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 1y1o_1_C DATA FIRST_RESID 32 DATA SEQUENCE TLEDDLNATN EYYRERGIAV IHKKPTPVQI VRVDYPKRSA AVITEAYFRQ DATA SEQUENCE ASTTDYNGVY RGKYIDFEAK ETKNKTAFPL KNFHAHQIRH XEQVVAHGGI DATA SEQUENCE CFAILRFSLL NETYLLDASH LIAWWNKQEA GGRKSIPKQE IERHGHSIPL DATA SEQUENCE GYQPRLDYIS VVDNVYF 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.728 174.700 0.047 0.000 1.109 32 T CA 0.000 62.123 62.100 0.038 0.000 1.349 32 T CB 0.000 68.891 68.868 0.039 0.000 0.612 33 L N 1.424 122.678 121.223 0.052 0.000 2.079 33 L HA 0.102 4.441 4.340 -0.001 0.000 0.210 33 L C 2.511 179.437 176.870 0.093 0.000 1.081 33 L CA 2.750 57.627 54.840 0.062 0.000 0.752 33 L CB -0.908 41.192 42.059 0.067 0.000 0.896 33 L HN 0.973 nan 8.230 nan 0.000 0.433 34 E N -0.918 119.349 120.200 0.112 0.000 2.077 34 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 34 E C 1.713 178.396 176.600 0.140 0.000 0.989 34 E CA 1.537 58.033 56.400 0.160 0.000 0.800 34 E CB -0.076 29.700 29.700 0.126 0.000 0.746 34 E HN 0.536 nan 8.360 nan 0.000 0.452 35 D N 0.951 121.408 120.400 0.094 0.000 2.092 35 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 35 D C 1.624 177.972 176.300 0.080 0.000 0.994 35 D CA 1.323 55.371 54.000 0.081 0.000 0.828 35 D CB -0.443 40.394 40.800 0.061 0.000 0.963 35 D HN 0.278 nan 8.370 nan 0.000 0.450 36 D N 0.297 120.736 120.400 0.065 0.000 2.117 36 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 36 D C 2.369 178.703 176.300 0.058 0.000 0.987 36 D CA 0.402 54.428 54.000 0.044 0.000 0.829 36 D CB -0.223 40.586 40.800 0.015 0.000 0.961 36 D HN 0.240 nan 8.370 nan 0.000 0.460 37 L N 1.049 122.328 121.223 0.093 0.000 2.141 37 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 37 L C 2.333 179.309 176.870 0.177 0.000 1.094 37 L CA 0.640 55.557 54.840 0.129 0.000 0.763 37 L CB -0.403 41.700 42.059 0.074 0.000 0.908 37 L HN 0.077 nan 8.230 nan 0.000 0.437 38 N N 0.752 119.555 118.700 0.172 0.000 2.084 38 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 38 N C 1.846 177.420 175.510 0.108 0.000 1.030 38 N CA 1.601 54.747 53.050 0.159 0.000 0.849 38 N CB 0.149 38.715 38.487 0.132 0.000 1.012 38 N HN 0.297 nan 8.380 nan 0.000 0.423 39 A N 0.158 123.025 122.820 0.078 0.000 1.933 39 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 39 A C 2.348 179.942 177.584 0.018 0.000 1.175 39 A CA 1.902 53.970 52.037 0.052 0.000 0.628 39 A CB -0.992 18.035 19.000 0.046 0.000 0.814 39 A HN 0.442 nan 8.150 nan 0.000 0.444 40 T N 0.669 115.212 114.554 -0.018 0.000 2.777 40 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 40 T C 1.816 176.416 174.700 -0.165 0.000 1.040 40 T CA 1.406 63.402 62.100 -0.174 0.000 1.141 40 T CB -0.349 68.439 68.868 -0.133 0.000 0.868 40 T HN 0.500 nan 8.240 nan 0.000 0.444 41 N N 1.016 119.765 118.700 0.081 0.000 2.188 41 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 41 N C 1.864 177.422 175.510 0.081 0.000 1.018 41 N CA 0.827 53.981 53.050 0.173 0.000 0.858 41 N CB -0.291 38.333 38.487 0.228 0.000 0.989 41 N HN 0.549 nan 8.380 nan 0.000 0.426 42 E N 0.181 120.415 120.200 0.056 0.000 2.023 42 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 42 E C 1.851 178.473 176.600 0.036 0.000 1.003 42 E CA 1.120 57.546 56.400 0.043 0.000 0.809 42 E CB -0.233 29.503 29.700 0.059 0.000 0.755 42 E HN 0.354 nan 8.360 nan 0.000 0.449 43 Y N 0.154 120.399 120.300 -0.091 0.000 2.030 43 Y HA -0.383 4.167 4.550 -0.001 0.000 0.272 43 Y C 2.084 177.946 175.900 -0.063 0.000 1.185 43 Y CA 2.409 60.434 58.100 -0.125 0.000 1.120 43 Y CB -0.660 37.657 38.460 -0.238 0.000 0.955 43 Y HN 0.206 nan 8.280 nan 0.000 0.495 44 Y N 0.284 120.597 120.300 0.023 0.000 2.151 44 Y HA -0.251 4.299 4.550 -0.001 0.000 0.284 44 Y C 2.692 178.523 175.900 -0.115 0.000 1.166 44 Y CA 1.739 59.787 58.100 -0.087 0.000 1.163 44 Y CB -0.968 37.477 38.460 -0.025 0.000 0.974 44 Y HN 0.136 nan 8.280 nan 0.000 0.511 45 R N 0.154 120.702 120.500 0.080 0.000 2.073 45 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 45 R C 2.129 178.417 176.300 -0.020 0.000 1.134 45 R CA 1.776 57.894 56.100 0.029 0.000 0.952 45 R CB -0.390 29.916 30.300 0.011 0.000 0.850 45 R HN 0.471 nan 8.270 nan 0.000 0.433 46 E N -0.011 120.148 120.200 -0.068 0.000 2.118 46 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 46 E C 1.847 178.364 176.600 -0.138 0.000 0.992 46 E CA 0.843 57.187 56.400 -0.093 0.000 0.804 46 E CB 0.067 29.702 29.700 -0.108 0.000 0.741 46 E HN 0.128 nan 8.360 nan 0.000 0.458 47 R N -0.326 120.029 120.500 -0.241 0.000 2.313 47 R HA 0.050 4.390 4.340 -0.001 0.000 0.199 47 R C 0.995 177.233 176.300 -0.103 0.000 0.958 47 R CA 0.715 56.673 56.100 -0.237 0.000 1.047 47 R CB 0.095 30.116 30.300 -0.465 0.000 0.955 47 R HN 0.303 nan 8.270 nan 0.000 0.481 48 G N 1.522 110.289 108.800 -0.054 0.000 2.221 48 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.265 48 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.265 48 G C 0.736 175.645 174.900 0.015 0.000 1.041 48 G CA 0.468 45.563 45.100 -0.009 0.000 0.807 48 G HN 0.381 nan 8.290 nan 0.000 0.502 49 I N -0.283 120.308 120.570 0.035 0.000 2.556 49 I HA 0.464 4.634 4.170 -0.001 0.000 0.251 49 I C 1.451 177.645 176.117 0.127 0.000 1.105 49 I CA 1.325 62.666 61.300 0.069 0.000 1.436 49 I CB 0.083 38.128 38.000 0.076 0.000 1.139 49 I HN 0.563 nan 8.210 nan 0.000 0.438 50 A N 0.004 122.880 122.820 0.093 0.000 2.589 50 A HA 0.639 4.958 4.320 -0.001 0.000 0.296 50 A C -1.302 176.357 177.584 0.125 0.000 1.062 50 A CA -0.370 51.746 52.037 0.130 0.000 0.686 50 A CB 1.419 20.360 19.000 -0.098 0.000 1.282 50 A HN -0.149 nan 8.150 nan 0.000 0.404 51 V N 2.456 122.456 119.914 0.144 0.000 2.275 51 V HA 0.488 4.608 4.120 -0.001 0.000 0.272 51 V C -0.490 175.692 176.094 0.148 0.000 1.028 51 V CA 0.081 62.460 62.300 0.133 0.000 0.810 51 V CB -0.041 31.881 31.823 0.165 0.000 1.043 51 V HN 0.620 nan 8.190 nan 0.000 0.453 52 I N 4.325 124.942 120.570 0.078 0.000 2.533 52 I HA 0.573 4.743 4.170 -0.001 0.000 0.290 52 I C -0.614 175.481 176.117 -0.036 0.000 1.056 52 I CA -0.451 60.925 61.300 0.127 0.000 1.057 52 I CB 2.160 40.336 38.000 0.292 0.000 1.240 52 I HN 0.519 nan 8.210 nan 0.000 0.423 53 H N 4.343 123.490 119.070 0.129 0.000 2.768 53 H HA 0.347 4.903 4.556 -0.001 0.000 0.371 53 H C -0.953 174.381 175.328 0.009 0.000 1.151 53 H CA -0.952 55.152 56.048 0.094 0.000 1.165 53 H CB 2.910 32.695 29.762 0.038 0.000 1.722 53 H HN 0.420 nan 8.280 nan 0.000 0.543 54 K N 2.158 122.586 120.400 0.048 0.000 2.350 54 K HA 0.108 4.428 4.320 -0.001 0.000 0.279 54 K C -0.395 176.073 176.600 -0.220 0.000 1.027 54 K CA -0.316 55.741 56.287 -0.383 0.000 0.969 54 K CB 0.645 32.902 32.500 -0.405 0.000 0.954 54 K HN 0.440 nan 8.250 nan 0.000 0.474 55 K N 4.675 124.898 120.400 -0.296 0.000 2.298 55 K HA 0.157 4.476 4.320 -0.001 0.000 0.280 55 K C -2.295 174.213 176.600 -0.152 0.000 1.032 55 K CA -1.645 54.535 56.287 -0.179 0.000 0.958 55 K CB 0.617 33.010 32.500 -0.178 0.000 0.978 55 K HN 0.433 nan 8.250 nan 0.000 0.472 56 P HA -0.009 nan 4.420 nan 0.000 0.268 56 P C -0.890 176.387 177.300 -0.039 0.000 1.205 56 P CA -0.155 62.913 63.100 -0.053 0.000 0.771 56 P CB 0.438 32.119 31.700 -0.033 0.000 0.858 57 T N 5.050 119.601 114.554 -0.005 0.000 2.853 57 T HA 0.204 4.553 4.350 -0.001 0.000 0.298 57 T C -1.895 172.846 174.700 0.069 0.000 0.978 57 T CA -0.807 61.319 62.100 0.042 0.000 1.152 57 T CB -0.631 68.305 68.868 0.115 0.000 0.914 57 T HN 0.363 nan 8.240 nan 0.000 0.539 58 P HA 0.377 nan 4.420 nan 0.000 0.275 58 P C -1.032 176.319 177.300 0.085 0.000 1.227 58 P CA -0.376 62.756 63.100 0.053 0.000 0.781 58 P CB 0.676 32.400 31.700 0.039 0.000 0.906 59 V N 3.366 123.299 119.914 0.031 0.000 2.638 59 V HA 0.253 4.373 4.120 -0.001 0.000 0.306 59 V C 0.048 176.135 176.094 -0.012 0.000 1.052 59 V CA -0.639 61.648 62.300 -0.020 0.000 0.885 59 V CB 1.936 33.711 31.823 -0.081 0.000 0.999 59 V HN 0.564 nan 8.190 nan 0.000 0.424 60 Q N 4.361 124.163 119.800 0.004 0.000 2.377 60 Q HA 0.489 4.829 4.340 -0.001 0.000 0.249 60 Q C -0.859 175.150 176.000 0.015 0.000 1.005 60 Q CA -0.444 55.378 55.803 0.032 0.000 0.912 60 Q CB 0.793 29.578 28.738 0.077 0.000 1.223 60 Q HN 0.702 nan 8.270 nan 0.000 0.459 61 I N 4.146 124.712 120.570 -0.006 0.000 2.496 61 I HA -0.034 4.136 4.170 -0.001 0.000 0.285 61 I C 0.639 176.764 176.117 0.012 0.000 1.080 61 I CA -0.034 61.252 61.300 -0.024 0.000 1.404 61 I CB 1.268 39.252 38.000 -0.027 0.000 1.403 61 I HN 0.549 nan 8.210 nan 0.000 0.539 62 V N 5.023 124.940 119.914 0.005 0.000 3.359 62 V HA 0.246 4.365 4.120 -0.001 0.000 0.245 62 V C 0.443 176.546 176.094 0.016 0.000 1.247 62 V CA 0.166 62.492 62.300 0.044 0.000 1.145 62 V CB 0.207 32.105 31.823 0.126 0.000 0.906 62 V HN 0.729 nan 8.190 nan 0.000 0.464 63 R N 0.107 120.598 120.500 -0.016 0.000 2.510 63 R HA 0.628 4.968 4.340 -0.001 0.000 0.287 63 R C -1.943 174.341 176.300 -0.027 0.000 1.084 63 R CA -0.065 56.028 56.100 -0.012 0.000 0.934 63 R CB 2.072 32.361 30.300 -0.019 0.000 1.201 63 R HN 0.011 nan 8.270 nan 0.000 0.431 64 V N 3.051 122.967 119.914 0.002 0.000 2.680 64 V HA 0.497 4.616 4.120 -0.001 0.000 0.309 64 V C -0.742 175.368 176.094 0.027 0.000 1.052 64 V CA -0.757 61.533 62.300 -0.016 0.000 0.908 64 V CB 1.982 33.801 31.823 -0.006 0.000 1.001 64 V HN 0.739 nan 8.190 nan 0.000 0.431 65 D N 1.317 121.684 120.400 -0.055 0.000 2.340 65 D HA 0.486 5.126 4.640 -0.001 0.000 0.240 65 D C -1.684 174.541 176.300 -0.125 0.000 1.001 65 D CA -0.407 53.594 54.000 0.003 0.000 0.888 65 D CB 1.817 42.602 40.800 -0.026 0.000 1.310 65 D HN 0.409 nan 8.370 nan 0.000 0.474 66 Y N 1.856 122.148 120.300 -0.013 0.000 2.447 66 Y HA 0.377 4.926 4.550 -0.001 0.000 0.325 66 Y C -1.657 174.237 175.900 -0.010 0.000 0.976 66 Y CA -1.231 56.862 58.100 -0.012 0.000 1.280 66 Y CB 1.373 39.827 38.460 -0.010 0.000 1.104 66 Y HN 0.244 nan 8.280 nan 0.000 0.486 67 P HA 0.352 nan 4.420 nan 0.000 0.328 67 P C 0.163 177.486 177.300 0.039 0.000 1.305 67 P CA -0.586 62.531 63.100 0.027 0.000 0.745 67 P CB 1.291 32.980 31.700 -0.018 0.000 1.462 68 K N -0.375 120.037 120.400 0.020 0.000 2.002 68 K HA -0.037 4.283 4.320 -0.001 0.000 0.209 68 K C 1.818 178.430 176.600 0.020 0.000 1.048 68 K CA 1.636 57.934 56.287 0.018 0.000 0.930 68 K CB -0.159 32.346 32.500 0.009 0.000 0.714 68 K HN 0.206 nan 8.250 nan 0.000 0.438 69 R N -0.714 119.795 120.500 0.015 0.000 2.428 69 R HA 0.251 4.590 4.340 -0.001 0.000 0.193 69 R C 1.272 177.581 176.300 0.014 0.000 0.852 69 R CA 0.081 56.190 56.100 0.016 0.000 1.055 69 R CB -0.367 29.938 30.300 0.009 0.000 1.343 69 R HN 0.157 nan 8.270 nan 0.000 0.655 70 S N 0.850 116.551 115.700 0.002 0.000 2.625 70 S HA 0.508 4.977 4.470 -0.001 0.000 0.258 70 S C 0.306 174.892 174.600 -0.024 0.000 1.256 70 S CA -0.010 58.184 58.200 -0.011 0.000 0.983 70 S CB 0.521 63.709 63.200 -0.021 0.000 1.032 70 S HN 0.335 nan 8.310 nan 0.000 0.572 71 A N 0.589 123.383 122.820 -0.044 0.000 2.346 71 A HA 0.628 4.948 4.320 -0.001 0.000 0.252 71 A C 0.546 178.032 177.584 -0.163 0.000 1.089 71 A CA -0.010 51.982 52.037 -0.075 0.000 0.797 71 A CB -0.605 18.358 19.000 -0.061 0.000 1.047 71 A HN 1.342 nan 8.150 nan 0.000 0.494 72 A N 0.351 123.005 122.820 -0.276 0.000 2.511 72 A HA 0.475 4.794 4.320 -0.001 0.000 0.242 72 A C -0.044 177.353 177.584 -0.312 0.000 1.069 72 A CA 0.059 51.779 52.037 -0.528 0.000 0.763 72 A CB -0.355 18.198 19.000 -0.745 0.000 1.001 72 A HN 1.223 nan 8.150 nan 0.000 0.498 73 V N 4.223 123.957 119.914 -0.299 0.000 2.448 73 V HA 0.294 4.414 4.120 -0.001 0.000 0.295 73 V C 0.007 176.007 176.094 -0.157 0.000 1.025 73 V CA -0.333 61.860 62.300 -0.179 0.000 0.859 73 V CB 1.407 33.151 31.823 -0.132 0.000 0.988 73 V HN 0.718 nan 8.190 nan 0.000 0.431 74 I N 4.445 124.938 120.570 -0.128 0.000 2.436 74 I HA 0.155 4.324 4.170 -0.001 0.000 0.289 74 I C 1.498 177.547 176.117 -0.113 0.000 1.083 74 I CA 0.268 61.500 61.300 -0.114 0.000 1.372 74 I CB 1.406 39.337 38.000 -0.114 0.000 1.408 74 I HN 0.883 nan 8.210 nan 0.000 0.516 75 T N 1.024 115.517 114.554 -0.101 0.000 3.022 75 T HA 0.185 4.535 4.350 -0.001 0.000 0.250 75 T C 0.410 175.036 174.700 -0.123 0.000 1.060 75 T CA -0.126 61.916 62.100 -0.097 0.000 1.013 75 T CB 0.270 69.098 68.868 -0.067 0.000 0.982 75 T HN 0.629 nan 8.240 nan 0.000 0.508 76 E N -0.022 120.089 120.200 -0.149 0.000 2.335 76 E HA 0.595 4.944 4.350 -0.001 0.000 0.280 76 E C -1.965 174.466 176.600 -0.281 0.000 0.918 76 E CA -0.826 55.436 56.400 -0.230 0.000 0.765 76 E CB 1.981 31.591 29.700 -0.151 0.000 1.218 76 E HN 0.373 nan 8.360 nan 0.000 0.425 77 A N 2.957 125.467 122.820 -0.516 0.000 2.583 77 A HA 0.614 4.933 4.320 -0.001 0.000 0.292 77 A C -2.277 174.841 177.584 -0.776 0.000 1.045 77 A CA -0.652 51.113 52.037 -0.453 0.000 0.672 77 A CB 0.826 19.641 19.000 -0.308 0.000 1.283 77 A HN 0.496 nan 8.150 nan 0.000 0.419 78 Y N -0.698 119.453 120.300 -0.249 0.000 2.545 78 Y HA 0.676 5.226 4.550 -0.001 0.000 0.348 78 Y C -0.458 175.258 175.900 -0.307 0.000 1.002 78 Y CA -0.760 57.178 58.100 -0.270 0.000 1.039 78 Y CB 1.616 40.014 38.460 -0.104 0.000 1.271 78 Y HN 0.572 nan 8.280 nan 0.000 0.467 79 F N 2.033 122.058 119.950 0.126 0.000 2.467 79 F HA 0.405 4.931 4.527 -0.001 0.000 0.362 79 F C 0.704 176.534 175.800 0.049 0.000 1.090 79 F CA -0.496 57.537 58.000 0.054 0.000 1.202 79 F CB 0.410 39.423 39.000 0.022 0.000 1.113 79 F HN 0.216 nan 8.300 nan 0.000 0.541 80 R N 1.519 122.134 120.500 0.192 0.000 2.531 80 R HA 0.173 4.513 4.340 -0.001 0.000 0.273 80 R C -0.024 176.327 176.300 0.084 0.000 1.070 80 R CA -0.858 55.306 56.100 0.106 0.000 1.112 80 R CB 0.698 31.040 30.300 0.071 0.000 1.049 80 R HN 0.631 nan 8.270 nan 0.000 0.508 81 Q N 1.358 121.175 119.800 0.028 0.000 2.274 81 Q HA 0.105 4.445 4.340 -0.001 0.000 0.280 81 Q C -0.843 175.172 176.000 0.025 0.000 1.047 81 Q CA -0.231 55.559 55.803 -0.021 0.000 0.907 81 Q CB 0.861 29.545 28.738 -0.090 0.000 1.171 81 Q HN 0.633 nan 8.270 nan 0.000 0.381 82 A N 3.149 125.981 122.820 0.019 0.000 2.440 82 A HA 0.175 4.495 4.320 -0.001 0.000 0.251 82 A C 0.791 178.420 177.584 0.074 0.000 1.089 82 A CA 0.150 52.203 52.037 0.027 0.000 0.779 82 A CB 0.437 19.436 19.000 -0.001 0.000 1.022 82 A HN 0.921 nan 8.150 nan 0.000 0.492 83 S N 0.860 116.590 115.700 0.050 0.000 2.556 83 S HA 0.195 4.664 4.470 -0.001 0.000 0.216 83 S C 0.727 175.279 174.600 -0.081 0.000 0.970 83 S CA 0.528 58.763 58.200 0.058 0.000 0.912 83 S CB -0.502 62.713 63.200 0.024 0.000 0.790 83 S HN 1.305 nan 8.310 nan 0.000 0.504 84 T N -0.019 114.418 114.554 -0.196 0.000 2.907 84 T HA 0.616 4.965 4.350 -0.001 0.000 0.290 84 T C 0.059 174.604 174.700 -0.259 0.000 1.066 84 T CA -0.244 61.547 62.100 -0.515 0.000 1.012 84 T CB 1.208 69.586 68.868 -0.816 0.000 1.184 84 T HN 0.264 nan 8.240 nan 0.000 0.522 85 T N -0.274 114.150 114.554 -0.217 0.000 2.748 85 T HA 0.235 4.584 4.350 -0.001 0.000 0.304 85 T C 0.345 174.959 174.700 -0.144 0.000 1.041 85 T CA -0.284 61.781 62.100 -0.059 0.000 1.033 85 T CB 0.077 68.974 68.868 0.049 0.000 0.995 85 T HN 0.574 nan 8.240 nan 0.000 0.536 86 D N -0.599 119.716 120.400 -0.141 0.000 2.289 86 D HA 0.112 4.752 4.640 -0.001 0.000 0.207 86 D C -0.381 175.577 176.300 -0.570 0.000 0.966 86 D CA 0.959 54.767 54.000 -0.321 0.000 0.868 86 D CB 0.006 40.616 40.800 -0.316 0.000 0.943 86 D HN 0.623 nan 8.370 nan 0.000 0.514 87 Y N 0.428 120.447 120.300 -0.467 0.000 2.391 87 Y HA 0.334 4.883 4.550 -0.001 0.000 0.341 87 Y C 0.430 175.973 175.900 -0.595 0.000 0.965 87 Y CA -1.220 56.476 58.100 -0.673 0.000 1.067 87 Y CB 1.568 39.151 38.460 -1.463 0.000 1.199 87 Y HN -0.188 nan 8.280 nan 0.000 0.450 88 N N 0.691 119.266 118.700 -0.209 0.000 2.972 88 N HA 0.860 5.600 4.740 -0.001 0.000 0.262 88 N C -0.505 174.957 175.510 -0.079 0.000 1.478 88 N CA -0.295 52.626 53.050 -0.215 0.000 0.841 88 N CB 1.913 40.305 38.487 -0.159 0.000 1.512 88 N HN 0.880 nan 8.380 nan 0.000 0.548 89 G N -1.411 107.311 108.800 -0.129 0.000 2.368 89 G HA2 0.416 4.375 3.960 -0.001 0.000 0.269 89 G HA3 0.416 4.375 3.960 -0.001 0.000 0.269 89 G C -2.106 172.812 174.900 0.030 0.000 1.291 89 G CA 0.030 45.155 45.100 0.040 0.000 0.903 89 G HN 1.159 nan 8.290 nan 0.000 0.483 90 V N -0.138 119.855 119.914 0.130 0.000 2.709 90 V HA 0.843 4.963 4.120 -0.001 0.000 0.308 90 V C -1.889 174.351 176.094 0.242 0.000 1.062 90 V CA -0.800 61.600 62.300 0.166 0.000 0.901 90 V CB 1.734 33.649 31.823 0.153 0.000 1.003 90 V HN 1.508 nan 8.190 nan 0.000 0.425 91 Y N 5.897 126.253 120.300 0.094 0.000 2.396 91 Y HA 0.593 5.142 4.550 -0.001 0.000 0.332 91 Y C 0.475 176.434 175.900 0.098 0.000 1.034 91 Y CA -1.155 56.985 58.100 0.067 0.000 1.057 91 Y CB 1.481 39.985 38.460 0.074 0.000 1.220 91 Y HN 0.835 nan 8.280 nan 0.000 0.440 92 R N 4.143 124.318 120.500 -0.541 0.000 3.405 92 R HA -0.234 4.106 4.340 -0.001 0.000 0.258 92 R C 1.016 177.263 176.300 -0.088 0.000 1.030 92 R CA 1.290 57.114 56.100 -0.460 0.000 0.691 92 R CB -1.689 28.073 30.300 -0.896 0.000 1.093 92 R HN 1.522 nan 8.270 nan 0.000 0.448 93 G N -1.201 107.596 108.800 -0.004 0.000 2.179 93 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 93 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 93 G C -0.019 174.956 174.900 0.125 0.000 0.977 93 G CA 0.590 45.729 45.100 0.065 0.000 0.641 93 G HN 0.207 nan 8.290 nan 0.000 0.533 94 K N -0.322 120.184 120.400 0.177 0.000 2.164 94 K HA 0.461 4.781 4.320 -0.001 0.000 0.258 94 K C -0.437 176.300 176.600 0.229 0.000 0.951 94 K CA -1.127 55.283 56.287 0.205 0.000 0.844 94 K CB 1.523 34.162 32.500 0.230 0.000 1.099 94 K HN 0.162 nan 8.250 nan 0.000 0.435 95 Y N 2.369 122.727 120.300 0.097 0.000 2.632 95 Y HA 0.079 4.629 4.550 -0.001 0.000 0.329 95 Y C -0.412 175.547 175.900 0.099 0.000 1.174 95 Y CA 0.215 58.368 58.100 0.089 0.000 1.469 95 Y CB 0.224 38.714 38.460 0.051 0.000 1.242 95 Y HN 0.387 nan 8.280 nan 0.000 0.540 96 I N 6.673 126.976 120.570 -0.446 0.000 2.465 96 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 96 I C -0.894 174.912 176.117 -0.518 0.000 1.014 96 I CA -0.486 60.669 61.300 -0.241 0.000 1.093 96 I CB 1.817 39.879 38.000 0.104 0.000 1.267 96 I HN 0.601 nan 8.210 nan 0.000 0.431 97 D N 6.655 126.833 120.400 -0.371 0.000 2.934 97 D HA 0.578 5.218 4.640 -0.001 0.000 0.230 97 D C -1.602 174.493 176.300 -0.342 0.000 1.204 97 D CA -0.187 53.610 54.000 -0.338 0.000 0.873 97 D CB 2.267 43.009 40.800 -0.098 0.000 1.645 97 D HN 0.231 nan 8.370 nan 0.000 0.502 98 F N 0.483 120.200 119.950 -0.388 0.000 2.713 98 F HA 0.666 5.193 4.527 -0.001 0.000 0.311 98 F C -1.518 174.202 175.800 -0.133 0.000 1.141 98 F CA -1.008 56.680 58.000 -0.520 0.000 0.939 98 F CB 1.271 39.535 39.000 -1.227 0.000 1.325 98 F HN 0.075 nan 8.300 nan 0.000 0.453 99 E N 1.396 121.732 120.200 0.227 0.000 2.212 99 E HA 0.798 5.148 4.350 -0.001 0.000 0.268 99 E C -1.588 175.223 176.600 0.351 0.000 0.902 99 E CA -0.893 55.678 56.400 0.284 0.000 0.779 99 E CB 2.087 31.971 29.700 0.306 0.000 1.172 99 E HN 1.056 nan 8.360 nan 0.000 0.409 100 A N 4.388 127.396 122.820 0.314 0.000 2.319 100 A HA 0.760 5.080 4.320 -0.001 0.000 0.310 100 A C -1.005 176.650 177.584 0.119 0.000 1.152 100 A CA -0.771 51.399 52.037 0.221 0.000 0.783 100 A CB 0.789 19.937 19.000 0.247 0.000 1.184 100 A HN 0.362 nan 8.150 nan 0.000 0.474 101 K N 1.583 122.029 120.400 0.077 0.000 2.477 101 K HA 0.517 4.837 4.320 -0.001 0.000 0.255 101 K C -0.928 175.828 176.600 0.259 0.000 0.952 101 K CA -0.368 55.964 56.287 0.076 0.000 0.826 101 K CB 2.625 35.066 32.500 -0.097 0.000 1.331 101 K HN 0.983 nan 8.250 nan 0.000 0.437 102 E N -0.322 120.005 120.200 0.212 0.000 2.336 102 E HA 0.639 4.989 4.350 -0.001 0.000 0.267 102 E C -0.970 175.558 176.600 -0.120 0.000 0.906 102 E CA -0.873 55.611 56.400 0.140 0.000 0.781 102 E CB 2.346 32.081 29.700 0.058 0.000 1.261 102 E HN 0.319 nan 8.360 nan 0.000 0.436 103 T N -0.100 114.280 114.554 -0.290 0.000 2.900 103 T HA 0.307 4.656 4.350 -0.001 0.000 0.303 103 T C -0.269 174.305 174.700 -0.210 0.000 1.142 103 T CA -0.691 61.136 62.100 -0.454 0.000 1.007 103 T CB 1.637 69.905 68.868 -0.999 0.000 1.156 103 T HN 0.554 nan 8.240 nan 0.000 0.490 104 K N 1.569 121.884 120.400 -0.142 0.000 2.379 104 K HA 0.161 4.480 4.320 -0.001 0.000 0.194 104 K C 0.666 177.264 176.600 -0.003 0.000 1.031 104 K CA -0.134 56.129 56.287 -0.041 0.000 1.037 104 K CB 0.039 32.518 32.500 -0.036 0.000 0.824 104 K HN 0.497 nan 8.250 nan 0.000 0.516 105 N N 1.571 120.245 118.700 -0.044 0.000 2.356 105 N HA -0.088 4.652 4.740 -0.001 0.000 0.252 105 N C 0.365 175.989 175.510 0.189 0.000 1.241 105 N CA 0.457 53.525 53.050 0.031 0.000 0.861 105 N CB 0.558 39.032 38.487 -0.023 0.000 1.075 105 N HN -0.028 nan 8.380 nan 0.000 0.461 106 K N 0.374 120.853 120.400 0.131 0.000 2.367 106 K HA 0.014 4.334 4.320 -0.001 0.000 0.194 106 K C 1.016 177.624 176.600 0.013 0.000 1.027 106 K CA 0.731 57.078 56.287 0.100 0.000 1.075 106 K CB 0.542 33.062 32.500 0.033 0.000 0.845 106 K HN 0.704 nan 8.250 nan 0.000 0.529 107 T N -3.029 111.561 114.554 0.061 0.000 2.975 107 T HA 0.463 4.813 4.350 -0.001 0.000 0.261 107 T C 0.210 174.943 174.700 0.055 0.000 0.984 107 T CA -0.198 61.901 62.100 -0.003 0.000 0.911 107 T CB 0.771 69.635 68.868 -0.007 0.000 1.127 107 T HN 0.021 nan 8.240 nan 0.000 0.514 108 A N 0.454 123.409 122.820 0.224 0.000 2.608 108 A HA 0.657 4.976 4.320 -0.001 0.000 0.292 108 A C -2.104 175.659 177.584 0.299 0.000 1.066 108 A CA -0.878 51.299 52.037 0.232 0.000 0.676 108 A CB 0.658 19.709 19.000 0.084 0.000 1.277 108 A HN 0.302 nan 8.150 nan 0.000 0.413 109 F N 2.267 122.282 119.950 0.108 0.000 2.361 109 F HA 0.542 5.068 4.527 -0.001 0.000 0.364 109 F C -2.221 173.590 175.800 0.019 0.000 1.120 109 F CA -1.949 56.030 58.000 -0.035 0.000 1.102 109 F CB 1.729 40.669 39.000 -0.100 0.000 1.183 109 F HN 0.248 nan 8.300 nan 0.000 0.476 110 P HA 0.047 nan 4.420 nan 0.000 0.267 110 P C 0.486 177.934 177.300 0.246 0.000 1.205 110 P CA 0.313 63.432 63.100 0.032 0.000 0.765 110 P CB 0.798 32.438 31.700 -0.100 0.000 0.828 111 L N 3.347 124.728 121.223 0.264 0.000 2.418 111 L HA -0.063 4.276 4.340 -0.001 0.000 0.218 111 L C 2.196 179.320 176.870 0.424 0.000 1.125 111 L CA 0.875 55.968 54.840 0.420 0.000 0.835 111 L CB -0.525 41.712 42.059 0.297 0.000 0.953 111 L HN 0.412 nan 8.230 nan 0.000 0.454 112 K N -0.654 119.886 120.400 0.233 0.000 2.442 112 K HA -0.151 4.169 4.320 -0.001 0.000 0.198 112 K C 1.231 177.887 176.600 0.093 0.000 1.044 112 K CA 1.118 57.520 56.287 0.192 0.000 0.948 112 K CB -0.327 32.244 32.500 0.119 0.000 0.762 112 K HN 0.289 nan 8.250 nan 0.000 0.472 113 N N 0.264 118.993 118.700 0.049 0.000 2.364 113 N HA -0.045 4.694 4.740 -0.001 0.000 0.183 113 N C -0.383 174.760 175.510 -0.612 0.000 1.022 113 N CA 0.824 53.736 53.050 -0.228 0.000 0.883 113 N CB -0.044 38.339 38.487 -0.173 0.000 0.965 113 N HN 0.153 nan 8.380 nan 0.000 0.438 114 F N 0.064 119.943 119.950 -0.118 0.000 2.480 114 F HA 0.343 4.870 4.527 -0.001 0.000 0.329 114 F C 0.609 176.280 175.800 -0.216 0.000 1.091 114 F CA -0.861 56.994 58.000 -0.242 0.000 0.972 114 F CB 1.271 40.209 39.000 -0.103 0.000 1.150 114 F HN -0.086 nan 8.300 nan 0.000 0.467 115 H N 0.814 119.982 119.070 0.164 0.000 2.573 115 H HA 0.468 5.023 4.556 -0.001 0.000 0.351 115 H C 0.659 175.956 175.328 -0.053 0.000 1.163 115 H CA -0.398 55.727 56.048 0.129 0.000 1.205 115 H CB 1.786 31.588 29.762 0.067 0.000 1.605 115 H HN 0.738 nan 8.280 nan 0.000 0.525 116 A N 1.966 124.927 122.820 0.235 0.000 1.884 116 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 116 A C 1.785 179.428 177.584 0.099 0.000 1.197 116 A CA 1.861 53.967 52.037 0.116 0.000 0.637 116 A CB -1.148 18.082 19.000 0.383 0.000 0.827 116 A HN 0.870 nan 8.150 nan 0.000 0.450 117 H N -1.036 118.051 119.070 0.029 0.000 2.456 117 H HA -0.114 4.441 4.556 -0.001 0.000 0.296 117 H C 2.343 177.678 175.328 0.011 0.000 1.079 117 H CA 1.201 57.262 56.048 0.022 0.000 1.322 117 H CB 0.074 29.856 29.762 0.034 0.000 1.388 117 H HN 0.676 nan 8.280 nan 0.000 0.538 118 Q N 0.088 119.959 119.800 0.118 0.000 2.123 118 Q HA -0.098 4.241 4.340 -0.001 0.000 0.199 118 Q C 2.242 178.236 176.000 -0.010 0.000 0.966 118 Q CA 0.696 56.542 55.803 0.071 0.000 0.845 118 Q CB 0.319 29.109 28.738 0.088 0.000 0.907 118 Q HN 0.440 nan 8.270 nan 0.000 0.439 119 I N 0.680 121.128 120.570 -0.204 0.000 2.202 119 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 119 I C 2.163 178.197 176.117 -0.139 0.000 1.091 119 I CA 1.148 62.255 61.300 -0.321 0.000 1.368 119 I CB -0.870 36.625 38.000 -0.842 0.000 1.058 119 I HN 0.191 nan 8.210 nan 0.000 0.410 120 R N 0.207 120.658 120.500 -0.080 0.000 2.083 120 R HA -0.150 4.190 4.340 -0.001 0.000 0.237 120 R C 1.278 177.579 176.300 0.001 0.000 1.137 120 R CA 0.810 56.898 56.100 -0.020 0.000 0.951 120 R CB -1.508 28.783 30.300 -0.016 0.000 0.851 120 R HN 0.470 nan 8.270 nan 0.000 0.434 124 Q N 1.008 120.773 119.800 -0.058 0.000 2.119 124 Q HA -0.050 4.290 4.340 -0.001 0.000 0.201 124 Q C 2.144 178.152 176.000 0.014 0.000 0.972 124 Q CA 1.665 57.464 55.803 -0.006 0.000 0.847 124 Q CB 0.241 28.938 28.738 -0.069 0.000 0.903 124 Q HN 0.061 nan 8.270 nan 0.000 0.433 125 V N -0.081 119.736 119.914 -0.161 0.000 2.261 125 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 125 V C 2.193 178.295 176.094 0.012 0.000 1.047 125 V CA 1.469 63.698 62.300 -0.118 0.000 1.015 125 V CB -0.468 31.278 31.823 -0.127 0.000 0.642 125 V HN 0.197 nan 8.190 nan 0.000 0.446 126 V N 0.491 120.407 119.914 0.003 0.000 2.282 126 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 126 V C 2.711 178.810 176.094 0.007 0.000 1.057 126 V CA 2.255 64.567 62.300 0.019 0.000 1.032 126 V CB -1.249 30.583 31.823 0.014 0.000 0.645 126 V HN 0.583 nan 8.190 nan 0.000 0.447 127 A N -1.046 121.771 122.820 -0.005 0.000 2.019 127 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 127 A C 1.826 179.305 177.584 -0.176 0.000 1.164 127 A CA 1.931 53.920 52.037 -0.081 0.000 0.644 127 A CB -0.718 18.221 19.000 -0.101 0.000 0.805 127 A HN 0.749 nan 8.150 nan 0.000 0.449 128 H N -1.776 117.254 119.070 -0.067 0.000 2.529 128 H HA 0.377 4.932 4.556 -0.001 0.000 0.277 128 H C 1.396 176.691 175.328 -0.055 0.000 1.004 128 H CA 0.571 56.574 56.048 -0.075 0.000 1.167 128 H CB 0.294 29.983 29.762 -0.122 0.000 1.445 128 H HN 0.581 nan 8.280 nan 0.000 0.554 129 G N -0.128 108.699 108.800 0.045 0.000 2.141 129 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.231 129 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.231 129 G C 0.684 175.622 174.900 0.065 0.000 0.984 129 G CA -0.058 45.063 45.100 0.035 0.000 0.660 129 G HN 0.713 nan 8.290 nan 0.000 0.525 130 G N -0.724 108.135 108.800 0.098 0.000 2.504 130 G HA2 0.609 4.568 3.960 -0.001 0.000 0.288 130 G HA3 0.609 4.568 3.960 -0.001 0.000 0.288 130 G C 0.128 175.082 174.900 0.090 0.000 1.182 130 G CA -0.860 44.353 45.100 0.188 0.000 0.894 130 G HN 0.573 nan 8.290 nan 0.000 0.521 131 I N 0.122 120.714 120.570 0.036 0.000 2.325 131 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 131 I C -0.191 175.878 176.117 -0.080 0.000 1.019 131 I CA -0.131 61.068 61.300 -0.168 0.000 1.302 131 I CB 1.131 38.949 38.000 -0.304 0.000 1.401 131 I HN 0.292 nan 8.210 nan 0.000 0.485 132 C N 8.466 127.751 119.300 -0.025 0.000 2.551 132 C HA 0.777 5.237 4.460 -0.001 0.000 0.332 132 C C -0.685 174.397 174.990 0.153 0.000 1.139 132 C CA -0.513 58.497 59.018 -0.013 0.000 1.328 132 C CB 0.400 28.151 27.740 0.018 0.000 1.903 132 C HN 0.733 nan 8.230 nan 0.000 0.459 133 F N 3.129 123.135 119.950 0.093 0.000 2.789 133 F HA 0.919 5.445 4.527 -0.001 0.000 0.319 133 F C -0.531 175.332 175.800 0.105 0.000 1.168 133 F CA -0.752 57.316 58.000 0.113 0.000 0.934 133 F CB 0.867 39.951 39.000 0.140 0.000 1.375 133 F HN 0.745 nan 8.300 nan 0.000 0.480 134 A N 1.081 124.104 122.820 0.337 0.000 2.365 134 A HA 0.811 5.131 4.320 -0.001 0.000 0.318 134 A C -1.278 176.449 177.584 0.239 0.000 1.091 134 A CA -0.769 51.395 52.037 0.212 0.000 0.763 134 A CB 0.990 20.034 19.000 0.073 0.000 1.248 134 A HN 0.738 nan 8.150 nan 0.000 0.442 135 I N 2.657 123.315 120.570 0.147 0.000 2.304 135 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 135 I C -0.836 175.296 176.117 0.026 0.000 1.018 135 I CA -0.033 61.296 61.300 0.047 0.000 1.260 135 I CB 0.947 38.883 38.000 -0.107 0.000 1.390 135 I HN 0.457 nan 8.210 nan 0.000 0.475 136 L N 7.174 128.396 121.223 -0.001 0.000 2.333 136 L HA 0.584 4.923 4.340 -0.001 0.000 0.280 136 L C -0.201 176.723 176.870 0.089 0.000 1.004 136 L CA -0.644 54.113 54.840 -0.138 0.000 0.820 136 L CB 1.810 43.587 42.059 -0.470 0.000 1.247 136 L HN 0.559 nan 8.230 nan 0.000 0.416 137 R N 2.943 123.535 120.500 0.155 0.000 2.393 137 R HA 0.446 4.786 4.340 -0.001 0.000 0.315 137 R C -1.365 175.015 176.300 0.132 0.000 0.952 137 R CA -0.527 55.681 56.100 0.180 0.000 0.842 137 R CB 0.901 31.271 30.300 0.116 0.000 1.163 137 R HN 0.371 nan 8.270 nan 0.000 0.450 138 F N 4.035 124.135 119.950 0.249 0.000 2.462 138 F HA 0.093 4.620 4.527 -0.001 0.000 0.354 138 F C 1.696 177.545 175.800 0.082 0.000 1.192 138 F CA -0.143 57.952 58.000 0.158 0.000 1.173 138 F CB 1.181 40.278 39.000 0.162 0.000 1.402 138 F HN 0.677 nan 8.300 nan 0.000 0.595 139 S N 1.333 117.122 115.700 0.147 0.000 2.402 139 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 139 S C 1.830 176.479 174.600 0.082 0.000 1.021 139 S CA 0.720 58.974 58.200 0.090 0.000 0.974 139 S CB -0.210 63.016 63.200 0.045 0.000 0.800 139 S HN 0.506 nan 8.310 nan 0.000 0.484 140 L N 0.877 122.156 121.223 0.095 0.000 2.217 140 L HA 0.286 4.625 4.340 -0.001 0.000 0.211 140 L C 2.044 178.958 176.870 0.075 0.000 1.107 140 L CA 1.273 56.157 54.840 0.072 0.000 0.783 140 L CB -0.597 41.502 42.059 0.066 0.000 0.919 140 L HN 0.369 nan 8.230 nan 0.000 0.442 141 L N -1.339 119.954 121.223 0.116 0.000 2.567 141 L HA 0.113 4.453 4.340 -0.001 0.000 0.225 141 L C 0.592 177.496 176.870 0.058 0.000 1.119 141 L CA -0.097 54.789 54.840 0.077 0.000 0.871 141 L CB -0.254 41.848 42.059 0.071 0.000 1.036 141 L HN 0.313 nan 8.230 nan 0.000 0.459 142 N N 2.223 120.964 118.700 0.067 0.000 2.705 142 N HA -0.234 4.505 4.740 -0.001 0.000 0.255 142 N C -0.534 174.983 175.510 0.011 0.000 1.008 142 N CA 0.704 53.772 53.050 0.030 0.000 0.742 142 N CB -0.723 37.761 38.487 -0.004 0.000 0.906 142 N HN 0.491 nan 8.380 nan 0.000 0.541 143 E N 0.042 120.284 120.200 0.071 0.000 2.241 143 E HA 0.370 4.720 4.350 -0.001 0.000 0.263 143 E C -0.964 175.652 176.600 0.026 0.000 0.882 143 E CA -0.668 55.725 56.400 -0.012 0.000 0.769 143 E CB 1.385 31.113 29.700 0.048 0.000 1.185 143 E HN 0.187 nan 8.360 nan 0.000 0.415 144 T N 2.520 116.944 114.554 -0.217 0.000 2.824 144 T HA 0.488 4.838 4.350 -0.001 0.000 0.282 144 T C -1.143 173.343 174.700 -0.357 0.000 0.993 144 T CA -0.525 61.498 62.100 -0.129 0.000 0.967 144 T CB 0.447 69.271 68.868 -0.074 0.000 0.960 144 T HN 0.247 nan 8.240 nan 0.000 0.441 145 Y N 1.121 121.459 120.300 0.063 0.000 2.536 145 Y HA 0.644 5.193 4.550 -0.001 0.000 0.347 145 Y C -0.263 175.643 175.900 0.009 0.000 1.000 145 Y CA -1.320 56.800 58.100 0.035 0.000 1.051 145 Y CB 1.673 40.157 38.460 0.041 0.000 1.259 145 Y HN 0.497 nan 8.280 nan 0.000 0.468 146 L N 3.670 124.999 121.223 0.177 0.000 2.282 146 L HA 0.637 4.976 4.340 -0.001 0.000 0.288 146 L C -1.696 175.272 176.870 0.163 0.000 1.033 146 L CA -0.897 54.001 54.840 0.097 0.000 0.807 146 L CB 0.881 42.880 42.059 -0.099 0.000 1.209 146 L HN 0.623 nan 8.230 nan 0.000 0.423 147 L N 4.746 126.074 121.223 0.176 0.000 2.343 147 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 147 L C -0.452 176.595 176.870 0.295 0.000 0.996 147 L CA -0.215 54.722 54.840 0.161 0.000 0.831 147 L CB 1.547 43.633 42.059 0.044 0.000 1.232 147 L HN 0.657 nan 8.230 nan 0.000 0.413 148 D N 3.320 123.948 120.400 0.380 0.000 2.515 148 D HA 0.117 4.757 4.640 -0.001 0.000 0.232 148 D C 1.275 177.780 176.300 0.340 0.000 1.157 148 D CA 1.053 55.323 54.000 0.451 0.000 0.871 148 D CB 1.451 42.509 40.800 0.429 0.000 1.200 148 D HN 0.746 nan 8.370 nan 0.000 0.466 149 A N 2.794 125.771 122.820 0.263 0.000 1.940 149 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 149 A C 2.240 179.874 177.584 0.083 0.000 1.176 149 A CA 2.286 54.401 52.037 0.130 0.000 0.631 149 A CB -1.159 17.892 19.000 0.085 0.000 0.814 149 A HN 0.714 nan 8.150 nan 0.000 0.446 150 S N -0.229 115.496 115.700 0.042 0.000 2.380 150 S HA -0.318 4.151 4.470 -0.001 0.000 0.229 150 S C 1.839 176.389 174.600 -0.084 0.000 1.043 150 S CA 1.682 59.838 58.200 -0.074 0.000 1.038 150 S CB -1.075 62.009 63.200 -0.192 0.000 0.872 150 S HN 0.737 nan 8.310 nan 0.000 0.456 151 H N 0.743 119.896 119.070 0.138 0.000 2.363 151 H HA 0.107 4.663 4.556 -0.001 0.000 0.301 151 H C 2.290 177.792 175.328 0.291 0.000 1.074 151 H CA 1.436 57.629 56.048 0.240 0.000 1.354 151 H CB -0.548 29.355 29.762 0.235 0.000 1.397 151 H HN 0.382 nan 8.280 nan 0.000 0.516 152 L N 1.221 122.590 121.223 0.242 0.000 2.056 152 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 152 L C 2.306 179.275 176.870 0.165 0.000 1.078 152 L CA 1.191 56.090 54.840 0.099 0.000 0.749 152 L CB -0.747 41.213 42.059 -0.164 0.000 0.901 152 L HN 0.082 nan 8.230 nan 0.000 0.433 153 I N -0.313 120.326 120.570 0.114 0.000 2.208 153 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 153 I C 2.590 178.820 176.117 0.188 0.000 1.097 153 I CA 1.357 62.734 61.300 0.129 0.000 1.363 153 I CB -0.681 37.355 38.000 0.059 0.000 1.051 153 I HN 0.379 nan 8.210 nan 0.000 0.413 154 A N -0.048 122.862 122.820 0.150 0.000 1.877 154 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 154 A C 2.017 179.632 177.584 0.053 0.000 1.186 154 A CA 1.430 53.504 52.037 0.060 0.000 0.620 154 A CB -1.092 17.901 19.000 -0.011 0.000 0.822 154 A HN 0.509 nan 8.150 nan 0.000 0.443 155 W N -1.810 119.566 121.300 0.127 0.000 2.379 155 W HA -0.077 4.583 4.660 0.000 0.000 0.307 155 W C 2.217 178.812 176.519 0.127 0.000 1.200 155 W CA 1.059 58.475 57.345 0.118 0.000 1.297 155 W CB -0.673 28.858 29.460 0.120 0.000 1.140 155 W HN 0.542 nan 8.180 nan 0.000 0.507 156 W N 1.371 122.817 121.300 0.243 0.000 2.355 156 W HA -0.230 4.430 4.660 -0.001 0.000 0.309 156 W C 1.999 178.584 176.519 0.110 0.000 1.206 156 W CA 1.884 59.322 57.345 0.155 0.000 1.284 156 W CB -0.585 28.929 29.460 0.090 0.000 1.145 156 W HN -0.267 nan 8.180 nan 0.000 0.502 157 N N 0.221 119.139 118.700 0.363 0.000 2.453 157 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 157 N C 1.410 176.928 175.510 0.013 0.000 1.041 157 N CA 1.136 54.309 53.050 0.204 0.000 0.900 157 N CB -0.381 38.247 38.487 0.235 0.000 0.961 157 N HN 0.299 nan 8.380 nan 0.000 0.443 158 K N 0.762 121.150 120.400 -0.019 0.000 2.361 158 K HA 0.081 4.400 4.320 -0.001 0.000 0.196 158 K C 1.659 178.209 176.600 -0.083 0.000 1.039 158 K CA 0.166 56.408 56.287 -0.074 0.000 1.001 158 K CB 0.291 32.703 32.500 -0.145 0.000 0.795 158 K HN 0.167 nan 8.250 nan 0.000 0.495 159 Q N 0.894 120.625 119.800 -0.116 0.000 2.077 159 Q HA -0.285 4.054 4.340 -0.001 0.000 0.206 159 Q C 1.552 177.481 176.000 -0.118 0.000 0.989 159 Q CA 2.161 57.883 55.803 -0.135 0.000 0.853 159 Q CB -0.226 28.351 28.738 -0.269 0.000 0.907 159 Q HN 0.467 nan 8.270 nan 0.000 0.418 160 E N 0.981 121.100 120.200 -0.135 0.000 2.360 160 E HA -0.307 4.043 4.350 -0.001 0.000 0.251 160 E C 0.674 177.241 176.600 -0.055 0.000 1.042 160 E CA 1.666 58.016 56.400 -0.084 0.000 1.063 160 E CB -0.664 29.001 29.700 -0.058 0.000 0.970 160 E HN 0.284 nan 8.360 nan 0.000 0.513 161 A N 1.456 124.247 122.820 -0.048 0.000 3.051 161 A HA 0.472 4.792 4.320 -0.001 0.000 0.257 161 A C 1.311 178.875 177.584 -0.033 0.000 1.785 161 A CA 0.705 52.721 52.037 -0.036 0.000 1.420 161 A CB -1.209 17.770 19.000 -0.035 0.000 1.063 161 A HN 0.885 nan 8.150 nan 0.000 0.630 162 G N 0.818 109.600 108.800 -0.030 0.000 5.431 162 G HA2 0.018 3.978 3.960 -0.001 0.000 0.322 162 G HA3 0.018 3.978 3.960 -0.001 0.000 0.322 162 G C 1.697 176.585 174.900 -0.021 0.000 1.370 162 G CA 0.835 45.922 45.100 -0.021 0.000 0.963 162 G HN 2.608 nan 8.290 nan 0.000 0.797 163 G N 0.315 109.104 108.800 -0.019 0.000 3.147 163 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.605 163 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.605 163 G C 0.145 175.072 174.900 0.045 0.000 1.632 163 G CA 0.881 45.977 45.100 -0.007 0.000 1.148 163 G HN 1.108 nan 8.290 nan 0.000 0.587 164 R N 0.260 120.832 120.500 0.120 0.000 2.698 164 R HA 0.142 4.481 4.340 -0.001 0.000 0.266 164 R C 0.902 177.288 176.300 0.142 0.000 1.026 164 R CA 0.086 56.290 56.100 0.173 0.000 1.102 164 R CB 0.332 30.826 30.300 0.323 0.000 0.978 164 R HN 0.388 nan 8.270 nan 0.000 0.436 165 K N 0.378 120.838 120.400 0.100 0.000 2.404 165 K HA 0.056 4.376 4.320 -0.001 0.000 0.194 165 K C -0.289 176.374 176.600 0.106 0.000 1.023 165 K CA 0.181 56.513 56.287 0.074 0.000 1.094 165 K CB 0.398 32.923 32.500 0.042 0.000 0.841 165 K HN 0.622 nan 8.250 nan 0.000 0.523 166 S N -1.329 114.449 115.700 0.129 0.000 2.607 166 S HA 0.541 5.010 4.470 -0.001 0.000 0.273 166 S C -0.595 174.026 174.600 0.035 0.000 1.148 166 S CA -1.075 57.191 58.200 0.110 0.000 0.833 166 S CB 1.176 64.419 63.200 0.072 0.000 1.130 166 S HN -0.002 nan 8.310 nan 0.000 0.470 167 I N 2.156 122.675 120.570 -0.085 0.000 2.304 167 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 167 I C -2.434 173.502 176.117 -0.302 0.000 1.018 167 I CA -2.407 58.576 61.300 -0.528 0.000 1.260 167 I CB 1.182 38.819 38.000 -0.606 0.000 1.390 167 I HN 0.404 nan 8.210 nan 0.000 0.475 168 P HA -0.031 nan 4.420 nan 0.000 0.267 168 P C 0.514 177.714 177.300 -0.167 0.000 1.200 168 P CA -0.151 62.854 63.100 -0.158 0.000 0.772 168 P CB 0.715 32.343 31.700 -0.121 0.000 0.855 169 K N 2.060 122.391 120.400 -0.115 0.000 2.211 169 K HA -0.243 4.076 4.320 -0.001 0.000 0.204 169 K C 1.539 177.969 176.600 -0.283 0.000 1.047 169 K CA 1.638 57.791 56.287 -0.222 0.000 0.935 169 K CB -0.002 32.252 32.500 -0.409 0.000 0.728 169 K HN 0.364 nan 8.250 nan 0.000 0.452 170 Q N 0.356 120.025 119.800 -0.218 0.000 2.119 170 Q HA -0.202 4.138 4.340 -0.001 0.000 0.201 170 Q C 1.810 177.660 176.000 -0.249 0.000 0.972 170 Q CA 1.749 57.429 55.803 -0.204 0.000 0.847 170 Q CB -0.101 28.557 28.738 -0.134 0.000 0.903 170 Q HN 0.330 nan 8.270 nan 0.000 0.433 171 E N 0.977 121.019 120.200 -0.265 0.000 2.085 171 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 171 E C 1.532 177.913 176.600 -0.364 0.000 0.994 171 E CA 1.463 57.672 56.400 -0.318 0.000 0.801 171 E CB -0.265 29.214 29.700 -0.369 0.000 0.743 171 E HN 0.467 nan 8.360 nan 0.000 0.453 172 I N 0.344 120.684 120.570 -0.383 0.000 2.353 172 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 172 I C 2.285 178.069 176.117 -0.556 0.000 1.119 172 I CA 1.215 62.248 61.300 -0.446 0.000 1.417 172 I CB -0.369 37.376 38.000 -0.426 0.000 1.078 172 I HN 0.156 nan 8.210 nan 0.000 0.421 173 E N 1.234 121.116 120.200 -0.530 0.000 2.072 173 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 173 E C 2.253 178.710 176.600 -0.237 0.000 0.985 173 E CA 1.275 57.461 56.400 -0.357 0.000 0.801 173 E CB -0.192 29.366 29.700 -0.237 0.000 0.750 173 E HN 0.546 nan 8.360 nan 0.000 0.452 174 R N 0.346 120.696 120.500 -0.250 0.000 2.115 174 R HA -0.061 4.279 4.340 -0.001 0.000 0.226 174 R C 1.489 177.725 176.300 -0.107 0.000 1.100 174 R CA 1.589 57.575 56.100 -0.190 0.000 0.980 174 R CB -0.309 29.863 30.300 -0.212 0.000 0.875 174 R HN 0.322 nan 8.270 nan 0.000 0.445 175 H N -0.456 118.435 119.070 -0.297 0.000 2.654 175 H HA 0.288 4.844 4.556 -0.001 0.000 0.264 175 H C 0.732 175.744 175.328 -0.527 0.000 0.954 175 H CA -0.371 55.422 56.048 -0.426 0.000 1.199 175 H CB 0.978 30.374 29.762 -0.610 0.000 1.446 175 H HN 0.376 nan 8.280 nan 0.000 0.516 176 G N -0.628 107.964 108.800 -0.347 0.000 2.753 176 G HA2 0.308 4.268 3.960 -0.001 0.000 0.285 176 G HA3 0.308 4.268 3.960 -0.001 0.000 0.285 176 G C -1.067 173.545 174.900 -0.480 0.000 1.344 176 G CA -0.469 44.441 45.100 -0.317 0.000 1.050 176 G HN 0.295 nan 8.290 nan 0.000 0.532 177 H N -0.327 118.814 119.070 0.119 0.000 2.823 177 H HA 0.328 4.883 4.556 -0.001 0.000 0.332 177 H C -0.474 174.936 175.328 0.137 0.000 0.980 177 H CA -0.520 55.586 56.048 0.097 0.000 1.286 177 H CB 1.747 31.506 29.762 -0.005 0.000 1.541 177 H HN 0.481 nan 8.280 nan 0.000 0.521 178 S N 3.584 119.391 115.700 0.179 0.000 2.537 178 S HA 0.151 4.620 4.470 -0.001 0.000 0.286 178 S C 0.351 174.896 174.600 -0.091 0.000 1.299 178 S CA -0.476 57.657 58.200 -0.112 0.000 1.067 178 S CB -0.268 62.857 63.200 -0.126 0.000 0.864 178 S HN 0.425 nan 8.310 nan 0.000 0.494 179 I N 7.549 128.020 120.570 -0.165 0.000 2.321 179 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 179 I C -1.950 174.095 176.117 -0.121 0.000 0.998 179 I CA -2.462 58.778 61.300 -0.100 0.000 1.227 179 I CB 1.540 39.502 38.000 -0.065 0.000 1.368 179 I HN 0.497 nan 8.210 nan 0.000 0.466 180 P HA 0.224 nan 4.420 nan 0.000 0.276 180 P C -0.818 176.411 177.300 -0.119 0.000 1.243 180 P CA -0.023 63.016 63.100 -0.102 0.000 0.768 180 P CB 0.637 32.289 31.700 -0.080 0.000 0.856 181 L N 2.566 123.706 121.223 -0.137 0.000 2.360 181 L HA 0.823 5.162 4.340 -0.001 0.000 0.271 181 L C 1.268 178.007 176.870 -0.217 0.000 1.057 181 L CA -0.108 54.628 54.840 -0.173 0.000 0.803 181 L CB 1.395 43.355 42.059 -0.166 0.000 1.207 181 L HN 0.609 nan 8.230 nan 0.000 0.445 182 G N 0.267 108.875 108.800 -0.319 0.000 2.565 182 G HA2 0.309 4.269 3.960 -0.001 0.000 0.142 182 G HA3 0.309 4.269 3.960 -0.001 0.000 0.142 182 G C -2.048 172.457 174.900 -0.658 0.000 1.181 182 G CA -0.348 44.518 45.100 -0.390 0.000 1.066 182 G HN 0.364 nan 8.290 nan 0.000 0.530 183 Y N 0.587 120.809 120.300 -0.131 0.000 2.553 183 Y HA 0.482 5.031 4.550 -0.001 0.000 0.347 183 Y C -0.169 175.583 175.900 -0.246 0.000 1.019 183 Y CA -0.793 57.213 58.100 -0.156 0.000 1.032 183 Y CB 2.146 40.543 38.460 -0.104 0.000 1.284 183 Y HN 0.450 nan 8.280 nan 0.000 0.466 184 Q N 0.586 120.294 119.800 -0.155 0.000 2.407 184 Q HA -0.177 4.163 4.340 -0.001 0.000 0.367 184 Q C -2.753 172.747 176.000 -0.835 0.000 1.337 184 Q CA 0.176 55.639 55.803 -0.568 0.000 1.105 184 Q CB -1.225 27.354 28.738 -0.265 0.000 1.242 184 Q HN 0.308 nan 8.270 nan 0.000 0.311 185 P HA 0.215 nan 4.420 nan 0.000 0.278 185 P C 0.912 177.992 177.300 -0.367 0.000 1.258 185 P CA -0.603 62.056 63.100 -0.736 0.000 0.811 185 P CB 0.711 31.946 31.700 -0.776 0.000 1.063 186 R N 0.216 120.567 120.500 -0.249 0.000 2.094 186 R HA -0.075 4.264 4.340 -0.001 0.000 0.239 186 R C 0.280 176.463 176.300 -0.194 0.000 1.137 186 R CA 1.535 57.514 56.100 -0.202 0.000 0.943 186 R CB -1.178 29.058 30.300 -0.108 0.000 0.850 186 R HN 0.442 nan 8.270 nan 0.000 0.433 187 L N 0.836 121.974 121.223 -0.142 0.000 2.415 187 L HA 0.304 4.644 4.340 -0.001 0.000 0.268 187 L C -0.555 176.287 176.870 -0.047 0.000 0.984 187 L CA -0.506 54.291 54.840 -0.073 0.000 0.853 187 L CB 1.752 43.811 42.059 0.001 0.000 1.215 187 L HN -0.237 nan 8.230 nan 0.000 0.419 188 D N 1.675 122.031 120.400 -0.073 0.000 2.619 188 D HA 0.035 4.675 4.640 -0.001 0.000 0.224 188 D C 0.987 177.272 176.300 -0.025 0.000 1.133 188 D CA -0.189 53.782 54.000 -0.049 0.000 1.017 188 D CB 0.332 41.093 40.800 -0.065 0.000 1.077 188 D HN 0.539 nan 8.370 nan 0.000 0.503 189 Y N 0.310 120.617 120.300 0.012 0.000 2.314 189 Y HA -0.042 4.508 4.550 -0.001 0.000 0.293 189 Y C 1.657 177.448 175.900 -0.182 0.000 1.129 189 Y CA 0.244 58.269 58.100 -0.126 0.000 1.201 189 Y CB -0.406 37.926 38.460 -0.213 0.000 0.999 189 Y HN 0.087 nan 8.280 nan 0.000 0.541 190 I N 1.620 121.868 120.570 -0.537 0.000 2.361 190 I HA -0.268 3.902 4.170 -0.001 0.000 0.251 190 I C 2.637 178.575 176.117 -0.298 0.000 1.133 190 I CA 1.506 62.437 61.300 -0.615 0.000 1.413 190 I CB -1.483 35.804 38.000 -1.189 0.000 1.073 190 I HN 0.560 nan 8.210 nan 0.000 0.424 191 S N 0.139 115.736 115.700 -0.172 0.000 2.368 191 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 191 S C 2.083 176.645 174.600 -0.064 0.000 1.030 191 S CA 1.223 59.374 58.200 -0.081 0.000 0.999 191 S CB -1.069 62.102 63.200 -0.049 0.000 0.844 191 S HN 0.237 nan 8.310 nan 0.000 0.459 192 V N 1.654 121.518 119.914 -0.083 0.000 2.427 192 V HA -0.088 4.031 4.120 -0.001 0.000 0.248 192 V C 2.637 178.663 176.094 -0.115 0.000 1.051 192 V CA 1.370 63.603 62.300 -0.111 0.000 1.048 192 V CB -0.783 30.969 31.823 -0.118 0.000 0.666 192 V HN 0.435 nan 8.190 nan 0.000 0.456 193 V N 0.123 120.007 119.914 -0.050 0.000 2.358 193 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 193 V C 2.330 178.629 176.094 0.342 0.000 1.047 193 V CA 2.109 64.504 62.300 0.160 0.000 1.035 193 V CB -0.652 31.262 31.823 0.152 0.000 0.658 193 V HN 0.539 nan 8.190 nan 0.000 0.452 194 D N 0.300 120.843 120.400 0.239 0.000 2.133 194 D HA -0.181 4.459 4.640 -0.001 0.000 0.195 194 D C 2.011 178.427 176.300 0.192 0.000 0.997 194 D CA 1.696 55.853 54.000 0.262 0.000 0.840 194 D CB -0.459 40.392 40.800 0.086 0.000 0.947 194 D HN 0.584 nan 8.370 nan 0.000 0.452 195 N N -0.456 118.271 118.700 0.045 0.000 2.244 195 N HA -0.082 4.658 4.740 -0.001 0.000 0.183 195 N C 1.755 177.196 175.510 -0.115 0.000 1.016 195 N CA 0.426 53.455 53.050 -0.036 0.000 0.866 195 N CB 0.432 38.863 38.487 -0.092 0.000 0.980 195 N HN 0.009 nan 8.380 nan 0.000 0.430 196 V N -0.518 119.266 119.914 -0.217 0.000 2.492 196 V HA -0.083 4.037 4.120 -0.001 0.000 0.241 196 V C 0.869 176.698 176.094 -0.442 0.000 1.041 196 V CA 1.229 63.238 62.300 -0.485 0.000 1.057 196 V CB -0.359 30.917 31.823 -0.911 0.000 0.711 196 V HN 0.278 nan 8.190 nan 0.000 0.468 197 Y N -1.903 118.374 120.300 -0.038 0.000 2.458 197 Y HA 0.433 4.982 4.550 -0.001 0.000 0.256 197 Y C 0.577 176.211 175.900 -0.443 0.000 1.159 197 Y CA -0.368 57.609 58.100 -0.205 0.000 1.261 197 Y CB 0.286 38.598 38.460 -0.246 0.000 1.119 197 Y HN 0.133 nan 8.280 nan 0.000 0.524 198 F N 0.000 120.018 119.950 0.113 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 198 F CA 0.000 58.046 58.000 0.076 0.000 1.383 198 F CB 0.000 39.046 39.000 0.076 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574