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 3n07_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSTVSTLYGE VEPSLLEIAK QIKLLICDVD GVFSDGLIYX GNQGEELKTF DATA SEQUENCE HTRDGYGVKA LXNAGIEIAI ITGRRSQIVE NRXKALGISL IYQGQDDKVQ DATA SEQUENCE AYYDICQKLA IAPEQTGYIG DDLIDWPVXE KVALRVCVAD GHPLLAQRAN DATA SEQUENCE YVTHIKGGHG AVREVCDLIL QARNEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 S N 2.577 118.287 115.700 0.018 0.000 2.402 3 S HA 0.090 4.560 4.470 -0.000 0.000 0.229 3 S C 1.148 175.764 174.600 0.027 0.000 1.021 3 S CA 1.497 59.710 58.200 0.021 0.000 0.974 3 S CB -0.045 63.167 63.200 0.019 0.000 0.800 3 S HN 1.005 nan 8.310 nan 0.000 0.484 4 T N -1.691 112.880 114.554 0.028 0.000 2.883 4 T HA 0.703 5.053 4.350 -0.000 0.000 0.296 4 T C -0.915 173.805 174.700 0.034 0.000 1.117 4 T CA -0.819 61.303 62.100 0.037 0.000 1.006 4 T CB 1.840 70.735 68.868 0.044 0.000 1.191 4 T HN -0.186 nan 8.240 nan 0.000 0.508 5 V N 1.791 121.729 119.914 0.041 0.000 2.495 5 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 5 V C 0.224 176.344 176.094 0.043 0.000 1.031 5 V CA -0.839 61.483 62.300 0.036 0.000 0.871 5 V CB 1.894 33.737 31.823 0.033 0.000 0.988 5 V HN 1.114 nan 8.190 nan 0.000 0.432 6 S N 3.413 119.132 115.700 0.032 0.000 2.549 6 S HA 0.417 4.887 4.470 -0.000 0.000 0.279 6 S C 0.494 175.117 174.600 0.039 0.000 1.321 6 S CA -0.319 57.898 58.200 0.030 0.000 1.054 6 S CB 0.876 64.083 63.200 0.011 0.000 0.899 6 S HN 1.001 nan 8.310 nan 0.000 0.497 7 T N 0.001 114.590 114.554 0.057 0.000 2.870 7 T HA 0.507 4.857 4.350 -0.000 0.000 0.277 7 T C 1.067 175.782 174.700 0.027 0.000 1.000 7 T CA -1.000 61.150 62.100 0.082 0.000 0.982 7 T CB 0.237 69.210 68.868 0.175 0.000 1.249 7 T HN 0.333 nan 8.240 nan 0.000 0.589 8 L N -0.631 120.594 121.223 0.003 0.000 2.465 8 L HA 0.088 4.428 4.340 -0.000 0.000 0.224 8 L C 1.102 177.703 176.870 -0.447 0.000 1.145 8 L CA 1.088 55.769 54.840 -0.265 0.000 0.834 8 L CB -0.444 41.347 42.059 -0.448 0.000 0.944 8 L HN 0.688 nan 8.230 nan 0.000 0.451 9 Y N -1.467 118.785 120.300 -0.079 0.000 2.527 9 Y HA 0.443 4.993 4.550 -0.000 0.000 0.247 9 Y C 1.125 176.742 175.900 -0.472 0.000 1.138 9 Y CA 0.088 58.047 58.100 -0.235 0.000 1.228 9 Y CB 1.070 39.442 38.460 -0.146 0.000 1.252 9 Y HN 0.041 nan 8.280 nan 0.000 0.531 10 G N -0.300 108.442 108.800 -0.097 0.000 2.441 10 G HA2 0.187 4.147 3.960 -0.000 0.000 0.222 10 G HA3 0.187 4.147 3.960 -0.000 0.000 0.222 10 G C -1.740 173.185 174.900 0.042 0.000 1.254 10 G CA -0.902 44.150 45.100 -0.081 0.000 0.959 10 G HN -0.194 nan 8.290 nan 0.000 0.474 11 E N 0.208 120.461 120.200 0.088 0.000 2.224 11 E HA 0.551 4.901 4.350 -0.000 0.000 0.265 11 E C -0.455 176.225 176.600 0.133 0.000 0.878 11 E CA -0.593 55.862 56.400 0.091 0.000 0.759 11 E CB 2.353 32.090 29.700 0.062 0.000 1.164 11 E HN 1.160 nan 8.360 nan 0.000 0.414 12 V N -0.600 119.390 119.914 0.128 0.000 2.815 12 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 12 V C 0.177 176.325 176.094 0.090 0.000 1.064 12 V CA -1.011 61.374 62.300 0.142 0.000 0.952 12 V CB 1.909 33.827 31.823 0.159 0.000 1.020 12 V HN 0.496 nan 8.190 nan 0.000 0.439 13 E N 3.530 123.782 120.200 0.086 0.000 2.384 13 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 13 E C -1.796 174.833 176.600 0.048 0.000 1.012 13 E CA -1.303 55.133 56.400 0.060 0.000 0.901 13 E CB 1.227 30.962 29.700 0.057 0.000 0.967 13 E HN 0.584 nan 8.360 nan 0.000 0.435 14 P HA -0.238 nan 4.420 nan 0.000 0.217 14 P C 1.412 178.727 177.300 0.024 0.000 1.148 14 P CA 1.450 64.567 63.100 0.027 0.000 0.828 14 P CB 0.121 31.835 31.700 0.023 0.000 0.783 15 S N -0.865 114.851 115.700 0.028 0.000 2.383 15 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 15 S C 1.892 176.507 174.600 0.025 0.000 1.030 15 S CA 1.168 59.383 58.200 0.025 0.000 1.002 15 S CB -1.596 61.621 63.200 0.028 0.000 0.829 15 S HN 0.050 nan 8.310 nan 0.000 0.467 16 L N 0.913 122.156 121.223 0.033 0.000 2.072 16 L HA 0.241 4.581 4.340 -0.000 0.000 0.205 16 L C 2.388 179.256 176.870 -0.002 0.000 1.079 16 L CA 1.300 56.157 54.840 0.028 0.000 0.752 16 L CB -0.446 41.650 42.059 0.061 0.000 0.906 16 L HN 0.324 nan 8.230 nan 0.000 0.436 17 L N -0.628 120.596 121.223 0.002 0.000 2.083 17 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 17 L C 2.552 179.417 176.870 -0.008 0.000 1.083 17 L CA 1.341 56.174 54.840 -0.012 0.000 0.752 17 L CB -0.392 41.668 42.059 0.002 0.000 0.899 17 L HN 0.358 nan 8.230 nan 0.000 0.433 18 E N 0.791 120.992 120.200 0.002 0.000 2.110 18 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 18 E C 2.008 178.608 176.600 0.001 0.000 0.988 18 E CA 1.369 57.771 56.400 0.003 0.000 0.804 18 E CB -0.199 29.506 29.700 0.009 0.000 0.745 18 E HN 0.438 nan 8.360 nan 0.000 0.458 19 I N 0.146 120.716 120.570 0.001 0.000 2.226 19 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 19 I C 2.329 178.439 176.117 -0.012 0.000 1.100 19 I CA 1.115 62.415 61.300 -0.001 0.000 1.374 19 I CB -0.399 37.603 38.000 0.004 0.000 1.057 19 I HN 0.168 nan 8.210 nan 0.000 0.413 20 A N 0.547 123.350 122.820 -0.028 0.000 1.933 20 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 20 A C 2.359 179.927 177.584 -0.026 0.000 1.175 20 A CA 1.828 53.838 52.037 -0.044 0.000 0.628 20 A CB -0.522 18.429 19.000 -0.081 0.000 0.814 20 A HN 0.354 nan 8.150 nan 0.000 0.444 21 K N -0.237 120.153 120.400 -0.016 0.000 2.147 21 K HA -0.209 4.110 4.320 -0.000 0.000 0.205 21 K C 1.390 177.988 176.600 -0.003 0.000 1.049 21 K CA 1.702 57.984 56.287 -0.008 0.000 0.936 21 K CB -0.067 32.431 32.500 -0.003 0.000 0.722 21 K HN 0.680 nan 8.250 nan 0.000 0.446 22 Q N 0.437 120.236 119.800 -0.001 0.000 2.189 22 Q HA 0.210 4.550 4.340 -0.000 0.000 0.221 22 Q C -0.443 175.560 176.000 0.006 0.000 0.848 22 Q CA -0.217 55.588 55.803 0.004 0.000 1.007 22 Q CB 0.292 29.033 28.738 0.006 0.000 1.116 22 Q HN 0.051 nan 8.270 nan 0.000 0.481 23 I N 1.638 122.210 120.570 0.002 0.000 2.517 23 I HA 0.032 4.201 4.170 -0.000 0.000 0.285 23 I C 0.768 176.891 176.117 0.010 0.000 1.106 23 I CA 0.449 61.753 61.300 0.006 0.000 1.402 23 I CB 0.856 38.855 38.000 -0.002 0.000 1.399 23 I HN 0.401 nan 8.210 nan 0.000 0.535 24 K N 4.744 125.155 120.400 0.019 0.000 2.380 24 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 24 K C -0.368 176.248 176.600 0.026 0.000 1.070 24 K CA -0.017 56.282 56.287 0.020 0.000 1.040 24 K CB 0.699 33.212 32.500 0.021 0.000 0.903 24 K HN 0.350 nan 8.250 nan 0.000 0.549 25 L N 1.106 122.350 121.223 0.034 0.000 2.470 25 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 25 L C -2.095 174.800 176.870 0.042 0.000 0.964 25 L CA -0.961 53.906 54.840 0.045 0.000 0.839 25 L CB 1.822 43.921 42.059 0.067 0.000 1.276 25 L HN -0.130 nan 8.230 nan 0.000 0.403 26 L N 6.156 127.398 121.223 0.031 0.000 2.319 26 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 26 L C -1.176 175.692 176.870 -0.004 0.000 1.005 26 L CA -0.065 54.781 54.840 0.010 0.000 0.828 26 L CB 1.271 43.328 42.059 -0.003 0.000 1.227 26 L HN 0.586 nan 8.230 nan 0.000 0.415 27 I N 4.448 124.989 120.570 -0.049 0.000 2.359 27 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 27 I C -0.687 175.175 176.117 -0.425 0.000 0.987 27 I CA -0.435 60.779 61.300 -0.143 0.000 1.225 27 I CB 1.346 39.324 38.000 -0.037 0.000 1.366 27 I HN 0.538 nan 8.210 nan 0.000 0.466 28 C N 3.994 123.117 119.300 -0.296 0.000 2.455 28 C HA 0.344 4.804 4.460 -0.000 0.000 0.320 28 C C 0.169 175.042 174.990 -0.195 0.000 1.226 28 C CA -0.654 58.179 59.018 -0.309 0.000 1.569 28 C CB 1.274 29.003 27.740 -0.019 0.000 2.200 28 C HN 0.719 nan 8.230 nan 0.000 0.491 29 D N 0.948 121.218 120.400 -0.217 0.000 2.361 29 D HA 0.263 4.902 4.640 -0.000 0.000 0.239 29 D C 0.719 177.126 176.300 0.179 0.000 1.200 29 D CA -0.046 53.983 54.000 0.049 0.000 0.915 29 D CB 0.962 41.834 40.800 0.119 0.000 1.170 29 D HN 0.221 nan 8.370 nan 0.000 0.444 30 V N 0.722 120.767 119.914 0.218 0.000 2.543 30 V HA 0.043 4.162 4.120 -0.000 0.000 0.232 30 V C 0.317 176.525 176.094 0.191 0.000 1.087 30 V CA 0.626 63.107 62.300 0.301 0.000 1.113 30 V CB -0.368 31.599 31.823 0.240 0.000 0.779 30 V HN 0.594 nan 8.190 nan 0.000 0.495 31 D N 0.834 121.302 120.400 0.114 0.000 2.371 31 D HA 0.369 5.009 4.640 -0.000 0.000 0.256 31 D C 1.083 177.416 176.300 0.054 0.000 1.193 31 D CA 1.375 55.410 54.000 0.057 0.000 0.881 31 D CB 1.062 41.888 40.800 0.042 0.000 1.143 31 D HN 0.582 nan 8.370 nan 0.000 0.473 32 G N 1.237 110.057 108.800 0.033 0.000 2.195 32 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 32 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 32 G C 0.833 175.747 174.900 0.023 0.000 0.984 32 G CA 0.284 45.403 45.100 0.031 0.000 0.633 32 G HN 0.472 nan 8.290 nan 0.000 0.525 33 V N -0.766 119.163 119.914 0.025 0.000 3.097 33 V HA 0.394 4.514 4.120 -0.000 0.000 0.223 33 V C 1.921 177.961 176.094 -0.091 0.000 1.199 33 V CA 1.450 63.721 62.300 -0.049 0.000 1.260 33 V CB -0.573 31.205 31.823 -0.075 0.000 1.155 33 V HN 0.132 nan 8.190 nan 0.000 0.509 34 F N 1.820 121.794 119.950 0.039 0.000 2.407 34 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 34 F C 1.515 177.277 175.800 -0.064 0.000 1.097 34 F CA 0.893 58.942 58.000 0.082 0.000 1.422 34 F CB -0.067 39.087 39.000 0.257 0.000 1.067 34 F HN 0.277 nan 8.300 nan 0.000 0.539 35 S N -0.973 114.743 115.700 0.027 0.000 2.715 35 S HA 0.282 4.752 4.470 -0.000 0.000 0.307 35 S C 0.212 174.782 174.600 -0.050 0.000 1.119 35 S CA -0.397 57.734 58.200 -0.114 0.000 0.937 35 S CB 1.518 64.601 63.200 -0.195 0.000 1.150 35 S HN 0.157 nan 8.310 nan 0.000 0.521 36 D N -1.078 119.294 120.400 -0.046 0.000 2.324 36 D HA 0.252 4.891 4.640 -0.000 0.000 0.235 36 D C 1.353 177.663 176.300 0.017 0.000 1.095 36 D CA 0.536 54.549 54.000 0.021 0.000 0.871 36 D CB -0.611 40.248 40.800 0.099 0.000 0.906 36 D HN 1.270 nan 8.370 nan 0.000 0.522 37 G N -0.154 108.643 108.800 -0.005 0.000 2.195 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 37 G C 0.078 174.953 174.900 -0.041 0.000 0.984 37 G CA 0.143 45.238 45.100 -0.008 0.000 0.633 37 G HN 0.404 nan 8.290 nan 0.000 0.525 38 L N 1.532 122.713 121.223 -0.069 0.000 2.350 38 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 38 L C 0.316 177.094 176.870 -0.155 0.000 1.099 38 L CA -0.914 53.817 54.840 -0.182 0.000 0.808 38 L CB 0.999 42.840 42.059 -0.363 0.000 1.149 38 L HN -0.033 nan 8.230 nan 0.000 0.442 39 I N 2.699 123.158 120.570 -0.185 0.000 2.389 39 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 39 I C -0.121 175.908 176.117 -0.146 0.000 0.999 39 I CA -0.562 60.697 61.300 -0.069 0.000 1.129 39 I CB 1.058 39.040 38.000 -0.030 0.000 1.288 39 I HN 0.389 nan 8.210 nan 0.000 0.444 43 N N -0.989 117.728 118.700 0.027 0.000 2.512 43 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 43 N C 1.139 176.660 175.510 0.017 0.000 1.073 43 N CA 0.914 53.977 53.050 0.021 0.000 0.911 43 N CB 0.196 38.694 38.487 0.018 0.000 0.964 43 N HN 0.612 nan 8.380 nan 0.000 0.447 44 Q N -0.742 119.069 119.800 0.018 0.000 2.175 44 Q HA 0.330 4.670 4.340 -0.000 0.000 0.225 44 Q C 0.166 176.176 176.000 0.017 0.000 0.837 44 Q CA 0.040 55.852 55.803 0.016 0.000 1.032 44 Q CB 0.483 29.229 28.738 0.013 0.000 1.137 44 Q HN 0.489 nan 8.270 nan 0.000 0.483 45 G N 1.075 109.888 108.800 0.021 0.000 2.159 45 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 45 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 45 G C -0.148 174.769 174.900 0.027 0.000 0.977 45 G CA -0.026 45.087 45.100 0.022 0.000 0.652 45 G HN 0.373 nan 8.290 nan 0.000 0.531 46 E N 0.487 120.705 120.200 0.029 0.000 2.436 46 E HA 0.444 4.794 4.350 -0.000 0.000 0.262 46 E C 0.420 177.048 176.600 0.047 0.000 1.063 46 E CA 0.674 57.093 56.400 0.033 0.000 0.944 46 E CB 0.631 30.349 29.700 0.029 0.000 0.950 46 E HN 0.527 nan 8.360 nan 0.000 0.444 47 E N 2.256 122.486 120.200 0.050 0.000 2.275 47 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 47 E C -1.364 175.280 176.600 0.074 0.000 0.882 47 E CA -0.496 55.947 56.400 0.072 0.000 0.758 47 E CB 0.796 30.534 29.700 0.063 0.000 1.195 47 E HN 0.361 nan 8.360 nan 0.000 0.419 48 L N 2.993 124.283 121.223 0.111 0.000 2.319 48 L HA 0.674 5.014 4.340 -0.000 0.000 0.267 48 L C -0.250 176.706 176.870 0.144 0.000 1.011 48 L CA -0.979 53.897 54.840 0.059 0.000 0.818 48 L CB 1.928 43.918 42.059 -0.114 0.000 1.316 48 L HN 0.431 nan 8.230 nan 0.000 0.432 49 K N 0.187 120.618 120.400 0.053 0.000 2.527 49 K HA 0.525 4.845 4.320 -0.000 0.000 0.260 49 K C -1.181 175.338 176.600 -0.134 0.000 0.937 49 K CA -0.517 55.772 56.287 0.003 0.000 0.826 49 K CB 2.432 34.873 32.500 -0.099 0.000 1.359 49 K HN 0.765 nan 8.250 nan 0.000 0.434 50 T N -0.563 113.873 114.554 -0.196 0.000 2.902 50 T HA 0.652 5.001 4.350 -0.000 0.000 0.283 50 T C -0.416 173.999 174.700 -0.475 0.000 1.009 50 T CA -0.542 61.436 62.100 -0.204 0.000 1.051 50 T CB 0.501 69.325 68.868 -0.074 0.000 0.999 50 T HN 0.269 nan 8.240 nan 0.000 0.474 51 F N 0.025 119.995 119.950 0.033 0.000 2.593 51 F HA 0.458 4.985 4.527 -0.000 0.000 0.320 51 F C 0.371 176.218 175.800 0.078 0.000 1.060 51 F CA -1.140 56.909 58.000 0.081 0.000 0.940 51 F CB 1.910 40.936 39.000 0.044 0.000 1.268 51 F HN 0.665 nan 8.300 nan 0.000 0.475 52 H N 0.470 119.693 119.070 0.255 0.000 2.466 52 H HA 0.189 4.745 4.556 -0.000 0.000 0.338 52 H C 0.790 176.224 175.328 0.177 0.000 1.091 52 H CA 0.183 56.324 56.048 0.155 0.000 1.207 52 H CB 2.268 32.090 29.762 0.099 0.000 1.466 52 H HN 0.820 nan 8.280 nan 0.000 0.493 53 T N 1.859 116.399 114.554 -0.024 0.000 2.759 53 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 53 T C 1.749 176.614 174.700 0.275 0.000 1.042 53 T CA 1.006 63.167 62.100 0.101 0.000 1.140 53 T CB 0.085 68.951 68.868 -0.004 0.000 0.864 53 T HN 0.567 nan 8.240 nan 0.000 0.455 54 R N 0.990 121.797 120.500 0.511 0.000 2.148 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 54 R C 2.114 178.611 176.300 0.328 0.000 1.088 54 R CA 1.263 57.587 56.100 0.373 0.000 0.985 54 R CB -0.234 30.247 30.300 0.302 0.000 0.880 54 R HN 0.459 nan 8.270 nan 0.000 0.451 55 D N -0.099 120.509 120.400 0.347 0.000 2.144 55 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 55 D C 1.890 178.371 176.300 0.302 0.000 0.978 55 D CA 1.384 55.560 54.000 0.293 0.000 0.833 55 D CB -0.355 40.654 40.800 0.348 0.000 0.961 55 D HN 0.337 nan 8.370 nan 0.000 0.470 56 G N -0.109 108.861 108.800 0.284 0.000 2.421 56 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 56 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 56 G C 1.614 176.622 174.900 0.179 0.000 1.171 56 G CA 0.583 45.799 45.100 0.193 0.000 0.775 56 G HN 0.280 nan 8.290 nan 0.000 0.543 57 Y N 1.890 122.253 120.300 0.105 0.000 2.181 57 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 57 Y C 2.797 178.745 175.900 0.081 0.000 1.146 57 Y CA 1.700 59.849 58.100 0.082 0.000 1.164 57 Y CB -0.430 38.081 38.460 0.085 0.000 0.982 57 Y HN 0.138 nan 8.280 nan 0.000 0.515 58 G N -0.893 108.038 108.800 0.218 0.000 2.418 58 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 58 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 58 G C 1.723 176.648 174.900 0.042 0.000 1.158 58 G CA 1.237 46.411 45.100 0.123 0.000 0.771 58 G HN 0.349 nan 8.290 nan 0.000 0.545 59 V N 0.835 120.799 119.914 0.083 0.000 2.343 59 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 59 V C 2.882 178.976 176.094 0.001 0.000 1.051 59 V CA 1.846 64.191 62.300 0.075 0.000 1.036 59 V CB -0.266 31.657 31.823 0.165 0.000 0.654 59 V HN 0.192 nan 8.190 nan 0.000 0.451 60 K N 0.437 120.809 120.400 -0.047 0.000 2.057 60 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 60 K C 2.275 178.792 176.600 -0.138 0.000 1.049 60 K CA 1.598 57.824 56.287 -0.100 0.000 0.931 60 K CB -0.886 31.533 32.500 -0.136 0.000 0.714 60 K HN 0.481 nan 8.250 nan 0.000 0.440 61 A N 1.686 124.385 122.820 -0.201 0.000 1.902 61 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 61 A C 1.578 179.116 177.584 -0.076 0.000 1.181 61 A CA 0.741 52.674 52.037 -0.173 0.000 0.623 61 A CB -0.480 18.406 19.000 -0.191 0.000 0.818 61 A HN 0.144 nan 8.150 nan 0.000 0.443 65 A N 0.639 123.446 122.820 -0.022 0.000 2.238 65 A HA 0.567 4.887 4.320 -0.000 0.000 0.208 65 A C 1.514 179.093 177.584 -0.007 0.000 1.177 65 A CA 1.367 53.397 52.037 -0.013 0.000 0.804 65 A CB -0.423 18.570 19.000 -0.011 0.000 0.823 65 A HN 0.614 nan 8.150 nan 0.000 0.482 66 G N -1.110 107.685 108.800 -0.008 0.000 2.157 66 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 66 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 66 G C 0.065 174.966 174.900 0.001 0.000 0.982 66 G CA 0.117 45.215 45.100 -0.003 0.000 0.650 66 G HN 0.426 nan 8.290 nan 0.000 0.527 67 I N 1.815 122.386 120.570 0.002 0.000 2.395 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 67 I C 0.502 176.626 176.117 0.012 0.000 1.023 67 I CA -0.676 60.629 61.300 0.007 0.000 1.350 67 I CB 0.898 38.902 38.000 0.006 0.000 1.409 67 I HN 0.009 nan 8.210 nan 0.000 0.507 68 E N 6.284 126.495 120.200 0.019 0.000 2.354 68 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 68 E C -0.531 176.090 176.600 0.035 0.000 1.036 68 E CA -0.262 56.153 56.400 0.026 0.000 0.876 68 E CB 1.693 31.412 29.700 0.031 0.000 1.009 68 E HN 0.291 nan 8.360 nan 0.000 0.416 69 I N 1.190 121.785 120.570 0.041 0.000 2.465 69 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 69 I C -0.078 176.081 176.117 0.071 0.000 1.014 69 I CA -0.762 60.572 61.300 0.057 0.000 1.093 69 I CB 1.290 39.331 38.000 0.067 0.000 1.267 69 I HN 0.408 nan 8.210 nan 0.000 0.431 70 A N 6.957 129.826 122.820 0.080 0.000 2.469 70 A HA 0.897 5.217 4.320 -0.000 0.000 0.299 70 A C -1.111 176.539 177.584 0.110 0.000 1.098 70 A CA -0.511 51.594 52.037 0.113 0.000 0.737 70 A CB 2.030 21.101 19.000 0.119 0.000 1.312 70 A HN 0.472 nan 8.150 nan 0.000 0.414 71 I N 1.375 122.040 120.570 0.158 0.000 2.465 71 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 71 I C -0.755 175.478 176.117 0.194 0.000 1.014 71 I CA -0.430 60.960 61.300 0.151 0.000 1.093 71 I CB 1.332 39.408 38.000 0.127 0.000 1.267 71 I HN 0.509 nan 8.210 nan 0.000 0.431 72 I N 4.295 124.952 120.570 0.146 0.000 2.468 72 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 72 I C -0.194 176.023 176.117 0.166 0.000 1.039 72 I CA -0.247 61.159 61.300 0.178 0.000 1.074 72 I CB 2.284 40.382 38.000 0.163 0.000 1.228 72 I HN 0.493 nan 8.210 nan 0.000 0.436 73 T N 2.766 117.416 114.554 0.160 0.000 2.909 73 T HA 0.501 4.851 4.350 -0.000 0.000 0.299 73 T C 0.823 175.589 174.700 0.111 0.000 1.073 73 T CA -0.211 61.969 62.100 0.133 0.000 0.999 73 T CB 1.822 70.767 68.868 0.128 0.000 1.098 73 T HN 0.724 nan 8.240 nan 0.000 0.477 74 G N 2.530 111.385 108.800 0.092 0.000 2.603 74 G HA2 0.139 4.098 3.960 -0.000 0.000 0.214 74 G HA3 0.139 4.098 3.960 -0.000 0.000 0.214 74 G C 0.720 175.657 174.900 0.062 0.000 1.140 74 G CA 0.064 45.207 45.100 0.072 0.000 0.800 74 G HN 0.615 nan 8.290 nan 0.000 0.533 75 R N -0.491 120.047 120.500 0.064 0.000 2.546 75 R HA 0.616 4.956 4.340 -0.000 0.000 0.266 75 R C -0.342 175.992 176.300 0.057 0.000 1.086 75 R CA -0.610 55.523 56.100 0.054 0.000 1.160 75 R CB 0.844 31.176 30.300 0.053 0.000 1.138 75 R HN 0.051 nan 8.270 nan 0.000 0.567 76 R N 0.605 121.133 120.500 0.048 0.000 2.514 76 R HA 0.268 4.608 4.340 -0.000 0.000 0.296 76 R C -1.662 174.663 176.300 0.040 0.000 1.012 76 R CA -0.268 55.858 56.100 0.043 0.000 0.897 76 R CB 1.410 31.730 30.300 0.033 0.000 1.184 76 R HN 0.858 nan 8.270 nan 0.000 0.440 77 S N 2.201 117.927 115.700 0.044 0.000 2.564 77 S HA 0.100 4.570 4.470 -0.000 0.000 0.274 77 S C 0.340 174.960 174.600 0.034 0.000 1.124 77 S CA -0.891 57.335 58.200 0.044 0.000 0.869 77 S CB 1.985 65.223 63.200 0.063 0.000 1.105 77 S HN 0.640 nan 8.310 nan 0.000 0.472 78 Q N 1.260 121.075 119.800 0.026 0.000 2.181 78 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 78 Q C 1.488 177.500 176.000 0.020 0.000 0.980 78 Q CA 2.020 57.831 55.803 0.014 0.000 0.862 78 Q CB -0.804 27.939 28.738 0.009 0.000 0.905 78 Q HN 0.858 nan 8.270 nan 0.000 0.429 79 I N -1.052 119.549 120.570 0.050 0.000 2.151 79 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 79 I C 2.032 178.194 176.117 0.075 0.000 1.080 79 I CA 1.225 62.578 61.300 0.089 0.000 1.339 79 I CB -0.408 37.685 38.000 0.155 0.000 1.039 79 I HN 0.067 nan 8.210 nan 0.000 0.409 80 V N 0.331 120.298 119.914 0.089 0.000 2.358 80 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 80 V C 2.493 178.555 176.094 -0.054 0.000 1.047 80 V CA 1.628 63.959 62.300 0.052 0.000 1.035 80 V CB -0.618 31.259 31.823 0.091 0.000 0.658 80 V HN 0.389 nan 8.190 nan 0.000 0.452 81 E N 0.515 120.693 120.200 -0.036 0.000 2.058 81 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 81 E C 2.082 178.628 176.600 -0.090 0.000 0.997 81 E CA 1.420 57.783 56.400 -0.060 0.000 0.801 81 E CB -0.523 29.152 29.700 -0.041 0.000 0.746 81 E HN 0.579 nan 8.360 nan 0.000 0.450 82 N N 0.820 119.469 118.700 -0.084 0.000 2.106 82 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 82 N C 1.345 176.751 175.510 -0.173 0.000 1.029 82 N CA 0.607 53.596 53.050 -0.101 0.000 0.848 82 N CB -0.322 38.124 38.487 -0.069 0.000 1.007 82 N HN 0.018 nan 8.380 nan 0.000 0.423 86 A N 1.717 124.460 122.820 -0.128 0.000 1.940 86 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 86 A C 1.803 179.323 177.584 -0.106 0.000 1.176 86 A CA 1.474 53.442 52.037 -0.114 0.000 0.631 86 A CB -0.558 18.360 19.000 -0.137 0.000 0.814 86 A HN 0.302 nan 8.150 nan 0.000 0.446 87 L N -1.445 119.697 121.223 -0.135 0.000 2.478 87 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 87 L C 1.714 178.538 176.870 -0.076 0.000 1.140 87 L CA 0.545 55.321 54.840 -0.107 0.000 0.842 87 L CB -0.292 41.683 42.059 -0.140 0.000 0.953 87 L HN 0.602 nan 8.230 nan 0.000 0.452 88 G N 0.811 109.566 108.800 -0.075 0.000 2.136 88 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 88 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 88 G C 0.173 175.045 174.900 -0.047 0.000 0.989 88 G CA -0.251 44.817 45.100 -0.055 0.000 0.682 88 G HN 0.283 nan 8.290 nan 0.000 0.522 89 I N 1.869 122.403 120.570 -0.061 0.000 2.396 89 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 89 I C 1.580 177.671 176.117 -0.043 0.000 1.056 89 I CA 0.436 61.709 61.300 -0.043 0.000 1.365 89 I CB 1.505 39.472 38.000 -0.054 0.000 1.407 89 I HN 0.247 nan 8.210 nan 0.000 0.509 90 S N 6.143 121.830 115.700 -0.022 0.000 2.524 90 S HA 0.252 4.722 4.470 -0.000 0.000 0.222 90 S C 0.581 175.166 174.600 -0.025 0.000 1.040 90 S CA -0.311 57.870 58.200 -0.031 0.000 0.915 90 S CB 0.001 63.185 63.200 -0.027 0.000 0.831 90 S HN 0.499 nan 8.310 nan 0.000 0.492 91 L N 2.920 124.160 121.223 0.029 0.000 2.395 91 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 91 L C -0.989 175.962 176.870 0.135 0.000 1.223 91 L CA -0.039 54.867 54.840 0.109 0.000 1.093 91 L CB -0.160 42.019 42.059 0.200 0.000 1.349 91 L HN 0.287 nan 8.230 nan 0.000 0.427 92 I N 2.123 122.657 120.570 -0.060 0.000 2.411 92 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 92 I C -0.820 175.185 176.117 -0.187 0.000 1.012 92 I CA -0.434 60.850 61.300 -0.027 0.000 1.119 92 I CB 1.029 38.989 38.000 -0.067 0.000 1.261 92 I HN 0.265 nan 8.210 nan 0.000 0.448 93 Y N 5.488 125.805 120.300 0.029 0.000 2.417 93 Y HA 0.441 4.991 4.550 -0.000 0.000 0.336 93 Y C 0.285 176.210 175.900 0.041 0.000 0.961 93 Y CA -0.584 57.538 58.100 0.035 0.000 1.215 93 Y CB 1.006 39.494 38.460 0.047 0.000 1.120 93 Y HN 0.485 nan 8.280 nan 0.000 0.499 94 Q N 0.775 120.638 119.800 0.106 0.000 2.306 94 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 94 Q C 0.640 176.690 176.000 0.083 0.000 1.053 94 Q CA -0.521 55.335 55.803 0.089 0.000 0.879 94 Q CB 2.088 30.855 28.738 0.049 0.000 1.344 94 Q HN 0.953 nan 8.270 nan 0.000 0.464 95 G N 1.297 110.141 108.800 0.072 0.000 2.179 95 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 95 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 95 G C -0.233 174.708 174.900 0.068 0.000 1.010 95 G CA 0.038 45.174 45.100 0.060 0.000 0.736 95 G HN 0.366 nan 8.290 nan 0.000 0.513 96 Q N 0.457 120.309 119.800 0.086 0.000 2.377 96 Q HA 0.276 4.616 4.340 -0.000 0.000 0.249 96 Q C 0.668 176.705 176.000 0.062 0.000 1.005 96 Q CA -0.397 55.456 55.803 0.084 0.000 0.912 96 Q CB 1.234 30.038 28.738 0.110 0.000 1.223 96 Q HN 0.366 nan 8.270 nan 0.000 0.459 97 D N 1.474 121.902 120.400 0.046 0.000 2.103 97 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 97 D C 0.215 176.528 176.300 0.022 0.000 0.978 97 D CA 1.190 55.210 54.000 0.033 0.000 0.829 97 D CB 0.267 41.083 40.800 0.026 0.000 0.981 97 D HN 0.610 nan 8.370 nan 0.000 0.464 98 D N 0.444 120.855 120.400 0.019 0.000 2.411 98 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 98 D C 0.661 176.954 176.300 -0.012 0.000 1.156 98 D CA -0.412 53.587 54.000 -0.001 0.000 0.874 98 D CB 0.964 41.763 40.800 -0.003 0.000 1.034 98 D HN -0.194 nan 8.370 nan 0.000 0.502 99 K N 2.105 122.490 120.400 -0.026 0.000 2.283 99 K HA -0.066 4.253 4.320 -0.000 0.000 0.202 99 K C 1.585 178.128 176.600 -0.095 0.000 1.048 99 K CA 0.455 56.724 56.287 -0.029 0.000 0.948 99 K CB 0.116 32.613 32.500 -0.006 0.000 0.742 99 K HN 0.369 nan 8.250 nan 0.000 0.458 100 V N 1.263 121.079 119.914 -0.164 0.000 2.427 100 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 100 V C 2.383 178.247 176.094 -0.383 0.000 1.051 100 V CA 1.685 63.792 62.300 -0.321 0.000 1.048 100 V CB -0.375 31.244 31.823 -0.340 0.000 0.666 100 V HN 0.272 nan 8.190 nan 0.000 0.456 101 Q N 0.413 120.117 119.800 -0.160 0.000 2.084 101 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 101 Q C 2.205 178.173 176.000 -0.053 0.000 0.978 101 Q CA 2.085 57.869 55.803 -0.032 0.000 0.844 101 Q CB -0.667 28.097 28.738 0.043 0.000 0.898 101 Q HN 0.599 nan 8.270 nan 0.000 0.426 102 A N -0.581 122.181 122.820 -0.096 0.000 1.902 102 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 102 A C 2.021 179.381 177.584 -0.373 0.000 1.181 102 A CA 1.641 53.516 52.037 -0.271 0.000 0.623 102 A CB -1.171 17.681 19.000 -0.246 0.000 0.818 102 A HN 0.614 nan 8.150 nan 0.000 0.443 103 Y N -0.537 119.580 120.300 -0.304 0.000 2.128 103 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 103 Y C 2.149 177.981 175.900 -0.113 0.000 1.154 103 Y CA 1.943 59.897 58.100 -0.243 0.000 1.149 103 Y CB -0.691 37.599 38.460 -0.283 0.000 0.976 103 Y HN 0.373 nan 8.280 nan 0.000 0.505 104 Y N 0.417 120.478 120.300 -0.399 0.000 2.224 104 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 104 Y C 2.457 178.165 175.900 -0.320 0.000 1.146 104 Y CA 1.437 59.295 58.100 -0.402 0.000 1.182 104 Y CB -1.259 37.114 38.460 -0.146 0.000 0.983 104 Y HN 0.298 nan 8.280 nan 0.000 0.524 105 D N -0.153 120.201 120.400 -0.077 0.000 2.117 105 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 105 D C 2.074 178.324 176.300 -0.084 0.000 0.987 105 D CA 1.172 55.150 54.000 -0.037 0.000 0.829 105 D CB -0.265 40.572 40.800 0.062 0.000 0.961 105 D HN 0.282 nan 8.370 nan 0.000 0.460 106 I N -0.120 120.311 120.570 -0.232 0.000 2.179 106 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 106 I C 2.684 178.705 176.117 -0.159 0.000 1.088 106 I CA 0.682 61.883 61.300 -0.166 0.000 1.357 106 I CB -0.377 37.496 38.000 -0.212 0.000 1.051 106 I HN 0.281 nan 8.210 nan 0.000 0.409 107 C N 0.995 120.099 119.300 -0.326 0.000 2.398 107 C HA -0.226 4.234 4.460 -0.000 0.000 0.276 107 C C 2.908 177.824 174.990 -0.123 0.000 1.222 107 C CA 1.480 60.341 59.018 -0.260 0.000 1.746 107 C CB -1.046 26.428 27.740 -0.443 0.000 2.039 107 C HN 0.493 nan 8.230 nan 0.000 0.470 108 Q N -0.035 119.700 119.800 -0.110 0.000 2.096 108 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 108 Q C 2.351 178.334 176.000 -0.028 0.000 0.982 108 Q CA 1.795 57.563 55.803 -0.058 0.000 0.850 108 Q CB -0.228 28.484 28.738 -0.044 0.000 0.901 108 Q HN 0.688 nan 8.270 nan 0.000 0.422 109 K N 0.182 120.574 120.400 -0.013 0.000 2.148 109 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 109 K C 1.789 178.393 176.600 0.007 0.000 1.050 109 K CA 0.882 57.177 56.287 0.013 0.000 0.942 109 K CB 0.153 32.683 32.500 0.049 0.000 0.724 109 K HN 0.182 nan 8.250 nan 0.000 0.446 110 L N -0.881 120.341 121.223 -0.003 0.000 2.609 110 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 110 L C 0.597 177.466 176.870 -0.002 0.000 1.087 110 L CA -0.011 54.831 54.840 0.003 0.000 0.874 110 L CB 0.267 42.333 42.059 0.010 0.000 1.114 110 L HN 0.047 nan 8.230 nan 0.000 0.488 111 A N 1.339 124.152 122.820 -0.012 0.000 2.745 111 A HA -0.219 4.101 4.320 -0.000 0.000 0.296 111 A C 0.085 177.670 177.584 0.001 0.000 1.500 111 A CA 0.732 52.763 52.037 -0.010 0.000 0.766 111 A CB -2.461 16.535 19.000 -0.007 0.000 1.030 111 A HN 0.380 nan 8.150 nan 0.000 0.489 112 I N -0.042 120.531 120.570 0.005 0.000 2.378 112 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 112 I C 0.847 176.991 176.117 0.044 0.000 0.992 112 I CA -0.102 61.213 61.300 0.025 0.000 1.154 112 I CB 1.834 39.855 38.000 0.034 0.000 1.315 112 I HN 0.550 nan 8.210 nan 0.000 0.448 113 A N 8.687 131.537 122.820 0.050 0.000 2.386 113 A HA 0.414 4.734 4.320 -0.000 0.000 0.248 113 A C -1.549 176.099 177.584 0.106 0.000 1.082 113 A CA -1.124 50.955 52.037 0.069 0.000 0.789 113 A CB -0.176 18.851 19.000 0.045 0.000 1.025 113 A HN 0.585 nan 8.150 nan 0.000 0.490 114 P HA -0.182 nan 4.420 nan 0.000 0.218 114 P C 0.845 178.175 177.300 0.051 0.000 1.149 114 P CA 1.404 64.578 63.100 0.123 0.000 0.817 114 P CB 0.025 31.787 31.700 0.103 0.000 0.785 115 E N 0.385 120.609 120.200 0.040 0.000 2.338 115 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 115 E C 1.021 177.636 176.600 0.025 0.000 1.007 115 E CA 0.929 57.343 56.400 0.024 0.000 0.849 115 E CB -0.700 29.012 29.700 0.020 0.000 0.774 115 E HN 0.404 nan 8.360 nan 0.000 0.506 116 Q N 0.398 120.219 119.800 0.036 0.000 2.175 116 Q HA 0.190 4.530 4.340 -0.000 0.000 0.225 116 Q C -0.662 175.364 176.000 0.042 0.000 0.837 116 Q CA 0.028 55.851 55.803 0.032 0.000 1.032 116 Q CB 1.430 30.187 28.738 0.031 0.000 1.137 116 Q HN -0.000 nan 8.270 nan 0.000 0.483 117 T N -0.385 114.200 114.554 0.051 0.000 2.856 117 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 117 T C -0.062 174.664 174.700 0.044 0.000 1.008 117 T CA -0.678 61.462 62.100 0.068 0.000 0.997 117 T CB 1.722 70.666 68.868 0.127 0.000 0.992 117 T HN 0.249 nan 8.240 nan 0.000 0.454 118 G N 0.595 109.424 108.800 0.049 0.000 2.473 118 G HA2 0.653 4.613 3.960 -0.000 0.000 0.321 118 G HA3 0.653 4.613 3.960 -0.000 0.000 0.321 118 G C -2.164 172.793 174.900 0.095 0.000 1.200 118 G CA -0.556 44.574 45.100 0.050 0.000 0.963 118 G HN 0.595 nan 8.290 nan 0.000 0.483 119 Y N 0.473 120.750 120.300 -0.037 0.000 2.433 119 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 119 Y C -0.828 175.064 175.900 -0.013 0.000 1.026 119 Y CA -1.208 56.871 58.100 -0.035 0.000 1.037 119 Y CB 1.752 40.158 38.460 -0.090 0.000 1.245 119 Y HN 0.442 nan 8.280 nan 0.000 0.443 120 I N 6.034 126.519 120.570 -0.143 0.000 2.355 120 I HA 0.652 4.822 4.170 -0.000 0.000 0.288 120 I C 0.346 176.486 176.117 0.040 0.000 0.999 120 I CA -0.521 60.770 61.300 -0.014 0.000 1.163 120 I CB 1.340 39.261 38.000 -0.132 0.000 1.316 120 I HN 0.785 nan 8.210 nan 0.000 0.454 121 G N 3.584 112.535 108.800 0.251 0.000 2.714 121 G HA2 0.471 4.431 3.960 -0.000 0.000 0.292 121 G HA3 0.471 4.431 3.960 -0.000 0.000 0.292 121 G C -0.311 174.683 174.900 0.156 0.000 1.308 121 G CA -0.338 44.939 45.100 0.295 0.000 0.964 121 G HN 0.668 nan 8.290 nan 0.000 0.484 122 D N -1.635 118.849 120.400 0.139 0.000 2.510 122 D HA 0.138 4.778 4.640 -0.000 0.000 0.234 122 D C -0.566 175.802 176.300 0.113 0.000 1.178 122 D CA 0.084 54.144 54.000 0.100 0.000 0.816 122 D CB 1.110 41.953 40.800 0.071 0.000 1.143 122 D HN 0.246 nan 8.370 nan 0.000 0.526 123 D N -0.292 120.173 120.400 0.109 0.000 2.652 123 D HA 0.326 4.966 4.640 -0.000 0.000 0.285 123 D C 1.291 177.612 176.300 0.036 0.000 1.173 123 D CA -0.664 53.373 54.000 0.062 0.000 0.981 123 D CB 1.729 42.546 40.800 0.029 0.000 1.440 123 D HN -0.168 nan 8.370 nan 0.000 0.485 124 L N 0.850 122.038 121.223 -0.058 0.000 2.191 124 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 124 L C 2.228 179.119 176.870 0.034 0.000 1.103 124 L CA 0.552 55.374 54.840 -0.030 0.000 0.769 124 L CB -0.268 41.711 42.059 -0.133 0.000 0.908 124 L HN 0.439 nan 8.230 nan 0.000 0.438 125 I N 0.294 120.870 120.570 0.009 0.000 2.567 125 I HA -0.271 3.899 4.170 -0.000 0.000 0.257 125 I C 1.848 177.959 176.117 -0.010 0.000 1.184 125 I CA 1.506 62.810 61.300 0.008 0.000 1.451 125 I CB -0.414 37.595 38.000 0.014 0.000 1.089 125 I HN 0.227 nan 8.210 nan 0.000 0.441 126 D N -0.814 119.595 120.400 0.014 0.000 2.317 126 D HA -0.204 4.436 4.640 -0.000 0.000 0.211 126 D C 1.824 177.980 176.300 -0.241 0.000 0.966 126 D CA 0.543 54.482 54.000 -0.102 0.000 0.876 126 D CB -0.366 40.493 40.800 0.100 0.000 0.927 126 D HN 0.584 nan 8.370 nan 0.000 0.519 127 W N 2.043 123.213 121.300 -0.217 0.000 2.381 127 W HA -0.086 4.574 4.660 -0.000 0.000 0.301 127 W C -1.241 175.132 176.519 -0.243 0.000 1.205 127 W CA 0.713 57.934 57.345 -0.207 0.000 1.285 127 W CB -0.860 28.526 29.460 -0.123 0.000 1.133 127 W HN 0.009 nan 8.180 nan 0.000 0.521 128 P HA -0.155 nan 4.420 nan 0.000 0.218 128 P C 0.890 177.844 177.300 -0.577 0.000 1.148 128 P CA 1.370 64.212 63.100 -0.429 0.000 0.822 128 P CB -0.102 31.462 31.700 -0.226 0.000 0.784 132 K N 0.986 121.058 120.400 -0.547 0.000 2.365 132 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 132 K C 1.217 177.650 176.600 -0.279 0.000 1.042 132 K CA 0.959 57.028 56.287 -0.363 0.000 0.987 132 K CB 0.834 33.082 32.500 -0.420 0.000 0.779 132 K HN 0.089 nan 8.250 nan 0.000 0.484 133 V N -3.802 115.928 119.914 -0.308 0.000 3.177 133 V HA 0.585 4.705 4.120 -0.000 0.000 0.319 133 V C 0.897 176.932 176.094 -0.098 0.000 1.125 133 V CA -0.547 61.647 62.300 -0.176 0.000 1.029 133 V CB 1.568 33.286 31.823 -0.174 0.000 1.119 133 V HN -0.057 nan 8.190 nan 0.000 0.452 134 A N 1.262 124.059 122.820 -0.038 0.000 1.898 134 A HA 0.281 4.601 4.320 -0.000 0.000 0.214 134 A C 1.012 178.600 177.584 0.007 0.000 1.183 134 A CA 1.411 53.441 52.037 -0.010 0.000 0.622 134 A CB -0.420 18.582 19.000 0.003 0.000 0.824 134 A HN 1.088 nan 8.150 nan 0.000 0.444 135 L N 0.804 122.035 121.223 0.013 0.000 2.294 135 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 135 L C -0.602 176.305 176.870 0.063 0.000 1.015 135 L CA -0.391 54.469 54.840 0.034 0.000 0.831 135 L CB 1.069 43.134 42.059 0.011 0.000 1.217 135 L HN 0.208 nan 8.230 nan 0.000 0.420 136 R N 5.135 125.696 120.500 0.100 0.000 2.312 136 R HA 0.532 4.872 4.340 -0.000 0.000 0.310 136 R C -1.224 175.190 176.300 0.190 0.000 1.064 136 R CA -0.711 55.471 56.100 0.137 0.000 0.983 136 R CB 1.379 31.779 30.300 0.168 0.000 1.139 136 R HN 0.399 nan 8.270 nan 0.000 0.536 137 V N 2.623 122.651 119.914 0.190 0.000 2.427 137 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 137 V C 0.088 176.275 176.094 0.155 0.000 1.034 137 V CA -0.815 61.596 62.300 0.185 0.000 0.893 137 V CB 1.637 33.559 31.823 0.166 0.000 0.982 137 V HN 0.796 nan 8.190 nan 0.000 0.452 138 C N 6.225 125.581 119.300 0.094 0.000 2.382 138 C HA 0.768 5.228 4.460 -0.000 0.000 0.327 138 C C 0.314 175.299 174.990 -0.009 0.000 1.250 138 C CA -0.562 58.489 59.018 0.056 0.000 1.707 138 C CB 0.722 28.480 27.740 0.030 0.000 2.272 138 C HN 0.934 nan 8.230 nan 0.000 0.506 139 V N 5.233 125.144 119.914 -0.005 0.000 3.096 139 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 139 V C 1.334 177.387 176.094 -0.068 0.000 1.088 139 V CA 0.677 62.953 62.300 -0.040 0.000 1.129 139 V CB 0.103 31.911 31.823 -0.024 0.000 1.014 139 V HN 1.269 nan 8.190 nan 0.000 0.486 140 A N 2.381 125.145 122.820 -0.092 0.000 1.917 140 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 140 A C 1.597 179.133 177.584 -0.080 0.000 1.182 140 A CA 2.074 54.042 52.037 -0.115 0.000 0.633 140 A CB -0.826 18.117 19.000 -0.096 0.000 0.819 140 A HN 1.183 nan 8.150 nan 0.000 0.448 141 D N -0.774 119.599 120.400 -0.044 0.000 2.388 141 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 141 D C 0.807 177.095 176.300 -0.020 0.000 1.133 141 D CA 0.435 54.415 54.000 -0.032 0.000 0.831 141 D CB -0.791 40.003 40.800 -0.010 0.000 0.962 141 D HN 0.298 nan 8.370 nan 0.000 0.502 142 G N -0.186 108.604 108.800 -0.017 0.000 2.683 142 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.260 142 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.260 142 G C -0.119 174.789 174.900 0.015 0.000 1.238 142 G CA -0.472 44.640 45.100 0.020 0.000 0.934 142 G HN 0.356 nan 8.290 nan 0.000 0.534 143 H N 1.004 120.063 119.070 -0.018 0.000 3.034 143 H HA 0.025 4.581 4.556 -0.000 0.000 0.324 143 H C -1.226 174.071 175.328 -0.051 0.000 1.015 143 H CA -0.928 55.103 56.048 -0.030 0.000 1.429 143 H CB 1.694 31.443 29.762 -0.023 0.000 1.429 143 H HN 0.089 nan 8.280 nan 0.000 0.585 144 P HA -0.157 nan 4.420 nan 0.000 0.221 144 P C 1.694 178.893 177.300 -0.169 0.000 1.150 144 P CA 0.421 63.346 63.100 -0.292 0.000 0.800 144 P CB 0.283 31.801 31.700 -0.304 0.000 0.787 145 L N -0.639 120.543 121.223 -0.068 0.000 2.072 145 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 145 L C 2.271 179.100 176.870 -0.068 0.000 1.079 145 L CA 1.457 56.300 54.840 0.004 0.000 0.752 145 L CB -1.632 40.496 42.059 0.115 0.000 0.906 145 L HN -0.172 nan 8.230 nan 0.000 0.436 146 L N -0.020 121.226 121.223 0.039 0.000 2.046 146 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 146 L C 2.533 179.355 176.870 -0.080 0.000 1.077 146 L CA 2.016 56.827 54.840 -0.048 0.000 0.747 146 L CB -0.935 41.168 42.059 0.073 0.000 0.896 146 L HN 0.304 nan 8.230 nan 0.000 0.432 147 A N -1.207 121.575 122.820 -0.063 0.000 1.940 147 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 147 A C 2.303 179.821 177.584 -0.110 0.000 1.176 147 A CA 1.919 53.906 52.037 -0.084 0.000 0.631 147 A CB -0.711 18.229 19.000 -0.099 0.000 0.814 147 A HN 0.648 nan 8.150 nan 0.000 0.446 148 Q N -0.548 119.171 119.800 -0.135 0.000 2.124 148 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 148 Q C 2.156 178.047 176.000 -0.182 0.000 0.977 148 Q CA 1.675 57.391 55.803 -0.145 0.000 0.850 148 Q CB -0.054 28.597 28.738 -0.145 0.000 0.901 148 Q HN 0.695 nan 8.270 nan 0.000 0.429 149 R N -0.094 120.225 120.500 -0.300 0.000 2.200 149 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 149 R C 0.657 176.866 176.300 -0.152 0.000 1.033 149 R CA 0.265 56.087 56.100 -0.463 0.000 1.000 149 R CB -0.009 29.518 30.300 -1.289 0.000 0.906 149 R HN 0.129 nan 8.270 nan 0.000 0.462 150 A N 2.484 125.287 122.820 -0.028 0.000 2.466 150 A HA -0.017 4.303 4.320 -0.000 0.000 0.238 150 A C 0.599 178.245 177.584 0.103 0.000 1.074 150 A CA -0.083 52.029 52.037 0.124 0.000 0.774 150 A CB 0.152 19.198 19.000 0.076 0.000 1.015 150 A HN 0.431 nan 8.150 nan 0.000 0.498 151 N N -0.486 118.304 118.700 0.152 0.000 2.280 151 N HA 0.060 4.800 4.740 -0.000 0.000 0.192 151 N C -0.586 175.037 175.510 0.189 0.000 1.109 151 N CA 0.330 53.461 53.050 0.135 0.000 0.855 151 N CB 0.014 38.577 38.487 0.126 0.000 0.974 151 N HN 0.613 nan 8.380 nan 0.000 0.482 152 Y N 0.008 120.324 120.300 0.027 0.000 2.401 152 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 152 Y C -1.635 174.248 175.900 -0.029 0.000 1.071 152 Y CA -1.053 57.048 58.100 0.001 0.000 1.049 152 Y CB 1.755 40.219 38.460 0.007 0.000 1.239 152 Y HN -0.208 nan 8.280 nan 0.000 0.437 153 V N 5.614 125.180 119.914 -0.580 0.000 2.384 153 V HA 0.324 4.443 4.120 -0.000 0.000 0.287 153 V C 0.194 175.815 176.094 -0.789 0.000 1.020 153 V CA -0.536 61.477 62.300 -0.479 0.000 0.850 153 V CB 1.632 33.247 31.823 -0.346 0.000 0.987 153 V HN 0.881 nan 8.190 nan 0.000 0.436 154 T N 0.902 115.184 114.554 -0.454 0.000 2.856 154 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 154 T C 0.884 175.313 174.700 -0.451 0.000 1.062 154 T CA 0.339 62.225 62.100 -0.356 0.000 1.083 154 T CB 0.615 69.418 68.868 -0.107 0.000 0.984 154 T HN 0.686 nan 8.240 nan 0.000 0.542 155 H N 0.136 119.119 119.070 -0.144 0.000 2.486 155 H HA 0.348 4.904 4.556 -0.000 0.000 0.287 155 H C 0.625 175.944 175.328 -0.014 0.000 1.010 155 H CA 0.162 56.181 56.048 -0.047 0.000 1.324 155 H CB 0.159 29.955 29.762 0.057 0.000 1.446 155 H HN 0.394 nan 8.280 nan 0.000 0.537 156 I N 2.105 122.724 120.570 0.082 0.000 2.519 156 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 156 I C 0.480 176.607 176.117 0.017 0.000 1.047 156 I CA -0.517 60.820 61.300 0.062 0.000 1.381 156 I CB 0.857 38.896 38.000 0.064 0.000 1.417 156 I HN 0.151 nan 8.210 nan 0.000 0.540 157 K N 3.101 123.525 120.400 0.040 0.000 2.258 157 K HA 0.272 4.592 4.320 -0.000 0.000 0.264 157 K C 0.601 177.251 176.600 0.084 0.000 1.007 157 K CA -0.345 55.975 56.287 0.054 0.000 0.941 157 K CB 0.479 33.019 32.500 0.067 0.000 0.966 157 K HN 0.850 nan 8.250 nan 0.000 0.480 158 G N -0.051 108.782 108.800 0.054 0.000 2.265 158 G HA2 0.245 4.204 3.960 -0.000 0.000 0.240 158 G HA3 0.245 4.204 3.960 -0.000 0.000 0.240 158 G C 0.922 175.847 174.900 0.043 0.000 1.270 158 G CA 0.329 45.446 45.100 0.028 0.000 0.901 158 G HN 0.795 nan 8.290 nan 0.000 0.507 159 G N 1.557 110.338 108.800 -0.032 0.000 2.179 159 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 159 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 159 G C 0.678 175.381 174.900 -0.329 0.000 0.977 159 G CA 0.722 45.739 45.100 -0.138 0.000 0.641 159 G HN 0.921 nan 8.290 nan 0.000 0.533 160 H N -0.732 118.323 119.070 -0.025 0.000 2.916 160 H HA 0.406 4.962 4.556 -0.000 0.000 0.262 160 H C 1.735 176.802 175.328 -0.435 0.000 1.178 160 H CA 0.588 56.516 56.048 -0.200 0.000 1.090 160 H CB 0.903 30.632 29.762 -0.056 0.000 1.657 160 H HN 1.271 nan 8.280 nan 0.000 0.601 161 G N 0.579 109.259 108.800 -0.199 0.000 2.198 161 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.156 161 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.156 161 G C 1.340 176.206 174.900 -0.058 0.000 1.012 161 G CA 0.213 45.237 45.100 -0.127 0.000 0.692 161 G HN 0.436 nan 8.290 nan 0.000 0.492 162 A N 0.154 122.935 122.820 -0.065 0.000 1.883 162 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 162 A C 2.572 180.085 177.584 -0.118 0.000 1.186 162 A CA 2.758 54.744 52.037 -0.085 0.000 0.624 162 A CB -0.579 18.376 19.000 -0.074 0.000 0.822 162 A HN 1.074 nan 8.150 nan 0.000 0.444 163 V N 0.180 119.993 119.914 -0.168 0.000 2.343 163 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 163 V C 2.672 178.713 176.094 -0.089 0.000 1.051 163 V CA 2.419 64.591 62.300 -0.214 0.000 1.036 163 V CB -0.885 30.668 31.823 -0.450 0.000 0.654 163 V HN 0.686 nan 8.190 nan 0.000 0.451 164 R N 0.926 121.415 120.500 -0.020 0.000 2.091 164 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 164 R C 2.224 178.540 176.300 0.027 0.000 1.136 164 R CA 2.251 58.386 56.100 0.058 0.000 0.959 164 R CB -0.679 29.697 30.300 0.126 0.000 0.856 164 R HN 0.674 nan 8.270 nan 0.000 0.437 165 E N -0.605 119.539 120.200 -0.095 0.000 2.085 165 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 165 E C 1.641 178.125 176.600 -0.193 0.000 0.994 165 E CA 1.664 57.848 56.400 -0.360 0.000 0.801 165 E CB 0.064 29.363 29.700 -0.668 0.000 0.743 165 E HN 0.261 nan 8.360 nan 0.000 0.453 166 V N 0.465 120.308 119.914 -0.118 0.000 2.379 166 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 166 V C 2.568 178.613 176.094 -0.082 0.000 1.044 166 V CA 1.513 63.743 62.300 -0.117 0.000 1.036 166 V CB -0.502 31.270 31.823 -0.086 0.000 0.664 166 V HN 0.540 nan 8.190 nan 0.000 0.453 167 C N 0.429 119.708 119.300 -0.036 0.000 2.398 167 C HA -0.206 4.253 4.460 -0.000 0.000 0.276 167 C C 2.534 177.539 174.990 0.025 0.000 1.222 167 C CA 1.125 60.144 59.018 0.002 0.000 1.746 167 C CB -1.117 26.645 27.740 0.036 0.000 2.039 167 C HN 0.593 nan 8.230 nan 0.000 0.470 168 D N 0.406 120.845 120.400 0.064 0.000 2.144 168 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 168 D C 1.911 178.251 176.300 0.068 0.000 0.984 168 D CA 0.822 54.892 54.000 0.117 0.000 0.834 168 D CB -0.572 40.390 40.800 0.270 0.000 0.955 168 D HN 0.379 nan 8.370 nan 0.000 0.465 169 L N 0.713 121.934 121.223 -0.004 0.000 2.017 169 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 169 L C 2.129 178.963 176.870 -0.061 0.000 1.073 169 L CA 1.386 56.183 54.840 -0.072 0.000 0.745 169 L CB -0.424 41.476 42.059 -0.266 0.000 0.894 169 L HN -0.030 nan 8.230 nan 0.000 0.432 170 I N -1.059 119.475 120.570 -0.061 0.000 2.179 170 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 170 I C 2.357 178.467 176.117 -0.012 0.000 1.088 170 I CA 1.365 62.641 61.300 -0.040 0.000 1.357 170 I CB -0.353 37.626 38.000 -0.035 0.000 1.051 170 I HN 0.246 nan 8.210 nan 0.000 0.409 171 L N 0.056 121.281 121.223 0.004 0.000 2.083 171 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 171 L C 2.697 179.579 176.870 0.020 0.000 1.083 171 L CA 1.363 56.213 54.840 0.017 0.000 0.752 171 L CB -0.639 41.440 42.059 0.033 0.000 0.899 171 L HN 0.360 nan 8.230 nan 0.000 0.433 172 Q N 0.257 120.073 119.800 0.025 0.000 2.061 172 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 172 Q C 2.300 178.308 176.000 0.012 0.000 0.984 172 Q CA 2.019 57.837 55.803 0.025 0.000 0.846 172 Q CB -0.125 28.634 28.738 0.035 0.000 0.902 172 Q HN 0.517 nan 8.270 nan 0.000 0.421 173 A N 0.873 123.694 122.820 0.001 0.000 1.972 173 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 173 A C 1.927 179.512 177.584 0.001 0.000 1.169 173 A CA 1.465 53.500 52.037 -0.004 0.000 0.635 173 A CB -0.398 18.591 19.000 -0.017 0.000 0.810 173 A HN 0.377 nan 8.150 nan 0.000 0.446 174 R N -1.153 119.348 120.500 0.002 0.000 2.313 174 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 174 R C -0.195 176.110 176.300 0.007 0.000 0.958 174 R CA 0.472 56.574 56.100 0.004 0.000 1.047 174 R CB -0.193 30.109 30.300 0.003 0.000 0.955 174 R HN 0.638 nan 8.270 nan 0.000 0.481 175 N N 0.462 119.168 118.700 0.010 0.000 2.776 175 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 175 N C -0.752 174.767 175.510 0.014 0.000 1.112 175 N CA 0.989 54.046 53.050 0.012 0.000 0.733 175 N CB -0.912 37.581 38.487 0.010 0.000 1.097 175 N HN 0.402 nan 8.380 nan 0.000 0.558 176 E N -0.402 119.808 120.200 0.017 0.000 2.685 176 E HA 0.348 4.698 4.350 -0.000 0.000 0.208 176 E C -0.462 176.156 176.600 0.030 0.000 0.996 176 E CA -0.205 56.207 56.400 0.019 0.000 1.054 176 E CB 0.649 30.357 29.700 0.014 0.000 1.075 176 E HN 0.248 nan 8.360 nan 0.000 0.460 177 L N 0.000 121.242 121.223 0.031 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.864 54.840 0.039 0.000 0.813 177 L CB 0.000 42.090 42.059 0.052 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502