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 2f78_1_A DATA FIRST_RESID 87 DATA SEQUENCE SVEKTIRIGF VGSLLFGLLP RIIHLYRQAH PNLRIELYEM GTKAQTEALK DATA SEQUENCE EGRIDAGFGR LKISDPAIKR TLLRNERLMV AVHASHPLNQ MKDKGVHLND DATA SEQUENCE LIDEKILLYP SSPKPNFSTH VMNIFSDHGL EPTKINEVRE VQLALGLVAA DATA SEQUENCE GEGISLVPAS TQSIQLFNLS YVPLLDPDAI TPIYIAVRNM EESTYIYSLY DATA SEQUENCE ETIRQIYAYE GFTEPPNWLE HH 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.591 174.600 -0.015 0.000 1.055 87 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 87 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 88 V N 5.201 125.102 119.914 -0.021 0.000 2.385 88 V HA 0.309 4.429 4.120 0.000 0.000 0.269 88 V C 1.461 177.534 176.094 -0.035 0.000 1.043 88 V CA -0.085 62.195 62.300 -0.033 0.000 0.906 88 V CB 1.327 33.126 31.823 -0.041 0.000 0.995 88 V HN 0.977 nan 8.190 nan 0.000 0.467 89 E N 4.072 124.252 120.200 -0.033 0.000 2.107 89 E HA -0.026 4.324 4.350 0.000 0.000 0.191 89 E C 0.695 177.235 176.600 -0.099 0.000 0.982 89 E CA 0.869 57.257 56.400 -0.020 0.000 0.809 89 E CB 0.355 30.086 29.700 0.051 0.000 0.756 89 E HN 0.474 nan 8.360 nan 0.000 0.459 90 K N 0.036 120.321 120.400 -0.192 0.000 2.572 90 K HA 0.205 4.525 4.320 0.000 0.000 0.263 90 K C -1.681 174.770 176.600 -0.249 0.000 0.932 90 K CA -0.431 55.662 56.287 -0.325 0.000 0.838 90 K CB 2.069 34.075 32.500 -0.824 0.000 1.366 90 K HN -0.108 nan 8.250 nan 0.000 0.425 91 T N 3.673 118.117 114.554 -0.183 0.000 2.744 91 T HA 0.463 4.813 4.350 0.000 0.000 0.291 91 T C 0.162 174.795 174.700 -0.111 0.000 0.957 91 T CA -0.541 61.494 62.100 -0.109 0.000 1.002 91 T CB 0.360 69.200 68.868 -0.047 0.000 0.919 91 T HN 0.220 nan 8.240 nan 0.000 0.468 92 I N 3.952 124.485 120.570 -0.062 0.000 2.377 92 I HA 0.415 4.585 4.170 0.000 0.000 0.293 92 I C 0.470 176.632 176.117 0.075 0.000 0.987 92 I CA -0.697 60.600 61.300 -0.005 0.000 1.185 92 I CB 1.496 39.532 38.000 0.060 0.000 1.341 92 I HN 0.463 nan 8.210 nan 0.000 0.455 93 R N 6.585 127.140 120.500 0.090 0.000 2.437 93 R HA 0.716 5.056 4.340 0.000 0.000 0.310 93 R C -0.912 175.498 176.300 0.184 0.000 0.955 93 R CA -0.693 55.526 56.100 0.199 0.000 0.851 93 R CB 2.311 32.736 30.300 0.208 0.000 1.161 93 R HN 0.487 nan 8.270 nan 0.000 0.446 94 I N 1.620 122.351 120.570 0.269 0.000 2.418 94 I HA 0.305 4.475 4.170 0.000 0.000 0.287 94 I C 0.528 176.864 176.117 0.364 0.000 1.008 94 I CA -0.645 60.798 61.300 0.238 0.000 1.104 94 I CB 2.187 40.334 38.000 0.246 0.000 1.264 94 I HN 0.661 nan 8.210 nan 0.000 0.438 95 G N 5.997 114.948 108.800 0.251 0.000 2.395 95 G HA2 0.618 4.578 3.960 0.000 0.000 0.283 95 G HA3 0.618 4.578 3.960 0.000 0.000 0.283 95 G C -1.018 174.095 174.900 0.356 0.000 1.178 95 G CA -0.170 45.071 45.100 0.234 0.000 0.837 95 G HN 0.570 nan 8.290 nan 0.000 0.518 96 F N 0.414 120.466 119.950 0.169 0.000 2.628 96 F HA 0.602 5.129 4.527 0.000 0.000 0.309 96 F C -0.854 175.017 175.800 0.118 0.000 1.108 96 F CA -1.553 56.560 58.000 0.189 0.000 0.971 96 F CB 1.154 40.268 39.000 0.189 0.000 1.279 96 F HN 0.387 nan 8.300 nan 0.000 0.441 97 V N 3.670 123.678 119.914 0.156 0.000 2.555 97 V HA 0.274 4.394 4.120 0.000 0.000 0.286 97 V C 1.432 177.629 176.094 0.173 0.000 1.044 97 V CA 0.916 63.253 62.300 0.061 0.000 1.026 97 V CB 1.006 32.889 31.823 0.099 0.000 0.981 97 V HN 1.140 nan 8.190 nan 0.000 0.480 98 G N 3.488 112.323 108.800 0.058 0.000 2.469 98 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 98 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 98 G C 1.734 176.702 174.900 0.113 0.000 1.150 98 G CA 1.249 46.438 45.100 0.148 0.000 0.763 98 G HN 0.879 nan 8.290 nan 0.000 0.561 99 S N 0.658 116.433 115.700 0.124 0.000 2.419 99 S HA -0.033 4.437 4.470 0.000 0.000 0.235 99 S C 2.226 176.894 174.600 0.113 0.000 1.019 99 S CA 1.154 59.456 58.200 0.169 0.000 0.982 99 S CB -0.390 62.878 63.200 0.112 0.000 0.789 99 S HN 0.330 nan 8.310 nan 0.000 0.490 100 L N 0.479 121.755 121.223 0.087 0.000 2.362 100 L HA 0.082 4.422 4.340 0.000 0.000 0.219 100 L C 2.278 179.101 176.870 -0.078 0.000 1.134 100 L CA 0.541 55.402 54.840 0.034 0.000 0.807 100 L CB -0.632 41.466 42.059 0.065 0.000 0.927 100 L HN 0.327 nan 8.230 nan 0.000 0.447 101 L N -1.211 119.903 121.223 -0.182 0.000 2.201 101 L HA -0.164 4.176 4.340 0.000 0.000 0.212 101 L C 1.940 178.609 176.870 -0.334 0.000 1.105 101 L CA 1.044 55.678 54.840 -0.343 0.000 0.775 101 L CB -0.324 41.465 42.059 -0.449 0.000 0.913 101 L HN 0.208 nan 8.230 nan 0.000 0.440 102 F N -0.496 119.443 119.950 -0.019 0.000 2.780 102 F HA 0.122 4.649 4.527 0.000 0.000 0.299 102 F C 1.752 177.528 175.800 -0.040 0.000 1.146 102 F CA 0.225 58.206 58.000 -0.031 0.000 1.428 102 F CB -0.741 38.239 39.000 -0.033 0.000 1.115 102 F HN -0.064 nan 8.300 nan 0.000 0.583 103 G N -0.252 108.598 108.800 0.084 0.000 3.271 103 G HA2 0.323 4.283 3.960 0.000 0.000 0.174 103 G HA3 0.323 4.283 3.960 0.000 0.000 0.174 103 G C 0.746 175.654 174.900 0.013 0.000 1.385 103 G CA -0.432 44.696 45.100 0.047 0.000 0.979 103 G HN 0.085 nan 8.290 nan 0.000 0.610 104 L N 0.442 121.675 121.223 0.017 0.000 2.591 104 L HA 0.190 4.530 4.340 0.000 0.000 0.228 104 L C 2.452 179.295 176.870 -0.046 0.000 1.133 104 L CA -0.165 54.692 54.840 0.028 0.000 0.880 104 L CB -0.062 42.075 42.059 0.129 0.000 1.033 104 L HN 0.279 nan 8.230 nan 0.000 0.450 105 L N 1.675 122.817 121.223 -0.134 0.000 1.990 105 L HA -0.118 4.222 4.340 0.000 0.000 0.213 105 L C -0.428 176.337 176.870 -0.175 0.000 1.072 105 L CA 2.379 57.073 54.840 -0.243 0.000 0.755 105 L CB -1.380 40.482 42.059 -0.329 0.000 0.889 105 L HN 0.090 nan 8.230 nan 0.000 0.432 106 P HA -0.189 nan 4.420 nan 0.000 0.215 106 P C 1.311 178.609 177.300 -0.004 0.000 1.153 106 P CA 1.897 64.941 63.100 -0.093 0.000 0.853 106 P CB -0.268 31.372 31.700 -0.101 0.000 0.788 107 R N -0.326 120.178 120.500 0.007 0.000 2.115 107 R HA 0.008 4.348 4.340 0.000 0.000 0.226 107 R C 2.066 178.435 176.300 0.116 0.000 1.100 107 R CA 1.190 57.329 56.100 0.065 0.000 0.980 107 R CB -1.403 28.929 30.300 0.054 0.000 0.875 107 R HN 0.171 nan 8.270 nan 0.000 0.445 108 I N 1.099 121.708 120.570 0.065 0.000 2.202 108 I HA -0.238 3.932 4.170 0.000 0.000 0.242 108 I C 2.163 178.352 176.117 0.120 0.000 1.091 108 I CA 0.963 62.304 61.300 0.068 0.000 1.368 108 I CB -0.173 37.809 38.000 -0.030 0.000 1.058 108 I HN 0.122 nan 8.210 nan 0.000 0.410 109 I N 0.103 120.724 120.570 0.086 0.000 2.252 109 I HA -0.310 3.861 4.170 0.000 0.000 0.245 109 I C 2.578 178.807 176.117 0.187 0.000 1.102 109 I CA 1.705 63.095 61.300 0.151 0.000 1.385 109 I CB -1.665 36.370 38.000 0.057 0.000 1.064 109 I HN 0.388 nan 8.210 nan 0.000 0.414 110 H N 0.731 119.843 119.070 0.069 0.000 2.353 110 H HA -0.190 4.366 4.556 0.000 0.000 0.300 110 H C 2.216 177.599 175.328 0.091 0.000 1.090 110 H CA 1.727 57.811 56.048 0.061 0.000 1.327 110 H CB 0.065 29.847 29.762 0.034 0.000 1.383 110 H HN 0.182 nan 8.280 nan 0.000 0.508 111 L N 0.536 121.889 121.223 0.217 0.000 2.056 111 L HA -0.166 4.174 4.340 0.000 0.000 0.207 111 L C 2.392 179.372 176.870 0.183 0.000 1.078 111 L CA 1.576 56.523 54.840 0.178 0.000 0.749 111 L CB -1.250 40.936 42.059 0.212 0.000 0.901 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 Y N 0.656 121.022 120.300 0.109 0.000 2.128 112 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 112 Y C 2.729 178.740 175.900 0.186 0.000 1.154 112 Y CA 2.031 60.243 58.100 0.186 0.000 1.149 112 Y CB -0.297 38.240 38.460 0.128 0.000 0.976 112 Y HN 0.166 nan 8.280 nan 0.000 0.505 113 R N -0.231 120.264 120.500 -0.008 0.000 2.081 113 R HA -0.233 4.107 4.340 0.000 0.000 0.235 113 R C 2.458 178.671 176.300 -0.144 0.000 1.131 113 R CA 1.823 57.843 56.100 -0.133 0.000 0.960 113 R CB -0.462 29.765 30.300 -0.121 0.000 0.856 113 R HN 0.505 nan 8.270 nan 0.000 0.436 114 Q N 0.250 119.954 119.800 -0.160 0.000 2.050 114 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 114 Q C 1.857 177.777 176.000 -0.134 0.000 0.980 114 Q CA 1.756 57.466 55.803 -0.155 0.000 0.840 114 Q CB -0.069 28.580 28.738 -0.149 0.000 0.898 114 Q HN 0.380 nan 8.270 nan 0.000 0.424 115 A N -0.358 122.373 122.820 -0.149 0.000 2.168 115 A HA -0.076 4.244 4.320 0.000 0.000 0.215 115 A C 0.218 177.422 177.584 -0.634 0.000 1.152 115 A CA 0.618 52.453 52.037 -0.336 0.000 0.716 115 A CB -0.040 18.760 19.000 -0.332 0.000 0.794 115 A HN 0.464 nan 8.150 nan 0.000 0.465 116 H N -0.936 118.046 119.070 -0.145 0.000 2.379 116 H HA 0.175 4.732 4.556 0.000 0.000 0.229 116 H C -2.215 173.016 175.328 -0.161 0.000 1.423 116 H CA -1.286 54.661 56.048 -0.169 0.000 1.375 116 H CB 0.565 30.141 29.762 -0.310 0.000 1.592 116 H HN 0.331 nan 8.280 nan 0.000 0.507 117 P HA -0.116 nan 4.420 nan 0.000 0.230 117 P C 1.102 178.380 177.300 -0.036 0.000 1.158 117 P CA 0.730 63.797 63.100 -0.056 0.000 0.769 117 P CB 0.326 31.992 31.700 -0.056 0.000 0.807 118 N N 0.120 118.813 118.700 -0.012 0.000 2.494 118 N HA -0.041 4.699 4.740 0.000 0.000 0.182 118 N C 0.488 175.984 175.510 -0.024 0.000 1.076 118 N CA 0.382 53.431 53.050 -0.002 0.000 0.908 118 N CB -0.537 37.971 38.487 0.034 0.000 0.967 118 N HN 0.234 nan 8.380 nan 0.000 0.449 119 L N 0.742 121.936 121.223 -0.049 0.000 2.322 119 L HA 0.410 4.750 4.340 0.000 0.000 0.279 119 L C 0.483 177.296 176.870 -0.095 0.000 1.036 119 L CA -0.923 53.856 54.840 -0.102 0.000 0.807 119 L CB 1.764 43.723 42.059 -0.166 0.000 1.226 119 L HN -0.012 nan 8.230 nan 0.000 0.433 120 R N 3.295 123.744 120.500 -0.085 0.000 2.255 120 R HA 0.536 4.876 4.340 0.000 0.000 0.326 120 R C -1.010 175.270 176.300 -0.034 0.000 0.986 120 R CA -0.685 55.382 56.100 -0.055 0.000 0.847 120 R CB 1.178 31.452 30.300 -0.043 0.000 1.111 120 R HN 0.612 nan 8.270 nan 0.000 0.452 121 I N 0.820 121.384 120.570 -0.010 0.000 2.377 121 I HA 0.438 4.608 4.170 0.000 0.000 0.293 121 I C -1.030 175.100 176.117 0.022 0.000 0.987 121 I CA -0.161 61.167 61.300 0.045 0.000 1.185 121 I CB 1.949 40.025 38.000 0.126 0.000 1.341 121 I HN 0.613 nan 8.210 nan 0.000 0.455 122 E N 6.723 126.942 120.200 0.033 0.000 2.199 122 E HA 0.603 4.953 4.350 0.000 0.000 0.269 122 E C -1.348 175.190 176.600 -0.104 0.000 0.899 122 E CA -0.770 55.586 56.400 -0.072 0.000 0.772 122 E CB 2.369 32.060 29.700 -0.015 0.000 1.155 122 E HN 0.600 nan 8.360 nan 0.000 0.408 123 L N 3.339 124.418 121.223 -0.239 0.000 2.313 123 L HA 0.470 4.810 4.340 0.000 0.000 0.283 123 L C -1.185 175.586 176.870 -0.165 0.000 1.013 123 L CA -0.865 53.960 54.840 -0.026 0.000 0.816 123 L CB 0.638 42.713 42.059 0.026 0.000 1.236 123 L HN 0.523 nan 8.230 nan 0.000 0.419 124 Y N 1.248 121.740 120.300 0.320 0.000 2.326 124 Y HA 0.238 4.788 4.550 0.000 0.000 0.329 124 Y C 0.158 175.933 175.900 -0.209 0.000 0.973 124 Y CA -0.710 57.449 58.100 0.098 0.000 1.162 124 Y CB 1.710 40.191 38.460 0.034 0.000 1.147 124 Y HN 0.505 nan 8.280 nan 0.000 0.456 125 E N 6.196 126.193 120.200 -0.339 0.000 2.299 125 E HA 0.427 4.777 4.350 0.000 0.000 0.272 125 E C -0.825 175.561 176.600 -0.356 0.000 1.043 125 E CA -0.109 55.782 56.400 -0.849 0.000 0.895 125 E CB 0.414 29.777 29.700 -0.562 0.000 1.011 125 E HN 0.754 nan 8.360 nan 0.000 0.432 126 M N 1.783 121.180 119.600 -0.338 0.000 2.490 126 M HA 0.469 4.949 4.480 0.000 0.000 0.286 126 M C -0.228 176.011 176.300 -0.100 0.000 1.185 126 M CA -1.034 54.178 55.300 -0.148 0.000 0.912 126 M CB 1.152 33.702 32.600 -0.084 0.000 1.744 126 M HN 0.350 nan 8.290 nan 0.000 0.494 127 G N 0.785 109.554 108.800 -0.051 0.000 2.636 127 G HA2 0.390 4.350 3.960 0.000 0.000 0.246 127 G HA3 0.390 4.350 3.960 0.000 0.000 0.246 127 G C 0.389 175.287 174.900 -0.004 0.000 1.216 127 G CA -0.059 45.032 45.100 -0.014 0.000 0.854 127 G HN 0.875 nan 8.290 nan 0.000 0.572 128 T N 0.336 114.900 114.554 0.016 0.000 2.746 128 T HA -0.144 4.206 4.350 0.000 0.000 0.267 128 T C 2.383 177.079 174.700 -0.007 0.000 1.039 128 T CA 1.586 63.697 62.100 0.017 0.000 1.142 128 T CB -0.124 68.763 68.868 0.032 0.000 0.866 128 T HN 0.452 nan 8.240 nan 0.000 0.444 129 K N 2.064 122.459 120.400 -0.008 0.000 2.057 129 K HA 0.127 4.447 4.320 0.000 0.000 0.207 129 K C 2.272 178.858 176.600 -0.023 0.000 1.049 129 K CA 1.471 57.748 56.287 -0.017 0.000 0.931 129 K CB -0.906 31.588 32.500 -0.010 0.000 0.714 129 K HN 0.255 nan 8.250 nan 0.000 0.440 130 A N 0.627 123.433 122.820 -0.023 0.000 1.933 130 A HA -0.213 4.107 4.320 0.000 0.000 0.218 130 A C 2.089 179.649 177.584 -0.040 0.000 1.175 130 A CA 1.750 53.768 52.037 -0.032 0.000 0.628 130 A CB -0.552 18.427 19.000 -0.034 0.000 0.814 130 A HN 0.548 nan 8.150 nan 0.000 0.444 131 Q N -0.940 118.839 119.800 -0.034 0.000 2.135 131 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 131 Q C 2.153 178.125 176.000 -0.047 0.000 0.981 131 Q CA 1.896 57.677 55.803 -0.037 0.000 0.856 131 Q CB -0.426 28.300 28.738 -0.020 0.000 0.902 131 Q HN 0.681 nan 8.270 nan 0.000 0.425 132 T N 1.060 115.588 114.554 -0.044 0.000 2.684 132 T HA -0.149 4.201 4.350 0.000 0.000 0.267 132 T C 1.536 176.207 174.700 -0.049 0.000 1.036 132 T CA 1.272 63.343 62.100 -0.048 0.000 1.148 132 T CB -0.112 68.729 68.868 -0.045 0.000 0.863 132 T HN 0.248 nan 8.240 nan 0.000 0.436 133 E N 1.192 121.365 120.200 -0.046 0.000 2.106 133 E HA 0.031 4.381 4.350 0.000 0.000 0.192 133 E C 2.545 179.110 176.600 -0.057 0.000 0.984 133 E CA 1.020 57.392 56.400 -0.047 0.000 0.806 133 E CB -0.575 29.100 29.700 -0.043 0.000 0.750 133 E HN 0.510 nan 8.360 nan 0.000 0.458 134 A N 1.328 124.109 122.820 -0.065 0.000 1.902 134 A HA -0.129 4.191 4.320 0.000 0.000 0.217 134 A C 2.402 179.938 177.584 -0.080 0.000 1.181 134 A CA 1.052 53.039 52.037 -0.084 0.000 0.623 134 A CB -0.737 18.205 19.000 -0.097 0.000 0.818 134 A HN 0.172 nan 8.150 nan 0.000 0.443 135 L N -0.898 120.283 121.223 -0.070 0.000 2.046 135 L HA -0.222 4.118 4.340 0.000 0.000 0.208 135 L C 2.593 179.425 176.870 -0.063 0.000 1.077 135 L CA 1.873 56.672 54.840 -0.069 0.000 0.747 135 L CB -0.378 41.639 42.059 -0.069 0.000 0.896 135 L HN 0.322 nan 8.230 nan 0.000 0.432 136 K N -0.467 119.899 120.400 -0.057 0.000 2.097 136 K HA -0.137 4.184 4.320 0.000 0.000 0.206 136 K C 1.604 178.174 176.600 -0.048 0.000 1.049 136 K CA 1.006 57.264 56.287 -0.049 0.000 0.933 136 K CB 0.085 32.559 32.500 -0.044 0.000 0.717 136 K HN 0.120 nan 8.250 nan 0.000 0.442 137 E N -0.855 119.313 120.200 -0.053 0.000 2.463 137 E HA 0.100 4.450 4.350 0.000 0.000 0.193 137 E C 0.682 177.247 176.600 -0.058 0.000 1.041 137 E CA 0.367 56.736 56.400 -0.052 0.000 0.879 137 E CB 0.961 30.630 29.700 -0.052 0.000 0.997 137 E HN 0.415 nan 8.360 nan 0.000 0.478 138 G N 2.083 110.844 108.800 -0.064 0.000 2.136 138 G HA2 -0.384 3.576 3.960 0.000 0.000 0.242 138 G HA3 -0.384 3.576 3.960 0.000 0.000 0.242 138 G C 1.133 175.984 174.900 -0.083 0.000 0.989 138 G CA 0.552 45.612 45.100 -0.067 0.000 0.682 138 G HN 0.288 nan 8.290 nan 0.000 0.522 139 R N -0.199 120.238 120.500 -0.105 0.000 2.083 139 R HA 0.070 4.410 4.340 0.000 0.000 0.237 139 R C 1.813 178.007 176.300 -0.176 0.000 1.137 139 R CA 1.777 57.781 56.100 -0.160 0.000 0.951 139 R CB -0.249 29.940 30.300 -0.185 0.000 0.851 139 R HN 0.811 nan 8.270 nan 0.000 0.434 140 I N -3.416 117.081 120.570 -0.121 0.000 3.108 140 I HA 0.321 4.491 4.170 0.000 0.000 0.312 140 I C -0.350 175.733 176.117 -0.057 0.000 1.095 140 I CA -0.847 60.414 61.300 -0.064 0.000 1.000 140 I CB 2.278 40.258 38.000 -0.034 0.000 1.229 140 I HN -0.238 nan 8.210 nan 0.000 0.454 141 D N 1.729 122.102 120.400 -0.044 0.000 2.455 141 D HA 0.345 4.985 4.640 0.000 0.000 0.228 141 D C 0.328 176.559 176.300 -0.116 0.000 1.070 141 D CA 0.478 54.434 54.000 -0.073 0.000 0.881 141 D CB 1.475 42.239 40.800 -0.059 0.000 1.087 141 D HN 0.663 nan 8.370 nan 0.000 0.498 142 A N 0.349 123.091 122.820 -0.129 0.000 2.486 142 A HA 0.664 4.984 4.320 0.000 0.000 0.300 142 A C -0.423 177.018 177.584 -0.238 0.000 1.048 142 A CA -0.476 51.421 52.037 -0.234 0.000 0.696 142 A CB 2.119 20.908 19.000 -0.351 0.000 1.278 142 A HN 0.015 nan 8.150 nan 0.000 0.405 143 G N 0.398 109.034 108.800 -0.274 0.000 2.557 143 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 143 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 143 G C -1.259 173.507 174.900 -0.223 0.000 1.328 143 G CA -0.355 44.647 45.100 -0.163 0.000 0.945 143 G HN 0.373 nan 8.290 nan 0.000 0.494 144 F N 2.299 122.321 119.950 0.120 0.000 2.350 144 F HA 0.614 5.141 4.527 0.000 0.000 0.365 144 F C 0.960 176.843 175.800 0.139 0.000 1.122 144 F CA -0.348 57.731 58.000 0.131 0.000 1.139 144 F CB 1.875 40.960 39.000 0.142 0.000 1.220 144 F HN 0.586 nan 8.300 nan 0.000 0.499 145 G N 2.440 111.423 108.800 0.305 0.000 3.042 145 G HA2 0.539 4.499 3.960 0.000 0.000 0.278 145 G HA3 0.539 4.499 3.960 0.000 0.000 0.278 145 G C 0.225 175.297 174.900 0.288 0.000 1.371 145 G CA -0.713 44.528 45.100 0.235 0.000 1.009 145 G HN 0.384 nan 8.290 nan 0.000 0.523 146 R N -1.114 119.526 120.500 0.234 0.000 2.509 146 R HA 0.298 4.638 4.340 0.000 0.000 0.297 146 R C -0.083 176.385 176.300 0.280 0.000 0.951 146 R CA -0.074 56.163 56.100 0.228 0.000 1.103 146 R CB 0.403 30.751 30.300 0.080 0.000 1.283 146 R HN 0.271 nan 8.270 nan 0.000 0.534 147 L N 1.047 122.389 121.223 0.199 0.000 2.334 147 L HA 0.430 4.770 4.340 0.000 0.000 0.276 147 L C 0.125 176.878 176.870 -0.195 0.000 1.014 147 L CA -0.680 54.206 54.840 0.076 0.000 0.815 147 L CB 2.303 44.381 42.059 0.032 0.000 1.268 147 L HN -0.259 nan 8.230 nan 0.000 0.428 148 K N 5.074 125.331 120.400 -0.238 0.000 2.290 148 K HA 0.414 4.734 4.320 0.000 0.000 0.250 148 K C -0.904 175.574 176.600 -0.203 0.000 1.092 148 K CA -0.310 55.710 56.287 -0.444 0.000 1.006 148 K CB 0.066 32.404 32.500 -0.270 0.000 1.549 148 K HN 0.520 nan 8.250 nan 0.000 0.436 149 I N 0.522 120.980 120.570 -0.188 0.000 2.420 149 I HA 0.324 4.494 4.170 0.000 0.000 0.282 149 I C -0.483 175.577 176.117 -0.095 0.000 1.019 149 I CA -0.846 60.392 61.300 -0.102 0.000 1.130 149 I CB 1.812 39.772 38.000 -0.067 0.000 1.262 149 I HN 0.112 nan 8.210 nan 0.000 0.454 150 S N 4.820 120.476 115.700 -0.074 0.000 2.565 150 S HA 0.272 4.742 4.470 0.000 0.000 0.276 150 S C -0.345 174.226 174.600 -0.048 0.000 1.326 150 S CA -0.129 58.033 58.200 -0.063 0.000 1.045 150 S CB 0.663 63.834 63.200 -0.047 0.000 0.918 150 S HN 0.759 nan 8.310 nan 0.000 0.505 151 D N 1.798 122.170 120.400 -0.047 0.000 2.966 151 D HA 0.275 4.915 4.640 0.000 0.000 0.222 151 D C -2.309 173.970 176.300 -0.035 0.000 1.292 151 D CA -1.717 52.260 54.000 -0.038 0.000 0.907 151 D CB 2.064 42.839 40.800 -0.041 0.000 1.621 151 D HN 0.081 nan 8.370 nan 0.000 0.557 152 P HA -0.027 nan 4.420 nan 0.000 0.219 152 P C 0.884 178.169 177.300 -0.025 0.000 1.146 152 P CA 0.839 63.925 63.100 -0.023 0.000 0.808 152 P CB 0.255 31.944 31.700 -0.019 0.000 0.779 153 A N -1.521 121.282 122.820 -0.029 0.000 2.238 153 A HA 0.085 4.405 4.320 0.000 0.000 0.208 153 A C 0.909 178.471 177.584 -0.037 0.000 1.177 153 A CA 0.597 52.615 52.037 -0.031 0.000 0.804 153 A CB -0.447 18.534 19.000 -0.031 0.000 0.823 153 A HN 0.051 nan 8.150 nan 0.000 0.482 154 I N 0.157 120.703 120.570 -0.040 0.000 2.646 154 I HA 0.347 4.517 4.170 0.000 0.000 0.299 154 I C -0.298 175.794 176.117 -0.043 0.000 1.036 154 I CA -0.666 60.606 61.300 -0.047 0.000 1.074 154 I CB 1.985 39.952 38.000 -0.055 0.000 1.258 154 I HN 0.337 nan 8.210 nan 0.000 0.430 155 K N 5.022 125.397 120.400 -0.041 0.000 2.385 155 K HA 0.847 5.167 4.320 0.000 0.000 0.248 155 K C -0.841 175.738 176.600 -0.034 0.000 0.955 155 K CA -0.991 55.276 56.287 -0.032 0.000 0.816 155 K CB 3.074 35.563 32.500 -0.018 0.000 1.250 155 K HN 0.714 nan 8.250 nan 0.000 0.434 156 R N 0.344 120.828 120.500 -0.026 0.000 2.771 156 R HA 0.500 4.840 4.340 0.000 0.000 0.274 156 R C -1.458 174.866 176.300 0.039 0.000 0.987 156 R CA -0.631 55.467 56.100 -0.004 0.000 0.908 156 R CB 2.315 32.587 30.300 -0.048 0.000 1.213 156 R HN 0.617 nan 8.270 nan 0.000 0.468 157 T N 3.019 117.612 114.554 0.065 0.000 2.848 157 T HA 0.262 4.612 4.350 0.000 0.000 0.285 157 T C -0.883 173.938 174.700 0.201 0.000 0.995 157 T CA -0.669 61.464 62.100 0.055 0.000 0.970 157 T CB 1.328 70.082 68.868 -0.190 0.000 0.976 157 T HN 0.517 nan 8.240 nan 0.000 0.441 158 L N 4.720 126.091 121.223 0.246 0.000 2.418 158 L HA 0.311 4.652 4.340 0.000 0.000 0.274 158 L C 0.725 177.726 176.870 0.219 0.000 1.135 158 L CA 0.299 55.191 54.840 0.087 0.000 0.870 158 L CB -0.136 41.939 42.059 0.028 0.000 1.154 158 L HN 0.736 nan 8.230 nan 0.000 0.462 159 L N 4.793 126.122 121.223 0.177 0.000 2.071 159 L HA 0.168 4.509 4.340 0.000 0.000 0.201 159 L C 0.932 178.010 176.870 0.346 0.000 1.076 159 L CA 0.738 55.848 54.840 0.450 0.000 0.755 159 L CB -0.263 42.005 42.059 0.347 0.000 0.915 159 L HN 0.794 nan 8.230 nan 0.000 0.445 160 R N -0.984 119.552 120.500 0.060 0.000 2.712 160 R HA 0.286 4.626 4.340 0.000 0.000 0.272 160 R C -1.575 174.603 176.300 -0.204 0.000 1.032 160 R CA -0.729 55.269 56.100 -0.170 0.000 0.874 160 R CB 0.906 30.939 30.300 -0.445 0.000 1.256 160 R HN -0.091 nan 8.270 nan 0.000 0.468 161 N N 0.483 119.049 118.700 -0.223 0.000 2.425 161 N HA 0.116 4.856 4.740 0.000 0.000 0.268 161 N C -1.353 174.055 175.510 -0.170 0.000 0.991 161 N CA -0.644 52.310 53.050 -0.159 0.000 0.931 161 N CB 1.824 40.248 38.487 -0.106 0.000 1.130 161 N HN 0.456 nan 8.380 nan 0.000 0.493 162 E N 2.194 122.324 120.200 -0.116 0.000 2.283 162 E HA 0.152 4.502 4.350 0.000 0.000 0.278 162 E C -0.260 176.321 176.600 -0.032 0.000 1.027 162 E CA -0.835 55.511 56.400 -0.090 0.000 0.843 162 E CB 0.676 30.339 29.700 -0.061 0.000 1.062 162 E HN 0.280 nan 8.360 nan 0.000 0.401 163 R N 2.949 123.430 120.500 -0.031 0.000 2.643 163 R HA 0.218 4.559 4.340 0.000 0.000 0.270 163 R C -0.061 176.260 176.300 0.035 0.000 1.061 163 R CA -0.066 56.033 56.100 -0.002 0.000 1.107 163 R CB 0.026 30.319 30.300 -0.013 0.000 0.999 163 R HN 0.545 nan 8.270 nan 0.000 0.460 164 L N 2.549 123.808 121.223 0.060 0.000 2.399 164 L HA 0.489 4.829 4.340 0.000 0.000 0.265 164 L C 0.607 177.522 176.870 0.075 0.000 1.089 164 L CA -0.323 54.579 54.840 0.104 0.000 0.802 164 L CB 0.783 42.919 42.059 0.128 0.000 1.180 164 L HN 0.322 nan 8.230 nan 0.000 0.454 165 M N 0.890 120.559 119.600 0.116 0.000 2.631 165 M HA 0.472 4.952 4.480 0.000 0.000 0.288 165 M C -1.298 175.091 176.300 0.148 0.000 1.260 165 M CA -0.896 54.473 55.300 0.115 0.000 0.842 165 M CB 2.725 35.407 32.600 0.137 0.000 1.743 165 M HN 0.109 nan 8.290 nan 0.000 0.461 166 V N 1.491 121.473 119.914 0.114 0.000 2.347 166 V HA 0.573 4.693 4.120 0.000 0.000 0.280 166 V C 0.032 176.156 176.094 0.050 0.000 1.021 166 V CA -0.925 61.425 62.300 0.084 0.000 0.847 166 V CB 0.910 32.751 31.823 0.031 0.000 0.990 166 V HN 0.882 nan 8.190 nan 0.000 0.444 167 A N 5.626 128.464 122.820 0.030 0.000 2.354 167 A HA 0.718 5.038 4.320 0.000 0.000 0.281 167 A C -0.047 177.435 177.584 -0.170 0.000 1.174 167 A CA -0.216 51.720 52.037 -0.168 0.000 0.828 167 A CB 0.423 19.338 19.000 -0.142 0.000 1.099 167 A HN 1.444 nan 8.150 nan 0.000 0.516 168 V N 0.710 120.490 119.914 -0.224 0.000 3.130 168 V HA 0.513 4.633 4.120 0.000 0.000 0.310 168 V C 0.031 176.047 176.094 -0.129 0.000 1.158 168 V CA -1.055 61.136 62.300 -0.181 0.000 1.029 168 V CB 1.481 33.184 31.823 -0.200 0.000 1.057 168 V HN 0.905 nan 8.190 nan 0.000 0.436 169 H N 1.502 120.509 119.070 -0.106 0.000 2.732 169 H HA 0.411 4.967 4.556 0.000 0.000 0.351 169 H C 1.229 176.533 175.328 -0.040 0.000 1.090 169 H CA 0.643 56.652 56.048 -0.064 0.000 1.431 169 H CB 2.161 31.920 29.762 -0.004 0.000 1.447 169 H HN 1.043 nan 8.280 nan 0.000 0.582 170 A N 3.271 125.896 122.820 -0.324 0.000 2.070 170 A HA -0.163 4.157 4.320 0.000 0.000 0.220 170 A C 2.255 179.848 177.584 0.016 0.000 1.159 170 A CA 1.515 53.451 52.037 -0.168 0.000 0.656 170 A CB -0.459 18.365 19.000 -0.293 0.000 0.800 170 A HN 0.720 nan 8.150 nan 0.000 0.453 171 S N -1.216 114.611 115.700 0.212 0.000 2.603 171 S HA -0.015 4.455 4.470 0.000 0.000 0.220 171 S C 0.741 175.416 174.600 0.126 0.000 0.967 171 S CA -0.265 58.038 58.200 0.173 0.000 0.920 171 S CB -0.555 62.764 63.200 0.198 0.000 0.773 171 S HN 0.618 nan 8.310 nan 0.000 0.529 172 H N 2.678 121.794 119.070 0.076 0.000 2.683 172 H HA 0.220 4.776 4.556 0.000 0.000 0.339 172 H C -1.812 173.527 175.328 0.018 0.000 1.081 172 H CA -1.376 54.696 56.048 0.039 0.000 1.432 172 H CB 1.450 31.237 29.762 0.042 0.000 1.462 172 H HN 0.036 nan 8.280 nan 0.000 0.557 173 P HA -0.221 nan 4.420 nan 0.000 0.217 173 P C 1.852 179.212 177.300 0.100 0.000 1.158 173 P CA 1.313 64.387 63.100 -0.044 0.000 0.887 173 P CB 0.156 31.776 31.700 -0.134 0.000 0.792 174 L N -1.298 120.096 121.223 0.284 0.000 2.129 174 L HA -0.229 4.111 4.340 0.000 0.000 0.212 174 L C 2.199 179.134 176.870 0.107 0.000 1.087 174 L CA 1.461 56.419 54.840 0.198 0.000 0.757 174 L CB -1.018 41.156 42.059 0.193 0.000 0.896 174 L HN 0.045 nan 8.230 nan 0.000 0.434 175 N N 0.067 118.835 118.700 0.113 0.000 2.453 175 N HA -0.168 4.572 4.740 0.000 0.000 0.183 175 N C 1.751 177.277 175.510 0.027 0.000 1.041 175 N CA 0.869 53.947 53.050 0.046 0.000 0.900 175 N CB 0.046 38.553 38.487 0.033 0.000 0.961 175 N HN 0.397 nan 8.380 nan 0.000 0.443 176 Q N -1.139 118.681 119.800 0.033 0.000 2.364 176 Q HA 0.002 4.342 4.340 0.000 0.000 0.207 176 Q C 0.468 176.477 176.000 0.016 0.000 0.970 176 Q CA 0.655 56.469 55.803 0.019 0.000 0.888 176 Q CB 0.127 28.875 28.738 0.016 0.000 0.951 176 Q HN 0.416 nan 8.270 nan 0.000 0.469 177 M N -0.205 119.407 119.600 0.021 0.000 2.475 177 M HA 0.093 4.573 4.480 0.000 0.000 0.261 177 M C 1.278 177.581 176.300 0.005 0.000 1.177 177 M CA 0.250 55.557 55.300 0.012 0.000 0.979 177 M CB 0.014 32.623 32.600 0.016 0.000 1.482 177 M HN 0.067 nan 8.290 nan 0.000 0.484 178 K N 1.230 121.634 120.400 0.007 0.000 2.074 178 K HA -0.198 4.122 4.320 0.000 0.000 0.209 178 K C 0.585 177.186 176.600 0.002 0.000 1.048 178 K CA 1.611 57.902 56.287 0.006 0.000 0.926 178 K CB 0.276 32.778 32.500 0.003 0.000 0.713 178 K HN 0.246 nan 8.250 nan 0.000 0.444 179 D N -0.187 120.212 120.400 -0.001 0.000 2.347 179 D HA -0.024 4.617 4.640 0.000 0.000 0.213 179 D C 1.173 177.468 176.300 -0.008 0.000 0.985 179 D CA 0.788 54.786 54.000 -0.004 0.000 0.879 179 D CB 0.393 41.192 40.800 -0.003 0.000 0.919 179 D HN 0.319 nan 8.370 nan 0.000 0.526 180 K N -0.439 119.954 120.400 -0.012 0.000 2.424 180 K HA 0.360 4.680 4.320 0.000 0.000 0.198 180 K C 1.004 177.579 176.600 -0.042 0.000 1.190 180 K CA 0.407 56.683 56.287 -0.019 0.000 0.935 180 K CB 1.636 34.131 32.500 -0.009 0.000 1.087 180 K HN 0.065 nan 8.250 nan 0.000 0.524 181 G N 1.729 110.502 108.800 -0.046 0.000 2.707 181 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 181 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 181 G C -0.511 174.316 174.900 -0.123 0.000 1.315 181 G CA -0.485 44.564 45.100 -0.084 0.000 0.832 181 G HN 0.302 nan 8.290 nan 0.000 0.573 182 V N -2.815 116.998 119.914 -0.168 0.000 3.156 182 V HA 0.988 5.108 4.120 0.000 0.000 0.310 182 V C -0.065 175.839 176.094 -0.317 0.000 1.234 182 V CA -1.051 61.151 62.300 -0.163 0.000 1.065 182 V CB 1.714 33.523 31.823 -0.023 0.000 1.088 182 V HN 1.301 nan 8.190 nan 0.000 0.451 183 H N -0.446 118.619 119.070 -0.009 0.000 2.710 183 H HA 0.668 5.224 4.556 0.000 0.000 0.361 183 H C 0.772 176.085 175.328 -0.025 0.000 1.175 183 H CA -0.437 55.588 56.048 -0.037 0.000 1.206 183 H CB 1.799 31.532 29.762 -0.048 0.000 1.750 183 H HN 0.594 nan 8.280 nan 0.000 0.553 184 L N 0.561 121.816 121.223 0.054 0.000 2.051 184 L HA -0.270 4.070 4.340 0.000 0.000 0.214 184 L C 2.101 179.088 176.870 0.195 0.000 1.076 184 L CA 1.635 56.472 54.840 -0.005 0.000 0.758 184 L CB -0.419 41.480 42.059 -0.266 0.000 0.890 184 L HN 0.733 nan 8.230 nan 0.000 0.433 185 N N -1.052 117.733 118.700 0.142 0.000 2.520 185 N HA -0.202 4.538 4.740 0.000 0.000 0.185 185 N C 1.029 176.618 175.510 0.132 0.000 1.068 185 N CA 1.315 54.450 53.050 0.143 0.000 0.911 185 N CB -0.605 37.924 38.487 0.069 0.000 0.961 185 N HN 0.357 nan 8.380 nan 0.000 0.446 186 D N 0.358 120.841 120.400 0.138 0.000 2.348 186 D HA 0.031 4.671 4.640 0.000 0.000 0.216 186 D C 1.355 177.732 176.300 0.127 0.000 0.970 186 D CA 0.441 54.513 54.000 0.120 0.000 0.889 186 D CB 0.297 41.166 40.800 0.115 0.000 0.912 186 D HN 0.432 nan 8.370 nan 0.000 0.524 187 L N 0.060 121.384 121.223 0.168 0.000 2.693 187 L HA 0.290 4.630 4.340 0.000 0.000 0.235 187 L C 2.042 178.971 176.870 0.100 0.000 1.127 187 L CA -0.114 54.822 54.840 0.160 0.000 0.914 187 L CB 0.500 42.705 42.059 0.243 0.000 1.193 187 L HN -0.123 nan 8.230 nan 0.000 0.502 188 I N 0.705 121.328 120.570 0.088 0.000 2.454 188 I HA -0.235 3.935 4.170 0.000 0.000 0.254 188 I C 1.352 177.447 176.117 -0.037 0.000 1.156 188 I CA 1.545 62.838 61.300 -0.012 0.000 1.433 188 I CB 0.333 38.352 38.000 0.031 0.000 1.082 188 I HN 0.239 nan 8.210 nan 0.000 0.432 189 D N 0.372 120.776 120.400 0.007 0.000 2.424 189 D HA 0.072 4.712 4.640 0.000 0.000 0.220 189 D C 0.029 176.341 176.300 0.021 0.000 1.150 189 D CA 0.076 54.079 54.000 0.005 0.000 0.831 189 D CB 0.276 41.086 40.800 0.016 0.000 0.981 189 D HN 0.211 nan 8.370 nan 0.000 0.500 190 E N 0.208 120.424 120.200 0.027 0.000 2.222 190 E HA 0.251 4.601 4.350 0.000 0.000 0.272 190 E C -0.116 176.493 176.600 0.014 0.000 0.982 190 E CA -0.567 55.863 56.400 0.049 0.000 0.842 190 E CB 1.335 31.076 29.700 0.069 0.000 1.144 190 E HN 0.043 nan 8.360 nan 0.000 0.397 191 K N 1.839 122.255 120.400 0.026 0.000 2.315 191 K HA 0.260 4.580 4.320 0.000 0.000 0.291 191 K C -0.072 176.534 176.600 0.010 0.000 1.074 191 K CA 0.132 56.426 56.287 0.012 0.000 0.936 191 K CB 0.017 32.529 32.500 0.021 0.000 1.049 191 K HN 0.260 nan 8.250 nan 0.000 0.471 192 I N 4.728 125.297 120.570 -0.002 0.000 2.331 192 I HA 0.157 4.327 4.170 0.000 0.000 0.292 192 I C -0.081 176.061 176.117 0.042 0.000 0.998 192 I CA -0.759 60.552 61.300 0.018 0.000 1.267 192 I CB 0.917 38.912 38.000 -0.009 0.000 1.386 192 I HN 0.332 nan 8.210 nan 0.000 0.476 193 L N 7.472 128.745 121.223 0.083 0.000 2.261 193 L HA 0.426 4.766 4.340 0.000 0.000 0.289 193 L C -0.185 176.804 176.870 0.199 0.000 1.059 193 L CA -0.298 54.616 54.840 0.123 0.000 0.816 193 L CB 0.489 42.621 42.059 0.122 0.000 1.191 193 L HN 0.428 nan 8.230 nan 0.000 0.431 194 L N 4.322 125.640 121.223 0.158 0.000 2.399 194 L HA 0.586 4.926 4.340 0.000 0.000 0.265 194 L C -0.538 176.504 176.870 0.287 0.000 1.089 194 L CA -0.717 54.211 54.840 0.147 0.000 0.802 194 L CB 1.200 43.280 42.059 0.035 0.000 1.180 194 L HN 0.487 nan 8.230 nan 0.000 0.454 195 Y N 0.177 120.581 120.300 0.175 0.000 2.741 195 Y HA 0.632 5.182 4.550 0.000 0.000 0.339 195 Y C -3.186 172.889 175.900 0.292 0.000 1.226 195 Y CA -2.238 55.982 58.100 0.199 0.000 1.072 195 Y CB 0.643 39.218 38.460 0.191 0.000 1.331 195 Y HN 0.258 nan 8.280 nan 0.000 0.453 196 P HA 0.265 nan 4.420 nan 0.000 0.279 196 P C -0.739 176.679 177.300 0.197 0.000 1.276 196 P CA -0.448 62.856 63.100 0.341 0.000 0.801 196 P CB 1.389 33.262 31.700 0.288 0.000 1.127 197 S N 0.032 115.828 115.700 0.160 0.000 2.416 197 S HA 0.422 4.892 4.470 0.000 0.000 0.302 197 S C 0.275 174.929 174.600 0.091 0.000 1.120 197 S CA -0.053 58.211 58.200 0.107 0.000 1.067 197 S CB -1.029 62.224 63.200 0.088 0.000 1.057 197 S HN 0.621 nan 8.310 nan 0.000 0.518 198 S N 3.353 119.101 115.700 0.079 0.000 2.636 198 S HA 0.652 5.122 4.470 0.000 0.000 0.268 198 S C -3.423 171.207 174.600 0.052 0.000 1.159 198 S CA -1.523 56.715 58.200 0.064 0.000 0.815 198 S CB 0.429 63.673 63.200 0.074 0.000 1.130 198 S HN 0.323 nan 8.310 nan 0.000 0.471 199 P HA 0.256 nan 4.420 nan 0.000 0.266 199 P C -0.971 176.351 177.300 0.037 0.000 1.195 199 P CA -0.042 63.077 63.100 0.032 0.000 0.768 199 P CB 0.178 31.892 31.700 0.023 0.000 0.838 200 K N 3.048 123.467 120.400 0.032 0.000 2.098 200 K HA 0.416 4.736 4.320 0.000 0.000 0.261 200 K C -1.700 174.916 176.600 0.028 0.000 0.987 200 K CA -1.558 54.749 56.287 0.034 0.000 0.916 200 K CB 0.047 32.564 32.500 0.029 0.000 1.039 200 K HN 0.471 nan 8.250 nan 0.000 0.455 201 P HA 0.136 nan 4.420 nan 0.000 0.274 201 P C -1.194 176.144 177.300 0.062 0.000 1.231 201 P CA -0.335 62.793 63.100 0.047 0.000 0.790 201 P CB 0.636 32.366 31.700 0.050 0.000 0.951 202 N N -0.244 118.504 118.700 0.080 0.000 3.526 202 N HA 0.081 4.821 4.740 0.000 0.000 0.328 202 N C 0.167 175.767 175.510 0.149 0.000 1.601 202 N CA -0.804 52.310 53.050 0.106 0.000 0.834 202 N CB -0.431 38.115 38.487 0.097 0.000 1.983 202 N HN 0.180 nan 8.380 nan 0.000 0.579 203 F N 0.556 120.490 119.950 -0.027 0.000 2.216 203 F HA -0.001 4.526 4.527 0.000 0.000 0.300 203 F C 2.431 178.215 175.800 -0.026 0.000 1.085 203 F CA 1.971 59.931 58.000 -0.067 0.000 1.326 203 F CB -0.406 38.462 39.000 -0.219 0.000 1.027 203 F HN 0.557 nan 8.300 nan 0.000 0.497 204 S N -0.594 115.035 115.700 -0.118 0.000 2.348 204 S HA -0.216 4.254 4.470 0.000 0.000 0.221 204 S C 2.278 176.812 174.600 -0.110 0.000 1.033 204 S CA 2.392 60.492 58.200 -0.167 0.000 1.010 204 S CB -0.946 62.230 63.200 -0.042 0.000 0.891 204 S HN 0.640 nan 8.310 nan 0.000 0.442 205 T N -1.278 113.260 114.554 -0.026 0.000 2.788 205 T HA -0.167 4.183 4.350 0.000 0.000 0.268 205 T C 1.750 176.449 174.700 -0.003 0.000 1.044 205 T CA 1.877 63.975 62.100 -0.003 0.000 1.139 205 T CB -1.076 67.807 68.868 0.025 0.000 0.867 205 T HN 0.717 nan 8.240 nan 0.000 0.454 206 H N 1.221 120.240 119.070 -0.085 0.000 2.289 206 H HA -0.046 4.510 4.556 0.000 0.000 0.296 206 H C 2.073 177.315 175.328 -0.143 0.000 1.091 206 H CA 2.152 58.152 56.048 -0.081 0.000 1.274 206 H CB -0.669 29.076 29.762 -0.029 0.000 1.364 206 H HN 0.210 nan 8.280 nan 0.000 0.490 207 V N 0.434 120.182 119.914 -0.275 0.000 2.295 207 V HA -0.275 3.845 4.120 0.000 0.000 0.246 207 V C 2.505 178.584 176.094 -0.025 0.000 1.049 207 V CA 1.912 64.050 62.300 -0.270 0.000 1.024 207 V CB -0.458 31.151 31.823 -0.358 0.000 0.648 207 V HN 0.510 nan 8.190 nan 0.000 0.447 208 M N -0.066 119.544 119.600 0.017 0.000 2.229 208 M HA -0.109 4.371 4.480 0.000 0.000 0.264 208 M C 2.010 178.354 176.300 0.074 0.000 1.063 208 M CA 1.367 56.733 55.300 0.111 0.000 1.114 208 M CB -1.483 31.128 32.600 0.017 0.000 1.387 208 M HN 0.403 nan 8.290 nan 0.000 0.420 209 N N 0.868 119.551 118.700 -0.028 0.000 2.188 209 N HA -0.037 4.703 4.740 0.000 0.000 0.184 209 N C 1.808 177.264 175.510 -0.089 0.000 1.018 209 N CA 1.136 54.150 53.050 -0.059 0.000 0.858 209 N CB -0.317 38.118 38.487 -0.085 0.000 0.989 209 N HN 0.377 nan 8.380 nan 0.000 0.426 210 I N -0.026 120.449 120.570 -0.158 0.000 2.226 210 I HA -0.251 3.919 4.170 0.000 0.000 0.245 210 I C 1.673 177.747 176.117 -0.071 0.000 1.100 210 I CA 0.921 62.119 61.300 -0.170 0.000 1.374 210 I CB -0.229 37.604 38.000 -0.279 0.000 1.057 210 I HN -0.048 nan 8.210 nan 0.000 0.413 211 F N 0.871 120.806 119.950 -0.024 0.000 2.095 211 F HA -0.241 4.286 4.527 0.000 0.000 0.298 211 F C 2.814 178.616 175.800 0.002 0.000 1.104 211 F CA 1.787 59.798 58.000 0.018 0.000 1.232 211 F CB -0.790 38.202 39.000 -0.013 0.000 0.987 211 F HN -0.045 nan 8.300 nan 0.000 0.475 212 S N -0.457 115.334 115.700 0.151 0.000 2.399 212 S HA -0.188 4.282 4.470 0.000 0.000 0.231 212 S C 1.477 176.050 174.600 -0.044 0.000 1.022 212 S CA 1.311 59.539 58.200 0.047 0.000 0.983 212 S CB -0.445 62.764 63.200 0.014 0.000 0.803 212 S HN 0.329 nan 8.310 nan 0.000 0.480 213 D N 0.764 121.077 120.400 -0.146 0.000 2.315 213 D HA -0.089 4.551 4.640 0.000 0.000 0.211 213 D C 0.795 176.738 176.300 -0.595 0.000 0.977 213 D CA 1.013 54.792 54.000 -0.368 0.000 0.894 213 D CB -0.141 40.365 40.800 -0.490 0.000 0.910 213 D HN 0.527 nan 8.370 nan 0.000 0.490 214 H N -1.642 117.434 119.070 0.011 0.000 2.567 214 H HA 0.343 4.899 4.556 0.000 0.000 0.267 214 H C 1.181 176.528 175.328 0.032 0.000 1.148 214 H CA 0.301 56.357 56.048 0.013 0.000 1.031 214 H CB 0.619 30.382 29.762 0.002 0.000 1.691 214 H HN 0.035 nan 8.280 nan 0.000 0.588 215 G N 1.727 110.575 108.800 0.080 0.000 2.249 215 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 215 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 215 G C -0.010 174.944 174.900 0.089 0.000 1.036 215 G CA 0.166 45.305 45.100 0.065 0.000 0.824 215 G HN 0.316 nan 8.290 nan 0.000 0.504 216 L N 0.458 121.766 121.223 0.142 0.000 2.307 216 L HA 0.585 4.925 4.340 0.000 0.000 0.284 216 L C 0.196 177.116 176.870 0.083 0.000 1.023 216 L CA -0.827 54.108 54.840 0.159 0.000 0.810 216 L CB 1.489 43.752 42.059 0.339 0.000 1.231 216 L HN 0.335 nan 8.230 nan 0.000 0.423 217 E N 2.957 123.149 120.200 -0.013 0.000 2.675 217 E HA 0.357 4.707 4.350 0.000 0.000 0.236 217 E C -2.795 173.707 176.600 -0.164 0.000 1.059 217 E CA -2.127 54.221 56.400 -0.087 0.000 0.775 217 E CB 0.993 30.666 29.700 -0.046 0.000 1.356 217 E HN 0.214 nan 8.360 nan 0.000 0.403 218 P HA -0.045 nan 4.420 nan 0.000 0.260 218 P C 1.079 178.265 177.300 -0.190 0.000 1.185 218 P CA 0.453 63.352 63.100 -0.336 0.000 0.763 218 P CB 0.773 32.119 31.700 -0.590 0.000 0.776 219 T N 0.649 115.130 114.554 -0.122 0.000 2.937 219 T HA 0.004 4.354 4.350 0.000 0.000 0.260 219 T C 0.533 175.193 174.700 -0.067 0.000 1.051 219 T CA 0.677 62.730 62.100 -0.078 0.000 1.141 219 T CB -0.127 68.710 68.868 -0.050 0.000 0.879 219 T HN 0.233 nan 8.240 nan 0.000 0.459 220 K N 1.759 122.117 120.400 -0.069 0.000 2.300 220 K HA 0.473 4.793 4.320 0.000 0.000 0.264 220 K C -1.116 175.452 176.600 -0.053 0.000 1.083 220 K CA -0.435 55.825 56.287 -0.046 0.000 0.958 220 K CB 0.754 33.238 32.500 -0.027 0.000 1.318 220 K HN 0.246 nan 8.250 nan 0.000 0.448 221 I N 2.047 122.589 120.570 -0.045 0.000 2.608 221 I HA 0.319 4.489 4.170 0.000 0.000 0.295 221 I C -0.770 175.341 176.117 -0.010 0.000 1.049 221 I CA -0.853 60.423 61.300 -0.040 0.000 1.063 221 I CB 1.942 39.906 38.000 -0.060 0.000 1.248 221 I HN 0.522 nan 8.210 nan 0.000 0.424 222 N N 3.192 121.898 118.700 0.010 0.000 2.425 222 N HA 0.283 5.023 4.740 0.000 0.000 0.289 222 N C -1.277 174.264 175.510 0.052 0.000 1.074 222 N CA -0.412 52.654 53.050 0.027 0.000 0.905 222 N CB 2.097 40.602 38.487 0.029 0.000 1.586 222 N HN 0.462 nan 8.380 nan 0.000 0.490 223 E N 1.326 121.559 120.200 0.055 0.000 2.227 223 E HA 0.426 4.776 4.350 0.000 0.000 0.282 223 E C -0.372 176.285 176.600 0.096 0.000 1.015 223 E CA -0.777 55.673 56.400 0.084 0.000 0.823 223 E CB 1.360 31.101 29.700 0.068 0.000 1.081 223 E HN 0.421 nan 8.360 nan 0.000 0.396 224 V N 0.592 120.589 119.914 0.139 0.000 3.113 224 V HA 0.428 4.549 4.120 0.000 0.000 0.316 224 V C 1.171 177.353 176.094 0.146 0.000 1.125 224 V CA -0.861 61.511 62.300 0.120 0.000 1.026 224 V CB 1.929 33.811 31.823 0.099 0.000 1.080 224 V HN 0.715 nan 8.190 nan 0.000 0.444 225 R N 0.733 121.296 120.500 0.104 0.000 2.080 225 R HA -0.022 4.318 4.340 0.000 0.000 0.236 225 R C 0.719 177.102 176.300 0.138 0.000 1.137 225 R CA 2.307 58.469 56.100 0.103 0.000 0.943 225 R CB 0.102 30.444 30.300 0.069 0.000 0.846 225 R HN 0.989 nan 8.270 nan 0.000 0.431 226 E N -3.054 117.206 120.200 0.100 0.000 2.449 226 E HA 0.047 4.397 4.350 0.000 0.000 0.278 226 E C 0.296 176.779 176.600 -0.195 0.000 1.059 226 E CA -0.490 55.961 56.400 0.085 0.000 0.854 226 E CB 0.930 30.687 29.700 0.095 0.000 1.465 226 E HN -0.140 nan 8.360 nan 0.000 0.462 227 V N 0.970 120.650 119.914 -0.390 0.000 2.282 227 V HA -0.296 3.824 4.120 0.000 0.000 0.249 227 V C 2.367 178.214 176.094 -0.412 0.000 1.057 227 V CA 2.933 64.737 62.300 -0.826 0.000 1.032 227 V CB -0.609 30.927 31.823 -0.477 0.000 0.645 227 V HN 0.761 nan 8.190 nan 0.000 0.447 228 Q N -0.546 119.142 119.800 -0.187 0.000 2.230 228 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 228 Q C 2.179 178.130 176.000 -0.082 0.000 0.963 228 Q CA 2.047 57.785 55.803 -0.109 0.000 0.866 228 Q CB -0.741 27.979 28.738 -0.030 0.000 0.931 228 Q HN 0.637 nan 8.270 nan 0.000 0.452 229 L N 0.655 121.834 121.223 -0.074 0.000 2.046 229 L HA -0.126 4.214 4.340 0.000 0.000 0.208 229 L C 2.545 179.385 176.870 -0.049 0.000 1.077 229 L CA 1.294 56.111 54.840 -0.038 0.000 0.747 229 L CB -0.490 41.564 42.059 -0.009 0.000 0.896 229 L HN 0.333 nan 8.230 nan 0.000 0.432 230 A N -0.044 122.710 122.820 -0.109 0.000 1.877 230 A HA -0.206 4.114 4.320 0.000 0.000 0.216 230 A C 2.129 179.677 177.584 -0.059 0.000 1.186 230 A CA 1.558 53.550 52.037 -0.075 0.000 0.620 230 A CB -0.735 18.180 19.000 -0.142 0.000 0.822 230 A HN 0.439 nan 8.150 nan 0.000 0.443 231 L N -0.763 120.400 121.223 -0.099 0.000 2.056 231 L HA -0.099 4.241 4.340 0.000 0.000 0.207 231 L C 2.870 179.712 176.870 -0.047 0.000 1.078 231 L CA 1.051 55.846 54.840 -0.076 0.000 0.749 231 L CB -0.987 41.023 42.059 -0.082 0.000 0.901 231 L HN 0.489 nan 8.230 nan 0.000 0.433 232 G N 0.437 109.218 108.800 -0.031 0.000 2.440 232 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 232 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 232 G C 1.632 176.541 174.900 0.014 0.000 1.154 232 G CA 0.725 45.824 45.100 -0.002 0.000 0.767 232 G HN 0.240 nan 8.290 nan 0.000 0.552 233 L N 0.106 121.335 121.223 0.009 0.000 2.093 233 L HA -0.044 4.296 4.340 0.000 0.000 0.208 233 L C 2.975 179.862 176.870 0.029 0.000 1.085 233 L CA 0.226 55.079 54.840 0.021 0.000 0.755 233 L CB -0.425 41.646 42.059 0.020 0.000 0.904 233 L HN 0.088 nan 8.230 nan 0.000 0.435 234 V N 0.265 120.188 119.914 0.015 0.000 2.295 234 V HA -0.289 3.831 4.120 0.000 0.000 0.246 234 V C 2.769 178.912 176.094 0.083 0.000 1.049 234 V CA 1.870 64.181 62.300 0.019 0.000 1.024 234 V CB -0.870 30.931 31.823 -0.036 0.000 0.648 234 V HN 0.483 nan 8.190 nan 0.000 0.447 235 A N -0.200 122.652 122.820 0.053 0.000 2.019 235 A HA -0.068 4.252 4.320 0.000 0.000 0.219 235 A C 2.253 179.972 177.584 0.224 0.000 1.164 235 A CA 1.913 54.010 52.037 0.100 0.000 0.644 235 A CB -0.547 18.470 19.000 0.027 0.000 0.805 235 A HN 0.599 nan 8.150 nan 0.000 0.449 236 A N -2.080 120.818 122.820 0.131 0.000 2.169 236 A HA 0.415 4.735 4.320 0.000 0.000 0.212 236 A C 1.717 179.321 177.584 0.034 0.000 1.153 236 A CA 1.250 53.342 52.037 0.091 0.000 0.756 236 A CB -0.622 18.410 19.000 0.053 0.000 0.813 236 A HN 1.864 nan 8.150 nan 0.000 0.471 237 G N -1.064 107.751 108.800 0.025 0.000 2.131 237 G HA2 -0.170 3.790 3.960 0.000 0.000 0.201 237 G HA3 -0.170 3.790 3.960 0.000 0.000 0.201 237 G C 0.497 175.385 174.900 -0.020 0.000 1.000 237 G CA 0.417 45.469 45.100 -0.080 0.000 0.680 237 G HN 0.347 nan 8.290 nan 0.000 0.514 238 E N -0.164 120.043 120.200 0.012 0.000 2.385 238 E HA 0.361 4.711 4.350 0.000 0.000 0.194 238 E C 1.443 178.056 176.600 0.022 0.000 1.013 238 E CA 1.438 57.847 56.400 0.015 0.000 0.866 238 E CB 0.479 30.191 29.700 0.020 0.000 0.832 238 E HN 1.207 nan 8.360 nan 0.000 0.500 239 G N 0.567 109.382 108.800 0.025 0.000 2.367 239 G HA2 0.221 4.181 3.960 0.000 0.000 0.272 239 G HA3 0.221 4.181 3.960 0.000 0.000 0.272 239 G C -1.284 173.605 174.900 -0.017 0.000 1.271 239 G CA -0.304 44.807 45.100 0.018 0.000 0.893 239 G HN 0.115 nan 8.290 nan 0.000 0.485 240 I N -2.622 117.930 120.570 -0.029 0.000 3.002 240 I HA 0.927 5.097 4.170 0.000 0.000 0.310 240 I C -0.514 175.620 176.117 0.029 0.000 1.087 240 I CA -1.108 60.159 61.300 -0.054 0.000 1.017 240 I CB 2.325 40.248 38.000 -0.128 0.000 1.226 240 I HN 0.746 nan 8.210 nan 0.000 0.443 241 S N 2.727 118.463 115.700 0.061 0.000 2.546 241 S HA 0.690 5.160 4.470 0.000 0.000 0.272 241 S C -1.139 173.586 174.600 0.209 0.000 1.140 241 S CA -0.523 57.777 58.200 0.166 0.000 0.920 241 S CB 1.407 64.732 63.200 0.209 0.000 1.083 241 S HN 0.530 nan 8.310 nan 0.000 0.476 242 L N 4.295 125.671 121.223 0.255 0.000 2.305 242 L HA 0.684 5.024 4.340 0.000 0.000 0.281 242 L C -0.112 177.047 176.870 0.481 0.000 1.085 242 L CA -0.114 54.889 54.840 0.272 0.000 0.813 242 L CB 1.341 43.503 42.059 0.172 0.000 1.157 242 L HN 0.502 nan 8.230 nan 0.000 0.436 243 V N 1.195 121.372 119.914 0.439 0.000 3.049 243 V HA 0.724 4.844 4.120 0.000 0.000 0.309 243 V C -2.791 173.456 176.094 0.255 0.000 1.148 243 V CA -2.546 60.014 62.300 0.432 0.000 0.990 243 V CB 1.956 33.986 31.823 0.345 0.000 1.039 243 V HN 0.459 nan 8.190 nan 0.000 0.430 244 P HA 0.269 nan 4.420 nan 0.000 0.269 244 P C 0.865 178.161 177.300 -0.008 0.000 1.209 244 P CA 0.663 63.779 63.100 0.026 0.000 0.776 244 P CB 1.019 32.679 31.700 -0.066 0.000 0.876 245 A N 2.972 125.782 122.820 -0.017 0.000 1.948 245 A HA -0.224 4.096 4.320 0.000 0.000 0.220 245 A C 2.015 179.518 177.584 -0.136 0.000 1.177 245 A CA 2.442 54.436 52.037 -0.073 0.000 0.636 245 A CB -1.752 17.222 19.000 -0.043 0.000 0.815 245 A HN 0.622 nan 8.150 nan 0.000 0.449 246 S N -1.064 114.589 115.700 -0.079 0.000 2.547 246 S HA -0.078 4.392 4.470 0.000 0.000 0.235 246 S C 1.460 175.992 174.600 -0.115 0.000 0.980 246 S CA 1.371 59.535 58.200 -0.060 0.000 0.941 246 S CB -1.003 62.212 63.200 0.025 0.000 0.763 246 S HN 0.522 nan 8.310 nan 0.000 0.532 247 T N 2.689 117.121 114.554 -0.205 0.000 2.897 247 T HA -0.120 4.230 4.350 0.000 0.000 0.271 247 T C 1.583 175.968 174.700 -0.526 0.000 1.084 247 T CA 1.327 63.213 62.100 -0.357 0.000 1.123 247 T CB -0.419 68.325 68.868 -0.207 0.000 0.865 247 T HN 0.604 nan 8.240 nan 0.000 0.496 248 Q N 0.877 120.274 119.800 -0.672 0.000 2.515 248 Q HA -0.034 4.306 4.340 0.000 0.000 0.215 248 Q C 2.330 178.155 176.000 -0.292 0.000 0.983 248 Q CA 0.700 56.072 55.803 -0.717 0.000 0.905 248 Q CB -0.268 28.135 28.738 -0.558 0.000 0.961 248 Q HN 0.433 nan 8.270 nan 0.000 0.503 249 S N 0.605 116.184 115.700 -0.202 0.000 2.440 249 S HA -0.067 4.403 4.470 0.000 0.000 0.238 249 S C 0.799 175.355 174.600 -0.075 0.000 1.010 249 S CA 0.683 58.839 58.200 -0.073 0.000 0.972 249 S CB -0.014 63.223 63.200 0.062 0.000 0.774 249 S HN 0.297 nan 8.310 nan 0.000 0.501 250 I N 2.345 122.819 120.570 -0.160 0.000 2.312 250 I HA 0.232 4.402 4.170 0.000 0.000 0.290 250 I C -0.370 175.785 176.117 0.062 0.000 1.008 250 I CA -0.391 60.863 61.300 -0.076 0.000 1.226 250 I CB 0.886 38.784 38.000 -0.169 0.000 1.371 250 I HN -0.027 nan 8.210 nan 0.000 0.468 251 Q N 7.504 127.342 119.800 0.064 0.000 2.341 251 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 251 Q C -0.869 175.168 176.000 0.061 0.000 1.013 251 Q CA -0.467 55.393 55.803 0.096 0.000 0.798 251 Q CB 2.842 31.624 28.738 0.072 0.000 1.253 251 Q HN 0.613 nan 8.270 nan 0.000 0.457 252 L N 1.586 122.831 121.223 0.037 0.000 2.322 252 L HA 0.514 4.854 4.340 0.000 0.000 0.269 252 L C 0.076 176.969 176.870 0.038 0.000 1.012 252 L CA -1.201 53.664 54.840 0.041 0.000 0.815 252 L CB 1.074 43.140 42.059 0.011 0.000 1.295 252 L HN 0.460 nan 8.230 nan 0.000 0.438 253 F N 2.994 122.916 119.950 -0.047 0.000 2.571 253 F HA 0.046 4.573 4.527 0.000 0.000 0.384 253 F C 1.029 176.761 175.800 -0.113 0.000 1.058 253 F CA 0.299 58.264 58.000 -0.059 0.000 1.200 253 F CB -0.056 38.925 39.000 -0.031 0.000 1.077 253 F HN 0.602 nan 8.300 nan 0.000 0.558 254 N N 3.109 121.297 118.700 -0.853 0.000 2.782 254 N HA -0.257 4.483 4.740 0.000 0.000 0.251 254 N C -0.964 174.154 175.510 -0.653 0.000 1.101 254 N CA 1.058 53.607 53.050 -0.836 0.000 0.764 254 N CB -1.476 36.454 38.487 -0.928 0.000 1.122 254 N HN 0.574 nan 8.380 nan 0.000 0.561 255 L N -0.161 120.815 121.223 -0.412 0.000 2.307 255 L HA 0.699 5.039 4.340 0.000 0.000 0.284 255 L C 0.104 176.754 176.870 -0.367 0.000 1.023 255 L CA -0.238 54.379 54.840 -0.371 0.000 0.810 255 L CB 1.896 43.773 42.059 -0.303 0.000 1.231 255 L HN 0.035 nan 8.230 nan 0.000 0.423 256 S N 3.216 118.680 115.700 -0.393 0.000 2.568 256 S HA 0.688 5.158 4.470 0.000 0.000 0.293 256 S C -1.538 172.820 174.600 -0.403 0.000 1.089 256 S CA -0.363 57.663 58.200 -0.289 0.000 0.945 256 S CB 0.802 63.905 63.200 -0.161 0.000 1.077 256 S HN 0.454 nan 8.310 nan 0.000 0.485 257 Y N 1.586 121.856 120.300 -0.049 0.000 2.328 257 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 257 Y C -0.183 175.700 175.900 -0.028 0.000 0.960 257 Y CA -0.753 57.327 58.100 -0.034 0.000 1.134 257 Y CB 1.591 40.032 38.460 -0.032 0.000 1.166 257 Y HN 0.315 nan 8.280 nan 0.000 0.464 258 V N 5.960 125.934 119.914 0.100 0.000 2.435 258 V HA 0.426 4.546 4.120 0.000 0.000 0.290 258 V C -2.295 173.824 176.094 0.042 0.000 1.030 258 V CA -2.535 59.794 62.300 0.047 0.000 0.881 258 V CB 1.682 33.514 31.823 0.014 0.000 0.983 258 V HN 0.551 nan 8.190 nan 0.000 0.445 259 P HA 0.194 nan 4.420 nan 0.000 0.271 259 P C -0.889 176.384 177.300 -0.046 0.000 1.218 259 P CA -0.324 62.770 63.100 -0.010 0.000 0.780 259 P CB 0.573 32.258 31.700 -0.026 0.000 0.901 260 L N 3.799 124.992 121.223 -0.049 0.000 2.296 260 L HA 0.271 4.611 4.340 0.000 0.000 0.286 260 L C 0.634 177.431 176.870 -0.122 0.000 1.023 260 L CA -0.004 54.784 54.840 -0.087 0.000 0.812 260 L CB 0.743 42.774 42.059 -0.046 0.000 1.223 260 L HN 0.343 nan 8.230 nan 0.000 0.421 261 L N 1.626 122.709 121.223 -0.234 0.000 2.416 261 L HA 0.149 4.489 4.340 0.000 0.000 0.216 261 L C -0.044 176.789 176.870 -0.062 0.000 1.098 261 L CA -0.163 54.544 54.840 -0.221 0.000 0.840 261 L CB -0.185 41.578 42.059 -0.494 0.000 0.981 261 L HN 0.608 nan 8.230 nan 0.000 0.462 262 D N 1.538 121.936 120.400 -0.004 0.000 2.531 262 D HA -0.024 4.616 4.640 0.000 0.000 0.239 262 D C -1.553 174.738 176.300 -0.015 0.000 1.144 262 D CA -0.677 53.332 54.000 0.016 0.000 0.869 262 D CB 0.410 41.170 40.800 -0.067 0.000 1.160 262 D HN -0.046 nan 8.370 nan 0.000 0.484 263 P HA -0.141 nan 4.420 nan 0.000 0.218 263 P C 0.639 177.940 177.300 0.002 0.000 1.148 263 P CA 0.970 64.068 63.100 -0.002 0.000 0.822 263 P CB 0.126 31.828 31.700 0.004 0.000 0.784 264 D N -0.894 119.515 120.400 0.014 0.000 2.328 264 D HA 0.053 4.693 4.640 0.000 0.000 0.226 264 D C 0.482 176.784 176.300 0.004 0.000 1.066 264 D CA -0.160 53.856 54.000 0.028 0.000 0.861 264 D CB -0.755 40.089 40.800 0.074 0.000 0.912 264 D HN 0.003 nan 8.370 nan 0.000 0.521 265 A N 1.304 124.113 122.820 -0.018 0.000 3.026 265 A HA 0.477 4.797 4.320 0.000 0.000 0.272 265 A C 0.396 177.993 177.584 0.023 0.000 1.782 265 A CA -0.519 51.500 52.037 -0.031 0.000 1.451 265 A CB -1.380 17.585 19.000 -0.058 0.000 1.081 265 A HN 0.503 nan 8.150 nan 0.000 0.611 266 I N -2.604 118.007 120.570 0.069 0.000 3.095 266 I HA 0.815 4.985 4.170 0.000 0.000 0.310 266 I C -0.415 175.856 176.117 0.256 0.000 1.196 266 I CA -0.805 60.559 61.300 0.107 0.000 0.985 266 I CB 2.504 40.533 38.000 0.048 0.000 1.250 266 I HN 0.038 nan 8.210 nan 0.000 0.446 267 T N 3.290 117.951 114.554 0.178 0.000 2.937 267 T HA 0.590 4.940 4.350 0.000 0.000 0.297 267 T C -2.858 171.840 174.700 -0.004 0.000 0.991 267 T CA -1.658 60.512 62.100 0.117 0.000 0.990 267 T CB 1.664 70.568 68.868 0.061 0.000 0.991 267 T HN 0.607 nan 8.240 nan 0.000 0.440 268 P HA 0.479 nan 4.420 nan 0.000 0.274 268 P C -0.774 176.418 177.300 -0.181 0.000 1.246 268 P CA -0.501 62.492 63.100 -0.177 0.000 0.795 268 P CB 0.969 32.483 31.700 -0.309 0.000 1.006 269 I N 1.168 121.586 120.570 -0.253 0.000 2.466 269 I HA 0.350 4.520 4.170 0.000 0.000 0.289 269 I C -0.480 175.531 176.117 -0.176 0.000 1.026 269 I CA -0.807 60.441 61.300 -0.087 0.000 1.078 269 I CB 1.284 39.298 38.000 0.024 0.000 1.249 269 I HN 0.259 nan 8.210 nan 0.000 0.429 270 Y N 5.623 126.012 120.300 0.149 0.000 2.509 270 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 270 Y C -0.173 175.818 175.900 0.152 0.000 1.038 270 Y CA -0.852 57.321 58.100 0.123 0.000 1.089 270 Y CB 2.254 40.756 38.460 0.069 0.000 1.241 270 Y HN 0.418 nan 8.280 nan 0.000 0.468 271 I N 2.254 122.958 120.570 0.222 0.000 2.378 271 I HA 0.785 4.955 4.170 0.000 0.000 0.291 271 I C -0.951 175.149 176.117 -0.028 0.000 0.992 271 I CA -0.458 60.844 61.300 0.004 0.000 1.154 271 I CB 0.602 38.546 38.000 -0.094 0.000 1.315 271 I HN 0.726 nan 8.210 nan 0.000 0.448 272 A N 7.426 130.192 122.820 -0.090 0.000 2.337 272 A HA 0.822 5.143 4.320 0.000 0.000 0.329 272 A C -0.914 176.605 177.584 -0.108 0.000 1.146 272 A CA -0.438 51.554 52.037 -0.074 0.000 0.800 272 A CB 1.527 20.489 19.000 -0.064 0.000 1.220 272 A HN 0.778 nan 8.150 nan 0.000 0.472 273 V N -0.366 119.501 119.914 -0.079 0.000 3.130 273 V HA 0.662 4.782 4.120 0.000 0.000 0.310 273 V C -0.093 175.955 176.094 -0.077 0.000 1.158 273 V CA -1.428 60.816 62.300 -0.093 0.000 1.029 273 V CB 1.346 33.110 31.823 -0.098 0.000 1.057 273 V HN 0.974 nan 8.190 nan 0.000 0.436 274 R N 1.499 121.950 120.500 -0.082 0.000 2.697 274 R HA 0.071 4.412 4.340 0.000 0.000 0.265 274 R C 0.182 176.447 176.300 -0.059 0.000 1.009 274 R CA 0.094 56.154 56.100 -0.067 0.000 1.099 274 R CB 0.026 30.286 30.300 -0.067 0.000 0.965 274 R HN 0.821 nan 8.270 nan 0.000 0.428 275 N N 4.142 122.816 118.700 -0.045 0.000 2.895 275 N HA 0.061 4.801 4.740 0.000 0.000 0.277 275 N C -0.782 174.710 175.510 -0.030 0.000 1.185 275 N CA 0.114 53.144 53.050 -0.033 0.000 1.106 275 N CB -0.042 38.429 38.487 -0.026 0.000 1.422 275 N HN 0.467 nan 8.380 nan 0.000 0.521 276 M N -1.647 117.930 119.600 -0.038 0.000 3.331 276 M HA 0.449 4.929 4.480 0.000 0.000 0.281 276 M C -0.768 175.505 176.300 -0.045 0.000 1.338 276 M CA -1.020 54.260 55.300 -0.034 0.000 0.827 276 M CB 1.371 33.946 32.600 -0.041 0.000 1.674 276 M HN -0.054 nan 8.290 nan 0.000 0.477 277 E N 1.497 121.676 120.200 -0.035 0.000 2.376 277 E HA 0.123 4.473 4.350 0.000 0.000 0.266 277 E C -1.027 175.474 176.600 -0.164 0.000 1.009 277 E CA 0.022 56.396 56.400 -0.044 0.000 0.902 277 E CB 0.755 30.464 29.700 0.015 0.000 0.972 277 E HN 0.525 nan 8.360 nan 0.000 0.439 278 E N 1.953 121.934 120.200 -0.364 0.000 2.392 278 E HA 0.012 4.362 4.350 0.000 0.000 0.264 278 E C -0.210 176.058 176.600 -0.554 0.000 1.024 278 E CA -0.041 55.978 56.400 -0.636 0.000 0.903 278 E CB 0.792 29.734 29.700 -1.264 0.000 0.963 278 E HN 0.504 nan 8.360 nan 0.000 0.432 279 S N 1.519 117.004 115.700 -0.359 0.000 2.589 279 S HA 0.008 4.479 4.470 0.000 0.000 0.265 279 S C 1.086 175.527 174.600 -0.265 0.000 1.342 279 S CA -0.336 57.738 58.200 -0.209 0.000 1.005 279 S CB 1.053 64.254 63.200 0.002 0.000 0.909 279 S HN 0.528 nan 8.310 nan 0.000 0.555 280 T N 1.428 115.825 114.554 -0.262 0.000 2.685 280 T HA -0.182 4.168 4.350 0.000 0.000 0.268 280 T C 1.262 175.791 174.700 -0.285 0.000 1.034 280 T CA 2.370 64.310 62.100 -0.267 0.000 1.149 280 T CB -0.823 67.770 68.868 -0.457 0.000 0.860 280 T HN 0.719 nan 8.240 nan 0.000 0.449 281 Y N 0.680 120.936 120.300 -0.074 0.000 2.181 281 Y HA 0.040 4.590 4.550 0.000 0.000 0.288 281 Y C 2.251 178.082 175.900 -0.115 0.000 1.146 281 Y CA 0.342 58.399 58.100 -0.073 0.000 1.164 281 Y CB -0.711 37.719 38.460 -0.051 0.000 0.982 281 Y HN 0.222 nan 8.280 nan 0.000 0.515 282 I N -1.697 118.791 120.570 -0.137 0.000 2.286 282 I HA -0.274 3.896 4.170 0.000 0.000 0.245 282 I C 1.795 177.523 176.117 -0.649 0.000 1.104 282 I CA 1.014 62.063 61.300 -0.418 0.000 1.397 282 I CB -0.429 37.240 38.000 -0.552 0.000 1.072 282 I HN 0.108 nan 8.210 nan 0.000 0.417 283 Y N 0.982 120.970 120.300 -0.521 0.000 2.207 283 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 283 Y C 2.917 178.703 175.900 -0.191 0.000 1.156 283 Y CA 1.117 58.957 58.100 -0.433 0.000 1.182 283 Y CB -0.968 37.358 38.460 -0.223 0.000 0.979 283 Y HN 0.109 nan 8.280 nan 0.000 0.521 284 S N -0.163 115.556 115.700 0.033 0.000 2.382 284 S HA -0.173 4.297 4.470 0.000 0.000 0.228 284 S C 2.062 176.727 174.600 0.109 0.000 1.027 284 S CA 1.250 59.514 58.200 0.108 0.000 0.991 284 S CB -0.657 62.521 63.200 -0.036 0.000 0.823 284 S HN 0.369 nan 8.310 nan 0.000 0.469 285 L N 0.901 122.040 121.223 -0.140 0.000 2.046 285 L HA -0.066 4.274 4.340 0.000 0.000 0.208 285 L C 1.951 178.796 176.870 -0.042 0.000 1.077 285 L CA 1.784 56.377 54.840 -0.412 0.000 0.747 285 L CB -0.930 40.754 42.059 -0.625 0.000 0.896 285 L HN 0.212 nan 8.230 nan 0.000 0.432 286 Y N 0.471 120.681 120.300 -0.149 0.000 2.151 286 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 286 Y C 2.693 178.508 175.900 -0.141 0.000 1.166 286 Y CA 1.375 59.366 58.100 -0.183 0.000 1.163 286 Y CB -0.908 37.451 38.460 -0.169 0.000 0.974 286 Y HN 0.330 nan 8.280 nan 0.000 0.511 287 E N -0.771 119.513 120.200 0.139 0.000 2.152 287 E HA -0.101 4.249 4.350 0.000 0.000 0.192 287 E C 2.184 178.846 176.600 0.103 0.000 0.983 287 E CA 1.330 57.804 56.400 0.123 0.000 0.818 287 E CB -0.568 29.232 29.700 0.167 0.000 0.758 287 E HN 0.427 nan 8.360 nan 0.000 0.467 288 T N 1.727 116.353 114.554 0.120 0.000 2.746 288 T HA -0.080 4.270 4.350 0.000 0.000 0.267 288 T C 2.138 176.861 174.700 0.038 0.000 1.039 288 T CA 0.907 63.075 62.100 0.114 0.000 1.142 288 T CB -0.184 68.788 68.868 0.173 0.000 0.866 288 T HN 0.110 nan 8.240 nan 0.000 0.444 289 I N 0.683 121.244 120.570 -0.015 0.000 2.179 289 I HA -0.182 3.988 4.170 0.000 0.000 0.242 289 I C 2.807 178.873 176.117 -0.085 0.000 1.088 289 I CA 1.337 62.562 61.300 -0.124 0.000 1.357 289 I CB -0.360 37.491 38.000 -0.248 0.000 1.051 289 I HN 0.111 nan 8.210 nan 0.000 0.409 290 R N 0.290 120.795 120.500 0.007 0.000 2.103 290 R HA -0.267 4.074 4.340 0.000 0.000 0.242 290 R C 2.332 178.699 176.300 0.112 0.000 1.142 290 R CA 1.880 58.102 56.100 0.203 0.000 0.960 290 R CB -0.409 29.996 30.300 0.175 0.000 0.858 290 R HN 0.480 nan 8.270 nan 0.000 0.439 291 Q N 0.491 120.280 119.800 -0.018 0.000 2.016 291 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 291 Q C 2.002 177.671 176.000 -0.551 0.000 0.978 291 Q CA 1.336 56.989 55.803 -0.250 0.000 0.833 291 Q CB 0.108 28.739 28.738 -0.178 0.000 0.895 291 Q HN 0.206 nan 8.270 nan 0.000 0.427 292 I N 0.355 120.779 120.570 -0.243 0.000 2.208 292 I HA -0.267 3.903 4.170 0.000 0.000 0.245 292 I C 2.158 178.340 176.117 0.108 0.000 1.097 292 I CA 1.441 62.696 61.300 -0.075 0.000 1.363 292 I CB -1.433 36.660 38.000 0.156 0.000 1.051 292 I HN 0.315 nan 8.210 nan 0.000 0.413 293 Y N 1.262 121.570 120.300 0.012 0.000 2.224 293 Y HA -0.144 4.407 4.550 0.000 0.000 0.289 293 Y C 2.684 178.549 175.900 -0.059 0.000 1.146 293 Y CA 0.874 59.043 58.100 0.114 0.000 1.182 293 Y CB -1.107 37.534 38.460 0.302 0.000 0.983 293 Y HN 0.145 nan 8.280 nan 0.000 0.524 294 A N -0.710 122.150 122.820 0.067 0.000 1.898 294 A HA -0.192 4.128 4.320 0.000 0.000 0.216 294 A C 1.915 179.529 177.584 0.051 0.000 1.181 294 A CA 1.462 53.511 52.037 0.019 0.000 0.620 294 A CB -1.180 17.822 19.000 0.004 0.000 0.819 294 A HN 0.428 nan 8.150 nan 0.000 0.442 295 Y N 0.545 120.832 120.300 -0.022 0.000 2.207 295 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 295 Y C 2.121 177.906 175.900 -0.192 0.000 1.156 295 Y CA 1.003 59.059 58.100 -0.073 0.000 1.182 295 Y CB -0.556 37.882 38.460 -0.037 0.000 0.979 295 Y HN 0.327 nan 8.280 nan 0.000 0.521 296 E N -0.590 119.487 120.200 -0.206 0.000 2.502 296 E HA 0.085 4.436 4.350 0.000 0.000 0.194 296 E C 1.749 177.935 176.600 -0.690 0.000 1.062 296 E CA 0.671 56.699 56.400 -0.620 0.000 0.867 296 E CB -0.409 28.531 29.700 -1.268 0.000 0.888 296 E HN 0.536 nan 8.360 nan 0.000 0.510 297 G N 1.581 110.176 108.800 -0.342 0.000 2.168 297 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 297 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 297 G C -0.022 174.811 174.900 -0.111 0.000 0.997 297 G CA 0.029 45.021 45.100 -0.181 0.000 0.708 297 G HN 0.143 nan 8.290 nan 0.000 0.520 298 F N 1.955 121.836 119.950 -0.115 0.000 2.495 298 F HA 0.452 4.979 4.527 0.000 0.000 0.365 298 F C 1.484 177.188 175.800 -0.161 0.000 1.090 298 F CA -0.356 57.530 58.000 -0.190 0.000 1.235 298 F CB 0.623 39.417 39.000 -0.343 0.000 1.119 298 F HN 0.174 nan 8.300 nan 0.000 0.562 299 T N 0.605 115.170 114.554 0.018 0.000 2.771 299 T HA 0.348 4.698 4.350 0.000 0.000 0.291 299 T C -0.223 174.372 174.700 -0.175 0.000 0.954 299 T CA -1.024 61.042 62.100 -0.055 0.000 1.045 299 T CB 0.645 69.490 68.868 -0.038 0.000 0.917 299 T HN 0.511 nan 8.240 nan 0.000 0.484 300 E N 4.335 124.428 120.200 -0.180 0.000 2.344 300 E HA 0.229 4.579 4.350 0.000 0.000 0.270 300 E C -1.710 174.791 176.600 -0.165 0.000 1.021 300 E CA -1.494 54.727 56.400 -0.299 0.000 0.887 300 E CB 0.470 30.139 29.700 -0.053 0.000 0.997 300 E HN 0.587 nan 8.360 nan 0.000 0.429 301 P HA 0.196 nan 4.420 nan 0.000 0.274 301 P C -2.610 174.736 177.300 0.076 0.000 1.256 301 P CA -1.564 61.508 63.100 -0.046 0.000 0.795 301 P CB -0.455 31.219 31.700 -0.043 0.000 1.038 302 P HA 0.001 nan 4.420 nan 0.000 0.262 302 P C -0.182 177.200 177.300 0.137 0.000 1.182 302 P CA 0.606 63.763 63.100 0.095 0.000 0.761 302 P CB -0.590 31.150 31.700 0.066 0.000 0.795 303 N N -1.314 117.470 118.700 0.140 0.000 2.741 303 N HA -0.233 4.507 4.740 0.000 0.000 0.250 303 N C -0.767 174.832 175.510 0.148 0.000 1.115 303 N CA 0.053 53.179 53.050 0.127 0.000 0.724 303 N CB -1.606 36.934 38.487 0.089 0.000 1.090 303 N HN 0.495 nan 8.380 nan 0.000 0.558 304 W N 2.184 123.478 121.300 -0.011 0.000 2.303 304 W HA 0.378 5.039 4.660 0.000 0.000 0.318 304 W C 0.288 176.738 176.519 -0.115 0.000 1.362 304 W CA -0.036 57.278 57.345 -0.052 0.000 1.234 304 W CB 0.148 29.592 29.460 -0.026 0.000 1.248 304 W HN 0.168 nan 8.180 nan 0.000 0.546 305 L N 4.387 125.165 121.223 -0.741 0.000 3.642 305 L HA -0.301 4.039 4.340 0.000 0.000 0.613 305 L C 0.259 176.881 176.870 -0.414 0.000 1.064 305 L CA 0.530 54.897 54.840 -0.789 0.000 1.039 305 L CB -2.005 39.191 42.059 -1.438 0.000 1.226 305 L HN 0.506 nan 8.230 nan 0.000 0.764 306 E N 0.830 120.929 120.200 -0.170 0.000 2.458 306 E HA 0.126 4.476 4.350 0.000 0.000 0.264 306 E C 0.160 176.654 176.600 -0.177 0.000 1.097 306 E CA 0.200 56.565 56.400 -0.059 0.000 0.973 306 E CB 0.369 30.137 29.700 0.113 0.000 0.963 306 E HN 0.628 nan 8.360 nan 0.000 0.451 307 H N -0.357 118.658 119.070 -0.092 0.000 2.649 307 H HA 0.289 4.845 4.556 0.000 0.000 0.337 307 H C 0.180 175.195 175.328 -0.522 0.000 1.282 307 H CA -0.498 55.301 56.048 -0.416 0.000 1.333 307 H CB 0.754 30.400 29.762 -0.194 0.000 1.787 307 H HN 0.510 nan 8.280 nan 0.000 0.632 308 H N 0.000 118.685 119.070 -0.642 0.000 2.539 308 H HA 0.000 4.556 4.556 0.000 0.000 0.296 308 H CA 0.000 55.863 56.048 -0.309 0.000 1.023 308 H CB 0.000 29.698 29.762 -0.107 0.000 1.292 308 H HN 0.000 nan 8.280 nan 0.000 0.496