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 3fjd_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LWLPLPV 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 0.000 175.825 175.800 0.041 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 3.331 122.045 118.700 0.024 0.000 2.411 2 N HA 0.448 5.188 4.740 -0.001 0.000 0.259 2 N C -0.527 174.912 175.510 -0.119 0.000 1.103 2 N CA 0.162 53.201 53.050 -0.018 0.000 0.954 2 N CB 1.486 39.989 38.487 0.026 0.000 1.085 2 N HN 0.325 nan 8.380 nan 0.000 0.485 3 L N 3.571 124.691 121.223 -0.171 0.000 2.344 3 L HA 0.569 4.908 4.340 -0.001 0.000 0.272 3 L C -1.868 174.940 176.870 -0.103 0.000 1.035 3 L CA -1.863 52.859 54.840 -0.196 0.000 0.807 3 L CB 1.411 43.303 42.059 -0.279 0.000 1.237 3 L HN 0.255 nan 8.230 nan 0.000 0.442 4 P HA 0.312 nan 4.420 nan 0.000 0.276 4 P C -2.616 174.639 177.300 -0.075 0.000 1.244 4 P CA -1.160 61.901 63.100 -0.065 0.000 0.801 4 P CB 0.146 31.814 31.700 -0.053 0.000 1.006 5 P HA 0.423 nan 4.420 nan 0.000 0.282 5 P C 0.137 177.377 177.300 -0.100 0.000 1.287 5 P CA 0.227 63.284 63.100 -0.073 0.000 0.792 5 P CB 0.234 31.902 31.700 -0.053 0.000 1.163 6 G N 0.145 108.880 108.800 -0.109 0.000 2.661 6 G HA2 0.061 4.021 3.960 -0.001 0.000 0.685 6 G HA3 0.061 4.021 3.960 -0.001 0.000 0.685 6 G C -1.023 173.729 174.900 -0.246 0.000 1.298 6 G CA -0.193 44.824 45.100 -0.139 0.000 0.855 6 G HN 1.059 nan 8.290 nan 0.000 0.560 7 N N -2.766 115.762 118.700 -0.285 0.000 3.278 7 N HA 0.700 5.440 4.740 -0.001 0.000 0.307 7 N C -0.158 175.068 175.510 -0.474 0.000 1.551 7 N CA -0.839 51.946 53.050 -0.442 0.000 0.794 7 N CB 0.541 38.917 38.487 -0.185 0.000 1.770 7 N HN 0.513 nan 8.380 nan 0.000 0.612 8 Y N -0.837 119.490 120.300 0.046 0.000 2.531 8 Y HA 0.456 5.005 4.550 -0.000 0.000 0.249 8 Y C 1.302 177.228 175.900 0.043 0.000 1.168 8 Y CA -0.571 57.561 58.100 0.053 0.000 1.226 8 Y CB 0.146 38.645 38.460 0.065 0.000 1.177 8 Y HN 0.404 nan 8.280 nan 0.000 0.527 9 K N 1.097 121.566 120.400 0.115 0.000 2.044 9 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 9 K C 0.405 177.049 176.600 0.073 0.000 1.049 9 K CA 1.398 57.735 56.287 0.083 0.000 0.927 9 K CB 0.000 32.526 32.500 0.042 0.000 0.713 9 K HN 0.219 nan 8.250 nan 0.000 0.443 10 K N 0.706 121.144 120.400 0.063 0.000 2.221 10 K HA 0.307 4.626 4.320 -0.001 0.000 0.243 10 K C -2.542 174.098 176.600 0.067 0.000 0.968 10 K CA -2.235 54.083 56.287 0.051 0.000 0.846 10 K CB 1.512 34.029 32.500 0.029 0.000 1.141 10 K HN -0.112 nan 8.250 nan 0.000 0.434 11 P HA 0.080 nan 4.420 nan 0.000 0.271 11 P C -0.876 176.463 177.300 0.065 0.000 1.244 11 P CA -0.073 63.059 63.100 0.053 0.000 0.793 11 P CB 0.708 32.413 31.700 0.007 0.000 0.984 12 K N 0.040 120.497 120.400 0.096 0.000 2.522 12 K HA 0.526 4.845 4.320 -0.001 0.000 0.275 12 K C -0.467 176.230 176.600 0.162 0.000 1.006 12 K CA -0.830 55.526 56.287 0.116 0.000 0.890 12 K CB 1.407 33.991 32.500 0.141 0.000 1.475 12 K HN 0.390 nan 8.250 nan 0.000 0.441 13 L N 1.426 122.756 121.223 0.178 0.000 2.344 13 L HA 0.560 4.900 4.340 -0.001 0.000 0.272 13 L C -0.263 176.837 176.870 0.383 0.000 1.035 13 L CA -1.093 53.905 54.840 0.263 0.000 0.807 13 L CB 0.837 42.987 42.059 0.151 0.000 1.237 13 L HN 0.291 nan 8.230 nan 0.000 0.442 14 L N 2.571 124.080 121.223 0.477 0.000 2.324 14 L HA 0.346 4.686 4.340 -0.001 0.000 0.274 14 L C -1.098 176.242 176.870 0.783 0.000 1.012 14 L CA -0.456 54.647 54.840 0.439 0.000 0.859 14 L CB 1.145 43.148 42.059 -0.093 0.000 1.224 14 L HN 0.437 nan 8.230 nan 0.000 0.429 15 Y N 3.722 124.374 120.300 0.587 0.000 2.341 15 Y HA 0.282 4.832 4.550 -0.000 0.000 0.340 15 Y C 0.065 176.059 175.900 0.156 0.000 0.997 15 Y CA -0.407 57.876 58.100 0.305 0.000 1.149 15 Y CB 1.135 39.676 38.460 0.136 0.000 1.171 15 Y HN 0.597 nan 8.280 nan 0.000 0.494 16 C N 5.871 124.826 119.300 -0.576 0.000 2.394 16 C HA 0.190 4.650 4.460 -0.001 0.000 0.362 16 C C 1.828 176.299 174.990 -0.865 0.000 1.268 16 C CA 0.368 58.776 59.018 -1.016 0.000 1.828 16 C CB -0.331 26.685 27.740 -1.207 0.000 2.442 16 C HN 1.123 nan 8.230 nan 0.000 0.549 17 S N 4.035 119.406 115.700 -0.547 0.000 2.368 17 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 17 S C 1.938 176.337 174.600 -0.335 0.000 1.030 17 S CA 2.165 60.186 58.200 -0.298 0.000 0.999 17 S CB -0.437 62.585 63.200 -0.296 0.000 0.844 17 S HN 0.945 nan 8.310 nan 0.000 0.459 18 N N 1.025 119.483 118.700 -0.403 0.000 2.023 18 N HA -0.118 4.622 4.740 -0.001 0.000 0.200 18 N C 1.391 176.776 175.510 -0.208 0.000 1.048 18 N CA 2.215 55.089 53.050 -0.294 0.000 0.872 18 N CB -0.936 37.362 38.487 -0.316 0.000 1.070 18 N HN 0.447 nan 8.380 nan 0.000 0.441 19 G N -2.891 105.800 108.800 -0.182 0.000 3.453 19 G HA2 0.388 4.347 3.960 -0.001 0.000 0.263 19 G HA3 0.388 4.347 3.960 -0.001 0.000 0.263 19 G C 0.489 175.205 174.900 -0.306 0.000 1.060 19 G CA 0.312 45.360 45.100 -0.087 0.000 0.793 19 G HN 0.697 nan 8.290 nan 0.000 0.532 20 G N 0.356 108.861 108.800 -0.491 0.000 2.272 20 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.280 20 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.280 20 G C -0.137 174.227 174.900 -0.894 0.000 1.067 20 G CA 0.196 44.816 45.100 -0.799 0.000 0.902 20 G HN 0.717 nan 8.290 nan 0.000 0.500 21 H N -1.460 117.180 119.070 -0.717 0.000 2.499 21 H HA 0.671 5.227 4.556 -0.000 0.000 0.340 21 H C -0.058 175.046 175.328 -0.374 0.000 1.148 21 H CA -0.650 55.140 56.048 -0.430 0.000 1.215 21 H CB 0.856 30.502 29.762 -0.193 0.000 1.529 21 H HN 0.132 nan 8.280 nan 0.000 0.510 22 F N 1.667 121.761 119.950 0.239 0.000 2.404 22 F HA 0.148 4.675 4.527 -0.001 0.000 0.345 22 F C 0.160 176.164 175.800 0.341 0.000 1.110 22 F CA -0.852 57.339 58.000 0.318 0.000 1.130 22 F CB 0.563 39.729 39.000 0.277 0.000 1.129 22 F HN 0.302 nan 8.300 nan 0.000 0.500 23 L N 4.505 126.083 121.223 0.592 0.000 2.485 23 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 23 L C -0.096 177.065 176.870 0.486 0.000 1.207 23 L CA 0.323 55.398 54.840 0.392 0.000 0.855 23 L CB 0.204 42.238 42.059 -0.041 0.000 1.114 23 L HN 0.748 nan 8.230 nan 0.000 0.485 24 R N 5.119 125.838 120.500 0.365 0.000 2.604 24 R HA 0.604 4.943 4.340 -0.001 0.000 0.281 24 R C -1.718 174.741 176.300 0.266 0.000 1.020 24 R CA -0.612 55.691 56.100 0.339 0.000 0.899 24 R CB 1.127 31.566 30.300 0.231 0.000 1.205 24 R HN 0.748 nan 8.270 nan 0.000 0.450 25 I N 6.501 127.221 120.570 0.250 0.000 2.420 25 I HA 0.250 4.419 4.170 -0.001 0.000 0.282 25 I C -0.100 176.010 176.117 -0.012 0.000 1.019 25 I CA -0.733 60.651 61.300 0.139 0.000 1.130 25 I CB 1.520 39.637 38.000 0.194 0.000 1.262 25 I HN 0.478 nan 8.210 nan 0.000 0.454 26 L N 7.427 128.602 121.223 -0.081 0.000 2.464 26 L HA 0.198 4.537 4.340 -0.001 0.000 0.264 26 L C -1.218 175.516 176.870 -0.228 0.000 1.199 26 L CA -1.304 53.374 54.840 -0.270 0.000 0.818 26 L CB 0.361 42.324 42.059 -0.159 0.000 1.102 26 L HN 0.291 nan 8.230 nan 0.000 0.473 27 P HA -0.207 nan 4.420 nan 0.000 0.217 27 P C 0.616 177.883 177.300 -0.055 0.000 1.148 27 P CA 1.329 64.343 63.100 -0.143 0.000 0.834 27 P CB 0.008 31.636 31.700 -0.121 0.000 0.783 28 D N -2.327 118.043 120.400 -0.049 0.000 2.349 28 D HA 0.060 4.699 4.640 -0.001 0.000 0.224 28 D C 1.412 177.727 176.300 0.025 0.000 1.029 28 D CA 0.848 54.844 54.000 -0.007 0.000 0.879 28 D CB -0.889 39.906 40.800 -0.007 0.000 0.906 28 D HN 0.255 nan 8.370 nan 0.000 0.528 29 G N -0.906 107.910 108.800 0.027 0.000 2.179 29 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 29 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 29 G C 0.371 175.325 174.900 0.089 0.000 0.990 29 G CA 0.130 45.279 45.100 0.082 0.000 0.646 29 G HN 0.441 nan 8.290 nan 0.000 0.517 30 T N 1.049 115.632 114.554 0.047 0.000 2.901 30 T HA 0.490 4.840 4.350 -0.001 0.000 0.301 30 T C 0.389 175.120 174.700 0.052 0.000 1.012 30 T CA 0.296 62.425 62.100 0.048 0.000 1.135 30 T CB 2.098 70.980 68.868 0.022 0.000 0.936 30 T HN 0.526 nan 8.240 nan 0.000 0.539 31 V N 4.687 124.639 119.914 0.063 0.000 2.555 31 V HA 0.693 4.813 4.120 -0.001 0.000 0.302 31 V C -0.287 175.838 176.094 0.053 0.000 1.038 31 V CA -0.747 61.591 62.300 0.063 0.000 0.887 31 V CB 1.906 33.761 31.823 0.053 0.000 0.991 31 V HN 1.109 nan 8.190 nan 0.000 0.434 32 D N 2.470 122.911 120.400 0.068 0.000 2.992 32 D HA 0.479 5.119 4.640 -0.001 0.000 0.349 32 D C -0.423 175.927 176.300 0.082 0.000 1.393 32 D CA -0.131 53.895 54.000 0.044 0.000 0.887 32 D CB 1.434 42.248 40.800 0.024 0.000 1.447 32 D HN 0.771 nan 8.370 nan 0.000 0.524 33 G N -1.575 107.241 108.800 0.026 0.000 2.481 33 G HA2 0.580 4.539 3.960 -0.001 0.000 0.315 33 G HA3 0.580 4.539 3.960 -0.001 0.000 0.315 33 G C -1.273 173.747 174.900 0.200 0.000 1.231 33 G CA -0.469 44.691 45.100 0.100 0.000 0.968 33 G HN 0.555 nan 8.290 nan 0.000 0.482 34 T N -0.608 114.156 114.554 0.351 0.000 2.923 34 T HA 0.398 4.748 4.350 -0.001 0.000 0.311 34 T C 0.679 175.589 174.700 0.350 0.000 1.183 34 T CA -0.673 61.638 62.100 0.351 0.000 1.020 34 T CB 1.552 70.576 68.868 0.260 0.000 1.165 34 T HN 0.413 nan 8.240 nan 0.000 0.482 35 R N 1.285 121.911 120.500 0.211 0.000 2.297 35 R HA 0.106 4.446 4.340 -0.001 0.000 0.197 35 R C -0.092 176.385 176.300 0.295 0.000 0.943 35 R CA -0.114 56.069 56.100 0.137 0.000 1.038 35 R CB 0.096 30.368 30.300 -0.047 0.000 0.957 35 R HN 0.521 nan 8.270 nan 0.000 0.484 36 D N 1.570 122.123 120.400 0.254 0.000 2.348 36 D HA -0.006 4.634 4.640 -0.001 0.000 0.259 36 D C 0.741 177.137 176.300 0.161 0.000 1.296 36 D CA 0.146 54.255 54.000 0.182 0.000 0.931 36 D CB 0.528 41.399 40.800 0.119 0.000 1.067 36 D HN -0.007 nan 8.370 nan 0.000 0.503 37 R N 1.591 122.178 120.500 0.146 0.000 2.241 37 R HA -0.095 4.244 4.340 -0.001 0.000 0.224 37 R C 1.700 177.933 176.300 -0.113 0.000 1.101 37 R CA 1.161 57.228 56.100 -0.054 0.000 0.995 37 R CB -0.101 30.213 30.300 0.023 0.000 0.870 37 R HN 0.410 nan 8.270 nan 0.000 0.463 38 S N -0.051 115.625 115.700 -0.040 0.000 2.605 38 S HA -0.015 4.454 4.470 -0.001 0.000 0.217 38 S C 0.436 174.995 174.600 -0.068 0.000 0.958 38 S CA -0.494 57.672 58.200 -0.057 0.000 0.919 38 S CB 0.071 63.254 63.200 -0.027 0.000 0.780 38 S HN 0.104 nan 8.310 nan 0.000 0.507 39 D N 1.597 121.962 120.400 -0.057 0.000 2.455 39 D HA 0.020 4.660 4.640 -0.001 0.000 0.241 39 D C 0.386 176.600 176.300 -0.143 0.000 1.138 39 D CA 0.164 54.136 54.000 -0.047 0.000 0.877 39 D CB 0.807 41.626 40.800 0.031 0.000 1.187 39 D HN 0.224 nan 8.370 nan 0.000 0.451 40 Q N 2.072 121.732 119.800 -0.233 0.000 2.365 40 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 40 Q C 0.095 175.732 176.000 -0.604 0.000 0.929 40 Q CA 0.474 56.028 55.803 -0.414 0.000 0.948 40 Q CB 0.067 28.521 28.738 -0.474 0.000 1.043 40 Q HN 0.547 nan 8.270 nan 0.000 0.505 41 H N -0.644 118.346 119.070 -0.134 0.000 2.567 41 H HA 0.222 4.778 4.556 -0.001 0.000 0.267 41 H C 1.117 176.273 175.328 -0.287 0.000 1.148 41 H CA -0.063 55.872 56.048 -0.188 0.000 1.031 41 H CB 0.284 29.990 29.762 -0.094 0.000 1.691 41 H HN 0.139 nan 8.280 nan 0.000 0.588 42 I N -2.140 118.294 120.570 -0.228 0.000 3.974 42 I HA 0.281 4.451 4.170 -0.001 0.000 0.334 42 I C -0.511 175.353 176.117 -0.422 0.000 1.437 42 I CA -0.494 60.680 61.300 -0.210 0.000 1.113 42 I CB 0.386 38.377 38.000 -0.015 0.000 1.063 42 I HN -0.121 nan 8.210 nan 0.000 0.400 43 Q N 1.682 121.128 119.800 -0.589 0.000 2.303 43 Q HA 0.610 4.950 4.340 -0.001 0.000 0.257 43 Q C -1.344 174.265 176.000 -0.652 0.000 0.941 43 Q CA 0.159 55.699 55.803 -0.437 0.000 0.931 43 Q CB 1.364 29.935 28.738 -0.279 0.000 1.215 43 Q HN 0.249 nan 8.270 nan 0.000 0.437 44 F N 0.734 120.650 119.950 -0.056 0.000 2.551 44 F HA 0.422 4.949 4.527 -0.001 0.000 0.316 44 F C -0.009 175.760 175.800 -0.053 0.000 1.089 44 F CA -1.101 56.853 58.000 -0.076 0.000 0.915 44 F CB 1.970 40.904 39.000 -0.111 0.000 1.186 44 F HN 0.267 nan 8.300 nan 0.000 0.456 45 Q N 2.618 122.494 119.800 0.125 0.000 2.347 45 Q HA 0.601 4.941 4.340 -0.001 0.000 0.262 45 Q C -1.771 174.281 176.000 0.086 0.000 0.980 45 Q CA -0.404 55.447 55.803 0.081 0.000 0.867 45 Q CB 1.170 29.920 28.738 0.020 0.000 1.242 45 Q HN 0.593 nan 8.270 nan 0.000 0.453 46 L N 2.562 123.856 121.223 0.119 0.000 2.343 46 L HA 0.717 5.057 4.340 -0.001 0.000 0.275 46 L C -0.296 176.536 176.870 -0.063 0.000 1.056 46 L CA 0.050 54.926 54.840 0.060 0.000 0.804 46 L CB 1.889 44.041 42.059 0.156 0.000 1.203 46 L HN 0.849 nan 8.230 nan 0.000 0.440 47 S N 0.961 116.546 115.700 -0.192 0.000 2.546 47 S HA 0.912 5.382 4.470 -0.001 0.000 0.274 47 S C -0.837 173.535 174.600 -0.381 0.000 1.121 47 S CA -0.797 57.252 58.200 -0.253 0.000 0.887 47 S CB 1.772 64.990 63.200 0.031 0.000 1.094 47 S HN 0.766 nan 8.310 nan 0.000 0.474 48 A N 1.254 123.822 122.820 -0.420 0.000 2.274 48 A HA 0.650 4.970 4.320 -0.001 0.000 0.309 48 A C 0.826 178.389 177.584 -0.035 0.000 1.226 48 A CA -0.453 51.438 52.037 -0.243 0.000 0.853 48 A CB 0.723 19.666 19.000 -0.096 0.000 1.146 48 A HN 0.999 nan 8.150 nan 0.000 0.518 49 E N 2.362 122.536 120.200 -0.043 0.000 2.022 49 E HA 0.074 4.424 4.350 -0.001 0.000 0.190 49 E C 0.473 177.083 176.600 0.016 0.000 0.973 49 E CA 1.700 58.104 56.400 0.007 0.000 0.816 49 E CB 0.100 29.741 29.700 -0.099 0.000 0.781 49 E HN 0.548 nan 8.360 nan 0.000 0.456 50 S N -0.727 114.976 115.700 0.004 0.000 2.677 50 S HA 0.483 4.953 4.470 -0.001 0.000 0.304 50 S C -1.028 173.621 174.600 0.082 0.000 1.108 50 S CA -0.765 57.462 58.200 0.044 0.000 0.944 50 S CB 1.901 65.123 63.200 0.036 0.000 1.127 50 S HN 0.115 nan 8.310 nan 0.000 0.511 51 V N 2.239 122.233 119.914 0.132 0.000 2.539 51 V HA 0.300 4.419 4.120 -0.001 0.000 0.300 51 V C 1.476 177.688 176.094 0.197 0.000 1.019 51 V CA 1.701 64.112 62.300 0.185 0.000 1.160 51 V CB -0.375 31.605 31.823 0.262 0.000 0.901 51 V HN 1.313 nan 8.190 nan 0.000 0.481 52 G N 3.953 112.816 108.800 0.105 0.000 2.176 52 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 52 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 52 G C 0.013 174.947 174.900 0.057 0.000 0.979 52 G CA 0.202 45.315 45.100 0.021 0.000 0.641 52 G HN 0.677 nan 8.290 nan 0.000 0.530 53 E N -0.011 120.216 120.200 0.045 0.000 2.171 53 E HA 0.594 4.944 4.350 -0.001 0.000 0.271 53 E C 0.095 176.647 176.600 -0.081 0.000 0.916 53 E CA -0.387 56.001 56.400 -0.020 0.000 0.774 53 E CB 2.647 32.307 29.700 -0.068 0.000 1.128 53 E HN 0.798 nan 8.360 nan 0.000 0.403 54 V N -0.098 119.770 119.914 -0.077 0.000 3.130 54 V HA 0.566 4.686 4.120 -0.001 0.000 0.310 54 V C -1.417 174.602 176.094 -0.125 0.000 1.158 54 V CA -0.930 61.300 62.300 -0.116 0.000 1.029 54 V CB 1.188 33.007 31.823 -0.007 0.000 1.057 54 V HN 0.536 nan 8.190 nan 0.000 0.436 55 Y N 1.248 121.573 120.300 0.041 0.000 2.446 55 Y HA 0.779 5.329 4.550 -0.001 0.000 0.338 55 Y C 0.094 176.034 175.900 0.067 0.000 1.055 55 Y CA -1.049 57.137 58.100 0.144 0.000 1.101 55 Y CB 2.066 40.661 38.460 0.224 0.000 1.221 55 Y HN 0.576 nan 8.280 nan 0.000 0.460 56 I N 3.255 123.964 120.570 0.232 0.000 2.466 56 I HA 0.304 4.473 4.170 -0.001 0.000 0.279 56 I C -0.739 175.388 176.117 0.018 0.000 1.033 56 I CA -0.638 60.639 61.300 -0.038 0.000 1.123 56 I CB 1.220 38.983 38.000 -0.395 0.000 1.237 56 I HN 0.403 nan 8.210 nan 0.000 0.460 57 K N 4.553 124.952 120.400 -0.000 0.000 2.244 57 K HA 0.412 4.732 4.320 -0.001 0.000 0.260 57 K C -0.129 176.495 176.600 0.040 0.000 0.951 57 K CA -0.429 55.748 56.287 -0.183 0.000 0.826 57 K CB 1.782 33.946 32.500 -0.560 0.000 1.108 57 K HN 0.496 nan 8.250 nan 0.000 0.433 58 S N 2.462 118.173 115.700 0.019 0.000 2.498 58 S HA -0.019 4.451 4.470 -0.001 0.000 0.281 58 S C 1.212 175.702 174.600 -0.183 0.000 1.265 58 S CA 0.052 58.163 58.200 -0.148 0.000 1.071 58 S CB 0.528 63.667 63.200 -0.101 0.000 0.894 58 S HN 0.750 nan 8.310 nan 0.000 0.491 59 T N 2.149 116.570 114.554 -0.221 0.000 2.951 59 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 59 T C 1.447 176.065 174.700 -0.136 0.000 1.073 59 T CA 1.102 63.110 62.100 -0.155 0.000 1.134 59 T CB -0.308 68.476 68.868 -0.139 0.000 0.884 59 T HN 0.647 nan 8.240 nan 0.000 0.479 60 E N 2.018 122.126 120.200 -0.154 0.000 2.076 60 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 60 E C 2.242 178.824 176.600 -0.031 0.000 0.979 60 E CA 1.763 58.100 56.400 -0.104 0.000 0.807 60 E CB -0.381 29.232 29.700 -0.145 0.000 0.761 60 E HN 0.744 nan 8.360 nan 0.000 0.454 61 T N -4.633 109.914 114.554 -0.012 0.000 2.985 61 T HA 0.338 4.687 4.350 -0.001 0.000 0.254 61 T C 1.532 176.215 174.700 -0.028 0.000 1.021 61 T CA 0.504 62.608 62.100 0.005 0.000 0.957 61 T CB 0.487 69.372 68.868 0.028 0.000 1.047 61 T HN 0.292 nan 8.240 nan 0.000 0.511 62 G N 1.514 110.268 108.800 -0.078 0.000 2.184 62 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.264 62 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.264 62 G C -0.073 174.731 174.900 -0.160 0.000 0.975 62 G CA 0.219 45.245 45.100 -0.124 0.000 0.642 62 G HN 0.699 nan 8.290 nan 0.000 0.536 63 Q N -0.537 119.215 119.800 -0.080 0.000 2.352 63 Q HA 0.489 4.829 4.340 -0.001 0.000 0.260 63 Q C -0.531 175.422 176.000 -0.079 0.000 0.976 63 Q CA -0.136 55.663 55.803 -0.006 0.000 0.881 63 Q CB 0.636 29.401 28.738 0.045 0.000 1.235 63 Q HN 0.427 nan 8.270 nan 0.000 0.419 64 Y N 1.036 121.347 120.300 0.018 0.000 2.323 64 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 64 Y C 0.075 175.960 175.900 -0.025 0.000 1.092 64 Y CA -0.845 57.269 58.100 0.023 0.000 1.150 64 Y CB 0.716 39.189 38.460 0.022 0.000 1.200 64 Y HN 0.513 nan 8.280 nan 0.000 0.472 65 L N 3.399 124.686 121.223 0.107 0.000 2.453 65 L HA 0.526 4.865 4.340 -0.001 0.000 0.272 65 L C -0.193 176.748 176.870 0.118 0.000 1.182 65 L CA 0.345 55.177 54.840 -0.014 0.000 0.858 65 L CB -0.213 41.705 42.059 -0.235 0.000 1.120 65 L HN 0.743 nan 8.230 nan 0.000 0.474 66 A N 6.105 128.880 122.820 -0.075 0.000 2.606 66 A HA 0.695 5.014 4.320 -0.001 0.000 0.293 66 A C -1.257 176.343 177.584 0.027 0.000 1.082 66 A CA -0.659 51.323 52.037 -0.092 0.000 0.685 66 A CB 1.315 19.962 19.000 -0.587 0.000 1.284 66 A HN 0.772 nan 8.150 nan 0.000 0.408 67 M N 2.367 122.117 119.600 0.250 0.000 2.190 67 M HA 0.441 4.921 4.480 -0.001 0.000 0.312 67 M C -0.951 175.626 176.300 0.461 0.000 0.990 67 M CA -0.588 54.938 55.300 0.378 0.000 0.927 67 M CB 1.206 34.059 32.600 0.421 0.000 1.571 67 M HN 0.955 nan 8.290 nan 0.000 0.427 68 D N 2.029 122.708 120.400 0.465 0.000 2.414 68 D HA 0.062 4.702 4.640 -0.001 0.000 0.251 68 D C 0.786 177.274 176.300 0.313 0.000 1.252 68 D CA -0.243 53.960 54.000 0.339 0.000 0.999 68 D CB 0.314 41.179 40.800 0.108 0.000 1.093 68 D HN 0.589 nan 8.370 nan 0.000 0.515 69 T N -1.704 113.005 114.554 0.258 0.000 2.849 69 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 69 T C 0.497 175.325 174.700 0.212 0.000 1.066 69 T CA 1.203 63.468 62.100 0.275 0.000 1.130 69 T CB -0.454 68.528 68.868 0.189 0.000 0.864 69 T HN 0.333 nan 8.240 nan 0.000 0.481 70 D N -0.254 120.208 120.400 0.104 0.000 2.388 70 D HA 0.295 4.935 4.640 -0.001 0.000 0.221 70 D C 1.369 177.540 176.300 -0.215 0.000 1.133 70 D CA 0.592 54.592 54.000 0.000 0.000 0.831 70 D CB 0.054 40.845 40.800 -0.014 0.000 0.962 70 D HN 0.522 nan 8.370 nan 0.000 0.502 71 G N 0.958 109.605 108.800 -0.255 0.000 2.148 71 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 71 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 71 G C 0.273 175.057 174.900 -0.193 0.000 0.981 71 G CA -0.080 44.707 45.100 -0.521 0.000 0.670 71 G HN 0.346 nan 8.290 nan 0.000 0.528 72 L N 0.524 121.726 121.223 -0.034 0.000 2.312 72 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 72 L C 1.120 178.092 176.870 0.171 0.000 1.070 72 L CA -0.987 53.875 54.840 0.036 0.000 0.805 72 L CB 1.211 43.288 42.059 0.030 0.000 1.174 72 L HN 0.032 nan 8.230 nan 0.000 0.434 73 L N 3.608 124.918 121.223 0.145 0.000 2.417 73 L HA 0.341 4.680 4.340 -0.001 0.000 0.268 73 L C -0.605 176.415 176.870 0.251 0.000 1.158 73 L CA -0.210 54.736 54.840 0.177 0.000 0.819 73 L CB 0.550 42.656 42.059 0.080 0.000 1.112 73 L HN 0.513 nan 8.230 nan 0.000 0.458 74 Y N -0.214 120.138 120.300 0.086 0.000 2.656 74 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 74 Y C -0.347 175.612 175.900 0.098 0.000 1.179 74 Y CA -1.533 56.613 58.100 0.076 0.000 1.050 74 Y CB 1.070 39.571 38.460 0.069 0.000 1.308 74 Y HN 0.467 nan 8.280 nan 0.000 0.456 75 G N 1.111 109.969 108.800 0.096 0.000 2.319 75 G HA2 0.445 4.405 3.960 -0.001 0.000 0.308 75 G HA3 0.445 4.405 3.960 -0.001 0.000 0.308 75 G C -1.085 173.881 174.900 0.110 0.000 1.117 75 G CA -0.526 44.591 45.100 0.030 0.000 0.903 75 G HN 0.692 nan 8.290 nan 0.000 0.436 76 S N 1.373 117.088 115.700 0.024 0.000 2.462 76 S HA 0.219 4.688 4.470 -0.001 0.000 0.294 76 S C 1.242 175.969 174.600 0.211 0.000 1.144 76 S CA -0.706 57.602 58.200 0.180 0.000 1.088 76 S CB 1.282 64.548 63.200 0.111 0.000 1.009 76 S HN 0.589 nan 8.310 nan 0.000 0.484 77 Q N 1.894 121.804 119.800 0.184 0.000 2.167 77 Q HA -0.002 4.337 4.340 -0.001 0.000 0.202 77 Q C 0.789 176.894 176.000 0.176 0.000 0.970 77 Q CA 0.984 56.880 55.803 0.156 0.000 0.855 77 Q CB -0.278 28.523 28.738 0.106 0.000 0.911 77 Q HN 0.861 nan 8.270 nan 0.000 0.438 78 T N -1.057 113.565 114.554 0.114 0.000 2.893 78 T HA 0.481 4.831 4.350 -0.001 0.000 0.291 78 T C -2.848 171.727 174.700 -0.208 0.000 1.028 78 T CA -2.289 59.806 62.100 -0.009 0.000 0.995 78 T CB 2.575 71.431 68.868 -0.020 0.000 1.051 78 T HN -0.167 nan 8.240 nan 0.000 0.470 79 P HA 0.264 nan 4.420 nan 0.000 0.271 79 P C -1.105 176.032 177.300 -0.271 0.000 1.226 79 P CA -0.148 62.488 63.100 -0.773 0.000 0.765 79 P CB 0.398 31.360 31.700 -1.230 0.000 0.835 80 N N 1.449 120.085 118.700 -0.107 0.000 3.157 80 N HA 0.149 4.888 4.740 -0.001 0.000 0.291 80 N C 0.929 176.438 175.510 -0.002 0.000 1.515 80 N CA -0.771 52.263 53.050 -0.026 0.000 0.807 80 N CB 0.230 38.721 38.487 0.007 0.000 1.672 80 N HN 0.160 nan 8.380 nan 0.000 0.592 81 E N -0.049 120.136 120.200 -0.026 0.000 2.267 81 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 81 E C 0.264 176.790 176.600 -0.124 0.000 0.998 81 E CA 1.491 57.844 56.400 -0.078 0.000 0.830 81 E CB -0.580 29.069 29.700 -0.086 0.000 0.751 81 E HN 0.831 nan 8.360 nan 0.000 0.491 82 E N -0.429 119.737 120.200 -0.057 0.000 2.502 82 E HA 0.028 4.377 4.350 -0.001 0.000 0.194 82 E C 1.011 177.509 176.600 -0.169 0.000 1.062 82 E CA 0.432 56.801 56.400 -0.052 0.000 0.867 82 E CB -0.053 29.738 29.700 0.150 0.000 0.888 82 E HN 0.302 nan 8.360 nan 0.000 0.510 83 C N 0.548 119.761 119.300 -0.144 0.000 2.799 83 C HA 0.247 4.707 4.460 -0.001 0.000 0.267 83 C C 0.896 175.738 174.990 -0.246 0.000 1.257 83 C CA -0.485 58.498 59.018 -0.057 0.000 1.702 83 C CB -0.550 27.292 27.740 0.170 0.000 1.934 83 C HN 0.246 nan 8.230 nan 0.000 0.594 84 L N 1.217 122.133 121.223 -0.512 0.000 2.292 84 L HA 0.477 4.817 4.340 -0.001 0.000 0.284 84 L C -0.755 175.685 176.870 -0.717 0.000 1.065 84 L CA 0.149 54.646 54.840 -0.572 0.000 0.806 84 L CB 0.639 42.414 42.059 -0.472 0.000 1.175 84 L HN 0.132 nan 8.230 nan 0.000 0.431 85 F N 2.824 122.707 119.950 -0.113 0.000 2.563 85 F HA 0.467 4.994 4.527 -0.000 0.000 0.316 85 F C -0.186 175.622 175.800 0.012 0.000 1.076 85 F CA -0.737 57.261 58.000 -0.003 0.000 0.921 85 F CB 1.658 40.715 39.000 0.096 0.000 1.209 85 F HN 0.137 nan 8.300 nan 0.000 0.462 86 L N 2.357 123.691 121.223 0.184 0.000 2.283 86 L HA 0.315 4.655 4.340 -0.001 0.000 0.287 86 L C 0.079 176.993 176.870 0.074 0.000 1.073 86 L CA -0.215 54.684 54.840 0.097 0.000 0.822 86 L CB 0.733 42.827 42.059 0.058 0.000 1.186 86 L HN 0.650 nan 8.230 nan 0.000 0.436 87 E N 5.252 125.469 120.200 0.028 0.000 2.130 87 E HA 0.306 4.655 4.350 -0.001 0.000 0.284 87 E C -0.801 175.707 176.600 -0.154 0.000 1.018 87 E CA -0.675 55.629 56.400 -0.160 0.000 0.817 87 E CB 0.689 30.402 29.700 0.021 0.000 1.078 87 E HN 0.448 nan 8.360 nan 0.000 0.396 88 R N 3.085 123.477 120.500 -0.179 0.000 2.837 88 R HA 0.396 4.736 4.340 -0.001 0.000 0.271 88 R C -0.710 175.564 176.300 -0.043 0.000 0.993 88 R CA -1.125 54.926 56.100 -0.081 0.000 0.931 88 R CB 1.024 31.343 30.300 0.033 0.000 1.206 88 R HN 0.525 nan 8.270 nan 0.000 0.474 89 L N 1.021 122.238 121.223 -0.011 0.000 2.418 89 L HA 0.363 4.702 4.340 -0.001 0.000 0.265 89 L C -0.347 176.584 176.870 0.102 0.000 1.143 89 L CA 0.313 55.172 54.840 0.031 0.000 0.809 89 L CB 0.661 42.728 42.059 0.015 0.000 1.124 89 L HN 0.602 nan 8.230 nan 0.000 0.456 90 E N 1.862 122.152 120.200 0.151 0.000 2.343 90 E HA 0.303 4.652 4.350 -0.001 0.000 0.278 90 E C -0.899 175.843 176.600 0.235 0.000 0.910 90 E CA -0.283 56.234 56.400 0.194 0.000 0.757 90 E CB 1.153 30.980 29.700 0.211 0.000 1.218 90 E HN 0.600 nan 8.360 nan 0.000 0.435 91 E N 2.612 122.923 120.200 0.186 0.000 2.539 91 E HA -0.332 4.018 4.350 -0.001 0.000 0.253 91 E C -0.669 176.033 176.600 0.170 0.000 1.145 91 E CA 0.795 57.307 56.400 0.186 0.000 0.738 91 E CB -1.586 28.276 29.700 0.271 0.000 1.308 91 E HN 0.786 nan 8.360 nan 0.000 0.409 92 N N -1.965 116.812 118.700 0.128 0.000 2.693 92 N HA -0.281 4.458 4.740 -0.001 0.000 0.249 92 N C 0.306 175.892 175.510 0.127 0.000 1.119 92 N CA 1.672 54.778 53.050 0.095 0.000 0.717 92 N CB -0.803 37.721 38.487 0.062 0.000 1.071 92 N HN 0.665 nan 8.380 nan 0.000 0.555 93 H N -2.829 116.230 119.070 -0.019 0.000 1.801 93 H HA 0.238 4.794 4.556 -0.000 0.000 0.144 93 H C -0.273 174.943 175.328 -0.187 0.000 1.031 93 H CA 0.148 56.094 56.048 -0.169 0.000 0.932 93 H CB 0.234 29.780 29.762 -0.361 0.000 0.732 93 H HN 0.159 nan 8.280 nan 0.000 0.326 94 Y N 0.897 121.225 120.300 0.046 0.000 2.340 94 Y HA 0.369 4.919 4.550 -0.001 0.000 0.327 94 Y C 0.155 176.070 175.900 0.025 0.000 1.321 94 Y CA -0.512 57.593 58.100 0.009 0.000 1.433 94 Y CB 0.441 38.952 38.460 0.086 0.000 1.373 94 Y HN 0.185 nan 8.280 nan 0.000 0.538 95 N N -0.352 118.511 118.700 0.272 0.000 2.362 95 N HA 0.417 5.156 4.740 -0.001 0.000 0.298 95 N C -1.099 174.484 175.510 0.122 0.000 1.048 95 N CA -0.669 52.442 53.050 0.101 0.000 0.858 95 N CB 1.577 40.124 38.487 0.099 0.000 1.218 95 N HN 0.605 nan 8.380 nan 0.000 0.488 96 T N -1.374 113.139 114.554 -0.069 0.000 2.932 96 T HA 0.616 4.966 4.350 -0.001 0.000 0.289 96 T C -1.107 173.407 174.700 -0.309 0.000 1.039 96 T CA -0.584 61.565 62.100 0.081 0.000 1.024 96 T CB 0.967 69.996 68.868 0.267 0.000 1.090 96 T HN 0.269 nan 8.240 nan 0.000 0.496 97 Y N 0.495 120.953 120.300 0.263 0.000 2.327 97 Y HA 0.560 5.110 4.550 -0.001 0.000 0.325 97 Y C -0.408 175.626 175.900 0.224 0.000 0.999 97 Y CA -1.153 57.019 58.100 0.119 0.000 1.195 97 Y CB 1.122 39.444 38.460 -0.229 0.000 1.132 97 Y HN 0.584 nan 8.280 nan 0.000 0.455 98 I N 2.022 122.741 120.570 0.248 0.000 2.359 98 I HA 0.236 4.405 4.170 -0.001 0.000 0.294 98 I C 0.467 176.719 176.117 0.225 0.000 0.987 98 I CA -0.554 60.772 61.300 0.043 0.000 1.225 98 I CB 1.620 39.479 38.000 -0.235 0.000 1.366 98 I HN 0.522 nan 8.210 nan 0.000 0.466 99 S N 5.584 121.423 115.700 0.232 0.000 2.546 99 S HA -0.040 4.430 4.470 -0.001 0.000 0.290 99 S C 1.275 175.803 174.600 -0.119 0.000 1.262 99 S CA 0.008 58.234 58.200 0.043 0.000 1.083 99 S CB 0.279 63.623 63.200 0.240 0.000 0.859 99 S HN 0.761 nan 8.310 nan 0.000 0.495 100 K N 4.037 124.282 120.400 -0.258 0.000 2.057 100 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 100 K C 2.034 178.489 176.600 -0.242 0.000 1.050 100 K CA 1.431 57.592 56.287 -0.210 0.000 0.935 100 K CB -0.252 32.111 32.500 -0.228 0.000 0.715 100 K HN 0.573 nan 8.250 nan 0.000 0.439 101 K N 0.510 120.720 120.400 -0.317 0.000 2.063 101 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 101 K C 0.872 177.095 176.600 -0.628 0.000 1.048 101 K CA 1.687 57.700 56.287 -0.457 0.000 0.928 101 K CB -0.089 32.099 32.500 -0.521 0.000 0.713 101 K HN 0.371 nan 8.250 nan 0.000 0.442 102 H N -1.043 117.869 119.070 -0.262 0.000 2.469 102 H HA 0.365 4.921 4.556 -0.001 0.000 0.286 102 H C 0.945 176.033 175.328 -0.400 0.000 1.106 102 H CA 0.432 56.203 56.048 -0.461 0.000 1.055 102 H CB 0.528 29.807 29.762 -0.804 0.000 1.618 102 H HN 0.276 nan 8.280 nan 0.000 0.559 103 A N 1.537 124.237 122.820 -0.200 0.000 1.978 103 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 103 A C 2.329 179.824 177.584 -0.149 0.000 1.170 103 A CA 1.578 53.518 52.037 -0.162 0.000 0.636 103 A CB -0.055 18.875 19.000 -0.117 0.000 0.810 103 A HN 0.450 nan 8.150 nan 0.000 0.448 104 E N 0.719 120.825 120.200 -0.156 0.000 2.268 104 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 104 E C 1.186 177.715 176.600 -0.118 0.000 0.995 104 E CA 1.363 57.697 56.400 -0.110 0.000 0.836 104 E CB -0.341 29.296 29.700 -0.105 0.000 0.763 104 E HN 0.642 nan 8.360 nan 0.000 0.491 105 K N 0.300 120.557 120.400 -0.238 0.000 2.404 105 K HA 0.070 4.390 4.320 -0.001 0.000 0.194 105 K C -0.262 176.308 176.600 -0.050 0.000 1.023 105 K CA 0.097 56.241 56.287 -0.239 0.000 1.094 105 K CB 0.080 32.178 32.500 -0.670 0.000 0.841 105 K HN -0.027 nan 8.250 nan 0.000 0.523 106 N N 0.474 119.123 118.700 -0.086 0.000 2.738 106 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 106 N C -1.619 173.918 175.510 0.045 0.000 1.047 106 N CA 0.734 53.718 53.050 -0.110 0.000 0.707 106 N CB -1.248 37.309 38.487 0.117 0.000 0.937 106 N HN 0.229 nan 8.380 nan 0.000 0.545 107 W N 0.637 121.819 121.300 -0.197 0.000 2.331 107 W HA 0.503 5.163 4.660 -0.001 0.000 0.306 107 W C 0.486 176.933 176.519 -0.121 0.000 1.162 107 W CA -0.522 56.795 57.345 -0.047 0.000 1.232 107 W CB -0.241 29.230 29.460 0.019 0.000 1.235 107 W HN -0.007 nan 8.180 nan 0.000 0.479 108 F N 1.225 121.321 119.950 0.242 0.000 2.541 108 F HA 0.517 5.044 4.527 -0.000 0.000 0.331 108 F C 0.292 176.202 175.800 0.185 0.000 1.057 108 F CA -1.390 56.722 58.000 0.186 0.000 0.975 108 F CB 0.676 39.720 39.000 0.073 0.000 1.246 108 F HN -0.285 nan 8.300 nan 0.000 0.484 109 V N 1.485 121.644 119.914 0.408 0.000 2.461 109 V HA 0.703 4.823 4.120 -0.001 0.000 0.275 109 V C 0.285 176.654 176.094 0.457 0.000 1.047 109 V CA -0.085 62.355 62.300 0.234 0.000 0.955 109 V CB 0.472 32.219 31.823 -0.126 0.000 0.988 109 V HN 0.891 nan 8.190 nan 0.000 0.471 110 G N 4.410 113.412 108.800 0.337 0.000 2.673 110 G HA2 0.661 4.621 3.960 -0.001 0.000 0.292 110 G HA3 0.661 4.621 3.960 -0.001 0.000 0.292 110 G C -1.768 173.188 174.900 0.093 0.000 1.450 110 G CA -0.736 44.507 45.100 0.238 0.000 0.837 110 G HN 0.550 nan 8.290 nan 0.000 0.505 111 L N 0.642 121.805 121.223 -0.100 0.000 2.362 111 L HA 0.533 4.873 4.340 -0.001 0.000 0.271 111 L C 0.343 177.088 176.870 -0.209 0.000 1.002 111 L CA -0.999 53.754 54.840 -0.145 0.000 0.818 111 L CB 2.416 44.363 42.059 -0.187 0.000 1.298 111 L HN 0.416 nan 8.230 nan 0.000 0.420 112 K N 1.001 121.293 120.400 -0.179 0.000 2.120 112 K HA 0.214 4.533 4.320 -0.001 0.000 0.245 112 K C 0.685 177.184 176.600 -0.169 0.000 1.024 112 K CA -0.504 55.686 56.287 -0.161 0.000 0.906 112 K CB 0.965 33.391 32.500 -0.124 0.000 1.051 112 K HN 0.420 nan 8.250 nan 0.000 0.491 113 K N 0.898 121.230 120.400 -0.113 0.000 2.211 113 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 113 K C 1.157 177.768 176.600 0.018 0.000 1.047 113 K CA 1.671 57.929 56.287 -0.049 0.000 0.935 113 K CB -0.181 32.291 32.500 -0.046 0.000 0.728 113 K HN 0.499 nan 8.250 nan 0.000 0.452 114 N N -0.458 118.205 118.700 -0.061 0.000 2.383 114 N HA 0.020 4.759 4.740 -0.001 0.000 0.192 114 N C 0.849 176.231 175.510 -0.214 0.000 1.141 114 N CA 0.754 53.776 53.050 -0.047 0.000 0.851 114 N CB 0.558 39.019 38.487 -0.043 0.000 0.976 114 N HN 0.180 nan 8.380 nan 0.000 0.465 115 G N -0.608 107.854 108.800 -0.564 0.000 2.159 115 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.256 115 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.256 115 G C 0.054 174.726 174.900 -0.380 0.000 0.977 115 G CA 0.459 44.984 45.100 -0.958 0.000 0.652 115 G HN 0.869 nan 8.290 nan 0.000 0.531 116 S N -0.954 114.611 115.700 -0.226 0.000 2.616 116 S HA 0.648 5.118 4.470 -0.001 0.000 0.277 116 S C 0.680 175.219 174.600 -0.100 0.000 1.234 116 S CA -0.249 57.878 58.200 -0.121 0.000 1.028 116 S CB 1.873 65.023 63.200 -0.084 0.000 0.988 116 S HN 0.782 nan 8.310 nan 0.000 0.522 117 C N 2.490 121.759 119.300 -0.052 0.000 2.644 117 C HA 0.376 4.836 4.460 -0.001 0.000 0.417 117 C C 1.026 175.993 174.990 -0.039 0.000 1.304 117 C CA -0.516 58.487 59.018 -0.024 0.000 2.035 117 C CB -0.500 27.244 27.740 0.007 0.000 2.673 117 C HN 0.817 nan 8.230 nan 0.000 0.602 118 K N 1.606 121.986 120.400 -0.034 0.000 2.144 118 K HA 0.333 4.653 4.320 -0.001 0.000 0.270 118 K C 0.214 176.773 176.600 -0.068 0.000 1.005 118 K CA -0.310 55.942 56.287 -0.057 0.000 0.932 118 K CB 0.789 33.252 32.500 -0.062 0.000 1.021 118 K HN 0.604 nan 8.250 nan 0.000 0.462 119 R N 0.857 121.288 120.500 -0.115 0.000 2.441 119 R HA 0.059 4.399 4.340 -0.001 0.000 0.284 119 R C 1.312 177.420 176.300 -0.320 0.000 1.070 119 R CA 0.224 56.206 56.100 -0.197 0.000 1.047 119 R CB 0.783 30.961 30.300 -0.205 0.000 1.016 119 R HN 0.890 nan 8.270 nan 0.000 0.477 120 G N 4.712 113.193 108.800 -0.532 0.000 2.732 120 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.222 120 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.222 120 G C -1.053 173.267 174.900 -0.966 0.000 1.203 120 G CA 0.751 45.323 45.100 -0.880 0.000 0.780 120 G HN 0.597 nan 8.290 nan 0.000 0.621 121 P HA -0.049 nan 4.420 nan 0.000 0.221 121 P C 1.704 178.955 177.300 -0.082 0.000 1.145 121 P CA 0.830 63.725 63.100 -0.341 0.000 0.795 121 P CB 0.085 31.664 31.700 -0.202 0.000 0.775 122 R N -0.861 119.563 120.500 -0.127 0.000 2.310 122 R HA 0.111 4.451 4.340 -0.001 0.000 0.202 122 R C 0.976 177.294 176.300 0.030 0.000 0.933 122 R CA 0.593 56.682 56.100 -0.018 0.000 1.054 122 R CB -1.176 29.088 30.300 -0.059 0.000 0.985 122 R HN 0.312 nan 8.270 nan 0.000 0.489 123 T N -0.426 114.154 114.554 0.043 0.000 2.934 123 T HA 0.531 4.881 4.350 -0.001 0.000 0.283 123 T C -0.229 174.591 174.700 0.200 0.000 1.005 123 T CA -0.672 61.449 62.100 0.035 0.000 1.041 123 T CB 1.536 70.500 68.868 0.159 0.000 1.042 123 T HN 0.504 nan 8.240 nan 0.000 0.505 124 H N -2.118 116.967 119.070 0.025 0.000 3.024 124 H HA 0.431 4.986 4.556 -0.001 0.000 0.324 124 H C -1.842 173.375 175.328 -0.186 0.000 1.347 124 H CA -1.249 54.845 56.048 0.076 0.000 1.182 124 H CB -0.335 29.506 29.762 0.131 0.000 1.889 124 H HN 0.546 nan 8.280 nan 0.000 0.528 125 Y N 0.911 121.300 120.300 0.148 0.000 2.702 125 Y HA 0.281 4.830 4.550 -0.001 0.000 0.336 125 Y C 1.966 177.895 175.900 0.050 0.000 1.235 125 Y CA 2.485 60.580 58.100 -0.008 0.000 1.492 125 Y CB 0.496 39.056 38.460 0.165 0.000 1.308 125 Y HN 1.180 nan 8.280 nan 0.000 0.589 126 G N 1.279 110.152 108.800 0.121 0.000 2.232 126 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 126 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 126 G C 0.110 174.972 174.900 -0.064 0.000 0.996 126 G CA -0.166 44.975 45.100 0.068 0.000 0.626 126 G HN 0.549 nan 8.290 nan 0.000 0.509 127 Q N 0.091 119.749 119.800 -0.237 0.000 2.306 127 Q HA 0.521 4.861 4.340 -0.001 0.000 0.241 127 Q C 0.900 176.718 176.000 -0.303 0.000 0.948 127 Q CA -0.589 55.026 55.803 -0.312 0.000 0.886 127 Q CB 0.853 29.290 28.738 -0.502 0.000 1.227 127 Q HN 0.032 nan 8.270 nan 0.000 0.457 128 K N 0.739 120.972 120.400 -0.279 0.000 2.243 128 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 128 K C 1.717 178.076 176.600 -0.402 0.000 1.051 128 K CA 0.818 56.909 56.287 -0.327 0.000 0.970 128 K CB -0.258 32.086 32.500 -0.260 0.000 0.755 128 K HN 0.675 nan 8.250 nan 0.000 0.465 129 A N 2.047 124.651 122.820 -0.360 0.000 1.978 129 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 129 A C 2.022 179.349 177.584 -0.429 0.000 1.170 129 A CA 1.512 53.325 52.037 -0.374 0.000 0.636 129 A CB -0.732 18.102 19.000 -0.277 0.000 0.810 129 A HN 0.460 nan 8.150 nan 0.000 0.448 130 I N -3.090 117.240 120.570 -0.400 0.000 3.793 130 I HA 0.295 4.465 4.170 -0.001 0.000 0.315 130 I C -0.242 175.712 176.117 -0.271 0.000 1.275 130 I CA -0.169 60.963 61.300 -0.280 0.000 1.214 130 I CB -0.080 37.625 38.000 -0.492 0.000 1.018 130 I HN 0.003 nan 8.210 nan 0.000 0.439 131 L N 1.787 122.709 121.223 -0.502 0.000 2.265 131 L HA 0.355 4.695 4.340 -0.001 0.000 0.288 131 L C -1.168 175.409 176.870 -0.488 0.000 1.058 131 L CA -0.187 54.382 54.840 -0.452 0.000 0.809 131 L CB 0.274 41.844 42.059 -0.815 0.000 1.179 131 L HN 0.195 nan 8.230 nan 0.000 0.429 132 W N 4.155 125.521 121.300 0.109 0.000 2.689 132 W HA 0.590 5.250 4.660 -0.000 0.000 0.340 132 W C -0.884 175.836 176.519 0.335 0.000 1.060 132 W CA -0.623 56.854 57.345 0.221 0.000 1.218 132 W CB 1.627 31.248 29.460 0.268 0.000 1.410 132 W HN 0.122 nan 8.180 nan 0.000 0.528 133 L N 5.432 127.016 121.223 0.601 0.000 2.342 133 L HA 0.506 4.846 4.340 -0.001 0.000 0.276 133 L C -2.246 174.850 176.870 0.377 0.000 0.997 133 L CA -2.551 52.530 54.840 0.402 0.000 0.838 133 L CB 1.418 43.693 42.059 0.360 0.000 1.224 133 L HN 0.065 nan 8.230 nan 0.000 0.416 134 P HA 0.296 nan 4.420 nan 0.000 0.282 134 P C -1.198 176.206 177.300 0.173 0.000 1.262 134 P CA -0.208 63.032 63.100 0.235 0.000 0.773 134 P CB 1.014 32.828 31.700 0.190 0.000 0.879 135 L N 5.479 126.818 121.223 0.194 0.000 2.354 135 L HA 0.534 4.874 4.340 -0.001 0.000 0.269 135 L C -2.402 174.525 176.870 0.096 0.000 1.005 135 L CA -2.985 51.936 54.840 0.136 0.000 0.819 135 L CB 2.150 44.314 42.059 0.176 0.000 1.311 135 L HN 0.110 nan 8.230 nan 0.000 0.423 136 P HA 0.046 nan 4.420 nan 0.000 0.269 136 P C -0.343 176.964 177.300 0.013 0.000 1.209 136 P CA -0.335 62.784 63.100 0.031 0.000 0.776 136 P CB 0.681 32.391 31.700 0.016 0.000 0.876 137 V N 0.000 119.912 119.914 -0.004 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 137 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556