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 2ddb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKNYQKEIVD KHNALRRSVK PTARNMLQMK WNSHAAQNAK RWADRcTFAH DATA SEQUENCE SPPNTRTVGK LRcGENIFMS SQPFPWSGVV QAWYDEIKNF VYGIGAKPPG DATA SEQUENCE SVIGHYTQVV WYKSHLIGcA SAKcSSSKYL YVcQYcPAGN IRGSIATPYK DATA SEQUENCE SGPPcADcPS AcVNRLcTNP cNYNNDFSNc KSLAKKSKcQ TEWIKKKcPA DATA SEQUENCE ScFcHNKII 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.612 176.600 0.021 0.000 0.988 2 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 K N 3.018 123.431 120.400 0.021 0.000 2.436 3 K HA 0.051 4.371 4.320 -0.000 0.000 0.282 3 K C -0.097 176.512 176.600 0.015 0.000 1.044 3 K CA -0.021 56.270 56.287 0.008 0.000 1.028 3 K CB 0.343 32.849 32.500 0.010 0.000 0.919 3 K HN 0.222 nan 8.250 nan 0.000 0.474 4 N N 2.732 121.413 118.700 -0.033 0.000 2.353 4 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 4 N C 1.155 176.605 175.510 -0.099 0.000 1.240 4 N CA 0.243 53.251 53.050 -0.071 0.000 0.862 4 N CB 0.452 38.825 38.487 -0.190 0.000 1.086 4 N HN 0.518 nan 8.380 nan 0.000 0.453 5 Y N 2.703 122.948 120.300 -0.092 0.000 2.224 5 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 5 Y C 2.045 177.761 175.900 -0.306 0.000 1.146 5 Y CA 1.124 59.170 58.100 -0.090 0.000 1.182 5 Y CB -0.431 38.054 38.460 0.042 0.000 0.983 5 Y HN 0.580 nan 8.280 nan 0.000 0.524 6 Q N 0.985 120.049 119.800 -1.228 0.000 2.061 6 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 6 Q C 2.337 178.001 176.000 -0.560 0.000 0.984 6 Q CA 2.073 57.067 55.803 -1.349 0.000 0.846 6 Q CB -0.276 27.336 28.738 -1.877 0.000 0.902 6 Q HN 0.593 nan 8.270 nan 0.000 0.421 7 K N 0.993 121.161 120.400 -0.387 0.000 2.057 7 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 7 K C 2.028 178.587 176.600 -0.068 0.000 1.050 7 K CA 1.237 57.422 56.287 -0.170 0.000 0.935 7 K CB 0.007 32.426 32.500 -0.134 0.000 0.715 7 K HN 0.182 nan 8.250 nan 0.000 0.439 8 E N 0.617 120.786 120.200 -0.052 0.000 2.070 8 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 8 E C 1.971 178.623 176.600 0.086 0.000 1.004 8 E CA 1.546 57.970 56.400 0.040 0.000 0.805 8 E CB -0.081 29.683 29.700 0.107 0.000 0.744 8 E HN 0.360 nan 8.360 nan 0.000 0.451 9 I N 0.180 120.793 120.570 0.072 0.000 2.202 9 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 9 I C 2.441 178.736 176.117 0.297 0.000 1.091 9 I CA 0.586 61.999 61.300 0.189 0.000 1.368 9 I CB -0.167 37.893 38.000 0.100 0.000 1.058 9 I HN 0.034 nan 8.210 nan 0.000 0.410 10 V N 0.823 120.850 119.914 0.190 0.000 2.295 10 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 10 V C 2.081 178.267 176.094 0.154 0.000 1.049 10 V CA 2.055 64.459 62.300 0.172 0.000 1.024 10 V CB -0.662 31.235 31.823 0.123 0.000 0.648 10 V HN 0.382 nan 8.190 nan 0.000 0.447 11 D N -0.205 120.253 120.400 0.098 0.000 2.117 11 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 11 D C 2.158 178.503 176.300 0.076 0.000 0.987 11 D CA 1.369 55.411 54.000 0.069 0.000 0.829 11 D CB -0.221 40.601 40.800 0.036 0.000 0.961 11 D HN 0.306 nan 8.370 nan 0.000 0.460 12 K N 0.118 120.572 120.400 0.090 0.000 2.026 12 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 12 K C 1.925 178.543 176.600 0.031 0.000 1.048 12 K CA 1.408 57.718 56.287 0.037 0.000 0.929 12 K CB -0.475 32.041 32.500 0.026 0.000 0.713 12 K HN 0.227 nan 8.250 nan 0.000 0.439 13 H N -0.055 119.076 119.070 0.102 0.000 2.319 13 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 13 H C 1.717 177.093 175.328 0.081 0.000 1.092 13 H CA 1.994 58.120 56.048 0.130 0.000 1.302 13 H CB -0.038 29.828 29.762 0.173 0.000 1.373 13 H HN 0.282 nan 8.280 nan 0.000 0.497 14 N N 0.111 118.922 118.700 0.185 0.000 2.188 14 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 14 N C 1.973 177.512 175.510 0.048 0.000 1.018 14 N CA 1.026 54.139 53.050 0.104 0.000 0.858 14 N CB -0.369 38.167 38.487 0.083 0.000 0.989 14 N HN 0.387 nan 8.380 nan 0.000 0.426 15 A N 1.288 124.122 122.820 0.024 0.000 1.902 15 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 15 A C 2.385 179.937 177.584 -0.053 0.000 1.181 15 A CA 0.904 52.931 52.037 -0.017 0.000 0.623 15 A CB -0.700 18.283 19.000 -0.028 0.000 0.818 15 A HN 0.196 nan 8.150 nan 0.000 0.443 16 L N -1.247 119.923 121.223 -0.088 0.000 2.017 16 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 16 L C 2.874 179.726 176.870 -0.029 0.000 1.073 16 L CA 1.565 56.297 54.840 -0.181 0.000 0.745 16 L CB -0.452 41.422 42.059 -0.308 0.000 0.894 16 L HN 0.325 nan 8.230 nan 0.000 0.432 17 R N 0.168 120.688 120.500 0.034 0.000 2.092 17 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 17 R C 2.320 178.604 176.300 -0.026 0.000 1.119 17 R CA 1.383 57.505 56.100 0.036 0.000 0.970 17 R CB -0.294 30.051 30.300 0.076 0.000 0.864 17 R HN 0.433 nan 8.270 nan 0.000 0.440 18 R N -0.331 120.160 120.500 -0.015 0.000 2.276 18 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 18 R C 0.777 177.055 176.300 -0.035 0.000 1.017 18 R CA 1.249 57.332 56.100 -0.029 0.000 1.010 18 R CB 0.225 30.518 30.300 -0.012 0.000 0.900 18 R HN -0.081 nan 8.270 nan 0.000 0.469 19 S N 0.933 116.618 115.700 -0.026 0.000 2.578 19 S HA 0.126 4.596 4.470 -0.000 0.000 0.231 19 S C 0.436 175.051 174.600 0.026 0.000 0.994 19 S CA -0.156 58.040 58.200 -0.008 0.000 0.956 19 S CB 0.849 64.042 63.200 -0.012 0.000 0.870 19 S HN 0.332 nan 8.310 nan 0.000 0.494 20 V N 1.074 120.991 119.914 0.005 0.000 2.763 20 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 20 V C -0.235 175.895 176.094 0.060 0.000 1.059 20 V CA -0.188 62.150 62.300 0.063 0.000 1.138 20 V CB 0.372 32.121 31.823 -0.123 0.000 0.940 20 V HN -0.011 nan 8.190 nan 0.000 0.489 21 K N 4.817 125.313 120.400 0.159 0.000 2.397 21 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 21 K C -2.459 174.246 176.600 0.176 0.000 0.932 21 K CA -1.631 54.730 56.287 0.124 0.000 0.795 21 K CB 1.885 34.441 32.500 0.093 0.000 1.159 21 K HN 0.767 nan 8.250 nan 0.000 0.424 22 P HA 0.060 nan 4.420 nan 0.000 0.269 22 P C -0.389 176.932 177.300 0.035 0.000 1.215 22 P CA -0.157 62.926 63.100 -0.028 0.000 0.780 22 P CB 0.202 31.767 31.700 -0.225 0.000 0.898 23 T N 1.064 115.618 114.554 -0.001 0.000 2.946 23 T HA 0.274 4.624 4.350 -0.000 0.000 0.312 23 T C 0.477 175.174 174.700 -0.004 0.000 1.066 23 T CA 0.265 62.352 62.100 -0.021 0.000 1.138 23 T CB 0.075 68.933 68.868 -0.017 0.000 1.014 23 T HN 0.588 nan 8.240 nan 0.000 0.544 24 A N 2.836 125.594 122.820 -0.103 0.000 2.301 24 A HA 0.494 4.814 4.320 -0.000 0.000 0.312 24 A C 1.218 178.791 177.584 -0.017 0.000 1.182 24 A CA -0.933 51.057 52.037 -0.078 0.000 0.826 24 A CB 0.602 19.359 19.000 -0.404 0.000 1.134 24 A HN 0.985 nan 8.150 nan 0.000 0.501 25 R N 1.061 121.583 120.500 0.036 0.000 2.290 25 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 25 R C -0.005 176.306 176.300 0.018 0.000 0.913 25 R CA 0.840 56.950 56.100 0.017 0.000 1.040 25 R CB 0.101 30.411 30.300 0.016 0.000 0.992 25 R HN 0.609 nan 8.270 nan 0.000 0.500 26 N N 0.439 119.159 118.700 0.034 0.000 2.387 26 N HA 0.064 4.804 4.740 -0.000 0.000 0.259 26 N C -0.701 174.884 175.510 0.125 0.000 1.369 26 N CA -0.574 52.515 53.050 0.065 0.000 0.867 26 N CB 0.417 38.923 38.487 0.032 0.000 1.341 26 N HN 0.047 nan 8.380 nan 0.000 0.495 27 M N 1.672 121.307 119.600 0.058 0.000 2.220 27 M HA 0.333 4.813 4.480 -0.000 0.000 0.343 27 M C -0.764 175.568 176.300 0.054 0.000 1.470 27 M CA -0.316 55.014 55.300 0.050 0.000 1.161 27 M CB 0.198 32.758 32.600 -0.066 0.000 1.737 27 M HN 0.139 nan 8.290 nan 0.000 0.464 28 L N 3.831 125.101 121.223 0.078 0.000 2.417 28 L HA 0.231 4.571 4.340 -0.000 0.000 0.268 28 L C 0.525 177.435 176.870 0.067 0.000 1.158 28 L CA -0.246 54.629 54.840 0.059 0.000 0.819 28 L CB 0.699 42.793 42.059 0.059 0.000 1.112 28 L HN 0.628 nan 8.230 nan 0.000 0.458 29 Q N 2.215 122.046 119.800 0.053 0.000 2.314 29 Q HA 0.275 4.615 4.340 -0.000 0.000 0.258 29 Q C -0.694 175.362 176.000 0.093 0.000 0.954 29 Q CA -0.145 55.695 55.803 0.062 0.000 0.890 29 Q CB 0.981 29.744 28.738 0.041 0.000 1.210 29 Q HN 0.505 nan 8.270 nan 0.000 0.410 30 M N 3.592 123.247 119.600 0.092 0.000 2.342 30 M HA 0.335 4.815 4.480 -0.000 0.000 0.332 30 M C -0.499 175.841 176.300 0.066 0.000 1.166 30 M CA -0.045 55.302 55.300 0.077 0.000 1.086 30 M CB 1.197 33.824 32.600 0.045 0.000 1.541 30 M HN 0.543 nan 8.290 nan 0.000 0.462 31 K N 0.887 121.315 120.400 0.047 0.000 2.480 31 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 31 K C -1.473 175.156 176.600 0.048 0.000 0.990 31 K CA -0.971 55.356 56.287 0.068 0.000 0.857 31 K CB 1.623 34.170 32.500 0.078 0.000 1.384 31 K HN 0.709 nan 8.250 nan 0.000 0.446 32 W N 2.886 124.131 121.300 -0.093 0.000 2.216 32 W HA 0.131 4.791 4.660 -0.000 0.000 0.326 32 W C -0.862 175.602 176.519 -0.092 0.000 1.319 32 W CA 0.366 57.640 57.345 -0.119 0.000 1.213 32 W CB 0.962 30.342 29.460 -0.133 0.000 1.171 32 W HN 0.693 nan 8.180 nan 0.000 0.557 33 N N 3.126 121.484 118.700 -0.571 0.000 2.448 33 N HA 0.073 4.813 4.740 -0.000 0.000 0.279 33 N C 0.113 175.381 175.510 -0.404 0.000 1.025 33 N CA -0.168 52.680 53.050 -0.336 0.000 0.898 33 N CB 1.846 40.155 38.487 -0.296 0.000 1.303 33 N HN 0.275 nan 8.380 nan 0.000 0.495 34 S N 1.461 117.144 115.700 -0.029 0.000 2.406 34 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 34 S C 1.446 176.095 174.600 0.082 0.000 1.020 34 S CA 0.712 58.984 58.200 0.121 0.000 0.965 34 S CB -0.316 63.002 63.200 0.196 0.000 0.798 34 S HN 0.708 nan 8.310 nan 0.000 0.488 35 H N 1.140 120.173 119.070 -0.061 0.000 2.353 35 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 35 H C 2.288 177.559 175.328 -0.094 0.000 1.090 35 H CA 1.037 57.051 56.048 -0.057 0.000 1.327 35 H CB -0.170 29.556 29.762 -0.060 0.000 1.383 35 H HN 0.418 nan 8.280 nan 0.000 0.508 36 A N 1.002 123.775 122.820 -0.079 0.000 1.908 36 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 36 A C 2.563 180.048 177.584 -0.166 0.000 1.181 36 A CA 1.556 53.469 52.037 -0.207 0.000 0.627 36 A CB -1.139 17.643 19.000 -0.362 0.000 0.818 36 A HN 0.615 nan 8.150 nan 0.000 0.445 37 A N -0.834 121.866 122.820 -0.200 0.000 1.933 37 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 37 A C 2.131 179.783 177.584 0.113 0.000 1.175 37 A CA 1.694 53.705 52.037 -0.043 0.000 0.628 37 A CB -0.550 18.538 19.000 0.146 0.000 0.814 37 A HN 0.670 nan 8.150 nan 0.000 0.444 38 Q N -0.453 119.419 119.800 0.119 0.000 2.050 38 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 38 Q C 1.908 177.990 176.000 0.135 0.000 0.980 38 Q CA 1.410 57.293 55.803 0.134 0.000 0.840 38 Q CB -0.244 28.564 28.738 0.116 0.000 0.898 38 Q HN 0.633 nan 8.270 nan 0.000 0.424 39 N N 0.781 119.557 118.700 0.125 0.000 2.069 39 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 39 N C 1.694 177.296 175.510 0.154 0.000 1.031 39 N CA 1.497 54.616 53.050 0.115 0.000 0.852 39 N CB -0.474 38.041 38.487 0.046 0.000 1.018 39 N HN 0.246 nan 8.380 nan 0.000 0.423 40 A N 1.467 124.369 122.820 0.136 0.000 1.883 40 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 40 A C 2.191 179.930 177.584 0.258 0.000 1.186 40 A CA 1.676 53.839 52.037 0.209 0.000 0.624 40 A CB -0.566 18.530 19.000 0.161 0.000 0.822 40 A HN 0.304 nan 8.150 nan 0.000 0.444 41 K N -0.410 120.117 120.400 0.211 0.000 2.032 41 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 41 K C 2.288 178.983 176.600 0.159 0.000 1.048 41 K CA 1.546 57.943 56.287 0.184 0.000 0.927 41 K CB -0.239 32.361 32.500 0.167 0.000 0.712 41 K HN 0.452 nan 8.250 nan 0.000 0.441 42 R N -0.398 120.203 120.500 0.168 0.000 2.105 42 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 42 R C 2.223 178.654 176.300 0.218 0.000 1.135 42 R CA 1.830 58.028 56.100 0.163 0.000 0.967 42 R CB -0.391 30.007 30.300 0.162 0.000 0.861 42 R HN 0.548 nan 8.270 nan 0.000 0.442 43 W N 0.883 122.227 121.300 0.072 0.000 2.407 43 W HA -0.097 4.563 4.660 -0.000 0.000 0.305 43 W C 2.028 178.598 176.519 0.084 0.000 1.196 43 W CA 1.119 58.509 57.345 0.075 0.000 1.311 43 W CB -0.123 29.388 29.460 0.084 0.000 1.135 43 W HN 0.128 nan 8.180 nan 0.000 0.514 44 A N 0.818 123.687 122.820 0.081 0.000 1.940 44 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 44 A C 1.500 179.013 177.584 -0.118 0.000 1.176 44 A CA 2.218 54.243 52.037 -0.020 0.000 0.631 44 A CB -1.085 17.993 19.000 0.130 0.000 0.814 44 A HN 0.251 nan 8.150 nan 0.000 0.446 45 D N -0.569 119.790 120.400 -0.068 0.000 2.310 45 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 45 D C 1.925 178.140 176.300 -0.142 0.000 0.965 45 D CA 0.670 54.623 54.000 -0.079 0.000 0.879 45 D CB -0.280 40.507 40.800 -0.023 0.000 0.921 45 D HN 0.495 nan 8.370 nan 0.000 0.510 46 R N -0.539 119.814 120.500 -0.245 0.000 2.276 46 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 46 R C 0.706 176.816 176.300 -0.316 0.000 1.017 46 R CA 0.125 56.042 56.100 -0.305 0.000 1.010 46 R CB -0.197 29.823 30.300 -0.466 0.000 0.900 46 R HN 0.011 nan 8.270 nan 0.000 0.469 47 c N 1.297 119.714 118.600 -0.306 0.000 4.365 47 c HA -0.122 4.448 4.570 -0.000 0.000 0.299 47 c C 0.001 173.978 174.090 -0.189 0.000 1.409 47 c CA 0.675 56.876 56.329 -0.213 0.000 2.007 47 c CB -2.683 39.735 42.510 -0.155 0.000 1.264 47 c HN 0.420 nan 8.230 nan 0.000 0.777 48 T N 0.754 115.130 114.554 -0.297 0.000 2.791 48 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 48 T C -0.367 174.335 174.700 0.003 0.000 0.999 48 T CA -0.183 61.822 62.100 -0.158 0.000 0.952 48 T CB 0.811 69.543 68.868 -0.226 0.000 0.938 48 T HN 0.213 nan 8.240 nan 0.000 0.444 49 F N 4.688 124.630 119.950 -0.014 0.000 2.619 49 F HA 0.567 5.094 4.527 -0.000 0.000 0.350 49 F C 0.229 176.106 175.800 0.129 0.000 1.259 49 F CA -0.768 57.267 58.000 0.059 0.000 1.204 49 F CB -0.984 38.030 39.000 0.023 0.000 1.556 49 F HN 0.707 nan 8.300 nan 0.000 0.650 50 A N 3.725 126.492 122.820 -0.088 0.000 2.599 50 A HA 0.419 4.739 4.320 -0.000 0.000 0.290 50 A C -1.364 176.279 177.584 0.098 0.000 1.101 50 A CA -0.813 51.171 52.037 -0.088 0.000 0.674 50 A CB 0.816 19.896 19.000 0.135 0.000 1.277 50 A HN 0.496 nan 8.150 nan 0.000 0.419 51 H N 1.416 120.466 119.070 -0.033 0.000 2.683 51 H HA 0.361 4.917 4.556 -0.000 0.000 0.339 51 H C 1.003 176.003 175.328 -0.545 0.000 1.081 51 H CA 1.043 56.978 56.048 -0.189 0.000 1.432 51 H CB 1.264 30.913 29.762 -0.188 0.000 1.462 51 H HN 0.803 nan 8.280 nan 0.000 0.557 52 S N 4.030 119.096 115.700 -1.058 0.000 2.579 52 S HA 0.183 4.653 4.470 -0.000 0.000 0.275 52 S C -2.563 171.629 174.600 -0.681 0.000 1.345 52 S CA -1.383 55.843 58.200 -1.624 0.000 1.031 52 S CB 0.731 62.948 63.200 -1.639 0.000 0.892 52 S HN 0.336 nan 8.310 nan 0.000 0.529 53 P HA 0.173 nan 4.420 nan 0.000 0.265 53 P C -1.935 175.223 177.300 -0.236 0.000 1.193 53 P CA -1.104 61.835 63.100 -0.268 0.000 0.765 53 P CB -0.113 31.484 31.700 -0.172 0.000 0.823 54 P HA -0.233 nan 4.420 nan 0.000 0.216 54 P C 1.197 178.411 177.300 -0.143 0.000 1.150 54 P CA 1.513 64.506 63.100 -0.178 0.000 0.843 54 P CB -0.354 31.251 31.700 -0.159 0.000 0.787 55 N N -0.914 117.716 118.700 -0.115 0.000 2.396 55 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 55 N C 1.173 176.640 175.510 -0.071 0.000 1.028 55 N CA 1.836 54.836 53.050 -0.084 0.000 0.893 55 N CB -1.202 37.249 38.487 -0.061 0.000 0.967 55 N HN 0.204 nan 8.380 nan 0.000 0.440 56 T N -1.090 113.411 114.554 -0.087 0.000 3.113 56 T HA 0.042 4.392 4.350 -0.000 0.000 0.256 56 T C 1.079 175.743 174.700 -0.060 0.000 1.131 56 T CA -0.187 61.881 62.100 -0.054 0.000 1.074 56 T CB -0.258 68.575 68.868 -0.057 0.000 0.944 56 T HN 0.493 nan 8.240 nan 0.000 0.516 57 R N 1.332 121.770 120.500 -0.104 0.000 2.782 57 R HA 0.383 4.723 4.340 -0.000 0.000 0.293 57 R C -0.594 175.616 176.300 -0.150 0.000 1.333 57 R CA -0.686 55.342 56.100 -0.119 0.000 1.479 57 R CB -0.078 30.142 30.300 -0.134 0.000 1.306 57 R HN 0.287 nan 8.270 nan 0.000 0.654 58 T N -2.007 112.456 114.554 -0.152 0.000 2.888 58 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 58 T C -0.149 174.357 174.700 -0.322 0.000 1.017 58 T CA -0.808 61.181 62.100 -0.186 0.000 1.022 58 T CB 2.245 71.038 68.868 -0.125 0.000 1.013 58 T HN 0.033 nan 8.240 nan 0.000 0.465 59 V N 3.407 123.107 119.914 -0.356 0.000 2.305 59 V HA 0.633 4.753 4.120 -0.000 0.000 0.275 59 V C 1.281 177.229 176.094 -0.244 0.000 1.020 59 V CA 0.376 62.351 62.300 -0.542 0.000 0.811 59 V CB 0.014 31.533 31.823 -0.507 0.000 1.031 59 V HN 1.503 nan 8.190 nan 0.000 0.439 60 G N 5.596 114.319 108.800 -0.127 0.000 2.602 60 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.310 60 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.310 60 G C 1.133 176.005 174.900 -0.047 0.000 1.183 60 G CA 0.665 45.747 45.100 -0.029 0.000 0.979 60 G HN 0.814 nan 8.290 nan 0.000 0.545 61 K N 1.486 121.862 120.400 -0.040 0.000 2.366 61 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 61 K C 1.239 177.806 176.600 -0.054 0.000 1.044 61 K CA 0.636 56.902 56.287 -0.034 0.000 0.973 61 K CB -0.158 32.336 32.500 -0.010 0.000 0.767 61 K HN 0.571 nan 8.250 nan 0.000 0.475 62 L N 2.418 123.592 121.223 -0.081 0.000 2.307 62 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 62 L C 0.612 177.407 176.870 -0.125 0.000 1.051 62 L CA -0.895 53.886 54.840 -0.099 0.000 0.804 62 L CB 1.289 43.277 42.059 -0.118 0.000 1.197 62 L HN -0.023 nan 8.230 nan 0.000 0.431 63 R N 1.735 122.164 120.500 -0.119 0.000 2.410 63 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 63 R C -1.370 174.838 176.300 -0.153 0.000 1.051 63 R CA -0.312 55.708 56.100 -0.135 0.000 1.021 63 R CB 1.119 31.343 30.300 -0.125 0.000 1.032 63 R HN 0.687 nan 8.270 nan 0.000 0.481 64 c N 2.385 120.887 118.600 -0.164 0.000 2.435 64 c HA 0.663 5.233 4.570 -0.000 0.000 0.333 64 c C 1.085 175.081 174.090 -0.157 0.000 1.202 64 c CA -0.736 55.498 56.329 -0.159 0.000 1.830 64 c CB 1.221 43.631 42.510 -0.166 0.000 2.326 64 c HN 0.907 nan 8.230 nan 0.000 0.507 65 G N 0.588 109.305 108.800 -0.139 0.000 2.525 65 G HA2 0.608 4.568 3.960 -0.000 0.000 0.287 65 G HA3 0.608 4.568 3.960 -0.000 0.000 0.287 65 G C -1.153 173.730 174.900 -0.028 0.000 1.350 65 G CA -0.081 44.918 45.100 -0.168 0.000 1.039 65 G HN 0.832 nan 8.290 nan 0.000 0.513 66 E N -1.158 119.021 120.200 -0.035 0.000 2.347 66 E HA 0.194 4.544 4.350 -0.000 0.000 0.285 66 E C -1.428 175.268 176.600 0.160 0.000 0.925 66 E CA -0.542 55.932 56.400 0.124 0.000 0.779 66 E CB 1.429 31.197 29.700 0.114 0.000 1.233 66 E HN 0.563 nan 8.360 nan 0.000 0.414 67 N N 3.792 122.561 118.700 0.115 0.000 2.361 67 N HA 0.555 5.295 4.740 -0.000 0.000 0.302 67 N C -0.742 174.790 175.510 0.036 0.000 1.074 67 N CA -0.662 52.266 53.050 -0.204 0.000 0.850 67 N CB 1.692 39.382 38.487 -1.329 0.000 1.228 67 N HN 0.341 nan 8.380 nan 0.000 0.491 68 I N -1.127 119.579 120.570 0.227 0.000 2.569 68 I HA 0.693 4.863 4.170 -0.000 0.000 0.296 68 I C -1.475 175.227 176.117 0.975 0.000 1.028 68 I CA -0.928 60.727 61.300 0.593 0.000 1.082 68 I CB 1.812 39.979 38.000 0.279 0.000 1.264 68 I HN 0.407 nan 8.210 nan 0.000 0.429 69 F N 6.138 126.566 119.950 0.796 0.000 2.581 69 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 69 F C -1.351 174.633 175.800 0.308 0.000 1.113 69 F CA -0.697 57.575 58.000 0.454 0.000 0.935 69 F CB 2.318 41.342 39.000 0.040 0.000 1.232 69 F HN 0.685 nan 8.300 nan 0.000 0.445 70 M N 5.457 124.576 119.600 -0.801 0.000 2.386 70 M HA 0.663 5.143 4.480 -0.000 0.000 0.293 70 M C -1.698 174.116 176.300 -0.810 0.000 1.120 70 M CA -0.169 54.756 55.300 -0.625 0.000 0.909 70 M CB 1.977 34.109 32.600 -0.779 0.000 1.661 70 M HN 0.737 nan 8.290 nan 0.000 0.452 71 S N 1.228 116.775 115.700 -0.255 0.000 2.588 71 S HA 0.505 4.975 4.470 -0.000 0.000 0.275 71 S C 0.133 174.823 174.600 0.149 0.000 1.130 71 S CA -0.213 57.959 58.200 -0.046 0.000 0.855 71 S CB 1.613 65.009 63.200 0.326 0.000 1.116 71 S HN 0.778 nan 8.310 nan 0.000 0.472 72 S N -0.259 115.517 115.700 0.127 0.000 2.528 72 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 72 S C 0.251 174.978 174.600 0.213 0.000 0.985 72 S CA -0.126 58.162 58.200 0.146 0.000 0.914 72 S CB -0.321 62.912 63.200 0.056 0.000 0.776 72 S HN 0.671 nan 8.310 nan 0.000 0.526 73 Q N 1.823 121.680 119.800 0.095 0.000 2.377 73 Q HA 0.527 4.867 4.340 -0.000 0.000 0.271 73 Q C -3.015 172.643 176.000 -0.570 0.000 1.077 73 Q CA -2.617 53.054 55.803 -0.220 0.000 0.820 73 Q CB 1.684 30.223 28.738 -0.332 0.000 1.347 73 Q HN 0.153 nan 8.270 nan 0.000 0.444 74 P HA 0.271 nan 4.420 nan 0.000 0.271 74 P C -0.970 175.908 177.300 -0.704 0.000 1.218 74 P CA 0.012 62.539 63.100 -0.955 0.000 0.780 74 P CB 0.473 31.574 31.700 -0.998 0.000 0.901 75 F N 1.782 121.596 119.950 -0.226 0.000 2.563 75 F HA 0.416 4.943 4.527 -0.000 0.000 0.316 75 F C -1.716 173.866 175.800 -0.363 0.000 1.076 75 F CA -2.175 55.626 58.000 -0.332 0.000 0.921 75 F CB 1.464 40.178 39.000 -0.477 0.000 1.209 75 F HN 0.199 nan 8.300 nan 0.000 0.462 76 P HA -0.044 nan 4.420 nan 0.000 0.269 76 P C 0.397 177.618 177.300 -0.132 0.000 1.209 76 P CA -0.027 63.040 63.100 -0.055 0.000 0.776 76 P CB 0.755 32.459 31.700 0.006 0.000 0.876 77 W N 1.410 122.692 121.300 -0.029 0.000 2.325 77 W HA -0.195 4.465 4.660 -0.000 0.000 0.299 77 W C 2.704 179.141 176.519 -0.136 0.000 1.215 77 W CA 1.607 58.917 57.345 -0.059 0.000 1.244 77 W CB -0.827 28.707 29.460 0.123 0.000 1.140 77 W HN 0.312 nan 8.180 nan 0.000 0.523 78 S N -0.264 115.519 115.700 0.140 0.000 2.370 78 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 78 S C 2.018 176.549 174.600 -0.115 0.000 1.033 78 S CA 1.515 59.728 58.200 0.021 0.000 1.011 78 S CB -0.976 62.237 63.200 0.022 0.000 0.852 78 S HN 0.466 nan 8.310 nan 0.000 0.457 79 G N 0.785 109.477 108.800 -0.180 0.000 2.408 79 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 79 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 79 G C 1.443 175.962 174.900 -0.634 0.000 1.150 79 G CA 0.887 45.794 45.100 -0.322 0.000 0.776 79 G HN 0.429 nan 8.290 nan 0.000 0.542 80 V N 0.656 120.080 119.914 -0.817 0.000 2.295 80 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 80 V C 3.020 178.432 176.094 -1.136 0.000 1.049 80 V CA 1.536 63.009 62.300 -1.379 0.000 1.024 80 V CB -0.500 30.432 31.823 -1.485 0.000 0.648 80 V HN 0.240 nan 8.190 nan 0.000 0.447 81 V N -0.344 119.265 119.914 -0.509 0.000 2.343 81 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 81 V C 2.479 178.530 176.094 -0.071 0.000 1.051 81 V CA 2.219 64.437 62.300 -0.136 0.000 1.036 81 V CB -0.737 31.041 31.823 -0.074 0.000 0.654 81 V HN 0.546 nan 8.190 nan 0.000 0.451 82 Q N 0.554 120.260 119.800 -0.157 0.000 2.135 82 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 82 Q C 2.109 178.089 176.000 -0.034 0.000 0.981 82 Q CA 2.205 57.970 55.803 -0.063 0.000 0.856 82 Q CB -0.566 28.104 28.738 -0.113 0.000 0.902 82 Q HN 0.627 nan 8.270 nan 0.000 0.425 83 A N -0.761 121.895 122.820 -0.274 0.000 1.898 83 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 83 A C 1.733 179.325 177.584 0.014 0.000 1.181 83 A CA 1.279 53.168 52.037 -0.248 0.000 0.620 83 A CB -1.020 17.628 19.000 -0.585 0.000 0.819 83 A HN 0.593 nan 8.150 nan 0.000 0.442 84 W N -1.253 120.062 121.300 0.025 0.000 2.355 84 W HA -0.154 4.506 4.660 -0.000 0.000 0.309 84 W C 2.203 178.870 176.519 0.248 0.000 1.206 84 W CA 0.987 58.425 57.345 0.156 0.000 1.284 84 W CB -1.540 28.031 29.460 0.185 0.000 1.145 84 W HN 0.575 nan 8.180 nan 0.000 0.502 85 Y N 1.957 122.479 120.300 0.369 0.000 2.207 85 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 85 Y C 1.885 177.938 175.900 0.255 0.000 1.156 85 Y CA 2.209 60.525 58.100 0.361 0.000 1.182 85 Y CB -0.530 38.073 38.460 0.237 0.000 0.979 85 Y HN -0.202 nan 8.280 nan 0.000 0.521 86 D N 0.270 120.820 120.400 0.250 0.000 2.378 86 D HA -0.129 4.511 4.640 -0.000 0.000 0.222 86 D C 1.564 177.879 176.300 0.026 0.000 0.980 86 D CA 0.860 54.928 54.000 0.113 0.000 0.907 86 D CB -0.225 40.640 40.800 0.107 0.000 0.899 86 D HN 0.584 nan 8.370 nan 0.000 0.527 87 E N 0.223 120.466 120.200 0.071 0.000 2.396 87 E HA -0.130 4.220 4.350 -0.000 0.000 0.200 87 E C 2.000 178.515 176.600 -0.140 0.000 1.023 87 E CA -0.041 56.392 56.400 0.055 0.000 0.857 87 E CB 0.004 29.820 29.700 0.194 0.000 0.775 87 E HN 0.372 nan 8.360 nan 0.000 0.525 88 I N 1.160 121.450 120.570 -0.466 0.000 2.530 88 I HA -0.306 3.864 4.170 -0.000 0.000 0.257 88 I C 1.572 177.549 176.117 -0.232 0.000 1.179 88 I CA 1.200 62.057 61.300 -0.738 0.000 1.440 88 I CB 0.057 37.417 38.000 -1.067 0.000 1.087 88 I HN 0.032 nan 8.210 nan 0.000 0.440 89 K N 0.535 120.867 120.400 -0.114 0.000 2.280 89 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 89 K C 0.774 177.375 176.600 0.001 0.000 1.047 89 K CA 1.388 57.658 56.287 -0.028 0.000 0.942 89 K CB -0.208 32.292 32.500 0.001 0.000 0.739 89 K HN 0.495 nan 8.250 nan 0.000 0.457 90 N N -0.482 118.228 118.700 0.017 0.000 2.275 90 N HA 0.101 4.841 4.740 -0.000 0.000 0.236 90 N C -1.184 174.380 175.510 0.090 0.000 1.154 90 N CA -0.369 52.709 53.050 0.046 0.000 0.866 90 N CB 0.456 38.979 38.487 0.060 0.000 1.093 90 N HN -0.019 nan 8.380 nan 0.000 0.515 91 F N 1.029 120.918 119.950 -0.102 0.000 2.520 91 F HA 0.554 5.081 4.527 -0.000 0.000 0.322 91 F C -1.032 174.740 175.800 -0.046 0.000 1.103 91 F CA -0.875 57.075 58.000 -0.084 0.000 0.926 91 F CB 1.179 40.068 39.000 -0.186 0.000 1.154 91 F HN -0.333 nan 8.300 nan 0.000 0.453 92 V N 6.748 126.154 119.914 -0.846 0.000 2.444 92 V HA 0.168 4.288 4.120 -0.000 0.000 0.294 92 V C -0.928 174.608 176.094 -0.930 0.000 1.022 92 V CA -0.988 60.937 62.300 -0.626 0.000 0.850 92 V CB 1.243 32.890 31.823 -0.293 0.000 0.992 92 V HN 0.716 nan 8.190 nan 0.000 0.426 93 Y N 4.256 124.220 120.300 -0.561 0.000 2.721 93 Y HA 0.360 4.910 4.550 -0.000 0.000 0.329 93 Y C 1.363 177.126 175.900 -0.228 0.000 1.211 93 Y CA 1.915 59.862 58.100 -0.256 0.000 1.512 93 Y CB 0.498 38.982 38.460 0.040 0.000 1.249 93 Y HN 0.994 nan 8.280 nan 0.000 0.549 94 G N 4.518 112.902 108.800 -0.693 0.000 2.217 94 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 94 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 94 G C 0.550 175.281 174.900 -0.281 0.000 0.990 94 G CA 0.359 45.201 45.100 -0.430 0.000 0.627 94 G HN 0.561 nan 8.290 nan 0.000 0.522 95 I N 0.210 120.586 120.570 -0.324 0.000 3.443 95 I HA 0.438 4.608 4.170 -0.000 0.000 0.277 95 I C 2.004 177.984 176.117 -0.228 0.000 1.169 95 I CA 2.268 63.426 61.300 -0.236 0.000 1.419 95 I CB -0.739 37.133 38.000 -0.214 0.000 1.331 95 I HN 1.317 nan 8.210 nan 0.000 0.458 96 G N 1.027 109.594 108.800 -0.389 0.000 2.516 96 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.220 96 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.220 96 G C -0.038 174.777 174.900 -0.142 0.000 1.165 96 G CA -0.178 44.814 45.100 -0.181 0.000 1.013 96 G HN 0.611 nan 8.290 nan 0.000 0.590 97 A N 0.569 123.413 122.820 0.039 0.000 2.488 97 A HA 0.588 4.908 4.320 -0.000 0.000 0.249 97 A C 0.465 178.040 177.584 -0.015 0.000 1.083 97 A CA 1.404 53.474 52.037 0.056 0.000 0.768 97 A CB 0.287 19.331 19.000 0.074 0.000 1.017 97 A HN 0.942 nan 8.150 nan 0.000 0.496 98 K N 3.832 124.222 120.400 -0.016 0.000 2.687 98 K HA 0.376 4.696 4.320 -0.000 0.000 0.249 98 K C -3.034 173.563 176.600 -0.004 0.000 0.994 98 K CA -1.636 54.634 56.287 -0.028 0.000 0.913 98 K CB 1.700 34.161 32.500 -0.065 0.000 1.202 98 K HN 0.426 nan 8.250 nan 0.000 0.460 99 P HA 0.072 nan 4.420 nan 0.000 0.268 99 P C -2.279 175.027 177.300 0.010 0.000 1.208 99 P CA -1.086 62.016 63.100 0.005 0.000 0.777 99 P CB 0.337 32.044 31.700 0.012 0.000 0.875 100 P HA -0.056 nan 4.420 nan 0.000 0.223 100 P C 1.296 178.607 177.300 0.019 0.000 1.151 100 P CA 1.364 64.468 63.100 0.007 0.000 0.787 100 P CB -0.196 31.503 31.700 -0.001 0.000 0.788 101 G N -0.945 107.868 108.800 0.021 0.000 2.920 101 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.208 101 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.208 101 G C 0.448 175.372 174.900 0.040 0.000 1.159 101 G CA -0.004 45.112 45.100 0.027 0.000 0.784 101 G HN 0.195 nan 8.290 nan 0.000 0.535 102 S N -0.181 115.547 115.700 0.046 0.000 2.560 102 S HA 0.261 4.731 4.470 -0.000 0.000 0.284 102 S C 0.240 174.884 174.600 0.074 0.000 1.327 102 S CA -0.405 57.833 58.200 0.064 0.000 1.055 102 S CB 1.961 65.202 63.200 0.068 0.000 0.868 102 S HN 0.013 nan 8.310 nan 0.000 0.506 103 V N 4.320 124.286 119.914 0.087 0.000 2.432 103 V HA 0.202 4.322 4.120 -0.000 0.000 0.271 103 V C 0.792 176.953 176.094 0.112 0.000 1.046 103 V CA -0.068 62.282 62.300 0.083 0.000 0.945 103 V CB 0.437 32.314 31.823 0.091 0.000 0.992 103 V HN 0.865 nan 8.190 nan 0.000 0.471 104 I N 1.389 122.022 120.570 0.105 0.000 4.240 104 I HA 0.421 4.591 4.170 -0.000 0.000 0.331 104 I C 1.854 178.033 176.117 0.104 0.000 1.381 104 I CA 0.464 61.861 61.300 0.162 0.000 1.136 104 I CB 0.208 38.379 38.000 0.284 0.000 1.137 104 I HN 0.511 nan 8.210 nan 0.000 0.411 105 G N 0.932 109.712 108.800 -0.033 0.000 2.470 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 105 G C 1.218 175.985 174.900 -0.221 0.000 1.121 105 G CA 1.184 46.189 45.100 -0.159 0.000 0.766 105 G HN 0.553 nan 8.290 nan 0.000 0.553 106 H N -2.010 117.064 119.070 0.007 0.000 2.372 106 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 106 H C 2.137 177.471 175.328 0.009 0.000 1.065 106 H CA 1.205 57.212 56.048 -0.068 0.000 1.364 106 H CB -0.188 29.597 29.762 0.038 0.000 1.406 106 H HN 0.372 nan 8.280 nan 0.000 0.521 107 Y N 2.178 122.541 120.300 0.105 0.000 2.128 107 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 107 Y C 2.659 178.523 175.900 -0.060 0.000 1.154 107 Y CA 1.957 60.052 58.100 -0.009 0.000 1.149 107 Y CB -0.779 37.576 38.460 -0.174 0.000 0.976 107 Y HN 0.264 nan 8.280 nan 0.000 0.505 108 T N -1.900 112.432 114.554 -0.370 0.000 2.867 108 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 108 T C 1.749 176.385 174.700 -0.106 0.000 1.057 108 T CA 1.450 63.343 62.100 -0.345 0.000 1.136 108 T CB -0.527 68.323 68.868 -0.031 0.000 0.874 108 T HN 0.404 nan 8.240 nan 0.000 0.466 109 Q N 1.227 120.896 119.800 -0.218 0.000 2.079 109 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 109 Q C 2.274 178.064 176.000 -0.349 0.000 0.974 109 Q CA 1.521 57.096 55.803 -0.380 0.000 0.840 109 Q CB -0.941 27.405 28.738 -0.653 0.000 0.898 109 Q HN 0.466 nan 8.270 nan 0.000 0.430 110 V N 0.248 120.060 119.914 -0.170 0.000 2.324 110 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 110 V C 2.008 178.215 176.094 0.188 0.000 1.060 110 V CA 1.838 64.246 62.300 0.179 0.000 1.042 110 V CB -0.681 31.347 31.823 0.342 0.000 0.650 110 V HN 0.532 nan 8.190 nan 0.000 0.450 111 V N -4.339 115.578 119.914 0.005 0.000 3.444 111 V HA 0.187 4.307 4.120 -0.000 0.000 0.308 111 V C 0.633 176.818 176.094 0.151 0.000 1.371 111 V CA -0.796 61.541 62.300 0.061 0.000 1.141 111 V CB -0.626 31.182 31.823 -0.025 0.000 1.037 111 V HN 0.596 nan 8.190 nan 0.000 0.433 112 W N 2.779 124.063 121.300 -0.027 0.000 2.489 112 W HA 0.113 4.773 4.660 -0.000 0.000 0.327 112 W C 1.496 178.058 176.519 0.072 0.000 1.436 112 W CA 0.083 57.441 57.345 0.020 0.000 1.315 112 W CB 0.560 29.957 29.460 -0.105 0.000 1.373 112 W HN 0.722 nan 8.180 nan 0.000 0.557 113 Y N 4.239 124.301 120.300 -0.395 0.000 2.193 113 Y HA -0.294 4.256 4.550 -0.000 0.000 0.285 113 Y C 1.828 177.718 175.900 -0.016 0.000 1.166 113 Y CA 2.279 60.280 58.100 -0.165 0.000 1.181 113 Y CB -0.727 37.616 38.460 -0.195 0.000 0.976 113 Y HN 0.297 nan 8.280 nan 0.000 0.520 114 K N 0.969 120.801 120.400 -0.946 0.000 2.323 114 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 114 K C 0.218 176.819 176.600 0.001 0.000 1.043 114 K CA 0.468 56.411 56.287 -0.573 0.000 0.997 114 K CB -0.142 31.858 32.500 -0.833 0.000 0.807 114 K HN 0.221 nan 8.250 nan 0.000 0.497 115 S N 1.766 117.551 115.700 0.141 0.000 2.670 115 S HA 0.008 4.478 4.470 -0.000 0.000 0.328 115 S C 0.111 174.766 174.600 0.092 0.000 1.179 115 S CA -0.117 58.152 58.200 0.114 0.000 1.194 115 S CB -0.417 62.896 63.200 0.188 0.000 1.359 115 S HN 0.557 nan 8.310 nan 0.000 0.555 116 H N 1.081 120.150 119.070 -0.002 0.000 2.652 116 H HA 0.506 5.062 4.556 -0.000 0.000 0.274 116 H C -0.155 175.144 175.328 -0.048 0.000 1.021 116 H CA -0.423 55.617 56.048 -0.013 0.000 1.187 116 H CB 0.053 29.806 29.762 -0.015 0.000 1.505 116 H HN 0.382 nan 8.280 nan 0.000 0.530 117 L N 1.596 122.589 121.223 -0.384 0.000 2.356 117 L HA 0.479 4.819 4.340 -0.000 0.000 0.277 117 L C -1.066 175.582 176.870 -0.371 0.000 0.996 117 L CA -0.939 53.697 54.840 -0.340 0.000 0.822 117 L CB 2.727 44.543 42.059 -0.405 0.000 1.256 117 L HN 0.240 nan 8.230 nan 0.000 0.413 118 I N 1.422 121.723 120.570 -0.448 0.000 2.647 118 I HA 0.831 5.001 4.170 -0.000 0.000 0.295 118 I C -0.549 175.000 176.117 -0.947 0.000 1.078 118 I CA -0.211 60.686 61.300 -0.672 0.000 1.048 118 I CB 2.153 39.717 38.000 -0.726 0.000 1.239 118 I HN 0.638 nan 8.210 nan 0.000 0.421 119 G N 5.921 114.152 108.800 -0.949 0.000 2.701 119 G HA2 0.656 4.616 3.960 -0.000 0.000 0.300 119 G HA3 0.656 4.616 3.960 -0.000 0.000 0.300 119 G C -1.713 172.792 174.900 -0.657 0.000 1.410 119 G CA -0.360 44.013 45.100 -1.211 0.000 1.014 119 G HN 0.735 nan 8.290 nan 0.000 0.509 120 c N 0.286 118.610 118.600 -0.460 0.000 3.080 120 c HA 1.020 5.590 4.570 -0.000 0.000 0.307 120 c C 0.281 174.583 174.090 0.353 0.000 1.311 120 c CA -0.372 55.982 56.329 0.041 0.000 1.533 120 c CB 1.344 43.782 42.510 -0.120 0.000 1.970 120 c HN 1.259 nan 8.230 nan 0.000 0.467 121 A N 1.016 124.119 122.820 0.473 0.000 2.606 121 A HA 0.949 5.269 4.320 -0.000 0.000 0.293 121 A C -0.664 177.288 177.584 0.613 0.000 1.082 121 A CA -0.206 52.128 52.037 0.496 0.000 0.685 121 A CB 1.414 20.608 19.000 0.323 0.000 1.284 121 A HN 1.481 nan 8.150 nan 0.000 0.408 122 S N -0.098 115.839 115.700 0.396 0.000 2.600 122 S HA 0.916 5.386 4.470 -0.000 0.000 0.300 122 S C -0.421 174.148 174.600 -0.051 0.000 1.087 122 S CA -0.115 58.114 58.200 0.049 0.000 0.965 122 S CB 1.910 64.955 63.200 -0.257 0.000 1.089 122 S HN 2.296 nan 8.310 nan 0.000 0.496 123 A N 1.473 124.195 122.820 -0.162 0.000 2.359 123 A HA 0.679 4.999 4.320 -0.000 0.000 0.303 123 A C -0.561 176.914 177.584 -0.183 0.000 1.066 123 A CA -0.830 51.131 52.037 -0.126 0.000 0.730 123 A CB 1.209 20.148 19.000 -0.102 0.000 1.211 123 A HN 0.862 nan 8.150 nan 0.000 0.439 124 K N 2.641 122.946 120.400 -0.159 0.000 2.250 124 K HA 0.308 4.628 4.320 -0.000 0.000 0.285 124 K C 0.257 176.675 176.600 -0.303 0.000 1.097 124 K CA -0.503 55.601 56.287 -0.305 0.000 0.913 124 K CB 0.068 32.462 32.500 -0.176 0.000 1.179 124 K HN 0.738 nan 8.250 nan 0.000 0.462 125 c N 2.073 120.463 118.600 -0.352 0.000 2.475 125 c HA 0.010 4.580 4.570 -0.000 0.000 0.279 125 c C 1.178 175.120 174.090 -0.246 0.000 1.322 125 c CA 0.377 56.557 56.329 -0.248 0.000 1.734 125 c CB -0.796 41.587 42.510 -0.211 0.000 2.005 125 c HN 0.932 nan 8.230 nan 0.000 0.495 126 S N -1.013 114.479 115.700 -0.347 0.000 2.727 126 S HA 0.288 4.758 4.470 -0.000 0.000 0.278 126 S C 0.544 174.905 174.600 -0.399 0.000 1.186 126 S CA 0.391 58.423 58.200 -0.279 0.000 0.836 126 S CB 0.699 63.791 63.200 -0.180 0.000 1.186 126 S HN 0.374 nan 8.310 nan 0.000 0.499 127 S N 0.334 115.911 115.700 -0.206 0.000 2.507 127 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 127 S C 1.208 175.797 174.600 -0.018 0.000 0.988 127 S CA 0.994 59.142 58.200 -0.087 0.000 0.944 127 S CB -0.793 62.399 63.200 -0.013 0.000 0.762 127 S HN 1.583 nan 8.310 nan 0.000 0.526 128 S N -0.156 115.483 115.700 -0.103 0.000 2.754 128 S HA 0.440 4.910 4.470 -0.000 0.000 0.247 128 S C -0.225 174.333 174.600 -0.070 0.000 1.031 128 S CA -0.763 57.422 58.200 -0.025 0.000 1.014 128 S CB -0.067 63.119 63.200 -0.023 0.000 0.918 128 S HN 0.461 nan 8.310 nan 0.000 0.519 129 K N 0.687 120.942 120.400 -0.242 0.000 2.690 129 K HA 0.350 4.670 4.320 -0.000 0.000 0.264 129 K C -2.272 174.078 176.600 -0.416 0.000 1.040 129 K CA -0.380 55.778 56.287 -0.216 0.000 0.946 129 K CB 0.962 33.353 32.500 -0.181 0.000 1.268 129 K HN 0.262 nan 8.250 nan 0.000 0.473 130 Y N 3.667 123.920 120.300 -0.078 0.000 2.328 130 Y HA 0.427 4.977 4.550 -0.000 0.000 0.336 130 Y C -0.300 175.506 175.900 -0.156 0.000 0.960 130 Y CA -0.812 57.205 58.100 -0.138 0.000 1.134 130 Y CB 1.735 40.166 38.460 -0.049 0.000 1.166 130 Y HN 0.332 nan 8.280 nan 0.000 0.464 131 L N 4.635 125.763 121.223 -0.157 0.000 2.322 131 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 131 L C -1.547 175.247 176.870 -0.128 0.000 1.014 131 L CA -0.891 53.938 54.840 -0.019 0.000 0.815 131 L CB 1.214 43.284 42.059 0.019 0.000 1.247 131 L HN 0.644 nan 8.230 nan 0.000 0.421 132 Y N 3.039 123.527 120.300 0.313 0.000 2.361 132 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 132 Y C -0.335 175.962 175.900 0.662 0.000 0.965 132 Y CA -0.853 57.475 58.100 0.381 0.000 1.091 132 Y CB 2.142 40.646 38.460 0.073 0.000 1.182 132 Y HN 0.094 nan 8.280 nan 0.000 0.450 133 V N 2.840 123.264 119.914 0.849 0.000 2.525 133 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 133 V C -0.710 175.768 176.094 0.639 0.000 1.034 133 V CA -0.845 61.875 62.300 0.700 0.000 0.863 133 V CB 1.564 33.711 31.823 0.541 0.000 0.999 133 V HN 0.897 nan 8.190 nan 0.000 0.423 134 c N 4.344 123.250 118.600 0.510 0.000 2.417 134 c HA 0.675 5.245 4.570 -0.000 0.000 0.324 134 c C -0.004 174.078 174.090 -0.014 0.000 1.240 134 c CA -0.627 55.802 56.329 0.166 0.000 1.632 134 c CB 1.361 43.975 42.510 0.174 0.000 2.241 134 c HN 0.905 nan 8.230 nan 0.000 0.499 135 Q N 1.303 120.960 119.800 -0.238 0.000 2.342 135 Q HA 0.575 4.915 4.340 -0.000 0.000 0.267 135 Q C -1.796 173.960 176.000 -0.408 0.000 1.038 135 Q CA -0.453 55.247 55.803 -0.172 0.000 0.832 135 Q CB 2.323 30.991 28.738 -0.118 0.000 1.323 135 Q HN 0.683 nan 8.270 nan 0.000 0.448 136 Y N 0.331 120.503 120.300 -0.213 0.000 2.361 136 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 136 Y C -0.629 175.125 175.900 -0.243 0.000 0.965 136 Y CA -0.845 57.116 58.100 -0.231 0.000 1.091 136 Y CB 1.516 39.858 38.460 -0.196 0.000 1.182 136 Y HN 0.593 nan 8.280 nan 0.000 0.450 137 c N 4.900 123.407 118.600 -0.155 0.000 2.482 137 c HA 0.548 5.118 4.570 -0.000 0.000 0.317 137 c C -2.403 171.520 174.090 -0.279 0.000 1.197 137 c CA -1.964 54.240 56.329 -0.208 0.000 1.432 137 c CB 1.896 44.255 42.510 -0.252 0.000 2.062 137 c HN 0.518 nan 8.230 nan 0.000 0.471 138 P HA 0.189 nan 4.420 nan 0.000 0.270 138 P C -0.152 177.072 177.300 -0.127 0.000 1.223 138 P CA 0.393 63.423 63.100 -0.116 0.000 0.785 138 P CB 0.508 32.180 31.700 -0.047 0.000 0.923 139 A N 2.097 124.813 122.820 -0.172 0.000 2.531 139 A HA 0.444 4.764 4.320 -0.000 0.000 0.236 139 A C 1.041 178.331 177.584 -0.490 0.000 1.062 139 A CA 0.572 52.447 52.037 -0.270 0.000 0.760 139 A CB -0.717 18.126 19.000 -0.262 0.000 0.995 139 A HN 0.643 nan 8.150 nan 0.000 0.501 140 G N -0.008 108.346 108.800 -0.742 0.000 2.537 140 G HA2 0.432 4.392 3.960 -0.000 0.000 0.297 140 G HA3 0.432 4.392 3.960 -0.000 0.000 0.297 140 G C 0.187 174.195 174.900 -1.486 0.000 1.310 140 G CA -0.049 44.055 45.100 -1.660 0.000 1.027 140 G HN 1.028 nan 8.290 nan 0.000 0.505 141 N N -2.492 114.888 118.700 -2.201 0.000 2.753 141 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 141 N C -0.454 174.689 175.510 -0.611 0.000 1.097 141 N CA 1.301 53.711 53.050 -1.067 0.000 0.786 141 N CB -1.204 36.944 38.487 -0.565 0.000 1.137 141 N HN 0.454 nan 8.380 nan 0.000 0.566 142 I N -0.225 119.962 120.570 -0.638 0.000 2.865 142 I HA 0.370 4.540 4.170 -0.000 0.000 0.302 142 I C -0.263 175.908 176.117 0.090 0.000 1.140 142 I CA -0.545 60.627 61.300 -0.214 0.000 1.021 142 I CB 1.493 39.335 38.000 -0.263 0.000 1.233 142 I HN -0.015 nan 8.210 nan 0.000 0.427 143 R N 3.217 123.793 120.500 0.126 0.000 3.188 143 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 143 R C -0.230 176.283 176.300 0.356 0.000 0.918 143 R CA 0.820 57.048 56.100 0.212 0.000 0.629 143 R CB -2.227 28.191 30.300 0.197 0.000 1.087 143 R HN 1.129 nan 8.270 nan 0.000 0.462 144 G N -1.453 107.536 108.800 0.315 0.000 2.353 144 G HA2 0.065 4.025 3.960 -0.000 0.000 0.308 144 G HA3 0.065 4.025 3.960 -0.000 0.000 0.308 144 G C -1.140 173.958 174.900 0.329 0.000 1.418 144 G CA -0.380 44.914 45.100 0.325 0.000 0.966 144 G HN 0.111 nan 8.290 nan 0.000 0.638 145 S N -0.642 115.186 115.700 0.214 0.000 2.541 145 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 145 S C 1.587 176.348 174.600 0.270 0.000 1.196 145 S CA -0.324 57.979 58.200 0.172 0.000 1.062 145 S CB 1.466 64.691 63.200 0.042 0.000 1.009 145 S HN 0.697 nan 8.310 nan 0.000 0.502 146 I N 2.810 123.530 120.570 0.249 0.000 2.614 146 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 146 I C 2.035 178.317 176.117 0.274 0.000 1.189 146 I CA 0.938 62.417 61.300 0.297 0.000 1.462 146 I CB -0.155 37.939 38.000 0.157 0.000 1.092 146 I HN 0.782 nan 8.210 nan 0.000 0.442 147 A N -0.286 122.615 122.820 0.136 0.000 2.066 147 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 147 A C 1.320 178.817 177.584 -0.146 0.000 1.157 147 A CA 1.474 53.536 52.037 0.041 0.000 0.670 147 A CB -0.596 18.339 19.000 -0.109 0.000 0.804 147 A HN 0.502 nan 8.150 nan 0.000 0.453 148 T N -3.315 111.111 114.554 -0.213 0.000 3.410 148 T HA 0.414 4.764 4.350 -0.000 0.000 0.328 148 T C -2.053 172.447 174.700 -0.333 0.000 1.567 148 T CA -1.176 60.614 62.100 -0.516 0.000 1.626 148 T CB 1.296 69.863 68.868 -0.503 0.000 0.939 148 T HN 0.135 nan 8.240 nan 0.000 0.656 149 P HA 0.018 nan 4.420 nan 0.000 0.230 149 P C -0.220 176.828 177.300 -0.419 0.000 1.158 149 P CA 0.714 63.576 63.100 -0.398 0.000 0.769 149 P CB -0.321 31.363 31.700 -0.026 0.000 0.807 150 Y N -3.000 117.210 120.300 -0.151 0.000 2.655 150 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 150 Y C -0.417 175.442 175.900 -0.069 0.000 1.154 150 Y CA -2.158 55.849 58.100 -0.155 0.000 1.055 150 Y CB 0.790 39.246 38.460 -0.008 0.000 1.295 150 Y HN -0.437 nan 8.280 nan 0.000 0.465 151 K N 1.926 122.345 120.400 0.033 0.000 2.227 151 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 151 K C -0.431 176.283 176.600 0.191 0.000 1.041 151 K CA -0.456 55.854 56.287 0.038 0.000 0.905 151 K CB 0.869 33.317 32.500 -0.086 0.000 1.068 151 K HN 0.897 nan 8.250 nan 0.000 0.470 152 S N 2.106 117.890 115.700 0.140 0.000 2.565 152 S HA 0.775 5.245 4.470 -0.000 0.000 0.274 152 S C 0.292 174.914 174.600 0.036 0.000 1.309 152 S CA -0.131 58.102 58.200 0.055 0.000 1.043 152 S CB 1.543 64.623 63.200 -0.201 0.000 0.939 152 S HN 0.871 nan 8.310 nan 0.000 0.504 153 G N 1.087 109.901 108.800 0.023 0.000 2.323 153 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 153 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 153 G C -3.584 171.319 174.900 0.005 0.000 1.278 153 G CA -0.974 44.133 45.100 0.011 0.000 0.860 153 G HN 0.591 nan 8.290 nan 0.000 0.504 154 P HA 0.216 nan 4.420 nan 0.000 0.264 154 P C -2.328 174.971 177.300 -0.002 0.000 1.183 154 P CA -0.506 62.594 63.100 0.000 0.000 0.763 154 P CB 0.128 31.829 31.700 0.002 0.000 0.807 155 P HA -0.115 nan 4.420 nan 0.000 0.264 155 P C -0.088 177.208 177.300 -0.006 0.000 1.193 155 P CA 0.263 63.356 63.100 -0.012 0.000 0.763 155 P CB 0.009 31.700 31.700 -0.014 0.000 0.810 156 c N 2.240 120.836 118.600 -0.006 0.000 4.358 156 c HA -0.182 4.388 4.570 -0.000 0.000 0.287 156 c C 2.186 176.280 174.090 0.006 0.000 1.414 156 c CA 0.810 57.140 56.329 0.001 0.000 1.949 156 c CB -2.805 39.705 42.510 0.000 0.000 1.274 156 c HN 0.730 nan 8.230 nan 0.000 0.793 157 A N -0.416 122.408 122.820 0.006 0.000 2.070 157 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 157 A C 1.592 179.183 177.584 0.010 0.000 1.159 157 A CA 2.089 54.130 52.037 0.007 0.000 0.656 157 A CB -0.194 18.809 19.000 0.006 0.000 0.800 157 A HN 0.732 nan 8.150 nan 0.000 0.453 158 D N -1.227 119.181 120.400 0.014 0.000 2.342 158 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 158 D C 0.495 176.809 176.300 0.024 0.000 1.101 158 D CA 0.763 54.774 54.000 0.020 0.000 0.837 158 D CB -0.010 40.802 40.800 0.021 0.000 0.938 158 D HN 0.589 nan 8.370 nan 0.000 0.508 159 c N -1.144 117.467 118.600 0.018 0.000 3.181 159 c HA 0.327 4.897 4.570 -0.000 0.000 0.216 159 c C -1.616 172.481 174.090 0.012 0.000 1.834 159 c CA -1.196 55.143 56.329 0.017 0.000 1.208 159 c CB 0.512 43.031 42.510 0.015 0.000 2.103 159 c HN -0.097 nan 8.230 nan 0.000 0.579 160 P HA -0.044 nan 4.420 nan 0.000 0.221 160 P C 1.111 178.415 177.300 0.007 0.000 1.145 160 P CA 1.465 64.570 63.100 0.009 0.000 0.795 160 P CB 0.203 31.909 31.700 0.009 0.000 0.775 161 S N -1.534 114.171 115.700 0.009 0.000 2.578 161 S HA 0.435 4.905 4.470 -0.000 0.000 0.231 161 S C 1.122 175.726 174.600 0.006 0.000 0.994 161 S CA 0.110 58.315 58.200 0.007 0.000 0.956 161 S CB 0.335 63.540 63.200 0.009 0.000 0.870 161 S HN 0.164 nan 8.310 nan 0.000 0.494 162 A N 0.314 123.138 122.820 0.006 0.000 2.568 162 A HA 0.383 4.703 4.320 -0.000 0.000 0.287 162 A C 0.130 177.716 177.584 0.002 0.000 0.967 162 A CA -0.330 51.709 52.037 0.003 0.000 1.004 162 A CB -0.463 18.538 19.000 0.002 0.000 1.233 162 A HN 0.432 nan 8.150 nan 0.000 0.513 163 c N 0.799 119.401 118.600 0.003 0.000 2.415 163 c HA 0.677 5.247 4.570 -0.000 0.000 0.369 163 c C 0.034 174.125 174.090 0.002 0.000 1.279 163 c CA -0.018 56.312 56.329 0.002 0.000 1.886 163 c CB 0.021 42.533 42.510 0.002 0.000 2.468 163 c HN 0.578 nan 8.230 nan 0.000 0.553 164 V N 8.665 128.581 119.914 0.002 0.000 2.525 164 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 164 V C -0.243 175.853 176.094 0.003 0.000 1.034 164 V CA -0.385 61.916 62.300 0.003 0.000 0.863 164 V CB 1.330 33.156 31.823 0.004 0.000 0.999 164 V HN 1.029 nan 8.190 nan 0.000 0.423 165 N N 5.278 123.979 118.700 0.002 0.000 2.705 165 N HA -0.221 4.519 4.740 -0.000 0.000 0.255 165 N C 0.631 176.140 175.510 -0.002 0.000 1.008 165 N CA 1.250 54.300 53.050 0.001 0.000 0.742 165 N CB -0.753 37.736 38.487 0.003 0.000 0.906 165 N HN 0.979 nan 8.380 nan 0.000 0.541 166 R N -3.267 117.231 120.500 -0.004 0.000 3.989 166 R HA -0.188 4.152 4.340 -0.000 0.000 0.377 166 R C -0.286 176.007 176.300 -0.013 0.000 1.158 166 R CA 1.201 57.294 56.100 -0.011 0.000 1.035 166 R CB -1.540 28.751 30.300 -0.015 0.000 1.557 166 R HN 0.475 nan 8.270 nan 0.000 0.551 167 L N -0.419 120.802 121.223 -0.003 0.000 2.362 167 L HA 0.501 4.841 4.340 -0.000 0.000 0.271 167 L C 0.382 177.256 176.870 0.006 0.000 1.002 167 L CA -1.115 53.726 54.840 0.002 0.000 0.818 167 L CB 2.004 44.071 42.059 0.013 0.000 1.298 167 L HN 0.016 nan 8.230 nan 0.000 0.420 168 c N 0.660 119.266 118.600 0.010 0.000 2.604 168 c HA 0.375 4.945 4.570 -0.000 0.000 0.396 168 c C 1.384 175.475 174.090 0.001 0.000 1.282 168 c CA -0.197 56.138 56.329 0.010 0.000 2.292 168 c CB 0.628 43.151 42.510 0.021 0.000 2.633 168 c HN 0.913 nan 8.230 nan 0.000 0.620 169 T N -1.726 112.822 114.554 -0.010 0.000 3.337 169 T HA 0.108 4.458 4.350 -0.000 0.000 0.299 169 T C -0.047 174.623 174.700 -0.050 0.000 0.998 169 T CA -0.335 61.749 62.100 -0.027 0.000 0.948 169 T CB -0.599 68.261 68.868 -0.014 0.000 1.170 169 T HN 0.759 nan 8.240 nan 0.000 0.508 170 N N 1.295 119.966 118.700 -0.049 0.000 2.806 170 N HA 0.288 5.028 4.740 -0.000 0.000 0.315 170 N C -3.136 172.329 175.510 -0.076 0.000 1.738 170 N CA -1.932 51.089 53.050 -0.049 0.000 0.993 170 N CB 0.649 39.130 38.487 -0.010 0.000 1.324 170 N HN 0.251 nan 8.380 nan 0.000 0.493 171 P HA 0.001 nan 4.420 nan 0.000 0.268 171 P C 0.168 177.404 177.300 -0.108 0.000 1.205 171 P CA -0.320 62.641 63.100 -0.233 0.000 0.771 171 P CB 1.004 32.283 31.700 -0.702 0.000 0.858 172 c N 4.454 123.042 118.600 -0.020 0.000 2.576 172 c HA 0.174 4.744 4.570 -0.000 0.000 0.401 172 c C 1.619 175.734 174.090 0.042 0.000 1.314 172 c CA -0.295 56.059 56.329 0.041 0.000 1.855 172 c CB -1.612 40.956 42.510 0.097 0.000 2.537 172 c HN 0.482 nan 8.230 nan 0.000 0.578 173 N N 3.006 121.708 118.700 0.002 0.000 2.280 173 N HA 0.064 4.804 4.740 -0.000 0.000 0.192 173 N C -0.507 174.969 175.510 -0.056 0.000 1.109 173 N CA 0.264 53.295 53.050 -0.031 0.000 0.855 173 N CB 0.114 38.547 38.487 -0.090 0.000 0.974 173 N HN 0.706 nan 8.380 nan 0.000 0.482 174 Y N 1.247 121.577 120.300 0.049 0.000 2.314 174 Y HA 0.163 4.713 4.550 -0.000 0.000 0.334 174 Y C 0.717 176.644 175.900 0.044 0.000 1.266 174 Y CA -0.299 57.835 58.100 0.057 0.000 1.391 174 Y CB 0.520 39.037 38.460 0.096 0.000 1.306 174 Y HN -0.108 nan 8.280 nan 0.000 0.558 175 N N 2.006 120.853 118.700 0.246 0.000 2.399 175 N HA 0.243 4.983 4.740 -0.000 0.000 0.280 175 N C -1.517 174.039 175.510 0.077 0.000 1.008 175 N CA -0.601 52.521 53.050 0.119 0.000 0.894 175 N CB 0.485 39.010 38.487 0.064 0.000 1.273 175 N HN 0.468 nan 8.380 nan 0.000 0.486 176 N N 1.759 120.487 118.700 0.047 0.000 2.530 176 N HA 0.068 4.808 4.740 -0.000 0.000 0.273 176 N C 0.026 175.499 175.510 -0.061 0.000 1.173 176 N CA -0.024 53.031 53.050 0.008 0.000 0.967 176 N CB 0.957 39.467 38.487 0.039 0.000 1.109 176 N HN 0.571 nan 8.380 nan 0.000 0.453 177 D N 0.469 120.764 120.400 -0.176 0.000 2.271 177 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 177 D C -0.233 175.729 176.300 -0.563 0.000 0.967 177 D CA 1.058 54.786 54.000 -0.452 0.000 0.867 177 D CB 0.187 40.546 40.800 -0.735 0.000 0.960 177 D HN 0.368 nan 8.370 nan 0.000 0.509 178 F N -0.422 119.565 119.950 0.062 0.000 2.546 178 F HA 0.294 4.821 4.527 -0.000 0.000 0.320 178 F C 1.523 177.354 175.800 0.051 0.000 1.076 178 F CA -0.942 57.093 58.000 0.058 0.000 0.928 178 F CB 1.776 40.830 39.000 0.091 0.000 1.189 178 F HN -0.382 nan 8.300 nan 0.000 0.465 179 S N 0.591 116.436 115.700 0.242 0.000 2.423 179 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 179 S C 1.271 175.950 174.600 0.132 0.000 1.014 179 S CA 1.217 59.506 58.200 0.148 0.000 0.965 179 S CB -0.419 62.847 63.200 0.109 0.000 0.785 179 S HN 0.703 nan 8.310 nan 0.000 0.495 180 N N 0.446 119.234 118.700 0.147 0.000 2.327 180 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 180 N C 0.690 176.259 175.510 0.099 0.000 1.130 180 N CA -0.182 52.926 53.050 0.096 0.000 0.845 180 N CB -1.099 37.424 38.487 0.060 0.000 1.073 180 N HN 0.204 nan 8.380 nan 0.000 0.496 181 c N 0.577 119.254 118.600 0.128 0.000 2.435 181 c HA -0.012 4.558 4.570 -0.000 0.000 0.279 181 c C 2.567 176.669 174.090 0.020 0.000 1.321 181 c CA 0.638 57.025 56.329 0.096 0.000 1.752 181 c CB -0.704 41.868 42.510 0.103 0.000 1.959 181 c HN 0.588 nan 8.230 nan 0.000 0.500 182 K N 0.646 121.061 120.400 0.024 0.000 2.026 182 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 182 K C 2.301 178.894 176.600 -0.011 0.000 1.048 182 K CA 1.815 58.102 56.287 0.001 0.000 0.929 182 K CB -0.337 32.173 32.500 0.016 0.000 0.713 182 K HN 0.415 nan 8.250 nan 0.000 0.439 183 S N 0.534 116.235 115.700 0.001 0.000 2.368 183 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 183 S C 1.967 176.552 174.600 -0.026 0.000 1.029 183 S CA 0.904 59.099 58.200 -0.007 0.000 0.988 183 S CB -0.232 62.971 63.200 0.004 0.000 0.838 183 S HN 0.336 nan 8.310 nan 0.000 0.462 184 L N 1.127 122.333 121.223 -0.028 0.000 1.989 184 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 184 L C 3.003 179.795 176.870 -0.129 0.000 1.071 184 L CA 1.463 56.258 54.840 -0.075 0.000 0.749 184 L CB -0.784 41.231 42.059 -0.073 0.000 0.890 184 L HN 0.426 nan 8.230 nan 0.000 0.431 185 A N -0.368 122.377 122.820 -0.125 0.000 1.908 185 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 185 A C 2.365 179.889 177.584 -0.100 0.000 1.181 185 A CA 1.678 53.628 52.037 -0.146 0.000 0.627 185 A CB -0.388 18.522 19.000 -0.150 0.000 0.818 185 A HN 0.285 nan 8.150 nan 0.000 0.445 186 K N -0.065 120.296 120.400 -0.065 0.000 2.026 186 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 186 K C 2.205 178.778 176.600 -0.046 0.000 1.048 186 K CA 1.773 58.035 56.287 -0.042 0.000 0.929 186 K CB -0.212 32.272 32.500 -0.027 0.000 0.713 186 K HN 0.753 nan 8.250 nan 0.000 0.439 187 K N 0.356 120.726 120.400 -0.050 0.000 2.167 187 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 187 K C 1.862 178.426 176.600 -0.059 0.000 1.052 187 K CA 1.640 57.900 56.287 -0.045 0.000 0.956 187 K CB -0.022 32.457 32.500 -0.035 0.000 0.735 187 K HN 0.023 nan 8.250 nan 0.000 0.451 188 S N 0.679 116.325 115.700 -0.090 0.000 2.558 188 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 188 S C 0.441 174.979 174.600 -0.102 0.000 0.975 188 S CA -0.254 57.879 58.200 -0.112 0.000 0.912 188 S CB -0.197 62.891 63.200 -0.187 0.000 0.776 188 S HN 0.322 nan 8.310 nan 0.000 0.526 189 K N -0.215 120.134 120.400 -0.086 0.000 2.960 189 K HA -0.214 4.106 4.320 -0.000 0.000 0.259 189 K C 0.043 176.588 176.600 -0.092 0.000 1.025 189 K CA 0.571 56.816 56.287 -0.070 0.000 0.756 189 K CB -2.822 29.649 32.500 -0.047 0.000 1.221 189 K HN 0.647 nan 8.250 nan 0.000 0.483 190 c N -0.721 117.791 118.600 -0.148 0.000 4.356 190 c HA -0.197 4.373 4.570 -0.000 0.000 0.296 190 c C 1.685 175.688 174.090 -0.146 0.000 1.424 190 c CA 1.265 57.475 56.329 -0.198 0.000 2.000 190 c CB -2.204 40.160 42.510 -0.242 0.000 1.262 190 c HN 0.654 nan 8.230 nan 0.000 0.789 191 Q N -0.771 118.955 119.800 -0.124 0.000 2.424 191 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 191 Q C 0.886 176.827 176.000 -0.098 0.000 0.933 191 Q CA 0.677 56.431 55.803 -0.083 0.000 0.929 191 Q CB 0.273 28.977 28.738 -0.057 0.000 1.037 191 Q HN 0.811 nan 8.270 nan 0.000 0.511 192 T N 0.658 115.108 114.554 -0.173 0.000 2.817 192 T HA 0.042 4.392 4.350 -0.000 0.000 0.293 192 T C 0.723 175.285 174.700 -0.230 0.000 0.964 192 T CA -0.367 61.604 62.100 -0.214 0.000 1.085 192 T CB 1.624 70.272 68.868 -0.366 0.000 0.921 192 T HN 0.074 nan 8.240 nan 0.000 0.502 193 E N 2.821 122.963 120.200 -0.096 0.000 2.038 193 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 193 E C 1.993 178.606 176.600 0.021 0.000 1.000 193 E CA 1.801 58.195 56.400 -0.010 0.000 0.803 193 E CB -0.098 29.642 29.700 0.066 0.000 0.750 193 E HN 0.891 nan 8.360 nan 0.000 0.448 194 W N 0.530 121.850 121.300 0.032 0.000 2.374 194 W HA -0.121 4.539 4.660 -0.000 0.000 0.288 194 W C 1.637 178.189 176.519 0.056 0.000 1.218 194 W CA 0.668 58.042 57.345 0.049 0.000 1.245 194 W CB -0.867 28.625 29.460 0.052 0.000 1.126 194 W HN 0.035 nan 8.180 nan 0.000 0.545 195 I N 1.746 121.874 120.570 -0.736 0.000 2.179 195 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 195 I C 2.689 178.631 176.117 -0.290 0.000 1.088 195 I CA 1.708 62.588 61.300 -0.700 0.000 1.357 195 I CB -0.646 36.807 38.000 -0.912 0.000 1.051 195 I HN -0.121 nan 8.210 nan 0.000 0.409 196 K N 0.732 120.989 120.400 -0.238 0.000 2.113 196 K HA -0.247 4.072 4.320 -0.000 0.000 0.208 196 K C 2.200 178.801 176.600 0.001 0.000 1.047 196 K CA 1.473 57.670 56.287 -0.149 0.000 0.928 196 K CB -0.112 32.392 32.500 0.007 0.000 0.716 196 K HN 0.230 nan 8.250 nan 0.000 0.446 197 K N 0.907 121.343 120.400 0.061 0.000 2.076 197 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 197 K C 1.448 178.112 176.600 0.107 0.000 1.051 197 K CA 1.100 57.456 56.287 0.114 0.000 0.949 197 K CB 0.300 32.891 32.500 0.152 0.000 0.726 197 K HN -0.028 nan 8.250 nan 0.000 0.443 198 K N -0.933 119.562 120.400 0.158 0.000 2.354 198 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 198 K C 0.292 176.943 176.600 0.086 0.000 1.038 198 K CA 0.087 56.467 56.287 0.154 0.000 1.052 198 K CB 0.921 33.643 32.500 0.369 0.000 0.861 198 K HN 0.082 nan 8.250 nan 0.000 0.535 199 c N 2.622 121.239 118.600 0.029 0.000 2.808 199 c HA 0.228 4.798 4.570 -0.000 0.000 0.261 199 c C -1.462 172.500 174.090 -0.214 0.000 1.574 199 c CA -1.181 55.116 56.329 -0.053 0.000 1.611 199 c CB 0.010 42.489 42.510 -0.051 0.000 2.726 199 c HN 0.239 nan 8.230 nan 0.000 0.528 200 P HA -0.099 nan 4.420 nan 0.000 0.221 200 P C 1.523 178.591 177.300 -0.387 0.000 1.150 200 P CA 1.675 64.538 63.100 -0.396 0.000 0.800 200 P CB 0.311 31.736 31.700 -0.458 0.000 0.787 201 A N 0.449 123.192 122.820 -0.127 0.000 1.873 201 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 201 A C 2.468 179.983 177.584 -0.115 0.000 1.186 201 A CA 2.054 54.095 52.037 0.006 0.000 0.616 201 A CB -1.494 17.561 19.000 0.091 0.000 0.823 201 A HN 0.173 nan 8.150 nan 0.000 0.442 202 S N -1.077 114.529 115.700 -0.156 0.000 2.402 202 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 202 S C 1.789 176.193 174.600 -0.326 0.000 1.021 202 S CA 1.346 59.440 58.200 -0.176 0.000 0.974 202 S CB -0.552 62.577 63.200 -0.119 0.000 0.800 202 S HN 0.698 nan 8.310 nan 0.000 0.484 203 c N 0.095 118.364 118.600 -0.552 0.000 2.485 203 c HA 0.238 4.808 4.570 -0.000 0.000 0.277 203 c C 1.719 175.243 174.090 -0.943 0.000 1.376 203 c CA 0.046 55.877 56.329 -0.829 0.000 1.759 203 c CB -1.180 40.585 42.510 -1.241 0.000 1.970 203 c HN 0.576 nan 8.230 nan 0.000 0.509 204 F N -1.555 118.165 119.950 -0.384 0.000 2.711 204 F HA 0.248 4.775 4.527 -0.000 0.000 0.296 204 F C 1.312 176.928 175.800 -0.307 0.000 1.096 204 F CA -0.498 57.306 58.000 -0.327 0.000 1.280 204 F CB -0.791 38.105 39.000 -0.173 0.000 1.060 204 F HN -0.062 nan 8.300 nan 0.000 0.608 205 c N 1.563 120.109 118.600 -0.090 0.000 2.615 205 c HA 0.168 4.738 4.570 -0.000 0.000 0.503 205 c C 1.645 175.691 174.090 -0.074 0.000 1.039 205 c CA -0.267 56.060 56.329 -0.003 0.000 1.226 205 c CB -2.537 40.023 42.510 0.083 0.000 1.447 205 c HN 0.465 nan 8.230 nan 0.000 0.572 206 H N 0.518 119.639 119.070 0.085 0.000 2.428 206 H HA -0.050 4.506 4.556 -0.000 0.000 0.296 206 H C 1.237 176.591 175.328 0.042 0.000 1.062 206 H CA 1.269 57.346 56.048 0.050 0.000 1.350 206 H CB 0.153 29.942 29.762 0.045 0.000 1.403 206 H HN 0.583 nan 8.280 nan 0.000 0.533 207 N N -0.025 118.765 118.700 0.150 0.000 2.351 207 N HA 0.070 4.810 4.740 -0.000 0.000 0.254 207 N C -0.747 174.804 175.510 0.067 0.000 1.241 207 N CA -0.132 52.975 53.050 0.095 0.000 0.883 207 N CB 0.850 39.386 38.487 0.083 0.000 1.202 207 N HN -0.035 nan 8.380 nan 0.000 0.512 208 K N 0.513 120.952 120.400 0.066 0.000 2.185 208 K HA 0.423 4.743 4.320 -0.000 0.000 0.240 208 K C -0.147 176.490 176.600 0.062 0.000 0.983 208 K CA -0.762 55.556 56.287 0.051 0.000 0.873 208 K CB 1.559 34.089 32.500 0.051 0.000 1.118 208 K HN -0.076 nan 8.250 nan 0.000 0.441 209 I N 3.366 123.973 120.570 0.062 0.000 2.379 209 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 209 I C 0.763 176.965 176.117 0.143 0.000 1.063 209 I CA -0.105 61.265 61.300 0.115 0.000 1.351 209 I CB -0.548 37.527 38.000 0.126 0.000 1.410 209 I HN 0.384 nan 8.210 nan 0.000 0.505 210 I N 0.000 120.683 120.570 0.188 0.000 2.984 210 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 210 I CA 0.000 61.416 61.300 0.193 0.000 1.566 210 I CB 0.000 38.075 38.000 0.125 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494