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 3e39_1_B DATA FIRST_RESID 3 DATA SEQUENCE TENPVLQAIR QRRSIRRYTD EAVSDEAVRL ILEAGIWAPS GLNNQPCRFL DATA SEQUENCE VIRADDPRCD ILAAHTRYGH IVRGAKVIIL VFLDREAXYN EVKDHQAAGA DATA SEQUENCE AVQNXLLAAH ALQLGAVWLG EIINQAATLL PALALDPARL SFEAAIAAGH DATA SEQUENCE PAQNGSSSRR PLAELLLEEP FP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.699 174.700 -0.002 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 3 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 4 E N 4.350 124.551 120.200 0.001 0.000 2.070 4 E HA 0.265 4.615 4.350 -0.000 0.000 0.261 4 E C 0.109 176.714 176.600 0.007 0.000 0.926 4 E CA -0.671 55.731 56.400 0.004 0.000 0.760 4 E CB 0.377 30.081 29.700 0.007 0.000 1.133 4 E HN 0.558 nan 8.360 nan 0.000 0.420 5 N N 5.340 124.044 118.700 0.006 0.000 2.411 5 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 5 N C -1.715 173.803 175.510 0.014 0.000 1.266 5 N CA -0.940 52.115 53.050 0.008 0.000 0.889 5 N CB 1.129 39.620 38.487 0.006 0.000 1.069 5 N HN 0.388 nan 8.380 nan 0.000 0.476 6 P HA -0.103 nan 4.420 nan 0.000 0.218 6 P C 1.473 178.793 177.300 0.034 0.000 1.149 6 P CA 0.619 63.736 63.100 0.028 0.000 0.817 6 P CB 0.330 32.044 31.700 0.023 0.000 0.785 7 V N -0.243 119.685 119.914 0.023 0.000 2.307 7 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 7 V C 2.517 178.621 176.094 0.016 0.000 1.045 7 V CA 1.554 63.867 62.300 0.022 0.000 1.024 7 V CB -1.251 30.581 31.823 0.014 0.000 0.651 7 V HN 0.045 nan 8.190 nan 0.000 0.449 8 L N -0.336 120.894 121.223 0.013 0.000 2.083 8 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 8 L C 2.639 179.512 176.870 0.004 0.000 1.083 8 L CA 1.865 56.709 54.840 0.007 0.000 0.752 8 L CB -0.648 41.414 42.059 0.006 0.000 0.899 8 L HN 0.416 nan 8.230 nan 0.000 0.433 9 Q N 0.244 120.053 119.800 0.014 0.000 2.050 9 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 9 Q C 2.340 178.348 176.000 0.013 0.000 0.980 9 Q CA 1.909 57.725 55.803 0.022 0.000 0.840 9 Q CB -0.082 28.681 28.738 0.042 0.000 0.898 9 Q HN 0.505 nan 8.270 nan 0.000 0.424 10 A N 0.787 123.625 122.820 0.030 0.000 1.908 10 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 10 A C 2.002 179.488 177.584 -0.163 0.000 1.181 10 A CA 1.486 53.509 52.037 -0.024 0.000 0.627 10 A CB -0.758 18.299 19.000 0.094 0.000 0.818 10 A HN 0.502 nan 8.150 nan 0.000 0.445 11 I N -1.129 119.399 120.570 -0.070 0.000 2.208 11 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 11 I C 2.683 178.755 176.117 -0.076 0.000 1.097 11 I CA 1.803 63.066 61.300 -0.062 0.000 1.363 11 I CB -0.185 37.804 38.000 -0.018 0.000 1.051 11 I HN 0.300 nan 8.210 nan 0.000 0.413 12 R N 0.665 121.128 120.500 -0.061 0.000 2.119 12 R HA -0.082 4.257 4.340 -0.000 0.000 0.222 12 R C 2.033 178.290 176.300 -0.071 0.000 1.088 12 R CA 1.306 57.377 56.100 -0.049 0.000 0.984 12 R CB -0.124 30.163 30.300 -0.022 0.000 0.884 12 R HN 0.265 nan 8.270 nan 0.000 0.447 13 Q N 0.268 119.997 119.800 -0.117 0.000 2.402 13 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 13 Q C 0.076 175.931 176.000 -0.243 0.000 0.919 13 Q CA 0.094 55.833 55.803 -0.107 0.000 0.923 13 Q CB 0.002 28.751 28.738 0.018 0.000 1.048 13 Q HN 0.214 nan 8.270 nan 0.000 0.515 14 R N 2.025 122.238 120.500 -0.479 0.000 2.502 14 R HA 0.011 4.351 4.340 -0.000 0.000 0.292 14 R C -0.527 175.706 176.300 -0.111 0.000 0.998 14 R CA 0.446 56.292 56.100 -0.422 0.000 1.056 14 R CB 0.406 30.528 30.300 -0.298 0.000 0.939 14 R HN -0.103 nan 8.270 nan 0.000 0.411 15 R N 2.194 122.692 120.500 -0.003 0.000 2.854 15 R HA 0.240 4.580 4.340 -0.000 0.000 0.271 15 R C -0.576 175.755 176.300 0.051 0.000 0.996 15 R CA -0.931 55.184 56.100 0.025 0.000 0.961 15 R CB 2.119 32.442 30.300 0.037 0.000 1.182 15 R HN 0.578 nan 8.270 nan 0.000 0.479 16 S N 2.222 117.943 115.700 0.036 0.000 2.443 16 S HA 0.237 4.707 4.470 -0.000 0.000 0.284 16 S C 0.298 174.919 174.600 0.034 0.000 1.206 16 S CA -0.271 57.955 58.200 0.044 0.000 1.074 16 S CB -0.034 63.172 63.200 0.011 0.000 0.963 16 S HN 0.222 nan 8.310 nan 0.000 0.501 17 I N 4.331 124.940 120.570 0.064 0.000 2.339 17 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 17 I C 1.035 177.120 176.117 -0.053 0.000 0.994 17 I CA -0.159 61.148 61.300 0.011 0.000 1.191 17 I CB 1.271 39.312 38.000 0.067 0.000 1.343 17 I HN 0.642 nan 8.210 nan 0.000 0.458 18 R N 4.235 124.611 120.500 -0.206 0.000 2.472 18 R HA 0.282 4.622 4.340 -0.000 0.000 0.279 18 R C 0.412 176.390 176.300 -0.537 0.000 0.953 18 R CA -0.211 55.744 56.100 -0.243 0.000 1.088 18 R CB 0.961 31.212 30.300 -0.081 0.000 1.197 18 R HN 0.463 nan 8.270 nan 0.000 0.536 19 R N 0.544 120.533 120.500 -0.851 0.000 2.564 19 R HA 0.319 4.659 4.340 -0.000 0.000 0.284 19 R C -1.748 174.051 176.300 -0.836 0.000 1.031 19 R CA -0.521 55.152 56.100 -0.711 0.000 0.904 19 R CB 1.191 31.346 30.300 -0.242 0.000 1.199 19 R HN -0.140 nan 8.270 nan 0.000 0.443 20 Y N 0.407 120.743 120.300 0.060 0.000 2.570 20 Y HA 0.384 4.934 4.550 -0.000 0.000 0.345 20 Y C 0.784 176.726 175.900 0.070 0.000 1.014 20 Y CA -0.811 57.328 58.100 0.065 0.000 1.063 20 Y CB 1.880 40.376 38.460 0.060 0.000 1.272 20 Y HN 0.668 nan 8.280 nan 0.000 0.477 21 T N -3.182 111.513 114.554 0.235 0.000 2.754 21 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 21 T C 0.493 175.288 174.700 0.159 0.000 0.997 21 T CA -0.293 61.898 62.100 0.153 0.000 0.982 21 T CB 0.628 69.566 68.868 0.116 0.000 1.027 21 T HN 0.674 nan 8.240 nan 0.000 0.529 22 D N -0.128 120.332 120.400 0.101 0.000 2.349 22 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 22 D C 0.253 176.596 176.300 0.073 0.000 1.029 22 D CA 0.023 54.074 54.000 0.085 0.000 0.879 22 D CB -0.165 40.670 40.800 0.057 0.000 0.906 22 D HN 0.629 nan 8.370 nan 0.000 0.528 23 E N 0.112 120.356 120.200 0.073 0.000 2.354 23 E HA 0.389 4.739 4.350 -0.000 0.000 0.269 23 E C 0.015 176.689 176.600 0.123 0.000 1.036 23 E CA -0.513 55.903 56.400 0.026 0.000 0.876 23 E CB 1.110 30.723 29.700 -0.146 0.000 1.009 23 E HN 0.148 nan 8.360 nan 0.000 0.416 24 A N 2.456 125.319 122.820 0.073 0.000 2.483 24 A HA 0.171 4.491 4.320 -0.000 0.000 0.238 24 A C -0.158 177.546 177.584 0.201 0.000 1.070 24 A CA -0.374 51.723 52.037 0.100 0.000 0.770 24 A CB 0.430 19.461 19.000 0.052 0.000 1.008 24 A HN 0.381 nan 8.150 nan 0.000 0.497 25 V N 3.115 123.105 119.914 0.126 0.000 2.370 25 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 25 V C 0.785 176.908 176.094 0.048 0.000 1.023 25 V CA -0.031 62.317 62.300 0.081 0.000 0.857 25 V CB 1.137 32.928 31.823 -0.053 0.000 0.985 25 V HN 1.118 nan 8.190 nan 0.000 0.443 26 S N 2.663 118.398 115.700 0.059 0.000 2.584 26 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 26 S C 0.770 175.375 174.600 0.008 0.000 1.346 26 S CA -0.419 57.800 58.200 0.033 0.000 1.018 26 S CB 0.879 64.100 63.200 0.036 0.000 0.899 26 S HN 0.677 nan 8.310 nan 0.000 0.542 27 D N 0.947 121.351 120.400 0.006 0.000 2.144 27 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 27 D C 1.772 178.068 176.300 -0.006 0.000 0.984 27 D CA 1.546 55.545 54.000 -0.002 0.000 0.834 27 D CB -0.318 40.482 40.800 0.001 0.000 0.955 27 D HN 0.848 nan 8.370 nan 0.000 0.465 28 E N 0.958 121.157 120.200 -0.002 0.000 2.110 28 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 28 E C 1.856 178.448 176.600 -0.013 0.000 0.988 28 E CA 1.395 57.792 56.400 -0.005 0.000 0.804 28 E CB -0.287 29.413 29.700 -0.000 0.000 0.745 28 E HN 0.149 nan 8.360 nan 0.000 0.458 29 A N 0.077 122.889 122.820 -0.013 0.000 1.902 29 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 29 A C 2.507 180.067 177.584 -0.040 0.000 1.181 29 A CA 1.644 53.665 52.037 -0.027 0.000 0.623 29 A CB -0.806 18.173 19.000 -0.036 0.000 0.818 29 A HN 0.200 nan 8.150 nan 0.000 0.443 30 V N 0.054 119.945 119.914 -0.038 0.000 2.343 30 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 30 V C 2.653 178.717 176.094 -0.050 0.000 1.051 30 V CA 2.293 64.566 62.300 -0.046 0.000 1.036 30 V CB -0.812 30.990 31.823 -0.035 0.000 0.654 30 V HN 0.649 nan 8.190 nan 0.000 0.451 31 R N -0.256 120.222 120.500 -0.037 0.000 2.081 31 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 31 R C 2.307 178.582 176.300 -0.043 0.000 1.131 31 R CA 1.563 57.640 56.100 -0.038 0.000 0.960 31 R CB -0.272 30.016 30.300 -0.020 0.000 0.856 31 R HN 0.447 nan 8.270 nan 0.000 0.436 32 L N 0.397 121.599 121.223 -0.035 0.000 2.046 32 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 32 L C 2.439 179.284 176.870 -0.043 0.000 1.077 32 L CA 1.225 56.046 54.840 -0.031 0.000 0.747 32 L CB -0.333 41.710 42.059 -0.026 0.000 0.896 32 L HN 0.253 nan 8.230 nan 0.000 0.432 33 I N -0.403 120.133 120.570 -0.057 0.000 2.179 33 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 33 I C 2.442 178.486 176.117 -0.122 0.000 1.088 33 I CA 1.407 62.664 61.300 -0.072 0.000 1.357 33 I CB -0.251 37.707 38.000 -0.071 0.000 1.051 33 I HN 0.206 nan 8.210 nan 0.000 0.409 34 L N 0.156 121.282 121.223 -0.162 0.000 2.042 34 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 34 L C 2.699 179.412 176.870 -0.262 0.000 1.076 34 L CA 1.278 55.934 54.840 -0.306 0.000 0.749 34 L CB -0.638 41.263 42.059 -0.263 0.000 0.893 34 L HN 0.249 nan 8.230 nan 0.000 0.432 35 E N 0.127 120.267 120.200 -0.101 0.000 2.085 35 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 35 E C 2.283 178.946 176.600 0.104 0.000 0.994 35 E CA 1.448 57.867 56.400 0.032 0.000 0.801 35 E CB -0.225 29.515 29.700 0.066 0.000 0.743 35 E HN 0.503 nan 8.360 nan 0.000 0.453 36 A N 1.108 123.943 122.820 0.025 0.000 1.908 36 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 36 A C 2.509 180.119 177.584 0.043 0.000 1.181 36 A CA 2.082 54.147 52.037 0.048 0.000 0.627 36 A CB -1.138 17.865 19.000 0.004 0.000 0.818 36 A HN 0.351 nan 8.150 nan 0.000 0.445 37 G N 0.775 109.528 108.800 -0.077 0.000 2.446 37 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 37 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 37 G C 1.533 176.421 174.900 -0.020 0.000 1.168 37 G CA 1.281 46.322 45.100 -0.099 0.000 0.771 37 G HN 0.914 nan 8.290 nan 0.000 0.551 38 I N -3.733 116.768 120.570 -0.114 0.000 2.614 38 I HA 0.081 4.251 4.170 -0.000 0.000 0.258 38 I C 2.051 178.063 176.117 -0.174 0.000 1.189 38 I CA 0.600 61.844 61.300 -0.093 0.000 1.462 38 I CB -0.237 37.660 38.000 -0.172 0.000 1.092 38 I HN 0.169 nan 8.210 nan 0.000 0.442 39 W N 2.319 123.613 121.300 -0.010 0.000 3.256 39 W HA 0.487 5.146 4.660 -0.000 0.000 0.269 39 W C 1.566 178.093 176.519 0.013 0.000 1.310 39 W CA 0.014 57.360 57.345 0.000 0.000 1.673 39 W CB -0.002 29.451 29.460 -0.012 0.000 1.115 39 W HN 0.075 nan 8.180 nan 0.000 0.686 40 A N 2.369 125.283 122.820 0.156 0.000 2.448 40 A HA 0.251 4.571 4.320 -0.000 0.000 0.239 40 A C -1.681 175.955 177.584 0.087 0.000 1.080 40 A CA -0.877 51.231 52.037 0.118 0.000 0.779 40 A CB -0.448 18.608 19.000 0.092 0.000 1.026 40 A HN -0.064 nan 8.150 nan 0.000 0.499 41 P HA 0.409 nan 4.420 nan 0.000 0.276 41 P C -0.637 176.690 177.300 0.045 0.000 1.261 41 P CA -0.212 62.923 63.100 0.058 0.000 0.800 41 P CB 1.229 32.969 31.700 0.067 0.000 1.066 42 S N -2.142 113.574 115.700 0.027 0.000 2.556 42 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 42 S C 1.200 175.807 174.600 0.012 0.000 1.135 42 S CA -0.211 58.012 58.200 0.038 0.000 0.858 42 S CB 1.113 64.324 63.200 0.019 0.000 1.114 42 S HN 0.537 nan 8.310 nan 0.000 0.468 43 G N 0.802 109.641 108.800 0.065 0.000 2.513 43 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.219 43 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.219 43 G C 0.761 175.491 174.900 -0.283 0.000 1.160 43 G CA 1.014 46.096 45.100 -0.030 0.000 0.767 43 G HN 0.760 nan 8.290 nan 0.000 0.571 44 L N -0.308 120.648 121.223 -0.445 0.000 3.066 44 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 44 L C 0.803 177.554 176.870 -0.199 0.000 1.232 44 L CA -0.220 54.401 54.840 -0.364 0.000 1.031 44 L CB 0.081 41.833 42.059 -0.511 0.000 1.379 44 L HN 0.184 nan 8.230 nan 0.000 0.563 45 N N 2.052 120.669 118.700 -0.138 0.000 2.708 45 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 45 N C 1.079 176.528 175.510 -0.101 0.000 1.097 45 N CA 1.007 53.998 53.050 -0.098 0.000 0.710 45 N CB -0.677 37.761 38.487 -0.081 0.000 1.032 45 N HN 0.623 nan 8.380 nan 0.000 0.551 46 N N 0.185 118.820 118.700 -0.108 0.000 2.396 46 N HA -0.146 4.594 4.740 -0.000 0.000 0.180 46 N C -0.261 175.222 175.510 -0.044 0.000 1.028 46 N CA 0.993 53.999 53.050 -0.074 0.000 0.893 46 N CB -0.314 38.140 38.487 -0.055 0.000 0.967 46 N HN 0.603 nan 8.380 nan 0.000 0.440 47 Q N 0.452 120.227 119.800 -0.041 0.000 2.448 47 Q HA -0.107 4.233 4.340 -0.000 0.000 0.356 47 Q C -1.659 174.328 176.000 -0.021 0.000 1.430 47 Q CA 0.234 56.016 55.803 -0.035 0.000 1.011 47 Q CB -1.008 27.690 28.738 -0.066 0.000 1.203 47 Q HN 0.511 nan 8.270 nan 0.000 0.351 48 P HA -0.034 nan 4.420 nan 0.000 0.236 48 P C 0.114 177.375 177.300 -0.066 0.000 1.177 48 P CA 0.318 63.403 63.100 -0.026 0.000 0.773 48 P CB 0.295 31.986 31.700 -0.014 0.000 0.878 49 C N 2.302 121.547 119.300 -0.092 0.000 2.644 49 C HA 0.380 4.840 4.460 -0.000 0.000 0.417 49 C C 0.863 175.608 174.990 -0.408 0.000 1.304 49 C CA -0.406 58.449 59.018 -0.272 0.000 2.035 49 C CB -0.502 27.065 27.740 -0.289 0.000 2.673 49 C HN 0.207 nan 8.230 nan 0.000 0.602 50 R N 1.597 121.762 120.500 -0.559 0.000 2.807 50 R HA 0.690 5.029 4.340 -0.000 0.000 0.276 50 R C -1.438 174.494 176.300 -0.614 0.000 0.979 50 R CA -0.498 55.360 56.100 -0.402 0.000 0.928 50 R CB 1.417 31.651 30.300 -0.110 0.000 1.191 50 R HN 0.627 nan 8.270 nan 0.000 0.471 51 F N 1.116 121.162 119.950 0.161 0.000 2.563 51 F HA 0.564 5.090 4.527 -0.000 0.000 0.316 51 F C -0.395 175.502 175.800 0.161 0.000 1.076 51 F CA -1.134 56.965 58.000 0.166 0.000 0.921 51 F CB 1.712 40.754 39.000 0.069 0.000 1.209 51 F HN 0.150 nan 8.300 nan 0.000 0.462 52 L N 3.088 124.527 121.223 0.361 0.000 2.439 52 L HA 0.713 5.053 4.340 -0.000 0.000 0.270 52 L C -1.519 175.455 176.870 0.175 0.000 0.972 52 L CA -0.616 54.364 54.840 0.234 0.000 0.836 52 L CB 1.816 44.022 42.059 0.244 0.000 1.255 52 L HN 0.391 nan 8.230 nan 0.000 0.404 53 V N 6.199 126.180 119.914 0.111 0.000 2.432 53 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 53 V C -0.122 176.001 176.094 0.049 0.000 1.043 53 V CA -0.362 61.979 62.300 0.068 0.000 0.925 53 V CB 1.317 33.164 31.823 0.041 0.000 0.985 53 V HN 0.482 nan 8.190 nan 0.000 0.466 54 I N 5.548 126.141 120.570 0.038 0.000 2.439 54 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 54 I C 0.291 176.417 176.117 0.013 0.000 1.021 54 I CA -0.500 60.817 61.300 0.028 0.000 1.091 54 I CB 1.651 39.671 38.000 0.033 0.000 1.242 54 I HN 0.574 nan 8.210 nan 0.000 0.439 55 R N 2.966 123.471 120.500 0.010 0.000 2.528 55 R HA 0.531 4.871 4.340 -0.000 0.000 0.271 55 R C 1.272 177.576 176.300 0.007 0.000 1.056 55 R CA -0.247 55.854 56.100 0.002 0.000 1.117 55 R CB 1.288 31.590 30.300 0.003 0.000 1.085 55 R HN 0.740 nan 8.270 nan 0.000 0.530 56 A N 1.735 124.558 122.820 0.004 0.000 1.958 56 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 56 A C 1.439 179.036 177.584 0.022 0.000 1.178 56 A CA 2.215 54.261 52.037 0.015 0.000 0.642 56 A CB -0.538 18.473 19.000 0.017 0.000 0.816 56 A HN 0.895 nan 8.150 nan 0.000 0.453 57 D N -0.393 120.018 120.400 0.018 0.000 2.363 57 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 57 D C 0.078 176.389 176.300 0.018 0.000 1.020 57 D CA 0.199 54.210 54.000 0.019 0.000 0.892 57 D CB -0.469 40.341 40.800 0.017 0.000 0.900 57 D HN 0.360 nan 8.370 nan 0.000 0.531 58 D N 0.858 121.269 120.400 0.018 0.000 2.308 58 D HA 0.085 4.725 4.640 -0.000 0.000 0.251 58 D C -1.580 174.732 176.300 0.021 0.000 1.127 58 D CA -1.986 52.025 54.000 0.017 0.000 0.876 58 D CB 2.146 42.956 40.800 0.016 0.000 1.176 58 D HN -0.165 nan 8.370 nan 0.000 0.446 59 P HA -0.119 nan 4.420 nan 0.000 0.218 59 P C 1.024 178.340 177.300 0.027 0.000 1.146 59 P CA 1.122 64.235 63.100 0.022 0.000 0.813 59 P CB 0.225 31.935 31.700 0.017 0.000 0.778 60 R N -1.713 118.800 120.500 0.021 0.000 2.241 60 R HA -0.090 4.250 4.340 -0.000 0.000 0.224 60 R C 2.335 178.656 176.300 0.035 0.000 1.101 60 R CA 0.782 56.895 56.100 0.021 0.000 0.995 60 R CB -1.204 29.101 30.300 0.009 0.000 0.870 60 R HN 0.275 nan 8.270 nan 0.000 0.463 61 C N 1.108 120.431 119.300 0.038 0.000 2.429 61 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 61 C C 1.828 176.855 174.990 0.063 0.000 1.262 61 C CA 1.074 60.121 59.018 0.048 0.000 1.733 61 C CB -0.608 27.157 27.740 0.041 0.000 2.010 61 C HN 0.467 nan 8.230 nan 0.000 0.483 62 D N 0.572 121.007 120.400 0.059 0.000 2.144 62 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 62 D C 1.943 178.297 176.300 0.091 0.000 0.984 62 D CA 1.244 55.284 54.000 0.066 0.000 0.834 62 D CB -0.412 40.420 40.800 0.053 0.000 0.955 62 D HN 0.526 nan 8.370 nan 0.000 0.465 63 I N 0.394 121.020 120.570 0.094 0.000 2.179 63 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 63 I C 2.382 178.630 176.117 0.218 0.000 1.088 63 I CA 0.665 62.054 61.300 0.149 0.000 1.357 63 I CB -0.212 37.835 38.000 0.078 0.000 1.051 63 I HN -0.025 nan 8.210 nan 0.000 0.409 64 L N 0.705 122.004 121.223 0.126 0.000 2.012 64 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 64 L C 2.908 179.885 176.870 0.179 0.000 1.073 64 L CA 1.548 56.471 54.840 0.137 0.000 0.748 64 L CB -0.807 41.310 42.059 0.098 0.000 0.891 64 L HN 0.256 nan 8.230 nan 0.000 0.431 65 A N 0.008 122.909 122.820 0.136 0.000 1.940 65 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 65 A C 2.437 180.080 177.584 0.099 0.000 1.176 65 A CA 1.840 53.945 52.037 0.115 0.000 0.631 65 A CB -0.750 18.304 19.000 0.091 0.000 0.814 65 A HN 0.435 nan 8.150 nan 0.000 0.446 66 A N -1.897 120.982 122.820 0.098 0.000 2.172 66 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 66 A C 1.524 179.018 177.584 -0.151 0.000 1.154 66 A CA 1.080 53.110 52.037 -0.013 0.000 0.701 66 A CB -0.605 18.378 19.000 -0.028 0.000 0.789 66 A HN 0.700 nan 8.150 nan 0.000 0.465 67 H N -1.338 117.767 119.070 0.058 0.000 2.486 67 H HA 0.206 4.762 4.556 -0.000 0.000 0.284 67 H C -0.339 175.043 175.328 0.090 0.000 1.103 67 H CA 0.684 56.775 56.048 0.071 0.000 1.089 67 H CB 0.411 30.221 29.762 0.080 0.000 1.603 67 H HN 0.357 nan 8.280 nan 0.000 0.557 68 T N -0.259 114.382 114.554 0.144 0.000 2.894 68 T HA 0.195 4.545 4.350 -0.000 0.000 0.309 68 T C 0.850 175.565 174.700 0.026 0.000 1.208 68 T CA -0.686 61.490 62.100 0.126 0.000 1.016 68 T CB 1.646 70.635 68.868 0.202 0.000 1.192 68 T HN 0.085 nan 8.240 nan 0.000 0.491 69 R N 1.895 122.346 120.500 -0.082 0.000 2.189 69 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 69 R C 0.202 176.263 176.300 -0.399 0.000 1.092 69 R CA 1.026 56.951 56.100 -0.291 0.000 0.989 69 R CB -0.409 29.583 30.300 -0.514 0.000 0.876 69 R HN 0.657 nan 8.270 nan 0.000 0.457 70 Y N 0.062 120.388 120.300 0.043 0.000 2.882 70 Y HA 0.241 4.791 4.550 -0.000 0.000 0.361 70 Y C 1.882 177.743 175.900 -0.065 0.000 1.058 70 Y CA -0.312 57.763 58.100 -0.042 0.000 1.575 70 Y CB -0.167 38.249 38.460 -0.073 0.000 1.383 70 Y HN 0.056 nan 8.280 nan 0.000 0.515 71 G N 0.385 109.237 108.800 0.087 0.000 2.450 71 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 71 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 71 G C 1.621 176.588 174.900 0.111 0.000 1.130 71 G CA 1.258 46.419 45.100 0.100 0.000 0.760 71 G HN 0.634 nan 8.290 nan 0.000 0.557 72 H N 0.316 119.450 119.070 0.108 0.000 2.387 72 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 72 H C 2.396 177.810 175.328 0.142 0.000 1.090 72 H CA 1.078 57.189 56.048 0.106 0.000 1.332 72 H CB -0.483 29.329 29.762 0.082 0.000 1.386 72 H HN 0.407 nan 8.280 nan 0.000 0.516 73 I N 0.972 121.364 120.570 -0.297 0.000 2.233 73 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 73 I C 2.742 178.921 176.117 0.104 0.000 1.093 73 I CA 0.796 62.060 61.300 -0.060 0.000 1.380 73 I CB -0.199 37.743 38.000 -0.096 0.000 1.067 73 I HN 0.051 nan 8.210 nan 0.000 0.413 74 V N 1.154 121.113 119.914 0.074 0.000 2.287 74 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 74 V C 2.521 178.669 176.094 0.089 0.000 1.053 74 V CA 1.954 64.306 62.300 0.088 0.000 1.027 74 V CB -0.789 31.092 31.823 0.096 0.000 0.646 74 V HN 0.395 nan 8.190 nan 0.000 0.447 75 R N -0.037 120.524 120.500 0.102 0.000 2.189 75 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 75 R C 2.286 178.657 176.300 0.118 0.000 1.074 75 R CA 1.088 57.248 56.100 0.101 0.000 0.991 75 R CB -0.477 29.886 30.300 0.105 0.000 0.883 75 R HN 0.587 nan 8.270 nan 0.000 0.457 76 G N 0.765 109.665 108.800 0.167 0.000 2.683 76 G HA2 0.094 4.054 3.960 -0.000 0.000 0.213 76 G HA3 0.094 4.054 3.960 -0.000 0.000 0.213 76 G C 0.481 175.541 174.900 0.266 0.000 1.142 76 G CA 0.209 45.447 45.100 0.229 0.000 0.793 76 G HN 0.326 nan 8.290 nan 0.000 0.534 77 A N 0.152 123.053 122.820 0.136 0.000 2.425 77 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 77 A C 1.394 178.899 177.584 -0.132 0.000 1.077 77 A CA -0.117 51.799 52.037 -0.202 0.000 0.781 77 A CB 0.674 19.545 19.000 -0.215 0.000 1.020 77 A HN 0.075 nan 8.150 nan 0.000 0.494 78 K N -0.027 120.243 120.400 -0.216 0.000 2.242 78 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 78 K C -0.135 176.412 176.600 -0.088 0.000 1.050 78 K CA 0.857 57.087 56.287 -0.096 0.000 0.981 78 K CB 0.160 32.620 32.500 -0.065 0.000 0.795 78 K HN 0.475 nan 8.250 nan 0.000 0.477 79 V N 1.619 121.451 119.914 -0.137 0.000 2.808 79 V HA 0.431 4.551 4.120 -0.000 0.000 0.308 79 V C -0.724 175.318 176.094 -0.088 0.000 1.099 79 V CA -0.850 61.397 62.300 -0.088 0.000 0.920 79 V CB 2.641 34.413 31.823 -0.086 0.000 1.014 79 V HN -0.050 nan 8.190 nan 0.000 0.425 80 I N 4.708 125.257 120.570 -0.034 0.000 2.436 80 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 80 I C -0.871 175.258 176.117 0.020 0.000 1.010 80 I CA -0.450 60.845 61.300 -0.008 0.000 1.098 80 I CB 2.096 40.109 38.000 0.022 0.000 1.266 80 I HN 0.421 nan 8.210 nan 0.000 0.434 81 I N 6.926 127.510 120.570 0.024 0.000 2.330 81 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 81 I C -0.426 175.737 176.117 0.076 0.000 1.001 81 I CA -0.499 60.839 61.300 0.063 0.000 1.193 81 I CB 1.165 39.195 38.000 0.050 0.000 1.345 81 I HN 0.296 nan 8.210 nan 0.000 0.461 82 L N 7.017 128.307 121.223 0.111 0.000 2.312 82 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 82 L C -0.428 176.406 176.870 -0.061 0.000 1.070 82 L CA -0.797 54.067 54.840 0.040 0.000 0.805 82 L CB 1.510 43.605 42.059 0.059 0.000 1.174 82 L HN 0.279 nan 8.230 nan 0.000 0.434 83 V N 3.429 123.173 119.914 -0.284 0.000 2.495 83 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 83 V C -0.484 175.280 176.094 -0.551 0.000 1.031 83 V CA -0.436 61.662 62.300 -0.337 0.000 0.871 83 V CB 1.521 33.206 31.823 -0.230 0.000 0.988 83 V HN 0.419 nan 8.190 nan 0.000 0.432 84 F N 3.429 123.295 119.950 -0.141 0.000 2.620 84 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 84 F C -0.260 175.453 175.800 -0.145 0.000 1.069 84 F CA -0.980 56.990 58.000 -0.051 0.000 0.953 84 F CB 1.707 40.681 39.000 -0.043 0.000 1.322 84 F HN 0.160 nan 8.300 nan 0.000 0.479 85 L N 1.364 122.664 121.223 0.128 0.000 2.307 85 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 85 L C -0.818 176.071 176.870 0.031 0.000 1.023 85 L CA -0.812 54.040 54.840 0.019 0.000 0.810 85 L CB 1.373 43.413 42.059 -0.032 0.000 1.231 85 L HN 0.497 nan 8.230 nan 0.000 0.423 86 D N 2.751 123.143 120.400 -0.014 0.000 2.336 86 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 86 D C 1.113 177.401 176.300 -0.020 0.000 1.213 86 D CA -0.079 53.906 54.000 -0.025 0.000 0.870 86 D CB 0.991 41.768 40.800 -0.039 0.000 1.076 86 D HN 0.389 nan 8.370 nan 0.000 0.483 87 R N 2.526 123.018 120.500 -0.014 0.000 2.159 87 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 87 R C 1.303 177.596 176.300 -0.012 0.000 1.131 87 R CA 1.079 57.170 56.100 -0.014 0.000 0.982 87 R CB 0.178 30.474 30.300 -0.006 0.000 0.868 87 R HN 0.593 nan 8.270 nan 0.000 0.453 88 E N 0.229 120.421 120.200 -0.014 0.000 2.418 88 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 88 E C 0.435 177.032 176.600 -0.005 0.000 1.026 88 E CA 0.304 56.698 56.400 -0.010 0.000 0.862 88 E CB 0.266 29.957 29.700 -0.016 0.000 0.799 88 E HN 0.283 nan 8.360 nan 0.000 0.518 92 N N 1.748 120.070 118.700 -0.631 0.000 2.648 92 N HA 0.149 4.889 4.740 -0.000 0.000 0.272 92 N C -0.193 175.091 175.510 -0.376 0.000 1.118 92 N CA 0.220 52.913 53.050 -0.594 0.000 0.973 92 N CB 1.813 39.702 38.487 -0.997 0.000 1.565 92 N HN 0.426 nan 8.380 nan 0.000 0.542 93 E N 1.277 121.346 120.200 -0.218 0.000 2.033 93 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 93 E C 1.491 178.030 176.600 -0.102 0.000 1.011 93 E CA 1.634 57.933 56.400 -0.168 0.000 0.815 93 E CB 0.210 29.890 29.700 -0.032 0.000 0.755 93 E HN 0.401 nan 8.360 nan 0.000 0.451 94 V N 1.562 121.462 119.914 -0.023 0.000 2.287 94 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 94 V C 2.141 178.241 176.094 0.009 0.000 1.053 94 V CA 2.048 64.376 62.300 0.047 0.000 1.027 94 V CB -0.413 31.416 31.823 0.012 0.000 0.646 94 V HN 0.227 nan 8.190 nan 0.000 0.447 95 K N -0.476 119.869 120.400 -0.092 0.000 2.217 95 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 95 K C 1.794 178.385 176.600 -0.015 0.000 1.051 95 K CA 1.279 57.536 56.287 -0.049 0.000 0.952 95 K CB -0.200 32.254 32.500 -0.078 0.000 0.736 95 K HN 0.467 nan 8.250 nan 0.000 0.453 96 D N 0.134 120.468 120.400 -0.109 0.000 2.194 96 D HA -0.091 4.548 4.640 -0.000 0.000 0.204 96 D C 1.844 178.093 176.300 -0.085 0.000 0.964 96 D CA 0.963 54.912 54.000 -0.085 0.000 0.846 96 D CB -0.004 40.710 40.800 -0.144 0.000 0.962 96 D HN 0.267 nan 8.370 nan 0.000 0.490 97 H N 1.072 120.142 119.070 0.000 0.000 2.389 97 H HA -0.007 4.549 4.556 0.000 0.000 0.299 97 H C 2.077 177.426 175.328 0.036 0.000 1.081 97 H CA 0.906 56.962 56.048 0.013 0.000 1.345 97 H CB 0.050 29.818 29.762 0.009 0.000 1.393 97 H HN 0.326 nan 8.280 nan 0.000 0.520 98 Q N 0.186 120.076 119.800 0.151 0.000 2.084 98 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 98 Q C 2.555 178.616 176.000 0.102 0.000 0.978 98 Q CA 1.234 57.107 55.803 0.118 0.000 0.844 98 Q CB -0.076 28.716 28.738 0.090 0.000 0.898 98 Q HN 0.402 nan 8.270 nan 0.000 0.426 99 A N 1.083 123.953 122.820 0.083 0.000 1.933 99 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 99 A C 2.285 179.901 177.584 0.054 0.000 1.175 99 A CA 1.607 53.686 52.037 0.070 0.000 0.628 99 A CB -0.745 18.295 19.000 0.067 0.000 0.814 99 A HN 0.408 nan 8.150 nan 0.000 0.444 100 A N -0.528 122.319 122.820 0.046 0.000 1.930 100 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 100 A C 2.385 179.957 177.584 -0.020 0.000 1.175 100 A CA 1.811 53.852 52.037 0.007 0.000 0.627 100 A CB -1.290 17.721 19.000 0.017 0.000 0.815 100 A HN 0.705 nan 8.150 nan 0.000 0.443 101 G N -0.472 108.366 108.800 0.064 0.000 2.418 101 G HA2 0.018 3.978 3.960 -0.000 0.000 0.217 101 G HA3 0.018 3.978 3.960 -0.000 0.000 0.217 101 G C 1.722 176.652 174.900 0.050 0.000 1.158 101 G CA 1.357 46.524 45.100 0.111 0.000 0.771 101 G HN 0.766 nan 8.290 nan 0.000 0.545 102 A N 1.159 124.018 122.820 0.066 0.000 1.902 102 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 102 A C 2.811 180.416 177.584 0.035 0.000 1.181 102 A CA 2.190 54.264 52.037 0.062 0.000 0.623 102 A CB -0.755 18.288 19.000 0.072 0.000 0.818 102 A HN 0.739 nan 8.150 nan 0.000 0.443 103 A N -0.480 122.357 122.820 0.029 0.000 1.877 103 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 103 A C 2.240 179.809 177.584 -0.025 0.000 1.186 103 A CA 1.844 53.913 52.037 0.052 0.000 0.620 103 A CB -1.045 18.041 19.000 0.143 0.000 0.822 103 A HN 0.396 nan 8.150 nan 0.000 0.443 104 V N -0.088 119.726 119.914 -0.167 0.000 2.287 104 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 104 V C 2.780 178.738 176.094 -0.227 0.000 1.053 104 V CA 2.478 64.558 62.300 -0.366 0.000 1.027 104 V CB -0.820 30.418 31.823 -0.976 0.000 0.646 104 V HN 0.707 nan 8.190 nan 0.000 0.447 105 Q N 0.662 120.390 119.800 -0.120 0.000 2.061 105 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 105 Q C 1.304 177.311 176.000 0.012 0.000 0.984 105 Q CA 1.307 57.119 55.803 0.015 0.000 0.846 105 Q CB -0.433 28.357 28.738 0.086 0.000 0.902 105 Q HN 0.682 nan 8.270 nan 0.000 0.421 109 L N 1.033 122.285 121.223 0.048 0.000 2.027 109 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 109 L C 2.796 179.721 176.870 0.090 0.000 1.074 109 L CA 1.774 56.652 54.840 0.064 0.000 0.745 109 L CB -0.549 41.533 42.059 0.039 0.000 0.898 109 L HN 0.382 nan 8.230 nan 0.000 0.433 110 A N 0.119 122.968 122.820 0.048 0.000 1.908 110 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 110 A C 2.541 180.141 177.584 0.028 0.000 1.181 110 A CA 1.879 53.933 52.037 0.029 0.000 0.627 110 A CB -0.762 18.238 19.000 0.001 0.000 0.818 110 A HN 0.413 nan 8.150 nan 0.000 0.445 111 A N -0.849 121.989 122.820 0.030 0.000 1.877 111 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 111 A C 2.032 179.640 177.584 0.041 0.000 1.186 111 A CA 2.174 54.219 52.037 0.014 0.000 0.620 111 A CB -1.001 18.007 19.000 0.014 0.000 0.822 111 A HN 0.799 nan 8.150 nan 0.000 0.443 112 H N -0.058 119.013 119.070 0.002 0.000 2.319 112 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 112 H C 2.091 177.424 175.328 0.009 0.000 1.092 112 H CA 2.093 58.148 56.048 0.012 0.000 1.302 112 H CB -0.253 29.521 29.762 0.020 0.000 1.373 112 H HN 0.393 nan 8.280 nan 0.000 0.497 113 A N 0.281 123.138 122.820 0.061 0.000 2.019 113 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 113 A C 2.093 179.647 177.584 -0.049 0.000 1.164 113 A CA 1.385 53.425 52.037 0.005 0.000 0.644 113 A CB -0.543 18.485 19.000 0.046 0.000 0.805 113 A HN 0.506 nan 8.150 nan 0.000 0.449 114 L N -1.271 119.923 121.223 -0.047 0.000 2.611 114 L HA 0.078 4.418 4.340 -0.000 0.000 0.229 114 L C 0.447 177.284 176.870 -0.054 0.000 1.137 114 L CA 0.101 54.916 54.840 -0.043 0.000 0.901 114 L CB -0.192 41.844 42.059 -0.038 0.000 1.098 114 L HN 0.470 nan 8.230 nan 0.000 0.456 115 Q N -0.376 119.361 119.800 -0.104 0.000 2.494 115 Q HA -0.201 4.139 4.340 -0.000 0.000 0.266 115 Q C -0.238 175.733 176.000 -0.047 0.000 1.053 115 Q CA 0.595 56.341 55.803 -0.095 0.000 1.029 115 Q CB -1.788 26.929 28.738 -0.035 0.000 1.423 115 Q HN 0.477 nan 8.270 nan 0.000 0.516 116 L N -0.352 120.824 121.223 -0.078 0.000 2.375 116 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 116 L C 0.973 177.851 176.870 0.013 0.000 1.058 116 L CA -0.349 54.432 54.840 -0.097 0.000 0.803 116 L CB 1.077 43.038 42.059 -0.165 0.000 1.212 116 L HN 0.087 nan 8.230 nan 0.000 0.451 117 G N 0.238 109.089 108.800 0.086 0.000 2.388 117 G HA2 0.726 4.686 3.960 -0.000 0.000 0.330 117 G HA3 0.726 4.686 3.960 -0.000 0.000 0.330 117 G C -1.220 173.815 174.900 0.226 0.000 1.142 117 G CA -0.214 44.999 45.100 0.188 0.000 0.908 117 G HN 0.784 nan 8.290 nan 0.000 0.473 118 A N 0.316 123.257 122.820 0.202 0.000 2.594 118 A HA 0.844 5.164 4.320 -0.000 0.000 0.291 118 A C -1.474 176.213 177.584 0.172 0.000 1.105 118 A CA -0.715 51.423 52.037 0.168 0.000 0.694 118 A CB 2.096 21.140 19.000 0.073 0.000 1.291 118 A HN 1.879 nan 8.150 nan 0.000 0.410 119 V N 1.014 121.022 119.914 0.158 0.000 2.733 119 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 119 V C -1.758 174.435 176.094 0.165 0.000 1.084 119 V CA -0.552 61.834 62.300 0.143 0.000 0.905 119 V CB 1.730 33.614 31.823 0.102 0.000 1.010 119 V HN 1.089 nan 8.190 nan 0.000 0.424 120 W N 7.940 129.218 121.300 -0.037 0.000 2.446 120 W HA 0.447 5.107 4.660 0.000 0.000 0.316 120 W C -1.231 175.230 176.519 -0.097 0.000 1.376 120 W CA -0.724 56.586 57.345 -0.057 0.000 1.300 120 W CB 0.564 29.989 29.460 -0.059 0.000 1.351 120 W HN 0.512 nan 8.180 nan 0.000 0.530 121 L N 7.302 128.714 121.223 0.315 0.000 2.280 121 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 121 L C 1.184 178.162 176.870 0.180 0.000 1.023 121 L CA -0.271 54.657 54.840 0.146 0.000 0.819 121 L CB 1.215 43.321 42.059 0.079 0.000 1.212 121 L HN 0.686 nan 8.230 nan 0.000 0.420 122 G N 0.624 109.476 108.800 0.087 0.000 2.781 122 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 122 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 122 G C 1.083 175.977 174.900 -0.010 0.000 1.099 122 G CA -0.056 45.057 45.100 0.021 0.000 0.776 122 G HN 0.596 nan 8.290 nan 0.000 0.532 123 E N 1.031 121.264 120.200 0.054 0.000 2.118 123 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 123 E C 2.187 178.859 176.600 0.119 0.000 0.992 123 E CA 0.683 57.157 56.400 0.124 0.000 0.804 123 E CB -0.153 29.730 29.700 0.305 0.000 0.741 123 E HN 0.473 nan 8.360 nan 0.000 0.458 124 I N 1.611 122.266 120.570 0.141 0.000 2.335 124 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 124 I C 2.479 178.709 176.117 0.188 0.000 1.129 124 I CA 1.070 62.486 61.300 0.194 0.000 1.402 124 I CB -0.152 37.999 38.000 0.251 0.000 1.069 124 I HN 0.212 nan 8.210 nan 0.000 0.424 125 I N -1.499 119.045 120.570 -0.043 0.000 2.830 125 I HA -0.171 3.999 4.170 -0.000 0.000 0.263 125 I C 1.626 177.781 176.117 0.064 0.000 1.230 125 I CA 1.087 62.308 61.300 -0.133 0.000 1.480 125 I CB -0.686 37.028 38.000 -0.477 0.000 1.095 125 I HN 0.141 nan 8.210 nan 0.000 0.455 126 N N 1.642 120.381 118.700 0.065 0.000 2.289 126 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 126 N C 1.250 176.828 175.510 0.114 0.000 1.016 126 N CA 1.128 54.221 53.050 0.072 0.000 0.872 126 N CB -0.283 38.239 38.487 0.059 0.000 0.973 126 N HN 0.555 nan 8.380 nan 0.000 0.433 127 Q N -0.451 119.451 119.800 0.169 0.000 2.222 127 Q HA 0.396 4.736 4.340 -0.000 0.000 0.206 127 Q C 1.439 177.559 176.000 0.201 0.000 0.877 127 Q CA -0.129 55.792 55.803 0.197 0.000 0.958 127 Q CB 0.182 29.077 28.738 0.261 0.000 1.075 127 Q HN 0.249 nan 8.270 nan 0.000 0.483 128 A N 0.773 123.734 122.820 0.234 0.000 1.948 128 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 128 A C 2.156 179.811 177.584 0.119 0.000 1.177 128 A CA 1.890 54.074 52.037 0.245 0.000 0.636 128 A CB -0.690 18.507 19.000 0.329 0.000 0.815 128 A HN 0.437 nan 8.150 nan 0.000 0.449 129 A N -0.802 122.083 122.820 0.107 0.000 2.019 129 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 129 A C 2.336 179.953 177.584 0.055 0.000 1.164 129 A CA 2.418 54.499 52.037 0.073 0.000 0.644 129 A CB -0.903 18.138 19.000 0.068 0.000 0.805 129 A HN 0.787 nan 8.150 nan 0.000 0.449 130 T N -3.438 111.161 114.554 0.074 0.000 3.034 130 T HA 0.104 4.454 4.350 -0.000 0.000 0.248 130 T C 1.718 176.383 174.700 -0.059 0.000 1.040 130 T CA 0.788 62.937 62.100 0.082 0.000 1.107 130 T CB -0.346 68.643 68.868 0.201 0.000 0.932 130 T HN 0.145 nan 8.240 nan 0.000 0.474 131 L N 1.024 122.125 121.223 -0.204 0.000 2.027 131 L HA 0.203 4.543 4.340 -0.000 0.000 0.206 131 L C 2.144 178.830 176.870 -0.305 0.000 1.074 131 L CA 1.487 55.996 54.840 -0.551 0.000 0.745 131 L CB -1.120 40.694 42.059 -0.407 0.000 0.898 131 L HN 0.158 nan 8.230 nan 0.000 0.433 132 L N -0.045 121.074 121.223 -0.173 0.000 1.989 132 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 132 L C -0.277 176.524 176.870 -0.114 0.000 1.071 132 L CA 2.302 57.061 54.840 -0.136 0.000 0.749 132 L CB -2.212 39.808 42.059 -0.065 0.000 0.890 132 L HN 0.211 nan 8.230 nan 0.000 0.431 133 P HA -0.171 nan 4.420 nan 0.000 0.215 133 P C 1.521 178.785 177.300 -0.060 0.000 1.153 133 P CA 1.862 64.929 63.100 -0.055 0.000 0.853 133 P CB -0.089 31.596 31.700 -0.025 0.000 0.788 134 A N -0.714 122.058 122.820 -0.079 0.000 1.972 134 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 134 A C 1.974 179.516 177.584 -0.070 0.000 1.169 134 A CA 1.335 53.336 52.037 -0.061 0.000 0.635 134 A CB -1.539 17.414 19.000 -0.078 0.000 0.810 134 A HN 0.169 nan 8.150 nan 0.000 0.446 135 L N -1.504 119.655 121.223 -0.107 0.000 2.611 135 L HA 0.261 4.601 4.340 -0.000 0.000 0.229 135 L C 1.378 178.196 176.870 -0.086 0.000 1.137 135 L CA 0.293 55.076 54.840 -0.095 0.000 0.901 135 L CB -0.272 41.713 42.059 -0.124 0.000 1.098 135 L HN 0.514 nan 8.230 nan 0.000 0.456 136 A N 0.483 123.257 122.820 -0.078 0.000 2.822 136 A HA -0.202 4.118 4.320 -0.000 0.000 0.287 136 A C 0.018 177.543 177.584 -0.099 0.000 1.479 136 A CA 0.765 52.759 52.037 -0.073 0.000 0.779 136 A CB -2.253 16.714 19.000 -0.056 0.000 1.022 136 A HN 0.363 nan 8.150 nan 0.000 0.532 137 L N -0.596 120.552 121.223 -0.125 0.000 2.333 137 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 137 L C 0.077 176.869 176.870 -0.131 0.000 1.010 137 L CA -0.927 53.810 54.840 -0.172 0.000 0.818 137 L CB 1.644 43.545 42.059 -0.263 0.000 1.306 137 L HN 0.379 nan 8.230 nan 0.000 0.430 138 D N 2.742 123.062 120.400 -0.134 0.000 2.412 138 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 138 D C -1.755 174.506 176.300 -0.065 0.000 1.093 138 D CA -2.040 51.909 54.000 -0.085 0.000 0.850 138 D CB 1.555 42.310 40.800 -0.076 0.000 1.046 138 D HN 0.142 nan 8.370 nan 0.000 0.507 139 P HA -0.002 nan 4.420 nan 0.000 0.233 139 P C 0.899 178.210 177.300 0.019 0.000 1.167 139 P CA 0.330 63.439 63.100 0.015 0.000 0.770 139 P CB 0.309 32.028 31.700 0.031 0.000 0.837 140 A N 0.437 123.256 122.820 -0.000 0.000 1.968 140 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 140 A C 2.439 180.020 177.584 -0.004 0.000 1.169 140 A CA 1.474 53.512 52.037 0.001 0.000 0.638 140 A CB -0.808 18.188 19.000 -0.006 0.000 0.812 140 A HN 0.056 nan 8.150 nan 0.000 0.446 141 R N -0.920 119.567 120.500 -0.021 0.000 2.140 141 R HA 0.290 4.630 4.340 -0.000 0.000 0.213 141 R C -0.078 176.208 176.300 -0.024 0.000 1.059 141 R CA 0.647 56.728 56.100 -0.031 0.000 1.000 141 R CB -0.244 30.022 30.300 -0.056 0.000 0.910 141 R HN 0.400 nan 8.270 nan 0.000 0.455 142 L N 0.576 121.789 121.223 -0.016 0.000 2.341 142 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 142 L C -0.507 176.454 176.870 0.152 0.000 1.005 142 L CA -0.904 53.956 54.840 0.033 0.000 0.818 142 L CB 1.992 43.989 42.059 -0.103 0.000 1.259 142 L HN -0.038 nan 8.230 nan 0.000 0.418 143 S N 2.669 118.489 115.700 0.200 0.000 2.457 143 S HA 0.430 4.900 4.470 -0.000 0.000 0.289 143 S C -0.678 174.147 174.600 0.375 0.000 1.163 143 S CA -0.491 57.852 58.200 0.239 0.000 1.078 143 S CB 0.445 63.746 63.200 0.167 0.000 0.987 143 S HN 0.338 nan 8.310 nan 0.000 0.482 144 F N 5.014 125.061 119.950 0.163 0.000 2.421 144 F HA 0.451 4.978 4.527 -0.000 0.000 0.358 144 F C 0.981 176.737 175.800 -0.074 0.000 1.115 144 F CA -0.960 57.030 58.000 -0.018 0.000 1.160 144 F CB 0.847 39.856 39.000 0.016 0.000 1.123 144 F HN 0.718 nan 8.300 nan 0.000 0.508 145 E N 4.217 124.264 120.200 -0.256 0.000 2.162 145 E HA 0.349 4.699 4.350 -0.000 0.000 0.193 145 E C 0.136 176.490 176.600 -0.409 0.000 0.953 145 E CA 0.715 56.965 56.400 -0.251 0.000 0.849 145 E CB 0.203 29.835 29.700 -0.113 0.000 0.810 145 E HN 0.549 nan 8.360 nan 0.000 0.470 146 A N -0.003 122.462 122.820 -0.593 0.000 2.583 146 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 146 A C -1.649 175.749 177.584 -0.309 0.000 1.045 146 A CA -0.093 51.678 52.037 -0.443 0.000 0.672 146 A CB 1.091 19.842 19.000 -0.416 0.000 1.283 146 A HN 0.069 nan 8.150 nan 0.000 0.419 147 A N 0.694 123.436 122.820 -0.131 0.000 2.355 147 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 147 A C -0.858 176.717 177.584 -0.014 0.000 1.094 147 A CA -0.368 51.684 52.037 0.024 0.000 0.764 147 A CB 0.606 19.703 19.000 0.162 0.000 1.230 147 A HN 0.855 nan 8.150 nan 0.000 0.448 148 I N 2.172 122.726 120.570 -0.026 0.000 2.362 148 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 148 I C 0.555 176.668 176.117 -0.007 0.000 0.994 148 I CA -0.326 60.958 61.300 -0.025 0.000 1.158 148 I CB 1.844 39.806 38.000 -0.064 0.000 1.315 148 I HN 0.714 nan 8.210 nan 0.000 0.451 149 A N 5.444 128.272 122.820 0.013 0.000 2.301 149 A HA 0.922 5.242 4.320 -0.000 0.000 0.312 149 A C -0.297 177.211 177.584 -0.126 0.000 1.182 149 A CA -0.278 51.737 52.037 -0.036 0.000 0.826 149 A CB 0.997 20.028 19.000 0.052 0.000 1.134 149 A HN 0.838 nan 8.150 nan 0.000 0.501 150 A N 1.029 123.640 122.820 -0.348 0.000 2.587 150 A HA 0.980 5.300 4.320 -0.000 0.000 0.293 150 A C -0.147 177.005 177.584 -0.720 0.000 1.087 150 A CA -0.033 51.750 52.037 -0.424 0.000 0.692 150 A CB 1.521 20.404 19.000 -0.194 0.000 1.291 150 A HN 2.478 nan 8.150 nan 0.000 0.407 151 G N -0.322 108.143 108.800 -0.560 0.000 2.441 151 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 151 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 151 G C -1.470 173.402 174.900 -0.047 0.000 1.393 151 G CA -0.884 44.013 45.100 -0.338 0.000 0.796 151 G HN 0.838 nan 8.290 nan 0.000 0.494 152 H N 1.069 120.203 119.070 0.107 0.000 2.848 152 H HA 0.221 4.777 4.556 -0.000 0.000 0.341 152 H C -1.888 173.557 175.328 0.196 0.000 1.060 152 H CA -0.259 55.860 56.048 0.118 0.000 1.444 152 H CB 1.467 31.270 29.762 0.068 0.000 1.446 152 H HN 0.215 nan 8.280 nan 0.000 0.583 153 P HA 0.098 nan 4.420 nan 0.000 0.276 153 P C -0.274 177.086 177.300 0.100 0.000 1.230 153 P CA -0.257 62.938 63.100 0.158 0.000 0.776 153 P CB 0.987 32.750 31.700 0.104 0.000 0.888 154 A N 2.972 125.811 122.820 0.031 0.000 2.431 154 A HA 0.157 4.477 4.320 -0.000 0.000 0.239 154 A C 0.709 178.284 177.584 -0.014 0.000 1.230 154 A CA 0.160 52.205 52.037 0.012 0.000 0.928 154 A CB -0.113 18.889 19.000 0.004 0.000 1.006 154 A HN 0.694 nan 8.150 nan 0.000 0.520 155 Q N -2.015 117.771 119.800 -0.023 0.000 2.511 155 Q HA 0.423 4.763 4.340 -0.000 0.000 0.289 155 Q C -0.953 175.048 176.000 0.001 0.000 1.021 155 Q CA -1.044 54.748 55.803 -0.019 0.000 0.785 155 Q CB 0.662 29.375 28.738 -0.042 0.000 1.472 155 Q HN -0.029 nan 8.270 nan 0.000 0.411 156 N N -0.075 118.631 118.700 0.009 0.000 2.415 156 N HA 0.162 4.902 4.740 -0.000 0.000 0.176 156 N C 0.387 175.914 175.510 0.029 0.000 1.042 156 N CA 1.459 54.524 53.050 0.025 0.000 0.902 156 N CB 0.391 38.892 38.487 0.024 0.000 0.986 156 N HN 0.878 nan 8.380 nan 0.000 0.447 157 G N 0.194 109.002 108.800 0.012 0.000 2.758 157 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 157 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 157 G C -0.806 174.100 174.900 0.010 0.000 1.389 157 G CA -0.139 44.968 45.100 0.010 0.000 0.845 157 G HN 0.317 nan 8.290 nan 0.000 0.572 158 S N -0.664 115.038 115.700 0.004 0.000 2.563 158 S HA 0.806 5.276 4.470 -0.000 0.000 0.279 158 S C -0.352 174.246 174.600 -0.004 0.000 1.155 158 S CA 0.858 59.059 58.200 0.002 0.000 0.928 158 S CB 1.588 64.789 63.200 0.001 0.000 1.107 158 S HN 2.078 nan 8.310 nan 0.000 0.462 159 S N 1.820 117.517 115.700 -0.006 0.000 2.752 159 S HA 0.936 5.406 4.470 -0.000 0.000 0.284 159 S C -1.501 173.093 174.600 -0.011 0.000 1.189 159 S CA 0.086 58.279 58.200 -0.012 0.000 0.835 159 S CB 1.498 64.688 63.200 -0.018 0.000 1.192 159 S HN 1.527 nan 8.310 nan 0.000 0.506 160 S N 0.857 116.548 115.700 -0.014 0.000 2.570 160 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 160 S C -1.807 172.784 174.600 -0.015 0.000 1.149 160 S CA -1.013 57.180 58.200 -0.012 0.000 0.837 160 S CB 1.653 64.847 63.200 -0.010 0.000 1.124 160 S HN 0.637 nan 8.310 nan 0.000 0.465 161 R N 0.597 121.090 120.500 -0.011 0.000 2.725 161 R HA 0.522 4.862 4.340 -0.000 0.000 0.277 161 R C -0.495 175.801 176.300 -0.007 0.000 0.987 161 R CA -0.757 55.336 56.100 -0.012 0.000 0.901 161 R CB 1.720 32.014 30.300 -0.010 0.000 1.207 161 R HN 0.782 nan 8.270 nan 0.000 0.463 162 R N 1.484 121.979 120.500 -0.008 0.000 2.738 162 R HA 0.236 4.576 4.340 -0.000 0.000 0.268 162 R C -1.906 174.395 176.300 0.003 0.000 1.062 162 R CA -1.394 54.704 56.100 -0.003 0.000 1.158 162 R CB -0.238 30.059 30.300 -0.006 0.000 1.046 162 R HN 0.264 nan 8.270 nan 0.000 0.493 163 P HA -0.050 nan 4.420 nan 0.000 0.271 163 P C 0.570 177.882 177.300 0.021 0.000 1.218 163 P CA -0.286 62.823 63.100 0.015 0.000 0.780 163 P CB 0.473 32.183 31.700 0.017 0.000 0.901 164 L N 3.750 124.993 121.223 0.033 0.000 2.051 164 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 164 L C 2.074 178.970 176.870 0.043 0.000 1.076 164 L CA 2.553 57.420 54.840 0.045 0.000 0.758 164 L CB -1.584 40.522 42.059 0.077 0.000 0.890 164 L HN 0.471 nan 8.230 nan 0.000 0.433 165 A N -1.078 121.772 122.820 0.049 0.000 1.978 165 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 165 A C 2.145 179.738 177.584 0.015 0.000 1.170 165 A CA 1.832 53.892 52.037 0.038 0.000 0.636 165 A CB -0.616 18.412 19.000 0.047 0.000 0.810 165 A HN 0.677 nan 8.150 nan 0.000 0.448 166 E N -0.389 119.818 120.200 0.012 0.000 2.208 166 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 166 E C 1.440 178.038 176.600 -0.002 0.000 0.988 166 E CA 0.737 57.139 56.400 0.003 0.000 0.828 166 E CB -0.152 29.550 29.700 0.002 0.000 0.763 166 E HN 0.667 nan 8.360 nan 0.000 0.478 167 L N 0.616 121.839 121.223 0.000 0.000 2.567 167 L HA 0.152 4.492 4.340 -0.000 0.000 0.225 167 L C 0.655 177.519 176.870 -0.010 0.000 1.119 167 L CA -0.110 54.727 54.840 -0.005 0.000 0.871 167 L CB 0.066 42.125 42.059 -0.001 0.000 1.036 167 L HN 0.021 nan 8.230 nan 0.000 0.459 168 L N 0.625 121.840 121.223 -0.014 0.000 2.305 168 L HA 0.140 4.480 4.340 -0.000 0.000 0.281 168 L C 1.188 178.038 176.870 -0.034 0.000 1.085 168 L CA -0.249 54.572 54.840 -0.033 0.000 0.813 168 L CB 1.614 43.642 42.059 -0.052 0.000 1.157 168 L HN 0.123 nan 8.230 nan 0.000 0.436 169 L N 2.003 123.204 121.223 -0.037 0.000 2.376 169 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 169 L C 0.745 177.591 176.870 -0.039 0.000 1.133 169 L CA 0.876 55.696 54.840 -0.033 0.000 0.816 169 L CB -0.108 41.933 42.059 -0.029 0.000 0.933 169 L HN 0.658 nan 8.230 nan 0.000 0.449 170 E N -0.117 120.049 120.200 -0.056 0.000 2.352 170 E HA 0.164 4.514 4.350 -0.000 0.000 0.280 170 E C -1.112 175.431 176.600 -0.096 0.000 0.930 170 E CA -0.699 55.663 56.400 -0.063 0.000 0.765 170 E CB 1.677 31.340 29.700 -0.063 0.000 1.219 170 E HN -0.111 nan 8.360 nan 0.000 0.434 171 E N 4.540 124.689 120.200 -0.086 0.000 2.180 171 E HA 0.147 4.497 4.350 -0.000 0.000 0.283 171 E C -1.613 174.875 176.600 -0.187 0.000 1.061 171 E CA -1.739 54.592 56.400 -0.114 0.000 0.861 171 E CB 1.245 30.919 29.700 -0.043 0.000 1.056 171 E HN 0.432 nan 8.360 nan 0.000 0.407 172 P HA 0.119 nan 4.420 nan 0.000 0.257 172 P C -0.234 176.806 177.300 -0.433 0.000 1.241 172 P CA 0.164 62.977 63.100 -0.478 0.000 0.816 172 P CB 0.371 31.649 31.700 -0.703 0.000 1.150 173 F N 2.307 122.258 119.950 0.001 0.000 2.440 173 F HA 0.499 5.025 4.527 -0.000 0.000 0.328 173 F C -0.901 174.899 175.800 0.001 0.000 1.070 173 F CA -2.693 55.308 58.000 0.001 0.000 1.011 173 F CB -1.026 37.974 39.000 0.001 0.000 1.226 173 F HN -0.167 nan 8.300 nan 0.000 0.491 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.164 63.100 0.106 0.000 0.800 174 P CB 0.000 31.748 31.700 0.080 0.000 0.726