN 0.607 nan 8.290 nan 0.000 0.536 141 T N -2.561 111.784 114.554 -0.348 0.000 3.480 141 T HA 0.153 4.508 4.350 0.008 0.000 0.229 141 T C 2.241 176.637 174.700 -0.506 0.000 0.944 141 T CA 0.269 62.122 62.100 -0.411 0.000 1.388 141 T CB -0.239 68.534 68.868 -0.157 0.000 1.180 141 T HN -0.128 nan 8.240 nan 0.000 0.414 142 M N 2.195 121.588 119.600 -0.346 0.000 2.088 142 M HA 0.019 4.504 4.480 0.008 0.000 0.256 142 M C 2.591 178.718 176.300 -0.287 0.000 1.071 142 M CA 2.243 57.391 55.300 -0.254 0.000 1.097 142 M CB -1.676 30.466 32.600 -0.762 0.000 1.315 142 M HN 0.620 nan 8.290 nan 0.000 0.406 143 A N 0.105 122.674 122.820 -0.419 0.000 1.832 143 A HA -0.080 4.245 4.320 0.008 0.000 0.214 143 A C 1.810 179.284 177.584 -0.184 0.000 1.242 143 A CA 1.312 53.219 52.037 -0.217 0.000 0.603 143 A CB -0.815 18.100 19.000 -0.141 0.000 0.902 143 A HN 0.506 nan 8.150 nan 0.000 0.455 144 N N -0.484 118.084 118.700 -0.219 0.000 2.573 144 N HA -0.056 4.689 4.740 0.008 0.000 0.187 144 N C 1.460 176.824 175.510 -0.244 0.000 1.107 144 N CA 0.685 53.620 53.050 -0.193 0.000 0.918 144 N CB -0.075 38.282 38.487 -0.217 0.000 0.966 144 N HN 0.339 nan 8.380 nan 0.000 0.448 145 R N -0.807 119.475 120.500 -0.364 0.000 2.342 145 R HA 0.233 4.578 4.340 0.008 0.000 0.179 145 R C 1.251 177.309 176.300 -0.403 0.000 0.989 145 R CA 0.281 56.107 56.100 -0.458 0.000 1.125 145 R CB -0.708 29.147 30.300 -0.741 0.000 1.211 145 R HN 0.098 nan 8.270 nan 0.000 0.568 146 F N 0.671 120.558 119.950 -0.105 0.000 2.780 146 F HA 0.225 4.753 4.527 0.002 0.000 0.299 146 F C 1.502 177.259 175.800 -0.072 0.000 1.146 146 F CA 0.343 58.292 58.000 -0.084 0.000 1.428 146 F CB 0.009 38.953 39.000 -0.093 0.000 1.115 146 F HN -0.094 nan 8.300 nan 0.000 0.583 147 S N -0.928 114.799 115.700 0.045 0.000 2.843 147 S HA 0.120 4.595 4.470 0.008 0.000 0.249 147 S C -0.109 174.491 174.600 -0.000 0.000 1.047 147 S CA -0.297 57.919 58.200 0.028 0.000 1.042 147 S CB -0.363 62.849 63.200 0.019 0.000 0.936 147 S HN 0.160 nan 8.310 nan 0.000 0.531 148 D N 1.162 121.552 120.400 -0.015 0.000 2.957 148 D HA 0.364 5.009 4.640 0.008 0.000 0.352 148 D C -0.910 175.380 176.300 -0.017 0.000 1.352 148 D CA -0.012 53.974 54.000 -0.023 0.000 0.831 148 D CB 0.496 41.266 40.800 -0.051 0.000 1.147 148 D HN 0.099 nan 8.370 nan 0.000 0.467 149 S N -0.059 115.637 115.700 -0.007 0.000 2.449 149 S HA 0.669 5.144 4.470 0.008 0.000 0.310 149 S C -0.487 174.107 174.600 -0.009 0.000 1.096 149 S CA -0.581 57.614 58.200 -0.007 0.000 1.095 149 S CB 1.906 65.105 63.200 -0.002 0.000 1.007 149 S HN 0.207 nan 8.310 nan 0.000 0.474 150 T N 0.910 115.459 114.554 -0.009 0.000 2.956 150 T HA 0.512 4.867 4.350 0.008 0.000 0.312 150 T C -0.275 174.423 174.700 -0.004 0.000 1.151 150 T CA -0.553 61.543 62.100 -0.006 0.000 1.024 150 T CB 1.133 70.000 68.868 -0.002 0.000 1.140 150 T HN 0.510 nan 8.240 nan 0.000 0.473 151 S N 2.407 118.107 115.700 -0.000 0.000 2.941 151 S HA 0.284 4.759 4.470 0.008 0.000 0.251 151 S C 0.893 175.504 174.600 0.019 0.000 1.029 151 S CA -0.477 57.726 58.200 0.005 0.000 1.062 151 S CB 0.039 63.239 63.200 -0.000 0.000 0.977 151 S HN 0.771 nan 8.310 nan 0.000 0.552 152 E N 1.426 121.637 120.200 0.017 0.000 2.160 152 E HA -0.098 4.257 4.350 0.008 0.000 0.195 152 E C 1.279 177.889 176.600 0.017 0.000 0.991 152 E CA 1.584 57.999 56.400 0.025 0.000 0.810 152 E CB -0.349 29.360 29.700 0.015 0.000 0.742 152 E HN 0.660 nan 8.360 nan 0.000 0.466 153 I N 1.233 121.809 120.570 0.009 0.000 2.286 153 I HA -0.226 3.949 4.170 0.008 0.000 0.245 153 I C 1.861 177.983 176.117 0.009 0.000 1.104 153 I CA 0.855 62.157 61.300 0.003 0.000 1.397 153 I CB -0.140 37.860 38.000 0.001 0.000 1.072 153 I HN -0.007 nan 8.210 nan 0.000 0.417 154 D N 0.951 121.361 120.400 0.017 0.000 2.117 154 D HA -0.143 4.502 4.640 0.008 0.000 0.197 154 D C 1.869 178.200 176.300 0.052 0.000 0.987 154 D CA 1.095 55.110 54.000 0.026 0.000 0.829 154 D CB -0.445 40.369 40.800 0.023 0.000 0.961 154 D HN 0.293 nan 8.370 nan 0.000 0.460 155 N N 0.905 119.651 118.700 0.077 0.000 2.061 155 N HA -0.154 4.591 4.740 0.008 0.000 0.193 155 N C 1.889 177.438 175.510 0.064 0.000 1.030 155 N CA 0.426 53.576 53.050 0.166 0.000 0.856 155 N CB -0.621 38.005 38.487 0.233 0.000 1.023 155 N HN 0.178 nan 8.380 nan 0.000 0.424 156 L N 0.869 122.082 121.223 -0.017 0.000 2.083 156 L HA 0.020 4.365 4.340 0.008 0.000 0.209 156 L C 2.017 178.857 176.870 -0.051 0.000 1.083 156 L CA 1.459 56.249 54.840 -0.084 0.000 0.752 156 L CB -0.903 41.118 42.059 -0.063 0.000 0.899 156 L HN 0.156 nan 8.230 nan 0.000 0.433 157 A N -0.688 122.126 122.820 -0.009 0.000 1.933 157 A HA -0.175 4.150 4.320 0.008 0.000 0.218 157 A C 2.220 179.817 177.584 0.022 0.000 1.175 157 A CA 1.760 53.798 52.037 0.002 0.000 0.628 157 A CB -0.919 18.086 19.000 0.009 0.000 0.814 157 A HN 0.506 nan 8.150 nan 0.000 0.444 158 L N -0.695 120.564 121.223 0.061 0.000 2.056 158 L HA -0.084 4.260 4.340 0.008 0.000 0.207 158 L C 2.198 179.138 176.870 0.116 0.000 1.078 158 L CA 2.043 56.951 54.840 0.113 0.000 0.749 158 L CB -0.578 41.596 42.059 0.193 0.000 0.901 158 L HN 0.327 nan 8.230 nan 0.000 0.433 159 L N -0.759 120.476 121.223 0.021 0.000 2.046 159 L HA -0.167 4.178 4.340 0.008 0.000 0.208 159 L C 2.278 179.122 176.870 -0.043 0.000 1.077 159 L CA 2.489 57.259 54.840 -0.117 0.000 0.747 159 L CB -1.193 40.553 42.059 -0.523 0.000 0.896 159 L HN 0.365 nan 8.230 nan 0.000 0.432 160 T N -0.013 114.516 114.554 -0.042 0.000 2.708 160 T HA -0.157 4.198 4.350 0.008 0.000 0.266 160 T C 1.889 176.593 174.700 0.007 0.000 1.037 160 T CA 1.465 63.553 62.100 -0.021 0.000 1.146 160 T CB -0.587 68.267 68.868 -0.023 0.000 0.865 160 T HN 0.534 nan 8.240 nan 0.000 0.435 161 A N 0.844 123.677 122.820 0.021 0.000 1.969 161 A HA 0.106 4.431 4.320 0.008 0.000 0.218 161 A C 2.280 179.893 177.584 0.049 0.000 1.169 161 A CA 0.945 52.997 52.037 0.025 0.000 0.635 161 A CB -0.709 18.307 19.000 0.027 0.000 0.810 161 A HN 0.466 nan 8.150 nan 0.000 0.445 162 L N -0.790 120.496 121.223 0.105 0.000 2.056 162 L HA -0.157 4.188 4.340 0.008 0.000 0.207 162 L C 2.525 179.512 176.870 0.196 0.000 1.078 162 L CA 1.491 56.456 54.840 0.208 0.000 0.749 162 L CB -0.350 41.866 42.059 0.262 0.000 0.901 162 L HN 0.320 nan 8.230 nan 0.000 0.433 163 K N -0.351 120.113 120.400 0.107 0.000 2.148 163 K HA -0.142 4.183 4.320 0.008 0.000 0.204 163 K C 1.643 178.272 176.600 0.048 0.000 1.050 163 K CA 1.100 57.435 56.287 0.080 0.000 0.942 163 K CB -0.096 32.424 32.500 0.034 0.000 0.724 163 K HN 0.262 nan 8.250 nan 0.000 0.446 164 D N 0.840 121.252 120.400 0.020 0.000 2.144 164 D HA -0.145 4.500 4.640 0.008 0.000 0.200 164 D C 1.806 178.078 176.300 -0.047 0.000 0.978 164 D CA 1.146 55.139 54.000 -0.010 0.000 0.833 164 D CB 0.140 40.929 40.800 -0.018 0.000 0.961 164 D HN 0.158 nan 8.370 nan 0.000 0.470 165 K N -0.504 119.839 120.400 -0.095 0.000 2.076 165 K HA -0.101 4.224 4.320 0.008 0.000 0.204 165 K C 1.209 177.608 176.600 -0.335 0.000 1.051 165 K CA 0.837 56.955 56.287 -0.282 0.000 0.949 165 K CB 0.128 32.340 32.500 -0.480 0.000 0.726 165 K HN 0.132 nan 8.250 nan 0.000 0.443 166 Y N -0.309 120.003 120.300 0.020 0.000 2.467 166 Y HA 0.305 4.860 4.550 0.007 0.000 0.250 166 Y C 0.655 176.567 175.900 0.019 0.000 1.155 166 Y CA 0.225 58.338 58.100 0.022 0.000 1.249 166 Y CB 1.334 39.812 38.460 0.030 0.000 1.146 166 Y HN 0.270 nan 8.280 nan 0.000 0.524 167 G N -0.405 108.475 108.800 0.133 0.000 2.663 167 G HA2 -0.175 3.790 3.960 0.008 0.000 0.686 167 G HA3 -0.175 3.790 3.960 0.008 0.000 0.686 167 G C 0.386 175.336 174.900 0.085 0.000 1.288 167 G CA -0.548 44.604 45.100 0.086 0.000 0.836 167 G HN -0.074 nan 8.290 nan 0.000 0.584 168 V N 0.432 120.378 119.914 0.053 0.000 2.233 168 V HA -0.160 3.965 4.120 0.008 0.000 0.247 168 V C 3.052 179.174 176.094 0.045 0.000 1.050 168 V CA 3.254 65.579 62.300 0.040 0.000 1.010 168 V CB -0.891 30.947 31.823 0.024 0.000 0.637 168 V HN 1.179 nan 8.190 nan 0.000 0.444 169 S N -1.131 114.596 115.700 0.044 0.000 2.368 169 S HA -0.268 4.207 4.470 0.008 0.000 0.224 169 S C 2.114 176.741 174.600 0.046 0.000 1.029 169 S CA 2.061 60.285 58.200 0.040 0.000 0.988 169 S CB -0.224 62.995 63.200 0.033 0.000 0.838 169 S HN 0.682 nan 8.310 nan 0.000 0.462 170 Q N -0.041 119.793 119.800 0.057 0.000 2.187 170 Q HA 0.034 4.378 4.340 0.008 0.000 0.199 170 Q C 2.102 178.123 176.000 0.034 0.000 0.957 170 Q CA 1.306 57.128 55.803 0.031 0.000 0.857 170 Q CB -0.748 28.019 28.738 0.048 0.000 0.929 170 Q HN 0.618 nan 8.270 nan 0.000 0.453 171 G N 1.300 110.174 108.800 0.123 0.000 2.446 171 G HA2 -0.338 3.627 3.960 0.008 0.000 0.217 171 G HA3 -0.338 3.627 3.960 0.008 0.000 0.217 171 G C 1.334 176.308 174.900 0.122 0.000 1.168 171 G CA 1.153 46.351 45.100 0.163 0.000 0.771 171 G HN 0.415 nan 8.290 nan 0.000 0.551 172 M N 1.229 120.881 119.600 0.088 0.000 2.175 172 M HA 0.243 4.728 4.480 0.008 0.000 0.264 172 M C 2.589 178.972 176.300 0.137 0.000 1.063 172 M CA 1.697 57.057 55.300 0.101 0.000 1.119 172 M CB -0.190 32.443 32.600 0.054 0.000 1.377 172 M HN 0.219 nan 8.290 nan 0.000 0.415 173 A N -1.119 121.748 122.820 0.078 0.000 1.968 173 A HA -0.022 4.303 4.320 0.008 0.000 0.217 173 A C 2.070 179.678 177.584 0.039 0.000 1.169 173 A CA 1.569 53.641 52.037 0.058 0.000 0.638 173 A CB -0.991 18.019 19.000 0.017 0.000 0.812 173 A HN 0.365 nan 8.150 nan 0.000 0.446 174 V N -1.287 118.624 119.914 -0.004 0.000 2.427 174 V HA -0.196 3.929 4.120 0.008 0.000 0.248 174 V C 2.216 178.347 176.094 0.061 0.000 1.051 174 V CA 1.833 64.103 62.300 -0.049 0.000 1.048 174 V CB -0.947 30.752 31.823 -0.207 0.000 0.666 174 V HN 0.626 nan 8.190 nan 0.000 0.456 175 F N 1.836 121.782 119.950 -0.007 0.000 2.171 175 F HA -0.158 4.375 4.527 0.009 0.000 0.300 175 F C 2.198 178.006 175.800 0.012 0.000 1.090 175 F CA 1.651 59.653 58.000 0.004 0.000 1.293 175 F CB -0.242 38.766 39.000 0.012 0.000 1.013 175 F HN 0.187 nan 8.300 nan 0.000 0.486 176 N N 0.228 119.011 118.700 0.139 0.000 2.459 176 N HA -0.149 4.595 4.740 0.008 0.000 0.181 176 N C 1.729 177.293 175.510 0.090 0.000 1.046 176 N CA 0.781 53.888 53.050 0.094 0.000 0.904 176 N CB -0.309 38.266 38.487 0.146 0.000 0.964 176 N HN 0.561 nan 8.380 nan 0.000 0.444 177 Q N 0.121 119.952 119.800 0.051 0.000 2.212 177 Q HA 0.113 4.458 4.340 0.008 0.000 0.199 177 Q C 1.645 177.688 176.000 0.071 0.000 0.950 177 Q CA 0.489 56.355 55.803 0.104 0.000 0.863 177 Q CB 0.281 29.041 28.738 0.038 0.000 0.944 177 Q HN 0.282 nan 8.270 nan 0.000 0.465 178 L N -0.169 120.981 121.223 -0.122 0.000 2.249 178 L HA 0.118 4.463 4.340 0.008 0.000 0.207 178 L C 0.903 177.453 176.870 -0.534 0.000 1.090 178 L CA 0.494 55.176 54.840 -0.264 0.000 0.802 178 L CB 0.379 42.300 42.059 -0.229 0.000 0.947 178 L HN -0.096 nan 8.230 nan 0.000 0.453 179 K N 0.712 120.736 120.400 -0.626 0.000 3.029 179 K HA 0.143 4.468 4.320 0.008 0.000 0.169 179 K C -1.052 175.225 176.600 -0.538 0.000 1.090 179 K CA -0.719 55.108 56.287 -0.767 0.000 0.883 179 K CB -0.170 31.777 32.500 -0.922 0.000 1.080 179 K HN 0.074 nan 8.250 nan 0.000 0.613 180 W N 2.087 123.271 121.300 -0.193 0.000 2.148 180 W HA 0.174 4.840 4.660 0.009 0.000 0.347 180 W C 0.948 177.416 176.519 -0.084 0.000 1.288 180 W CA -1.013 56.266 57.345 -0.111 0.000 1.252 180 W CB 0.023 29.440 29.460 -0.072 0.000 1.156 180 W HN 0.218 nan 8.180 nan 0.000 0.580 181 L N 2.848 124.215 121.223 0.239 0.000 2.023 181 L HA 0.095 4.439 4.340 0.008 0.000 0.205 181 L C 0.658 177.647 176.870 0.199 0.000 1.073 181 L CA 1.834 56.762 54.840 0.148 0.000 0.745 181 L CB -0.789 41.355 42.059 0.142 0.000 0.900 181 L HN 0.494 nan 8.230 nan 0.000 0.435 182 V N -2.388 117.665 119.914 0.232 0.000 3.007 182 V HA 0.519 4.644 4.120 0.008 0.000 0.311 182 V C -0.947 175.126 176.094 -0.035 0.000 1.120 182 V CA -0.803 61.588 62.300 0.152 0.000 0.980 182 V CB 1.534 33.417 31.823 0.101 0.000 1.033 182 V HN 0.392 nan 8.190 nan 0.000 0.429 183 N N 2.847 121.424 118.700 -0.205 0.000 2.519 183 N HA 0.557 5.302 4.740 0.008 0.000 0.286 183 N C -2.084 173.280 175.510 -0.244 0.000 1.079 183 N CA -1.509 51.246 53.050 -0.493 0.000 0.878 183 N CB 2.702 40.518 38.487 -1.119 0.000 1.375 183 N HN 0.588 nan 8.380 nan 0.000 0.514 184 P HA -0.097 nan 4.420 nan 0.000 0.222 184 P C 0.877 178.112 177.300 -0.108 0.000 1.147 184 P CA 0.882 63.920 63.100 -0.103 0.000 0.790 184 P CB 0.138 31.792 31.700 -0.076 0.000 0.780 185 S N -1.404 114.201 115.700 -0.159 0.000 2.593 185 S HA 0.294 4.769 4.470 0.008 0.000 0.217 185 S C 1.083 175.627 174.600 -0.094 0.000 0.966 185 S CA -0.232 57.897 58.200 -0.118 0.000 0.914 185 S CB -0.837 62.282 63.200 -0.134 0.000 0.776 185 S HN 0.172 nan 8.310 nan 0.000 0.523 186 A N 3.204 125.969 122.820 -0.093 0.000 2.546 186 A HA 0.455 4.780 4.320 0.008 0.000 0.243 186 A C -2.220 175.354 177.584 -0.018 0.000 1.063 186 A CA -1.029 50.987 52.037 -0.036 0.000 0.757 186 A CB -0.601 18.398 19.000 -0.002 0.000 0.991 186 A HN 0.348 nan 8.150 nan 0.000 0.503 187 P HA 0.217 nan 4.420 nan 0.000 0.266 187 P C -0.070 177.231 177.300 0.001 0.000 1.215 187 P CA 0.329 63.426 63.100 -0.004 0.000 0.763 187 P CB 0.562 32.261 31.700 -0.001 0.000 0.806 188 T N -0.941 113.613 114.554 0.000 0.000 2.855 188 T HA 0.263 4.618 4.350 0.008 0.000 0.281 188 T C 1.196 175.899 174.700 0.004 0.000 1.007 188 T CA -0.575 61.527 62.100 0.003 0.000 1.009 188 T CB 1.035 69.906 68.868 0.006 0.000 0.983 188 T HN 0.128 nan 8.240 nan 0.000 0.455 189 T N 1.955 116.510 114.554 0.003 0.000 2.803 189 T HA 0.041 4.396 4.350 0.008 0.000 0.269 189 T C 0.744 175.449 174.700 0.008 0.000 1.052 189 T CA 1.099 63.201 62.100 0.004 0.000 1.136 189 T CB -0.438 68.431 68.868 0.002 0.000 0.864 189 T HN 0.575 nan 8.240 nan 0.000 0.467 190 I N 1.275 121.852 120.570 0.012 0.000 2.336 190 I HA 0.452 4.627 4.170 0.008 0.000 0.292 190 I C 0.339 176.466 176.117 0.017 0.000 0.991 190 I CA -1.049 60.261 61.300 0.017 0.000 1.227 190 I CB 1.339 39.354 38.000 0.026 0.000 1.366 190 I HN 0.040 nan 8.210 nan 0.000 0.466 191 A N 5.507 128.336 122.820 0.014 0.000 2.445 191 A HA 0.252 4.577 4.320 0.008 0.000 0.242 191 A C 1.317 178.910 177.584 0.016 0.000 1.075 191 A CA -0.448 51.596 52.037 0.012 0.000 0.777 191 A CB 0.456 19.462 19.000 0.009 0.000 1.013 191 A HN 0.673 nan 8.150 nan 0.000 0.493 192 V N 1.613 121.535 119.914 0.014 0.000 2.380 192 V HA -0.314 3.811 4.120 0.008 0.000 0.251 192 V C 2.333 178.437 176.094 0.016 0.000 1.063 192 V CA 2.519 64.830 62.300 0.017 0.000 1.055 192 V CB -1.372 30.457 31.823 0.011 0.000 0.657 192 V HN 0.947 nan 8.190 nan 0.000 0.455 193 Q N 0.072 119.879 119.800 0.012 0.000 2.226 193 Q HA -0.166 4.179 4.340 0.008 0.000 0.204 193 Q C 2.268 178.276 176.000 0.014 0.000 0.975 193 Q CA 1.518 57.328 55.803 0.011 0.000 0.866 193 Q CB -0.286 28.456 28.738 0.008 0.000 0.915 193 Q HN 0.679 nan 8.270 nan 0.000 0.440 194 E N 0.292 120.502 120.200 0.017 0.000 2.046 194 E HA -0.017 4.338 4.350 0.008 0.000 0.190 194 E C 0.564 177.178 176.600 0.024 0.000 0.982 194 E CA 1.278 57.690 56.400 0.019 0.000 0.800 194 E CB 0.149 29.862 29.700 0.021 0.000 0.756 194 E HN 0.361 nan 8.360 nan 0.000 0.449 195 S N 0.202 115.921 115.700 0.031 0.000 2.688 195 S HA 0.308 4.783 4.470 0.008 0.000 0.269 195 S C -1.233 173.400 174.600 0.055 0.000 1.060 195 S CA -1.149 57.075 58.200 0.040 0.000 0.844 195 S CB 1.168 64.396 63.200 0.047 0.000 1.095 195 S HN 0.252 nan 8.310 nan 0.000 0.466 196 N N -0.086 118.655 118.700 0.068 0.000 2.416 196 N HA 0.366 5.111 4.740 0.008 0.000 0.276 196 N C -1.806 173.794 175.510 0.150 0.000 1.261 196 N CA -0.598 52.511 53.050 0.099 0.000 0.790 196 N CB 1.287 39.818 38.487 0.073 0.000 1.554 196 N HN 0.677 nan 8.380 nan 0.000 0.481 197 Y N 1.862 122.188 120.300 0.044 0.000 2.442 197 Y HA 0.255 4.811 4.550 0.010 0.000 0.330 197 Y C -1.229 174.700 175.900 0.048 0.000 1.129 197 Y CA -1.122 57.013 58.100 0.059 0.000 1.365 197 Y CB 0.827 39.344 38.460 0.096 0.000 1.233 197 Y HN 0.481 nan 8.280 nan 0.000 0.529 198 P HA 0.077 nan 4.420 nan 0.000 0.251 198 P C -0.532 176.619 177.300 -0.248 0.000 1.223 198 P CA 0.601 63.581 63.100 -0.200 0.000 0.796 198 P CB 0.531 32.113 31.700 -0.198 0.000 1.068 199 L N 0.420 121.402 121.223 -0.402 0.000 2.357 199 L HA 0.364 4.709 4.340 0.008 0.000 0.273 199 L C 0.652 177.408 176.870 -0.189 0.000 1.080 199 L CA -0.730 53.904 54.840 -0.343 0.000 0.803 199 L CB 0.860 42.617 42.059 -0.504 0.000 1.174 199 L HN -0.293 nan 8.230 nan 0.000 0.443 200 K N 2.544 122.771 120.400 -0.289 0.000 2.221 200 K HA 0.563 4.888 4.320 0.008 0.000 0.258 200 K C -1.015 175.409 176.600 -0.294 0.000 0.944 200 K CA -0.402 55.804 56.287 -0.135 0.000 0.823 200 K CB 1.908 34.376 32.500 -0.054 0.000 1.113 200 K HN 0.181 nan 8.250 nan 0.000 0.431 201 F N 0.476 120.472 119.950 0.077 0.000 2.507 201 F HA 0.301 4.834 4.527 0.010 0.000 0.327 201 F C 1.248 177.087 175.800 0.064 0.000 1.068 201 F CA -0.867 57.178 58.000 0.074 0.000 0.965 201 F CB 1.004 40.059 39.000 0.092 0.000 1.192 201 F HN 0.410 nan 8.300 nan 0.000 0.476 202 N N 1.725 120.567 118.700 0.236 0.000 2.492 202 N HA 0.013 4.758 4.740 0.008 0.000 0.260 202 N C -0.441 175.177 175.510 0.180 0.000 1.215 202 N CA 0.206 53.352 53.050 0.161 0.000 0.923 202 N CB 0.773 39.331 38.487 0.117 0.000 1.092 202 N HN 0.853 nan 8.380 nan 0.000 0.448 203 Q N 0.906 120.792 119.800 0.142 0.000 2.088 203 Q HA 0.143 4.487 4.340 0.008 0.000 0.270 203 Q C -0.513 175.563 176.000 0.127 0.000 0.854 203 Q CA -0.305 55.589 55.803 0.152 0.000 1.104 203 Q CB -0.130 28.705 28.738 0.161 0.000 1.251 203 Q HN 0.691 nan 8.270 nan 0.000 0.436 204 Q N -0.220 119.634 119.800 0.090 0.000 2.063 204 Q HA 0.258 4.603 4.340 0.008 0.000 0.245 204 Q C -0.214 175.799 176.000 0.022 0.000 0.828 204 Q CA -0.465 55.372 55.803 0.058 0.000 1.089 204 Q CB 0.220 28.987 28.738 0.049 0.000 1.232 204 Q HN 0.205 nan 8.270 nan 0.000 0.445 205 N N 0.274 118.986 118.700 0.020 0.000 2.735 205 N HA -0.179 4.566 4.740 0.008 0.000 0.248 205 N C -0.506 175.004 175.510 0.001 0.000 1.083 205 N CA 1.022 54.065 53.050 -0.013 0.000 0.703 205 N CB -1.446 36.996 38.487 -0.075 0.000 1.005 205 N HN 0.430 nan 8.380 nan 0.000 0.550 206 S N -0.451 115.262 115.700 0.021 0.000 2.595 206 S HA -0.134 4.340 4.470 0.008 0.000 0.235 206 S C 1.800 176.409 174.600 0.015 0.000 0.974 206 S CA 0.781 58.992 58.200 0.018 0.000 0.942 206 S CB -0.042 63.174 63.200 0.027 0.000 0.766 206 S HN 0.677 nan 8.310 nan 0.000 0.536 207 Q N 1.311 121.120 119.800 0.016 0.000 2.226 207 Q HA -0.124 4.220 4.340 0.008 0.000 0.204 207 Q C 1.325 177.326 176.000 0.002 0.000 0.975 207 Q CA 1.732 57.543 55.803 0.012 0.000 0.866 207 Q CB -1.155 27.592 28.738 0.015 0.000 0.915 207 Q HN 0.618 nan 8.270 nan 0.000 0.440 208 T N -2.606 111.945 114.554 -0.005 0.000 3.134 208 T HA 0.656 5.011 4.350 0.008 0.000 0.260 208 T C 0.744 175.439 174.700 -0.008 0.000 1.027 208 T CA -0.009 62.086 62.100 -0.009 0.000 0.913 208 T CB 0.403 69.260 68.868 -0.018 0.000 1.046 208 T HN 0.429 nan 8.240 nan 0.000 0.553 209 A N 0.000 122.818 122.820 -0.003 0.000 2.254 209 A HA 0.000 4.325 4.320 0.008 0.000 0.244 209 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 209 A CB 0.000 19.002 19.000 0.003 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486