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 3fjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLCMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.117 121.840 118.700 0.038 0.000 2.444 2 N HA 0.507 5.247 4.740 -0.001 0.000 0.271 2 N C -0.622 174.819 175.510 -0.114 0.000 1.069 2 N CA 0.085 53.130 53.050 -0.009 0.000 0.965 2 N CB 1.717 40.220 38.487 0.027 0.000 1.092 2 N HN 0.304 nan 8.380 nan 0.000 0.476 3 L N 3.431 124.564 121.223 -0.150 0.000 2.334 3 L HA 0.568 4.908 4.340 -0.001 0.000 0.273 3 L C -1.908 174.905 176.870 -0.095 0.000 1.013 3 L CA -1.843 52.887 54.840 -0.183 0.000 0.816 3 L CB 1.752 43.659 42.059 -0.253 0.000 1.278 3 L HN 0.264 nan 8.230 nan 0.000 0.431 4 P HA 0.309 nan 4.420 nan 0.000 0.276 4 P C -2.655 174.610 177.300 -0.059 0.000 1.252 4 P CA -1.230 61.836 63.100 -0.058 0.000 0.802 4 P CB 0.106 31.776 31.700 -0.051 0.000 1.035 5 P HA 0.489 nan 4.420 nan 0.000 0.277 5 P C 0.032 177.291 177.300 -0.069 0.000 1.240 5 P CA 0.193 63.262 63.100 -0.051 0.000 0.798 5 P CB 0.832 32.514 31.700 -0.031 0.000 0.979 6 G N 1.197 109.939 108.800 -0.096 0.000 2.357 6 G HA2 0.307 4.266 3.960 -0.001 0.000 0.289 6 G HA3 0.307 4.266 3.960 -0.001 0.000 0.289 6 G C -1.716 173.042 174.900 -0.238 0.000 1.302 6 G CA -0.391 44.630 45.100 -0.132 0.000 0.936 6 G HN 0.984 nan 8.290 nan 0.000 0.513 7 N N -3.138 115.376 118.700 -0.311 0.000 3.020 7 N HA 0.608 5.347 4.740 -0.001 0.000 0.248 7 N C -0.702 174.513 175.510 -0.492 0.000 1.480 7 N CA -0.929 51.856 53.050 -0.442 0.000 0.874 7 N CB 0.880 39.255 38.487 -0.186 0.000 1.433 7 N HN 0.468 nan 8.380 nan 0.000 0.530 8 Y N -0.605 119.719 120.300 0.039 0.000 2.555 8 Y HA 0.423 4.972 4.550 -0.001 0.000 0.259 8 Y C 1.096 177.016 175.900 0.033 0.000 1.179 8 Y CA -0.639 57.486 58.100 0.042 0.000 1.230 8 Y CB 0.139 38.631 38.460 0.054 0.000 1.146 8 Y HN 0.488 nan 8.280 nan 0.000 0.526 9 K N 1.085 121.535 120.400 0.084 0.000 2.074 9 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 9 K C 0.281 176.918 176.600 0.060 0.000 1.048 9 K CA 1.381 57.707 56.287 0.065 0.000 0.926 9 K CB -0.002 32.514 32.500 0.027 0.000 0.713 9 K HN 0.245 nan 8.250 nan 0.000 0.444 10 K N 0.304 120.738 120.400 0.055 0.000 2.350 10 K HA 0.329 4.648 4.320 -0.001 0.000 0.241 10 K C -2.662 173.972 176.600 0.057 0.000 0.994 10 K CA -2.402 53.912 56.287 0.044 0.000 0.839 10 K CB 1.600 34.116 32.500 0.027 0.000 1.244 10 K HN -0.184 nan 8.250 nan 0.000 0.443 11 P HA 0.151 nan 4.420 nan 0.000 0.277 11 P C -0.946 176.381 177.300 0.046 0.000 1.276 11 P CA -0.237 62.885 63.100 0.037 0.000 0.788 11 P CB 0.713 32.419 31.700 0.010 0.000 1.114 12 K N -0.697 119.733 120.400 0.051 0.000 2.533 12 K HA 0.564 4.883 4.320 -0.001 0.000 0.284 12 K C -0.660 175.995 176.600 0.093 0.000 1.025 12 K CA -0.795 55.538 56.287 0.076 0.000 0.900 12 K CB 1.164 33.724 32.500 0.099 0.000 1.519 12 K HN 0.399 nan 8.250 nan 0.000 0.432 13 L N 1.694 123.015 121.223 0.164 0.000 2.346 13 L HA 0.537 4.876 4.340 -0.001 0.000 0.274 13 L C -0.370 176.714 176.870 0.357 0.000 1.007 13 L CA -0.956 54.055 54.840 0.285 0.000 0.818 13 L CB 1.274 43.550 42.059 0.362 0.000 1.284 13 L HN 0.274 nan 8.230 nan 0.000 0.424 14 L N 3.479 124.923 121.223 0.368 0.000 2.297 14 L HA 0.342 4.681 4.340 -0.001 0.000 0.277 14 L C -0.885 176.247 176.870 0.436 0.000 1.040 14 L CA -0.493 54.562 54.840 0.359 0.000 0.867 14 L CB 0.599 42.713 42.059 0.092 0.000 1.244 14 L HN 0.471 nan 8.230 nan 0.000 0.433 15 Y N 3.292 123.670 120.300 0.129 0.000 2.308 15 Y HA 0.333 4.883 4.550 -0.001 0.000 0.329 15 Y C -0.220 175.540 175.900 -0.233 0.000 1.111 15 Y CA -0.475 57.441 58.100 -0.306 0.000 1.179 15 Y CB 1.361 39.540 38.460 -0.467 0.000 1.201 15 Y HN 0.554 nan 8.280 nan 0.000 0.483 16 C N 6.048 124.668 119.300 -1.133 0.000 2.322 16 C HA 0.365 4.825 4.460 -0.001 0.000 0.324 16 C C 1.273 175.598 174.990 -1.108 0.000 1.249 16 C CA -0.292 58.072 59.018 -1.091 0.000 1.453 16 C CB -0.152 26.928 27.740 -1.100 0.000 2.145 16 C HN 1.079 nan 8.230 nan 0.000 0.466 17 S N 3.441 118.699 115.700 -0.735 0.000 2.419 17 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 17 S C 1.945 176.364 174.600 -0.303 0.000 1.019 17 S CA 1.885 59.854 58.200 -0.385 0.000 0.982 17 S CB -0.383 62.765 63.200 -0.086 0.000 0.789 17 S HN 0.931 nan 8.310 nan 0.000 0.490 18 N N 1.299 119.794 118.700 -0.341 0.000 2.049 18 N HA -0.140 4.600 4.740 -0.001 0.000 0.198 18 N C 1.257 176.684 175.510 -0.137 0.000 1.030 18 N CA 1.988 54.901 53.050 -0.228 0.000 0.870 18 N CB -0.482 37.854 38.487 -0.250 0.000 1.045 18 N HN 0.419 nan 8.380 nan 0.000 0.434 19 G N -3.418 105.317 108.800 -0.108 0.000 3.443 19 G HA2 0.383 4.343 3.960 -0.001 0.000 0.252 19 G HA3 0.383 4.343 3.960 -0.001 0.000 0.252 19 G C 0.414 175.160 174.900 -0.257 0.000 1.015 19 G CA 0.277 45.364 45.100 -0.022 0.000 0.891 19 G HN 0.635 nan 8.290 nan 0.000 0.510 20 G N 0.449 109.041 108.800 -0.345 0.000 2.248 20 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.263 20 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.263 20 G C -0.154 174.459 174.900 -0.478 0.000 1.082 20 G CA 0.207 45.070 45.100 -0.394 0.000 0.863 20 G HN 0.752 nan 8.290 nan 0.000 0.495 21 H N -1.559 117.249 119.070 -0.438 0.000 2.567 21 H HA 0.726 5.281 4.556 -0.001 0.000 0.345 21 H C -0.383 174.733 175.328 -0.354 0.000 1.169 21 H CA -0.808 55.107 56.048 -0.223 0.000 1.227 21 H CB 1.014 30.707 29.762 -0.113 0.000 1.607 21 H HN 0.126 nan 8.280 nan 0.000 0.534 22 F N 1.346 121.434 119.950 0.229 0.000 2.404 22 F HA 0.187 4.713 4.527 -0.002 0.000 0.354 22 F C -0.125 175.784 175.800 0.182 0.000 1.122 22 F CA -0.877 57.255 58.000 0.221 0.000 1.080 22 F CB 0.914 40.031 39.000 0.195 0.000 1.131 22 F HN 0.282 nan 8.300 nan 0.000 0.471 23 L N 5.186 126.596 121.223 0.311 0.000 2.525 23 L HA 0.203 4.542 4.340 -0.001 0.000 0.278 23 L C -0.016 176.948 176.870 0.158 0.000 1.218 23 L CA 0.548 55.508 54.840 0.200 0.000 0.878 23 L CB 0.138 42.259 42.059 0.105 0.000 1.127 23 L HN 0.721 nan 8.230 nan 0.000 0.492 24 R N 5.121 125.685 120.500 0.106 0.000 2.744 24 R HA 0.635 4.974 4.340 -0.001 0.000 0.279 24 R C -1.506 174.818 176.300 0.041 0.000 0.977 24 R CA -0.725 55.433 56.100 0.095 0.000 0.906 24 R CB 1.201 31.575 30.300 0.122 0.000 1.197 24 R HN 0.745 nan 8.270 nan 0.000 0.463 25 I N 6.170 126.763 120.570 0.038 0.000 2.464 25 I HA 0.221 4.390 4.170 -0.001 0.000 0.277 25 I C -0.027 176.067 176.117 -0.038 0.000 1.040 25 I CA -0.604 60.696 61.300 0.001 0.000 1.153 25 I CB 1.312 39.306 38.000 -0.010 0.000 1.274 25 I HN 0.463 nan 8.210 nan 0.000 0.469 26 L N 6.738 127.900 121.223 -0.101 0.000 2.474 26 L HA 0.127 4.467 4.340 -0.001 0.000 0.259 26 L C -1.170 175.555 176.870 -0.241 0.000 1.232 26 L CA -1.117 53.557 54.840 -0.276 0.000 0.821 26 L CB 0.172 42.123 42.059 -0.182 0.000 1.108 26 L HN 0.269 nan 8.230 nan 0.000 0.495 27 P HA -0.164 nan 4.420 nan 0.000 0.216 27 P C 0.572 177.837 177.300 -0.059 0.000 1.150 27 P CA 1.162 64.175 63.100 -0.146 0.000 0.837 27 P CB 0.016 31.639 31.700 -0.129 0.000 0.786 28 D N -1.941 118.424 120.400 -0.059 0.000 2.349 28 D HA 0.064 4.703 4.640 -0.001 0.000 0.224 28 D C 1.378 177.683 176.300 0.009 0.000 1.029 28 D CA 0.684 54.673 54.000 -0.018 0.000 0.879 28 D CB -0.852 39.935 40.800 -0.021 0.000 0.906 28 D HN 0.247 nan 8.370 nan 0.000 0.528 29 G N -0.729 108.079 108.800 0.013 0.000 2.195 29 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.224 29 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.224 29 G C 0.422 175.364 174.900 0.069 0.000 0.990 29 G CA 0.126 45.266 45.100 0.066 0.000 0.639 29 G HN 0.442 nan 8.290 nan 0.000 0.514 30 T N 1.118 115.685 114.554 0.022 0.000 2.916 30 T HA 0.467 4.816 4.350 -0.001 0.000 0.303 30 T C 0.275 174.983 174.700 0.013 0.000 1.025 30 T CA 0.411 62.522 62.100 0.017 0.000 1.142 30 T CB 2.004 70.866 68.868 -0.010 0.000 0.947 30 T HN 0.519 nan 8.240 nan 0.000 0.544 31 V N 5.131 125.060 119.914 0.025 0.000 2.540 31 V HA 0.644 4.763 4.120 -0.001 0.000 0.302 31 V C -0.341 175.755 176.094 0.003 0.000 1.035 31 V CA -0.687 61.621 62.300 0.012 0.000 0.873 31 V CB 1.901 33.733 31.823 0.015 0.000 0.992 31 V HN 1.117 nan 8.190 nan 0.000 0.428 32 D N 2.963 123.365 120.400 0.003 0.000 3.182 32 D HA 0.505 5.144 4.640 -0.001 0.000 0.352 32 D C -0.307 175.999 176.300 0.010 0.000 1.421 32 D CA -0.024 53.968 54.000 -0.013 0.000 0.912 32 D CB 1.345 42.132 40.800 -0.022 0.000 1.461 32 D HN 0.766 nan 8.370 nan 0.000 0.548 33 G N -1.741 107.047 108.800 -0.021 0.000 2.605 33 G HA2 0.594 4.553 3.960 -0.001 0.000 0.296 33 G HA3 0.594 4.553 3.960 -0.001 0.000 0.296 33 G C -1.415 173.569 174.900 0.140 0.000 1.304 33 G CA -0.400 44.733 45.100 0.055 0.000 0.941 33 G HN 0.594 nan 8.290 nan 0.000 0.475 34 T N -1.190 113.544 114.554 0.300 0.000 2.923 34 T HA 0.408 4.757 4.350 -0.001 0.000 0.311 34 T C 0.599 175.528 174.700 0.382 0.000 1.183 34 T CA -0.640 61.658 62.100 0.330 0.000 1.020 34 T CB 1.667 70.666 68.868 0.219 0.000 1.165 34 T HN 0.399 nan 8.240 nan 0.000 0.482 35 R N 1.137 121.796 120.500 0.266 0.000 2.297 35 R HA 0.100 4.440 4.340 -0.001 0.000 0.197 35 R C -0.147 176.297 176.300 0.240 0.000 0.943 35 R CA 0.004 56.234 56.100 0.218 0.000 1.038 35 R CB 0.054 30.381 30.300 0.046 0.000 0.957 35 R HN 0.525 nan 8.270 nan 0.000 0.484 36 D N 1.415 121.917 120.400 0.171 0.000 2.383 36 D HA 0.008 4.647 4.640 -0.001 0.000 0.245 36 D C 0.795 177.079 176.300 -0.026 0.000 1.263 36 D CA 0.063 54.107 54.000 0.074 0.000 0.936 36 D CB 0.546 41.380 40.800 0.056 0.000 1.053 36 D HN -0.017 nan 8.370 nan 0.000 0.507 37 R N 1.768 122.199 120.500 -0.114 0.000 2.241 37 R HA -0.103 4.236 4.340 -0.001 0.000 0.224 37 R C 1.834 177.989 176.300 -0.240 0.000 1.101 37 R CA 1.125 57.008 56.100 -0.362 0.000 0.995 37 R CB -0.194 29.916 30.300 -0.316 0.000 0.870 37 R HN 0.440 nan 8.270 nan 0.000 0.463 38 S N 0.322 115.947 115.700 -0.125 0.000 2.527 38 S HA -0.073 4.396 4.470 -0.001 0.000 0.222 38 S C 0.696 175.246 174.600 -0.084 0.000 0.985 38 S CA -0.256 57.887 58.200 -0.094 0.000 0.921 38 S CB -0.007 63.159 63.200 -0.056 0.000 0.772 38 S HN 0.126 nan 8.310 nan 0.000 0.529 39 D N 1.796 122.156 120.400 -0.066 0.000 2.533 39 D HA -0.024 4.615 4.640 -0.001 0.000 0.236 39 D C 0.476 176.724 176.300 -0.087 0.000 1.137 39 D CA 0.315 54.298 54.000 -0.027 0.000 0.867 39 D CB 0.749 41.573 40.800 0.040 0.000 1.170 39 D HN 0.281 nan 8.370 nan 0.000 0.474 40 Q N 2.466 122.167 119.800 -0.165 0.000 2.403 40 Q HA -0.046 4.293 4.340 -0.001 0.000 0.203 40 Q C 0.268 176.002 176.000 -0.442 0.000 0.932 40 Q CA 0.498 56.113 55.803 -0.313 0.000 0.945 40 Q CB 0.028 28.539 28.738 -0.379 0.000 1.045 40 Q HN 0.589 nan 8.270 nan 0.000 0.511 41 H N -0.622 118.440 119.070 -0.014 0.000 2.528 41 H HA 0.193 4.748 4.556 -0.001 0.000 0.282 41 H C 1.539 176.867 175.328 0.001 0.000 1.097 41 H CA -0.070 55.973 56.048 -0.009 0.000 1.121 41 H CB 0.368 30.131 29.762 0.001 0.000 1.590 41 H HN 0.192 nan 8.280 nan 0.000 0.553 42 I N -2.379 118.231 120.570 0.066 0.000 4.057 42 I HA 0.203 4.372 4.170 -0.001 0.000 0.334 42 I C -0.247 175.892 176.117 0.037 0.000 1.308 42 I CA -0.224 61.123 61.300 0.078 0.000 1.125 42 I CB 0.350 38.403 38.000 0.087 0.000 1.034 42 I HN -0.117 nan 8.210 nan 0.000 0.401 43 Q N 3.011 122.803 119.800 -0.012 0.000 2.296 43 Q HA 0.540 4.879 4.340 -0.001 0.000 0.263 43 Q C -0.954 175.035 176.000 -0.019 0.000 1.026 43 Q CA 0.644 56.434 55.803 -0.022 0.000 0.912 43 Q CB 1.191 29.899 28.738 -0.049 0.000 1.198 43 Q HN 0.459 nan 8.270 nan 0.000 0.407 44 L N 2.077 123.294 121.223 -0.010 0.000 2.346 44 L HA 0.529 4.868 4.340 -0.001 0.000 0.274 44 L C -0.354 176.501 176.870 -0.025 0.000 1.007 44 L CA -1.231 53.586 54.840 -0.037 0.000 0.818 44 L CB 1.836 43.859 42.059 -0.061 0.000 1.284 44 L HN 0.413 nan 8.230 nan 0.000 0.424 45 Q N 2.652 122.426 119.800 -0.043 0.000 2.348 45 Q HA 0.567 4.906 4.340 -0.001 0.000 0.265 45 Q C -1.537 174.457 176.000 -0.011 0.000 0.998 45 Q CA -0.355 55.441 55.803 -0.011 0.000 0.831 45 Q CB 1.546 30.268 28.738 -0.026 0.000 1.251 45 Q HN 0.414 nan 8.270 nan 0.000 0.456 46 L N 2.284 123.533 121.223 0.044 0.000 2.360 46 L HA 0.768 5.107 4.340 -0.001 0.000 0.271 46 L C -0.315 176.509 176.870 -0.077 0.000 1.057 46 L CA -0.010 54.831 54.840 0.002 0.000 0.803 46 L CB 1.920 44.022 42.059 0.072 0.000 1.207 46 L HN 0.865 nan 8.230 nan 0.000 0.445 47 S N 0.018 115.588 115.700 -0.216 0.000 2.541 47 S HA 0.905 5.375 4.470 -0.001 0.000 0.271 47 S C -0.758 173.623 174.600 -0.365 0.000 1.133 47 S CA -0.808 57.226 58.200 -0.275 0.000 0.876 47 S CB 1.466 64.680 63.200 0.023 0.000 1.105 47 S HN 0.790 nan 8.310 nan 0.000 0.470 48 A N 0.800 123.371 122.820 -0.413 0.000 2.322 48 A HA 0.775 5.094 4.320 -0.001 0.000 0.269 48 A C 0.592 178.173 177.584 -0.005 0.000 1.094 48 A CA -0.046 51.854 52.037 -0.228 0.000 0.807 48 A CB 0.685 19.652 19.000 -0.055 0.000 1.047 48 A HN 0.949 nan 8.150 nan 0.000 0.487 49 E N 0.309 120.487 120.200 -0.037 0.000 3.722 49 E HA 0.347 4.696 4.350 -0.001 0.000 0.276 49 E C 0.326 176.945 176.600 0.032 0.000 0.942 49 E CA 0.422 56.837 56.400 0.025 0.000 1.088 49 E CB 0.096 29.730 29.700 -0.110 0.000 2.828 49 E HN 0.564 nan 8.360 nan 0.000 0.539 50 S N 0.177 115.887 115.700 0.017 0.000 2.632 50 S HA 0.349 4.818 4.470 -0.001 0.000 0.267 50 S C -0.362 174.294 174.600 0.093 0.000 1.276 50 S CA -0.606 57.628 58.200 0.056 0.000 0.998 50 S CB 1.161 64.389 63.200 0.047 0.000 0.953 50 S HN 0.279 nan 8.310 nan 0.000 0.547 51 V N 1.898 121.900 119.914 0.147 0.000 2.644 51 V HA 0.315 4.434 4.120 -0.001 0.000 0.305 51 V C 1.565 177.805 176.094 0.244 0.000 1.053 51 V CA 1.466 63.891 62.300 0.207 0.000 1.186 51 V CB -0.328 31.664 31.823 0.283 0.000 0.895 51 V HN 1.272 nan 8.190 nan 0.000 0.490 52 G N 3.575 112.437 108.800 0.104 0.000 2.225 52 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 52 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 52 G C 0.026 174.954 174.900 0.047 0.000 0.988 52 G CA 0.237 45.328 45.100 -0.014 0.000 0.625 52 G HN 0.709 nan 8.290 nan 0.000 0.527 53 E N 0.159 120.387 120.200 0.047 0.000 2.191 53 E HA 0.595 4.944 4.350 -0.001 0.000 0.278 53 E C 0.142 176.677 176.600 -0.107 0.000 0.972 53 E CA -0.339 56.046 56.400 -0.026 0.000 0.804 53 E CB 2.655 32.313 29.700 -0.071 0.000 1.110 53 E HN 0.861 nan 8.360 nan 0.000 0.394 54 V N -0.117 119.730 119.914 -0.111 0.000 3.130 54 V HA 0.554 4.673 4.120 -0.001 0.000 0.310 54 V C -1.493 174.469 176.094 -0.219 0.000 1.158 54 V CA -0.921 61.268 62.300 -0.185 0.000 1.029 54 V CB 1.214 32.993 31.823 -0.073 0.000 1.057 54 V HN 0.546 nan 8.190 nan 0.000 0.436 55 Y N 1.579 121.882 120.300 0.005 0.000 2.409 55 Y HA 0.760 5.310 4.550 -0.001 0.000 0.339 55 Y C 0.080 175.977 175.900 -0.004 0.000 1.033 55 Y CA -0.988 57.171 58.100 0.098 0.000 1.094 55 Y CB 1.991 40.542 38.460 0.153 0.000 1.210 55 Y HN 0.575 nan 8.280 nan 0.000 0.456 56 I N 3.847 124.498 120.570 0.136 0.000 2.405 56 I HA 0.308 4.477 4.170 -0.001 0.000 0.280 56 I C -0.494 175.568 176.117 -0.090 0.000 1.027 56 I CA -0.529 60.720 61.300 -0.084 0.000 1.161 56 I CB 0.914 38.734 38.000 -0.300 0.000 1.300 56 I HN 0.401 nan 8.210 nan 0.000 0.463 57 K N 4.131 124.438 120.400 -0.156 0.000 2.221 57 K HA 0.444 4.763 4.320 -0.001 0.000 0.258 57 K C -0.171 176.309 176.600 -0.201 0.000 0.944 57 K CA -0.476 55.627 56.287 -0.307 0.000 0.823 57 K CB 1.801 34.028 32.500 -0.456 0.000 1.113 57 K HN 0.497 nan 8.250 nan 0.000 0.431 58 S N 1.943 117.532 115.700 -0.186 0.000 2.505 58 S HA 0.004 4.473 4.470 -0.001 0.000 0.276 58 S C 1.250 175.791 174.600 -0.098 0.000 1.274 58 S CA -0.118 58.023 58.200 -0.097 0.000 1.053 58 S CB 0.741 63.914 63.200 -0.044 0.000 0.919 58 S HN 0.742 nan 8.310 nan 0.000 0.490 59 T N 2.116 116.627 114.554 -0.071 0.000 2.904 59 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 59 T C 1.453 176.122 174.700 -0.053 0.000 1.059 59 T CA 1.138 63.199 62.100 -0.066 0.000 1.137 59 T CB -0.386 68.450 68.868 -0.053 0.000 0.879 59 T HN 0.662 nan 8.240 nan 0.000 0.467 60 E N 2.226 122.400 120.200 -0.043 0.000 2.072 60 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 60 E C 1.958 178.563 176.600 0.008 0.000 0.985 60 E CA 1.756 58.133 56.400 -0.037 0.000 0.801 60 E CB -0.324 29.325 29.700 -0.086 0.000 0.750 60 E HN 0.754 nan 8.360 nan 0.000 0.452 61 T N -4.291 110.281 114.554 0.030 0.000 3.200 61 T HA 0.388 4.738 4.350 -0.001 0.000 0.284 61 T C 1.280 175.973 174.700 -0.011 0.000 1.009 61 T CA 0.280 62.399 62.100 0.031 0.000 0.907 61 T CB 0.393 69.302 68.868 0.068 0.000 1.120 61 T HN 0.289 nan 8.240 nan 0.000 0.534 62 G N 1.691 110.456 108.800 -0.058 0.000 2.205 62 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.269 62 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.269 62 G C -0.031 174.771 174.900 -0.163 0.000 0.977 62 G CA 0.587 45.622 45.100 -0.108 0.000 0.652 62 G HN 0.713 nan 8.290 nan 0.000 0.539 63 Q N -0.922 118.809 119.800 -0.115 0.000 2.354 63 Q HA 0.544 4.883 4.340 -0.001 0.000 0.244 63 Q C -0.584 175.293 176.000 -0.206 0.000 0.969 63 Q CA -0.273 55.487 55.803 -0.071 0.000 0.885 63 Q CB 0.728 29.466 28.738 0.000 0.000 1.241 63 Q HN 0.413 nan 8.270 nan 0.000 0.461 64 Y N 0.690 120.977 120.300 -0.022 0.000 2.342 64 Y HA 0.271 4.820 4.550 -0.001 0.000 0.334 64 Y C -0.104 175.760 175.900 -0.058 0.000 1.067 64 Y CA -0.923 57.166 58.100 -0.018 0.000 1.128 64 Y CB 0.908 39.371 38.460 0.006 0.000 1.200 64 Y HN 0.492 nan 8.280 nan 0.000 0.464 65 L N 3.412 124.689 121.223 0.089 0.000 2.426 65 L HA 0.450 4.789 4.340 -0.001 0.000 0.271 65 L C -0.784 176.159 176.870 0.121 0.000 1.169 65 L CA 0.140 54.982 54.840 0.003 0.000 0.836 65 L CB -0.025 41.954 42.059 -0.133 0.000 1.112 65 L HN 0.794 nan 8.230 nan 0.000 0.465 66 C N 4.832 124.078 119.300 -0.090 0.000 3.090 66 C HA 0.621 5.080 4.460 -0.001 0.000 0.305 66 C C -0.359 174.623 174.990 -0.013 0.000 1.292 66 C CA -1.075 57.846 59.018 -0.161 0.000 1.482 66 C CB 1.831 29.090 27.740 -0.801 0.000 1.897 66 C HN 0.901 nan 8.230 nan 0.000 0.469 67 M N 2.832 122.520 119.600 0.147 0.000 2.259 67 M HA 0.401 4.880 4.480 -0.001 0.000 0.304 67 M C -1.016 175.482 176.300 0.330 0.000 1.019 67 M CA -0.146 55.311 55.300 0.261 0.000 0.922 67 M CB 1.185 33.955 32.600 0.284 0.000 1.600 67 M HN 0.967 nan 8.290 nan 0.000 0.433 68 D N 2.011 122.629 120.400 0.363 0.000 2.433 68 D HA 0.156 4.796 4.640 -0.001 0.000 0.255 68 D C 0.988 177.415 176.300 0.212 0.000 1.226 68 D CA -0.080 54.101 54.000 0.302 0.000 1.015 68 D CB 0.353 41.248 40.800 0.158 0.000 1.091 68 D HN 0.679 nan 8.370 nan 0.000 0.527 69 T N -4.080 110.604 114.554 0.216 0.000 3.155 69 T HA -0.072 4.277 4.350 -0.001 0.000 0.264 69 T C 0.582 175.408 174.700 0.209 0.000 1.160 69 T CA 0.564 62.807 62.100 0.239 0.000 1.075 69 T CB -0.244 68.765 68.868 0.234 0.000 0.921 69 T HN 0.361 nan 8.240 nan 0.000 0.533 70 D N 0.604 121.040 120.400 0.060 0.000 2.398 70 D HA 0.249 4.888 4.640 -0.001 0.000 0.210 70 D C 1.589 177.642 176.300 -0.411 0.000 1.094 70 D CA 0.654 54.621 54.000 -0.054 0.000 0.839 70 D CB 0.490 41.264 40.800 -0.043 0.000 0.963 70 D HN 0.581 nan 8.370 nan 0.000 0.506 71 G N 1.170 109.674 108.800 -0.494 0.000 2.157 71 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.239 71 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.239 71 G C 0.148 174.855 174.900 -0.322 0.000 0.982 71 G CA -0.142 44.493 45.100 -0.776 0.000 0.650 71 G HN 0.240 nan 8.290 nan 0.000 0.527 72 L N 0.848 121.991 121.223 -0.132 0.000 2.312 72 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 72 L C 0.961 177.904 176.870 0.122 0.000 1.070 72 L CA -0.746 54.081 54.840 -0.022 0.000 0.805 72 L CB 1.275 43.326 42.059 -0.013 0.000 1.174 72 L HN 0.105 nan 8.230 nan 0.000 0.434 73 L N 3.950 125.240 121.223 0.111 0.000 2.375 73 L HA 0.464 4.804 4.340 -0.001 0.000 0.271 73 L C -0.668 176.344 176.870 0.236 0.000 1.107 73 L CA -0.458 54.476 54.840 0.158 0.000 0.806 73 L CB 0.655 42.756 42.059 0.070 0.000 1.146 73 L HN 0.550 nan 8.230 nan 0.000 0.447 74 Y N -0.082 120.255 120.300 0.063 0.000 2.638 74 Y HA 0.763 5.312 4.550 -0.001 0.000 0.335 74 Y C -0.343 175.598 175.900 0.068 0.000 1.155 74 Y CA -1.452 56.676 58.100 0.048 0.000 1.046 74 Y CB 1.140 39.625 38.460 0.042 0.000 1.303 74 Y HN 0.480 nan 8.280 nan 0.000 0.460 75 G N 0.856 109.738 108.800 0.137 0.000 2.332 75 G HA2 0.475 4.434 3.960 -0.001 0.000 0.310 75 G HA3 0.475 4.434 3.960 -0.001 0.000 0.310 75 G C -1.192 173.791 174.900 0.138 0.000 1.123 75 G CA -0.491 44.635 45.100 0.043 0.000 0.873 75 G HN 0.763 nan 8.290 nan 0.000 0.460 76 S N 0.749 116.496 115.700 0.079 0.000 2.568 76 S HA 0.323 4.792 4.470 -0.001 0.000 0.302 76 S C 0.890 175.612 174.600 0.204 0.000 1.082 76 S CA -0.661 57.644 58.200 0.176 0.000 1.009 76 S CB 1.851 65.128 63.200 0.128 0.000 1.069 76 S HN 0.484 nan 8.310 nan 0.000 0.500 77 Q N 1.141 121.046 119.800 0.174 0.000 2.123 77 Q HA 0.065 4.405 4.340 -0.001 0.000 0.199 77 Q C 0.970 177.110 176.000 0.234 0.000 0.966 77 Q CA 1.302 57.203 55.803 0.164 0.000 0.845 77 Q CB -0.292 28.508 28.738 0.103 0.000 0.907 77 Q HN 0.911 nan 8.270 nan 0.000 0.439 78 T N -2.061 112.574 114.554 0.136 0.000 2.887 78 T HA 0.565 4.914 4.350 -0.001 0.000 0.292 78 T C -2.776 171.706 174.700 -0.364 0.000 1.087 78 T CA -2.116 59.958 62.100 -0.045 0.000 1.009 78 T CB 2.466 71.301 68.868 -0.055 0.000 1.203 78 T HN -0.179 nan 8.240 nan 0.000 0.518 79 P HA 0.356 nan 4.420 nan 0.000 0.274 79 P C -1.071 176.075 177.300 -0.257 0.000 1.237 79 P CA -0.266 62.423 63.100 -0.685 0.000 0.793 79 P CB 0.657 31.866 31.700 -0.819 0.000 0.977 80 N N 0.088 118.708 118.700 -0.132 0.000 3.479 80 N HA 0.196 4.936 4.740 -0.001 0.000 0.336 80 N C -0.096 175.398 175.510 -0.027 0.000 1.623 80 N CA -0.693 52.327 53.050 -0.049 0.000 0.759 80 N CB -0.260 38.230 38.487 0.006 0.000 2.016 80 N HN 0.236 nan 8.380 nan 0.000 0.637 81 E N -1.235 118.955 120.200 -0.016 0.000 2.403 81 E HA 0.090 4.439 4.350 -0.001 0.000 0.187 81 E C -0.438 176.127 176.600 -0.058 0.000 1.073 81 E CA 0.156 56.534 56.400 -0.036 0.000 0.888 81 E CB -0.535 29.144 29.700 -0.035 0.000 1.035 81 E HN 0.772 nan 8.360 nan 0.000 0.471 82 E N -0.436 119.739 120.200 -0.041 0.000 3.067 82 E HA 0.122 4.472 4.350 -0.001 0.000 0.188 82 E C 0.333 176.858 176.600 -0.125 0.000 0.964 82 E CA 0.078 56.439 56.400 -0.065 0.000 1.286 82 E CB -0.505 29.237 29.700 0.071 0.000 1.051 82 E HN 0.353 nan 8.360 nan 0.000 0.465 83 C N -0.904 118.335 119.300 -0.102 0.000 3.183 83 C HA 0.487 4.947 4.460 -0.001 0.000 0.285 83 C C 0.665 175.629 174.990 -0.043 0.000 1.313 83 C CA -0.614 58.410 59.018 0.009 0.000 1.711 83 C CB -0.982 26.837 27.740 0.132 0.000 2.135 83 C HN 0.339 nan 8.230 nan 0.000 0.651 84 L N 1.928 122.983 121.223 -0.280 0.000 2.326 84 L HA 0.541 4.880 4.340 -0.001 0.000 0.278 84 L C -0.679 175.895 176.870 -0.493 0.000 1.092 84 L CA 0.095 54.728 54.840 -0.344 0.000 0.810 84 L CB 0.950 42.811 42.059 -0.330 0.000 1.153 84 L HN 0.194 nan 8.230 nan 0.000 0.439 85 F N 2.629 122.521 119.950 -0.097 0.000 2.577 85 F HA 0.466 4.992 4.527 -0.001 0.000 0.318 85 F C -0.273 175.537 175.800 0.017 0.000 1.065 85 F CA -0.724 57.279 58.000 0.005 0.000 0.929 85 F CB 1.695 40.750 39.000 0.092 0.000 1.237 85 F HN 0.135 nan 8.300 nan 0.000 0.468 86 L N 2.085 123.426 121.223 0.197 0.000 2.268 86 L HA 0.321 4.660 4.340 -0.001 0.000 0.289 86 L C -0.000 176.916 176.870 0.077 0.000 1.064 86 L CA -0.268 54.635 54.840 0.106 0.000 0.824 86 L CB 0.782 42.879 42.059 0.062 0.000 1.202 86 L HN 0.615 nan 8.230 nan 0.000 0.433 87 E N 5.097 125.322 120.200 0.043 0.000 2.129 87 E HA 0.239 4.588 4.350 -0.001 0.000 0.283 87 E C -0.724 175.783 176.600 -0.154 0.000 1.080 87 E CA -0.605 55.720 56.400 -0.126 0.000 0.867 87 E CB 0.518 30.263 29.700 0.075 0.000 1.056 87 E HN 0.411 nan 8.360 nan 0.000 0.404 88 R N 3.184 123.572 120.500 -0.188 0.000 2.854 88 R HA 0.381 4.720 4.340 -0.001 0.000 0.271 88 R C -0.619 175.642 176.300 -0.065 0.000 0.994 88 R CA -1.144 54.901 56.100 -0.092 0.000 0.945 88 R CB 1.072 31.388 30.300 0.027 0.000 1.194 88 R HN 0.526 nan 8.270 nan 0.000 0.476 89 L N 1.028 122.233 121.223 -0.030 0.000 2.453 89 L HA 0.366 4.705 4.340 -0.001 0.000 0.261 89 L C -0.393 176.518 176.870 0.069 0.000 1.179 89 L CA 0.303 55.145 54.840 0.003 0.000 0.813 89 L CB 0.596 42.653 42.059 -0.004 0.000 1.110 89 L HN 0.608 nan 8.230 nan 0.000 0.466 90 E N 1.765 122.030 120.200 0.108 0.000 2.304 90 E HA 0.313 4.662 4.350 -0.001 0.000 0.277 90 E C -0.797 175.923 176.600 0.200 0.000 0.898 90 E CA -0.158 56.339 56.400 0.160 0.000 0.764 90 E CB 0.978 30.785 29.700 0.179 0.000 1.216 90 E HN 0.619 nan 8.360 nan 0.000 0.419 91 E N 2.921 123.218 120.200 0.161 0.000 2.791 91 E HA -0.324 4.025 4.350 -0.001 0.000 0.271 91 E C -0.508 176.174 176.600 0.137 0.000 1.044 91 E CA 0.775 57.274 56.400 0.165 0.000 0.814 91 E CB -1.548 28.306 29.700 0.257 0.000 1.400 91 E HN 0.819 nan 8.360 nan 0.000 0.423 92 N N -2.591 116.170 118.700 0.101 0.000 2.753 92 N HA -0.287 4.453 4.740 -0.001 0.000 0.251 92 N C 0.366 175.933 175.510 0.095 0.000 1.097 92 N CA 1.765 54.859 53.050 0.073 0.000 0.786 92 N CB -0.924 37.595 38.487 0.054 0.000 1.137 92 N HN 0.642 nan 8.380 nan 0.000 0.566 93 H N -2.067 116.981 119.070 -0.037 0.000 1.785 93 H HA 0.283 4.838 4.556 -0.001 0.000 0.156 93 H C -0.128 175.114 175.328 -0.143 0.000 1.015 93 H CA 0.204 56.154 56.048 -0.163 0.000 1.056 93 H CB 0.132 29.673 29.762 -0.368 0.000 0.903 93 H HN 0.145 nan 8.280 nan 0.000 0.313 94 Y N 1.112 121.274 120.300 -0.230 0.000 2.296 94 Y HA 0.260 4.809 4.550 -0.001 0.000 0.343 94 Y C 0.231 176.065 175.900 -0.109 0.000 1.292 94 Y CA -0.110 57.861 58.100 -0.216 0.000 1.490 94 Y CB 0.281 38.709 38.460 -0.053 0.000 1.359 94 Y HN 0.259 nan 8.280 nan 0.000 0.599 95 N N -0.304 118.483 118.700 0.146 0.000 2.362 95 N HA 0.421 5.160 4.740 -0.001 0.000 0.298 95 N C -1.096 174.415 175.510 0.002 0.000 1.048 95 N CA -0.693 52.364 53.050 0.013 0.000 0.858 95 N CB 1.610 40.116 38.487 0.031 0.000 1.218 95 N HN 0.606 nan 8.380 nan 0.000 0.488 96 T N -1.340 113.107 114.554 -0.178 0.000 2.893 96 T HA 0.568 4.917 4.350 -0.001 0.000 0.291 96 T C -1.225 173.233 174.700 -0.404 0.000 1.028 96 T CA -0.603 61.464 62.100 -0.054 0.000 0.995 96 T CB 0.764 69.729 68.868 0.161 0.000 1.051 96 T HN 0.241 nan 8.240 nan 0.000 0.470 97 Y N 1.440 121.859 120.300 0.198 0.000 2.345 97 Y HA 0.587 5.136 4.550 -0.001 0.000 0.331 97 Y C -0.015 176.028 175.900 0.238 0.000 0.959 97 Y CA -1.273 56.898 58.100 0.118 0.000 1.204 97 Y CB 1.096 39.448 38.460 -0.179 0.000 1.135 97 Y HN 0.586 nan 8.280 nan 0.000 0.477 98 I N 1.933 122.647 120.570 0.240 0.000 2.412 98 I HA 0.243 4.413 4.170 -0.001 0.000 0.296 98 I C 0.329 176.536 176.117 0.150 0.000 0.987 98 I CA -0.941 60.368 61.300 0.014 0.000 1.180 98 I CB 1.791 39.624 38.000 -0.279 0.000 1.340 98 I HN 0.470 nan 8.210 nan 0.000 0.455 99 S N 5.694 121.456 115.700 0.104 0.000 2.506 99 S HA -0.006 4.463 4.470 -0.001 0.000 0.291 99 S C 1.238 175.736 174.600 -0.169 0.000 1.230 99 S CA -0.131 57.992 58.200 -0.129 0.000 1.107 99 S CB 0.162 63.430 63.200 0.114 0.000 0.942 99 S HN 0.754 nan 8.310 nan 0.000 0.502 100 K N 4.919 125.164 120.400 -0.258 0.000 2.001 100 K HA -0.216 4.103 4.320 -0.001 0.000 0.214 100 K C 2.106 178.570 176.600 -0.228 0.000 1.050 100 K CA 1.973 58.144 56.287 -0.194 0.000 0.934 100 K CB -0.311 32.072 32.500 -0.194 0.000 0.718 100 K HN 0.724 nan 8.250 nan 0.000 0.443 101 K N -0.362 119.859 120.400 -0.298 0.000 2.089 101 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 101 K C 0.888 177.132 176.600 -0.593 0.000 1.048 101 K CA 1.756 57.786 56.287 -0.429 0.000 0.926 101 K CB -0.071 32.130 32.500 -0.499 0.000 0.714 101 K HN 0.421 nan 8.250 nan 0.000 0.448 102 H N -1.026 117.935 119.070 -0.182 0.000 2.488 102 H HA 0.245 4.800 4.556 -0.001 0.000 0.294 102 H C 1.147 176.297 175.328 -0.297 0.000 1.088 102 H CA 0.372 56.239 56.048 -0.301 0.000 1.086 102 H CB 0.709 30.300 29.762 -0.285 0.000 1.569 102 H HN 0.300 nan 8.280 nan 0.000 0.548 103 A N 1.062 123.780 122.820 -0.171 0.000 1.892 103 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 103 A C 2.192 179.686 177.584 -0.150 0.000 1.188 103 A CA 1.685 53.631 52.037 -0.152 0.000 0.631 103 A CB -0.296 18.636 19.000 -0.113 0.000 0.822 103 A HN 0.422 nan 8.150 nan 0.000 0.447 104 E N -0.378 119.729 120.200 -0.155 0.000 2.333 104 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 104 E C 1.385 177.893 176.600 -0.155 0.000 1.007 104 E CA 1.007 57.332 56.400 -0.126 0.000 0.845 104 E CB -0.033 29.594 29.700 -0.121 0.000 0.766 104 E HN 0.628 nan 8.360 nan 0.000 0.507 105 K N -0.044 120.182 120.400 -0.290 0.000 2.404 105 K HA 0.051 4.370 4.320 -0.001 0.000 0.194 105 K C 0.032 176.559 176.600 -0.122 0.000 1.023 105 K CA 0.109 56.170 56.287 -0.377 0.000 1.094 105 K CB 0.334 32.170 32.500 -1.107 0.000 0.841 105 K HN 0.002 nan 8.250 nan 0.000 0.523 106 N N 0.269 118.911 118.700 -0.097 0.000 2.758 106 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 106 N C -1.631 173.936 175.510 0.096 0.000 1.076 106 N CA 0.631 53.642 53.050 -0.065 0.000 0.696 106 N CB -1.264 37.333 38.487 0.183 0.000 0.979 106 N HN 0.240 nan 8.380 nan 0.000 0.550 107 W N 0.704 121.875 121.300 -0.216 0.000 2.358 107 W HA 0.478 5.137 4.660 -0.001 0.000 0.307 107 W C 0.346 176.759 176.519 -0.176 0.000 1.203 107 W CA -0.454 56.848 57.345 -0.071 0.000 1.279 107 W CB -0.374 29.075 29.460 -0.017 0.000 1.264 107 W HN -0.015 nan 8.180 nan 0.000 0.474 108 F N 1.253 121.315 119.950 0.186 0.000 2.541 108 F HA 0.513 5.039 4.527 -0.001 0.000 0.331 108 F C 0.296 176.179 175.800 0.137 0.000 1.057 108 F CA -1.525 56.562 58.000 0.146 0.000 0.975 108 F CB 0.459 39.485 39.000 0.043 0.000 1.246 108 F HN -0.283 nan 8.300 nan 0.000 0.484 109 V N 1.306 121.446 119.914 0.376 0.000 2.555 109 V HA 0.672 4.791 4.120 -0.001 0.000 0.286 109 V C 0.343 176.626 176.094 0.315 0.000 1.044 109 V CA 0.073 62.489 62.300 0.193 0.000 1.026 109 V CB 0.610 32.386 31.823 -0.078 0.000 0.981 109 V HN 0.908 nan 8.190 nan 0.000 0.480 110 G N 4.216 113.162 108.800 0.243 0.000 2.673 110 G HA2 0.649 4.608 3.960 -0.001 0.000 0.292 110 G HA3 0.649 4.608 3.960 -0.001 0.000 0.292 110 G C -1.891 173.058 174.900 0.083 0.000 1.450 110 G CA -0.711 44.508 45.100 0.200 0.000 0.837 110 G HN 0.573 nan 8.290 nan 0.000 0.505 111 L N 1.186 122.379 121.223 -0.050 0.000 2.381 111 L HA 0.466 4.805 4.340 -0.001 0.000 0.274 111 L C 0.453 177.220 176.870 -0.173 0.000 0.988 111 L CA -0.922 53.848 54.840 -0.115 0.000 0.824 111 L CB 2.280 44.251 42.059 -0.146 0.000 1.263 111 L HN 0.441 nan 8.230 nan 0.000 0.410 112 K N 1.817 122.120 120.400 -0.162 0.000 2.132 112 K HA 0.170 4.489 4.320 -0.001 0.000 0.240 112 K C 0.646 177.162 176.600 -0.140 0.000 1.036 112 K CA -0.439 55.762 56.287 -0.143 0.000 0.888 112 K CB 0.852 33.283 32.500 -0.116 0.000 1.071 112 K HN 0.464 nan 8.250 nan 0.000 0.502 113 K N 1.047 121.398 120.400 -0.081 0.000 2.148 113 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 113 K C 1.403 178.035 176.600 0.054 0.000 1.050 113 K CA 1.421 57.702 56.287 -0.009 0.000 0.942 113 K CB -0.149 32.341 32.500 -0.016 0.000 0.724 113 K HN 0.538 nan 8.250 nan 0.000 0.446 114 N N 0.068 118.748 118.700 -0.032 0.000 2.521 114 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 114 N C 0.993 176.419 175.510 -0.140 0.000 1.146 114 N CA 1.164 54.202 53.050 -0.021 0.000 0.893 114 N CB 0.457 38.926 38.487 -0.030 0.000 0.975 114 N HN 0.272 nan 8.380 nan 0.000 0.451 115 G N -0.692 107.815 108.800 -0.488 0.000 2.176 115 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.232 115 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.232 115 G C -0.040 174.626 174.900 -0.391 0.000 0.986 115 G CA 0.288 44.867 45.100 -0.868 0.000 0.643 115 G HN 0.841 nan 8.290 nan 0.000 0.522 116 S N -0.683 114.875 115.700 -0.236 0.000 2.616 116 S HA 0.682 5.151 4.470 -0.001 0.000 0.277 116 S C 0.742 175.269 174.600 -0.123 0.000 1.234 116 S CA -0.243 57.874 58.200 -0.138 0.000 1.028 116 S CB 1.951 65.095 63.200 -0.092 0.000 0.988 116 S HN 0.773 nan 8.310 nan 0.000 0.522 117 C N 2.451 121.705 119.300 -0.078 0.000 2.700 117 C HA 0.319 4.778 4.460 -0.001 0.000 0.397 117 C C 1.118 176.073 174.990 -0.060 0.000 1.301 117 C CA -0.380 58.607 59.018 -0.051 0.000 2.219 117 C CB -0.348 27.378 27.740 -0.024 0.000 2.699 117 C HN 0.792 nan 8.230 nan 0.000 0.669 118 K N 1.202 121.572 120.400 -0.050 0.000 2.087 118 K HA 0.408 4.727 4.320 -0.001 0.000 0.255 118 K C -0.229 176.317 176.600 -0.090 0.000 0.988 118 K CA -0.495 55.750 56.287 -0.071 0.000 0.915 118 K CB 0.891 33.351 32.500 -0.068 0.000 1.043 118 K HN 0.516 nan 8.250 nan 0.000 0.457 119 R N -0.053 120.369 120.500 -0.130 0.000 2.357 119 R HA 0.102 4.441 4.340 -0.001 0.000 0.296 119 R C 1.392 177.496 176.300 -0.327 0.000 1.052 119 R CA 0.359 56.331 56.100 -0.213 0.000 0.988 119 R CB 0.886 31.066 30.300 -0.200 0.000 1.025 119 R HN 0.891 nan 8.270 nan 0.000 0.469 120 G N 4.557 113.024 108.800 -0.555 0.000 2.574 120 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 120 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 120 G C -1.034 173.283 174.900 -0.972 0.000 1.173 120 G CA 0.654 45.209 45.100 -0.908 0.000 0.772 120 G HN 0.568 nan 8.290 nan 0.000 0.585 121 P HA 0.004 nan 4.420 nan 0.000 0.228 121 P C 1.438 178.716 177.300 -0.036 0.000 1.151 121 P CA 0.684 63.644 63.100 -0.232 0.000 0.770 121 P CB 0.219 31.848 31.700 -0.119 0.000 0.786 122 R N -0.890 119.550 120.500 -0.100 0.000 2.427 122 R HA 0.196 4.535 4.340 -0.001 0.000 0.262 122 R C 0.758 177.042 176.300 -0.026 0.000 0.943 122 R CA 0.364 56.453 56.100 -0.018 0.000 1.081 122 R CB -1.021 29.247 30.300 -0.054 0.000 1.166 122 R HN 0.253 nan 8.270 nan 0.000 0.534 123 T N -0.739 113.817 114.554 0.002 0.000 2.940 123 T HA 0.623 4.972 4.350 -0.001 0.000 0.288 123 T C -0.154 174.606 174.700 0.100 0.000 1.033 123 T CA -0.617 61.446 62.100 -0.062 0.000 1.033 123 T CB 2.204 71.127 68.868 0.093 0.000 1.079 123 T HN 0.417 nan 8.240 nan 0.000 0.496 124 H N -0.886 118.187 119.070 0.005 0.000 2.969 124 H HA 0.223 4.778 4.556 -0.001 0.000 0.304 124 H C -1.587 173.578 175.328 -0.270 0.000 1.400 124 H CA -1.009 55.071 56.048 0.053 0.000 1.182 124 H CB -0.127 29.713 29.762 0.131 0.000 1.865 124 H HN 0.553 nan 8.280 nan 0.000 0.512 125 Y N 0.584 120.935 120.300 0.085 0.000 2.890 125 Y HA 0.188 4.738 4.550 -0.001 0.000 0.341 125 Y C 1.941 177.861 175.900 0.034 0.000 1.269 125 Y CA 2.851 60.922 58.100 -0.050 0.000 1.517 125 Y CB 0.055 38.591 38.460 0.127 0.000 1.314 125 Y HN 1.058 nan 8.280 nan 0.000 0.622 126 G N 1.226 110.096 108.800 0.118 0.000 2.199 126 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.254 126 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.254 126 G C 0.113 174.988 174.900 -0.041 0.000 0.982 126 G CA 0.011 45.151 45.100 0.066 0.000 0.632 126 G HN 0.576 nan 8.290 nan 0.000 0.529 127 Q N -0.019 119.669 119.800 -0.187 0.000 2.299 127 Q HA 0.461 4.801 4.340 -0.001 0.000 0.246 127 Q C 1.098 176.942 176.000 -0.260 0.000 0.935 127 Q CA -0.629 55.020 55.803 -0.257 0.000 0.887 127 Q CB 0.877 29.357 28.738 -0.430 0.000 1.223 127 Q HN 0.011 nan 8.270 nan 0.000 0.439 128 K N 1.151 121.413 120.400 -0.230 0.000 2.155 128 K HA -0.067 4.252 4.320 -0.001 0.000 0.203 128 K C 1.705 178.106 176.600 -0.331 0.000 1.052 128 K CA 1.088 57.212 56.287 -0.272 0.000 0.948 128 K CB -0.374 32.001 32.500 -0.209 0.000 0.728 128 K HN 0.697 nan 8.250 nan 0.000 0.448 129 A N 1.689 124.336 122.820 -0.288 0.000 2.070 129 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 129 A C 1.986 179.396 177.584 -0.290 0.000 1.159 129 A CA 1.296 53.161 52.037 -0.287 0.000 0.656 129 A CB -0.721 18.152 19.000 -0.212 0.000 0.800 129 A HN 0.465 nan 8.150 nan 0.000 0.453 130 I N -3.486 116.916 120.570 -0.279 0.000 3.728 130 I HA 0.288 4.458 4.170 -0.001 0.000 0.307 130 I C -0.102 175.962 176.117 -0.088 0.000 1.276 130 I CA -0.159 61.057 61.300 -0.139 0.000 1.285 130 I CB -0.043 37.737 38.000 -0.366 0.000 1.038 130 I HN -0.025 nan 8.210 nan 0.000 0.445 131 L N 2.295 123.314 121.223 -0.340 0.000 2.315 131 L HA 0.397 4.736 4.340 -0.001 0.000 0.283 131 L C -0.919 175.707 176.870 -0.407 0.000 1.089 131 L CA -0.020 54.597 54.840 -0.371 0.000 0.833 131 L CB 0.384 41.951 42.059 -0.820 0.000 1.170 131 L HN 0.051 nan 8.230 nan 0.000 0.442 132 F N 3.471 123.427 119.950 0.008 0.000 2.561 132 F HA 0.561 5.088 4.527 -0.001 0.000 0.321 132 F C -0.299 175.617 175.800 0.192 0.000 1.065 132 F CA -0.752 57.307 58.000 0.098 0.000 0.934 132 F CB 2.003 41.116 39.000 0.187 0.000 1.215 132 F HN 0.167 nan 8.300 nan 0.000 0.471 133 L N 5.125 126.581 121.223 0.388 0.000 2.372 133 L HA 0.532 4.871 4.340 -0.001 0.000 0.273 133 L C -2.500 174.541 176.870 0.286 0.000 0.989 133 L CA -2.133 52.879 54.840 0.286 0.000 0.841 133 L CB 1.739 43.974 42.059 0.294 0.000 1.225 133 L HN 0.201 nan 8.230 nan 0.000 0.414 134 P HA 0.199 nan 4.420 nan 0.000 0.275 134 P C -1.081 176.318 177.300 0.165 0.000 1.276 134 P CA 0.012 63.237 63.100 0.208 0.000 0.782 134 P CB 0.547 32.355 31.700 0.180 0.000 0.851 135 L N 6.137 127.479 121.223 0.197 0.000 2.330 135 L HA 0.540 4.879 4.340 -0.001 0.000 0.271 135 L C -2.250 174.692 176.870 0.119 0.000 1.013 135 L CA -3.021 51.914 54.840 0.159 0.000 0.816 135 L CB 1.713 43.900 42.059 0.213 0.000 1.287 135 L HN 0.090 nan 8.230 nan 0.000 0.435 136 P HA 0.050 nan 4.420 nan 0.000 0.269 136 P C -0.420 176.896 177.300 0.028 0.000 1.209 136 P CA -0.325 62.801 63.100 0.043 0.000 0.776 136 P CB 0.670 32.385 31.700 0.026 0.000 0.876 137 V N 0.000 119.920 119.914 0.009 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 137 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556