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 1o1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 H N 5.919 124.963 119.070 -0.043 0.000 2.652 2 H HA 0.675 5.231 4.556 0.001 0.000 0.298 2 H C -1.912 173.389 175.328 -0.044 0.000 1.076 2 H CA -0.047 55.977 56.048 -0.040 0.000 1.360 2 H CB 0.705 30.449 29.762 -0.031 0.000 1.421 2 H HN 0.863 nan 8.280 nan 0.000 0.464 3 L N 3.550 124.454 121.223 -0.532 0.000 2.301 3 L HA 0.289 4.629 4.340 0.001 0.000 0.264 3 L C 0.713 177.266 176.870 -0.528 0.000 1.016 3 L CA -1.046 53.504 54.840 -0.483 0.000 0.821 3 L CB 2.286 44.192 42.059 -0.256 0.000 1.346 3 L HN 0.669 nan 8.230 nan 0.000 0.429 4 T N -2.829 111.522 114.554 -0.338 0.000 2.849 4 T HA 0.265 4.616 4.350 0.001 0.000 0.284 4 T C -2.081 172.534 174.700 -0.141 0.000 1.004 4 T CA -1.582 60.398 62.100 -0.201 0.000 1.021 4 T CB 1.184 69.986 68.868 -0.110 0.000 1.013 4 T HN 0.318 nan 8.240 nan 0.000 0.527 5 P HA -0.163 nan 4.420 nan 0.000 0.216 5 P C 1.756 179.015 177.300 -0.068 0.000 1.150 5 P CA 1.106 64.162 63.100 -0.075 0.000 0.837 5 P CB 0.033 31.703 31.700 -0.050 0.000 0.786 6 E N 0.710 120.874 120.200 -0.060 0.000 2.051 6 E HA -0.230 4.121 4.350 0.001 0.000 0.192 6 E C 1.808 178.372 176.600 -0.061 0.000 0.991 6 E CA 1.433 57.803 56.400 -0.050 0.000 0.799 6 E CB -1.183 28.493 29.700 -0.039 0.000 0.748 6 E HN 0.356 nan 8.360 nan 0.000 0.449 7 E N 1.101 121.252 120.200 -0.081 0.000 2.077 7 E HA -0.128 4.223 4.350 0.001 0.000 0.193 7 E C 2.234 178.765 176.600 -0.114 0.000 0.989 7 E CA 1.043 57.386 56.400 -0.095 0.000 0.800 7 E CB -0.031 29.599 29.700 -0.116 0.000 0.746 7 E HN 0.216 nan 8.360 nan 0.000 0.452 8 K N 0.321 120.648 120.400 -0.123 0.000 2.057 8 K HA -0.128 4.193 4.320 0.001 0.000 0.207 8 K C 2.431 178.975 176.600 -0.093 0.000 1.049 8 K CA 1.197 57.406 56.287 -0.130 0.000 0.931 8 K CB -0.178 32.247 32.500 -0.125 0.000 0.714 8 K HN -0.022 nan 8.250 nan 0.000 0.440 9 S N 0.540 116.201 115.700 -0.065 0.000 2.368 9 S HA -0.138 4.333 4.470 0.001 0.000 0.225 9 S C 2.046 176.638 174.600 -0.014 0.000 1.030 9 S CA 1.286 59.464 58.200 -0.036 0.000 0.999 9 S CB -0.144 63.039 63.200 -0.029 0.000 0.844 9 S HN 0.357 nan 8.310 nan 0.000 0.459 10 A N 0.743 123.553 122.820 -0.017 0.000 1.933 10 A HA 0.033 4.353 4.320 0.001 0.000 0.218 10 A C 2.349 179.981 177.584 0.079 0.000 1.175 10 A CA 1.688 53.737 52.037 0.020 0.000 0.628 10 A CB -0.960 18.044 19.000 0.006 0.000 0.814 10 A HN 0.469 nan 8.150 nan 0.000 0.444 11 V N 0.451 120.358 119.914 -0.012 0.000 2.270 11 V HA -0.233 3.887 4.120 0.001 0.000 0.245 11 V C 3.077 179.231 176.094 0.100 0.000 1.043 11 V CA 2.519 64.766 62.300 -0.088 0.000 1.014 11 V CB -1.290 30.291 31.823 -0.403 0.000 0.645 11 V HN 0.842 nan 8.190 nan 0.000 0.447 12 T N -1.104 113.470 114.554 0.032 0.000 2.821 12 T HA -0.103 4.248 4.350 0.001 0.000 0.267 12 T C 1.934 176.725 174.700 0.153 0.000 1.046 12 T CA 1.443 63.601 62.100 0.096 0.000 1.139 12 T CB -0.474 68.406 68.868 0.020 0.000 0.871 12 T HN 0.438 nan 8.240 nan 0.000 0.454 13 A N 1.582 124.462 122.820 0.099 0.000 1.883 13 A HA 0.082 4.403 4.320 0.001 0.000 0.217 13 A C 2.348 179.980 177.584 0.079 0.000 1.186 13 A CA 1.711 53.794 52.037 0.075 0.000 0.624 13 A CB -1.026 17.997 19.000 0.040 0.000 0.822 13 A HN 0.488 nan 8.150 nan 0.000 0.444 14 L N -1.494 119.788 121.223 0.099 0.000 2.093 14 L HA -0.085 4.256 4.340 0.001 0.000 0.208 14 L C 2.250 179.167 176.870 0.078 0.000 1.085 14 L CA 1.506 56.324 54.840 -0.037 0.000 0.755 14 L CB -0.398 41.625 42.059 -0.061 0.000 0.904 14 L HN 0.691 nan 8.230 nan 0.000 0.435 15 W N 0.139 121.501 121.300 0.104 0.000 2.425 15 W HA -0.088 4.573 4.660 0.001 0.000 0.277 15 W C 1.850 178.437 176.519 0.114 0.000 1.231 15 W CA 1.003 58.441 57.345 0.156 0.000 1.248 15 W CB -0.188 29.388 29.460 0.194 0.000 1.117 15 W HN 0.379 nan 8.180 nan 0.000 0.568 16 G N 0.729 109.633 108.800 0.172 0.000 2.498 16 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 16 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 16 G C 1.371 176.282 174.900 0.019 0.000 1.119 16 G CA 0.565 45.712 45.100 0.079 0.000 0.766 16 G HN 0.244 nan 8.290 nan 0.000 0.552 17 K N -0.298 120.122 120.400 0.033 0.000 2.387 17 K HA 0.273 4.593 4.320 0.001 0.000 0.198 17 K C -0.130 176.553 176.600 0.138 0.000 1.022 17 K CA -0.306 56.055 56.287 0.123 0.000 1.128 17 K CB 1.225 33.863 32.500 0.230 0.000 0.853 17 K HN 0.098 nan 8.250 nan 0.000 0.523 18 V N 2.647 122.491 119.914 -0.116 0.000 2.432 18 V HA 0.052 4.172 4.120 0.001 0.000 0.275 18 V C 0.015 175.914 176.094 -0.325 0.000 1.043 18 V CA -0.988 61.111 62.300 -0.334 0.000 0.925 18 V CB 1.087 32.350 31.823 -0.933 0.000 0.985 18 V HN 0.259 nan 8.190 nan 0.000 0.466 19 N N 4.840 123.381 118.700 -0.265 0.000 2.415 19 N HA 0.081 4.821 4.740 0.001 0.000 0.250 19 N C 0.812 176.188 175.510 -0.224 0.000 1.127 19 N CA 0.090 53.026 53.050 -0.190 0.000 0.945 19 N CB 1.535 39.949 38.487 -0.122 0.000 1.196 19 N HN 0.392 nan 8.380 nan 0.000 0.499 20 V N 3.191 122.996 119.914 -0.181 0.000 2.343 20 V HA -0.213 3.908 4.120 0.001 0.000 0.247 20 V C 1.523 177.584 176.094 -0.055 0.000 1.051 20 V CA 1.613 63.846 62.300 -0.111 0.000 1.036 20 V CB -0.377 31.463 31.823 0.028 0.000 0.654 20 V HN 0.554 nan 8.190 nan 0.000 0.451 21 D N -0.394 119.981 120.400 -0.043 0.000 2.097 21 D HA -0.161 4.480 4.640 0.001 0.000 0.195 21 D C 2.258 178.530 176.300 -0.048 0.000 0.989 21 D CA 1.259 55.243 54.000 -0.027 0.000 0.827 21 D CB -0.245 40.544 40.800 -0.018 0.000 0.966 21 D HN 0.463 nan 8.370 nan 0.000 0.456 22 E N 0.633 120.788 120.200 -0.074 0.000 2.051 22 E HA -0.134 4.216 4.350 0.001 0.000 0.192 22 E C 2.108 178.644 176.600 -0.106 0.000 0.991 22 E CA 0.818 57.169 56.400 -0.082 0.000 0.799 22 E CB -0.007 29.639 29.700 -0.090 0.000 0.748 22 E HN 0.061 nan 8.360 nan 0.000 0.449 23 V N 0.549 120.364 119.914 -0.165 0.000 2.548 23 V HA -0.148 3.972 4.120 0.001 0.000 0.249 23 V C 2.433 178.468 176.094 -0.099 0.000 1.055 23 V CA 1.678 63.867 62.300 -0.185 0.000 1.065 23 V CB -0.667 30.978 31.823 -0.296 0.000 0.681 23 V HN 0.425 nan 8.190 nan 0.000 0.462 24 G N 0.129 108.892 108.800 -0.062 0.000 2.418 24 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 24 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 24 G C 1.640 176.517 174.900 -0.038 0.000 1.158 24 G CA 0.890 45.971 45.100 -0.033 0.000 0.771 24 G HN 0.564 nan 8.290 nan 0.000 0.545 25 G N 0.599 109.378 108.800 -0.036 0.000 2.418 25 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 25 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 25 G C 1.587 176.466 174.900 -0.034 0.000 1.158 25 G CA 1.358 46.442 45.100 -0.028 0.000 0.771 25 G HN 0.519 nan 8.290 nan 0.000 0.545 26 E N 0.775 120.948 120.200 -0.044 0.000 2.051 26 E HA 0.040 4.391 4.350 0.001 0.000 0.192 26 E C 2.682 179.255 176.600 -0.045 0.000 0.991 26 E CA 1.534 57.909 56.400 -0.042 0.000 0.799 26 E CB -0.467 29.206 29.700 -0.045 0.000 0.748 26 E HN 0.287 nan 8.360 nan 0.000 0.449 27 A N 0.267 123.056 122.820 -0.052 0.000 1.873 27 A HA -0.082 4.238 4.320 0.001 0.000 0.215 27 A C 2.185 179.746 177.584 -0.038 0.000 1.186 27 A CA 1.329 53.337 52.037 -0.049 0.000 0.616 27 A CB -0.766 18.195 19.000 -0.065 0.000 0.823 27 A HN 0.375 nan 8.150 nan 0.000 0.442 28 L N 0.087 121.286 121.223 -0.039 0.000 2.056 28 L HA -0.002 4.339 4.340 0.001 0.000 0.207 28 L C 2.434 179.272 176.870 -0.054 0.000 1.078 28 L CA 2.101 56.917 54.840 -0.040 0.000 0.749 28 L CB -0.914 41.122 42.059 -0.039 0.000 0.901 28 L HN 0.327 nan 8.230 nan 0.000 0.433 29 G N -1.071 107.701 108.800 -0.047 0.000 2.418 29 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 29 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 29 G C 1.778 176.644 174.900 -0.055 0.000 1.158 29 G CA 0.657 45.728 45.100 -0.049 0.000 0.771 29 G HN 0.342 nan 8.290 nan 0.000 0.545 30 R N -0.618 119.849 120.500 -0.055 0.000 2.120 30 R HA 0.024 4.364 4.340 0.001 0.000 0.234 30 R C 2.476 178.734 176.300 -0.071 0.000 1.123 30 R CA 0.946 57.002 56.100 -0.072 0.000 0.975 30 R CB -0.432 29.827 30.300 -0.069 0.000 0.866 30 R HN 0.381 nan 8.270 nan 0.000 0.446 31 L N 1.105 122.316 121.223 -0.021 0.000 2.012 31 L HA -0.171 4.170 4.340 0.001 0.000 0.210 31 L C 1.868 178.725 176.870 -0.021 0.000 1.073 31 L CA 1.747 56.609 54.840 0.038 0.000 0.748 31 L CB -0.287 41.802 42.059 0.051 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.782 119.413 121.223 -0.047 0.000 2.201 32 L HA -0.137 4.204 4.340 0.001 0.000 0.212 32 L C 2.276 179.095 176.870 -0.086 0.000 1.105 32 L CA 0.499 55.306 54.840 -0.054 0.000 0.775 32 L CB -0.437 41.592 42.059 -0.051 0.000 0.913 32 L HN 0.149 nan 8.230 nan 0.000 0.440 33 V N -1.229 118.622 119.914 -0.105 0.000 2.446 33 V HA -0.132 3.989 4.120 0.001 0.000 0.244 33 V C 2.205 178.176 176.094 -0.205 0.000 1.039 33 V CA 0.996 63.222 62.300 -0.122 0.000 1.045 33 V CB 0.443 32.203 31.823 -0.105 0.000 0.681 33 V HN 0.153 nan 8.190 nan 0.000 0.459 34 V N -1.438 118.287 119.914 -0.314 0.000 2.649 34 V HA -0.039 4.082 4.120 0.001 0.000 0.248 34 V C 0.601 176.186 176.094 -0.848 0.000 1.054 34 V CA 1.107 63.060 62.300 -0.577 0.000 1.073 34 V CB -0.424 30.960 31.823 -0.732 0.000 0.699 34 V HN 0.612 nan 8.190 nan 0.000 0.463 35 Y N -0.640 119.416 120.300 -0.407 0.000 2.748 35 Y HA 0.408 4.958 4.550 0.001 0.000 0.359 35 Y C -2.056 173.339 175.900 -0.842 0.000 1.030 35 Y CA -2.783 54.744 58.100 -0.955 0.000 1.169 35 Y CB 0.459 38.249 38.460 -1.118 0.000 1.127 35 Y HN 0.178 nan 8.280 nan 0.000 0.644 36 P HA -0.143 nan 4.420 nan 0.000 0.225 36 P C 1.147 178.462 177.300 0.026 0.000 1.148 36 P CA 1.270 64.320 63.100 -0.082 0.000 0.779 36 P CB -0.087 31.631 31.700 0.030 0.000 0.780 37 W N 0.084 121.442 121.300 0.095 0.000 2.465 37 W HA -0.090 4.571 4.660 0.001 0.000 0.268 37 W C 1.427 177.985 176.519 0.066 0.000 1.242 37 W CA 1.404 58.781 57.345 0.052 0.000 1.248 37 W CB -2.479 27.006 29.460 0.040 0.000 1.118 37 W HN -0.067 nan 8.180 nan 0.000 0.587 38 T N -1.673 112.834 114.554 -0.078 0.000 3.072 38 T HA -0.127 4.223 4.350 0.001 0.000 0.266 38 T C 1.479 176.343 174.700 0.272 0.000 1.127 38 T CA 1.290 63.476 62.100 0.144 0.000 1.107 38 T CB -0.492 68.437 68.868 0.101 0.000 0.910 38 T HN 0.462 nan 8.240 nan 0.000 0.513 39 Q N 1.046 120.939 119.800 0.156 0.000 2.364 39 Q HA -0.076 4.264 4.340 0.001 0.000 0.207 39 Q C 2.527 178.557 176.000 0.049 0.000 0.970 39 Q CA 0.942 56.858 55.803 0.189 0.000 0.888 39 Q CB -0.304 28.493 28.738 0.098 0.000 0.951 39 Q HN 0.743 nan 8.270 nan 0.000 0.469 40 R N 0.068 120.491 120.500 -0.129 0.000 2.211 40 R HA -0.162 4.178 4.340 0.001 0.000 0.240 40 R C 0.945 176.904 176.300 -0.568 0.000 1.144 40 R CA 1.444 57.327 56.100 -0.361 0.000 0.992 40 R CB -0.369 29.633 30.300 -0.497 0.000 0.869 40 R HN 0.203 nan 8.270 nan 0.000 0.462 41 F N -0.429 119.282 119.950 -0.399 0.000 2.743 41 F HA 0.204 4.731 4.527 0.001 0.000 0.297 41 F C 0.617 175.854 175.800 -0.938 0.000 1.131 41 F CA 0.242 57.780 58.000 -0.770 0.000 1.426 41 F CB 0.302 38.566 39.000 -1.228 0.000 1.116 41 F HN -0.098 nan 8.300 nan 0.000 0.583 42 F N -0.645 119.181 119.950 -0.207 0.000 2.805 42 F HA 0.253 4.781 4.527 0.001 0.000 0.317 42 F C 1.431 177.076 175.800 -0.259 0.000 1.146 42 F CA -0.653 57.016 58.000 -0.553 0.000 1.265 42 F CB -0.310 38.191 39.000 -0.832 0.000 0.992 42 F HN -0.169 nan 8.300 nan 0.000 0.511 43 E N 0.078 120.274 120.200 -0.008 0.000 2.333 43 E HA -0.151 4.200 4.350 0.001 0.000 0.198 43 E C 2.034 178.708 176.600 0.124 0.000 1.007 43 E CA 1.285 57.716 56.400 0.052 0.000 0.845 43 E CB -0.167 29.537 29.700 0.008 0.000 0.766 43 E HN 0.400 nan 8.360 nan 0.000 0.507 44 S N -0.475 115.334 115.700 0.182 0.000 2.631 44 S HA 0.040 4.510 4.470 0.001 0.000 0.217 44 S C 1.255 176.112 174.600 0.428 0.000 0.958 44 S CA -0.236 58.117 58.200 0.256 0.000 0.920 44 S CB -0.232 63.108 63.200 0.233 0.000 0.776 44 S HN -0.011 nan 8.310 nan 0.000 0.517 45 F N 2.386 122.398 119.950 0.104 0.000 2.743 45 F HA 0.438 4.965 4.527 0.001 0.000 0.297 45 F C 1.913 177.746 175.800 0.055 0.000 1.131 45 F CA -0.289 57.763 58.000 0.087 0.000 1.426 45 F CB -0.282 38.780 39.000 0.102 0.000 1.116 45 F HN 0.509 nan 8.300 nan 0.000 0.583 46 G N -0.079 108.859 108.800 0.231 0.000 2.594 46 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 46 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 46 G C -0.935 174.032 174.900 0.112 0.000 1.163 46 G CA -0.370 44.808 45.100 0.130 0.000 1.074 46 G HN 0.105 nan 8.290 nan 0.000 0.589 47 D N 1.397 121.845 120.400 0.081 0.000 2.339 47 D HA 0.519 5.160 4.640 0.001 0.000 0.256 47 D C 1.121 177.460 176.300 0.065 0.000 1.214 47 D CA 0.069 54.106 54.000 0.061 0.000 0.877 47 D CB 0.307 41.131 40.800 0.041 0.000 1.111 47 D HN 0.441 nan 8.370 nan 0.000 0.478 48 L N 2.870 124.128 121.223 0.059 0.000 3.289 48 L HA 0.095 4.435 4.340 0.001 0.000 0.291 48 L C 1.658 178.547 176.870 0.030 0.000 1.279 48 L CA -0.167 54.702 54.840 0.049 0.000 1.025 48 L CB 0.277 42.372 42.059 0.060 0.000 1.413 48 L HN 0.299 nan 8.230 nan 0.000 0.593 49 S N -1.411 114.305 115.700 0.026 0.000 2.428 49 S HA -0.015 4.456 4.470 0.001 0.000 0.230 49 S C 1.056 175.663 174.600 0.011 0.000 1.014 49 S CA 0.740 58.951 58.200 0.019 0.000 0.957 49 S CB -0.372 62.839 63.200 0.018 0.000 0.784 49 S HN 0.515 nan 8.310 nan 0.000 0.499 50 T N -2.728 111.830 114.554 0.007 0.000 2.901 50 T HA 0.565 4.916 4.350 0.001 0.000 0.293 50 T C -2.796 171.899 174.700 -0.008 0.000 1.084 50 T CA -1.903 60.195 62.100 -0.002 0.000 1.008 50 T CB 1.567 70.434 68.868 -0.002 0.000 1.170 50 T HN -0.240 nan 8.240 nan 0.000 0.509 51 P HA -0.051 nan 4.420 nan 0.000 0.215 51 P C 0.999 178.287 177.300 -0.020 0.000 1.153 51 P CA 1.032 64.116 63.100 -0.027 0.000 0.853 51 P CB 0.026 31.704 31.700 -0.036 0.000 0.788 52 D N -0.880 119.511 120.400 -0.015 0.000 2.144 52 D HA -0.086 4.554 4.640 0.001 0.000 0.200 52 D C 1.990 178.287 176.300 -0.005 0.000 0.978 52 D CA 1.420 55.413 54.000 -0.011 0.000 0.833 52 D CB -0.535 40.259 40.800 -0.010 0.000 0.961 52 D HN 0.054 nan 8.370 nan 0.000 0.470 53 A N 0.715 123.535 122.820 -0.000 0.000 1.902 53 A HA -0.131 4.189 4.320 0.001 0.000 0.217 53 A C 2.555 180.146 177.584 0.012 0.000 1.181 53 A CA 1.197 53.239 52.037 0.008 0.000 0.623 53 A CB -0.733 18.275 19.000 0.013 0.000 0.818 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 V N 0.061 119.980 119.914 0.008 0.000 2.261 54 V HA -0.299 3.821 4.120 0.001 0.000 0.246 54 V C 2.630 178.725 176.094 0.001 0.000 1.047 54 V CA 2.068 64.373 62.300 0.008 0.000 1.015 54 V CB -0.726 31.092 31.823 -0.008 0.000 0.642 54 V HN 0.506 nan 8.190 nan 0.000 0.446 55 M N 0.522 120.116 119.600 -0.010 0.000 2.358 55 M HA -0.030 4.450 4.480 0.001 0.000 0.264 55 M C 1.981 178.276 176.300 -0.008 0.000 1.064 55 M CA 1.748 57.039 55.300 -0.014 0.000 1.093 55 M CB -1.501 31.087 32.600 -0.020 0.000 1.401 55 M HN 0.465 nan 8.290 nan 0.000 0.440 56 G N -0.228 108.570 108.800 -0.004 0.000 3.088 56 G HA2 -0.047 3.914 3.960 0.001 0.000 0.217 56 G HA3 -0.047 3.914 3.960 0.001 0.000 0.217 56 G C 0.497 175.397 174.900 -0.000 0.000 1.159 56 G CA -0.283 44.815 45.100 -0.004 0.000 0.760 56 G HN 0.358 nan 8.290 nan 0.000 0.550 57 N N 1.466 120.171 118.700 0.009 0.000 2.442 57 N HA 0.125 4.866 4.740 0.001 0.000 0.265 57 N C -1.225 174.281 175.510 -0.007 0.000 1.138 57 N CA -1.628 51.431 53.050 0.015 0.000 0.956 57 N CB 2.320 40.838 38.487 0.052 0.000 1.067 57 N HN -0.066 nan 8.380 nan 0.000 0.474 58 P HA -0.113 nan 4.420 nan 0.000 0.220 58 P C 0.777 178.017 177.300 -0.101 0.000 1.148 58 P CA 1.141 64.210 63.100 -0.051 0.000 0.803 58 P CB 0.519 32.189 31.700 -0.050 0.000 0.782 59 K N -0.282 120.015 120.400 -0.172 0.000 2.116 59 K HA 0.010 4.330 4.320 0.001 0.000 0.203 59 K C 2.181 178.587 176.600 -0.322 0.000 1.052 59 K CA 0.635 56.650 56.287 -0.453 0.000 0.952 59 K CB -0.988 31.006 32.500 -0.843 0.000 0.729 59 K HN 0.066 nan 8.250 nan 0.000 0.446 60 V N 2.072 121.989 119.914 0.006 0.000 2.261 60 V HA -0.273 3.848 4.120 0.001 0.000 0.246 60 V C 2.199 178.338 176.094 0.075 0.000 1.047 60 V CA 1.828 64.222 62.300 0.157 0.000 1.015 60 V CB -0.383 31.500 31.823 0.099 0.000 0.642 60 V HN 0.325 nan 8.190 nan 0.000 0.446 61 K N 0.273 120.683 120.400 0.017 0.000 2.063 61 K HA -0.154 4.167 4.320 0.001 0.000 0.208 61 K C 2.265 178.874 176.600 0.015 0.000 1.048 61 K CA 1.566 57.856 56.287 0.005 0.000 0.928 61 K CB -0.481 32.013 32.500 -0.011 0.000 0.713 61 K HN 0.488 nan 8.250 nan 0.000 0.442 62 A N 0.823 123.643 122.820 -0.000 0.000 1.902 62 A HA -0.219 4.101 4.320 0.001 0.000 0.217 62 A C 1.984 179.623 177.584 0.091 0.000 1.181 62 A CA 1.788 53.834 52.037 0.015 0.000 0.623 62 A CB -0.709 18.270 19.000 -0.036 0.000 0.818 62 A HN 0.356 nan 8.150 nan 0.000 0.443 63 H N -0.241 118.853 119.070 0.040 0.000 2.357 63 H HA -0.008 4.549 4.556 0.001 0.000 0.301 63 H C 2.169 177.562 175.328 0.108 0.000 1.082 63 H CA 1.618 57.754 56.048 0.146 0.000 1.342 63 H CB -0.588 29.373 29.762 0.332 0.000 1.389 63 H HN 0.341 nan 8.280 nan 0.000 0.511 64 G N 0.308 109.123 108.800 0.026 0.000 2.432 64 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 64 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 64 G C 1.712 176.591 174.900 -0.035 0.000 1.135 64 G CA 0.860 45.934 45.100 -0.044 0.000 0.767 64 G HN 0.480 nan 8.290 nan 0.000 0.550 65 K N 0.574 120.972 120.400 -0.004 0.000 2.057 65 K HA -0.038 4.283 4.320 0.001 0.000 0.206 65 K C 2.371 178.990 176.600 0.030 0.000 1.050 65 K CA 1.479 57.776 56.287 0.018 0.000 0.935 65 K CB -0.198 32.316 32.500 0.022 0.000 0.715 65 K HN 0.268 nan 8.250 nan 0.000 0.439 66 K N 0.358 120.765 120.400 0.011 0.000 2.026 66 K HA -0.099 4.221 4.320 0.001 0.000 0.208 66 K C 1.880 178.492 176.600 0.020 0.000 1.048 66 K CA 1.422 57.727 56.287 0.030 0.000 0.929 66 K CB -0.025 32.511 32.500 0.060 0.000 0.713 66 K HN 0.006 nan 8.250 nan 0.000 0.439 67 V N 1.005 120.864 119.914 -0.093 0.000 2.295 67 V HA -0.223 3.898 4.120 0.001 0.000 0.246 67 V C 2.200 178.346 176.094 0.087 0.000 1.049 67 V CA 1.515 63.791 62.300 -0.041 0.000 1.024 67 V CB -0.367 31.360 31.823 -0.160 0.000 0.648 67 V HN 0.322 nan 8.190 nan 0.000 0.447 68 L N 0.781 122.057 121.223 0.089 0.000 2.313 68 L HA 0.110 4.451 4.340 0.001 0.000 0.214 68 L C 2.301 179.365 176.870 0.325 0.000 1.119 68 L CA 1.787 56.756 54.840 0.215 0.000 0.809 68 L CB -1.062 41.097 42.059 0.168 0.000 0.933 68 L HN 0.303 nan 8.230 nan 0.000 0.449 69 G N -1.226 107.706 108.800 0.219 0.000 2.408 69 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 69 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 69 G C 1.617 176.650 174.900 0.222 0.000 1.150 69 G CA 0.674 45.904 45.100 0.217 0.000 0.776 69 G HN 0.503 nan 8.290 nan 0.000 0.542 70 A N 0.232 123.184 122.820 0.220 0.000 1.929 70 A HA 0.159 4.479 4.320 0.001 0.000 0.216 70 A C 2.107 179.886 177.584 0.326 0.000 1.176 70 A CA 1.292 53.472 52.037 0.238 0.000 0.628 70 A CB -0.474 18.684 19.000 0.264 0.000 0.816 70 A HN 0.372 nan 8.150 nan 0.000 0.444 71 F N 0.709 120.762 119.950 0.171 0.000 2.095 71 F HA -0.169 4.359 4.527 0.001 0.000 0.298 71 F C 2.690 178.505 175.800 0.024 0.000 1.104 71 F CA 1.864 59.927 58.000 0.106 0.000 1.232 71 F CB -0.436 38.580 39.000 0.027 0.000 0.987 71 F HN 0.224 nan 8.300 nan 0.000 0.475 72 S N 0.181 116.039 115.700 0.264 0.000 2.359 72 S HA -0.250 4.221 4.470 0.001 0.000 0.223 72 S C 1.756 176.357 174.600 0.001 0.000 1.039 72 S CA 1.937 60.236 58.200 0.166 0.000 1.042 72 S CB -0.636 62.866 63.200 0.504 0.000 0.915 72 S HN 0.505 nan 8.310 nan 0.000 0.439 73 D N 0.559 121.000 120.400 0.069 0.000 2.149 73 D HA -0.065 4.576 4.640 0.001 0.000 0.198 73 D C 2.034 178.321 176.300 -0.023 0.000 0.990 73 D CA 1.270 55.287 54.000 0.028 0.000 0.839 73 D CB -1.063 39.761 40.800 0.040 0.000 0.948 73 D HN 0.541 nan 8.370 nan 0.000 0.460 74 G N 0.622 109.380 108.800 -0.070 0.000 2.448 74 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 74 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 74 G C 1.658 176.448 174.900 -0.183 0.000 1.127 74 G CA 0.094 45.135 45.100 -0.098 0.000 0.766 74 G HN 0.278 nan 8.290 nan 0.000 0.552 75 L N 0.449 121.461 121.223 -0.351 0.000 2.362 75 L HA 0.027 4.367 4.340 0.001 0.000 0.219 75 L C 2.980 179.677 176.870 -0.289 0.000 1.134 75 L CA 0.606 55.199 54.840 -0.412 0.000 0.807 75 L CB -0.111 41.601 42.059 -0.578 0.000 0.927 75 L HN 0.330 nan 8.230 nan 0.000 0.447 76 A N -1.620 121.031 122.820 -0.282 0.000 2.218 76 A HA -0.026 4.294 4.320 0.001 0.000 0.209 76 A C 0.575 177.774 177.584 -0.642 0.000 1.168 76 A CA 0.342 52.132 52.037 -0.411 0.000 0.804 76 A CB -0.465 18.270 19.000 -0.442 0.000 0.834 76 A HN 0.494 nan 8.150 nan 0.000 0.482 77 H N -1.000 117.975 119.070 -0.159 0.000 2.591 77 H HA 0.375 4.931 4.556 0.001 0.000 0.241 77 H C 0.860 176.108 175.328 -0.134 0.000 1.292 77 H CA -0.341 55.620 56.048 -0.144 0.000 1.022 77 H CB 0.176 29.833 29.762 -0.175 0.000 1.875 77 H HN 0.232 nan 8.280 nan 0.000 0.570 78 L N -0.079 121.093 121.223 -0.084 0.000 2.191 78 L HA -0.151 4.189 4.340 0.001 0.000 0.212 78 L C 1.127 177.965 176.870 -0.054 0.000 1.103 78 L CA 1.139 55.923 54.840 -0.093 0.000 0.769 78 L CB 0.076 42.049 42.059 -0.143 0.000 0.908 78 L HN 0.424 nan 8.230 nan 0.000 0.438 79 D N -0.575 119.802 120.400 -0.039 0.000 2.363 79 D HA -0.073 4.567 4.640 0.001 0.000 0.220 79 D C 0.598 176.892 176.300 -0.011 0.000 0.994 79 D CA 0.737 54.724 54.000 -0.022 0.000 0.890 79 D CB -0.076 40.712 40.800 -0.021 0.000 0.906 79 D HN 0.184 nan 8.370 nan 0.000 0.530 80 N N 0.013 118.710 118.700 -0.005 0.000 2.636 80 N HA 0.102 4.843 4.740 0.001 0.000 0.287 80 N C 0.700 176.190 175.510 -0.033 0.000 1.817 80 N CA -0.036 53.000 53.050 -0.023 0.000 0.842 80 N CB -0.024 38.446 38.487 -0.029 0.000 1.353 80 N HN -0.121 nan 8.380 nan 0.000 0.500 81 L N 0.047 121.270 121.223 -0.000 0.000 2.093 81 L HA -0.044 4.296 4.340 0.001 0.000 0.208 81 L C 2.106 179.038 176.870 0.104 0.000 1.085 81 L CA 1.022 55.912 54.840 0.083 0.000 0.755 81 L CB -0.099 42.019 42.059 0.098 0.000 0.904 81 L HN 0.304 nan 8.230 nan 0.000 0.435 82 K N 0.038 120.437 120.400 -0.002 0.000 2.026 82 K HA -0.132 4.188 4.320 0.001 0.000 0.208 82 K C 2.140 178.727 176.600 -0.021 0.000 1.048 82 K CA 1.418 57.677 56.287 -0.046 0.000 0.929 82 K CB -0.472 31.904 32.500 -0.206 0.000 0.713 82 K HN 0.387 nan 8.250 nan 0.000 0.439 83 G N 0.309 109.072 108.800 -0.062 0.000 2.421 83 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 83 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 83 G C 1.462 176.276 174.900 -0.143 0.000 1.171 83 G CA 1.300 46.351 45.100 -0.082 0.000 0.775 83 G HN 0.229 nan 8.290 nan 0.000 0.543 84 T N 0.696 115.102 114.554 -0.247 0.000 2.737 84 T HA -0.102 4.248 4.350 0.001 0.000 0.269 84 T C 1.575 175.965 174.700 -0.517 0.000 1.040 84 T CA 1.093 62.901 62.100 -0.486 0.000 1.142 84 T CB -0.251 68.203 68.868 -0.690 0.000 0.861 84 T HN 0.250 nan 8.240 nan 0.000 0.456 85 F N 0.029 119.926 119.950 -0.087 0.000 2.682 85 F HA 0.559 5.086 4.527 0.001 0.000 0.308 85 F C 1.970 177.760 175.800 -0.016 0.000 1.093 85 F CA -0.776 57.187 58.000 -0.062 0.000 1.244 85 F CB -0.443 38.502 39.000 -0.091 0.000 1.052 85 F HN 0.051 nan 8.300 nan 0.000 0.573 86 A N 0.106 122.996 122.820 0.117 0.000 1.884 86 A HA -0.238 4.082 4.320 0.001 0.000 0.219 86 A C 2.292 179.940 177.584 0.106 0.000 1.197 86 A CA 2.769 54.875 52.037 0.115 0.000 0.637 86 A CB -1.202 17.838 19.000 0.067 0.000 0.827 86 A HN 0.303 nan 8.150 nan 0.000 0.450 87 T N 0.237 114.832 114.554 0.068 0.000 2.821 87 T HA -0.018 4.332 4.350 0.001 0.000 0.267 87 T C 1.785 176.552 174.700 0.112 0.000 1.046 87 T CA 1.237 63.376 62.100 0.065 0.000 1.139 87 T CB -0.327 68.558 68.868 0.030 0.000 0.871 87 T HN 0.347 nan 8.240 nan 0.000 0.454 88 L N 0.907 122.229 121.223 0.164 0.000 2.131 88 L HA -0.114 4.226 4.340 0.001 0.000 0.210 88 L C 2.856 179.916 176.870 0.317 0.000 1.092 88 L CA 1.011 56.008 54.840 0.263 0.000 0.759 88 L CB -0.536 41.717 42.059 0.324 0.000 0.903 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 S N -0.084 115.752 115.700 0.226 0.000 2.355 89 S HA -0.203 4.267 4.470 0.001 0.000 0.222 89 S C 1.783 176.485 174.600 0.171 0.000 1.031 89 S CA 1.469 59.816 58.200 0.244 0.000 0.993 89 S CB -0.073 63.274 63.200 0.245 0.000 0.859 89 S HN 0.456 nan 8.310 nan 0.000 0.453 90 E N 0.482 120.746 120.200 0.108 0.000 2.085 90 E HA -0.170 4.180 4.350 0.001 0.000 0.194 90 E C 2.131 178.733 176.600 0.004 0.000 0.994 90 E CA 1.369 57.791 56.400 0.036 0.000 0.801 90 E CB -0.349 29.372 29.700 0.035 0.000 0.743 90 E HN 0.452 nan 8.360 nan 0.000 0.453 91 L N 0.561 121.810 121.223 0.044 0.000 2.046 91 L HA -0.182 4.159 4.340 0.001 0.000 0.208 91 L C 1.974 178.804 176.870 -0.066 0.000 1.077 91 L CA 1.925 56.754 54.840 -0.020 0.000 0.747 91 L CB -0.252 41.796 42.059 -0.017 0.000 0.896 91 L HN 0.073 nan 8.230 nan 0.000 0.432 92 H N -2.404 116.673 119.070 0.012 0.000 2.495 92 H HA -0.117 4.440 4.556 0.001 0.000 0.287 92 H C 2.254 177.528 175.328 -0.089 0.000 1.033 92 H CA 1.468 57.556 56.048 0.067 0.000 1.307 92 H CB -0.260 29.716 29.762 0.357 0.000 1.401 92 H HN 0.541 nan 8.280 nan 0.000 0.555 93 C N 0.153 119.279 119.300 -0.291 0.000 2.631 93 C HA -0.065 4.395 4.460 0.001 0.000 0.283 93 C C 2.232 177.065 174.990 -0.261 0.000 1.295 93 C CA 0.886 59.525 59.018 -0.631 0.000 1.697 93 C CB -0.369 26.722 27.740 -1.081 0.000 2.128 93 C HN 0.499 nan 8.230 nan 0.000 0.503 94 D N 0.326 120.620 120.400 -0.177 0.000 2.183 94 D HA -0.032 4.609 4.640 0.001 0.000 0.203 94 D C 2.245 178.433 176.300 -0.186 0.000 0.969 94 D CA 1.113 55.069 54.000 -0.072 0.000 0.842 94 D CB -0.119 40.691 40.800 0.016 0.000 0.957 94 D HN 0.446 nan 8.370 nan 0.000 0.484 95 K N -0.450 119.755 120.400 -0.325 0.000 2.286 95 K HA 0.266 4.587 4.320 0.001 0.000 0.203 95 K C 2.024 178.222 176.600 -0.671 0.000 1.078 95 K CA 0.155 56.209 56.287 -0.389 0.000 0.957 95 K CB 0.023 32.410 32.500 -0.187 0.000 1.018 95 K HN 0.150 nan 8.250 nan 0.000 0.484 96 L N 0.688 121.608 121.223 -0.506 0.000 2.477 96 L HA 0.115 4.455 4.340 0.001 0.000 0.220 96 L C -0.339 176.421 176.870 -0.183 0.000 1.106 96 L CA 0.073 54.718 54.840 -0.325 0.000 0.851 96 L CB -0.454 41.447 42.059 -0.264 0.000 0.994 96 L HN 0.318 nan 8.230 nan 0.000 0.462 97 H N -0.837 118.273 119.070 0.067 0.000 2.692 97 H HA -0.106 4.451 4.556 0.001 0.000 0.316 97 H C -0.327 175.140 175.328 0.232 0.000 1.176 97 H CA 0.157 56.282 56.048 0.128 0.000 1.142 97 H CB -2.189 27.641 29.762 0.114 0.000 1.475 97 H HN 0.062 nan 8.280 nan 0.000 0.423 98 V N 1.470 121.520 119.914 0.227 0.000 2.364 98 V HA 0.049 4.169 4.120 0.001 0.000 0.272 98 V C 0.964 177.100 176.094 0.070 0.000 1.036 98 V CA -0.655 61.663 62.300 0.029 0.000 0.880 98 V CB 1.784 33.503 31.823 -0.173 0.000 0.991 98 V HN 0.291 nan 8.190 nan 0.000 0.460 99 D N 8.086 128.527 120.400 0.068 0.000 2.472 99 D HA 0.075 4.716 4.640 0.001 0.000 0.248 99 D C -1.460 174.580 176.300 -0.434 0.000 1.174 99 D CA -1.657 52.297 54.000 -0.078 0.000 0.883 99 D CB 1.757 42.574 40.800 0.030 0.000 1.149 99 D HN 0.235 nan 8.370 nan 0.000 0.488 100 P HA -0.126 nan 4.420 nan 0.000 0.225 100 P C 0.964 177.950 177.300 -0.525 0.000 1.148 100 P CA 0.638 63.205 63.100 -0.888 0.000 0.779 100 P CB 0.295 31.646 31.700 -0.581 0.000 0.780 101 E N 0.541 120.559 120.200 -0.304 0.000 2.160 101 E HA -0.205 4.146 4.350 0.001 0.000 0.195 101 E C 1.768 178.264 176.600 -0.173 0.000 0.991 101 E CA 1.319 57.623 56.400 -0.161 0.000 0.810 101 E CB -0.986 28.672 29.700 -0.071 0.000 0.742 101 E HN 0.156 nan 8.360 nan 0.000 0.466 102 N N -0.390 118.149 118.700 -0.268 0.000 2.205 102 N HA -0.154 4.586 4.740 0.001 0.000 0.186 102 N C 1.394 176.826 175.510 -0.130 0.000 1.015 102 N CA 1.175 54.106 53.050 -0.199 0.000 0.862 102 N CB -0.301 38.056 38.487 -0.218 0.000 0.986 102 N HN 0.251 nan 8.380 nan 0.000 0.429 103 F N 1.500 121.401 119.950 -0.081 0.000 2.186 103 F HA -0.011 4.516 4.527 0.001 0.000 0.299 103 F C 2.412 178.164 175.800 -0.079 0.000 1.090 103 F CA 0.619 58.559 58.000 -0.100 0.000 1.307 103 F CB -0.644 38.272 39.000 -0.141 0.000 1.019 103 F HN -0.060 nan 8.300 nan 0.000 0.489 104 R N 0.105 120.650 120.500 0.074 0.000 2.073 104 R HA -0.033 4.308 4.340 0.001 0.000 0.229 104 R C 2.238 178.528 176.300 -0.017 0.000 1.120 104 R CA 0.935 57.052 56.100 0.028 0.000 0.967 104 R CB -0.633 29.668 30.300 0.002 0.000 0.862 104 R HN 0.265 nan 8.270 nan 0.000 0.436 105 L N 0.367 121.539 121.223 -0.084 0.000 2.046 105 L HA -0.195 4.145 4.340 0.001 0.000 0.208 105 L C 2.329 179.162 176.870 -0.061 0.000 1.077 105 L CA 0.844 55.572 54.840 -0.186 0.000 0.747 105 L CB -0.477 41.350 42.059 -0.386 0.000 0.896 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.302 121.518 121.223 -0.012 0.000 2.046 106 L HA -0.060 4.280 4.340 0.001 0.000 0.208 106 L C 2.383 179.251 176.870 -0.003 0.000 1.077 106 L CA 2.092 56.940 54.840 0.013 0.000 0.747 106 L CB -1.147 40.935 42.059 0.039 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.529 108.279 108.800 0.013 0.000 2.469 107 G HA2 -0.355 3.606 3.960 0.001 0.000 0.219 107 G HA3 -0.355 3.606 3.960 0.001 0.000 0.219 107 G C 1.439 176.368 174.900 0.048 0.000 1.150 107 G CA 1.052 46.168 45.100 0.026 0.000 0.763 107 G HN 0.476 nan 8.290 nan 0.000 0.561 108 N N 0.084 118.815 118.700 0.051 0.000 2.216 108 N HA -0.053 4.688 4.740 0.001 0.000 0.183 108 N C 2.308 177.864 175.510 0.076 0.000 1.017 108 N CA 0.864 53.960 53.050 0.076 0.000 0.861 108 N CB -0.417 38.117 38.487 0.077 0.000 0.986 108 N HN 0.200 nan 8.380 nan 0.000 0.428 109 V N 1.273 121.231 119.914 0.074 0.000 2.427 109 V HA -0.142 3.978 4.120 0.001 0.000 0.248 109 V C 2.275 178.371 176.094 0.003 0.000 1.051 109 V CA 0.886 63.221 62.300 0.059 0.000 1.048 109 V CB -0.453 31.417 31.823 0.079 0.000 0.666 109 V HN 0.197 nan 8.190 nan 0.000 0.456 110 L N -0.093 121.120 121.223 -0.017 0.000 2.056 110 L HA -0.083 4.257 4.340 0.001 0.000 0.207 110 L C 2.340 179.182 176.870 -0.045 0.000 1.078 110 L CA 1.789 56.597 54.840 -0.054 0.000 0.749 110 L CB -0.485 41.504 42.059 -0.117 0.000 0.901 110 L HN 0.111 nan 8.230 nan 0.000 0.433 111 V N -1.123 118.799 119.914 0.013 0.000 2.407 111 V HA -0.348 3.772 4.120 0.001 0.000 0.248 111 V C 2.628 178.664 176.094 -0.098 0.000 1.055 111 V CA 1.861 64.173 62.300 0.020 0.000 1.049 111 V CB -0.702 31.229 31.823 0.179 0.000 0.662 111 V HN 0.650 nan 8.190 nan 0.000 0.455 112 C N -0.855 118.426 119.300 -0.033 0.000 2.429 112 C HA -0.108 4.352 4.460 0.001 0.000 0.277 112 C C 2.735 177.672 174.990 -0.088 0.000 1.262 112 C CA 0.856 59.847 59.018 -0.044 0.000 1.733 112 C CB -0.813 26.918 27.740 -0.015 0.000 2.010 112 C HN 0.441 nan 8.230 nan 0.000 0.483 113 V N 0.970 120.833 119.914 -0.086 0.000 2.343 113 V HA -0.210 3.911 4.120 0.001 0.000 0.247 113 V C 2.320 178.342 176.094 -0.119 0.000 1.051 113 V CA 1.785 64.047 62.300 -0.063 0.000 1.036 113 V CB -0.582 31.200 31.823 -0.069 0.000 0.654 113 V HN 0.561 nan 8.190 nan 0.000 0.451 114 L N 0.011 121.082 121.223 -0.253 0.000 2.083 114 L HA -0.162 4.179 4.340 0.001 0.000 0.209 114 L C 2.688 179.270 176.870 -0.480 0.000 1.083 114 L CA 1.520 56.156 54.840 -0.342 0.000 0.752 114 L CB -0.772 40.932 42.059 -0.592 0.000 0.899 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 A N -1.150 121.278 122.820 -0.654 0.000 1.930 115 A HA -0.254 4.066 4.320 0.001 0.000 0.217 115 A C 2.251 179.822 177.584 -0.021 0.000 1.175 115 A CA 1.459 53.300 52.037 -0.327 0.000 0.627 115 A CB -0.872 18.075 19.000 -0.089 0.000 0.815 115 A HN 0.504 nan 8.150 nan 0.000 0.443 116 H N -2.138 116.856 119.070 -0.126 0.000 2.389 116 H HA -0.191 4.365 4.556 0.001 0.000 0.299 116 H C 2.102 177.359 175.328 -0.119 0.000 1.081 116 H CA 1.867 57.862 56.048 -0.088 0.000 1.345 116 H CB -0.016 29.697 29.762 -0.082 0.000 1.393 116 H HN 0.707 nan 8.280 nan 0.000 0.520 117 H N -0.967 117.910 119.070 -0.321 0.000 2.395 117 H HA -0.071 4.485 4.556 0.001 0.000 0.299 117 H C 1.032 175.965 175.328 -0.658 0.000 1.070 117 H CA 1.859 57.553 56.048 -0.589 0.000 1.356 117 H CB 0.119 29.424 29.762 -0.762 0.000 1.401 117 H HN 0.237 nan 8.280 nan 0.000 0.524 118 F N -0.966 118.953 119.950 -0.051 0.000 2.706 118 F HA 0.268 4.796 4.527 0.001 0.000 0.308 118 F C 1.942 177.750 175.800 0.014 0.000 1.095 118 F CA 0.499 58.494 58.000 -0.010 0.000 1.244 118 F CB 0.190 39.240 39.000 0.083 0.000 1.063 118 F HN 0.368 nan 8.300 nan 0.000 0.582 119 G N 2.117 110.997 108.800 0.133 0.000 2.672 119 G HA2 -0.492 3.469 3.960 0.001 0.000 0.324 119 G HA3 -0.492 3.469 3.960 0.001 0.000 0.324 119 G C 1.473 176.479 174.900 0.178 0.000 1.286 119 G CA 1.044 46.214 45.100 0.116 0.000 1.004 119 G HN 0.474 nan 8.290 nan 0.000 0.548 120 K N 1.011 121.484 120.400 0.122 0.000 2.280 120 K HA -0.023 4.297 4.320 0.001 0.000 0.202 120 K C 2.112 178.788 176.600 0.127 0.000 1.047 120 K CA 2.132 58.485 56.287 0.111 0.000 0.942 120 K CB -0.117 32.425 32.500 0.070 0.000 0.739 120 K HN 0.635 nan 8.250 nan 0.000 0.457 121 E N 0.267 120.565 120.200 0.163 0.000 2.347 121 E HA -0.123 4.227 4.350 0.001 0.000 0.196 121 E C -0.329 176.371 176.600 0.166 0.000 1.008 121 E CA 0.092 56.577 56.400 0.142 0.000 0.852 121 E CB 0.027 29.818 29.700 0.152 0.000 0.783 121 E HN 0.370 nan 8.360 nan 0.000 0.505 122 F N 2.788 122.783 119.950 0.074 0.000 2.626 122 F HA 0.112 4.639 4.527 0.001 0.000 0.353 122 F C 0.140 175.971 175.800 0.052 0.000 1.230 122 F CA -0.328 57.705 58.000 0.055 0.000 1.298 122 F CB -0.381 38.678 39.000 0.098 0.000 1.670 122 F HN -0.165 nan 8.300 nan 0.000 0.633 123 T N 1.864 116.330 114.554 -0.145 0.000 2.813 123 T HA 0.227 4.578 4.350 0.001 0.000 0.297 123 T C -1.590 172.991 174.700 -0.199 0.000 1.036 123 T CA -1.490 60.544 62.100 -0.110 0.000 1.044 123 T CB 1.133 69.961 68.868 -0.067 0.000 0.993 123 T HN 0.163 nan 8.240 nan 0.000 0.535 124 P HA -0.038 nan 4.420 nan 0.000 0.215 124 P C -1.474 175.760 177.300 -0.111 0.000 1.157 124 P CA 1.360 64.407 63.100 -0.089 0.000 0.874 124 P CB -1.147 30.534 31.700 -0.033 0.000 0.790 125 P HA -0.064 nan 4.420 nan 0.000 0.219 125 P C 1.545 178.784 177.300 -0.102 0.000 1.150 125 P CA 0.888 63.943 63.100 -0.076 0.000 0.814 125 P CB -0.351 31.317 31.700 -0.053 0.000 0.787 126 V N 0.128 119.938 119.914 -0.173 0.000 2.379 126 V HA -0.242 3.879 4.120 0.001 0.000 0.245 126 V C 2.728 178.654 176.094 -0.279 0.000 1.044 126 V CA 1.818 64.004 62.300 -0.190 0.000 1.036 126 V CB -1.173 30.496 31.823 -0.257 0.000 0.664 126 V HN 0.192 nan 8.190 nan 0.000 0.453 127 Q N 0.318 119.769 119.800 -0.582 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 127 Q C 2.239 178.231 176.000 -0.013 0.000 0.978 127 Q CA 2.124 57.683 55.803 -0.405 0.000 0.844 127 Q CB -0.296 28.274 28.738 -0.280 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.426 128 A N 0.983 123.781 122.820 -0.037 0.000 1.908 128 A HA -0.158 4.162 4.320 0.001 0.000 0.218 128 A C 2.325 179.926 177.584 0.027 0.000 1.181 128 A CA 1.880 53.924 52.037 0.012 0.000 0.627 128 A CB -1.048 17.946 19.000 -0.009 0.000 0.818 128 A HN 0.602 nan 8.150 nan 0.000 0.445 129 A N -1.595 121.231 122.820 0.010 0.000 1.877 129 A HA -0.111 4.210 4.320 0.001 0.000 0.216 129 A C 2.104 179.669 177.584 -0.031 0.000 1.186 129 A CA 1.585 53.605 52.037 -0.030 0.000 0.620 129 A CB -0.832 18.135 19.000 -0.056 0.000 0.822 129 A HN 0.595 nan 8.150 nan 0.000 0.443 130 Y N 0.093 120.422 120.300 0.049 0.000 2.293 130 Y HA -0.193 4.358 4.550 0.001 0.000 0.291 130 Y C 2.840 178.816 175.900 0.127 0.000 1.137 130 Y CA 1.624 59.807 58.100 0.139 0.000 1.202 130 Y CB 0.039 38.678 38.460 0.299 0.000 0.990 130 Y HN 0.321 nan 8.280 nan 0.000 0.537 131 Q N 0.360 120.295 119.800 0.225 0.000 2.119 131 Q HA -0.177 4.164 4.340 0.001 0.000 0.201 131 Q C 1.995 178.049 176.000 0.091 0.000 0.972 131 Q CA 1.328 57.225 55.803 0.158 0.000 0.847 131 Q CB -0.242 28.569 28.738 0.122 0.000 0.903 131 Q HN 0.480 nan 8.270 nan 0.000 0.433 132 K N -0.074 120.354 120.400 0.047 0.000 2.097 132 K HA -0.076 4.245 4.320 0.001 0.000 0.206 132 K C 2.174 178.770 176.600 -0.007 0.000 1.049 132 K CA 1.052 57.346 56.287 0.012 0.000 0.933 132 K CB 0.008 32.498 32.500 -0.017 0.000 0.717 132 K HN -0.035 nan 8.250 nan 0.000 0.442 133 V N 1.082 120.976 119.914 -0.035 0.000 2.358 133 V HA -0.206 3.915 4.120 0.001 0.000 0.246 133 V C 2.272 178.379 176.094 0.022 0.000 1.047 133 V CA 1.781 64.037 62.300 -0.073 0.000 1.035 133 V CB -0.377 31.323 31.823 -0.205 0.000 0.658 133 V HN 0.247 nan 8.190 nan 0.000 0.452 134 V N -0.844 119.147 119.914 0.128 0.000 2.548 134 V HA -0.052 4.068 4.120 0.001 0.000 0.249 134 V C 2.457 178.599 176.094 0.080 0.000 1.055 134 V CA 1.700 64.101 62.300 0.169 0.000 1.065 134 V CB -1.226 30.711 31.823 0.189 0.000 0.681 134 V HN 0.361 nan 8.190 nan 0.000 0.462 135 A N 1.486 124.342 122.820 0.059 0.000 1.930 135 A HA 0.078 4.399 4.320 0.001 0.000 0.217 135 A C 2.387 179.976 177.584 0.008 0.000 1.175 135 A CA 1.878 53.937 52.037 0.036 0.000 0.627 135 A CB -1.464 17.558 19.000 0.037 0.000 0.815 135 A HN 0.683 nan 8.150 nan 0.000 0.443 136 G N -0.473 108.323 108.800 -0.006 0.000 2.421 136 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 136 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 136 G C 1.520 176.380 174.900 -0.066 0.000 1.171 136 G CA 1.287 46.369 45.100 -0.029 0.000 0.775 136 G HN 0.309 nan 8.290 nan 0.000 0.543 137 V N 1.625 121.481 119.914 -0.098 0.000 2.295 137 V HA -0.131 3.990 4.120 0.001 0.000 0.246 137 V C 3.356 179.280 176.094 -0.283 0.000 1.049 137 V CA 2.055 64.209 62.300 -0.244 0.000 1.024 137 V CB -0.985 30.721 31.823 -0.195 0.000 0.648 137 V HN 0.479 nan 8.190 nan 0.000 0.447 138 A N 0.491 123.232 122.820 -0.133 0.000 1.892 138 A HA -0.281 4.040 4.320 0.001 0.000 0.218 138 A C 2.056 179.620 177.584 -0.033 0.000 1.188 138 A CA 2.344 54.345 52.037 -0.061 0.000 0.631 138 A CB -0.782 18.256 19.000 0.063 0.000 0.822 138 A HN 0.597 nan 8.150 nan 0.000 0.447 139 N N 0.316 119.006 118.700 -0.018 0.000 2.120 139 N HA -0.096 4.645 4.740 0.001 0.000 0.188 139 N C 1.853 177.380 175.510 0.028 0.000 1.024 139 N CA 1.680 54.743 53.050 0.021 0.000 0.852 139 N CB -0.632 37.868 38.487 0.022 0.000 1.003 139 N HN 0.482 nan 8.380 nan 0.000 0.424 140 A N 0.769 123.565 122.820 -0.039 0.000 1.930 140 A HA -0.011 4.310 4.320 0.001 0.000 0.217 140 A C 2.285 179.870 177.584 0.002 0.000 1.175 140 A CA 0.834 52.867 52.037 -0.007 0.000 0.627 140 A CB -0.686 18.326 19.000 0.020 0.000 0.815 140 A HN 0.236 nan 8.150 nan 0.000 0.443 141 L N -1.097 119.996 121.223 -0.216 0.000 2.362 141 L HA -0.097 4.244 4.340 0.001 0.000 0.219 141 L C 2.604 179.519 176.870 0.075 0.000 1.134 141 L CA 0.769 55.425 54.840 -0.308 0.000 0.807 141 L CB -0.162 41.226 42.059 -1.119 0.000 0.927 141 L HN 0.447 nan 8.230 nan 0.000 0.447 142 A N -2.319 120.584 122.820 0.139 0.000 2.267 142 A HA -0.087 4.234 4.320 0.001 0.000 0.213 142 A C 2.022 179.782 177.584 0.292 0.000 1.192 142 A CA 0.005 52.136 52.037 0.156 0.000 0.851 142 A CB -0.604 18.399 19.000 0.005 0.000 0.881 142 A HN 0.389 nan 8.150 nan 0.000 0.494 143 H N 0.479 119.658 119.070 0.182 0.000 2.421 143 H HA -0.018 4.538 4.556 0.001 0.000 0.298 143 H C 0.622 176.069 175.328 0.198 0.000 1.087 143 H CA 1.279 57.418 56.048 0.152 0.000 1.330 143 H CB 0.322 30.145 29.762 0.101 0.000 1.388 143 H HN 0.197 nan 8.280 nan 0.000 0.526 144 K N 0.503 121.053 120.400 0.250 0.000 2.387 144 K HA 0.021 4.342 4.320 0.001 0.000 0.198 144 K C -0.519 176.222 176.600 0.235 0.000 1.022 144 K CA -0.231 56.148 56.287 0.153 0.000 1.128 144 K CB -0.227 32.361 32.500 0.147 0.000 0.853 144 K HN 0.193 nan 8.250 nan 0.000 0.523 145 Y N 1.935 122.318 120.300 0.138 0.000 2.497 145 Y HA 0.006 4.557 4.550 0.001 0.000 0.334 145 Y C 1.146 177.151 175.900 0.176 0.000 1.199 145 Y CA 0.248 58.443 58.100 0.158 0.000 1.425 145 Y CB 0.383 38.902 38.460 0.099 0.000 1.291 145 Y HN 0.298 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496