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 3gqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 4.612 125.840 121.223 0.009 0.000 2.462 2 L HA 0.419 4.958 4.340 0.331 0.000 0.272 2 L C 1.129 177.997 176.870 -0.003 0.000 1.166 2 L CA 0.666 55.512 54.840 0.010 0.000 0.880 2 L CB 0.960 43.035 42.059 0.027 0.000 1.142 2 L HN 0.853 nan 8.230 nan 0.000 0.473 3 S N 2.707 118.402 115.700 -0.010 0.000 2.641 3 S HA 0.452 5.121 4.470 0.331 0.000 0.261 3 S C 1.294 175.881 174.600 -0.021 0.000 1.257 3 S CA -0.157 58.034 58.200 -0.015 0.000 0.983 3 S CB 1.211 64.401 63.200 -0.017 0.000 0.990 3 S HN 0.650 nan 8.310 nan 0.000 0.572 4 A N 0.895 123.702 122.820 -0.022 0.000 1.902 4 A HA 0.193 4.712 4.320 0.331 0.000 0.217 4 A C 2.438 180.004 177.584 -0.030 0.000 1.181 4 A CA 1.798 53.820 52.037 -0.026 0.000 0.623 4 A CB -1.778 17.209 19.000 -0.021 0.000 0.818 4 A HN 1.355 nan 8.150 nan 0.000 0.443 5 A N -0.047 122.756 122.820 -0.028 0.000 1.933 5 A HA -0.194 4.324 4.320 0.331 0.000 0.218 5 A C 1.795 179.356 177.584 -0.037 0.000 1.175 5 A CA 1.851 53.870 52.037 -0.030 0.000 0.628 5 A CB -0.547 18.437 19.000 -0.027 0.000 0.814 5 A HN 0.488 nan 8.150 nan 0.000 0.444 6 D N -0.306 120.071 120.400 -0.038 0.000 2.117 6 D HA -0.112 4.727 4.640 0.331 0.000 0.198 6 D C 1.938 178.195 176.300 -0.072 0.000 0.982 6 D CA 1.398 55.371 54.000 -0.046 0.000 0.828 6 D CB -0.211 40.571 40.800 -0.029 0.000 0.967 6 D HN 0.462 nan 8.370 nan 0.000 0.464 7 K N 0.626 120.984 120.400 -0.071 0.000 2.057 7 K HA -0.083 4.436 4.320 0.331 0.000 0.207 7 K C 2.298 178.839 176.600 -0.097 0.000 1.049 7 K CA 1.404 57.631 56.287 -0.100 0.000 0.931 7 K CB 0.006 32.460 32.500 -0.076 0.000 0.714 7 K HN 0.075 nan 8.250 nan 0.000 0.440 8 S N 0.889 116.549 115.700 -0.066 0.000 2.402 8 S HA -0.077 4.592 4.470 0.331 0.000 0.229 8 S C 1.665 176.236 174.600 -0.047 0.000 1.021 8 S CA 0.989 59.158 58.200 -0.052 0.000 0.974 8 S CB -0.291 62.887 63.200 -0.037 0.000 0.800 8 S HN 0.196 nan 8.310 nan 0.000 0.484 9 N N 1.653 120.322 118.700 -0.051 0.000 2.142 9 N HA 0.029 4.968 4.740 0.331 0.000 0.186 9 N C 1.731 177.216 175.510 -0.042 0.000 1.023 9 N CA 1.123 54.148 53.050 -0.040 0.000 0.852 9 N CB -0.741 37.721 38.487 -0.041 0.000 0.998 9 N HN 0.316 nan 8.380 nan 0.000 0.424 10 V N 1.318 121.173 119.914 -0.098 0.000 2.283 10 V HA -0.159 4.160 4.120 0.331 0.000 0.243 10 V C 2.115 178.160 176.094 -0.081 0.000 1.039 10 V CA 1.471 63.676 62.300 -0.159 0.000 1.016 10 V CB -0.326 31.239 31.823 -0.429 0.000 0.650 10 V HN 0.247 nan 8.190 nan 0.000 0.449 11 K N 0.298 120.632 120.400 -0.110 0.000 2.063 11 K HA -0.151 4.368 4.320 0.331 0.000 0.208 11 K C 2.261 178.881 176.600 0.034 0.000 1.048 11 K CA 1.565 57.828 56.287 -0.039 0.000 0.928 11 K CB -0.475 31.982 32.500 -0.071 0.000 0.713 11 K HN 0.469 nan 8.250 nan 0.000 0.442 12 A N 0.665 123.490 122.820 0.008 0.000 1.933 12 A HA -0.220 4.299 4.320 0.331 0.000 0.218 12 A C 2.367 179.967 177.584 0.026 0.000 1.175 12 A CA 1.666 53.711 52.037 0.013 0.000 0.628 12 A CB -1.083 17.915 19.000 -0.003 0.000 0.814 12 A HN 0.542 nan 8.150 nan 0.000 0.444 13 C N -1.876 117.453 119.300 0.049 0.000 2.466 13 C HA -0.052 4.606 4.460 0.331 0.000 0.278 13 C C 2.408 177.447 174.990 0.082 0.000 1.288 13 C CA 0.838 59.889 59.018 0.056 0.000 1.722 13 C CB -1.357 26.446 27.740 0.105 0.000 2.017 13 C HN 0.745 nan 8.230 nan 0.000 0.488 14 W N 0.922 122.190 121.300 -0.053 0.000 2.374 14 W HA -0.021 4.829 4.660 0.317 0.000 0.288 14 W C 2.219 178.730 176.519 -0.013 0.000 1.218 14 W CA 1.322 58.656 57.345 -0.017 0.000 1.245 14 W CB -0.559 28.876 29.460 -0.043 0.000 1.126 14 W HN 0.573 nan 8.180 nan 0.000 0.545 15 G N 0.448 109.310 108.800 0.104 0.000 2.402 15 G HA2 -0.243 3.916 3.960 0.331 0.000 0.216 15 G HA3 -0.243 3.916 3.960 0.331 0.000 0.216 15 G C 1.606 176.486 174.900 -0.034 0.000 1.162 15 G CA 0.668 45.788 45.100 0.033 0.000 0.777 15 G HN 0.030 nan 8.290 nan 0.000 0.539 16 K N 0.464 120.814 120.400 -0.082 0.000 2.026 16 K HA 0.047 4.565 4.320 0.331 0.000 0.208 16 K C 2.436 178.900 176.600 -0.227 0.000 1.048 16 K CA 0.619 56.819 56.287 -0.145 0.000 0.929 16 K CB -0.588 31.793 32.500 -0.199 0.000 0.713 16 K HN 0.383 nan 8.250 nan 0.000 0.439 17 I N 0.688 121.048 120.570 -0.350 0.000 2.163 17 I HA -0.286 4.082 4.170 0.331 0.000 0.243 17 I C 1.853 177.944 176.117 -0.043 0.000 1.085 17 I CA 1.410 62.597 61.300 -0.188 0.000 1.347 17 I CB -0.803 36.997 38.000 -0.334 0.000 1.044 17 I HN 0.389 nan 8.210 nan 0.000 0.408 18 G N 0.874 109.591 108.800 -0.139 0.000 2.629 18 G HA2 -0.474 3.685 3.960 0.331 0.000 0.313 18 G HA3 -0.474 3.685 3.960 0.331 0.000 0.313 18 G C 1.067 175.900 174.900 -0.111 0.000 1.217 18 G CA 1.092 46.149 45.100 -0.072 0.000 0.994 18 G HN 0.534 nan 8.290 nan 0.000 0.549 19 S N -0.228 115.399 115.700 -0.122 0.000 2.555 19 S HA 0.030 4.699 4.470 0.331 0.000 0.230 19 S C 1.637 176.035 174.600 -0.337 0.000 0.978 19 S CA 1.519 59.595 58.200 -0.207 0.000 0.934 19 S CB -0.349 62.715 63.200 -0.228 0.000 0.766 19 S HN 0.707 nan 8.310 nan 0.000 0.533 20 H N 0.923 119.810 119.070 -0.305 0.000 2.535 20 H HA 0.300 5.053 4.556 0.329 0.000 0.273 20 H C 2.520 177.338 175.328 -0.850 0.000 0.983 20 H CA 0.685 56.378 56.048 -0.593 0.000 1.238 20 H CB -0.349 28.982 29.762 -0.719 0.000 1.412 20 H HN 0.586 nan 8.280 nan 0.000 0.562 21 A N 1.229 123.781 122.820 -0.447 0.000 1.909 21 A HA -0.267 4.252 4.320 0.331 0.000 0.221 21 A C 2.810 180.299 177.584 -0.160 0.000 1.223 21 A CA 2.125 53.990 52.037 -0.287 0.000 0.658 21 A CB -1.387 17.535 19.000 -0.130 0.000 0.831 21 A HN 0.489 nan 8.150 nan 0.000 0.462 22 G N -0.938 107.780 108.800 -0.137 0.000 2.442 22 G HA2 -0.212 3.947 3.960 0.331 0.000 0.219 22 G HA3 -0.212 3.947 3.960 0.331 0.000 0.219 22 G C 1.389 176.243 174.900 -0.077 0.000 1.141 22 G CA 1.163 46.222 45.100 -0.068 0.000 0.763 22 G HN 0.715 nan 8.290 nan 0.000 0.554 23 E N -0.624 119.475 120.200 -0.168 0.000 2.216 23 E HA -0.015 4.534 4.350 0.331 0.000 0.192 23 E C 2.089 178.670 176.600 -0.032 0.000 0.988 23 E CA 0.478 56.808 56.400 -0.116 0.000 0.834 23 E CB -0.102 29.503 29.700 -0.157 0.000 0.772 23 E HN 0.514 nan 8.360 nan 0.000 0.479 24 Y N 0.477 120.692 120.300 -0.142 0.000 2.314 24 Y HA 0.038 4.782 4.550 0.324 0.000 0.293 24 Y C 2.474 178.323 175.900 -0.085 0.000 1.129 24 Y CA 0.800 58.793 58.100 -0.179 0.000 1.201 24 Y CB -1.160 37.186 38.460 -0.190 0.000 0.999 24 Y HN 0.064 nan 8.280 nan 0.000 0.541 25 G N 0.002 108.865 108.800 0.106 0.000 2.446 25 G HA2 -0.242 3.917 3.960 0.331 0.000 0.217 25 G HA3 -0.242 3.917 3.960 0.331 0.000 0.217 25 G C 2.008 176.923 174.900 0.025 0.000 1.168 25 G CA 1.424 46.558 45.100 0.057 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.551 26 A N 0.895 123.734 122.820 0.032 0.000 1.859 26 A HA -0.170 4.349 4.320 0.331 0.000 0.217 26 A C 2.213 179.819 177.584 0.037 0.000 1.198 26 A CA 2.280 54.341 52.037 0.041 0.000 0.629 26 A CB -0.679 18.345 19.000 0.040 0.000 0.830 26 A HN 0.515 nan 8.150 nan 0.000 0.446 27 E N -0.376 119.853 120.200 0.048 0.000 2.106 27 E HA -0.074 4.474 4.350 0.331 0.000 0.192 27 E C 2.101 178.702 176.600 0.001 0.000 0.984 27 E CA 0.993 57.424 56.400 0.052 0.000 0.806 27 E CB -0.277 29.477 29.700 0.090 0.000 0.750 27 E HN 0.530 nan 8.360 nan 0.000 0.458 28 A N 1.193 124.001 122.820 -0.020 0.000 1.902 28 A HA -0.146 4.373 4.320 0.331 0.000 0.217 28 A C 2.204 179.707 177.584 -0.134 0.000 1.181 28 A CA 1.035 53.032 52.037 -0.066 0.000 0.623 28 A CB -0.650 18.311 19.000 -0.066 0.000 0.818 28 A HN 0.340 nan 8.150 nan 0.000 0.443 29 L N -0.808 120.315 121.223 -0.168 0.000 1.994 29 L HA -0.232 4.307 4.340 0.331 0.000 0.208 29 L C 2.700 179.291 176.870 -0.466 0.000 1.071 29 L CA 1.870 56.474 54.840 -0.393 0.000 0.745 29 L CB -0.548 41.356 42.059 -0.259 0.000 0.892 29 L HN 0.494 nan 8.230 nan 0.000 0.431 30 E N -0.341 119.787 120.200 -0.119 0.000 2.070 30 E HA -0.286 4.263 4.350 0.331 0.000 0.197 30 E C 2.310 178.907 176.600 -0.006 0.000 1.004 30 E CA 1.435 57.858 56.400 0.038 0.000 0.805 30 E CB -0.056 29.703 29.700 0.099 0.000 0.744 30 E HN 0.385 nan 8.360 nan 0.000 0.451 31 R N -0.283 120.191 120.500 -0.043 0.000 2.115 31 R HA -0.098 4.441 4.340 0.331 0.000 0.230 31 R C 2.554 178.860 176.300 0.010 0.000 1.111 31 R CA 1.484 57.569 56.100 -0.024 0.000 0.976 31 R CB -0.370 29.915 30.300 -0.026 0.000 0.870 31 R HN 0.128 nan 8.270 nan 0.000 0.445 32 T N 0.001 114.520 114.554 -0.058 0.000 2.770 32 T HA -0.099 4.449 4.350 0.331 0.000 0.263 32 T C 1.418 176.182 174.700 0.107 0.000 1.039 32 T CA 1.115 63.237 62.100 0.037 0.000 1.142 32 T CB -0.090 68.706 68.868 -0.120 0.000 0.868 32 T HN 0.046 nan 8.240 nan 0.000 0.435 33 F N 0.872 120.876 119.950 0.091 0.000 2.171 33 F HA 0.055 4.777 4.527 0.324 0.000 0.300 33 F C 2.948 178.760 175.800 0.020 0.000 1.090 33 F CA 0.044 58.081 58.000 0.061 0.000 1.293 33 F CB -1.581 37.433 39.000 0.024 0.000 1.013 33 F HN 0.344 nan 8.300 nan 0.000 0.486 34 C N -0.727 118.667 119.300 0.157 0.000 2.473 34 C HA -0.112 4.547 4.460 0.331 0.000 0.279 34 C C 3.076 178.014 174.990 -0.085 0.000 1.250 34 C CA 1.669 60.700 59.018 0.022 0.000 1.713 34 C CB -1.130 26.592 27.740 -0.029 0.000 2.066 34 C HN 0.388 nan 8.230 nan 0.000 0.474 35 S N -0.567 115.030 115.700 -0.172 0.000 2.436 35 S HA 0.148 4.817 4.470 0.331 0.000 0.228 35 S C 0.218 174.270 174.600 -0.913 0.000 1.014 35 S CA 0.792 58.658 58.200 -0.557 0.000 0.950 35 S CB -0.217 62.570 63.200 -0.688 0.000 0.784 35 S HN 0.631 nan 8.310 nan 0.000 0.504 36 F N 0.437 120.288 119.950 -0.165 0.000 2.660 36 F HA 0.390 5.118 4.527 0.335 0.000 0.352 36 F C -2.309 173.472 175.800 -0.031 0.000 1.257 36 F CA -2.179 55.657 58.000 -0.273 0.000 1.200 36 F CB 1.092 39.641 39.000 -0.750 0.000 1.473 36 F HN -0.082 nan 8.300 nan 0.000 0.561 37 P HA -0.199 nan 4.420 nan 0.000 0.219 37 P C 1.724 179.133 177.300 0.181 0.000 1.144 37 P CA 1.765 64.945 63.100 0.134 0.000 0.806 37 P CB -0.082 31.651 31.700 0.056 0.000 0.771 38 T N -4.473 110.211 114.554 0.216 0.000 2.951 38 T HA -0.130 4.419 4.350 0.331 0.000 0.268 38 T C 1.727 176.625 174.700 0.330 0.000 1.073 38 T CA 1.703 63.946 62.100 0.238 0.000 1.134 38 T CB -1.731 67.291 68.868 0.257 0.000 0.884 38 T HN 0.219 nan 8.240 nan 0.000 0.479 39 T N 1.060 115.876 114.554 0.438 0.000 2.803 39 T HA -0.098 4.451 4.350 0.331 0.000 0.269 39 T C 1.791 176.841 174.700 0.584 0.000 1.052 39 T CA 1.019 63.456 62.100 0.561 0.000 1.136 39 T CB -0.598 68.603 68.868 0.555 0.000 0.864 39 T HN 0.476 nan 8.240 nan 0.000 0.467 40 K N 1.325 121.945 120.400 0.366 0.000 2.442 40 K HA -0.065 4.454 4.320 0.331 0.000 0.198 40 K C 2.651 179.303 176.600 0.087 0.000 1.044 40 K CA 1.470 57.809 56.287 0.087 0.000 0.948 40 K CB -0.538 31.917 32.500 -0.075 0.000 0.762 40 K HN 0.727 nan 8.250 nan 0.000 0.472 41 T N -1.627 112.978 114.554 0.086 0.000 2.881 41 T HA -0.185 4.363 4.350 0.331 0.000 0.270 41 T C 1.627 176.198 174.700 -0.215 0.000 1.068 41 T CA 0.977 63.018 62.100 -0.098 0.000 1.131 41 T CB -0.350 68.403 68.868 -0.192 0.000 0.871 41 T HN 0.222 nan 8.240 nan 0.000 0.479 42 Y N 0.039 120.332 120.300 -0.012 0.000 2.544 42 Y HA 0.378 5.145 4.550 0.361 0.000 0.286 42 Y C 0.609 176.213 175.900 -0.494 0.000 1.141 42 Y CA -0.336 57.621 58.100 -0.239 0.000 1.299 42 Y CB 0.035 38.316 38.460 -0.298 0.000 1.030 42 Y HN 0.249 nan 8.280 nan 0.000 0.543 43 F N 0.546 120.445 119.950 -0.086 0.000 2.739 43 F HA 0.329 4.996 4.527 0.233 0.000 0.345 43 F C -1.723 173.962 175.800 -0.191 0.000 1.373 43 F CA -2.193 55.609 58.000 -0.331 0.000 1.160 43 F CB 0.565 39.153 39.000 -0.687 0.000 1.137 43 F HN -0.103 nan 8.300 nan 0.000 0.524 44 P HA -0.167 nan 4.420 nan 0.000 0.225 44 P C 0.591 177.994 177.300 0.171 0.000 1.148 44 P CA 1.531 64.694 63.100 0.106 0.000 0.779 44 P CB -0.295 31.448 31.700 0.072 0.000 0.780 45 H N -4.689 114.448 119.070 0.111 0.000 2.520 45 H HA 0.365 5.113 4.556 0.321 0.000 0.284 45 H C -0.120 175.423 175.328 0.357 0.000 1.037 45 H CA -0.760 55.392 56.048 0.174 0.000 1.168 45 H CB -0.481 29.369 29.762 0.146 0.000 1.497 45 H HN -0.100 nan 8.280 nan 0.000 0.547 46 F N 2.171 121.952 119.950 -0.282 0.000 2.443 46 F HA 0.181 4.911 4.527 0.337 0.000 0.335 46 F C -0.017 175.698 175.800 -0.141 0.000 1.104 46 F CA -2.216 55.642 58.000 -0.237 0.000 1.013 46 F CB 1.490 40.323 39.000 -0.277 0.000 1.136 46 F HN 0.186 nan 8.300 nan 0.000 0.470 47 D N 3.987 124.365 120.400 -0.037 0.000 2.342 47 D HA 0.095 4.934 4.640 0.331 0.000 0.260 47 D C 0.284 176.559 176.300 -0.041 0.000 1.278 47 D CA 0.486 54.458 54.000 -0.047 0.000 0.910 47 D CB 0.308 41.060 40.800 -0.080 0.000 1.079 47 D HN 0.553 nan 8.370 nan 0.000 0.496 48 L N 2.690 123.892 121.223 -0.035 0.000 2.640 48 L HA 0.113 4.652 4.340 0.331 0.000 0.230 48 L C 0.875 177.741 176.870 -0.006 0.000 1.123 48 L CA -0.337 54.461 54.840 -0.070 0.000 0.900 48 L CB -0.319 41.613 42.059 -0.212 0.000 1.146 48 L HN 0.378 nan 8.230 nan 0.000 0.484 49 S N -1.638 114.067 115.700 0.009 0.000 2.576 49 S HA -0.006 4.662 4.470 0.331 0.000 0.272 49 S C 0.134 174.794 174.600 0.100 0.000 1.352 49 S CA -0.517 57.710 58.200 0.045 0.000 1.021 49 S CB 0.471 63.684 63.200 0.021 0.000 0.887 49 S HN 0.231 nan 8.310 nan 0.000 0.542 50 H N 0.977 120.055 119.070 0.014 0.000 3.034 50 H HA 0.340 5.093 4.556 0.328 0.000 0.324 50 H C 1.604 176.942 175.328 0.016 0.000 1.015 50 H CA 1.105 57.167 56.048 0.023 0.000 1.429 50 H CB -0.379 29.394 29.762 0.018 0.000 1.429 50 H HN 1.207 nan 8.280 nan 0.000 0.585 51 G N 3.471 112.127 108.800 -0.240 0.000 2.143 51 G HA2 -0.292 3.866 3.960 0.331 0.000 0.248 51 G HA3 -0.292 3.866 3.960 0.331 0.000 0.248 51 G C 0.418 175.254 174.900 -0.108 0.000 0.991 51 G CA 0.626 45.559 45.100 -0.278 0.000 0.689 51 G HN 1.060 nan 8.290 nan 0.000 0.522 52 S N -0.416 115.259 115.700 -0.041 0.000 2.562 52 S HA 0.646 5.314 4.470 0.331 0.000 0.281 52 S C 1.555 176.124 174.600 -0.052 0.000 1.333 52 S CA 0.608 58.781 58.200 -0.046 0.000 1.052 52 S CB 1.713 64.890 63.200 -0.038 0.000 0.884 52 S HN 1.706 nan 8.310 nan 0.000 0.506 53 A N 2.463 125.239 122.820 -0.074 0.000 2.218 53 A HA 0.115 4.634 4.320 0.331 0.000 0.209 53 A C 2.085 179.607 177.584 -0.103 0.000 1.168 53 A CA 0.709 52.704 52.037 -0.070 0.000 0.804 53 A CB -0.550 18.413 19.000 -0.062 0.000 0.834 53 A HN 0.951 nan 8.150 nan 0.000 0.482 54 Q N -0.473 119.214 119.800 -0.188 0.000 2.163 54 Q HA -0.047 4.491 4.340 0.331 0.000 0.198 54 Q C 1.730 177.574 176.000 -0.259 0.000 0.954 54 Q CA 1.314 56.897 55.803 -0.366 0.000 0.851 54 Q CB -0.023 28.286 28.738 -0.715 0.000 0.928 54 Q HN 0.399 nan 8.270 nan 0.000 0.459 55 V N 1.499 121.367 119.914 -0.077 0.000 2.343 55 V HA -0.272 4.047 4.120 0.331 0.000 0.247 55 V C 2.223 178.402 176.094 0.142 0.000 1.051 55 V CA 1.657 64.055 62.300 0.163 0.000 1.036 55 V CB -0.500 31.446 31.823 0.205 0.000 0.654 55 V HN 0.289 nan 8.190 nan 0.000 0.451 56 K N 0.581 121.017 120.400 0.060 0.000 1.991 56 K HA -0.161 4.358 4.320 0.331 0.000 0.212 56 K C 2.401 179.033 176.600 0.053 0.000 1.049 56 K CA 1.688 58.001 56.287 0.043 0.000 0.932 56 K CB -0.872 31.632 32.500 0.008 0.000 0.717 56 K HN 0.446 nan 8.250 nan 0.000 0.441 57 A N 1.377 124.220 122.820 0.040 0.000 1.884 57 A HA -0.283 4.236 4.320 0.331 0.000 0.219 57 A C 2.149 179.811 177.584 0.130 0.000 1.197 57 A CA 2.374 54.446 52.037 0.058 0.000 0.637 57 A CB -1.034 17.981 19.000 0.025 0.000 0.827 57 A HN 0.491 nan 8.150 nan 0.000 0.450 58 H N -0.679 118.462 119.070 0.117 0.000 2.353 58 H HA -0.007 4.727 4.556 0.295 0.000 0.300 58 H C 2.197 177.623 175.328 0.164 0.000 1.090 58 H CA 1.943 58.129 56.048 0.231 0.000 1.327 58 H CB -0.616 29.421 29.762 0.459 0.000 1.383 58 H HN 0.363 nan 8.280 nan 0.000 0.508 59 G N -0.470 108.384 108.800 0.090 0.000 2.450 59 G HA2 -0.341 3.818 3.960 0.331 0.000 0.220 59 G HA3 -0.341 3.818 3.960 0.331 0.000 0.220 59 G C 1.683 176.581 174.900 -0.004 0.000 1.130 59 G CA 0.963 46.069 45.100 0.011 0.000 0.760 59 G HN 0.459 nan 8.290 nan 0.000 0.557 60 Q N 0.721 120.527 119.800 0.011 0.000 2.119 60 Q HA -0.012 4.527 4.340 0.331 0.000 0.201 60 Q C 2.429 178.438 176.000 0.016 0.000 0.972 60 Q CA 1.524 57.337 55.803 0.016 0.000 0.847 60 Q CB -0.203 28.545 28.738 0.017 0.000 0.903 60 Q HN 0.427 nan 8.270 nan 0.000 0.433 61 K N -0.601 119.789 120.400 -0.017 0.000 2.026 61 K HA -0.096 4.423 4.320 0.331 0.000 0.208 61 K C 2.062 178.641 176.600 -0.035 0.000 1.048 61 K CA 1.530 57.804 56.287 -0.022 0.000 0.929 61 K CB -0.283 32.191 32.500 -0.043 0.000 0.713 61 K HN 0.114 nan 8.250 nan 0.000 0.439 62 V N 1.700 121.545 119.914 -0.115 0.000 2.287 62 V HA -0.283 4.036 4.120 0.331 0.000 0.248 62 V C 2.485 178.616 176.094 0.061 0.000 1.053 62 V CA 2.065 64.336 62.300 -0.047 0.000 1.027 62 V CB -0.822 30.952 31.823 -0.082 0.000 0.646 62 V HN 0.356 nan 8.190 nan 0.000 0.447 63 A N 0.007 122.885 122.820 0.095 0.000 1.883 63 A HA -0.306 4.213 4.320 0.331 0.000 0.217 63 A C 1.987 179.710 177.584 0.233 0.000 1.186 63 A CA 2.283 54.447 52.037 0.212 0.000 0.624 63 A CB -0.807 18.289 19.000 0.159 0.000 0.822 63 A HN 0.540 nan 8.150 nan 0.000 0.444 64 D N -0.054 120.431 120.400 0.143 0.000 2.116 64 D HA -0.120 4.719 4.640 0.331 0.000 0.193 64 D C 2.201 178.579 176.300 0.129 0.000 0.998 64 D CA 1.827 55.905 54.000 0.130 0.000 0.836 64 D CB -0.462 40.390 40.800 0.086 0.000 0.951 64 D HN 0.445 nan 8.370 nan 0.000 0.449 65 A N 0.037 122.919 122.820 0.103 0.000 1.969 65 A HA -0.078 4.441 4.320 0.331 0.000 0.218 65 A C 2.351 179.991 177.584 0.093 0.000 1.169 65 A CA 0.791 52.877 52.037 0.081 0.000 0.635 65 A CB -0.587 18.444 19.000 0.053 0.000 0.810 65 A HN 0.222 nan 8.150 nan 0.000 0.445 66 L N -0.820 120.483 121.223 0.132 0.000 2.109 66 L HA -0.114 4.424 4.340 0.331 0.000 0.207 66 L C 2.763 179.623 176.870 -0.017 0.000 1.086 66 L CA 1.599 56.517 54.840 0.130 0.000 0.760 66 L CB -0.698 41.508 42.059 0.245 0.000 0.910 66 L HN 0.360 nan 8.230 nan 0.000 0.437 67 T N -1.282 113.342 114.554 0.117 0.000 2.708 67 T HA -0.294 4.255 4.350 0.331 0.000 0.266 67 T C 1.815 176.534 174.700 0.031 0.000 1.037 67 T CA 1.341 63.491 62.100 0.083 0.000 1.146 67 T CB -0.214 68.875 68.868 0.369 0.000 0.865 67 T HN 0.279 nan 8.240 nan 0.000 0.435 68 Q N 0.450 120.317 119.800 0.110 0.000 2.181 68 Q HA -0.084 4.455 4.340 0.331 0.000 0.205 68 Q C 2.458 178.590 176.000 0.221 0.000 0.980 68 Q CA 1.384 57.290 55.803 0.170 0.000 0.862 68 Q CB -0.297 28.523 28.738 0.136 0.000 0.905 68 Q HN 0.595 nan 8.270 nan 0.000 0.429 69 A N -0.557 122.352 122.820 0.147 0.000 1.898 69 A HA -0.122 4.397 4.320 0.331 0.000 0.216 69 A C 2.158 179.836 177.584 0.157 0.000 1.181 69 A CA 1.329 53.494 52.037 0.214 0.000 0.620 69 A CB -0.585 18.567 19.000 0.253 0.000 0.819 69 A HN 0.280 nan 8.150 nan 0.000 0.442 70 V N -0.129 119.712 119.914 -0.123 0.000 2.392 70 V HA -0.257 4.061 4.120 0.331 0.000 0.249 70 V C 2.940 178.890 176.094 -0.239 0.000 1.059 70 V CA 1.929 63.966 62.300 -0.438 0.000 1.051 70 V CB -1.110 30.291 31.823 -0.703 0.000 0.658 70 V HN 0.606 nan 8.190 nan 0.000 0.455 71 A N -0.939 121.785 122.820 -0.161 0.000 2.016 71 A HA -0.106 4.413 4.320 0.331 0.000 0.217 71 A C 1.475 178.806 177.584 -0.421 0.000 1.162 71 A CA 1.084 52.955 52.037 -0.275 0.000 0.662 71 A CB -0.465 18.349 19.000 -0.310 0.000 0.812 71 A HN 0.724 nan 8.150 nan 0.000 0.450 72 H N -1.523 117.534 119.070 -0.022 0.000 2.502 72 H HA 0.390 5.144 4.556 0.330 0.000 0.268 72 H C 0.915 176.249 175.328 0.010 0.000 1.177 72 H CA -0.199 55.846 56.048 -0.004 0.000 0.961 72 H CB 0.055 29.820 29.762 0.004 0.000 1.737 72 H HN 0.335 nan 8.280 nan 0.000 0.569 73 M N -0.151 119.482 119.600 0.054 0.000 2.630 73 M HA -0.083 4.596 4.480 0.331 0.000 0.254 73 M C 0.859 177.185 176.300 0.042 0.000 1.092 73 M CA 1.059 56.397 55.300 0.063 0.000 1.087 73 M CB 0.319 32.918 32.600 -0.002 0.000 1.453 73 M HN 0.401 nan 8.290 nan 0.000 0.509 74 D N -0.050 120.370 120.400 0.033 0.000 2.301 74 D HA -0.023 4.816 4.640 0.331 0.000 0.206 74 D C -0.026 176.294 176.300 0.033 0.000 0.979 74 D CA 0.993 55.007 54.000 0.022 0.000 0.874 74 D CB 0.432 41.237 40.800 0.008 0.000 0.968 74 D HN 0.206 nan 8.370 nan 0.000 0.510 75 D N 0.240 120.674 120.400 0.058 0.000 2.517 75 D HA 0.158 4.997 4.640 0.331 0.000 0.263 75 D C 0.811 177.139 176.300 0.046 0.000 1.233 75 D CA -0.195 53.831 54.000 0.044 0.000 0.849 75 D CB 0.348 41.172 40.800 0.040 0.000 1.261 75 D HN -0.096 nan 8.370 nan 0.000 0.516 76 L N 2.125 123.367 121.223 0.032 0.000 2.179 76 L HA 0.124 4.663 4.340 0.331 0.000 0.208 76 L C -0.707 176.146 176.870 -0.029 0.000 1.096 76 L CA 0.572 55.421 54.840 0.016 0.000 0.779 76 L CB -0.630 41.439 42.059 0.016 0.000 0.922 76 L HN 0.276 nan 8.230 nan 0.000 0.443 77 P HA -0.123 nan 4.420 nan 0.000 0.218 77 P C 1.473 178.741 177.300 -0.054 0.000 1.148 77 P CA 1.342 64.412 63.100 -0.051 0.000 0.822 77 P CB 0.008 31.681 31.700 -0.043 0.000 0.784 78 T N -0.698 113.827 114.554 -0.049 0.000 2.809 78 T HA -0.006 4.542 4.350 0.331 0.000 0.260 78 T C 1.847 176.489 174.700 -0.096 0.000 1.039 78 T CA 1.437 63.501 62.100 -0.061 0.000 1.141 78 T CB -0.815 68.024 68.868 -0.048 0.000 0.869 78 T HN 0.023 nan 8.240 nan 0.000 0.437 79 A N 0.811 123.552 122.820 -0.133 0.000 2.206 79 A HA 0.195 4.714 4.320 0.331 0.000 0.211 79 A C 1.779 179.285 177.584 -0.131 0.000 1.158 79 A CA 0.714 52.616 52.037 -0.226 0.000 0.761 79 A CB -0.321 18.419 19.000 -0.433 0.000 0.801 79 A HN 0.375 nan 8.150 nan 0.000 0.473 80 M N -0.270 119.279 119.600 -0.084 0.000 2.412 80 M HA 0.056 4.735 4.480 0.331 0.000 0.315 80 M C 1.540 177.809 176.300 -0.052 0.000 1.092 80 M CA 0.802 56.064 55.300 -0.062 0.000 0.974 80 M CB -0.235 32.321 32.600 -0.073 0.000 1.437 80 M HN 0.472 nan 8.290 nan 0.000 0.524 81 S N 0.954 116.622 115.700 -0.054 0.000 2.419 81 S HA -0.104 4.565 4.470 0.331 0.000 0.235 81 S C 1.948 176.535 174.600 -0.022 0.000 1.019 81 S CA 1.291 59.464 58.200 -0.045 0.000 0.982 81 S CB -0.422 62.748 63.200 -0.049 0.000 0.789 81 S HN 0.495 nan 8.310 nan 0.000 0.490 82 A N 1.834 124.650 122.820 -0.007 0.000 1.929 82 A HA 0.279 4.798 4.320 0.331 0.000 0.216 82 A C 2.259 179.881 177.584 0.063 0.000 1.176 82 A CA 0.952 53.002 52.037 0.022 0.000 0.628 82 A CB -0.599 18.415 19.000 0.023 0.000 0.816 82 A HN 0.518 nan 8.150 nan 0.000 0.444 83 L N -1.195 120.068 121.223 0.068 0.000 2.131 83 L HA -0.073 4.466 4.340 0.331 0.000 0.206 83 L C 2.779 179.744 176.870 0.160 0.000 1.087 83 L CA 1.197 56.127 54.840 0.150 0.000 0.767 83 L CB -0.614 41.477 42.059 0.054 0.000 0.917 83 L HN 0.412 nan 8.230 nan 0.000 0.441 84 S N 0.148 115.862 115.700 0.023 0.000 2.359 84 S HA -0.257 4.412 4.470 0.331 0.000 0.224 84 S C 1.687 176.288 174.600 0.002 0.000 1.035 84 S CA 2.025 60.208 58.200 -0.029 0.000 1.018 84 S CB -0.176 62.981 63.200 -0.072 0.000 0.876 84 S HN 0.464 nan 8.310 nan 0.000 0.448 85 D N 0.501 120.914 120.400 0.022 0.000 2.117 85 D HA -0.069 4.770 4.640 0.331 0.000 0.198 85 D C 1.947 178.305 176.300 0.096 0.000 0.982 85 D CA 0.823 54.845 54.000 0.037 0.000 0.828 85 D CB -0.437 40.372 40.800 0.015 0.000 0.967 85 D HN 0.355 nan 8.370 nan 0.000 0.464 86 L N -0.196 121.095 121.223 0.114 0.000 2.079 86 L HA -0.151 4.388 4.340 0.331 0.000 0.210 86 L C 1.642 178.510 176.870 -0.003 0.000 1.081 86 L CA 2.005 56.888 54.840 0.072 0.000 0.752 86 L CB -0.529 41.589 42.059 0.097 0.000 0.896 86 L HN 0.117 nan 8.230 nan 0.000 0.433 87 H N -1.742 117.348 119.070 0.035 0.000 2.582 87 H HA 0.387 5.023 4.556 0.132 0.000 0.269 87 H C 1.849 177.176 175.328 -0.003 0.000 0.962 87 H CA 0.784 56.871 56.048 0.065 0.000 1.230 87 H CB 0.190 30.052 29.762 0.166 0.000 1.445 87 H HN 0.430 nan 8.280 nan 0.000 0.528 88 A N -1.154 121.632 122.820 -0.057 0.000 2.167 88 A HA 0.089 4.607 4.320 0.331 0.000 0.208 88 A C 1.405 178.902 177.584 -0.145 0.000 1.198 88 A CA 0.288 52.018 52.037 -0.511 0.000 0.863 88 A CB 0.030 18.522 19.000 -0.847 0.000 0.904 88 A HN 0.417 nan 8.150 nan 0.000 0.484 89 Y N -0.454 119.787 120.300 -0.099 0.000 2.678 89 Y HA 0.259 5.005 4.550 0.325 0.000 0.274 89 Y C 2.052 177.958 175.900 0.011 0.000 1.114 89 Y CA 0.819 58.912 58.100 -0.012 0.000 1.274 89 Y CB 0.131 38.574 38.460 -0.028 0.000 1.438 89 Y HN 0.030 nan 8.280 nan 0.000 0.493 90 K N 0.414 120.889 120.400 0.125 0.000 1.971 90 K HA -0.183 4.336 4.320 0.331 0.000 0.221 90 K C 1.744 178.310 176.600 -0.056 0.000 1.050 90 K CA 2.542 58.840 56.287 0.018 0.000 0.967 90 K CB -0.535 31.987 32.500 0.036 0.000 0.733 90 K HN 0.307 nan 8.250 nan 0.000 0.445 91 L N -0.565 120.631 121.223 -0.046 0.000 2.253 91 L HA 0.098 4.637 4.340 0.331 0.000 0.205 91 L C 0.628 177.536 176.870 0.064 0.000 1.078 91 L CA -0.218 54.600 54.840 -0.037 0.000 0.805 91 L CB -0.003 41.989 42.059 -0.112 0.000 0.963 91 L HN 0.276 nan 8.230 nan 0.000 0.459 92 R N 1.511 122.079 120.500 0.113 0.000 2.496 92 R HA -0.134 4.405 4.340 0.331 0.000 0.326 92 R C -1.524 174.966 176.300 0.315 0.000 1.032 92 R CA 0.083 56.354 56.100 0.286 0.000 0.827 92 R CB -1.504 28.968 30.300 0.286 0.000 2.368 92 R HN 0.050 nan 8.270 nan 0.000 0.490 93 V N 4.777 124.832 119.914 0.234 0.000 2.432 93 V HA 0.157 4.476 4.120 0.331 0.000 0.275 93 V C 1.171 177.412 176.094 0.245 0.000 1.043 93 V CA -0.479 61.786 62.300 -0.059 0.000 0.925 93 V CB 1.464 33.046 31.823 -0.401 0.000 0.985 93 V HN 0.496 nan 8.190 nan 0.000 0.466 94 D N 6.523 127.031 120.400 0.180 0.000 2.450 94 D HA 0.043 4.882 4.640 0.331 0.000 0.247 94 D C -1.481 174.931 176.300 0.187 0.000 1.162 94 D CA -1.163 52.926 54.000 0.148 0.000 0.879 94 D CB 1.897 42.766 40.800 0.115 0.000 1.163 94 D HN 0.249 nan 8.370 nan 0.000 0.472 95 P HA -0.235 nan 4.420 nan 0.000 0.219 95 P C 1.534 178.889 177.300 0.091 0.000 1.151 95 P CA 1.309 64.531 63.100 0.203 0.000 0.850 95 P CB 0.001 31.725 31.700 0.039 0.000 0.784 96 V N -3.000 116.861 119.914 -0.089 0.000 2.594 96 V HA -0.209 4.109 4.120 0.331 0.000 0.253 96 V C 1.845 177.517 176.094 -0.704 0.000 1.069 96 V CA 1.953 64.024 62.300 -0.381 0.000 1.082 96 V CB -1.412 30.171 31.823 -0.400 0.000 0.680 96 V HN 0.112 nan 8.190 nan 0.000 0.469 97 N N 0.255 118.729 118.700 -0.377 0.000 2.331 97 N HA -0.007 4.931 4.740 0.331 0.000 0.180 97 N C 1.613 176.922 175.510 -0.335 0.000 1.019 97 N CA 1.660 54.499 53.050 -0.351 0.000 0.881 97 N CB -0.310 38.035 38.487 -0.237 0.000 0.972 97 N HN 0.608 nan 8.380 nan 0.000 0.435 98 F N 1.843 121.669 119.950 -0.206 0.000 2.163 98 F HA 0.014 4.733 4.527 0.320 0.000 0.297 98 F C 2.352 178.068 175.800 -0.141 0.000 1.094 98 F CA 0.850 58.767 58.000 -0.139 0.000 1.290 98 F CB -0.091 38.840 39.000 -0.115 0.000 1.017 98 F HN -0.117 nan 8.300 nan 0.000 0.483 99 K N -0.332 120.040 120.400 -0.046 0.000 2.063 99 K HA -0.180 4.339 4.320 0.331 0.000 0.208 99 K C 1.903 178.479 176.600 -0.039 0.000 1.048 99 K CA 1.497 57.738 56.287 -0.076 0.000 0.928 99 K CB -0.425 31.965 32.500 -0.183 0.000 0.713 99 K HN 0.096 nan 8.250 nan 0.000 0.442 100 F N 0.917 120.699 119.950 -0.281 0.000 2.069 100 F HA -0.190 4.530 4.527 0.322 0.000 0.298 100 F C 2.264 177.921 175.800 -0.238 0.000 1.113 100 F CA 0.797 58.453 58.000 -0.574 0.000 1.214 100 F CB -1.164 37.358 39.000 -0.796 0.000 0.978 100 F HN -0.022 nan 8.300 nan 0.000 0.474 101 L N -0.370 120.864 121.223 0.019 0.000 2.056 101 L HA -0.152 4.387 4.340 0.331 0.000 0.207 101 L C 2.434 179.265 176.870 -0.065 0.000 1.078 101 L CA 1.663 56.476 54.840 -0.046 0.000 0.749 101 L CB -1.098 40.887 42.059 -0.123 0.000 0.901 101 L HN 0.007 nan 8.230 nan 0.000 0.433 102 S N -1.022 114.660 115.700 -0.032 0.000 2.368 102 S HA -0.350 4.318 4.470 0.331 0.000 0.226 102 S C 1.964 176.656 174.600 0.155 0.000 1.044 102 S CA 1.763 59.965 58.200 0.002 0.000 1.062 102 S CB -0.691 62.607 63.200 0.164 0.000 0.931 102 S HN 0.806 nan 8.310 nan 0.000 0.440 103 H N 0.388 119.533 119.070 0.125 0.000 2.319 103 H HA -0.101 4.652 4.556 0.328 0.000 0.299 103 H C 2.185 177.598 175.328 0.142 0.000 1.092 103 H CA 1.981 58.135 56.048 0.176 0.000 1.302 103 H CB -0.827 29.049 29.762 0.190 0.000 1.373 103 H HN 0.396 nan 8.280 nan 0.000 0.497 104 C N 0.041 119.328 119.300 -0.023 0.000 2.419 104 C HA -0.034 4.625 4.460 0.331 0.000 0.281 104 C C 2.945 177.869 174.990 -0.110 0.000 1.336 104 C CA 0.750 59.714 59.018 -0.089 0.000 1.770 104 C CB -1.185 26.574 27.740 0.031 0.000 1.929 104 C HN 0.549 nan 8.230 nan 0.000 0.509 105 L N 0.061 121.229 121.223 -0.093 0.000 2.056 105 L HA -0.137 4.402 4.340 0.331 0.000 0.207 105 L C 2.507 179.408 176.870 0.052 0.000 1.078 105 L CA 1.370 56.164 54.840 -0.076 0.000 0.749 105 L CB -0.481 41.377 42.059 -0.335 0.000 0.901 105 L HN 0.343 nan 8.230 nan 0.000 0.433 106 L N -1.272 120.030 121.223 0.133 0.000 2.046 106 L HA -0.212 4.327 4.340 0.331 0.000 0.208 106 L C 2.508 179.192 176.870 -0.310 0.000 1.077 106 L CA 0.863 55.748 54.840 0.075 0.000 0.747 106 L CB -0.624 41.567 42.059 0.220 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 V N -0.435 119.296 119.914 -0.306 0.000 2.255 107 V HA -0.321 3.998 4.120 0.331 0.000 0.247 107 V C 2.574 178.489 176.094 -0.299 0.000 1.051 107 V CA 2.503 64.599 62.300 -0.340 0.000 1.018 107 V CB -0.883 30.759 31.823 -0.302 0.000 0.641 107 V HN 0.488 nan 8.190 nan 0.000 0.445 108 T N 0.504 114.933 114.554 -0.208 0.000 2.652 108 T HA -0.176 4.372 4.350 0.331 0.000 0.267 108 T C 1.892 176.427 174.700 -0.276 0.000 1.039 108 T CA 1.713 63.713 62.100 -0.166 0.000 1.153 108 T CB -0.387 68.408 68.868 -0.122 0.000 0.863 108 T HN 0.291 nan 8.240 nan 0.000 0.428 109 L N 0.620 121.661 121.223 -0.302 0.000 2.131 109 L HA -0.102 4.437 4.340 0.331 0.000 0.210 109 L C 2.964 179.610 176.870 -0.374 0.000 1.092 109 L CA 1.049 55.711 54.840 -0.297 0.000 0.759 109 L CB -0.632 41.400 42.059 -0.045 0.000 0.903 109 L HN 0.273 nan 8.230 nan 0.000 0.435 110 A N -1.098 121.299 122.820 -0.705 0.000 1.929 110 A HA -0.177 4.342 4.320 0.331 0.000 0.216 110 A C 2.369 179.723 177.584 -0.384 0.000 1.176 110 A CA 1.471 53.011 52.037 -0.828 0.000 0.628 110 A CB -0.922 17.358 19.000 -1.201 0.000 0.816 110 A HN 0.498 nan 8.150 nan 0.000 0.444 111 C N -1.544 117.554 119.300 -0.336 0.000 2.446 111 C HA -0.025 4.634 4.460 0.331 0.000 0.277 111 C C 2.558 177.329 174.990 -0.364 0.000 1.275 111 C CA 0.957 59.799 59.018 -0.294 0.000 1.727 111 C CB -1.331 26.248 27.740 -0.268 0.000 2.010 111 C HN 0.645 nan 8.230 nan 0.000 0.486 112 H N -1.822 117.012 119.070 -0.393 0.000 2.486 112 H HA 0.056 4.813 4.556 0.335 0.000 0.287 112 H C 0.242 175.221 175.328 -0.581 0.000 1.010 112 H CA 1.001 56.741 56.048 -0.514 0.000 1.324 112 H CB 0.072 29.352 29.762 -0.805 0.000 1.446 112 H HN 0.596 nan 8.280 nan 0.000 0.537 113 H N 0.621 119.616 119.070 -0.124 0.000 2.386 113 H HA 0.116 4.870 4.556 0.329 0.000 0.232 113 H C -1.625 173.700 175.328 -0.004 0.000 1.416 113 H CA -1.586 54.428 56.048 -0.056 0.000 1.285 113 H CB 1.141 30.877 29.762 -0.043 0.000 1.625 113 H HN 0.216 nan 8.280 nan 0.000 0.521 114 P HA -0.193 nan 4.420 nan 0.000 0.218 114 P C 1.451 178.831 177.300 0.134 0.000 1.148 114 P CA 1.254 64.408 63.100 0.090 0.000 0.822 114 P CB 0.431 32.146 31.700 0.025 0.000 0.784 115 A N -0.114 122.775 122.820 0.115 0.000 1.968 115 A HA -0.124 4.394 4.320 0.331 0.000 0.217 115 A C 2.121 179.764 177.584 0.098 0.000 1.169 115 A CA 1.352 53.444 52.037 0.092 0.000 0.638 115 A CB -0.889 18.155 19.000 0.073 0.000 0.812 115 A HN 0.084 nan 8.150 nan 0.000 0.446 116 E N -1.154 119.122 120.200 0.126 0.000 2.158 116 E HA 0.041 4.590 4.350 0.331 0.000 0.191 116 E C 0.424 177.122 176.600 0.162 0.000 0.982 116 E CA 0.228 56.694 56.400 0.109 0.000 0.823 116 E CB -0.200 29.537 29.700 0.062 0.000 0.766 116 E HN 0.516 nan 8.360 nan 0.000 0.468 117 F N 2.567 122.542 119.950 0.042 0.000 2.668 117 F HA 0.048 4.773 4.527 0.329 0.000 0.365 117 F C 0.345 176.180 175.800 0.059 0.000 1.165 117 F CA -0.244 57.781 58.000 0.041 0.000 1.344 117 F CB -0.876 38.129 39.000 0.008 0.000 1.658 117 F HN -0.203 nan 8.300 nan 0.000 0.620 118 T N 0.318 114.837 114.554 -0.058 0.000 2.860 118 T HA 0.169 4.717 4.350 0.331 0.000 0.299 118 T C -1.373 173.218 174.700 -0.181 0.000 1.045 118 T CA -1.453 60.600 62.100 -0.079 0.000 1.071 118 T CB 1.194 70.041 68.868 -0.035 0.000 0.985 118 T HN 0.089 nan 8.240 nan 0.000 0.537 119 P HA -0.175 nan 4.420 nan 0.000 0.217 119 P C 1.704 178.924 177.300 -0.133 0.000 1.158 119 P CA 2.012 65.040 63.100 -0.119 0.000 0.887 119 P CB -0.347 31.312 31.700 -0.069 0.000 0.792 120 A N -1.152 121.612 122.820 -0.093 0.000 1.930 120 A HA -0.137 4.382 4.320 0.331 0.000 0.217 120 A C 2.265 179.803 177.584 -0.076 0.000 1.175 120 A CA 1.820 53.810 52.037 -0.078 0.000 0.627 120 A CB -1.523 17.446 19.000 -0.053 0.000 0.815 120 A HN 0.067 nan 8.150 nan 0.000 0.443 121 V N -0.821 119.045 119.914 -0.081 0.000 2.346 121 V HA -0.224 4.094 4.120 0.331 0.000 0.244 121 V C 2.323 178.385 176.094 -0.054 0.000 1.037 121 V CA 1.888 64.155 62.300 -0.054 0.000 1.029 121 V CB -1.241 30.568 31.823 -0.023 0.000 0.663 121 V HN 0.840 nan 8.190 nan 0.000 0.454 122 H N 0.813 119.660 119.070 -0.372 0.000 2.292 122 H HA -0.314 4.440 4.556 0.330 0.000 0.292 122 H C 2.246 177.487 175.328 -0.145 0.000 1.100 122 H CA 1.882 57.664 56.048 -0.444 0.000 1.238 122 H CB 0.059 29.300 29.762 -0.868 0.000 1.355 122 H HN 0.417 nan 8.280 nan 0.000 0.484 123 A N 0.101 122.850 122.820 -0.119 0.000 1.883 123 A HA -0.195 4.324 4.320 0.331 0.000 0.217 123 A C 2.644 180.207 177.584 -0.036 0.000 1.186 123 A CA 1.998 53.965 52.037 -0.116 0.000 0.624 123 A CB -0.854 18.069 19.000 -0.129 0.000 0.822 123 A HN 0.532 nan 8.150 nan 0.000 0.444 124 S N -0.269 115.411 115.700 -0.034 0.000 2.383 124 S HA -0.064 4.605 4.470 0.331 0.000 0.227 124 S C 1.776 176.360 174.600 -0.027 0.000 1.026 124 S CA 1.428 59.612 58.200 -0.028 0.000 0.981 124 S CB -0.410 62.764 63.200 -0.043 0.000 0.818 124 S HN 0.473 nan 8.310 nan 0.000 0.472 125 L N 1.100 122.299 121.223 -0.041 0.000 2.156 125 L HA -0.096 4.442 4.340 0.331 0.000 0.208 125 L C 2.292 179.015 176.870 -0.245 0.000 1.095 125 L CA 1.128 55.846 54.840 -0.203 0.000 0.770 125 L CB -0.469 41.504 42.059 -0.142 0.000 0.914 125 L HN 0.215 nan 8.230 nan 0.000 0.439 126 D N 0.309 120.729 120.400 0.033 0.000 2.084 126 D HA -0.204 4.634 4.640 0.331 0.000 0.194 126 D C 2.156 178.499 176.300 0.071 0.000 0.990 126 D CA 1.440 55.519 54.000 0.131 0.000 0.826 126 D CB 0.151 41.046 40.800 0.160 0.000 0.971 126 D HN 0.096 nan 8.370 nan 0.000 0.453 127 K N -0.834 119.588 120.400 0.037 0.000 2.063 127 K HA -0.160 4.359 4.320 0.331 0.000 0.208 127 K C 2.129 178.758 176.600 0.049 0.000 1.048 127 K CA 1.198 57.506 56.287 0.035 0.000 0.928 127 K CB -0.394 32.120 32.500 0.024 0.000 0.713 127 K HN 0.229 nan 8.250 nan 0.000 0.442 128 F N 0.932 120.808 119.950 -0.125 0.000 2.146 128 F HA -0.143 4.590 4.527 0.344 0.000 0.298 128 F C 1.691 177.481 175.800 -0.017 0.000 1.096 128 F CA 1.212 59.129 58.000 -0.139 0.000 1.275 128 F CB -0.198 38.649 39.000 -0.255 0.000 1.008 128 F HN -0.136 nan 8.300 nan 0.000 0.480 129 F N 0.767 120.571 119.950 -0.244 0.000 2.234 129 F HA -0.092 4.651 4.527 0.359 0.000 0.299 129 F C 2.944 178.623 175.800 -0.201 0.000 1.087 129 F CA 1.076 58.899 58.000 -0.296 0.000 1.340 129 F CB -1.697 37.285 39.000 -0.031 0.000 1.031 129 F HN 0.208 nan 8.300 nan 0.000 0.500 130 S N -0.394 115.340 115.700 0.058 0.000 2.501 130 S HA 0.187 4.856 4.470 0.331 0.000 0.220 130 S C 2.048 176.605 174.600 -0.072 0.000 0.997 130 S CA 0.421 58.621 58.200 0.000 0.000 0.919 130 S CB -0.424 62.794 63.200 0.030 0.000 0.778 130 S HN 0.158 nan 8.310 nan 0.000 0.523 131 A N 1.330 124.095 122.820 -0.091 0.000 1.968 131 A HA 0.218 4.737 4.320 0.331 0.000 0.217 131 A C 2.240 179.729 177.584 -0.158 0.000 1.169 131 A CA 1.196 53.173 52.037 -0.099 0.000 0.638 131 A CB -0.778 18.195 19.000 -0.046 0.000 0.812 131 A HN 0.432 nan 8.150 nan 0.000 0.446 132 V N -0.361 119.404 119.914 -0.249 0.000 2.379 132 V HA -0.166 4.153 4.120 0.331 0.000 0.245 132 V C 2.733 178.688 176.094 -0.232 0.000 1.044 132 V CA 2.217 64.362 62.300 -0.258 0.000 1.036 132 V CB -0.605 30.996 31.823 -0.370 0.000 0.664 132 V HN 0.534 nan 8.190 nan 0.000 0.453 133 S N -0.394 115.180 115.700 -0.211 0.000 2.382 133 S HA -0.195 4.474 4.470 0.331 0.000 0.228 133 S C 2.080 176.400 174.600 -0.468 0.000 1.027 133 S CA 1.894 59.881 58.200 -0.354 0.000 0.991 133 S CB -0.342 62.759 63.200 -0.165 0.000 0.823 133 S HN 0.665 nan 8.310 nan 0.000 0.469 134 T N 2.088 116.479 114.554 -0.271 0.000 2.708 134 T HA -0.058 4.491 4.350 0.331 0.000 0.266 134 T C 1.969 176.537 174.700 -0.218 0.000 1.037 134 T CA 1.245 63.215 62.100 -0.216 0.000 1.146 134 T CB -0.423 68.368 68.868 -0.128 0.000 0.865 134 T HN 0.182 nan 8.240 nan 0.000 0.435 135 V N 1.855 121.650 119.914 -0.198 0.000 2.252 135 V HA -0.179 4.140 4.120 0.331 0.000 0.249 135 V C 2.512 178.470 176.094 -0.227 0.000 1.056 135 V CA 1.681 63.876 62.300 -0.175 0.000 1.022 135 V CB -0.817 30.922 31.823 -0.140 0.000 0.641 135 V HN 0.454 nan 8.190 nan 0.000 0.445 136 L N 0.719 121.756 121.223 -0.309 0.000 2.189 136 L HA -0.143 4.395 4.340 0.331 0.000 0.214 136 L C 1.892 178.520 176.870 -0.403 0.000 1.097 136 L CA 1.838 56.456 54.840 -0.369 0.000 0.764 136 L CB -0.973 40.790 42.059 -0.494 0.000 0.900 136 L HN 0.589 nan 8.230 nan 0.000 0.436 137 T N -4.207 110.073 114.554 -0.457 0.000 3.256 137 T HA 0.197 4.746 4.350 0.331 0.000 0.237 137 T C 1.162 175.661 174.700 -0.335 0.000 0.908 137 T CA 0.103 61.993 62.100 -0.349 0.000 0.966 137 T CB 0.213 68.990 68.868 -0.151 0.000 1.134 137 T HN 0.319 nan 8.240 nan 0.000 0.573 138 S N 2.010 117.472 115.700 -0.396 0.000 2.357 138 S HA 0.129 4.798 4.470 0.331 0.000 0.209 138 S C 1.489 175.953 174.600 -0.226 0.000 1.023 138 S CA -0.301 57.755 58.200 -0.241 0.000 0.933 138 S CB -0.313 62.784 63.200 -0.172 0.000 0.897 138 S HN 0.486 nan 8.310 nan 0.000 0.529 139 K N 0.532 120.776 120.400 -0.259 0.000 2.504 139 K HA 0.213 4.732 4.320 0.331 0.000 0.199 139 K C 0.590 177.204 176.600 0.023 0.000 1.028 139 K CA -0.157 56.063 56.287 -0.110 0.000 1.164 139 K CB -0.290 32.148 32.500 -0.103 0.000 0.877 139 K HN 0.327 nan 8.250 nan 0.000 0.508 140 Y N 1.344 121.706 120.300 0.103 0.000 2.219 140 Y HA -0.261 4.487 4.550 0.330 0.000 0.283 140 Y C 0.955 176.939 175.900 0.141 0.000 1.191 140 Y CA 1.238 59.409 58.100 0.117 0.000 1.199 140 Y CB -0.155 38.341 38.460 0.060 0.000 0.972 140 Y HN 0.095 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.648 120.500 0.247 0.000 2.786 141 R HA 0.000 4.539 4.340 0.331 0.000 0.208 141 R CA 0.000 56.205 56.100 0.175 0.000 0.921 141 R CB 0.000 30.381 30.300 0.135 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535