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 1rfe_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKQRADIVXS EAEIADFVNS SRTGTLATIG PDGQPHLTAX WYAVIDGEIW DATA SEQUENCE LETKAKSQKA VNLRRDPRVS FLLEDGDTYD TLRGVSFEGV AEIVEEPEAL DATA SEQUENCE HRVGVSVWER YTGPYTDEXK PXVDQXXNKR VGVRIVARRT RSWDHRKLGL DATA SEQUENCE PHXSVGGSTA 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 0.000 174.703 174.700 0.005 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 nan 68.868 nan 0.000 0.612 4 K N -0.264 120.142 120.400 0.010 0.000 7.243 4 K HA 0.725 5.055 4.320 0.017 0.000 0.563 4 K C -0.266 176.345 176.600 0.017 0.000 1.334 4 K CA 0.918 57.210 56.287 0.009 0.000 1.013 4 K CB -1.301 nan 32.500 nan 0.000 1.458 4 K HN 2.092 nan 8.250 nan 0.000 0.794 5 Q N 0.777 120.588 119.800 0.019 0.000 1.897 5 Q HA 0.007 4.357 4.340 0.017 0.000 0.262 5 Q C -1.073 174.943 176.000 0.027 0.000 0.620 5 Q CA 1.079 56.901 55.803 0.032 0.000 0.387 5 Q CB -0.928 27.832 28.738 0.037 0.000 0.451 5 Q HN 0.831 nan 8.270 nan 0.000 0.319 6 R N 2.191 122.708 120.500 0.028 0.000 2.570 6 R HA 0.450 4.800 4.340 0.017 0.000 0.277 6 R C 1.207 177.522 176.300 0.026 0.000 1.039 6 R CA 0.746 56.859 56.100 0.021 0.000 1.065 6 R CB 0.559 30.869 30.300 0.017 0.000 0.964 6 R HN 0.707 nan 8.270 nan 0.000 0.428 7 A N 2.943 125.773 122.820 0.017 0.000 2.067 7 A HA -0.145 4.185 4.320 0.017 0.000 0.217 7 A C 1.319 178.911 177.584 0.014 0.000 1.156 7 A CA 1.320 53.367 52.037 0.016 0.000 0.683 7 A CB -0.148 18.859 19.000 0.011 0.000 0.808 7 A HN 0.864 nan 8.150 nan 0.000 0.455 8 D N 0.660 121.066 120.400 0.010 0.000 2.194 8 D HA -0.113 4.537 4.640 0.017 0.000 0.204 8 D C 1.430 177.736 176.300 0.011 0.000 0.964 8 D CA 1.412 55.415 54.000 0.005 0.000 0.846 8 D CB -0.532 40.264 40.800 -0.006 0.000 0.962 8 D HN 0.651 nan 8.370 nan 0.000 0.490 9 I N -2.463 118.124 120.570 0.028 0.000 4.154 9 I HA 0.278 4.458 4.170 0.017 0.000 0.334 9 I C 0.872 177.033 176.117 0.072 0.000 1.371 9 I CA -0.633 60.702 61.300 0.059 0.000 1.110 9 I CB 0.452 38.513 38.000 0.102 0.000 1.085 9 I HN -0.151 nan 8.210 nan 0.000 0.398 13 E N 0.950 121.169 120.200 0.033 0.000 2.114 13 E HA -0.236 4.123 4.350 0.017 0.000 0.199 13 E C 2.026 178.657 176.600 0.052 0.000 1.008 13 E CA 2.035 58.465 56.400 0.049 0.000 0.810 13 E CB -0.457 29.270 29.700 0.045 0.000 0.739 13 E HN 0.775 nan 8.360 nan 0.000 0.456 14 A N 0.508 123.352 122.820 0.039 0.000 1.929 14 A HA -0.155 4.175 4.320 0.017 0.000 0.216 14 A C 1.873 179.485 177.584 0.046 0.000 1.176 14 A CA 1.331 53.392 52.037 0.040 0.000 0.628 14 A CB -0.339 18.678 19.000 0.028 0.000 0.816 14 A HN 0.289 nan 8.150 nan 0.000 0.444 15 E N -0.210 120.010 120.200 0.034 0.000 2.106 15 E HA -0.132 4.228 4.350 0.017 0.000 0.192 15 E C 1.793 178.434 176.600 0.068 0.000 0.984 15 E CA 1.130 57.549 56.400 0.031 0.000 0.806 15 E CB -0.254 29.439 29.700 -0.011 0.000 0.750 15 E HN 0.695 nan 8.360 nan 0.000 0.458 16 I N 1.089 121.700 120.570 0.069 0.000 2.202 16 I HA -0.275 3.905 4.170 0.017 0.000 0.242 16 I C 2.578 178.814 176.117 0.198 0.000 1.091 16 I CA 0.902 62.281 61.300 0.132 0.000 1.368 16 I CB -0.363 37.710 38.000 0.121 0.000 1.058 16 I HN 0.086 nan 8.210 nan 0.000 0.410 17 A N 0.869 123.775 122.820 0.142 0.000 1.884 17 A HA -0.311 4.019 4.320 0.017 0.000 0.219 17 A C 1.938 179.593 177.584 0.117 0.000 1.197 17 A CA 2.529 54.640 52.037 0.122 0.000 0.637 17 A CB -0.850 18.200 19.000 0.082 0.000 0.827 17 A HN 0.383 nan 8.150 nan 0.000 0.450 18 D N -1.427 119.037 120.400 0.107 0.000 2.123 18 D HA -0.135 4.515 4.640 0.017 0.000 0.196 18 D C 1.578 177.956 176.300 0.130 0.000 0.992 18 D CA 1.301 55.357 54.000 0.093 0.000 0.833 18 D CB -0.436 40.410 40.800 0.078 0.000 0.954 18 D HN 0.483 nan 8.370 nan 0.000 0.455 19 F N 1.006 120.966 119.950 0.017 0.000 2.146 19 F HA -0.140 4.401 4.527 0.023 0.000 0.298 19 F C 2.172 178.021 175.800 0.081 0.000 1.096 19 F CA 0.775 58.782 58.000 0.012 0.000 1.275 19 F CB -0.271 38.705 39.000 -0.041 0.000 1.008 19 F HN -0.215 nan 8.300 nan 0.000 0.480 20 V N 0.624 120.615 119.914 0.130 0.000 2.343 20 V HA -0.339 3.791 4.120 0.017 0.000 0.247 20 V C 1.908 178.088 176.094 0.144 0.000 1.051 20 V CA 2.448 64.844 62.300 0.160 0.000 1.036 20 V CB -0.905 31.058 31.823 0.234 0.000 0.654 20 V HN 0.367 nan 8.190 nan 0.000 0.451 21 N N -0.361 118.377 118.700 0.063 0.000 2.244 21 N HA -0.125 4.625 4.740 0.017 0.000 0.183 21 N C 1.915 177.359 175.510 -0.110 0.000 1.016 21 N CA 1.412 54.454 53.050 -0.014 0.000 0.866 21 N CB -0.097 38.384 38.487 -0.011 0.000 0.980 21 N HN 0.335 nan 8.380 nan 0.000 0.430 22 S N -0.206 115.424 115.700 -0.116 0.000 2.425 22 S HA 0.088 4.568 4.470 0.017 0.000 0.225 22 S C 0.830 175.285 174.600 -0.242 0.000 1.024 22 S CA 0.136 58.237 58.200 -0.165 0.000 0.951 22 S CB 0.161 63.300 63.200 -0.102 0.000 0.796 22 S HN 0.163 nan 8.310 nan 0.000 0.498 23 S N 0.942 116.456 115.700 -0.310 0.000 2.589 23 S HA 0.286 4.766 4.470 0.017 0.000 0.265 23 S C 1.074 175.551 174.600 -0.205 0.000 1.342 23 S CA -0.320 57.713 58.200 -0.278 0.000 1.005 23 S CB 0.858 63.822 63.200 -0.394 0.000 0.909 23 S HN 0.326 nan 8.310 nan 0.000 0.555 24 R N -0.091 120.345 120.500 -0.107 0.000 2.225 24 R HA 0.174 4.524 4.340 0.017 0.000 0.194 24 R C -0.215 176.224 176.300 0.232 0.000 0.949 24 R CA 0.515 56.561 56.100 -0.089 0.000 1.088 24 R CB 0.390 30.646 30.300 -0.072 0.000 1.106 24 R HN 0.504 nan 8.270 nan 0.000 0.566 25 T N 0.167 114.924 114.554 0.338 0.000 2.881 25 T HA 0.564 4.924 4.350 0.017 0.000 0.290 25 T C -0.370 174.522 174.700 0.320 0.000 1.000 25 T CA -0.699 61.672 62.100 0.452 0.000 0.978 25 T CB 2.187 71.265 68.868 0.350 0.000 0.997 25 T HN 0.277 nan 8.240 nan 0.000 0.443 26 G N 0.948 109.915 108.800 0.278 0.000 2.788 26 G HA2 0.662 4.632 3.960 0.017 0.000 0.293 26 G HA3 0.662 4.632 3.960 0.017 0.000 0.293 26 G C -0.993 173.722 174.900 -0.308 0.000 1.305 26 G CA -0.676 44.282 45.100 -0.237 0.000 1.005 26 G HN 0.592 nan 8.290 nan 0.000 0.496 27 T N 0.736 114.987 114.554 -0.505 0.000 2.758 27 T HA 0.429 4.789 4.350 0.017 0.000 0.285 27 T C -0.563 173.956 174.700 -0.303 0.000 0.981 27 T CA -0.168 61.770 62.100 -0.271 0.000 0.965 27 T CB 1.289 70.075 68.868 -0.137 0.000 0.927 27 T HN 0.398 nan 8.240 nan 0.000 0.448 28 L N 3.689 124.931 121.223 0.031 0.000 2.307 28 L HA 0.800 5.150 4.340 0.017 0.000 0.282 28 L C -0.343 176.623 176.870 0.159 0.000 1.051 28 L CA -0.372 54.625 54.840 0.262 0.000 0.804 28 L CB 0.727 43.021 42.059 0.392 0.000 1.197 28 L HN 0.705 nan 8.230 nan 0.000 0.431 29 A N 3.148 126.063 122.820 0.158 0.000 2.318 29 A HA 0.747 5.077 4.320 0.017 0.000 0.317 29 A C -0.153 177.510 177.584 0.132 0.000 1.159 29 A CA -0.025 52.090 52.037 0.130 0.000 0.799 29 A CB 0.756 19.812 19.000 0.093 0.000 1.194 29 A HN 0.814 nan 8.150 nan 0.000 0.479 30 T N -0.504 114.133 114.554 0.139 0.000 2.938 30 T HA 0.756 5.116 4.350 0.017 0.000 0.285 30 T C -0.199 174.550 174.700 0.083 0.000 1.028 30 T CA -0.664 61.488 62.100 0.087 0.000 1.005 30 T CB 0.856 69.748 68.868 0.040 0.000 1.157 30 T HN 0.395 nan 8.240 nan 0.000 0.550 31 I N 1.556 122.153 120.570 0.045 0.000 2.312 31 I HA 0.450 4.630 4.170 0.017 0.000 0.290 31 I C 1.266 177.399 176.117 0.027 0.000 1.008 31 I CA -0.863 60.462 61.300 0.042 0.000 1.226 31 I CB 0.980 38.996 38.000 0.027 0.000 1.371 31 I HN 0.957 nan 8.210 nan 0.000 0.468 32 G N 6.848 115.676 108.800 0.048 0.000 2.667 32 G HA2 0.162 4.132 3.960 0.017 0.000 0.250 32 G HA3 0.162 4.132 3.960 0.017 0.000 0.250 32 G C -1.454 173.455 174.900 0.016 0.000 1.212 32 G CA -0.805 44.314 45.100 0.032 0.000 0.874 32 G HN 0.452 nan 8.290 nan 0.000 0.561 33 P HA -0.058 nan 4.420 nan 0.000 0.222 33 P C 0.675 177.981 177.300 0.010 0.000 1.147 33 P CA 1.306 64.409 63.100 0.004 0.000 0.790 33 P CB 0.192 31.892 31.700 0.001 0.000 0.780 34 D N -2.100 118.309 120.400 0.016 0.000 2.388 34 D HA 0.185 4.835 4.640 0.017 0.000 0.221 34 D C 1.371 177.682 176.300 0.017 0.000 1.133 34 D CA 0.065 54.074 54.000 0.015 0.000 0.831 34 D CB -0.578 40.231 40.800 0.016 0.000 0.962 34 D HN 0.220 nan 8.370 nan 0.000 0.502 35 G N 0.319 109.131 108.800 0.020 0.000 2.199 35 G HA2 -0.338 3.632 3.960 0.017 0.000 0.254 35 G HA3 -0.338 3.632 3.960 0.017 0.000 0.254 35 G C 0.254 175.172 174.900 0.029 0.000 0.982 35 G CA 0.186 45.299 45.100 0.022 0.000 0.632 35 G HN 0.590 nan 8.290 nan 0.000 0.529 36 Q N 2.161 121.982 119.800 0.035 0.000 2.274 36 Q HA 0.457 4.807 4.340 0.017 0.000 0.280 36 Q C -2.172 173.865 176.000 0.061 0.000 1.047 36 Q CA -1.257 54.571 55.803 0.042 0.000 0.907 36 Q CB 0.644 29.408 28.738 0.044 0.000 1.171 36 Q HN 0.308 nan 8.270 nan 0.000 0.381 37 P HA -0.006 nan 4.420 nan 0.000 0.271 37 P C -1.305 176.050 177.300 0.091 0.000 1.220 37 P CA 0.253 63.394 63.100 0.069 0.000 0.768 37 P CB 0.507 32.234 31.700 0.045 0.000 0.848 38 H N 4.956 124.039 119.070 0.021 0.000 2.581 38 H HA 0.355 4.921 4.556 0.016 0.000 0.308 38 H C -1.031 174.314 175.328 0.027 0.000 1.040 38 H CA -0.546 55.514 56.048 0.021 0.000 1.231 38 H CB 0.383 30.157 29.762 0.021 0.000 1.396 38 H HN 0.326 nan 8.280 nan 0.000 0.467 39 L N 4.472 125.587 121.223 -0.180 0.000 2.317 39 L HA 0.336 4.685 4.340 0.017 0.000 0.281 39 L C 0.493 177.301 176.870 -0.103 0.000 1.024 39 L CA -0.549 54.246 54.840 -0.074 0.000 0.810 39 L CB 1.987 44.009 42.059 -0.063 0.000 1.240 39 L HN 0.527 nan 8.230 nan 0.000 0.427 40 T N 1.572 116.138 114.554 0.018 0.000 2.909 40 T HA 0.748 5.108 4.350 0.017 0.000 0.299 40 T C -0.518 174.210 174.700 0.046 0.000 1.073 40 T CA -0.256 61.863 62.100 0.031 0.000 0.999 40 T CB 1.734 70.665 68.868 0.105 0.000 1.098 40 T HN 0.698 nan 8.240 nan 0.000 0.477 44 Y N -0.620 119.954 120.300 0.457 0.000 2.638 44 Y HA 0.905 5.465 4.550 0.017 0.000 0.335 44 Y C -0.716 175.370 175.900 0.310 0.000 1.155 44 Y CA -1.829 56.462 58.100 0.318 0.000 1.046 44 Y CB 0.532 39.124 38.460 0.220 0.000 1.303 44 Y HN 0.626 nan 8.280 nan 0.000 0.460 45 A N 1.084 124.134 122.820 0.383 0.000 2.282 45 A HA 0.822 5.152 4.320 0.017 0.000 0.319 45 A C -1.341 176.428 177.584 0.308 0.000 1.121 45 A CA -0.800 51.377 52.037 0.233 0.000 0.836 45 A CB 1.131 20.206 19.000 0.125 0.000 1.146 45 A HN 0.821 nan 8.150 nan 0.000 0.494 46 V N 2.041 122.048 119.914 0.156 0.000 2.443 46 V HA 0.475 4.605 4.120 0.017 0.000 0.293 46 V C -0.747 175.376 176.094 0.048 0.000 1.021 46 V CA 0.008 62.401 62.300 0.155 0.000 0.848 46 V CB 0.948 32.850 31.823 0.131 0.000 0.998 46 V HN 0.686 nan 8.190 nan 0.000 0.424 47 I N 3.464 124.078 120.570 0.074 0.000 2.512 47 I HA 0.463 4.643 4.170 0.017 0.000 0.287 47 I C -0.406 175.753 176.117 0.069 0.000 1.069 47 I CA -0.542 60.742 61.300 -0.027 0.000 1.056 47 I CB 2.017 39.846 38.000 -0.284 0.000 1.229 47 I HN 0.567 nan 8.210 nan 0.000 0.429 48 D N 5.341 125.760 120.400 0.031 0.000 2.708 48 D HA -0.200 4.450 4.640 0.017 0.000 0.236 48 D C 1.149 177.484 176.300 0.059 0.000 1.146 48 D CA 1.739 55.766 54.000 0.045 0.000 0.662 48 D CB -0.832 40.001 40.800 0.056 0.000 1.059 48 D HN 1.185 nan 8.370 nan 0.000 0.428 49 G N -0.540 108.293 108.800 0.055 0.000 2.199 49 G HA2 -0.329 3.641 3.960 0.017 0.000 0.254 49 G HA3 -0.329 3.641 3.960 0.017 0.000 0.254 49 G C 0.088 175.009 174.900 0.035 0.000 0.982 49 G CA 0.571 45.699 45.100 0.046 0.000 0.632 49 G HN 0.503 nan 8.290 nan 0.000 0.529 50 E N -0.351 119.895 120.200 0.078 0.000 2.212 50 E HA 0.607 4.967 4.350 0.017 0.000 0.268 50 E C -0.005 176.656 176.600 0.101 0.000 0.902 50 E CA -1.002 55.413 56.400 0.025 0.000 0.779 50 E CB 1.814 31.541 29.700 0.045 0.000 1.172 50 E HN 0.288 nan 8.360 nan 0.000 0.409 51 I N 2.246 122.750 120.570 -0.111 0.000 2.496 51 I HA 0.112 4.292 4.170 0.017 0.000 0.285 51 I C -0.689 175.370 176.117 -0.097 0.000 1.080 51 I CA 0.141 61.367 61.300 -0.123 0.000 1.404 51 I CB 0.337 38.009 38.000 -0.547 0.000 1.403 51 I HN 0.312 nan 8.210 nan 0.000 0.539 52 W N 6.570 127.810 121.300 -0.101 0.000 2.844 52 W HA 0.674 5.343 4.660 0.015 0.000 0.340 52 W C -0.867 175.645 176.519 -0.011 0.000 1.093 52 W CA -0.363 56.941 57.345 -0.070 0.000 1.212 52 W CB 1.112 30.557 29.460 -0.025 0.000 1.422 52 W HN 0.127 nan 8.180 nan 0.000 0.515 53 L N 1.889 123.234 121.223 0.204 0.000 2.303 53 L HA 0.686 5.036 4.340 0.017 0.000 0.266 53 L C -0.373 176.609 176.870 0.187 0.000 1.011 53 L CA -1.399 53.544 54.840 0.172 0.000 0.818 53 L CB 1.804 43.912 42.059 0.083 0.000 1.326 53 L HN 0.433 nan 8.230 nan 0.000 0.435 54 E N -0.441 119.851 120.200 0.154 0.000 2.222 54 E HA 0.715 5.075 4.350 0.017 0.000 0.267 54 E C -0.820 175.833 176.600 0.088 0.000 0.884 54 E CA -0.643 55.829 56.400 0.121 0.000 0.764 54 E CB 2.295 32.061 29.700 0.109 0.000 1.169 54 E HN 0.437 nan 8.360 nan 0.000 0.413 55 T N 0.918 115.513 114.554 0.070 0.000 2.853 55 T HA 0.373 4.733 4.350 0.017 0.000 0.311 55 T C -1.120 173.603 174.700 0.038 0.000 1.307 55 T CA -1.006 61.123 62.100 0.049 0.000 1.019 55 T CB 0.849 69.743 68.868 0.044 0.000 1.264 55 T HN 0.492 nan 8.240 nan 0.000 0.497 56 K N 1.750 122.167 120.400 0.027 0.000 2.436 56 K HA 0.398 4.728 4.320 0.017 0.000 0.275 56 K C 1.503 178.114 176.600 0.018 0.000 0.999 56 K CA 0.257 56.557 56.287 0.022 0.000 0.980 56 K CB 0.627 33.137 32.500 0.015 0.000 0.919 56 K HN 0.659 nan 8.250 nan 0.000 0.484 57 A N 3.630 126.462 122.820 0.018 0.000 1.997 57 A HA -0.219 4.111 4.320 0.017 0.000 0.221 57 A C 1.400 178.987 177.584 0.005 0.000 1.172 57 A CA 1.748 53.793 52.037 0.014 0.000 0.645 57 A CB -0.131 18.878 19.000 0.015 0.000 0.813 57 A HN 0.691 nan 8.150 nan 0.000 0.454 58 K N 0.280 120.682 120.400 0.003 0.000 2.440 58 K HA 0.138 4.468 4.320 0.017 0.000 0.206 58 K C 0.354 176.949 176.600 -0.008 0.000 1.025 58 K CA 0.378 56.663 56.287 -0.003 0.000 1.135 58 K CB 0.488 32.988 32.500 -0.001 0.000 0.856 58 K HN 0.561 nan 8.250 nan 0.000 0.502 59 S N -0.357 115.339 115.700 -0.007 0.000 2.584 59 S HA -0.015 4.465 4.470 0.017 0.000 0.270 59 S C 1.298 175.872 174.600 -0.043 0.000 1.346 59 S CA -0.541 57.652 58.200 -0.013 0.000 1.018 59 S CB 1.398 64.597 63.200 -0.001 0.000 0.899 59 S HN 0.156 nan 8.310 nan 0.000 0.542 60 Q N 1.745 121.506 119.800 -0.065 0.000 2.152 60 Q HA -0.215 4.135 4.340 0.017 0.000 0.206 60 Q C 2.126 177.997 176.000 -0.216 0.000 0.985 60 Q CA 2.425 58.135 55.803 -0.155 0.000 0.863 60 Q CB -0.375 28.224 28.738 -0.232 0.000 0.904 60 Q HN 0.905 nan 8.270 nan 0.000 0.422 61 K N -1.203 119.093 120.400 -0.173 0.000 2.097 61 K HA -0.012 4.318 4.320 0.017 0.000 0.205 61 K C 1.931 178.489 176.600 -0.071 0.000 1.050 61 K CA 1.310 57.518 56.287 -0.132 0.000 0.938 61 K CB -0.389 32.092 32.500 -0.031 0.000 0.718 61 K HN 0.152 nan 8.250 nan 0.000 0.442 62 A N 1.724 124.516 122.820 -0.047 0.000 1.930 62 A HA -0.028 4.302 4.320 0.017 0.000 0.217 62 A C 2.392 179.953 177.584 -0.037 0.000 1.175 62 A CA 1.295 53.315 52.037 -0.030 0.000 0.627 62 A CB -0.590 18.402 19.000 -0.013 0.000 0.815 62 A HN 0.140 nan 8.150 nan 0.000 0.443 63 V N 0.877 120.762 119.914 -0.048 0.000 2.358 63 V HA -0.300 3.830 4.120 0.017 0.000 0.246 63 V C 2.165 178.228 176.094 -0.051 0.000 1.047 63 V CA 2.278 64.551 62.300 -0.045 0.000 1.035 63 V CB -1.117 30.678 31.823 -0.046 0.000 0.658 63 V HN 0.659 nan 8.190 nan 0.000 0.452 64 N N -0.005 118.649 118.700 -0.076 0.000 2.104 64 N HA -0.149 4.601 4.740 0.017 0.000 0.190 64 N C 1.787 177.273 175.510 -0.041 0.000 1.024 64 N CA 1.173 54.184 53.050 -0.065 0.000 0.853 64 N CB -0.177 38.254 38.487 -0.093 0.000 1.008 64 N HN 0.372 nan 8.380 nan 0.000 0.424 65 L N 0.506 121.705 121.223 -0.041 0.000 2.240 65 L HA -0.012 4.338 4.340 0.017 0.000 0.211 65 L C 2.291 179.144 176.870 -0.028 0.000 1.106 65 L CA 0.616 55.437 54.840 -0.031 0.000 0.793 65 L CB -0.090 41.949 42.059 -0.034 0.000 0.927 65 L HN 0.134 nan 8.230 nan 0.000 0.446 66 R N -0.485 119.999 120.500 -0.026 0.000 2.119 66 R HA -0.087 4.263 4.340 0.017 0.000 0.222 66 R C 2.342 178.631 176.300 -0.018 0.000 1.088 66 R CA 0.732 56.819 56.100 -0.021 0.000 0.984 66 R CB -0.103 30.186 30.300 -0.018 0.000 0.884 66 R HN 0.229 nan 8.270 nan 0.000 0.447 67 R N 0.315 120.804 120.500 -0.019 0.000 2.090 67 R HA -0.072 4.278 4.340 0.017 0.000 0.228 67 R C -0.275 176.018 176.300 -0.012 0.000 1.110 67 R CA 1.205 57.297 56.100 -0.014 0.000 0.973 67 R CB 0.339 30.630 30.300 -0.015 0.000 0.869 67 R HN -0.033 nan 8.270 nan 0.000 0.440 68 D N -1.330 119.061 120.400 -0.014 0.000 2.470 68 D HA 0.164 4.814 4.640 0.017 0.000 0.233 68 D C -2.362 173.930 176.300 -0.013 0.000 1.372 68 D CA -1.918 52.076 54.000 -0.010 0.000 0.994 68 D CB 2.107 42.905 40.800 -0.004 0.000 1.377 68 D HN -0.112 nan 8.370 nan 0.000 0.586 69 P HA 0.074 nan 4.420 nan 0.000 0.237 69 P C 0.121 177.409 177.300 -0.019 0.000 1.178 69 P CA 0.249 63.334 63.100 -0.025 0.000 0.766 69 P CB 0.188 31.869 31.700 -0.032 0.000 0.876 70 R N 0.634 121.131 120.500 -0.005 0.000 2.489 70 R HA 0.308 4.658 4.340 0.017 0.000 0.287 70 R C 0.002 176.314 176.300 0.021 0.000 1.053 70 R CA -0.050 56.054 56.100 0.008 0.000 1.036 70 R CB 0.411 30.719 30.300 0.015 0.000 0.966 70 R HN -0.011 nan 8.270 nan 0.000 0.432 71 V N -0.928 119.005 119.914 0.031 0.000 3.007 71 V HA 0.658 4.788 4.120 0.017 0.000 0.311 71 V C -0.415 175.739 176.094 0.099 0.000 1.120 71 V CA -0.955 61.382 62.300 0.061 0.000 0.980 71 V CB 2.407 34.257 31.823 0.044 0.000 1.033 71 V HN 0.642 nan 8.190 nan 0.000 0.429 72 S N 1.860 117.645 115.700 0.141 0.000 2.542 72 S HA 0.885 5.365 4.470 0.017 0.000 0.293 72 S C -1.287 173.487 174.600 0.289 0.000 1.089 72 S CA -0.362 57.950 58.200 0.188 0.000 0.961 72 S CB 1.790 65.069 63.200 0.132 0.000 1.062 72 S HN 0.895 nan 8.310 nan 0.000 0.483 73 F N 2.157 122.198 119.950 0.152 0.000 2.574 73 F HA 0.668 5.203 4.527 0.013 0.000 0.313 73 F C -1.637 174.272 175.800 0.182 0.000 1.130 73 F CA -0.733 57.362 58.000 0.159 0.000 0.936 73 F CB 1.090 40.178 39.000 0.148 0.000 1.219 73 F HN 0.517 nan 8.300 nan 0.000 0.445 74 L N 7.075 128.109 121.223 -0.316 0.000 2.381 74 L HA 0.702 5.052 4.340 0.017 0.000 0.274 74 L C -1.887 174.834 176.870 -0.249 0.000 0.988 74 L CA -0.514 54.232 54.840 -0.158 0.000 0.824 74 L CB 1.575 43.613 42.059 -0.035 0.000 1.263 74 L HN 0.649 nan 8.230 nan 0.000 0.410 75 L N 5.059 126.244 121.223 -0.064 0.000 2.346 75 L HA 0.694 5.044 4.340 0.017 0.000 0.276 75 L C -0.751 176.209 176.870 0.151 0.000 1.006 75 L CA -0.453 54.417 54.840 0.050 0.000 0.817 75 L CB 1.821 43.973 42.059 0.154 0.000 1.272 75 L HN 0.577 nan 8.230 nan 0.000 0.421 76 E N 3.114 123.434 120.200 0.199 0.000 2.352 76 E HA 0.426 4.786 4.350 0.017 0.000 0.280 76 E C -2.320 174.428 176.600 0.246 0.000 0.930 76 E CA -0.569 55.956 56.400 0.208 0.000 0.765 76 E CB 2.852 32.684 29.700 0.220 0.000 1.219 76 E HN 0.627 nan 8.360 nan 0.000 0.434 77 D N 1.061 121.597 120.400 0.227 0.000 2.812 77 D HA 0.671 5.321 4.640 0.017 0.000 0.318 77 D C -0.054 176.299 176.300 0.089 0.000 1.234 77 D CA 0.145 54.243 54.000 0.163 0.000 0.989 77 D CB 0.866 41.787 40.800 0.203 0.000 1.442 77 D HN 0.935 nan 8.370 nan 0.000 0.537 78 G N -0.557 108.289 108.800 0.078 0.000 3.067 78 G HA2 0.024 3.994 3.960 0.017 0.000 0.686 78 G HA3 0.024 3.994 3.960 0.017 0.000 0.686 78 G C -0.463 174.469 174.900 0.054 0.000 1.119 78 G CA -0.033 45.099 45.100 0.052 0.000 0.790 78 G HN 0.498 nan 8.290 nan 0.000 0.605 79 D N -0.036 120.397 120.400 0.056 0.000 2.389 79 D HA 0.143 4.793 4.640 0.017 0.000 0.206 79 D C 1.606 177.936 176.300 0.050 0.000 1.055 79 D CA 1.515 55.546 54.000 0.051 0.000 0.856 79 D CB 0.821 41.649 40.800 0.047 0.000 0.957 79 D HN 0.914 nan 8.370 nan 0.000 0.509 80 T N -3.100 111.488 114.554 0.057 0.000 2.916 80 T HA 0.206 4.566 4.350 0.017 0.000 0.292 80 T C 0.782 175.552 174.700 0.117 0.000 1.064 80 T CA -0.827 61.318 62.100 0.076 0.000 1.011 80 T CB 1.812 70.700 68.868 0.034 0.000 1.152 80 T HN -0.112 nan 8.240 nan 0.000 0.510 81 Y N 1.655 121.992 120.300 0.062 0.000 2.207 81 Y HA -0.178 4.384 4.550 0.020 0.000 0.287 81 Y C 2.180 178.207 175.900 0.212 0.000 1.156 81 Y CA 2.591 60.767 58.100 0.126 0.000 1.182 81 Y CB -0.211 38.311 38.460 0.103 0.000 0.979 81 Y HN 0.832 nan 8.280 nan 0.000 0.521 82 D N -1.830 118.670 120.400 0.166 0.000 2.317 82 D HA -0.117 4.533 4.640 0.017 0.000 0.211 82 D C 1.330 177.685 176.300 0.091 0.000 0.966 82 D CA 1.519 55.593 54.000 0.122 0.000 0.876 82 D CB -0.633 40.276 40.800 0.182 0.000 0.927 82 D HN 0.508 nan 8.370 nan 0.000 0.519 83 T N -1.557 113.039 114.554 0.069 0.000 3.092 83 T HA 0.272 4.632 4.350 0.017 0.000 0.258 83 T C 1.063 175.744 174.700 -0.032 0.000 1.031 83 T CA -0.570 61.559 62.100 0.047 0.000 0.925 83 T CB -0.315 68.609 68.868 0.093 0.000 1.036 83 T HN 0.004 nan 8.240 nan 0.000 0.544 84 L N 3.013 124.157 121.223 -0.133 0.000 2.499 84 L HA 0.385 4.735 4.340 0.017 0.000 0.273 84 L C 0.545 177.301 176.870 -0.190 0.000 1.195 84 L CA -0.018 54.703 54.840 -0.198 0.000 0.882 84 L CB 0.006 41.808 42.059 -0.429 0.000 1.133 84 L HN 0.412 nan 8.230 nan 0.000 0.483 85 R N 2.100 122.473 120.500 -0.212 0.000 2.707 85 R HA 0.950 5.300 4.340 0.017 0.000 0.272 85 R C -0.611 175.049 176.300 -1.066 0.000 1.011 85 R CA -0.940 54.777 56.100 -0.639 0.000 0.893 85 R CB 2.033 31.979 30.300 -0.590 0.000 1.233 85 R HN 0.648 nan 8.270 nan 0.000 0.464 86 G N -0.069 107.535 108.800 -1.993 0.000 2.356 86 G HA2 0.466 4.436 3.960 0.017 0.000 0.294 86 G HA3 0.466 4.436 3.960 0.017 0.000 0.294 86 G C -2.032 171.734 174.900 -1.890 0.000 1.423 86 G CA -0.252 43.686 45.100 -1.936 0.000 0.806 86 G HN 0.669 nan 8.290 nan 0.000 0.527 87 V N -0.545 118.737 119.914 -1.053 0.000 2.851 87 V HA 0.827 4.957 4.120 0.017 0.000 0.307 87 V C -1.017 174.779 176.094 -0.496 0.000 1.129 87 V CA -0.172 61.718 62.300 -0.684 0.000 0.932 87 V CB 2.015 33.538 31.823 -0.500 0.000 1.024 87 V HN 1.432 nan 8.190 nan 0.000 0.426 88 S N 6.024 121.503 115.700 -0.368 0.000 2.605 88 S HA 0.820 5.300 4.470 0.017 0.000 0.308 88 S C -1.452 172.985 174.600 -0.273 0.000 1.113 88 S CA -0.335 57.767 58.200 -0.162 0.000 1.049 88 S CB 0.747 64.036 63.200 0.150 0.000 1.001 88 S HN 0.519 nan 8.310 nan 0.000 0.480 89 F N 2.569 122.605 119.950 0.142 0.000 2.469 89 F HA 0.548 5.083 4.527 0.012 0.000 0.332 89 F C 0.600 176.460 175.800 0.100 0.000 1.103 89 F CA -0.770 57.298 58.000 0.113 0.000 0.979 89 F CB 1.727 40.798 39.000 0.118 0.000 1.137 89 F HN 0.489 nan 8.300 nan 0.000 0.463 90 E N 1.030 121.381 120.200 0.252 0.000 2.238 90 E HA 0.763 5.123 4.350 0.017 0.000 0.267 90 E C -0.046 176.627 176.600 0.122 0.000 0.887 90 E CA -0.796 55.700 56.400 0.159 0.000 0.769 90 E CB 2.566 32.330 29.700 0.107 0.000 1.187 90 E HN 0.838 nan 8.360 nan 0.000 0.416 91 G N 0.628 109.474 108.800 0.076 0.000 2.512 91 G HA2 0.433 4.403 3.960 0.017 0.000 0.186 91 G HA3 0.433 4.403 3.960 0.017 0.000 0.186 91 G C -1.329 173.572 174.900 0.001 0.000 1.189 91 G CA 0.008 45.125 45.100 0.028 0.000 0.994 91 G HN 0.593 nan 8.290 nan 0.000 0.506 92 V N -2.343 117.549 119.914 -0.037 0.000 2.876 92 V HA 0.943 5.073 4.120 0.017 0.000 0.312 92 V C -0.024 176.008 176.094 -0.103 0.000 1.085 92 V CA -0.351 61.916 62.300 -0.054 0.000 0.945 92 V CB 1.231 33.024 31.823 -0.050 0.000 1.017 92 V HN 2.093 nan 8.190 nan 0.000 0.428 93 A N 2.574 125.331 122.820 -0.104 0.000 2.312 93 A HA 0.766 5.096 4.320 0.017 0.000 0.326 93 A C -0.214 177.280 177.584 -0.150 0.000 1.172 93 A CA -0.586 51.358 52.037 -0.156 0.000 0.821 93 A CB 1.131 20.057 19.000 -0.124 0.000 1.166 93 A HN 1.063 nan 8.150 nan 0.000 0.493 94 E N 2.359 122.432 120.200 -0.212 0.000 2.175 94 E HA 0.492 4.852 4.350 0.017 0.000 0.278 94 E C -1.084 175.418 176.600 -0.164 0.000 0.969 94 E CA -0.486 55.811 56.400 -0.171 0.000 0.796 94 E CB 0.837 30.425 29.700 -0.185 0.000 1.104 94 E HN 0.614 nan 8.360 nan 0.000 0.395 95 I N 4.415 124.936 120.570 -0.083 0.000 2.352 95 I HA 0.193 4.373 4.170 0.017 0.000 0.290 95 I C -0.564 175.556 176.117 0.005 0.000 1.036 95 I CA -0.661 60.619 61.300 -0.034 0.000 1.336 95 I CB 1.275 39.264 38.000 -0.019 0.000 1.407 95 I HN 0.253 nan 8.210 nan 0.000 0.497 96 V N 6.745 126.698 119.914 0.064 0.000 2.531 96 V HA 0.205 4.335 4.120 0.017 0.000 0.301 96 V C 0.499 176.666 176.094 0.121 0.000 1.034 96 V CA -0.475 61.899 62.300 0.123 0.000 0.865 96 V CB 1.731 33.724 31.823 0.284 0.000 0.995 96 V HN 0.879 nan 8.190 nan 0.000 0.424 97 E N 2.520 122.769 120.200 0.082 0.000 2.583 97 E HA 0.211 4.571 4.350 0.017 0.000 0.213 97 E C 0.416 177.049 176.600 0.054 0.000 0.989 97 E CA -0.460 55.979 56.400 0.065 0.000 0.991 97 E CB 0.829 30.555 29.700 0.043 0.000 1.040 97 E HN 0.598 nan 8.360 nan 0.000 0.481 98 E N 3.352 123.589 120.200 0.063 0.000 2.493 98 E HA -0.022 4.338 4.350 0.017 0.000 0.255 98 E C -1.310 175.307 176.600 0.029 0.000 0.999 98 E CA -1.461 54.966 56.400 0.044 0.000 0.934 98 E CB 1.063 30.794 29.700 0.052 0.000 0.940 98 E HN 0.056 nan 8.360 nan 0.000 0.473 99 P HA -0.159 nan 4.420 nan 0.000 0.218 99 P C 1.162 178.465 177.300 0.005 0.000 1.149 99 P CA 0.829 63.935 63.100 0.009 0.000 0.817 99 P CB 0.213 31.910 31.700 -0.005 0.000 0.785 100 E N 0.195 120.391 120.200 -0.007 0.000 2.077 100 E HA -0.140 4.220 4.350 0.017 0.000 0.193 100 E C 2.229 178.809 176.600 -0.034 0.000 0.989 100 E CA 1.198 57.592 56.400 -0.011 0.000 0.800 100 E CB -1.215 28.472 29.700 -0.021 0.000 0.746 100 E HN 0.304 nan 8.360 nan 0.000 0.452 101 A N 0.628 123.412 122.820 -0.061 0.000 1.902 101 A HA -0.030 4.300 4.320 0.017 0.000 0.217 101 A C 2.428 179.885 177.584 -0.210 0.000 1.181 101 A CA 1.694 53.627 52.037 -0.174 0.000 0.623 101 A CB -0.703 18.241 19.000 -0.093 0.000 0.818 101 A HN 0.510 nan 8.150 nan 0.000 0.443 102 L N -1.595 119.585 121.223 -0.071 0.000 2.083 102 L HA -0.205 4.145 4.340 0.017 0.000 0.209 102 L C 2.649 179.475 176.870 -0.074 0.000 1.083 102 L CA 1.793 56.605 54.840 -0.046 0.000 0.752 102 L CB -0.721 41.348 42.059 0.017 0.000 0.899 102 L HN 0.644 nan 8.230 nan 0.000 0.433 103 H N 0.512 119.499 119.070 -0.139 0.000 2.357 103 H HA -0.093 4.473 4.556 0.017 0.000 0.301 103 H C 2.411 177.598 175.328 -0.235 0.000 1.082 103 H CA 1.552 57.499 56.048 -0.168 0.000 1.342 103 H CB 0.129 29.803 29.762 -0.146 0.000 1.389 103 H HN 0.069 nan 8.280 nan 0.000 0.511 104 R N -0.317 119.998 120.500 -0.310 0.000 2.105 104 R HA -0.110 4.240 4.340 0.017 0.000 0.239 104 R C 2.383 178.448 176.300 -0.391 0.000 1.135 104 R CA 1.419 57.292 56.100 -0.379 0.000 0.967 104 R CB -0.452 29.642 30.300 -0.344 0.000 0.861 104 R HN 0.237 nan 8.270 nan 0.000 0.442 105 V N 0.273 119.967 119.914 -0.368 0.000 2.295 105 V HA -0.182 3.948 4.120 0.017 0.000 0.246 105 V C 2.441 178.445 176.094 -0.150 0.000 1.049 105 V CA 2.185 64.340 62.300 -0.242 0.000 1.024 105 V CB -0.923 30.820 31.823 -0.134 0.000 0.648 105 V HN 0.545 nan 8.190 nan 0.000 0.447 106 G N -0.633 108.054 108.800 -0.190 0.000 2.422 106 G HA2 -0.183 3.786 3.960 0.017 0.000 0.218 106 G HA3 -0.183 3.786 3.960 0.017 0.000 0.218 106 G C 1.660 176.448 174.900 -0.187 0.000 1.146 106 G CA 1.143 46.160 45.100 -0.138 0.000 0.769 106 G HN 0.383 nan 8.290 nan 0.000 0.547 107 V N 0.724 120.369 119.914 -0.448 0.000 2.453 107 V HA -0.136 3.994 4.120 0.017 0.000 0.247 107 V C 3.038 179.036 176.094 -0.161 0.000 1.048 107 V CA 2.132 64.127 62.300 -0.507 0.000 1.049 107 V CB 0.063 31.360 31.823 -0.878 0.000 0.672 107 V HN 0.510 nan 8.190 nan 0.000 0.457 108 S N -0.466 115.148 115.700 -0.145 0.000 2.387 108 S HA -0.133 4.347 4.470 0.017 0.000 0.226 108 S C 1.984 176.595 174.600 0.018 0.000 1.026 108 S CA 1.713 59.872 58.200 -0.069 0.000 0.972 108 S CB -0.066 63.077 63.200 -0.094 0.000 0.814 108 S HN 0.307 nan 8.310 nan 0.000 0.477 109 V N 1.353 121.323 119.914 0.094 0.000 2.358 109 V HA -0.111 4.019 4.120 0.017 0.000 0.246 109 V C 2.096 178.350 176.094 0.267 0.000 1.047 109 V CA 1.740 64.180 62.300 0.233 0.000 1.035 109 V CB -0.816 31.145 31.823 0.231 0.000 0.658 109 V HN 0.728 nan 8.190 nan 0.000 0.452 110 W N 1.260 122.582 121.300 0.038 0.000 2.335 110 W HA -0.178 4.492 4.660 0.016 0.000 0.311 110 W C 2.235 178.768 176.519 0.023 0.000 1.213 110 W CA 2.097 59.474 57.345 0.052 0.000 1.274 110 W CB -0.122 29.369 29.460 0.052 0.000 1.148 110 W HN 0.365 nan 8.180 nan 0.000 0.498 111 E N -0.281 120.050 120.200 0.219 0.000 2.208 111 E HA -0.165 4.195 4.350 0.017 0.000 0.193 111 E C 2.208 178.729 176.600 -0.131 0.000 0.988 111 E CA 0.825 57.270 56.400 0.074 0.000 0.828 111 E CB -0.128 29.622 29.700 0.084 0.000 0.763 111 E HN 0.299 nan 8.360 nan 0.000 0.478 112 R N -0.672 119.697 120.500 -0.219 0.000 2.119 112 R HA -0.034 4.316 4.340 0.017 0.000 0.222 112 R C 0.924 176.752 176.300 -0.787 0.000 1.088 112 R CA 0.990 56.763 56.100 -0.545 0.000 0.984 112 R CB 0.235 30.104 30.300 -0.718 0.000 0.884 112 R HN 0.225 nan 8.270 nan 0.000 0.447 113 Y N -2.514 117.565 120.300 -0.368 0.000 2.499 113 Y HA 0.254 4.813 4.550 0.016 0.000 0.253 113 Y C 1.471 177.127 175.900 -0.407 0.000 1.105 113 Y CA -0.024 57.781 58.100 -0.491 0.000 1.240 113 Y CB 1.157 39.189 38.460 -0.713 0.000 1.289 113 Y HN -0.116 nan 8.280 nan 0.000 0.534 114 T N -1.421 112.930 114.554 -0.339 0.000 3.174 114 T HA 0.574 4.934 4.350 0.017 0.000 0.252 114 T C 0.713 175.150 174.700 -0.438 0.000 0.984 114 T CA 0.768 62.545 62.100 -0.538 0.000 1.113 114 T CB 0.948 69.099 68.868 -1.195 0.000 1.088 114 T HN 0.338 nan 8.240 nan 0.000 0.442 115 G N 1.494 110.071 108.800 -0.373 0.000 2.356 115 G HA2 0.377 4.347 3.960 0.017 0.000 0.300 115 G HA3 0.377 4.347 3.960 0.017 0.000 0.300 115 G C -3.369 171.569 174.900 0.063 0.000 1.331 115 G CA -1.175 43.837 45.100 -0.146 0.000 0.905 115 G HN -0.040 nan 8.290 nan 0.000 0.587 116 P HA 0.293 nan 4.420 nan 0.000 0.268 116 P C -0.918 176.622 177.300 0.400 0.000 1.205 116 P CA 0.007 63.235 63.100 0.212 0.000 0.771 116 P CB 0.304 32.069 31.700 0.108 0.000 0.858 117 Y N 3.093 123.535 120.300 0.238 0.000 2.316 117 Y HA 0.435 4.996 4.550 0.017 0.000 0.331 117 Y C 0.282 176.183 175.900 0.002 0.000 1.083 117 Y CA 0.245 58.388 58.100 0.070 0.000 1.206 117 Y CB 0.556 38.988 38.460 -0.046 0.000 1.195 117 Y HN 0.426 nan 8.280 nan 0.000 0.497 118 T N 1.170 115.256 114.554 -0.779 0.000 2.916 118 T HA 0.260 4.620 4.350 0.017 0.000 0.292 118 T C 0.334 174.462 174.700 -0.952 0.000 1.064 118 T CA -0.839 60.877 62.100 -0.640 0.000 1.011 118 T CB 1.451 70.144 68.868 -0.293 0.000 1.152 118 T HN 0.535 nan 8.240 nan 0.000 0.510 119 D N 0.802 120.904 120.400 -0.496 0.000 2.190 119 D HA -0.046 4.604 4.640 0.017 0.000 0.200 119 D C 1.354 177.488 176.300 -0.276 0.000 0.992 119 D CA 1.407 55.220 54.000 -0.312 0.000 0.854 119 D CB -0.266 40.453 40.800 -0.136 0.000 0.936 119 D HN 0.793 nan 8.370 nan 0.000 0.462 126 D N 1.013 121.440 120.400 0.045 0.000 2.133 126 D HA -0.141 4.509 4.640 0.017 0.000 0.195 126 D C 1.278 177.604 176.300 0.043 0.000 0.997 126 D CA 1.496 55.525 54.000 0.048 0.000 0.840 126 D CB 0.118 40.937 40.800 0.031 0.000 0.947 126 D HN 0.570 nan 8.370 nan 0.000 0.452 131 K N 0.731 121.146 120.400 0.026 0.000 3.209 131 K HA -0.183 4.147 4.320 0.017 0.000 0.289 131 K C -0.512 176.104 176.600 0.027 0.000 1.191 131 K CA 0.896 57.197 56.287 0.023 0.000 0.851 131 K CB -1.354 31.158 32.500 0.019 0.000 1.242 131 K HN 0.690 nan 8.250 nan 0.000 0.480 132 R N 0.297 120.818 120.500 0.034 0.000 2.787 132 R HA 0.614 4.964 4.340 0.017 0.000 0.271 132 R C 0.427 176.756 176.300 0.049 0.000 0.993 132 R CA -0.688 55.437 56.100 0.041 0.000 0.993 132 R CB 1.912 32.241 30.300 0.047 0.000 1.155 132 R HN 0.060 nan 8.270 nan 0.000 0.486 133 V N -1.729 118.219 119.914 0.057 0.000 3.019 133 V HA 0.812 4.941 4.120 0.017 0.000 0.317 133 V C 0.197 176.358 176.094 0.111 0.000 1.094 133 V CA -0.844 61.500 62.300 0.074 0.000 1.000 133 V CB 1.727 33.584 31.823 0.056 0.000 1.060 133 V HN 0.814 nan 8.190 nan 0.000 0.443 134 G N 0.502 109.404 108.800 0.170 0.000 2.400 134 G HA2 0.571 4.541 3.960 0.017 0.000 0.301 134 G HA3 0.571 4.541 3.960 0.017 0.000 0.301 134 G C -0.986 174.036 174.900 0.204 0.000 1.154 134 G CA -0.589 44.692 45.100 0.301 0.000 0.852 134 G HN 1.071 nan 8.290 nan 0.000 0.511 135 V N 2.605 122.608 119.914 0.149 0.000 2.380 135 V HA 0.355 4.485 4.120 0.017 0.000 0.286 135 V C 0.326 176.212 176.094 -0.347 0.000 1.015 135 V CA -0.823 61.426 62.300 -0.085 0.000 0.834 135 V CB 1.106 32.900 31.823 -0.048 0.000 1.009 135 V HN 0.815 nan 8.190 nan 0.000 0.428 136 R N 5.404 125.443 120.500 -0.769 0.000 2.234 136 R HA 0.517 4.867 4.340 0.017 0.000 0.324 136 R C -0.743 175.153 176.300 -0.673 0.000 1.054 136 R CA -0.446 54.895 56.100 -1.266 0.000 0.912 136 R CB 0.635 29.875 30.300 -1.767 0.000 1.030 136 R HN 0.660 nan 8.270 nan 0.000 0.455 137 I N 5.628 125.847 120.570 -0.585 0.000 2.312 137 I HA 0.144 4.324 4.170 0.017 0.000 0.291 137 I C -0.418 175.474 176.117 -0.375 0.000 1.031 137 I CA -0.705 60.345 61.300 -0.417 0.000 1.293 137 I CB 1.586 39.314 38.000 -0.454 0.000 1.403 137 I HN 0.313 nan 8.210 nan 0.000 0.484 138 V N 6.583 126.335 119.914 -0.270 0.000 2.357 138 V HA 0.481 4.611 4.120 0.017 0.000 0.284 138 V C 0.542 176.555 176.094 -0.135 0.000 1.018 138 V CA -0.631 61.548 62.300 -0.202 0.000 0.841 138 V CB 1.325 33.054 31.823 -0.157 0.000 0.991 138 V HN 0.827 nan 8.190 nan 0.000 0.437 139 A N 5.661 128.403 122.820 -0.131 0.000 2.331 139 A HA 0.622 4.951 4.320 0.017 0.000 0.283 139 A C 0.983 178.580 177.584 0.021 0.000 1.142 139 A CA -0.415 51.609 52.037 -0.021 0.000 0.812 139 A CB 0.495 19.506 19.000 0.018 0.000 1.074 139 A HN 0.844 nan 8.150 nan 0.000 0.497 140 R N 0.744 121.276 120.500 0.053 0.000 2.316 140 R HA 0.170 4.520 4.340 0.017 0.000 0.201 140 R C 0.478 176.820 176.300 0.071 0.000 0.888 140 R CA 0.234 56.362 56.100 0.048 0.000 1.041 140 R CB 0.516 30.835 30.300 0.032 0.000 1.115 140 R HN 0.729 nan 8.270 nan 0.000 0.559 141 R N 1.010 121.572 120.500 0.104 0.000 2.574 141 R HA 0.317 4.667 4.340 0.017 0.000 0.288 141 R C -1.555 174.838 176.300 0.154 0.000 1.004 141 R CA -0.097 56.066 56.100 0.105 0.000 0.895 141 R CB 2.151 32.499 30.300 0.079 0.000 1.191 141 R HN -0.178 nan 8.270 nan 0.000 0.444 142 T N 4.032 118.664 114.554 0.130 0.000 2.881 142 T HA 0.542 4.902 4.350 0.017 0.000 0.290 142 T C -1.113 173.618 174.700 0.051 0.000 1.000 142 T CA -0.834 61.333 62.100 0.111 0.000 0.978 142 T CB 1.153 70.125 68.868 0.173 0.000 0.997 142 T HN 0.289 nan 8.240 nan 0.000 0.443 143 R N 1.915 122.425 120.500 0.017 0.000 2.621 143 R HA 0.778 5.128 4.340 0.017 0.000 0.292 143 R C -0.529 175.824 176.300 0.088 0.000 0.969 143 R CA -0.688 55.457 56.100 0.075 0.000 0.887 143 R CB 2.012 32.378 30.300 0.110 0.000 1.180 143 R HN 0.868 nan 8.270 nan 0.000 0.450 144 S N 0.653 116.424 115.700 0.119 0.000 2.667 144 S HA 0.856 5.336 4.470 0.017 0.000 0.292 144 S C -1.291 173.460 174.600 0.252 0.000 1.126 144 S CA -0.936 57.279 58.200 0.025 0.000 0.881 144 S CB 2.083 65.193 63.200 -0.151 0.000 1.132 144 S HN 0.660 nan 8.310 nan 0.000 0.492 145 W N 0.043 121.249 121.300 -0.157 0.000 3.363 145 W HA 0.760 5.424 4.660 0.006 0.000 0.306 145 W C -2.277 174.142 176.519 -0.167 0.000 1.253 145 W CA -0.559 56.720 57.345 -0.110 0.000 1.195 145 W CB 1.076 30.498 29.460 -0.062 0.000 1.366 145 W HN 0.667 nan 8.180 nan 0.000 0.551 146 D N 1.180 121.622 120.400 0.069 0.000 2.478 146 D HA 0.205 4.855 4.640 0.017 0.000 0.240 146 D C 0.137 176.519 176.300 0.138 0.000 1.364 146 D CA -0.346 53.636 54.000 -0.031 0.000 0.987 146 D CB 0.729 41.455 40.800 -0.124 0.000 1.328 146 D HN 0.785 nan 8.370 nan 0.000 0.584 147 H N 1.635 120.679 119.070 -0.042 0.000 2.524 147 H HA 0.014 4.577 4.556 0.012 0.000 0.282 147 H C 1.313 176.604 175.328 -0.062 0.000 1.016 147 H CA 0.306 56.298 56.048 -0.094 0.000 1.270 147 H CB 0.831 30.443 29.762 -0.249 0.000 1.394 147 H HN 0.167 nan 8.280 nan 0.000 0.568 148 R N 1.106 121.648 120.500 0.071 0.000 2.200 148 R HA -0.100 4.250 4.340 0.017 0.000 0.234 148 R C 1.768 178.080 176.300 0.021 0.000 1.127 148 R CA 1.016 57.138 56.100 0.037 0.000 0.989 148 R CB 0.055 30.362 30.300 0.011 0.000 0.869 148 R HN 0.265 nan 8.270 nan 0.000 0.459 149 K N -0.294 120.116 120.400 0.017 0.000 2.525 149 K HA -0.015 4.315 4.320 0.017 0.000 0.192 149 K C 0.835 177.436 176.600 0.001 0.000 1.029 149 K CA 0.232 56.523 56.287 0.006 0.000 1.029 149 K CB 0.204 32.707 32.500 0.005 0.000 0.814 149 K HN 0.023 nan 8.250 nan 0.000 0.503 150 L N -0.166 121.054 121.223 -0.004 0.000 2.313 150 L HA 0.084 4.434 4.340 0.017 0.000 0.214 150 L C 1.414 178.292 176.870 0.014 0.000 1.119 150 L CA 1.336 56.172 54.840 -0.007 0.000 0.809 150 L CB -1.010 41.034 42.059 -0.026 0.000 0.933 150 L HN 0.444 nan 8.230 nan 0.000 0.449 151 G N -0.499 108.315 108.800 0.023 0.000 2.160 151 G HA2 -0.265 3.705 3.960 0.017 0.000 0.251 151 G HA3 -0.265 3.705 3.960 0.017 0.000 0.251 151 G C 0.289 175.215 174.900 0.044 0.000 1.008 151 G CA 0.064 45.182 45.100 0.029 0.000 0.724 151 G HN 0.174 nan 8.290 nan 0.000 0.514 152 L N 1.288 122.548 121.223 0.062 0.000 2.499 152 L HA 0.311 4.661 4.340 0.017 0.000 0.281 152 L C -0.671 176.255 176.870 0.092 0.000 1.234 152 L CA -1.594 53.296 54.840 0.084 0.000 0.839 152 L CB -0.470 41.666 42.059 0.129 0.000 1.104 152 L HN 0.150 nan 8.230 nan 0.000 0.500 153 P HA 0.040 nan 4.420 nan 0.000 0.268 153 P C -0.290 177.096 177.300 0.143 0.000 1.205 153 P CA -0.176 62.983 63.100 0.098 0.000 0.771 153 P CB 0.427 32.168 31.700 0.069 0.000 0.858 157 V N 1.555 121.442 119.914 -0.045 0.000 2.583 157 V HA 0.851 4.981 4.120 0.017 0.000 0.287 157 V C 0.530 176.619 176.094 -0.009 0.000 1.051 157 V CA 1.224 63.514 62.300 -0.016 0.000 1.010 157 V CB 0.472 32.298 31.823 0.005 0.000 0.988 157 V HN 1.606 nan 8.190 nan 0.000 0.478 158 G N 3.116 111.914 108.800 -0.003 0.000 3.022 158 G HA2 0.831 4.801 3.960 0.017 0.000 0.284 158 G HA3 0.831 4.801 3.960 0.017 0.000 0.284 158 G C 0.034 174.936 174.900 0.003 0.000 1.375 158 G CA -0.225 44.873 45.100 -0.002 0.000 0.902 158 G HN 2.121 nan 8.290 nan 0.000 0.538 159 G N -1.229 107.571 108.800 0.001 0.000 2.828 159 G HA2 0.163 4.133 3.960 0.017 0.000 0.463 159 G HA3 0.163 4.133 3.960 0.017 0.000 0.463 159 G C 1.293 176.195 174.900 0.004 0.000 1.394 159 G CA 0.635 45.736 45.100 0.002 0.000 0.862 159 G HN 2.073 nan 8.290 nan 0.000 0.540 160 S N -1.787 113.915 115.700 0.003 0.000 2.442 160 S HA -0.095 4.385 4.470 0.017 0.000 0.236 160 S C 2.197 176.801 174.600 0.006 0.000 1.007 160 S CA 2.497 60.699 58.200 0.004 0.000 0.965 160 S CB -0.515 62.686 63.200 0.003 0.000 0.773 160 S HN 2.250 nan 8.310 nan 0.000 0.504 161 T N -1.009 113.550 114.554 0.008 0.000 3.107 161 T HA 0.635 4.995 4.350 0.017 0.000 0.249 161 T C 0.720 175.428 174.700 0.012 0.000 1.096 161 T CA 0.111 62.217 62.100 0.011 0.000 1.012 161 T CB -0.180 68.696 68.868 0.013 0.000 0.977 161 T HN 0.578 nan 8.240 nan 0.000 0.527 162 A N 0.000 122.826 122.820 0.011 0.000 2.254 162 A HA 0.000 4.330 4.320 0.017 0.000 0.244 162 A CA 0.000 52.044 52.037 0.011 0.000 0.836 162 A CB 0.000 19.005 19.000 0.008 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486