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 3hgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNRIMVPVD GSKGAVKALE KGVGLQQLTG AELYILCVFK HHSLLEASLS DATA SEQUENCE MARPEQLDIP DDALKDYATE IAVQAKTRAT ELGVPADKVR AFVKGGRPSR DATA SEQUENCE TIVRFARKRE CDLVVIGAQG TNGDKSLLLG SVAQRVAGSA HCPVLVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.039 176.300 -0.435 0.000 1.140 1 M CA 0.000 55.083 55.300 -0.361 0.000 0.988 1 M CB 0.000 32.267 32.600 -0.554 0.000 1.302 2 F N 2.993 122.938 119.950 -0.009 0.000 2.426 2 F HA 0.578 5.097 4.527 -0.013 0.000 0.348 2 F C 0.777 176.572 175.800 -0.009 0.000 1.124 2 F CA -0.661 57.332 58.000 -0.012 0.000 1.008 2 F CB 0.932 39.926 39.000 -0.010 0.000 1.139 2 F HN 0.037 nan 8.300 nan 0.000 0.452 3 N N 1.525 120.322 118.700 0.162 0.000 2.414 3 N HA 0.069 4.803 4.740 -0.009 0.000 0.177 3 N C 0.092 175.635 175.510 0.056 0.000 1.062 3 N CA 0.293 53.392 53.050 0.083 0.000 0.890 3 N CB 0.489 39.002 38.487 0.042 0.000 1.070 3 N HN 0.475 nan 8.380 nan 0.000 0.454 4 R N 0.725 121.248 120.500 0.037 0.000 2.539 4 R HA 0.409 4.743 4.340 -0.009 0.000 0.295 4 R C -1.545 174.727 176.300 -0.047 0.000 1.138 4 R CA -0.262 55.806 56.100 -0.054 0.000 0.936 4 R CB 0.638 30.818 30.300 -0.200 0.000 1.182 4 R HN -0.089 nan 8.270 nan 0.000 0.459 5 I N 4.934 125.499 120.570 -0.008 0.000 2.336 5 I HA 0.338 4.502 4.170 -0.009 0.000 0.292 5 I C 0.148 176.294 176.117 0.047 0.000 0.991 5 I CA -0.602 60.681 61.300 -0.027 0.000 1.227 5 I CB 1.860 39.837 38.000 -0.038 0.000 1.366 5 I HN 0.497 nan 8.210 nan 0.000 0.466 6 M N 7.292 126.913 119.600 0.036 0.000 2.238 6 M HA 0.500 4.974 4.480 -0.009 0.000 0.350 6 M C -1.534 174.795 176.300 0.049 0.000 1.138 6 M CA -0.582 54.788 55.300 0.117 0.000 1.040 6 M CB 1.482 34.172 32.600 0.148 0.000 1.639 6 M HN 0.314 nan 8.290 nan 0.000 0.451 7 V N 7.199 127.148 119.914 0.059 0.000 2.325 7 V HA 0.406 4.520 4.120 -0.009 0.000 0.280 7 V C -2.368 173.717 176.094 -0.014 0.000 1.016 7 V CA -1.525 60.782 62.300 0.011 0.000 0.818 7 V CB 1.012 32.843 31.823 0.013 0.000 1.019 7 V HN 0.727 nan 8.190 nan 0.000 0.434 8 P HA 0.279 nan 4.420 nan 0.000 0.276 8 P C -0.560 176.707 177.300 -0.054 0.000 1.243 8 P CA 0.047 63.107 63.100 -0.068 0.000 0.768 8 P CB 1.178 32.838 31.700 -0.067 0.000 0.856 9 V N 0.160 120.036 119.914 -0.063 0.000 2.735 9 V HA 0.650 4.764 4.120 -0.009 0.000 0.310 9 V C 0.092 176.139 176.094 -0.078 0.000 1.061 9 V CA -0.741 61.524 62.300 -0.059 0.000 0.913 9 V CB 2.422 34.213 31.823 -0.054 0.000 1.005 9 V HN 0.499 nan 8.190 nan 0.000 0.428 10 D N 1.091 121.447 120.400 -0.073 0.000 2.540 10 D HA 0.281 4.915 4.640 -0.009 0.000 0.229 10 D C 1.214 177.453 176.300 -0.102 0.000 1.250 10 D CA 0.420 54.367 54.000 -0.087 0.000 0.817 10 D CB 0.481 41.251 40.800 -0.049 0.000 1.060 10 D HN 1.708 nan 8.370 nan 0.000 0.508 11 G N 0.689 109.433 108.800 -0.093 0.000 2.148 11 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.254 11 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.254 11 G C 0.346 175.248 174.900 0.003 0.000 0.981 11 G CA 0.523 45.588 45.100 -0.058 0.000 0.670 11 G HN 0.888 nan 8.290 nan 0.000 0.528 12 S N -1.102 114.595 115.700 -0.004 0.000 2.687 12 S HA 0.674 5.139 4.470 -0.009 0.000 0.283 12 S C 1.225 175.827 174.600 0.003 0.000 1.170 12 S CA 0.069 58.274 58.200 0.009 0.000 1.008 12 S CB 1.841 65.044 63.200 0.005 0.000 1.026 12 S HN 0.256 nan 8.310 nan 0.000 0.541 13 K N 0.907 121.311 120.400 0.007 0.000 2.148 13 K HA -0.012 4.302 4.320 -0.009 0.000 0.204 13 K C 2.187 178.787 176.600 -0.001 0.000 1.050 13 K CA 1.210 57.499 56.287 0.004 0.000 0.942 13 K CB -0.783 31.721 32.500 0.006 0.000 0.724 13 K HN 0.813 nan 8.250 nan 0.000 0.446 14 G N 1.280 110.080 108.800 -0.002 0.000 2.418 14 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.217 14 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.217 14 G C 1.613 176.507 174.900 -0.009 0.000 1.158 14 G CA 0.927 46.024 45.100 -0.005 0.000 0.771 14 G HN 0.348 nan 8.290 nan 0.000 0.545 15 A N 0.093 122.906 122.820 -0.012 0.000 1.930 15 A HA 0.125 4.440 4.320 -0.009 0.000 0.217 15 A C 2.583 180.158 177.584 -0.015 0.000 1.175 15 A CA 1.680 53.706 52.037 -0.018 0.000 0.627 15 A CB -0.507 18.477 19.000 -0.026 0.000 0.815 15 A HN 0.247 nan 8.150 nan 0.000 0.443 16 V N 0.560 120.467 119.914 -0.011 0.000 2.343 16 V HA -0.238 3.876 4.120 -0.009 0.000 0.247 16 V C 2.478 178.568 176.094 -0.007 0.000 1.051 16 V CA 2.092 64.388 62.300 -0.008 0.000 1.036 16 V CB -0.584 31.237 31.823 -0.004 0.000 0.654 16 V HN 0.429 nan 8.190 nan 0.000 0.451 17 K N 0.462 120.859 120.400 -0.006 0.000 2.097 17 K HA -0.072 4.242 4.320 -0.009 0.000 0.206 17 K C 2.303 178.898 176.600 -0.009 0.000 1.049 17 K CA 1.533 57.816 56.287 -0.006 0.000 0.933 17 K CB -0.750 31.747 32.500 -0.005 0.000 0.717 17 K HN 0.483 nan 8.250 nan 0.000 0.442 18 A N 1.607 124.420 122.820 -0.012 0.000 1.877 18 A HA -0.163 4.151 4.320 -0.009 0.000 0.216 18 A C 2.236 179.811 177.584 -0.016 0.000 1.186 18 A CA 1.322 53.349 52.037 -0.017 0.000 0.620 18 A CB -0.638 18.349 19.000 -0.021 0.000 0.822 18 A HN 0.227 nan 8.150 nan 0.000 0.443 19 L N 0.205 121.421 121.223 -0.012 0.000 2.042 19 L HA -0.189 4.145 4.340 -0.009 0.000 0.210 19 L C 2.162 179.031 176.870 -0.003 0.000 1.076 19 L CA 2.532 57.368 54.840 -0.006 0.000 0.749 19 L CB -0.678 41.377 42.059 -0.006 0.000 0.893 19 L HN 0.544 nan 8.230 nan 0.000 0.432 20 E N -0.846 119.352 120.200 -0.003 0.000 2.110 20 E HA -0.208 4.137 4.350 -0.009 0.000 0.193 20 E C 2.031 178.631 176.600 0.000 0.000 0.988 20 E CA 1.031 57.431 56.400 0.000 0.000 0.804 20 E CB -0.034 29.666 29.700 0.000 0.000 0.745 20 E HN 0.363 nan 8.360 nan 0.000 0.458 21 K N 0.005 120.402 120.400 -0.005 0.000 2.103 21 K HA -0.041 4.273 4.320 -0.009 0.000 0.204 21 K C 2.205 178.798 176.600 -0.011 0.000 1.052 21 K CA 1.015 57.298 56.287 -0.007 0.000 0.945 21 K CB -0.592 31.900 32.500 -0.013 0.000 0.722 21 K HN 0.198 nan 8.250 nan 0.000 0.443 22 G N 1.191 109.981 108.800 -0.017 0.000 2.440 22 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.218 22 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.218 22 G C 1.692 176.595 174.900 0.004 0.000 1.154 22 G CA 0.856 45.945 45.100 -0.018 0.000 0.767 22 G HN 0.119 nan 8.290 nan 0.000 0.552 23 V N 1.488 121.408 119.914 0.010 0.000 2.343 23 V HA -0.070 4.045 4.120 -0.009 0.000 0.247 23 V C 3.142 179.250 176.094 0.023 0.000 1.051 23 V CA 2.002 64.314 62.300 0.019 0.000 1.036 23 V CB -1.015 30.817 31.823 0.016 0.000 0.654 23 V HN 0.446 nan 8.190 nan 0.000 0.451 24 G N -0.327 108.484 108.800 0.018 0.000 2.440 24 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.218 24 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.218 24 G C 1.603 176.524 174.900 0.035 0.000 1.154 24 G CA 0.983 46.097 45.100 0.023 0.000 0.767 24 G HN 0.466 nan 8.290 nan 0.000 0.552 25 L N -0.231 121.013 121.223 0.035 0.000 2.093 25 L HA -0.073 4.261 4.340 -0.009 0.000 0.208 25 L C 3.012 179.928 176.870 0.077 0.000 1.085 25 L CA 0.965 55.843 54.840 0.063 0.000 0.755 25 L CB -0.337 41.743 42.059 0.036 0.000 0.904 25 L HN 0.209 nan 8.230 nan 0.000 0.435 26 Q N 0.202 120.035 119.800 0.055 0.000 2.061 26 Q HA -0.253 4.082 4.340 -0.009 0.000 0.204 26 Q C 2.125 178.160 176.000 0.058 0.000 0.984 26 Q CA 1.759 57.599 55.803 0.062 0.000 0.846 26 Q CB -0.085 28.685 28.738 0.054 0.000 0.902 26 Q HN 0.517 nan 8.270 nan 0.000 0.421 27 Q N -0.041 119.788 119.800 0.047 0.000 2.167 27 Q HA -0.109 4.225 4.340 -0.009 0.000 0.202 27 Q C 2.152 178.177 176.000 0.042 0.000 0.970 27 Q CA 0.653 56.480 55.803 0.040 0.000 0.855 27 Q CB -0.228 28.529 28.738 0.031 0.000 0.911 27 Q HN 0.272 nan 8.270 nan 0.000 0.438 28 L N 0.705 121.958 121.223 0.051 0.000 2.109 28 L HA -0.105 4.230 4.340 -0.009 0.000 0.207 28 L C 2.113 179.015 176.870 0.053 0.000 1.086 28 L CA 2.178 57.049 54.840 0.051 0.000 0.760 28 L CB -0.435 41.662 42.059 0.064 0.000 0.910 28 L HN 0.320 nan 8.230 nan 0.000 0.437 29 T N -5.515 109.082 114.554 0.072 0.000 2.971 29 T HA 0.319 4.664 4.350 -0.009 0.000 0.252 29 T C 1.384 176.120 174.700 0.060 0.000 1.022 29 T CA 0.309 62.451 62.100 0.071 0.000 0.980 29 T CB 0.134 69.076 68.868 0.124 0.000 1.044 29 T HN 0.449 nan 8.240 nan 0.000 0.501 30 G N 1.844 110.680 108.800 0.060 0.000 2.198 30 G HA2 -0.019 3.936 3.960 -0.009 0.000 0.260 30 G HA3 -0.019 3.936 3.960 -0.009 0.000 0.260 30 G C 0.336 175.275 174.900 0.065 0.000 1.025 30 G CA 0.082 45.215 45.100 0.054 0.000 0.769 30 G HN 1.175 nan 8.290 nan 0.000 0.507 31 A N -0.581 122.288 122.820 0.082 0.000 2.346 31 A HA 0.624 4.939 4.320 -0.009 0.000 0.252 31 A C 0.632 178.273 177.584 0.095 0.000 1.089 31 A CA 0.034 52.125 52.037 0.090 0.000 0.797 31 A CB 0.386 19.453 19.000 0.112 0.000 1.047 31 A HN 0.544 nan 8.150 nan 0.000 0.494 32 E N -0.875 119.388 120.200 0.104 0.000 2.383 32 E HA 0.307 4.652 4.350 -0.009 0.000 0.264 32 E C -1.225 175.492 176.600 0.194 0.000 1.050 32 E CA -0.237 56.263 56.400 0.167 0.000 0.896 32 E CB 0.885 30.709 29.700 0.207 0.000 0.982 32 E HN 0.383 nan 8.360 nan 0.000 0.424 33 L N 3.771 125.154 121.223 0.267 0.000 2.319 33 L HA 0.281 4.615 4.340 -0.009 0.000 0.281 33 L C -1.740 175.398 176.870 0.446 0.000 1.005 33 L CA -0.533 54.464 54.840 0.262 0.000 0.828 33 L CB 0.554 42.702 42.059 0.147 0.000 1.227 33 L HN 0.366 nan 8.230 nan 0.000 0.415 34 Y N 5.714 126.119 120.300 0.176 0.000 2.342 34 Y HA 0.523 5.069 4.550 -0.008 0.000 0.338 34 Y C -0.009 176.018 175.900 0.211 0.000 0.965 34 Y CA -0.917 57.367 58.100 0.306 0.000 1.159 34 Y CB 1.275 39.975 38.460 0.399 0.000 1.157 34 Y HN 0.412 nan 8.280 nan 0.000 0.486 35 I N 5.320 126.053 120.570 0.272 0.000 2.336 35 I HA 0.321 4.485 4.170 -0.009 0.000 0.292 35 I C -1.004 175.165 176.117 0.086 0.000 0.991 35 I CA -0.871 60.500 61.300 0.118 0.000 1.227 35 I CB 1.501 39.526 38.000 0.043 0.000 1.366 35 I HN 0.328 nan 8.210 nan 0.000 0.466 36 L N 7.771 128.956 121.223 -0.063 0.000 2.381 36 L HA 0.553 4.887 4.340 -0.009 0.000 0.274 36 L C -1.178 175.612 176.870 -0.133 0.000 0.988 36 L CA -0.195 54.530 54.840 -0.192 0.000 0.824 36 L CB 1.612 43.325 42.059 -0.577 0.000 1.263 36 L HN 0.731 nan 8.230 nan 0.000 0.410 37 C N 5.576 124.824 119.300 -0.087 0.000 2.319 37 C HA 0.809 5.263 4.460 -0.009 0.000 0.323 37 C C -0.386 174.583 174.990 -0.034 0.000 1.277 37 C CA -0.498 58.478 59.018 -0.070 0.000 1.517 37 C CB 0.628 28.325 27.740 -0.072 0.000 2.206 37 C HN 0.648 nan 8.230 nan 0.000 0.486 38 V N 7.218 127.093 119.914 -0.066 0.000 2.439 38 V HA 0.514 4.628 4.120 -0.009 0.000 0.282 38 V C -0.036 176.037 176.094 -0.034 0.000 1.039 38 V CA -0.221 62.019 62.300 -0.101 0.000 0.913 38 V CB 0.880 32.614 31.823 -0.148 0.000 0.983 38 V HN 0.779 nan 8.190 nan 0.000 0.460 39 F N 2.471 122.341 119.950 -0.132 0.000 2.492 39 F HA 0.749 5.270 4.527 -0.009 0.000 0.327 39 F C 0.069 175.752 175.800 -0.194 0.000 1.079 39 F CA -1.412 56.514 58.000 -0.123 0.000 0.967 39 F CB 1.175 40.125 39.000 -0.083 0.000 1.169 39 F HN 0.531 nan 8.300 nan 0.000 0.472 40 K N 1.645 122.038 120.400 -0.012 0.000 2.218 40 K HA 0.310 4.625 4.320 -0.009 0.000 0.276 40 K C -1.167 175.421 176.600 -0.020 0.000 1.022 40 K CA -0.420 55.806 56.287 -0.102 0.000 0.946 40 K CB 0.504 33.010 32.500 0.009 0.000 1.000 40 K HN 0.863 nan 8.250 nan 0.000 0.468 41 H N 0.619 119.716 119.070 0.045 0.000 2.615 41 H HA -0.008 4.542 4.556 -0.010 0.000 0.363 41 H C 0.910 176.322 175.328 0.140 0.000 1.148 41 H CA -0.030 56.092 56.048 0.123 0.000 1.401 41 H CB 1.125 30.918 29.762 0.052 0.000 1.461 41 H HN 0.855 nan 8.280 nan 0.000 0.588 42 H N 1.036 120.246 119.070 0.233 0.000 2.352 42 H HA -0.194 4.356 4.556 -0.010 0.000 0.299 42 H C 1.989 177.380 175.328 0.104 0.000 1.097 42 H CA 2.239 58.369 56.048 0.137 0.000 1.311 42 H CB 0.154 29.983 29.762 0.111 0.000 1.377 42 H HN 0.604 nan 8.280 nan 0.000 0.504 43 S N -0.123 115.667 115.700 0.149 0.000 2.355 43 S HA -0.128 4.336 4.470 -0.009 0.000 0.222 43 S C 2.132 176.735 174.600 0.005 0.000 1.031 43 S CA 1.194 59.425 58.200 0.052 0.000 0.993 43 S CB -0.613 62.626 63.200 0.064 0.000 0.859 43 S HN 0.273 nan 8.310 nan 0.000 0.453 44 L N 0.992 122.250 121.223 0.058 0.000 2.127 44 L HA 0.057 4.392 4.340 -0.009 0.000 0.211 44 L C 2.403 179.274 176.870 0.002 0.000 1.089 44 L CA 1.174 56.039 54.840 0.042 0.000 0.757 44 L CB -1.255 40.859 42.059 0.091 0.000 0.899 44 L HN 0.378 nan 8.230 nan 0.000 0.434 45 L N -0.597 120.613 121.223 -0.022 0.000 1.993 45 L HA -0.114 4.221 4.340 -0.009 0.000 0.206 45 L C 2.292 179.116 176.870 -0.076 0.000 1.074 45 L CA 1.719 56.530 54.840 -0.048 0.000 0.746 45 L CB -0.753 41.272 42.059 -0.058 0.000 0.896 45 L HN 0.260 nan 8.230 nan 0.000 0.435 46 E N -0.608 119.503 120.200 -0.148 0.000 2.418 46 E HA -0.091 4.253 4.350 -0.009 0.000 0.197 46 E C 1.992 178.551 176.600 -0.068 0.000 1.026 46 E CA 0.620 56.941 56.400 -0.131 0.000 0.862 46 E CB -0.011 29.554 29.700 -0.224 0.000 0.799 46 E HN 0.641 nan 8.360 nan 0.000 0.518 47 A N 1.285 124.075 122.820 -0.051 0.000 1.930 47 A HA -0.120 4.194 4.320 -0.009 0.000 0.217 47 A C 2.050 179.624 177.584 -0.016 0.000 1.175 47 A CA 1.512 53.535 52.037 -0.022 0.000 0.627 47 A CB -0.113 18.880 19.000 -0.012 0.000 0.815 47 A HN 0.230 nan 8.150 nan 0.000 0.443 48 S N -1.132 114.557 115.700 -0.018 0.000 2.526 48 S HA 0.577 5.041 4.470 -0.009 0.000 0.247 48 S C -0.366 174.226 174.600 -0.013 0.000 1.076 48 S CA -0.508 57.685 58.200 -0.012 0.000 1.105 48 S CB -0.440 62.754 63.200 -0.009 0.000 0.793 48 S HN 0.078 nan 8.310 nan 0.000 0.458 49 L N 2.184 123.398 121.223 -0.016 0.000 2.346 49 L HA 0.519 4.854 4.340 -0.009 0.000 0.276 49 L C 1.360 178.225 176.870 -0.008 0.000 1.006 49 L CA -0.082 54.750 54.840 -0.014 0.000 0.817 49 L CB 1.834 43.881 42.059 -0.021 0.000 1.272 49 L HN 0.358 nan 8.230 nan 0.000 0.421 50 S N 2.455 118.151 115.700 -0.005 0.000 2.371 50 S HA 0.138 4.602 4.470 -0.009 0.000 0.224 50 S C 0.719 175.319 174.600 -0.001 0.000 1.029 50 S CA 0.506 58.705 58.200 -0.002 0.000 0.978 50 S CB 0.047 63.247 63.200 -0.001 0.000 0.833 50 S HN 0.447 nan 8.310 nan 0.000 0.466 51 M N 1.034 120.634 119.600 -0.001 0.000 2.662 51 M HA 0.674 5.149 4.480 -0.009 0.000 0.310 51 M C -0.218 176.083 176.300 0.001 0.000 1.204 51 M CA -1.029 54.272 55.300 0.002 0.000 0.891 51 M CB 1.474 34.075 32.600 0.003 0.000 1.732 51 M HN 0.243 nan 8.290 nan 0.000 0.467 52 A N 1.876 124.700 122.820 0.007 0.000 2.407 52 A HA 0.431 4.745 4.320 -0.009 0.000 0.248 52 A C 0.097 177.688 177.584 0.011 0.000 1.082 52 A CA -0.240 51.803 52.037 0.010 0.000 0.785 52 A CB 0.160 19.173 19.000 0.021 0.000 1.020 52 A HN 0.814 nan 8.150 nan 0.000 0.489 53 R N 1.597 122.104 120.500 0.012 0.000 2.590 53 R HA 0.280 4.614 4.340 -0.009 0.000 0.274 53 R C -2.287 174.028 176.300 0.026 0.000 1.061 53 R CA -0.949 55.161 56.100 0.016 0.000 1.081 53 R CB -0.219 30.091 30.300 0.018 0.000 0.984 53 R HN 0.502 nan 8.270 nan 0.000 0.448 54 P HA -0.028 nan 4.420 nan 0.000 0.269 54 P C -0.177 177.140 177.300 0.027 0.000 1.209 54 P CA 0.015 63.128 63.100 0.021 0.000 0.776 54 P CB 0.556 32.265 31.700 0.015 0.000 0.876 55 E N 0.789 121.004 120.200 0.026 0.000 2.409 55 E HA -0.221 4.123 4.350 -0.009 0.000 0.198 55 E C 1.589 178.202 176.600 0.021 0.000 1.024 55 E CA 0.537 56.953 56.400 0.027 0.000 0.861 55 E CB 0.008 29.721 29.700 0.021 0.000 0.788 55 E HN 0.565 nan 8.360 nan 0.000 0.521 56 Q N 0.379 120.189 119.800 0.016 0.000 2.224 56 Q HA -0.137 4.197 4.340 -0.009 0.000 0.203 56 Q C 1.218 177.226 176.000 0.013 0.000 0.970 56 Q CA 0.764 56.574 55.803 0.011 0.000 0.865 56 Q CB 0.215 28.958 28.738 0.008 0.000 0.922 56 Q HN 0.151 nan 8.270 nan 0.000 0.445 57 L N 1.390 122.625 121.223 0.020 0.000 2.629 57 L HA 0.140 4.475 4.340 -0.009 0.000 0.230 57 L C -0.485 176.407 176.870 0.036 0.000 1.151 57 L CA 0.357 55.211 54.840 0.023 0.000 0.924 57 L CB 0.155 42.229 42.059 0.023 0.000 1.137 57 L HN 0.013 nan 8.230 nan 0.000 0.457 58 D N 0.786 121.207 120.400 0.036 0.000 2.399 58 D HA 0.357 4.991 4.640 -0.009 0.000 0.241 58 D C 0.309 176.628 176.300 0.031 0.000 1.133 58 D CA 0.386 54.413 54.000 0.044 0.000 0.890 58 D CB 1.026 41.844 40.800 0.030 0.000 1.201 58 D HN 0.160 nan 8.370 nan 0.000 0.432 59 I N -2.006 118.587 120.570 0.039 0.000 2.934 59 I HA 0.572 4.736 4.170 -0.009 0.000 0.306 59 I C -2.568 173.555 176.117 0.010 0.000 1.110 59 I CA -2.528 58.785 61.300 0.021 0.000 1.019 59 I CB 1.627 39.645 38.000 0.030 0.000 1.227 59 I HN 0.001 nan 8.210 nan 0.000 0.434 60 P HA 0.099 nan 4.420 nan 0.000 0.265 60 P C -0.053 177.241 177.300 -0.010 0.000 1.193 60 P CA 0.019 63.110 63.100 -0.015 0.000 0.765 60 P CB 0.513 32.201 31.700 -0.020 0.000 0.823 61 D N 1.349 121.734 120.400 -0.024 0.000 2.149 61 D HA -0.161 4.473 4.640 -0.009 0.000 0.198 61 D C 1.049 177.354 176.300 0.007 0.000 0.990 61 D CA 1.394 55.388 54.000 -0.010 0.000 0.839 61 D CB -0.082 40.696 40.800 -0.037 0.000 0.948 61 D HN 0.579 nan 8.370 nan 0.000 0.460 62 D N -0.015 120.370 120.400 -0.025 0.000 2.339 62 D HA 0.081 4.715 4.640 -0.009 0.000 0.217 62 D C 1.621 177.863 176.300 -0.096 0.000 1.050 62 D CA 0.121 54.079 54.000 -0.070 0.000 0.856 62 D CB 0.008 40.773 40.800 -0.058 0.000 0.922 62 D HN 0.027 nan 8.370 nan 0.000 0.518 63 A N 0.876 123.665 122.820 -0.052 0.000 1.930 63 A HA -0.006 4.309 4.320 -0.009 0.000 0.217 63 A C 2.358 179.926 177.584 -0.026 0.000 1.175 63 A CA 0.658 52.672 52.037 -0.037 0.000 0.627 63 A CB -0.645 18.343 19.000 -0.020 0.000 0.815 63 A HN 0.284 nan 8.150 nan 0.000 0.443 64 L N -0.818 120.388 121.223 -0.029 0.000 2.093 64 L HA -0.146 4.189 4.340 -0.009 0.000 0.208 64 L C 2.579 179.302 176.870 -0.243 0.000 1.085 64 L CA 1.759 56.601 54.840 0.004 0.000 0.755 64 L CB -0.353 41.772 42.059 0.110 0.000 0.904 64 L HN 0.437 nan 8.230 nan 0.000 0.435 65 K N 0.181 120.222 120.400 -0.598 0.000 2.025 65 K HA -0.183 4.132 4.320 -0.009 0.000 0.207 65 K C 1.677 178.050 176.600 -0.378 0.000 1.049 65 K CA 1.600 57.315 56.287 -0.953 0.000 0.933 65 K CB 0.056 31.996 32.500 -0.934 0.000 0.714 65 K HN 0.161 nan 8.250 nan 0.000 0.438 66 D N -0.231 120.050 120.400 -0.198 0.000 2.123 66 D HA -0.201 4.433 4.640 -0.009 0.000 0.196 66 D C 1.681 177.986 176.300 0.009 0.000 0.992 66 D CA 0.992 54.945 54.000 -0.078 0.000 0.833 66 D CB -0.337 40.438 40.800 -0.043 0.000 0.954 66 D HN 0.259 nan 8.370 nan 0.000 0.455 67 Y N 1.617 121.849 120.300 -0.112 0.000 2.145 67 Y HA -0.123 4.422 4.550 -0.008 0.000 0.286 67 Y C 2.229 178.096 175.900 -0.054 0.000 1.145 67 Y CA 1.320 59.380 58.100 -0.068 0.000 1.148 67 Y CB -0.800 37.631 38.460 -0.049 0.000 0.981 67 Y HN -0.052 nan 8.280 nan 0.000 0.507 68 A N -0.716 122.000 122.820 -0.172 0.000 1.940 68 A HA -0.205 4.110 4.320 -0.009 0.000 0.219 68 A C 2.268 179.774 177.584 -0.131 0.000 1.176 68 A CA 2.395 54.312 52.037 -0.199 0.000 0.631 68 A CB -1.331 17.653 19.000 -0.027 0.000 0.814 68 A HN 0.519 nan 8.150 nan 0.000 0.446 69 T N -0.021 114.474 114.554 -0.098 0.000 2.708 69 T HA -0.144 4.200 4.350 -0.009 0.000 0.266 69 T C 1.763 176.427 174.700 -0.059 0.000 1.037 69 T CA 1.590 63.649 62.100 -0.068 0.000 1.146 69 T CB -0.286 68.544 68.868 -0.064 0.000 0.865 69 T HN 0.645 nan 8.240 nan 0.000 0.435 70 E N 0.493 120.669 120.200 -0.040 0.000 2.110 70 E HA -0.078 4.266 4.350 -0.009 0.000 0.193 70 E C 2.215 178.789 176.600 -0.043 0.000 0.988 70 E CA 0.905 57.296 56.400 -0.014 0.000 0.804 70 E CB -0.297 29.436 29.700 0.054 0.000 0.745 70 E HN 0.488 nan 8.360 nan 0.000 0.458 71 I N 1.117 121.620 120.570 -0.110 0.000 2.179 71 I HA -0.273 3.892 4.170 -0.009 0.000 0.242 71 I C 2.581 178.643 176.117 -0.091 0.000 1.088 71 I CA 1.044 62.263 61.300 -0.136 0.000 1.357 71 I CB -0.295 37.544 38.000 -0.268 0.000 1.051 71 I HN 0.067 nan 8.210 nan 0.000 0.409 72 A N 0.218 122.985 122.820 -0.088 0.000 1.902 72 A HA -0.136 4.178 4.320 -0.009 0.000 0.217 72 A C 2.402 179.950 177.584 -0.060 0.000 1.181 72 A CA 1.641 53.638 52.037 -0.066 0.000 0.623 72 A CB -0.878 18.087 19.000 -0.059 0.000 0.818 72 A HN 0.251 nan 8.150 nan 0.000 0.443 73 V N -0.018 119.861 119.914 -0.058 0.000 2.427 73 V HA -0.283 3.831 4.120 -0.009 0.000 0.248 73 V C 2.678 178.750 176.094 -0.037 0.000 1.051 73 V CA 2.134 64.404 62.300 -0.050 0.000 1.048 73 V CB -0.785 31.011 31.823 -0.044 0.000 0.666 73 V HN 0.755 nan 8.190 nan 0.000 0.456 74 Q N 0.144 119.925 119.800 -0.031 0.000 2.061 74 Q HA -0.267 4.068 4.340 -0.009 0.000 0.204 74 Q C 2.287 178.274 176.000 -0.022 0.000 0.984 74 Q CA 2.320 58.111 55.803 -0.021 0.000 0.846 74 Q CB -0.282 28.447 28.738 -0.015 0.000 0.902 74 Q HN 0.623 nan 8.270 nan 0.000 0.421 75 A N 1.186 123.989 122.820 -0.028 0.000 1.877 75 A HA -0.243 4.071 4.320 -0.009 0.000 0.216 75 A C 2.042 179.615 177.584 -0.018 0.000 1.186 75 A CA 1.850 53.873 52.037 -0.022 0.000 0.620 75 A CB -0.634 18.350 19.000 -0.027 0.000 0.822 75 A HN 0.443 nan 8.150 nan 0.000 0.443 76 K N -0.920 119.464 120.400 -0.028 0.000 2.032 76 K HA -0.153 4.161 4.320 -0.009 0.000 0.209 76 K C 2.026 178.613 176.600 -0.021 0.000 1.048 76 K CA 2.043 58.312 56.287 -0.029 0.000 0.927 76 K CB -0.430 32.038 32.500 -0.054 0.000 0.712 76 K HN 0.433 nan 8.250 nan 0.000 0.441 77 T N 0.597 115.138 114.554 -0.022 0.000 2.708 77 T HA -0.166 4.178 4.350 -0.009 0.000 0.266 77 T C 1.814 176.508 174.700 -0.009 0.000 1.037 77 T CA 1.619 63.709 62.100 -0.016 0.000 1.146 77 T CB -0.264 68.595 68.868 -0.016 0.000 0.865 77 T HN 0.365 nan 8.240 nan 0.000 0.435 78 R N 1.094 121.589 120.500 -0.008 0.000 2.091 78 R HA -0.067 4.268 4.340 -0.009 0.000 0.238 78 R C 2.559 178.859 176.300 -0.000 0.000 1.136 78 R CA 1.529 57.626 56.100 -0.004 0.000 0.959 78 R CB -0.496 29.802 30.300 -0.004 0.000 0.856 78 R HN 0.363 nan 8.270 nan 0.000 0.437 79 A N 0.260 123.080 122.820 0.001 0.000 1.902 79 A HA -0.181 4.133 4.320 -0.009 0.000 0.217 79 A C 2.271 179.860 177.584 0.009 0.000 1.181 79 A CA 2.130 54.172 52.037 0.008 0.000 0.623 79 A CB -1.099 17.909 19.000 0.013 0.000 0.818 79 A HN 0.686 nan 8.150 nan 0.000 0.443 80 T N -2.406 112.150 114.554 0.004 0.000 2.777 80 T HA -0.112 4.232 4.350 -0.009 0.000 0.266 80 T C 1.587 176.289 174.700 0.004 0.000 1.040 80 T CA 1.341 63.444 62.100 0.004 0.000 1.141 80 T CB -0.340 68.527 68.868 -0.002 0.000 0.868 80 T HN 0.403 nan 8.240 nan 0.000 0.444 81 E N 1.492 121.693 120.200 0.002 0.000 2.153 81 E HA 0.027 4.371 4.350 -0.009 0.000 0.194 81 E C 2.099 178.702 176.600 0.004 0.000 0.988 81 E CA 0.718 57.119 56.400 0.002 0.000 0.811 81 E CB -0.359 29.341 29.700 0.000 0.000 0.746 81 E HN 0.559 nan 8.360 nan 0.000 0.466 82 L N -0.765 120.461 121.223 0.006 0.000 2.599 82 L HA 0.077 4.412 4.340 -0.009 0.000 0.230 82 L C 1.399 178.276 176.870 0.011 0.000 1.141 82 L CA 0.604 55.449 54.840 0.008 0.000 0.877 82 L CB 0.057 42.120 42.059 0.008 0.000 1.009 82 L HN 0.257 nan 8.230 nan 0.000 0.447 83 G N -0.793 108.014 108.800 0.011 0.000 2.227 83 G HA2 -0.194 3.761 3.960 -0.009 0.000 0.168 83 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.168 83 G C 0.115 175.026 174.900 0.018 0.000 1.006 83 G CA -0.349 44.759 45.100 0.014 0.000 0.684 83 G HN -0.001 nan 8.290 nan 0.000 0.489 84 V N 2.656 122.582 119.914 0.020 0.000 2.508 84 V HA 0.370 4.485 4.120 -0.009 0.000 0.281 84 V C -1.481 174.626 176.094 0.023 0.000 1.041 84 V CA -1.158 61.158 62.300 0.026 0.000 1.016 84 V CB 1.041 32.883 31.823 0.032 0.000 0.984 84 V HN 0.127 nan 8.190 nan 0.000 0.478 85 P HA 0.079 nan 4.420 nan 0.000 0.265 85 P C 0.662 177.974 177.300 0.020 0.000 1.193 85 P CA 0.163 63.276 63.100 0.021 0.000 0.765 85 P CB 0.750 32.465 31.700 0.026 0.000 0.823 86 A N 3.877 126.703 122.820 0.010 0.000 1.948 86 A HA -0.249 4.066 4.320 -0.009 0.000 0.220 86 A C 1.640 179.226 177.584 0.003 0.000 1.177 86 A CA 2.330 54.368 52.037 0.001 0.000 0.636 86 A CB -1.444 17.553 19.000 -0.006 0.000 0.815 86 A HN 0.683 nan 8.150 nan 0.000 0.449 87 D N -1.293 119.114 120.400 0.012 0.000 2.348 87 D HA -0.090 4.544 4.640 -0.009 0.000 0.216 87 D C 1.461 177.785 176.300 0.041 0.000 0.970 87 D CA 0.903 54.915 54.000 0.019 0.000 0.889 87 D CB 0.045 40.857 40.800 0.021 0.000 0.912 87 D HN 0.252 nan 8.370 nan 0.000 0.524 88 K N 0.126 120.556 120.400 0.050 0.000 2.361 88 K HA 0.173 4.488 4.320 -0.009 0.000 0.194 88 K C -0.067 176.596 176.600 0.104 0.000 1.032 88 K CA 0.068 56.405 56.287 0.084 0.000 1.048 88 K CB 1.236 33.782 32.500 0.076 0.000 0.842 88 K HN 0.166 nan 8.250 nan 0.000 0.526 89 V N 2.300 122.247 119.914 0.056 0.000 2.398 89 V HA 0.375 4.489 4.120 -0.009 0.000 0.286 89 V C -0.104 175.965 176.094 -0.043 0.000 1.026 89 V CA -0.832 61.492 62.300 0.040 0.000 0.868 89 V CB 1.591 33.425 31.823 0.017 0.000 0.982 89 V HN 0.054 nan 8.190 nan 0.000 0.443 90 R N 2.688 123.127 120.500 -0.101 0.000 2.561 90 R HA 0.797 5.131 4.340 -0.009 0.000 0.297 90 R C -0.664 175.408 176.300 -0.380 0.000 0.969 90 R CA -0.469 55.427 56.100 -0.341 0.000 0.879 90 R CB 2.328 32.304 30.300 -0.541 0.000 1.178 90 R HN 0.835 nan 8.270 nan 0.000 0.445 91 A N 3.471 125.998 122.820 -0.488 0.000 2.317 91 A HA 0.791 5.105 4.320 -0.009 0.000 0.327 91 A C -1.081 176.147 177.584 -0.592 0.000 1.178 91 A CA -0.388 51.445 52.037 -0.339 0.000 0.817 91 A CB 0.480 19.365 19.000 -0.191 0.000 1.189 91 A HN 0.584 nan 8.150 nan 0.000 0.489 92 F N 0.767 120.670 119.950 -0.079 0.000 2.576 92 F HA 0.606 5.128 4.527 -0.009 0.000 0.313 92 F C -0.196 175.569 175.800 -0.058 0.000 1.078 92 F CA -0.816 57.158 58.000 -0.044 0.000 0.921 92 F CB 2.578 41.573 39.000 -0.008 0.000 1.232 92 F HN 0.303 nan 8.300 nan 0.000 0.459 93 V N 2.736 122.768 119.914 0.198 0.000 2.531 93 V HA 0.513 4.627 4.120 -0.009 0.000 0.301 93 V C -0.630 175.610 176.094 0.243 0.000 1.034 93 V CA -0.980 61.429 62.300 0.182 0.000 0.865 93 V CB 1.932 33.853 31.823 0.164 0.000 0.995 93 V HN 0.594 nan 8.190 nan 0.000 0.424 94 K N 2.427 122.914 120.400 0.145 0.000 2.371 94 K HA 0.619 4.934 4.320 -0.009 0.000 0.251 94 K C 0.007 176.330 176.600 -0.461 0.000 0.934 94 K CA -0.516 55.772 56.287 0.002 0.000 0.798 94 K CB 2.726 35.212 32.500 -0.024 0.000 1.204 94 K HN 0.857 nan 8.250 nan 0.000 0.427 95 G N 0.109 108.460 108.800 -0.749 0.000 2.395 95 G HA2 0.627 4.581 3.960 -0.009 0.000 0.283 95 G HA3 0.627 4.581 3.960 -0.009 0.000 0.283 95 G C 0.027 174.432 174.900 -0.826 0.000 1.178 95 G CA 0.223 44.355 45.100 -1.612 0.000 0.837 95 G HN 0.712 nan 8.290 nan 0.000 0.518 96 G N 0.598 108.845 108.800 -0.921 0.000 2.320 96 G HA2 0.303 4.257 3.960 -0.009 0.000 0.274 96 G HA3 0.303 4.257 3.960 -0.009 0.000 0.274 96 G C -0.809 173.968 174.900 -0.205 0.000 1.324 96 G CA -0.751 44.162 45.100 -0.312 0.000 0.957 96 G HN 0.841 nan 8.290 nan 0.000 0.481 97 R N 1.355 121.808 120.500 -0.078 0.000 2.296 97 R HA 0.552 4.886 4.340 -0.009 0.000 0.323 97 R C -1.287 174.976 176.300 -0.063 0.000 1.067 97 R CA -1.032 55.035 56.100 -0.054 0.000 0.946 97 R CB 0.795 31.084 30.300 -0.017 0.000 0.991 97 R HN 0.180 nan 8.270 nan 0.000 0.448 98 P HA -0.201 nan 4.420 nan 0.000 0.213 98 P C 0.698 177.973 177.300 -0.042 0.000 1.176 98 P CA 1.647 64.709 63.100 -0.064 0.000 0.919 98 P CB 0.108 31.777 31.700 -0.051 0.000 0.791 99 S N -0.918 114.766 115.700 -0.026 0.000 2.359 99 S HA -0.225 4.240 4.470 -0.009 0.000 0.224 99 S C 2.053 176.651 174.600 -0.003 0.000 1.035 99 S CA 1.400 59.592 58.200 -0.013 0.000 1.018 99 S CB -0.776 62.419 63.200 -0.008 0.000 0.876 99 S HN 0.146 nan 8.310 nan 0.000 0.448 100 R N 0.610 121.107 120.500 -0.005 0.000 2.083 100 R HA -0.130 4.205 4.340 -0.009 0.000 0.237 100 R C 2.175 178.482 176.300 0.011 0.000 1.137 100 R CA 1.973 58.075 56.100 0.004 0.000 0.951 100 R CB -0.730 29.570 30.300 0.000 0.000 0.851 100 R HN 0.348 nan 8.270 nan 0.000 0.434 101 T N 1.116 115.668 114.554 -0.003 0.000 2.821 101 T HA -0.068 4.276 4.350 -0.009 0.000 0.267 101 T C 1.858 176.581 174.700 0.039 0.000 1.046 101 T CA 1.421 63.525 62.100 0.006 0.000 1.139 101 T CB -0.109 68.732 68.868 -0.046 0.000 0.871 101 T HN 0.203 nan 8.240 nan 0.000 0.454 102 I N 0.709 121.284 120.570 0.008 0.000 2.179 102 I HA -0.158 4.007 4.170 -0.009 0.000 0.242 102 I C 2.466 178.642 176.117 0.097 0.000 1.088 102 I CA 0.991 62.305 61.300 0.022 0.000 1.357 102 I CB -0.402 37.590 38.000 -0.014 0.000 1.051 102 I HN 0.079 nan 8.210 nan 0.000 0.409 103 V N 0.711 120.667 119.914 0.070 0.000 2.343 103 V HA -0.254 3.860 4.120 -0.009 0.000 0.247 103 V C 2.564 178.710 176.094 0.086 0.000 1.051 103 V CA 1.782 64.132 62.300 0.085 0.000 1.036 103 V CB -0.736 31.121 31.823 0.057 0.000 0.654 103 V HN 0.354 nan 8.190 nan 0.000 0.451 104 R N -1.052 119.488 120.500 0.067 0.000 2.081 104 R HA -0.173 4.161 4.340 -0.009 0.000 0.235 104 R C 2.267 178.595 176.300 0.046 0.000 1.131 104 R CA 2.019 58.142 56.100 0.038 0.000 0.960 104 R CB -0.554 29.765 30.300 0.033 0.000 0.856 104 R HN 0.529 nan 8.270 nan 0.000 0.436 105 F N 1.424 121.344 119.950 -0.050 0.000 2.102 105 F HA -0.219 4.309 4.527 0.001 0.000 0.298 105 F C 2.362 178.124 175.800 -0.062 0.000 1.105 105 F CA 1.557 59.513 58.000 -0.073 0.000 1.239 105 F CB -0.287 38.666 39.000 -0.079 0.000 0.991 105 F HN 0.006 nan 8.300 nan 0.000 0.474 106 A N 0.461 123.421 122.820 0.233 0.000 1.908 106 A HA -0.253 4.062 4.320 -0.009 0.000 0.218 106 A C 2.351 179.965 177.584 0.050 0.000 1.181 106 A CA 1.964 54.109 52.037 0.180 0.000 0.627 106 A CB -0.903 18.237 19.000 0.234 0.000 0.818 106 A HN 0.501 nan 8.150 nan 0.000 0.445 107 R N -0.319 120.124 120.500 -0.094 0.000 2.066 107 R HA -0.091 4.244 4.340 -0.009 0.000 0.232 107 R C 2.169 178.284 176.300 -0.309 0.000 1.131 107 R CA 1.602 57.451 56.100 -0.418 0.000 0.955 107 R CB -0.242 29.863 30.300 -0.325 0.000 0.851 107 R HN 0.474 nan 8.270 nan 0.000 0.432 108 K N -0.121 120.134 120.400 -0.243 0.000 2.057 108 K HA -0.097 4.217 4.320 -0.009 0.000 0.207 108 K C 1.866 178.294 176.600 -0.287 0.000 1.049 108 K CA 1.061 57.201 56.287 -0.245 0.000 0.931 108 K CB -0.002 32.352 32.500 -0.243 0.000 0.714 108 K HN 0.114 nan 8.250 nan 0.000 0.440 109 R N 1.066 121.327 120.500 -0.399 0.000 2.310 109 R HA 0.032 4.367 4.340 -0.009 0.000 0.202 109 R C -0.217 175.918 176.300 -0.274 0.000 0.933 109 R CA 0.211 56.075 56.100 -0.394 0.000 1.054 109 R CB -0.199 29.719 30.300 -0.636 0.000 0.985 109 R HN 0.333 nan 8.270 nan 0.000 0.489 110 E N -0.135 119.947 120.200 -0.196 0.000 2.389 110 E HA -0.201 4.143 4.350 -0.009 0.000 0.243 110 E C -0.639 175.929 176.600 -0.054 0.000 1.154 110 E CA 0.343 56.685 56.400 -0.096 0.000 0.723 110 E CB -2.122 27.526 29.700 -0.088 0.000 1.261 110 E HN 0.282 nan 8.360 nan 0.000 0.390 111 C N 1.490 120.767 119.300 -0.039 0.000 2.653 111 C HA 0.054 4.509 4.460 -0.009 0.000 0.421 111 C C 1.577 176.599 174.990 0.054 0.000 1.334 111 C CA 0.213 59.213 59.018 -0.030 0.000 1.885 111 C CB 0.101 27.837 27.740 -0.007 0.000 2.645 111 C HN 0.481 nan 8.230 nan 0.000 0.601 112 D N 0.600 121.015 120.400 0.025 0.000 2.363 112 D HA 0.332 4.967 4.640 -0.009 0.000 0.214 112 D C -0.274 176.034 176.300 0.014 0.000 1.093 112 D CA 0.013 54.045 54.000 0.053 0.000 0.837 112 D CB -0.000 40.890 40.800 0.150 0.000 0.948 112 D HN 0.336 nan 8.370 nan 0.000 0.507 113 L N -0.025 121.128 121.223 -0.116 0.000 2.545 113 L HA 0.496 4.831 4.340 -0.009 0.000 0.258 113 L C -1.900 174.863 176.870 -0.179 0.000 0.942 113 L CA -0.899 53.774 54.840 -0.279 0.000 0.855 113 L CB 2.387 44.018 42.059 -0.713 0.000 1.374 113 L HN -0.172 nan 8.230 nan 0.000 0.411 114 V N 4.603 124.424 119.914 -0.155 0.000 2.495 114 V HA 0.648 4.762 4.120 -0.009 0.000 0.298 114 V C -0.677 175.352 176.094 -0.109 0.000 1.031 114 V CA -0.697 61.550 62.300 -0.089 0.000 0.871 114 V CB 1.901 33.697 31.823 -0.046 0.000 0.988 114 V HN 0.506 nan 8.190 nan 0.000 0.432 115 V N 6.580 126.443 119.914 -0.086 0.000 2.357 115 V HA 0.570 4.684 4.120 -0.009 0.000 0.284 115 V C -0.299 175.767 176.094 -0.048 0.000 1.018 115 V CA -0.364 61.889 62.300 -0.078 0.000 0.841 115 V CB 1.545 33.320 31.823 -0.080 0.000 0.991 115 V HN 0.757 nan 8.190 nan 0.000 0.437 116 I N 2.744 123.288 120.570 -0.043 0.000 2.730 116 I HA 0.804 4.968 4.170 -0.009 0.000 0.298 116 I C 0.744 176.845 176.117 -0.027 0.000 1.089 116 I CA -0.513 60.767 61.300 -0.033 0.000 1.041 116 I CB 2.102 40.084 38.000 -0.031 0.000 1.235 116 I HN 0.710 nan 8.210 nan 0.000 0.423 117 G N 3.600 112.387 108.800 -0.023 0.000 2.491 117 G HA2 0.368 4.323 3.960 -0.009 0.000 0.242 117 G HA3 0.368 4.323 3.960 -0.009 0.000 0.242 117 G C 0.748 175.639 174.900 -0.015 0.000 1.266 117 G CA 0.245 45.334 45.100 -0.018 0.000 0.844 117 G HN 0.933 nan 8.290 nan 0.000 0.571 118 A N 1.616 124.429 122.820 -0.012 0.000 1.933 118 A HA 0.080 4.395 4.320 -0.009 0.000 0.218 118 A C 1.331 178.910 177.584 -0.008 0.000 1.175 118 A CA 1.226 53.257 52.037 -0.010 0.000 0.628 118 A CB -0.092 18.904 19.000 -0.007 0.000 0.814 118 A HN 0.683 nan 8.150 nan 0.000 0.444 119 Q N -3.242 116.554 119.800 -0.007 0.000 2.528 119 Q HA 0.554 4.889 4.340 -0.009 0.000 0.289 119 Q C 0.087 176.084 176.000 -0.005 0.000 1.091 119 Q CA -0.287 55.513 55.803 -0.005 0.000 0.797 119 Q CB 2.091 30.828 28.738 -0.002 0.000 1.466 119 Q HN 0.338 nan 8.270 nan 0.000 0.436 120 G N -0.746 108.053 108.800 -0.002 0.000 3.340 120 G HA2 0.183 4.138 3.960 -0.009 0.000 0.176 120 G HA3 0.183 4.138 3.960 -0.009 0.000 0.176 120 G C 0.641 175.545 174.900 0.007 0.000 1.103 120 G CA 0.312 45.411 45.100 -0.001 0.000 0.779 120 G HN 0.626 nan 8.290 nan 0.000 0.673 121 T N -1.096 113.465 114.554 0.013 0.000 2.962 121 T HA -0.037 4.307 4.350 -0.009 0.000 0.270 121 T C 1.103 175.815 174.700 0.020 0.000 1.088 121 T CA 1.339 63.454 62.100 0.024 0.000 1.127 121 T CB -0.106 68.786 68.868 0.040 0.000 0.883 121 T HN 0.181 nan 8.240 nan 0.000 0.493 122 N N 1.872 120.581 118.700 0.014 0.000 2.327 122 N HA 0.290 5.025 4.740 -0.009 0.000 0.231 122 N C 0.732 176.247 175.510 0.008 0.000 1.130 122 N CA -0.073 52.983 53.050 0.011 0.000 0.845 122 N CB 0.216 38.709 38.487 0.009 0.000 1.073 122 N HN 0.611 nan 8.380 nan 0.000 0.496 123 G N 0.675 109.479 108.800 0.007 0.000 2.614 123 G HA2 0.287 4.242 3.960 -0.009 0.000 0.239 123 G HA3 0.287 4.242 3.960 -0.009 0.000 0.239 123 G C -0.026 174.877 174.900 0.005 0.000 1.240 123 G CA 0.012 45.115 45.100 0.005 0.000 0.842 123 G HN 0.336 nan 8.290 nan 0.000 0.584 124 D N -1.222 119.180 120.400 0.003 0.000 2.779 124 D HA 0.174 4.809 4.640 -0.009 0.000 0.331 124 D C 0.646 176.948 176.300 0.002 0.000 1.331 124 D CA -0.918 53.084 54.000 0.003 0.000 0.866 124 D CB 0.652 41.454 40.800 0.003 0.000 1.409 124 D HN 0.256 nan 8.370 nan 0.000 0.486 125 K N -0.037 120.364 120.400 0.002 0.000 2.362 125 K HA 0.072 4.387 4.320 -0.009 0.000 0.200 125 K C 0.513 177.114 176.600 0.001 0.000 1.046 125 K CA 0.546 56.834 56.287 0.002 0.000 0.952 125 K CB -0.350 32.151 32.500 0.002 0.000 0.753 125 K HN 0.360 nan 8.250 nan 0.000 0.466 126 S N 0.083 115.784 115.700 0.001 0.000 2.573 126 S HA 0.048 4.512 4.470 -0.009 0.000 0.277 126 S C 0.371 174.971 174.600 0.000 0.000 1.346 126 S CA -0.424 57.776 58.200 0.001 0.000 1.034 126 S CB 0.245 63.445 63.200 0.001 0.000 0.879 126 S HN 0.231 nan 8.310 nan 0.000 0.528 127 L N 4.196 125.419 121.223 0.000 0.000 2.984 127 L HA 0.368 4.702 4.340 -0.009 0.000 0.246 127 L C -0.656 176.213 176.870 -0.001 0.000 1.268 127 L CA 0.046 54.886 54.840 -0.000 0.000 1.054 127 L CB -0.760 41.299 42.059 -0.000 0.000 1.393 127 L HN 0.487 nan 8.230 nan 0.000 0.532 128 L N 0.201 121.424 121.223 -0.001 0.000 2.334 128 L HA 0.351 4.685 4.340 -0.009 0.000 0.277 128 L C 0.140 177.009 176.870 -0.002 0.000 1.075 128 L CA -0.459 54.380 54.840 -0.001 0.000 0.804 128 L CB 1.210 43.269 42.059 -0.001 0.000 1.174 128 L HN -0.023 nan 8.230 nan 0.000 0.438 129 L N 2.249 123.471 121.223 -0.002 0.000 2.410 129 L HA 0.408 4.742 4.340 -0.009 0.000 0.273 129 L C 0.878 177.745 176.870 -0.004 0.000 1.152 129 L CA 0.420 55.258 54.840 -0.004 0.000 0.855 129 L CB 0.599 42.656 42.059 -0.004 0.000 1.129 129 L HN 0.717 nan 8.230 nan 0.000 0.463 130 G N 2.458 111.255 108.800 -0.004 0.000 2.559 130 G HA2 0.187 4.142 3.960 -0.009 0.000 0.235 130 G HA3 0.187 4.142 3.960 -0.009 0.000 0.235 130 G C 0.912 175.809 174.900 -0.005 0.000 1.266 130 G CA 0.192 45.289 45.100 -0.004 0.000 0.847 130 G HN 0.949 nan 8.290 nan 0.000 0.583 131 S N 0.565 116.262 115.700 -0.004 0.000 2.368 131 S HA -0.173 4.291 4.470 -0.009 0.000 0.225 131 S C 2.231 176.828 174.600 -0.006 0.000 1.030 131 S CA 1.408 59.605 58.200 -0.004 0.000 0.999 131 S CB -0.387 62.811 63.200 -0.003 0.000 0.844 131 S HN 0.326 nan 8.310 nan 0.000 0.459 132 V N 2.805 122.714 119.914 -0.009 0.000 2.307 132 V HA -0.077 4.037 4.120 -0.009 0.000 0.245 132 V C 3.173 179.260 176.094 -0.012 0.000 1.045 132 V CA 1.532 63.825 62.300 -0.012 0.000 1.024 132 V CB -1.637 30.176 31.823 -0.017 0.000 0.651 132 V HN 0.652 nan 8.190 nan 0.000 0.449 133 A N -0.452 122.361 122.820 -0.012 0.000 1.892 133 A HA -0.368 3.946 4.320 -0.009 0.000 0.218 133 A C 2.290 179.868 177.584 -0.010 0.000 1.188 133 A CA 2.509 54.539 52.037 -0.013 0.000 0.631 133 A CB -0.687 18.306 19.000 -0.012 0.000 0.822 133 A HN 0.619 nan 8.150 nan 0.000 0.447 134 Q N -0.703 119.092 119.800 -0.007 0.000 2.061 134 Q HA -0.231 4.103 4.340 -0.009 0.000 0.204 134 Q C 2.321 178.318 176.000 -0.004 0.000 0.984 134 Q CA 1.888 57.688 55.803 -0.005 0.000 0.846 134 Q CB -0.087 28.648 28.738 -0.004 0.000 0.902 134 Q HN 0.692 nan 8.270 nan 0.000 0.421 135 R N -0.705 119.792 120.500 -0.004 0.000 2.062 135 R HA -0.067 4.267 4.340 -0.009 0.000 0.229 135 R C 2.386 178.686 176.300 0.000 0.000 1.128 135 R CA 1.345 57.444 56.100 -0.001 0.000 0.960 135 R CB -0.186 30.113 30.300 -0.002 0.000 0.855 135 R HN 0.124 nan 8.270 nan 0.000 0.432 136 V N 1.049 120.962 119.914 -0.002 0.000 2.295 136 V HA -0.240 3.875 4.120 -0.009 0.000 0.246 136 V C 2.409 178.501 176.094 -0.003 0.000 1.049 136 V CA 1.992 64.292 62.300 0.000 0.000 1.024 136 V CB -0.778 31.042 31.823 -0.005 0.000 0.648 136 V HN 0.427 nan 8.190 nan 0.000 0.447 137 A N 0.500 123.315 122.820 -0.009 0.000 1.948 137 A HA -0.165 4.150 4.320 -0.009 0.000 0.220 137 A C 2.375 179.955 177.584 -0.007 0.000 1.177 137 A CA 2.201 54.231 52.037 -0.012 0.000 0.636 137 A CB -1.171 17.822 19.000 -0.012 0.000 0.815 137 A HN 0.558 nan 8.150 nan 0.000 0.449 138 G N -0.835 107.964 108.800 -0.002 0.000 2.394 138 G HA2 -0.043 3.911 3.960 -0.009 0.000 0.215 138 G HA3 -0.043 3.911 3.960 -0.009 0.000 0.215 138 G C 1.795 176.699 174.900 0.007 0.000 1.165 138 G CA 1.584 46.685 45.100 0.002 0.000 0.784 138 G HN 0.916 nan 8.290 nan 0.000 0.535 139 S N -0.254 115.453 115.700 0.011 0.000 2.511 139 S HA 0.600 5.065 4.470 -0.009 0.000 0.214 139 S C 1.266 175.889 174.600 0.038 0.000 0.997 139 S CA 0.524 58.737 58.200 0.022 0.000 0.908 139 S CB 0.210 63.422 63.200 0.020 0.000 0.803 139 S HN 0.542 nan 8.310 nan 0.000 0.504 140 A N 3.305 126.143 122.820 0.031 0.000 2.531 140 A HA 0.268 4.582 4.320 -0.009 0.000 0.236 140 A C 1.348 178.960 177.584 0.048 0.000 1.062 140 A CA 0.313 52.380 52.037 0.049 0.000 0.760 140 A CB -0.163 18.837 19.000 0.001 0.000 0.995 140 A HN 0.695 nan 8.150 nan 0.000 0.501 141 H N 0.393 119.463 119.070 0.000 0.000 2.502 141 H HA -0.000 4.551 4.556 -0.008 0.000 0.283 141 H C 0.679 176.011 175.328 0.007 0.000 1.015 141 H CA 0.977 57.025 56.048 0.000 0.000 1.298 141 H CB -1.069 28.689 29.762 -0.006 0.000 1.411 141 H HN 0.797 nan 8.280 nan 0.000 0.556 142 C N 0.086 118.971 119.300 -0.691 0.000 2.668 142 C HA 0.717 5.171 4.460 -0.009 0.000 0.355 142 C C -2.552 172.311 174.990 -0.212 0.000 1.277 142 C CA -2.283 56.426 59.018 -0.516 0.000 1.787 142 C CB 1.843 29.192 27.740 -0.651 0.000 2.233 142 C HN 0.097 nan 8.230 nan 0.000 0.495 143 P HA 0.344 nan 4.420 nan 0.000 0.269 143 P C -0.948 176.293 177.300 -0.099 0.000 1.209 143 P CA 0.022 63.086 63.100 -0.060 0.000 0.776 143 P CB 0.421 32.136 31.700 0.026 0.000 0.876 144 V N 3.947 123.818 119.914 -0.072 0.000 2.407 144 V HA 0.215 4.329 4.120 -0.009 0.000 0.291 144 V C -0.196 175.858 176.094 -0.066 0.000 1.018 144 V CA -0.664 61.591 62.300 -0.074 0.000 0.842 144 V CB 1.494 33.288 31.823 -0.049 0.000 0.996 144 V HN 0.353 nan 8.190 nan 0.000 0.426 145 L N 7.130 128.300 121.223 -0.089 0.000 2.268 145 L HA 0.484 4.818 4.340 -0.009 0.000 0.289 145 L C -0.171 176.669 176.870 -0.050 0.000 1.064 145 L CA 0.359 55.157 54.840 -0.071 0.000 0.824 145 L CB 1.181 43.181 42.059 -0.099 0.000 1.202 145 L HN 0.465 nan 8.230 nan 0.000 0.433 146 V N 6.597 126.492 119.914 -0.033 0.000 2.385 146 V HA 0.386 4.501 4.120 -0.009 0.000 0.269 146 V C 0.395 176.477 176.094 -0.020 0.000 1.043 146 V CA -0.360 61.925 62.300 -0.025 0.000 0.906 146 V CB 1.154 32.967 31.823 -0.018 0.000 0.995 146 V HN 0.577 nan 8.190 nan 0.000 0.467 147 V N 0.000 119.902 119.914 -0.020 0.000 2.409 147 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 147 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 147 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556