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 3gtv_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 T N -0.101 114.488 114.554 0.058 0.000 2.933 2 T HA 0.401 4.751 4.350 0.000 0.000 0.306 2 T C -0.080 174.673 174.700 0.089 0.000 1.045 2 T CA 0.421 62.555 62.100 0.057 0.000 1.143 2 T CB 0.527 69.417 68.868 0.037 0.000 1.003 2 T HN 0.456 nan 8.240 nan 0.000 0.540 3 K N 1.270 121.720 120.400 0.084 0.000 2.259 3 K HA 0.775 5.096 4.320 0.000 0.000 0.249 3 K C -0.537 176.108 176.600 0.075 0.000 0.942 3 K CA -0.948 55.407 56.287 0.114 0.000 0.816 3 K CB 2.393 34.965 32.500 0.121 0.000 1.155 3 K HN 0.851 nan 8.250 nan 0.000 0.428 4 A N 1.162 124.049 122.820 0.111 0.000 2.527 4 A HA 0.814 5.134 4.320 0.000 0.000 0.293 4 A C -1.606 176.103 177.584 0.209 0.000 1.117 4 A CA -0.725 51.351 52.037 0.065 0.000 0.723 4 A CB 1.898 20.814 19.000 -0.141 0.000 1.313 4 A HN 0.424 nan 8.150 nan 0.000 0.411 5 V N -0.825 119.174 119.914 0.141 0.000 3.130 5 V HA 0.767 4.887 4.120 0.000 0.000 0.310 5 V C -1.403 174.791 176.094 0.167 0.000 1.158 5 V CA -0.275 62.112 62.300 0.146 0.000 1.029 5 V CB 2.072 33.907 31.823 0.020 0.000 1.057 5 V HN 1.676 nan 8.190 nan 0.000 0.436 6 C N 3.713 123.098 119.300 0.142 0.000 2.716 6 C HA 0.698 5.158 4.460 0.000 0.000 0.366 6 C C -1.052 173.962 174.990 0.040 0.000 1.073 6 C CA -0.398 58.690 59.018 0.116 0.000 1.260 6 C CB 0.593 28.477 27.740 0.240 0.000 1.755 6 C HN 0.775 nan 8.230 nan 0.000 0.475 7 V N 7.501 127.425 119.914 0.017 0.000 2.364 7 V HA 0.383 4.503 4.120 0.000 0.000 0.272 7 V C 0.104 176.198 176.094 0.001 0.000 1.036 7 V CA -0.218 62.082 62.300 0.000 0.000 0.880 7 V CB 1.280 33.099 31.823 -0.007 0.000 0.991 7 V HN 0.724 nan 8.190 nan 0.000 0.460 8 L N 6.051 127.274 121.223 -0.000 0.000 2.276 8 L HA 0.581 4.921 4.340 0.000 0.000 0.286 8 L C 0.082 176.942 176.870 -0.018 0.000 1.061 8 L CA -0.257 54.580 54.840 -0.005 0.000 0.807 8 L CB 0.698 42.763 42.059 0.009 0.000 1.177 8 L HN 0.572 nan 8.230 nan 0.000 0.429 9 K N 1.653 122.039 120.400 -0.023 0.000 2.443 9 K HA 0.823 5.143 4.320 0.000 0.000 0.251 9 K C -0.213 176.368 176.600 -0.032 0.000 0.972 9 K CA -0.690 55.582 56.287 -0.026 0.000 0.833 9 K CB 2.751 35.238 32.500 -0.021 0.000 1.317 9 K HN 0.713 nan 8.250 nan 0.000 0.441 10 G N -0.196 108.585 108.800 -0.031 0.000 2.976 10 G HA2 0.144 4.104 3.960 0.000 0.000 0.276 10 G HA3 0.144 4.104 3.960 0.000 0.000 0.276 10 G C -0.713 174.173 174.900 -0.023 0.000 1.207 10 G CA -0.334 44.748 45.100 -0.031 0.000 0.803 10 G HN 0.514 nan 8.290 nan 0.000 0.572 11 D N -0.255 120.134 120.400 -0.019 0.000 2.360 11 D HA 0.209 4.849 4.640 0.000 0.000 0.210 11 D C 1.314 177.607 176.300 -0.011 0.000 1.047 11 D CA 0.773 54.765 54.000 -0.013 0.000 0.854 11 D CB 1.066 41.861 40.800 -0.009 0.000 0.936 11 D HN 0.398 nan 8.370 nan 0.000 0.514 12 G N 0.995 109.786 108.800 -0.014 0.000 3.039 12 G HA2 0.335 4.295 3.960 0.000 0.000 0.159 12 G HA3 0.335 4.295 3.960 0.000 0.000 0.159 12 G C -1.739 173.150 174.900 -0.017 0.000 1.284 12 G CA -0.462 44.631 45.100 -0.012 0.000 0.996 12 G HN -0.110 nan 8.290 nan 0.000 0.592 13 P HA 0.204 nan 4.420 nan 0.000 0.255 13 P C 0.058 177.338 177.300 -0.033 0.000 1.248 13 P CA -0.054 63.033 63.100 -0.022 0.000 0.807 13 P CB 0.355 32.043 31.700 -0.019 0.000 1.150 14 V N 2.930 122.819 119.914 -0.042 0.000 2.470 14 V HA 0.168 4.288 4.120 0.000 0.000 0.276 14 V C 0.440 176.505 176.094 -0.047 0.000 1.040 14 V CA 0.170 62.435 62.300 -0.058 0.000 1.008 14 V CB 0.096 31.872 31.823 -0.079 0.000 0.990 14 V HN 0.269 nan 8.190 nan 0.000 0.477 15 Q N 3.871 123.643 119.800 -0.047 0.000 2.377 15 Q HA 0.847 5.187 4.340 0.000 0.000 0.279 15 Q C -0.545 175.432 176.000 -0.039 0.000 1.049 15 Q CA -0.977 54.805 55.803 -0.036 0.000 0.825 15 Q CB 2.853 31.574 28.738 -0.029 0.000 1.401 15 Q HN 0.777 nan 8.270 nan 0.000 0.404 16 G N 0.991 109.772 108.800 -0.032 0.000 2.547 16 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 16 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 16 G C -1.749 173.131 174.900 -0.033 0.000 1.471 16 G CA -0.827 44.251 45.100 -0.037 0.000 0.798 16 G HN 0.543 nan 8.290 nan 0.000 0.504 17 I N 1.311 121.849 120.570 -0.054 0.000 2.447 17 I HA 0.410 4.580 4.170 0.000 0.000 0.287 17 I C -0.745 175.288 176.117 -0.140 0.000 1.023 17 I CA -0.834 60.422 61.300 -0.074 0.000 1.083 17 I CB 1.900 39.856 38.000 -0.074 0.000 1.245 17 I HN 0.152 nan 8.210 nan 0.000 0.434 18 I N 5.675 126.148 120.570 -0.161 0.000 2.404 18 I HA 0.398 4.568 4.170 0.000 0.000 0.293 18 I C -0.280 175.498 176.117 -0.566 0.000 0.992 18 I CA -0.597 60.496 61.300 -0.344 0.000 1.149 18 I CB 1.478 39.346 38.000 -0.220 0.000 1.315 18 I HN 0.544 nan 8.210 nan 0.000 0.446 19 N N 5.539 123.663 118.700 -0.960 0.000 2.430 19 N HA 0.633 5.373 4.740 0.000 0.000 0.298 19 N C -1.172 173.596 175.510 -1.236 0.000 1.130 19 N CA -0.286 52.110 53.050 -1.091 0.000 0.894 19 N CB 2.281 39.748 38.487 -1.701 0.000 1.209 19 N HN 0.213 nan 8.380 nan 0.000 0.503 20 F N -0.048 119.641 119.950 -0.436 0.000 2.563 20 F HA 0.439 4.966 4.527 0.000 0.000 0.316 20 F C 0.313 176.157 175.800 0.073 0.000 1.076 20 F CA -0.809 57.128 58.000 -0.105 0.000 0.921 20 F CB 1.984 40.961 39.000 -0.039 0.000 1.209 20 F HN 0.328 nan 8.300 nan 0.000 0.462 21 E N 1.645 122.105 120.200 0.432 0.000 2.311 21 E HA 0.241 4.591 4.350 0.000 0.000 0.281 21 E C -1.847 174.905 176.600 0.254 0.000 0.905 21 E CA -0.599 56.021 56.400 0.366 0.000 0.778 21 E CB 1.817 31.809 29.700 0.488 0.000 1.240 21 E HN 0.739 nan 8.360 nan 0.000 0.410 22 Q N 5.131 125.037 119.800 0.176 0.000 2.464 22 Q HA 0.233 4.573 4.340 0.000 0.000 0.256 22 Q C 0.254 176.309 176.000 0.093 0.000 1.020 22 Q CA -0.579 55.300 55.803 0.127 0.000 0.716 22 Q CB 0.845 29.647 28.738 0.108 0.000 1.230 22 Q HN 0.479 nan 8.270 nan 0.000 0.494 23 K N 1.102 121.550 120.400 0.081 0.000 2.103 23 K HA -0.066 4.254 4.320 0.000 0.000 0.207 23 K C 0.023 176.651 176.600 0.046 0.000 1.048 23 K CA 1.225 57.547 56.287 0.058 0.000 0.930 23 K CB 0.326 32.853 32.500 0.045 0.000 0.716 23 K HN 0.521 nan 8.250 nan 0.000 0.444 24 E N 0.482 120.709 120.200 0.045 0.000 2.238 24 E HA 0.101 4.451 4.350 0.000 0.000 0.267 24 E C -0.916 175.705 176.600 0.034 0.000 0.887 24 E CA -0.479 55.942 56.400 0.034 0.000 0.769 24 E CB 2.005 31.723 29.700 0.029 0.000 1.187 24 E HN -0.051 nan 8.360 nan 0.000 0.416 25 S N 2.974 118.690 115.700 0.026 0.000 2.673 25 S HA -0.101 4.369 4.470 0.000 0.000 0.308 25 S C 0.516 175.129 174.600 0.021 0.000 1.246 25 S CA 0.278 58.491 58.200 0.021 0.000 1.077 25 S CB -0.348 62.859 63.200 0.013 0.000 0.814 25 S HN 0.556 nan 8.310 nan 0.000 0.503 26 N N 1.690 120.404 118.700 0.024 0.000 2.828 26 N HA -0.129 4.611 4.740 0.000 0.000 0.248 26 N C 0.284 175.815 175.510 0.034 0.000 1.044 26 N CA 1.384 54.448 53.050 0.023 0.000 0.851 26 N CB -1.771 36.719 38.487 0.005 0.000 1.136 26 N HN 0.805 nan 8.380 nan 0.000 0.572 27 G N 0.026 108.850 108.800 0.041 0.000 2.510 27 G HA2 0.562 4.522 3.960 0.000 0.000 0.280 27 G HA3 0.562 4.522 3.960 0.000 0.000 0.280 27 G C -2.556 172.381 174.900 0.062 0.000 1.386 27 G CA -0.711 44.417 45.100 0.046 0.000 1.047 27 G HN 0.006 nan 8.290 nan 0.000 0.527 28 P HA 0.283 nan 4.420 nan 0.000 0.271 28 P C -0.543 176.820 177.300 0.105 0.000 1.216 28 P CA -0.320 62.828 63.100 0.079 0.000 0.776 28 P CB 1.268 33.008 31.700 0.066 0.000 0.881 29 V N 3.832 123.826 119.914 0.133 0.000 2.370 29 V HA 0.267 4.387 4.120 0.000 0.000 0.279 29 V C 0.560 176.776 176.094 0.202 0.000 1.029 29 V CA -0.578 61.831 62.300 0.182 0.000 0.870 29 V CB 0.940 32.892 31.823 0.216 0.000 0.984 29 V HN 0.432 nan 8.190 nan 0.000 0.451 30 K N 3.908 124.451 120.400 0.237 0.000 2.258 30 K HA 0.548 4.868 4.320 0.000 0.000 0.284 30 K C -1.090 175.752 176.600 0.403 0.000 1.051 30 K CA -0.300 56.152 56.287 0.276 0.000 0.923 30 K CB 1.115 33.742 32.500 0.212 0.000 1.046 30 K HN 0.532 nan 8.250 nan 0.000 0.474 31 V N 6.197 126.287 119.914 0.293 0.000 2.407 31 V HA 0.508 4.628 4.120 0.000 0.000 0.291 31 V C -1.093 175.098 176.094 0.162 0.000 1.018 31 V CA -0.627 61.719 62.300 0.077 0.000 0.842 31 V CB 0.243 32.091 31.823 0.041 0.000 0.996 31 V HN 0.913 nan 8.190 nan 0.000 0.426 32 W N 3.772 124.966 121.300 -0.177 0.000 3.167 32 W HA 0.952 5.612 4.660 -0.000 0.000 0.324 32 W C -0.097 176.339 176.519 -0.138 0.000 1.230 32 W CA -0.120 57.151 57.345 -0.124 0.000 1.184 32 W CB 1.447 30.860 29.460 -0.079 0.000 1.414 32 W HN 0.922 nan 8.180 nan 0.000 0.551 33 G N 0.500 109.278 108.800 -0.037 0.000 2.399 33 G HA2 0.457 4.417 3.960 0.000 0.000 0.256 33 G HA3 0.457 4.417 3.960 0.000 0.000 0.256 33 G C -1.532 173.332 174.900 -0.060 0.000 1.236 33 G CA -0.196 44.829 45.100 -0.124 0.000 0.914 33 G HN 1.242 nan 8.290 nan 0.000 0.482 34 S N -0.863 114.786 115.700 -0.084 0.000 2.546 34 S HA 0.749 5.219 4.470 0.000 0.000 0.272 34 S C -1.206 173.342 174.600 -0.086 0.000 1.140 34 S CA -0.689 57.467 58.200 -0.073 0.000 0.920 34 S CB 1.038 64.215 63.200 -0.038 0.000 1.083 34 S HN 0.775 nan 8.310 nan 0.000 0.476 35 I N 4.271 124.781 120.570 -0.101 0.000 2.509 35 I HA 0.538 4.708 4.170 0.000 0.000 0.293 35 I C -0.240 175.826 176.117 -0.086 0.000 1.020 35 I CA -0.832 60.410 61.300 -0.097 0.000 1.088 35 I CB 2.195 40.117 38.000 -0.130 0.000 1.267 35 I HN 0.717 nan 8.210 nan 0.000 0.430 36 K N 2.824 123.181 120.400 -0.071 0.000 2.378 36 K HA 0.816 5.137 4.320 0.000 0.000 0.244 36 K C 0.521 177.082 176.600 -0.066 0.000 1.039 36 K CA -0.338 55.912 56.287 -0.060 0.000 0.863 36 K CB 1.996 34.471 32.500 -0.041 0.000 1.326 36 K HN 0.736 nan 8.250 nan 0.000 0.460 37 G N 0.137 108.905 108.800 -0.053 0.000 2.159 37 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 37 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 37 G C -0.271 174.590 174.900 -0.065 0.000 0.977 37 G CA 0.381 45.452 45.100 -0.049 0.000 0.652 37 G HN 0.349 nan 8.290 nan 0.000 0.531 38 L N 1.332 122.499 121.223 -0.093 0.000 2.379 38 L HA 0.612 4.952 4.340 0.000 0.000 0.269 38 L C 1.486 178.349 176.870 -0.011 0.000 1.084 38 L CA -0.332 54.418 54.840 -0.149 0.000 0.802 38 L CB 1.287 43.161 42.059 -0.309 0.000 1.175 38 L HN 0.342 nan 8.230 nan 0.000 0.448 39 T N -1.817 112.798 114.554 0.102 0.000 2.899 39 T HA 0.131 4.481 4.350 0.000 0.000 0.295 39 T C -0.007 174.835 174.700 0.237 0.000 1.033 39 T CA -0.783 61.419 62.100 0.171 0.000 1.084 39 T CB 1.049 70.021 68.868 0.174 0.000 0.979 39 T HN 0.618 nan 8.240 nan 0.000 0.532 40 E N 0.747 121.016 120.200 0.115 0.000 2.415 40 E HA 0.419 4.769 4.350 0.000 0.000 0.263 40 E C 0.794 177.430 176.600 0.059 0.000 0.995 40 E CA 0.796 57.244 56.400 0.080 0.000 0.915 40 E CB -0.496 29.228 29.700 0.039 0.000 0.951 40 E HN 1.091 nan 8.360 nan 0.000 0.449 41 G N 2.872 111.703 108.800 0.051 0.000 2.297 41 G HA2 -0.144 3.816 3.960 0.000 0.000 0.209 41 G HA3 -0.144 3.816 3.960 0.000 0.000 0.209 41 G C -1.097 173.777 174.900 -0.043 0.000 1.267 41 G CA -0.591 44.497 45.100 -0.020 0.000 1.127 41 G HN 0.527 nan 8.290 nan 0.000 0.498 42 L N 1.551 122.686 121.223 -0.146 0.000 2.312 42 L HA 0.608 4.948 4.340 0.000 0.000 0.281 42 L C -0.161 176.526 176.870 -0.306 0.000 1.070 42 L CA -0.774 53.995 54.840 -0.118 0.000 0.805 42 L CB 1.362 43.389 42.059 -0.052 0.000 1.174 42 L HN 0.545 nan 8.230 nan 0.000 0.434 43 H N 1.857 120.947 119.070 0.034 0.000 2.782 43 H HA 0.226 4.782 4.556 0.000 0.000 0.347 43 H C -0.001 175.376 175.328 0.083 0.000 1.038 43 H CA -0.658 55.429 56.048 0.065 0.000 1.255 43 H CB 2.130 31.920 29.762 0.046 0.000 1.623 43 H HN 0.766 nan 8.280 nan 0.000 0.525 44 G N 1.673 110.600 108.800 0.210 0.000 2.414 44 G HA2 0.152 4.112 3.960 0.000 0.000 0.236 44 G HA3 0.152 4.112 3.960 0.000 0.000 0.236 44 G C -0.916 173.980 174.900 -0.007 0.000 1.293 44 G CA 0.122 45.255 45.100 0.055 0.000 0.869 44 G HN 0.390 nan 8.290 nan 0.000 0.556 45 F N 2.586 122.211 119.950 -0.541 0.000 2.716 45 F HA 0.469 4.996 4.527 -0.000 0.000 0.354 45 F C -0.412 175.196 175.800 -0.320 0.000 1.168 45 F CA -1.027 56.799 58.000 -0.289 0.000 1.045 45 F CB 0.994 39.939 39.000 -0.093 0.000 1.311 45 F HN 0.607 nan 8.300 nan 0.000 0.477 46 H N 2.731 121.742 119.070 -0.098 0.000 2.895 46 H HA 0.633 5.189 4.556 0.000 0.000 0.373 46 H C -1.125 174.135 175.328 -0.113 0.000 1.174 46 H CA -1.423 54.527 56.048 -0.163 0.000 1.144 46 H CB 2.142 31.677 29.762 -0.377 0.000 1.793 46 H HN 0.180 nan 8.280 nan 0.000 0.551 47 V N 3.190 123.120 119.914 0.026 0.000 2.432 47 V HA 0.080 4.200 4.120 0.000 0.000 0.271 47 V C 0.278 176.429 176.094 0.096 0.000 1.046 47 V CA -0.257 62.074 62.300 0.053 0.000 0.945 47 V CB -0.051 31.794 31.823 0.037 0.000 0.992 47 V HN 0.727 nan 8.190 nan 0.000 0.471 48 H N 2.751 121.834 119.070 0.022 0.000 2.496 48 H HA 0.236 4.792 4.556 0.000 0.000 0.342 48 H C 0.864 176.148 175.328 -0.073 0.000 1.170 48 H CA -0.447 55.630 56.048 0.048 0.000 1.274 48 H CB 2.268 32.081 29.762 0.084 0.000 1.538 48 H HN 0.739 nan 8.280 nan 0.000 0.542 49 E N 1.801 121.953 120.200 -0.080 0.000 2.051 49 E HA -0.118 4.232 4.350 0.000 0.000 0.192 49 E C -0.429 175.915 176.600 -0.426 0.000 0.991 49 E CA 1.137 57.316 56.400 -0.368 0.000 0.799 49 E CB 0.256 29.485 29.700 -0.786 0.000 0.748 49 E HN 0.233 nan 8.360 nan 0.000 0.449 50 F N -0.739 119.235 119.950 0.041 0.000 2.443 50 F HA 0.416 4.943 4.527 0.000 0.000 0.335 50 F C 0.944 176.731 175.800 -0.022 0.000 1.104 50 F CA -0.855 57.145 58.000 -0.001 0.000 1.013 50 F CB 1.739 40.749 39.000 0.016 0.000 1.136 50 F HN -0.132 nan 8.300 nan 0.000 0.470 51 G N 1.220 110.109 108.800 0.147 0.000 3.581 51 G HA2 0.108 4.068 3.960 0.000 0.000 0.255 51 G HA3 0.108 4.068 3.960 0.000 0.000 0.255 51 G C -0.774 174.158 174.900 0.053 0.000 1.121 51 G CA -0.112 45.020 45.100 0.054 0.000 1.739 51 G HN 0.486 nan 8.290 nan 0.000 0.646 52 D N 0.274 120.725 120.400 0.085 0.000 2.453 52 D HA 0.148 4.788 4.640 0.000 0.000 0.238 52 D C 0.214 176.533 176.300 0.030 0.000 1.088 52 D CA -0.667 53.358 54.000 0.042 0.000 0.854 52 D CB 1.173 41.990 40.800 0.029 0.000 1.076 52 D HN 0.096 nan 8.370 nan 0.000 0.533 53 N N 1.580 120.284 118.700 0.007 0.000 2.238 53 N HA -0.029 4.711 4.740 0.000 0.000 0.222 53 N C 1.415 176.922 175.510 -0.005 0.000 1.133 53 N CA 0.355 53.405 53.050 -0.001 0.000 0.854 53 N CB 0.420 38.902 38.487 -0.008 0.000 1.041 53 N HN 0.385 nan 8.380 nan 0.000 0.510 54 T N -3.266 111.284 114.554 -0.007 0.000 2.803 54 T HA -0.086 4.264 4.350 0.000 0.000 0.269 54 T C 1.177 175.872 174.700 -0.008 0.000 1.052 54 T CA 1.140 63.233 62.100 -0.012 0.000 1.136 54 T CB -0.146 68.710 68.868 -0.019 0.000 0.864 54 T HN 0.131 nan 8.240 nan 0.000 0.467 55 A N 0.526 123.344 122.820 -0.004 0.000 2.749 55 A HA 0.740 5.060 4.320 0.000 0.000 0.299 55 A C 1.104 178.688 177.584 -0.000 0.000 1.105 55 A CA 0.042 52.078 52.037 -0.001 0.000 0.987 55 A CB -0.641 18.360 19.000 0.002 0.000 1.180 55 A HN 1.266 nan 8.150 nan 0.000 0.528 56 G N -1.097 107.700 108.800 -0.005 0.000 2.584 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.229 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.229 56 G C 0.908 175.798 174.900 -0.016 0.000 1.320 56 G CA -0.240 44.853 45.100 -0.011 0.000 0.891 56 G HN 0.747 nan 8.290 nan 0.000 0.573 57 C N -0.008 119.272 119.300 -0.032 0.000 2.432 57 C HA 0.074 4.534 4.460 0.000 0.000 0.282 57 C C 3.150 178.118 174.990 -0.036 0.000 1.388 57 C CA 1.883 60.864 59.018 -0.061 0.000 1.777 57 C CB -1.636 26.040 27.740 -0.107 0.000 1.882 57 C HN 0.880 nan 8.230 nan 0.000 0.520 58 T N 1.857 116.411 114.554 0.000 0.000 2.665 58 T HA -0.184 4.166 4.350 0.000 0.000 0.268 58 T C 1.869 176.611 174.700 0.069 0.000 1.035 58 T CA 2.303 64.424 62.100 0.036 0.000 1.151 58 T CB -0.387 68.501 68.868 0.034 0.000 0.862 58 T HN 0.776 nan 8.240 nan 0.000 0.438 59 S N 1.419 117.154 115.700 0.059 0.000 2.595 59 S HA 0.193 4.663 4.470 0.000 0.000 0.235 59 S C 2.102 176.805 174.600 0.171 0.000 0.974 59 S CA 0.550 58.803 58.200 0.087 0.000 0.942 59 S CB -0.363 62.859 63.200 0.037 0.000 0.766 59 S HN 0.521 nan 8.310 nan 0.000 0.536 60 A N 1.479 124.389 122.820 0.150 0.000 2.168 60 A HA 0.476 4.796 4.320 0.000 0.000 0.215 60 A C 1.622 179.388 177.584 0.303 0.000 1.152 60 A CA 0.702 52.859 52.037 0.200 0.000 0.716 60 A CB -1.265 17.769 19.000 0.057 0.000 0.794 60 A HN 1.301 nan 8.150 nan 0.000 0.465 61 G N -1.055 107.935 108.800 0.317 0.000 2.598 61 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 61 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 61 G C -2.704 172.335 174.900 0.232 0.000 1.302 61 G CA -0.217 45.053 45.100 0.283 0.000 0.903 61 G HN 0.438 nan 8.290 nan 0.000 0.575 62 P HA 0.346 nan 4.420 nan 0.000 0.279 62 P C 0.136 177.326 177.300 -0.182 0.000 1.282 62 P CA -0.430 62.617 63.100 -0.089 0.000 0.788 62 P CB 0.115 31.700 31.700 -0.192 0.000 1.139 63 H N -1.186 117.593 119.070 -0.485 0.000 2.929 63 H HA 0.008 4.564 4.556 0.000 0.000 0.358 63 H C -0.055 175.073 175.328 -0.332 0.000 1.111 63 H CA -0.598 55.142 56.048 -0.514 0.000 1.409 63 H CB -0.019 29.521 29.762 -0.370 0.000 1.373 63 H HN 0.305 nan 8.280 nan 0.000 0.610 64 F N 3.114 122.942 119.950 -0.204 0.000 2.519 64 F HA 0.025 4.552 4.527 0.000 0.000 0.375 64 F C 0.039 175.711 175.800 -0.213 0.000 1.084 64 F CA -0.652 57.220 58.000 -0.213 0.000 1.147 64 F CB -0.273 38.637 39.000 -0.150 0.000 1.088 64 F HN 0.435 nan 8.300 nan 0.000 0.555 65 N N 7.829 126.186 118.700 -0.571 0.000 2.752 65 N HA 0.377 5.117 4.740 0.000 0.000 0.260 65 N C -2.276 172.932 175.510 -0.503 0.000 1.562 65 N CA -1.757 50.970 53.050 -0.537 0.000 0.788 65 N CB 0.730 38.926 38.487 -0.486 0.000 1.192 65 N HN 0.193 nan 8.380 nan 0.000 0.503 66 P HA 0.050 nan 4.420 nan 0.000 0.225 66 P C 0.820 177.960 177.300 -0.267 0.000 1.156 66 P CA 0.770 63.591 63.100 -0.465 0.000 0.787 66 P CB 0.496 31.824 31.700 -0.619 0.000 0.802 67 L N -1.587 119.467 121.223 -0.282 0.000 2.607 67 L HA 0.175 4.515 4.340 0.000 0.000 0.228 67 L C 0.222 177.036 176.870 -0.093 0.000 1.123 67 L CA -0.013 54.741 54.840 -0.144 0.000 0.890 67 L CB -0.598 41.383 42.059 -0.129 0.000 1.103 67 L HN -0.140 nan 8.230 nan 0.000 0.468 68 S N 0.728 116.365 115.700 -0.106 0.000 3.706 68 S HA -0.173 4.297 4.470 0.000 0.000 0.363 68 S C 0.423 175.015 174.600 -0.014 0.000 0.999 68 S CA 0.714 58.879 58.200 -0.059 0.000 1.143 68 S CB -1.104 62.068 63.200 -0.046 0.000 0.902 68 S HN 0.509 nan 8.310 nan 0.000 0.476 69 R N 0.350 120.866 120.500 0.026 0.000 2.797 69 R HA 0.549 4.889 4.340 0.000 0.000 0.251 69 R C 0.217 176.568 176.300 0.085 0.000 1.107 69 R CA -0.983 55.134 56.100 0.029 0.000 1.084 69 R CB 0.953 31.241 30.300 -0.019 0.000 1.205 69 R HN 0.161 nan 8.270 nan 0.000 0.515 70 K N 0.417 120.791 120.400 -0.045 0.000 2.090 70 K HA 0.117 4.437 4.320 0.000 0.000 0.250 70 K C -0.281 176.032 176.600 -0.478 0.000 1.004 70 K CA -0.576 55.643 56.287 -0.113 0.000 0.919 70 K CB 0.591 33.053 32.500 -0.062 0.000 1.045 70 K HN 0.458 nan 8.250 nan 0.000 0.471 71 H N -0.594 118.088 119.070 -0.647 0.000 2.897 71 H HA 0.244 4.800 4.556 0.000 0.000 0.347 71 H C -0.077 175.043 175.328 -0.346 0.000 1.068 71 H CA 1.037 56.651 56.048 -0.723 0.000 1.426 71 H CB 0.541 30.102 29.762 -0.334 0.000 1.410 71 H HN 0.658 nan 8.280 nan 0.000 0.597 72 G N 1.940 110.229 108.800 -0.851 0.000 2.727 72 G HA2 0.493 4.453 3.960 0.000 0.000 0.289 72 G HA3 0.493 4.453 3.960 0.000 0.000 0.289 72 G C -0.351 174.262 174.900 -0.478 0.000 1.418 72 G CA -0.549 44.259 45.100 -0.486 0.000 0.818 72 G HN 0.898 nan 8.290 nan 0.000 0.486 73 G N -0.922 107.756 108.800 -0.205 0.000 2.616 73 G HA2 0.496 4.457 3.960 0.000 0.000 0.268 73 G HA3 0.496 4.457 3.960 0.000 0.000 0.268 73 G C -1.222 173.634 174.900 -0.073 0.000 1.213 73 G CA -0.889 44.154 45.100 -0.095 0.000 0.926 73 G HN 0.335 nan 8.290 nan 0.000 0.523 74 P HA -0.008 nan 4.420 nan 0.000 0.222 74 P C 1.195 178.496 177.300 0.001 0.000 1.147 74 P CA 1.093 64.199 63.100 0.010 0.000 0.790 74 P CB 0.311 32.041 31.700 0.051 0.000 0.780 75 K N -1.224 119.173 120.400 -0.006 0.000 2.374 75 K HA 0.145 4.465 4.320 0.000 0.000 0.202 75 K C 0.064 176.653 176.600 -0.018 0.000 1.040 75 K CA 0.057 56.342 56.287 -0.004 0.000 1.085 75 K CB 0.281 32.783 32.500 0.004 0.000 0.873 75 K HN 0.216 nan 8.250 nan 0.000 0.539 76 D N 1.991 122.368 120.400 -0.038 0.000 2.345 76 D HA 0.000 4.640 4.640 0.000 0.000 0.247 76 D C 1.253 177.524 176.300 -0.047 0.000 1.108 76 D CA 0.164 54.135 54.000 -0.049 0.000 0.894 76 D CB 1.409 42.162 40.800 -0.079 0.000 1.203 76 D HN -0.036 nan 8.370 nan 0.000 0.430 77 E N 1.119 121.296 120.200 -0.038 0.000 2.049 77 E HA -0.163 4.187 4.350 0.000 0.000 0.198 77 E C 0.123 176.693 176.600 -0.049 0.000 1.007 77 E CA 1.189 57.569 56.400 -0.034 0.000 0.809 77 E CB 0.283 29.966 29.700 -0.027 0.000 0.749 77 E HN 0.483 nan 8.360 nan 0.000 0.450 78 E N 0.682 120.843 120.200 -0.065 0.000 2.174 78 E HA 0.215 4.565 4.350 0.000 0.000 0.282 78 E C -0.235 176.280 176.600 -0.142 0.000 0.992 78 E CA -0.114 56.233 56.400 -0.088 0.000 0.803 78 E CB 0.958 30.610 29.700 -0.081 0.000 1.090 78 E HN 0.175 nan 8.360 nan 0.000 0.396 79 R N 1.711 122.114 120.500 -0.162 0.000 2.728 79 R HA 0.361 4.701 4.340 0.000 0.000 0.274 79 R C -0.924 175.267 176.300 -0.182 0.000 1.032 79 R CA -0.853 55.099 56.100 -0.246 0.000 0.866 79 R CB 0.757 30.944 30.300 -0.189 0.000 1.263 79 R HN 0.417 nan 8.270 nan 0.000 0.475 80 H N -0.093 118.891 119.070 -0.143 0.000 2.629 80 H HA 0.119 4.675 4.556 0.000 0.000 0.357 80 H C 1.117 176.350 175.328 -0.157 0.000 1.121 80 H CA -0.629 55.331 56.048 -0.147 0.000 1.406 80 H CB 1.758 31.478 29.762 -0.070 0.000 1.456 80 H HN 0.288 nan 8.280 nan 0.000 0.579 81 V N 2.632 122.476 119.914 -0.116 0.000 2.380 81 V HA -0.231 3.889 4.120 0.000 0.000 0.251 81 V C 2.169 178.287 176.094 0.040 0.000 1.063 81 V CA 2.374 64.598 62.300 -0.127 0.000 1.055 81 V CB -0.604 30.976 31.823 -0.404 0.000 0.657 81 V HN 1.065 nan 8.190 nan 0.000 0.455 82 G N -0.728 108.124 108.800 0.086 0.000 3.262 82 G HA2 -0.013 3.948 3.960 0.000 0.000 0.228 82 G HA3 -0.013 3.948 3.960 0.000 0.000 0.228 82 G C -0.003 174.937 174.900 0.067 0.000 1.197 82 G CA -0.179 44.992 45.100 0.119 0.000 0.819 82 G HN 0.437 nan 8.290 nan 0.000 0.531 83 D N 1.016 121.449 120.400 0.056 0.000 2.453 83 D HA 0.200 4.840 4.640 0.000 0.000 0.223 83 D C 1.117 177.480 176.300 0.105 0.000 1.183 83 D CA -0.093 53.941 54.000 0.057 0.000 0.933 83 D CB 1.256 41.978 40.800 -0.131 0.000 1.038 83 D HN 0.142 nan 8.370 nan 0.000 0.513 84 L N 1.100 122.430 121.223 0.179 0.000 2.653 84 L HA 0.237 4.577 4.340 0.000 0.000 0.231 84 L C 1.559 178.560 176.870 0.219 0.000 1.153 84 L CA -0.245 54.703 54.840 0.180 0.000 0.933 84 L CB -0.263 41.907 42.059 0.184 0.000 1.175 84 L HN 0.509 nan 8.230 nan 0.000 0.473 85 G N 0.956 109.889 108.800 0.223 0.000 2.514 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 85 G C -0.219 174.791 174.900 0.183 0.000 1.150 85 G CA -0.377 44.839 45.100 0.194 0.000 0.959 85 G HN 0.295 nan 8.290 nan 0.000 0.556 86 N N 0.057 118.840 118.700 0.139 0.000 2.292 86 N HA 0.648 5.388 4.740 0.000 0.000 0.303 86 N C 0.095 175.632 175.510 0.046 0.000 1.140 86 N CA 0.255 53.367 53.050 0.104 0.000 0.788 86 N CB 2.284 40.815 38.487 0.075 0.000 1.361 86 N HN 1.236 nan 8.380 nan 0.000 0.489 87 V N -1.640 118.269 119.914 -0.008 0.000 2.994 87 V HA 0.735 4.855 4.120 0.000 0.000 0.318 87 V C 0.038 176.124 176.094 -0.012 0.000 1.085 87 V CA -0.518 61.719 62.300 -0.105 0.000 0.998 87 V CB 1.624 33.240 31.823 -0.344 0.000 1.063 87 V HN 0.563 nan 8.190 nan 0.000 0.447 88 T N 2.269 116.808 114.554 -0.026 0.000 2.786 88 T HA 0.758 5.108 4.350 0.000 0.000 0.283 88 T C -0.039 174.674 174.700 0.021 0.000 0.992 88 T CA 0.087 62.197 62.100 0.016 0.000 0.954 88 T CB 1.171 70.039 68.868 0.000 0.000 0.934 88 T HN 1.297 nan 8.240 nan 0.000 0.440 89 A N 2.903 125.771 122.820 0.080 0.000 2.301 89 A HA 0.781 5.101 4.320 0.000 0.000 0.298 89 A C 0.909 178.515 177.584 0.037 0.000 1.185 89 A CA -0.552 51.515 52.037 0.051 0.000 0.830 89 A CB 0.325 19.378 19.000 0.088 0.000 1.112 89 A HN 0.930 nan 8.150 nan 0.000 0.508 90 G N 0.379 109.187 108.800 0.013 0.000 2.611 90 G HA2 0.260 4.220 3.960 0.000 0.000 0.273 90 G HA3 0.260 4.220 3.960 0.000 0.000 0.273 90 G C 0.786 175.695 174.900 0.015 0.000 1.305 90 G CA -0.314 44.792 45.100 0.010 0.000 1.010 90 G HN 0.809 nan 8.290 nan 0.000 0.509 91 K N -1.057 119.349 120.400 0.010 0.000 2.283 91 K HA -0.091 4.229 4.320 0.000 0.000 0.202 91 K C 1.701 178.306 176.600 0.008 0.000 1.048 91 K CA 0.932 57.225 56.287 0.011 0.000 0.948 91 K CB -0.002 32.502 32.500 0.007 0.000 0.742 91 K HN 0.378 nan 8.250 nan 0.000 0.458 92 D N -0.211 120.191 120.400 0.003 0.000 2.228 92 D HA -0.127 4.513 4.640 0.000 0.000 0.203 92 D C 1.190 177.488 176.300 -0.004 0.000 0.988 92 D CA 1.504 55.503 54.000 -0.002 0.000 0.864 92 D CB -0.100 40.696 40.800 -0.006 0.000 0.928 92 D HN 0.481 nan 8.370 nan 0.000 0.469 93 G N -0.847 107.953 108.800 0.001 0.000 2.162 93 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 93 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 93 G C 0.255 175.138 174.900 -0.028 0.000 0.976 93 G CA 0.459 45.555 45.100 -0.006 0.000 0.655 93 G HN 0.328 nan 8.290 nan 0.000 0.533 94 V N 0.790 120.690 119.914 -0.024 0.000 2.394 94 V HA 0.750 4.870 4.120 0.000 0.000 0.282 94 V C 0.595 176.663 176.094 -0.042 0.000 1.031 94 V CA -0.137 62.141 62.300 -0.037 0.000 0.881 94 V CB 1.595 33.401 31.823 -0.028 0.000 0.982 94 V HN 1.122 nan 8.190 nan 0.000 0.451 95 A N 4.717 127.496 122.820 -0.070 0.000 2.273 95 A HA 0.543 4.864 4.320 0.000 0.000 0.320 95 A C -0.002 177.523 177.584 -0.098 0.000 1.358 95 A CA -0.667 51.318 52.037 -0.087 0.000 0.910 95 A CB 0.048 18.969 19.000 -0.131 0.000 1.159 95 A HN 0.754 nan 8.150 nan 0.000 0.526 96 N N 2.246 120.905 118.700 -0.070 0.000 2.402 96 N HA 0.217 4.957 4.740 0.000 0.000 0.252 96 N C -0.482 174.984 175.510 -0.074 0.000 1.118 96 N CA 0.091 53.108 53.050 -0.054 0.000 0.945 96 N CB 1.475 39.948 38.487 -0.024 0.000 1.147 96 N HN 0.338 nan 8.380 nan 0.000 0.495 97 V N 1.473 121.324 119.914 -0.105 0.000 2.461 97 V HA 0.281 4.401 4.120 0.000 0.000 0.275 97 V C 0.556 176.643 176.094 -0.012 0.000 1.047 97 V CA -0.183 62.029 62.300 -0.148 0.000 0.955 97 V CB 1.234 32.867 31.823 -0.316 0.000 0.988 97 V HN 0.583 nan 8.190 nan 0.000 0.471 98 S N 5.834 121.537 115.700 0.005 0.000 2.737 98 S HA 0.728 5.198 4.470 0.000 0.000 0.269 98 S C -1.073 173.567 174.600 0.065 0.000 1.150 98 S CA -0.394 57.851 58.200 0.074 0.000 1.077 98 S CB 0.375 63.604 63.200 0.048 0.000 1.075 98 S HN 0.549 nan 8.310 nan 0.000 0.476 99 I N 2.927 123.562 120.570 0.108 0.000 2.865 99 I HA 0.546 4.716 4.170 0.000 0.000 0.302 99 I C -0.663 175.529 176.117 0.125 0.000 1.140 99 I CA -0.689 60.678 61.300 0.111 0.000 1.021 99 I CB 2.461 40.551 38.000 0.151 0.000 1.233 99 I HN 0.617 nan 8.210 nan 0.000 0.427 100 E N 3.212 123.475 120.200 0.105 0.000 2.260 100 E HA 0.458 4.808 4.350 0.000 0.000 0.266 100 E C -1.950 174.710 176.600 0.100 0.000 0.887 100 E CA -0.523 55.940 56.400 0.104 0.000 0.777 100 E CB 1.892 31.637 29.700 0.074 0.000 1.205 100 E HN 0.543 nan 8.360 nan 0.000 0.414 101 D N 2.425 122.894 120.400 0.116 0.000 2.646 101 D HA 0.352 4.992 4.640 0.000 0.000 0.245 101 D C 0.104 176.465 176.300 0.101 0.000 1.099 101 D CA -0.541 53.523 54.000 0.108 0.000 0.849 101 D CB 1.228 42.104 40.800 0.127 0.000 1.448 101 D HN 0.424 nan 8.370 nan 0.000 0.489 102 R N 2.266 122.815 120.500 0.082 0.000 2.397 102 R HA 0.163 4.503 4.340 0.000 0.000 0.241 102 R C 0.827 177.177 176.300 0.083 0.000 0.914 102 R CA 0.094 56.240 56.100 0.076 0.000 1.071 102 R CB 0.685 31.019 30.300 0.057 0.000 1.116 102 R HN 0.281 nan 8.270 nan 0.000 0.524 103 V N 1.874 121.842 119.914 0.090 0.000 2.575 103 V HA 0.040 4.160 4.120 0.000 0.000 0.242 103 V C 1.439 177.618 176.094 0.143 0.000 1.045 103 V CA 0.533 62.894 62.300 0.103 0.000 1.065 103 V CB -0.105 31.758 31.823 0.067 0.000 0.717 103 V HN 0.204 nan 8.190 nan 0.000 0.467 104 I N -1.131 119.523 120.570 0.141 0.000 3.004 104 I HA 0.499 4.669 4.170 0.000 0.000 0.287 104 I C 0.136 176.344 176.117 0.151 0.000 1.144 104 I CA 0.490 61.890 61.300 0.166 0.000 1.353 104 I CB 0.807 38.901 38.000 0.157 0.000 1.417 104 I HN 0.102 nan 8.210 nan 0.000 0.602 105 S N 2.409 118.190 115.700 0.136 0.000 2.570 105 S HA 0.556 5.026 4.470 0.000 0.000 0.270 105 S C -0.236 174.385 174.600 0.035 0.000 1.149 105 S CA -0.861 57.396 58.200 0.094 0.000 0.837 105 S CB 1.562 64.822 63.200 0.099 0.000 1.124 105 S HN 0.692 nan 8.310 nan 0.000 0.465 106 L N 2.632 123.867 121.223 0.019 0.000 2.818 106 L HA 0.398 4.738 4.340 0.000 0.000 0.243 106 L C 0.097 176.957 176.870 -0.017 0.000 1.185 106 L CA -0.122 54.700 54.840 -0.030 0.000 0.988 106 L CB 0.173 42.224 42.059 -0.013 0.000 1.292 106 L HN 0.663 nan 8.230 nan 0.000 0.519 107 S N -1.533 114.170 115.700 0.005 0.000 2.543 107 S HA 0.800 5.270 4.470 0.000 0.000 0.274 107 S C -0.223 174.384 174.600 0.012 0.000 1.149 107 S CA -0.101 58.101 58.200 0.004 0.000 0.866 107 S CB 2.250 65.455 63.200 0.007 0.000 1.111 107 S HN 0.384 nan 8.310 nan 0.000 0.457 108 G N 2.548 111.353 108.800 0.007 0.000 2.545 108 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 108 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 108 G C 0.109 175.024 174.900 0.025 0.000 1.314 108 G CA 0.525 45.625 45.100 -0.000 0.000 0.906 108 G HN 1.004 nan 8.290 nan 0.000 0.563 109 E N -0.166 120.030 120.200 -0.007 0.000 2.153 109 E HA 0.020 4.370 4.350 0.000 0.000 0.194 109 E C 1.614 178.404 176.600 0.316 0.000 0.988 109 E CA 1.889 58.332 56.400 0.073 0.000 0.811 109 E CB -0.160 29.515 29.700 -0.042 0.000 0.746 109 E HN 0.740 nan 8.360 nan 0.000 0.466 110 H N -0.498 118.659 119.070 0.146 0.000 2.469 110 H HA 0.313 4.869 4.556 0.000 0.000 0.286 110 H C -0.131 175.333 175.328 0.226 0.000 1.106 110 H CA -0.577 55.636 56.048 0.275 0.000 1.055 110 H CB 0.627 30.489 29.762 0.168 0.000 1.618 110 H HN -0.055 nan 8.280 nan 0.000 0.559 111 S N 1.694 117.508 115.700 0.190 0.000 2.549 111 S HA 0.047 4.517 4.470 0.000 0.000 0.283 111 S C 1.343 175.861 174.600 -0.136 0.000 1.320 111 S CA -0.642 57.573 58.200 0.025 0.000 1.058 111 S CB 0.257 63.450 63.200 -0.012 0.000 0.882 111 S HN 0.580 nan 8.310 nan 0.000 0.498 112 I N 3.013 123.465 120.570 -0.197 0.000 3.956 112 I HA 0.385 4.555 4.170 0.000 0.000 0.333 112 I C -0.251 175.658 176.117 -0.347 0.000 1.302 112 I CA -0.573 60.516 61.300 -0.352 0.000 1.122 112 I CB 0.018 37.845 38.000 -0.288 0.000 1.013 112 I HN 0.377 nan 8.210 nan 0.000 0.405 113 I N 3.811 124.218 120.570 -0.271 0.000 2.668 113 I HA 0.104 4.274 4.170 0.000 0.000 0.285 113 I C 1.550 177.557 176.117 -0.184 0.000 1.168 113 I CA 1.298 62.463 61.300 -0.225 0.000 1.424 113 I CB -0.404 37.504 38.000 -0.154 0.000 1.377 113 I HN 0.622 nan 8.210 nan 0.000 0.560 114 G N 6.165 114.869 108.800 -0.159 0.000 2.176 114 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 114 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 114 G C 0.582 175.414 174.900 -0.114 0.000 0.979 114 G CA -0.063 44.972 45.100 -0.110 0.000 0.641 114 G HN 0.593 nan 8.290 nan 0.000 0.530 115 R N -0.665 119.728 120.500 -0.179 0.000 2.867 115 R HA 0.745 5.085 4.340 0.000 0.000 0.227 115 R C -0.551 175.677 176.300 -0.120 0.000 1.372 115 R CA -0.330 55.666 56.100 -0.173 0.000 1.083 115 R CB 0.609 30.703 30.300 -0.342 0.000 1.596 115 R HN 0.110 nan 8.270 nan 0.000 0.522 116 T N 1.476 115.986 114.554 -0.073 0.000 2.807 116 T HA 0.334 4.684 4.350 0.000 0.000 0.279 116 T C -0.391 174.299 174.700 -0.017 0.000 0.993 116 T CA -0.680 61.402 62.100 -0.031 0.000 0.970 116 T CB 1.156 70.023 68.868 -0.002 0.000 0.950 116 T HN 0.123 nan 8.240 nan 0.000 0.441 117 M N 3.664 123.249 119.600 -0.025 0.000 2.185 117 M HA 0.444 4.924 4.480 0.000 0.000 0.357 117 M C -0.243 176.011 176.300 -0.076 0.000 1.260 117 M CA -0.728 54.536 55.300 -0.060 0.000 1.124 117 M CB 0.792 33.389 32.600 -0.005 0.000 1.600 117 M HN 0.515 nan 8.290 nan 0.000 0.467 118 V N 5.630 125.483 119.914 -0.101 0.000 2.760 118 V HA 0.686 4.806 4.120 0.000 0.000 0.309 118 V C -1.695 174.344 176.094 -0.092 0.000 1.077 118 V CA -0.766 61.441 62.300 -0.155 0.000 0.910 118 V CB 2.360 33.958 31.823 -0.376 0.000 1.008 118 V HN 0.611 nan 8.190 nan 0.000 0.424 119 V N 6.988 126.873 119.914 -0.048 0.000 2.427 119 V HA 0.643 4.763 4.120 0.000 0.000 0.286 119 V C -0.285 175.750 176.094 -0.097 0.000 1.034 119 V CA -0.190 62.157 62.300 0.078 0.000 0.893 119 V CB 1.299 33.184 31.823 0.104 0.000 0.982 119 V HN 1.045 nan 8.190 nan 0.000 0.452 120 H N 3.594 122.749 119.070 0.142 0.000 2.595 120 H HA 0.304 4.860 4.556 0.000 0.000 0.346 120 H C 0.692 176.162 175.328 0.236 0.000 1.181 120 H CA -0.069 56.082 56.048 0.170 0.000 1.242 120 H CB 1.958 31.847 29.762 0.210 0.000 1.652 120 H HN 0.834 nan 8.280 nan 0.000 0.548 121 E N 1.052 121.449 120.200 0.328 0.000 2.048 121 E HA -0.225 4.125 4.350 0.000 0.000 0.202 121 E C -0.328 176.450 176.600 0.296 0.000 1.021 121 E CA 1.783 58.348 56.400 0.276 0.000 0.825 121 E CB 0.312 30.123 29.700 0.186 0.000 0.756 121 E HN 0.498 nan 8.360 nan 0.000 0.454 122 K N -0.815 119.696 120.400 0.185 0.000 2.126 122 K HA 0.274 4.594 4.320 0.000 0.000 0.245 122 K C -0.781 175.828 176.600 0.015 0.000 1.068 122 K CA -0.802 55.492 56.287 0.012 0.000 0.877 122 K CB 0.142 32.648 32.500 0.010 0.000 1.406 122 K HN -0.116 nan 8.250 nan 0.000 0.490 123 Q N 1.092 120.872 119.800 -0.034 0.000 2.311 123 Q HA 0.003 4.343 4.340 0.000 0.000 0.272 123 Q C -0.835 175.202 176.000 0.063 0.000 1.012 123 Q CA -0.021 55.782 55.803 0.001 0.000 0.891 123 Q CB 0.611 29.339 28.738 -0.017 0.000 1.201 123 Q HN 0.537 nan 8.270 nan 0.000 0.391 124 D N 2.869 123.340 120.400 0.117 0.000 2.343 124 D HA -0.031 4.609 4.640 0.000 0.000 0.255 124 D C -0.085 176.304 176.300 0.149 0.000 1.187 124 D CA -0.367 53.744 54.000 0.186 0.000 0.875 124 D CB 0.940 41.952 40.800 0.352 0.000 1.136 124 D HN 0.616 nan 8.370 nan 0.000 0.469 125 D N 3.776 124.246 120.400 0.115 0.000 2.319 125 D HA -0.034 4.606 4.640 0.000 0.000 0.230 125 D C 1.086 177.456 176.300 0.117 0.000 1.094 125 D CA -0.183 53.869 54.000 0.087 0.000 0.856 125 D CB -0.648 40.179 40.800 0.045 0.000 0.915 125 D HN 0.573 nan 8.370 nan 0.000 0.517 126 L N -1.315 120.032 121.223 0.206 0.000 4.001 126 L HA -0.236 4.104 4.340 0.000 0.000 0.413 126 L C 1.306 178.252 176.870 0.126 0.000 1.185 126 L CA 0.239 55.168 54.840 0.149 0.000 0.963 126 L CB -2.239 39.855 42.059 0.058 0.000 1.976 126 L HN 0.430 nan 8.230 nan 0.000 0.939 127 G N -0.308 108.654 108.800 0.270 0.000 2.143 127 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 127 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 127 G C 0.470 175.401 174.900 0.052 0.000 0.991 127 G CA 0.643 45.837 45.100 0.157 0.000 0.689 127 G HN 0.549 nan 8.290 nan 0.000 0.522 128 K N -0.108 120.320 120.400 0.046 0.000 2.726 128 K HA 0.411 4.731 4.320 0.000 0.000 0.209 128 K C 1.668 178.278 176.600 0.016 0.000 1.082 128 K CA 0.223 56.522 56.287 0.021 0.000 1.081 128 K CB 0.964 33.474 32.500 0.017 0.000 0.830 128 K HN 0.251 nan 8.250 nan 0.000 0.470 129 G N 0.317 109.125 108.800 0.014 0.000 3.126 129 G HA2 0.167 4.127 3.960 0.000 0.000 0.224 129 G HA3 0.167 4.127 3.960 0.000 0.000 0.224 129 G C 0.832 175.732 174.900 0.000 0.000 1.142 129 G CA 0.115 45.219 45.100 0.006 0.000 0.759 129 G HN 0.363 nan 8.290 nan 0.000 0.550 130 G N 0.563 109.362 108.800 -0.001 0.000 2.272 130 G HA2 -0.160 3.800 3.960 0.000 0.000 0.280 130 G HA3 -0.160 3.800 3.960 0.000 0.000 0.280 130 G C -0.046 174.851 174.900 -0.006 0.000 1.067 130 G CA 0.462 45.560 45.100 -0.003 0.000 0.902 130 G HN 1.241 nan 8.290 nan 0.000 0.500 131 N N -2.234 116.460 118.700 -0.010 0.000 3.020 131 N HA 0.333 5.073 4.740 0.000 0.000 0.248 131 N C 0.458 175.957 175.510 -0.018 0.000 1.480 131 N CA -0.313 52.730 53.050 -0.013 0.000 0.874 131 N CB 0.361 38.841 38.487 -0.012 0.000 1.433 131 N HN 0.056 nan 8.380 nan 0.000 0.530 132 E N -0.668 119.521 120.200 -0.020 0.000 2.106 132 E HA -0.160 4.190 4.350 0.000 0.000 0.192 132 E C 0.592 177.168 176.600 -0.040 0.000 0.984 132 E CA 0.995 57.380 56.400 -0.025 0.000 0.806 132 E CB 0.113 29.800 29.700 -0.020 0.000 0.750 132 E HN 0.511 nan 8.360 nan 0.000 0.458 133 E N 0.255 120.429 120.200 -0.044 0.000 2.153 133 E HA -0.158 4.192 4.350 0.000 0.000 0.194 133 E C 2.003 178.542 176.600 -0.101 0.000 0.988 133 E CA 0.895 57.254 56.400 -0.068 0.000 0.811 133 E CB -0.279 29.390 29.700 -0.052 0.000 0.746 133 E HN 0.151 nan 8.360 nan 0.000 0.466 134 S N 0.083 115.740 115.700 -0.072 0.000 2.383 134 S HA -0.120 4.350 4.470 0.000 0.000 0.227 134 S C 2.007 176.562 174.600 -0.074 0.000 1.026 134 S CA 1.954 60.109 58.200 -0.075 0.000 0.981 134 S CB -0.282 62.904 63.200 -0.023 0.000 0.818 134 S HN 0.418 nan 8.310 nan 0.000 0.472 135 T N -2.088 112.441 114.554 -0.042 0.000 3.160 135 T HA 0.269 4.619 4.350 0.000 0.000 0.257 135 T C 1.337 176.041 174.700 0.006 0.000 1.147 135 T CA 0.484 62.580 62.100 -0.006 0.000 1.064 135 T CB -0.022 68.840 68.868 -0.009 0.000 0.949 135 T HN 0.392 nan 8.240 nan 0.000 0.526 136 K N 0.440 120.792 120.400 -0.080 0.000 2.353 136 K HA 0.154 4.474 4.320 0.000 0.000 0.206 136 K C 2.115 178.490 176.600 -0.375 0.000 1.191 136 K CA 0.911 57.136 56.287 -0.103 0.000 0.897 136 K CB 0.685 33.104 32.500 -0.136 0.000 1.283 136 K HN 0.380 nan 8.250 nan 0.000 0.477 137 T N -3.450 110.811 114.554 -0.489 0.000 3.004 137 T HA 0.220 4.570 4.350 0.000 0.000 0.266 137 T C 1.175 175.484 174.700 -0.651 0.000 0.986 137 T CA 0.430 62.176 62.100 -0.590 0.000 0.902 137 T CB 1.068 69.745 68.868 -0.318 0.000 1.118 137 T HN 0.282 nan 8.240 nan 0.000 0.522 138 G N 2.741 111.099 108.800 -0.737 0.000 2.179 138 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 138 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 138 G C 0.403 175.216 174.900 -0.144 0.000 1.010 138 G CA 0.163 45.007 45.100 -0.425 0.000 0.736 138 G HN 0.660 nan 8.290 nan 0.000 0.513 139 N N -2.281 116.336 118.700 -0.138 0.000 2.725 139 N HA -0.285 4.455 4.740 0.000 0.000 0.249 139 N C 1.475 176.976 175.510 -0.015 0.000 1.103 139 N CA 1.461 54.477 53.050 -0.055 0.000 0.707 139 N CB -1.293 37.178 38.487 -0.027 0.000 1.043 139 N HN 1.521 nan 8.380 nan 0.000 0.553 140 A N -0.127 122.676 122.820 -0.028 0.000 2.206 140 A HA 0.396 4.716 4.320 0.000 0.000 0.211 140 A C 1.594 179.242 177.584 0.107 0.000 1.158 140 A CA 1.808 53.868 52.037 0.038 0.000 0.761 140 A CB -0.190 18.817 19.000 0.012 0.000 0.801 140 A HN 1.164 nan 8.150 nan 0.000 0.473 141 G N -0.512 108.339 108.800 0.086 0.000 2.553 141 G HA2 -0.097 3.863 3.960 0.000 0.000 0.242 141 G HA3 -0.097 3.863 3.960 0.000 0.000 0.242 141 G C 0.420 175.472 174.900 0.253 0.000 1.277 141 G CA 0.434 45.618 45.100 0.140 0.000 0.910 141 G HN 1.782 nan 8.290 nan 0.000 0.576 142 S N 0.022 115.847 115.700 0.209 0.000 2.584 142 S HA 0.507 4.977 4.470 0.000 0.000 0.270 142 S C 0.564 175.282 174.600 0.197 0.000 1.346 142 S CA 0.566 58.877 58.200 0.185 0.000 1.018 142 S CB 0.685 63.948 63.200 0.105 0.000 0.899 142 S HN 0.820 nan 8.310 nan 0.000 0.542 143 R N 2.219 122.758 120.500 0.065 0.000 2.205 143 R HA 0.328 4.668 4.340 0.000 0.000 0.342 143 R C 0.559 176.803 176.300 -0.094 0.000 1.058 143 R CA -0.314 55.706 56.100 -0.133 0.000 0.904 143 R CB 0.298 30.495 30.300 -0.173 0.000 1.089 143 R HN 0.654 nan 8.270 nan 0.000 0.471 144 L N 1.423 122.585 121.223 -0.101 0.000 2.162 144 L HA 0.166 4.506 4.340 0.000 0.000 0.205 144 L C 0.839 177.667 176.870 -0.071 0.000 1.086 144 L CA 0.672 55.477 54.840 -0.058 0.000 0.778 144 L CB 0.034 42.063 42.059 -0.050 0.000 0.928 144 L HN 0.654 nan 8.230 nan 0.000 0.446 145 A N -1.127 121.636 122.820 -0.095 0.000 2.605 145 A HA 0.597 4.917 4.320 0.000 0.000 0.294 145 A C -1.222 176.309 177.584 -0.088 0.000 1.062 145 A CA -0.551 51.442 52.037 -0.073 0.000 0.682 145 A CB 1.164 20.133 19.000 -0.052 0.000 1.278 145 A HN 0.238 nan 8.150 nan 0.000 0.410 146 C N -0.759 118.500 119.300 -0.068 0.000 3.321 146 C HA 1.053 5.513 4.460 0.000 0.000 0.329 146 C C 0.073 175.041 174.990 -0.037 0.000 1.394 146 C CA -0.000 58.976 59.018 -0.069 0.000 1.291 146 C CB 1.221 28.894 27.740 -0.113 0.000 1.606 146 C HN 2.501 nan 8.230 nan 0.000 0.463 147 G N -0.074 108.711 108.800 -0.025 0.000 2.677 147 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 147 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 147 G C -1.655 173.236 174.900 -0.014 0.000 1.435 147 G CA -0.513 44.579 45.100 -0.012 0.000 0.826 147 G HN 1.317 nan 8.290 nan 0.000 0.491 148 V N 1.188 121.092 119.914 -0.018 0.000 2.546 148 V HA 0.312 4.432 4.120 0.000 0.000 0.284 148 V C 0.512 176.579 176.094 -0.045 0.000 1.050 148 V CA -0.399 61.881 62.300 -0.034 0.000 0.981 148 V CB 1.288 33.093 31.823 -0.030 0.000 0.990 148 V HN 0.540 nan 8.190 nan 0.000 0.474 149 I N 4.475 124.987 120.570 -0.097 0.000 2.379 149 I HA 0.423 4.593 4.170 0.000 0.000 0.290 149 I C 0.971 176.997 176.117 -0.152 0.000 1.063 149 I CA 0.569 61.770 61.300 -0.165 0.000 1.351 149 I CB 0.526 38.299 38.000 -0.378 0.000 1.410 149 I HN 0.752 nan 8.210 nan 0.000 0.505 150 G N 6.502 115.244 108.800 -0.096 0.000 2.511 150 G HA2 0.662 4.622 3.960 0.000 0.000 0.318 150 G HA3 0.662 4.622 3.960 0.000 0.000 0.318 150 G C -0.451 174.414 174.900 -0.059 0.000 1.210 150 G CA -0.849 44.209 45.100 -0.069 0.000 0.969 150 G HN 0.469 nan 8.290 nan 0.000 0.484 151 I N 1.289 121.831 120.570 -0.045 0.000 2.598 151 I HA 0.317 4.487 4.170 0.000 0.000 0.284 151 I C 0.901 177.015 176.117 -0.005 0.000 1.140 151 I CA 0.213 61.498 61.300 -0.026 0.000 1.420 151 I CB 0.885 38.872 38.000 -0.022 0.000 1.387 151 I HN 0.501 nan 8.210 nan 0.000 0.553 152 A N 6.589 129.416 122.820 0.011 0.000 2.346 152 A HA 0.680 5.000 4.320 0.000 0.000 0.313 152 A C -0.499 177.104 177.584 0.031 0.000 1.140 152 A CA -0.677 51.374 52.037 0.023 0.000 0.826 152 A CB 1.414 20.433 19.000 0.032 0.000 1.332 152 A HN 0.739 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.821 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481