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 2agi_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFCGGS LINSQWVVSA AHCYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.095 176.117 -0.036 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.233 124.140 119.914 -0.012 0.000 2.427 17 V HA 0.691 4.811 4.120 0.000 0.000 0.286 17 V C 1.147 177.235 176.094 -0.009 0.000 1.034 17 V CA 0.593 62.884 62.300 -0.015 0.000 0.893 17 V CB 1.260 33.081 31.823 -0.003 0.000 0.982 17 V HN 1.149 nan 8.190 nan 0.000 0.452 18 G N 3.554 112.343 108.800 -0.018 0.000 2.143 18 G HA2 -0.156 3.804 3.960 0.000 0.000 0.248 18 G HA3 -0.156 3.804 3.960 0.000 0.000 0.248 18 G C 0.494 175.395 174.900 0.001 0.000 0.991 18 G CA 0.221 45.309 45.100 -0.020 0.000 0.689 18 G HN 1.280 nan 8.290 nan 0.000 0.522 19 G N -0.669 108.131 108.800 0.001 0.000 2.641 19 G HA2 0.843 4.803 3.960 0.000 0.000 0.239 19 G HA3 0.843 4.803 3.960 0.000 0.000 0.239 19 G C -0.314 174.633 174.900 0.077 0.000 1.402 19 G CA -0.382 44.727 45.100 0.015 0.000 1.046 19 G HN 1.362 nan 8.290 nan 0.000 0.565 20 Y N -3.360 116.914 120.300 -0.044 0.000 2.588 20 Y HA 0.653 5.203 4.550 0.000 0.000 0.343 20 Y C -0.163 175.704 175.900 -0.054 0.000 1.065 20 Y CA -1.335 56.740 58.100 -0.043 0.000 1.038 20 Y CB 0.664 39.102 38.460 -0.036 0.000 1.297 20 Y HN 0.415 nan 8.280 nan 0.000 0.467 21 T N 1.919 116.501 114.554 0.045 0.000 2.817 21 T HA 0.035 4.385 4.350 0.000 0.000 0.295 21 T C 0.863 175.564 174.700 0.001 0.000 0.958 21 T CA -0.091 61.993 62.100 -0.027 0.000 1.157 21 T CB 0.133 69.018 68.868 0.028 0.000 0.898 21 T HN 0.922 nan 8.240 nan 0.000 0.536 22 c N 2.836 121.343 118.600 -0.156 0.000 2.432 22 c HA 0.317 4.887 4.570 0.000 0.000 0.277 22 c C 1.708 175.810 174.090 0.020 0.000 1.249 22 c CA 0.481 56.748 56.329 -0.104 0.000 1.725 22 c CB -1.657 40.724 42.510 -0.214 0.000 2.028 22 c HN 1.253 nan 8.230 nan 0.000 0.477 23 G N -0.728 108.068 108.800 -0.007 0.000 2.770 23 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 23 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 23 G C -0.508 174.388 174.900 -0.006 0.000 1.180 23 G CA -0.485 44.622 45.100 0.011 0.000 0.767 23 G HN 1.045 nan 8.290 nan 0.000 0.646 24 A N 2.128 124.954 122.820 0.010 0.000 2.548 24 A HA 0.522 4.842 4.320 0.000 0.000 0.247 24 A C 1.496 179.084 177.584 0.007 0.000 1.067 24 A CA 1.056 53.104 52.037 0.018 0.000 0.757 24 A CB -0.181 18.837 19.000 0.030 0.000 0.996 24 A HN 2.010 nan 8.150 nan 0.000 0.504 25 N N 0.873 119.574 118.700 0.001 0.000 2.800 25 N HA -0.205 4.535 4.740 0.000 0.000 0.250 25 N C 0.909 176.398 175.510 -0.034 0.000 1.078 25 N CA 1.694 54.738 53.050 -0.010 0.000 0.804 25 N CB -1.876 36.617 38.487 0.010 0.000 1.135 25 N HN 1.064 nan 8.380 nan 0.000 0.565 26 T N -3.500 111.024 114.554 -0.049 0.000 3.113 26 T HA 0.203 4.553 4.350 0.000 0.000 0.256 26 T C 0.844 175.486 174.700 -0.096 0.000 1.131 26 T CA 0.535 62.609 62.100 -0.043 0.000 1.074 26 T CB 0.317 69.175 68.868 -0.017 0.000 0.944 26 T HN 0.053 nan 8.240 nan 0.000 0.516 27 V N 3.527 123.318 119.914 -0.204 0.000 2.271 27 V HA 0.302 4.423 4.120 0.000 0.000 0.259 27 V C -1.721 174.054 176.094 -0.532 0.000 1.030 27 V CA -1.581 60.444 62.300 -0.458 0.000 0.957 27 V CB 1.163 32.686 31.823 -0.501 0.000 1.186 27 V HN 0.194 nan 8.190 nan 0.000 0.471 28 P HA -0.093 nan 4.420 nan 0.000 0.233 28 P C 1.018 178.282 177.300 -0.060 0.000 1.167 28 P CA 0.868 63.900 63.100 -0.113 0.000 0.770 28 P CB 0.083 31.786 31.700 0.006 0.000 0.837 29 Y N -1.063 119.263 120.300 0.044 0.000 2.511 29 Y HA 0.334 4.884 4.550 0.000 0.000 0.279 29 Y C 1.146 177.084 175.900 0.064 0.000 1.157 29 Y CA -1.005 57.127 58.100 0.053 0.000 1.300 29 Y CB -1.325 37.163 38.460 0.045 0.000 1.052 29 Y HN -0.149 nan 8.280 nan 0.000 0.529 30 Q N 2.764 122.429 119.800 -0.226 0.000 2.296 30 Q HA 0.411 4.751 4.340 0.000 0.000 0.262 30 Q C -0.458 175.621 176.000 0.132 0.000 0.981 30 Q CA -0.462 55.313 55.803 -0.047 0.000 0.905 30 Q CB 1.194 29.793 28.738 -0.231 0.000 1.186 30 Q HN 0.352 nan 8.270 nan 0.000 0.399 31 V N 1.092 121.123 119.914 0.196 0.000 2.919 31 V HA 0.809 4.929 4.120 0.000 0.000 0.316 31 V C -0.561 175.696 176.094 0.271 0.000 1.077 31 V CA -0.770 61.648 62.300 0.197 0.000 0.977 31 V CB 1.983 33.868 31.823 0.103 0.000 1.039 31 V HN 0.735 nan 8.190 nan 0.000 0.441 32 S N 3.130 118.891 115.700 0.101 0.000 2.437 32 S HA 0.685 5.155 4.470 0.000 0.000 0.305 32 S C -0.616 173.855 174.600 -0.214 0.000 1.109 32 S CA -0.740 57.435 58.200 -0.041 0.000 1.099 32 S CB 0.450 63.422 63.200 -0.379 0.000 1.004 32 S HN 0.763 nan 8.310 nan 0.000 0.475 33 L N 5.436 126.406 121.223 -0.422 0.000 2.276 33 L HA 0.515 4.855 4.340 0.000 0.000 0.286 33 L C 0.686 177.077 176.870 -0.798 0.000 1.061 33 L CA -0.612 53.838 54.840 -0.650 0.000 0.807 33 L CB 0.838 42.320 42.059 -0.962 0.000 1.177 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 0.656 109.365 108.800 -0.151 0.000 2.176 38 G HA2 -0.144 3.816 3.960 0.000 0.000 0.253 38 G HA3 -0.144 3.816 3.960 0.000 0.000 0.253 38 G C -0.155 174.835 174.900 0.150 0.000 0.979 38 G CA 0.959 46.064 45.100 0.008 0.000 0.641 38 G HN 2.131 nan 8.290 nan 0.000 0.530 39 Y N -3.313 116.962 120.300 -0.042 0.000 2.687 39 Y HA 0.642 5.192 4.550 0.000 0.000 0.338 39 Y C -0.537 175.361 175.900 -0.003 0.000 1.189 39 Y CA -1.513 56.567 58.100 -0.033 0.000 1.097 39 Y CB 0.076 38.516 38.460 -0.033 0.000 1.342 39 Y HN 0.489 nan 8.280 nan 0.000 0.461 40 H N 2.730 121.776 119.070 -0.040 0.000 2.848 40 H HA 0.356 4.912 4.556 0.000 0.000 0.317 40 H C -0.035 175.310 175.328 0.029 0.000 1.046 40 H CA 0.303 56.259 56.048 -0.154 0.000 1.470 40 H CB 0.558 30.202 29.762 -0.197 0.000 1.483 40 H HN 0.663 nan 8.280 nan 0.000 0.548 41 F N 2.561 122.046 119.950 -0.775 0.000 2.789 41 F HA 0.280 4.807 4.527 0.000 0.000 0.320 41 F C -0.350 175.187 175.800 -0.439 0.000 1.079 41 F CA -0.201 57.530 58.000 -0.448 0.000 1.205 41 F CB -0.180 38.634 39.000 -0.310 0.000 1.046 41 F HN 0.635 nan 8.300 nan 0.000 0.586 42 C N 0.046 118.671 119.300 -1.124 0.000 3.312 42 C HA 0.880 5.340 4.460 0.000 0.000 0.332 42 C C 0.286 175.068 174.990 -0.346 0.000 1.340 42 C CA -0.434 58.263 59.018 -0.536 0.000 1.265 42 C CB 1.191 28.734 27.740 -0.329 0.000 1.563 42 C HN 0.709 nan 8.230 nan 0.000 0.471 43 G N -0.334 108.462 108.800 -0.007 0.000 2.531 43 G HA2 0.880 4.840 3.960 0.000 0.000 0.313 43 G HA3 0.880 4.840 3.960 0.000 0.000 0.313 43 G C -0.052 174.865 174.900 0.028 0.000 1.238 43 G CA -0.164 45.009 45.100 0.122 0.000 0.994 43 G HN 2.154 nan 8.290 nan 0.000 0.493 44 G N -1.862 106.993 108.800 0.091 0.000 2.559 44 G HA2 0.520 4.481 3.960 0.000 0.000 0.291 44 G HA3 0.520 4.481 3.960 0.000 0.000 0.291 44 G C -1.400 173.588 174.900 0.146 0.000 1.424 44 G CA -0.321 44.832 45.100 0.087 0.000 0.786 44 G HN 0.864 nan 8.290 nan 0.000 0.485 45 S N -0.480 115.315 115.700 0.157 0.000 2.561 45 S HA 0.486 4.956 4.470 0.000 0.000 0.303 45 S C -0.748 173.962 174.600 0.183 0.000 1.110 45 S CA -0.481 57.847 58.200 0.213 0.000 1.034 45 S CB 1.654 64.965 63.200 0.185 0.000 1.010 45 S HN 0.725 nan 8.310 nan 0.000 0.482 46 L N 5.036 126.383 121.223 0.206 0.000 2.361 46 L HA 0.407 4.747 4.340 0.000 0.000 0.278 46 L C 0.632 177.594 176.870 0.152 0.000 1.113 46 L CA 0.322 55.265 54.840 0.172 0.000 0.849 46 L CB 0.089 42.247 42.059 0.165 0.000 1.155 46 L HN 0.818 nan 8.230 nan 0.000 0.452 47 I N 1.010 121.667 120.570 0.144 0.000 4.035 47 I HA 0.429 4.599 4.170 0.000 0.000 0.321 47 I C -0.035 176.145 176.117 0.106 0.000 1.289 47 I CA -0.139 61.224 61.300 0.105 0.000 1.236 47 I CB 0.014 38.066 38.000 0.086 0.000 1.076 47 I HN 0.686 nan 8.210 nan 0.000 0.418 48 N N -0.203 118.585 118.700 0.148 0.000 3.308 48 N HA 0.119 4.859 4.740 0.000 0.000 0.276 48 N C 0.403 175.999 175.510 0.142 0.000 1.533 48 N CA -0.076 53.056 53.050 0.136 0.000 0.878 48 N CB 0.478 39.049 38.487 0.141 0.000 1.566 48 N HN -0.093 nan 8.380 nan 0.000 0.546 49 S N -1.578 114.191 115.700 0.115 0.000 2.474 49 S HA -0.113 4.357 4.470 0.000 0.000 0.235 49 S C 0.688 175.324 174.600 0.061 0.000 0.997 49 S CA 1.038 59.286 58.200 0.081 0.000 0.949 49 S CB -0.503 62.733 63.200 0.060 0.000 0.766 49 S HN 0.625 nan 8.310 nan 0.000 0.517 50 Q N -1.140 118.715 119.800 0.091 0.000 2.189 50 Q HA 0.308 4.648 4.340 0.000 0.000 0.223 50 Q C -1.236 174.622 176.000 -0.237 0.000 0.828 50 Q CA -0.237 55.522 55.803 -0.074 0.000 0.967 50 Q CB 0.643 29.318 28.738 -0.105 0.000 1.139 50 Q HN 0.618 nan 8.270 nan 0.000 0.497 51 W N 0.128 121.439 121.300 0.018 0.000 3.022 51 W HA 0.549 5.209 4.660 0.000 0.000 0.335 51 W C -0.980 175.558 176.519 0.032 0.000 1.133 51 W CA -0.653 56.703 57.345 0.017 0.000 1.219 51 W CB 1.466 30.928 29.460 0.003 0.000 1.409 51 W HN -0.361 nan 8.180 nan 0.000 0.507 52 V N 3.230 123.317 119.914 0.287 0.000 2.680 52 V HA 0.540 4.660 4.120 0.000 0.000 0.309 52 V C -0.579 175.642 176.094 0.212 0.000 1.052 52 V CA -1.124 61.294 62.300 0.197 0.000 0.908 52 V CB 1.854 33.746 31.823 0.115 0.000 1.001 52 V HN 0.285 nan 8.190 nan 0.000 0.431 53 V N 3.524 123.538 119.914 0.168 0.000 2.427 53 V HA 0.706 4.826 4.120 0.000 0.000 0.286 53 V C 0.232 176.392 176.094 0.110 0.000 1.034 53 V CA 0.259 62.649 62.300 0.149 0.000 0.893 53 V CB 1.535 33.439 31.823 0.135 0.000 0.982 53 V HN 0.978 nan 8.190 nan 0.000 0.452 54 S N 2.968 118.720 115.700 0.087 0.000 2.903 54 S HA 0.877 5.347 4.470 0.000 0.000 0.314 54 S C -0.600 173.994 174.600 -0.010 0.000 1.177 54 S CA 0.066 58.285 58.200 0.032 0.000 0.859 54 S CB 1.708 64.911 63.200 0.006 0.000 1.265 54 S HN 1.077 nan 8.310 nan 0.000 0.584 55 A N 0.641 123.409 122.820 -0.087 0.000 2.310 55 A HA 0.743 5.064 4.320 0.000 0.000 0.299 55 A C 1.220 178.675 177.584 -0.215 0.000 1.147 55 A CA 0.152 52.091 52.037 -0.164 0.000 0.818 55 A CB 0.396 19.225 19.000 -0.285 0.000 1.096 55 A HN 1.351 nan 8.150 nan 0.000 0.495 56 A N 1.219 123.863 122.820 -0.294 0.000 1.948 56 A HA -0.221 4.099 4.320 0.000 0.000 0.220 56 A C 1.798 179.132 177.584 -0.417 0.000 1.177 56 A CA 2.005 53.764 52.037 -0.464 0.000 0.636 56 A CB -1.108 17.288 19.000 -1.007 0.000 0.815 56 A HN 1.124 nan 8.150 nan 0.000 0.449 57 H N -2.087 116.749 119.070 -0.390 0.000 2.546 57 H HA -0.021 4.535 4.556 0.000 0.000 0.277 57 H C 1.465 176.815 175.328 0.038 0.000 1.004 57 H CA 1.213 57.194 56.048 -0.111 0.000 1.231 57 H CB -0.593 29.192 29.762 0.038 0.000 1.382 57 H HN 0.425 nan 8.280 nan 0.000 0.580 58 C N 0.864 120.033 119.300 -0.219 0.000 2.562 58 C HA 0.048 4.508 4.460 0.000 0.000 0.266 58 C C 1.035 176.095 174.990 0.116 0.000 1.382 58 C CA -0.568 58.445 59.018 -0.008 0.000 1.742 58 C CB -2.077 25.629 27.740 -0.056 0.000 1.812 58 C HN 0.578 nan 8.230 nan 0.000 0.559 59 Y N 3.980 124.273 120.300 -0.011 0.000 2.712 59 Y HA 0.296 4.846 4.550 0.000 0.000 0.333 59 Y C 0.526 176.406 175.900 -0.034 0.000 1.225 59 Y CA 0.713 58.814 58.100 0.001 0.000 1.499 59 Y CB 0.097 38.552 38.460 -0.008 0.000 1.288 59 Y HN 0.476 nan 8.280 nan 0.000 0.575 60 K N 2.194 121.990 120.400 -1.007 0.000 2.617 60 K HA 0.524 4.845 4.320 0.000 0.000 0.293 60 K C -1.169 174.918 176.600 -0.856 0.000 1.034 60 K CA -0.748 55.017 56.287 -0.870 0.000 0.884 60 K CB 0.559 32.722 32.500 -0.563 0.000 1.541 60 K HN 0.570 nan 8.250 nan 0.000 0.409 61 S N -0.664 114.742 115.700 -0.490 0.000 2.600 61 S HA 0.470 4.940 4.470 0.000 0.000 0.265 61 S C 0.996 175.450 174.600 -0.243 0.000 1.325 61 S CA 0.248 58.277 58.200 -0.284 0.000 1.002 61 S CB 0.436 63.550 63.200 -0.144 0.000 0.921 61 S HN 1.691 nan 8.310 nan 0.000 0.554 62 G N 0.571 109.275 108.800 -0.161 0.000 2.225 62 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 62 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 62 G C -0.143 174.682 174.900 -0.125 0.000 1.060 62 G CA 0.078 45.099 45.100 -0.132 0.000 0.833 62 G HN 0.810 nan 8.290 nan 0.000 0.498 63 I N 0.243 120.752 120.570 -0.102 0.000 2.371 63 I HA 0.280 4.450 4.170 0.000 0.000 0.290 63 I C 0.667 176.746 176.117 -0.063 0.000 1.028 63 I CA -0.141 61.137 61.300 -0.037 0.000 1.345 63 I CB 1.470 39.470 38.000 -0.001 0.000 1.407 63 I HN 0.274 nan 8.210 nan 0.000 0.501 64 Q N 5.865 125.613 119.800 -0.087 0.000 2.322 64 Q HA 0.445 4.785 4.340 0.000 0.000 0.265 64 Q C -1.415 174.493 176.000 -0.154 0.000 0.985 64 Q CA -0.714 55.017 55.803 -0.121 0.000 0.849 64 Q CB 2.043 30.677 28.738 -0.172 0.000 1.274 64 Q HN 0.491 nan 8.270 nan 0.000 0.449 65 V N 4.915 124.764 119.914 -0.107 0.000 2.461 65 V HA 0.391 4.511 4.120 0.000 0.000 0.275 65 V C -0.069 175.979 176.094 -0.075 0.000 1.047 65 V CA -0.292 61.951 62.300 -0.095 0.000 0.955 65 V CB 1.169 32.965 31.823 -0.045 0.000 0.988 65 V HN 0.727 nan 8.190 nan 0.000 0.471 66 R N 5.439 125.876 120.500 -0.105 0.000 2.337 66 R HA 0.641 4.981 4.340 0.000 0.000 0.319 66 R C -0.961 175.376 176.300 0.062 0.000 0.954 66 R CA -0.490 55.591 56.100 -0.031 0.000 0.840 66 R CB 1.341 31.475 30.300 -0.277 0.000 1.164 66 R HN 0.594 nan 8.270 nan 0.000 0.472 70 E N 0.532 120.835 120.200 0.171 0.000 2.343 70 E HA 0.375 4.725 4.350 0.000 0.000 0.269 70 E C 0.120 176.900 176.600 0.300 0.000 1.047 70 E CA -0.107 56.410 56.400 0.194 0.000 0.874 70 E CB 2.474 32.222 29.700 0.080 0.000 1.033 70 E HN 0.215 nan 8.360 nan 0.000 0.409 71 D N 0.792 121.337 120.400 0.241 0.000 3.137 71 D HA -0.065 4.575 4.640 0.000 0.000 0.236 71 D C -0.042 176.452 176.300 0.323 0.000 1.557 71 D CA -0.125 54.042 54.000 0.278 0.000 1.305 71 D CB 0.214 41.097 40.800 0.138 0.000 1.065 71 D HN 0.228 nan 8.370 nan 0.000 0.290 72 N N 1.199 120.000 118.700 0.169 0.000 2.405 72 N HA 0.049 4.789 4.740 0.000 0.000 0.260 72 N C 1.128 176.649 175.510 0.020 0.000 1.152 72 N CA 0.000 53.120 53.050 0.116 0.000 0.948 72 N CB 0.438 38.970 38.487 0.075 0.000 1.111 72 N HN 0.432 nan 8.380 nan 0.000 0.485 73 I N 0.321 120.823 120.570 -0.113 0.000 3.176 73 I HA 0.035 4.205 4.170 0.000 0.000 0.275 73 I C 0.533 176.569 176.117 -0.135 0.000 1.298 73 I CA 0.520 61.648 61.300 -0.288 0.000 1.445 73 I CB -0.089 37.498 38.000 -0.689 0.000 1.075 73 I HN 0.212 nan 8.210 nan 0.000 0.482 74 N N 0.850 119.520 118.700 -0.051 0.000 2.236 74 N HA 0.246 4.986 4.740 0.000 0.000 0.196 74 N C -0.208 175.310 175.510 0.015 0.000 1.114 74 N CA 0.300 53.343 53.050 -0.013 0.000 0.859 74 N CB 1.810 40.298 38.487 0.002 0.000 0.982 74 N HN 0.193 nan 8.380 nan 0.000 0.493 75 V N 1.188 121.116 119.914 0.024 0.000 2.760 75 V HA 0.290 4.410 4.120 0.000 0.000 0.309 75 V C -0.065 176.053 176.094 0.041 0.000 1.077 75 V CA -0.875 61.444 62.300 0.032 0.000 0.910 75 V CB 2.896 34.736 31.823 0.029 0.000 1.008 75 V HN -0.280 nan 8.190 nan 0.000 0.424 76 V N 4.190 124.124 119.914 0.034 0.000 2.387 76 V HA 0.198 4.318 4.120 0.000 0.000 0.260 76 V C 0.967 177.060 176.094 -0.002 0.000 1.054 76 V CA 0.297 62.603 62.300 0.011 0.000 0.967 76 V CB 0.433 32.245 31.823 -0.018 0.000 1.036 76 V HN 1.020 nan 8.190 nan 0.000 0.481 77 E N 3.407 123.609 120.200 0.002 0.000 2.460 77 E HA 0.398 4.748 4.350 0.000 0.000 0.200 77 E C 0.969 177.565 176.600 -0.007 0.000 1.011 77 E CA 0.446 56.849 56.400 0.005 0.000 0.912 77 E CB 0.890 30.604 29.700 0.023 0.000 0.953 77 E HN 0.939 nan 8.360 nan 0.000 0.494 78 G N 1.612 110.397 108.800 -0.025 0.000 2.650 78 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 78 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 78 G C -0.073 174.814 174.900 -0.023 0.000 1.205 78 G CA -0.430 44.651 45.100 -0.033 0.000 0.781 78 G HN 0.098 nan 8.290 nan 0.000 0.648 79 N N -1.652 117.029 118.700 -0.032 0.000 2.984 79 N HA -0.150 4.591 4.740 0.000 0.000 0.227 79 N C 0.393 175.893 175.510 -0.016 0.000 0.903 79 N CA 2.036 55.076 53.050 -0.016 0.000 0.995 79 N CB -0.903 37.587 38.487 0.006 0.000 1.065 79 N HN 0.933 nan 8.380 nan 0.000 0.585 80 E N 1.295 121.465 120.200 -0.051 0.000 2.383 80 E HA 0.329 4.679 4.350 0.000 0.000 0.264 80 E C 0.130 176.665 176.600 -0.108 0.000 1.050 80 E CA 0.361 56.731 56.400 -0.051 0.000 0.896 80 E CB 0.609 30.218 29.700 -0.151 0.000 0.982 80 E HN 0.148 nan 8.360 nan 0.000 0.424 81 Q N 1.911 121.714 119.800 0.006 0.000 2.310 81 Q HA 0.388 4.728 4.340 0.000 0.000 0.270 81 Q C -1.037 175.104 176.000 0.236 0.000 1.025 81 Q CA -0.268 55.545 55.803 0.017 0.000 0.772 81 Q CB 1.654 30.411 28.738 0.032 0.000 1.253 81 Q HN 0.489 nan 8.270 nan 0.000 0.450 82 F N 3.870 123.801 119.950 -0.031 0.000 2.411 82 F HA 0.572 5.099 4.527 0.000 0.000 0.352 82 F C 0.074 175.850 175.800 -0.039 0.000 1.123 82 F CA -0.984 56.992 58.000 -0.040 0.000 1.044 82 F CB 1.060 40.034 39.000 -0.043 0.000 1.135 82 F HN 0.282 nan 8.300 nan 0.000 0.461 83 I N 2.261 122.905 120.570 0.123 0.000 2.534 83 I HA 0.176 4.346 4.170 0.000 0.000 0.288 83 I C -0.349 175.766 176.117 -0.004 0.000 1.077 83 I CA -0.601 60.724 61.300 0.042 0.000 1.051 83 I CB 2.189 40.199 38.000 0.017 0.000 1.234 83 I HN 0.415 nan 8.210 nan 0.000 0.425 84 S N 3.728 119.418 115.700 -0.016 0.000 2.562 84 S HA 0.365 4.835 4.470 0.000 0.000 0.281 84 S C 0.428 174.992 174.600 -0.061 0.000 1.333 84 S CA -0.626 57.550 58.200 -0.041 0.000 1.052 84 S CB 1.042 64.220 63.200 -0.036 0.000 0.884 84 S HN 0.690 nan 8.310 nan 0.000 0.506 85 A N 2.259 125.039 122.820 -0.066 0.000 2.488 85 A HA 0.346 4.666 4.320 0.000 0.000 0.249 85 A C 1.259 178.796 177.584 -0.080 0.000 1.083 85 A CA -0.124 51.865 52.037 -0.080 0.000 0.768 85 A CB 0.032 18.998 19.000 -0.058 0.000 1.017 85 A HN 0.927 nan 8.150 nan 0.000 0.496 86 S N 1.812 117.445 115.700 -0.112 0.000 2.483 86 S HA 0.194 4.664 4.470 0.000 0.000 0.221 86 S C 0.515 175.068 174.600 -0.079 0.000 1.030 86 S CA 0.281 58.423 58.200 -0.096 0.000 0.925 86 S CB 0.029 63.158 63.200 -0.118 0.000 0.795 86 S HN 0.671 nan 8.310 nan 0.000 0.511 87 K N 0.877 121.214 120.400 -0.104 0.000 2.464 87 K HA 0.622 4.942 4.320 0.000 0.000 0.253 87 K C -1.575 175.041 176.600 0.025 0.000 0.933 87 K CA -0.431 55.839 56.287 -0.029 0.000 0.801 87 K CB 2.290 34.766 32.500 -0.041 0.000 1.271 87 K HN -0.005 nan 8.250 nan 0.000 0.430 88 S N 2.585 118.362 115.700 0.128 0.000 2.774 88 S HA 0.449 4.919 4.470 0.000 0.000 0.297 88 S C -0.507 174.239 174.600 0.243 0.000 1.143 88 S CA -0.661 57.668 58.200 0.214 0.000 1.090 88 S CB 0.312 63.681 63.200 0.281 0.000 1.019 88 S HN 0.424 nan 8.310 nan 0.000 0.482 89 I N 3.314 124.025 120.570 0.236 0.000 2.428 89 I HA 0.289 4.459 4.170 0.000 0.000 0.279 89 I C -0.276 175.992 176.117 0.250 0.000 1.040 89 I CA -0.742 60.688 61.300 0.217 0.000 1.171 89 I CB 1.165 39.306 38.000 0.235 0.000 1.312 89 I HN 0.251 nan 8.210 nan 0.000 0.470 90 V N 5.236 125.230 119.914 0.133 0.000 2.715 90 V HA 0.010 4.130 4.120 0.000 0.000 0.299 90 V C 0.833 177.021 176.094 0.157 0.000 1.054 90 V CA -0.311 62.045 62.300 0.093 0.000 1.077 90 V CB 0.723 32.511 31.823 -0.058 0.000 0.972 90 V HN 0.582 nan 8.190 nan 0.000 0.484 91 H N 6.854 125.915 119.070 -0.016 0.000 3.034 91 H HA 0.020 4.576 4.556 0.000 0.000 0.324 91 H C -1.711 173.600 175.328 -0.029 0.000 1.015 91 H CA -1.068 54.853 56.048 -0.210 0.000 1.429 91 H CB 1.479 30.924 29.762 -0.529 0.000 1.429 91 H HN 0.400 nan 8.280 nan 0.000 0.585 92 P HA -0.075 nan 4.420 nan 0.000 0.221 92 P C 0.649 178.033 177.300 0.140 0.000 1.145 92 P CA 1.159 64.280 63.100 0.034 0.000 0.795 92 P CB 0.435 32.131 31.700 -0.007 0.000 0.775 93 S N -2.695 113.214 115.700 0.347 0.000 2.568 93 S HA 0.100 4.570 4.470 0.000 0.000 0.232 93 S C 0.153 174.832 174.600 0.132 0.000 0.975 93 S CA -0.601 57.728 58.200 0.214 0.000 0.949 93 S CB -0.841 62.469 63.200 0.183 0.000 0.829 93 S HN 0.198 nan 8.310 nan 0.000 0.479 94 Y N 3.610 123.940 120.300 0.050 0.000 2.721 94 Y HA 0.073 4.623 4.550 0.000 0.000 0.329 94 Y C 0.291 176.177 175.900 -0.024 0.000 1.211 94 Y CA 0.159 58.245 58.100 -0.023 0.000 1.512 94 Y CB 0.272 38.729 38.460 -0.005 0.000 1.249 94 Y HN 0.079 nan 8.280 nan 0.000 0.549 95 N N 4.009 122.306 118.700 -0.672 0.000 2.476 95 N HA 0.039 4.779 4.740 0.000 0.000 0.257 95 N C 0.155 175.118 175.510 -0.913 0.000 0.970 95 N CA 0.164 52.843 53.050 -0.618 0.000 0.938 95 N CB 1.511 39.813 38.487 -0.308 0.000 1.144 95 N HN 0.813 nan 8.380 nan 0.000 0.500 96 S N 2.628 117.851 115.700 -0.795 0.000 2.561 96 S HA 0.010 4.480 4.470 0.000 0.000 0.225 96 S C 0.964 175.385 174.600 -0.298 0.000 0.977 96 S CA 0.513 58.395 58.200 -0.531 0.000 0.926 96 S CB -0.082 62.986 63.200 -0.220 0.000 0.769 96 S HN 0.619 nan 8.310 nan 0.000 0.533 97 N N 1.295 119.823 118.700 -0.288 0.000 2.428 97 N HA 0.011 4.751 4.740 0.000 0.000 0.181 97 N C 1.798 177.144 175.510 -0.273 0.000 1.028 97 N CA 1.274 54.185 53.050 -0.232 0.000 0.877 97 N CB -0.099 38.283 38.487 -0.175 0.000 1.064 97 N HN 0.623 nan 8.380 nan 0.000 0.434 98 T N -1.042 113.351 114.554 -0.268 0.000 3.067 98 T HA 0.185 4.535 4.350 0.000 0.000 0.257 98 T C 0.927 175.438 174.700 -0.314 0.000 1.105 98 T CA 0.146 62.085 62.100 -0.269 0.000 1.104 98 T CB -0.215 68.547 68.868 -0.177 0.000 0.925 98 T HN 0.207 nan 8.240 nan 0.000 0.498 99 L N -0.227 120.822 121.223 -0.290 0.000 4.759 99 L HA -0.190 4.150 4.340 0.000 0.000 0.419 99 L C 0.413 177.295 176.870 0.019 0.000 1.093 99 L CA 0.239 54.993 54.840 -0.143 0.000 1.037 99 L CB -2.852 39.016 42.059 -0.319 0.000 2.095 99 L HN 0.527 nan 8.230 nan 0.000 0.739 100 N N 1.499 120.172 118.700 -0.046 0.000 2.479 100 N HA 0.083 4.824 4.740 0.000 0.000 0.257 100 N C 0.526 176.069 175.510 0.056 0.000 1.232 100 N CA 0.696 53.758 53.050 0.019 0.000 0.920 100 N CB 0.222 38.693 38.487 -0.027 0.000 1.105 100 N HN 0.372 nan 8.380 nan 0.000 0.444 101 N N 0.824 119.545 118.700 0.034 0.000 2.756 101 N HA -0.199 4.541 4.740 0.000 0.000 0.248 101 N C -1.544 173.921 175.510 -0.075 0.000 1.062 101 N CA 0.261 53.221 53.050 -0.150 0.000 0.696 101 N CB -0.793 37.461 38.487 -0.388 0.000 0.946 101 N HN 0.564 nan 8.380 nan 0.000 0.548 102 D N 1.239 121.646 120.400 0.011 0.000 2.551 102 D HA 0.390 5.030 4.640 0.000 0.000 0.223 102 D C -0.459 175.739 176.300 -0.169 0.000 1.144 102 D CA 0.132 54.124 54.000 -0.012 0.000 1.025 102 D CB 0.032 40.936 40.800 0.173 0.000 1.085 102 D HN 0.474 nan 8.370 nan 0.000 0.506 103 I N 1.887 122.296 120.570 -0.269 0.000 2.752 103 I HA 0.432 4.602 4.170 0.000 0.000 0.295 103 I C -1.788 174.285 176.117 -0.073 0.000 1.219 103 I CA -0.894 60.279 61.300 -0.213 0.000 1.030 103 I CB 1.854 39.599 38.000 -0.424 0.000 1.259 103 I HN 0.125 nan 8.210 nan 0.000 0.423 104 M N 7.509 127.143 119.600 0.057 0.000 2.433 104 M HA 0.551 5.032 4.480 0.000 0.000 0.290 104 M C -2.220 174.226 176.300 0.244 0.000 1.173 104 M CA -0.620 54.785 55.300 0.174 0.000 0.905 104 M CB 2.253 34.914 32.600 0.101 0.000 1.692 104 M HN 0.511 nan 8.290 nan 0.000 0.462 105 L N 4.974 126.387 121.223 0.316 0.000 2.317 105 L HA 0.610 4.950 4.340 0.000 0.000 0.281 105 L C -1.029 176.050 176.870 0.348 0.000 1.024 105 L CA -0.593 54.449 54.840 0.337 0.000 0.810 105 L CB 1.894 44.125 42.059 0.286 0.000 1.240 105 L HN 0.664 nan 8.230 nan 0.000 0.427 106 I N 3.336 124.087 120.570 0.301 0.000 2.406 106 I HA 0.320 4.490 4.170 0.000 0.000 0.290 106 I C -0.181 175.879 176.117 -0.094 0.000 0.999 106 I CA -0.583 60.783 61.300 0.110 0.000 1.124 106 I CB 1.889 39.923 38.000 0.057 0.000 1.289 106 I HN 0.513 nan 8.210 nan 0.000 0.441 107 K N 6.978 127.085 120.400 -0.488 0.000 2.183 107 K HA 0.539 4.859 4.320 0.000 0.000 0.274 107 K C -0.856 175.443 176.600 -0.502 0.000 1.009 107 K CA -0.584 55.077 56.287 -1.043 0.000 0.888 107 K CB 0.998 32.667 32.500 -1.385 0.000 1.078 107 K HN 0.542 nan 8.250 nan 0.000 0.459 108 L N 4.537 125.502 121.223 -0.431 0.000 2.397 108 L HA 0.139 4.480 4.340 0.000 0.000 0.271 108 L C 1.618 178.366 176.870 -0.204 0.000 1.148 108 L CA -0.102 54.599 54.840 -0.231 0.000 0.825 108 L CB 0.911 42.878 42.059 -0.154 0.000 1.117 108 L HN 0.790 nan 8.230 nan 0.000 0.456 109 K N 1.323 121.646 120.400 -0.130 0.000 2.097 109 K HA -0.097 4.223 4.320 0.000 0.000 0.206 109 K C 0.501 177.052 176.600 -0.081 0.000 1.049 109 K CA 1.167 57.395 56.287 -0.099 0.000 0.933 109 K CB 0.258 32.719 32.500 -0.064 0.000 0.717 109 K HN 0.769 nan 8.250 nan 0.000 0.442 110 S N -1.036 114.622 115.700 -0.068 0.000 2.599 110 S HA 0.676 5.146 4.470 0.000 0.000 0.287 110 S C -0.729 173.842 174.600 -0.049 0.000 1.105 110 S CA -0.977 57.193 58.200 -0.049 0.000 0.899 110 S CB 1.896 65.079 63.200 -0.029 0.000 1.100 110 S HN 0.229 nan 8.310 nan 0.000 0.482 111 A N 1.241 124.041 122.820 -0.033 0.000 2.477 111 A HA 0.648 4.968 4.320 0.000 0.000 0.246 111 A C 0.780 178.361 177.584 -0.004 0.000 1.078 111 A CA -0.061 51.966 52.037 -0.017 0.000 0.770 111 A CB -0.639 18.362 19.000 0.001 0.000 1.011 111 A HN 1.609 nan 8.150 nan 0.000 0.494 112 A N 2.125 124.949 122.820 0.007 0.000 2.425 112 A HA 0.482 4.803 4.320 0.000 0.000 0.242 112 A C 0.818 178.415 177.584 0.021 0.000 1.077 112 A CA 0.391 52.439 52.037 0.019 0.000 0.781 112 A CB 0.075 19.095 19.000 0.034 0.000 1.020 112 A HN 1.337 nan 8.150 nan 0.000 0.494 113 S N 1.466 117.177 115.700 0.019 0.000 2.439 113 S HA 0.479 4.949 4.470 0.000 0.000 0.282 113 S C -0.267 174.348 174.600 0.026 0.000 1.170 113 S CA -0.514 57.697 58.200 0.018 0.000 1.054 113 S CB -0.701 62.504 63.200 0.009 0.000 0.956 113 S HN 0.474 nan 8.310 nan 0.000 0.490 114 L N 5.479 126.720 121.223 0.030 0.000 2.334 114 L HA 0.580 4.921 4.340 0.000 0.000 0.277 114 L C 0.149 177.038 176.870 0.031 0.000 1.075 114 L CA -0.662 54.200 54.840 0.038 0.000 0.804 114 L CB 0.997 43.083 42.059 0.044 0.000 1.174 114 L HN 0.852 nan 8.230 nan 0.000 0.438 115 N N -1.299 117.421 118.700 0.034 0.000 3.378 115 N HA 0.108 4.848 4.740 0.000 0.000 0.294 115 N C 0.178 175.707 175.510 0.032 0.000 1.544 115 N CA -0.226 52.840 53.050 0.028 0.000 0.872 115 N CB 0.530 39.030 38.487 0.020 0.000 1.670 115 N HN 0.323 nan 8.380 nan 0.000 0.551 116 S N -0.751 114.965 115.700 0.027 0.000 2.423 116 S HA -0.063 4.408 4.470 0.000 0.000 0.231 116 S C 1.215 175.833 174.600 0.030 0.000 1.014 116 S CA 0.655 58.873 58.200 0.030 0.000 0.965 116 S CB -0.423 62.792 63.200 0.024 0.000 0.785 116 S HN 0.562 nan 8.310 nan 0.000 0.495 117 R N 0.150 120.665 120.500 0.026 0.000 2.254 117 R HA 0.320 4.660 4.340 0.000 0.000 0.195 117 R C -0.574 175.745 176.300 0.031 0.000 0.957 117 R CA 0.247 56.361 56.100 0.024 0.000 1.024 117 R CB 0.373 30.686 30.300 0.021 0.000 0.952 117 R HN 0.272 nan 8.270 nan 0.000 0.484 118 V N 1.004 120.943 119.914 0.041 0.000 2.447 118 V HA 0.647 4.767 4.120 0.000 0.000 0.292 118 V C -0.783 175.351 176.094 0.068 0.000 1.021 118 V CA -0.779 61.554 62.300 0.055 0.000 0.850 118 V CB 1.425 33.278 31.823 0.051 0.000 1.005 118 V HN 0.193 nan 8.190 nan 0.000 0.426 119 A N 3.387 126.264 122.820 0.095 0.000 2.572 119 A HA 0.876 5.196 4.320 0.000 0.000 0.295 119 A C -0.313 177.366 177.584 0.158 0.000 1.072 119 A CA -0.534 51.570 52.037 0.111 0.000 0.691 119 A CB 1.947 21.014 19.000 0.112 0.000 1.291 119 A HN 0.590 nan 8.150 nan 0.000 0.404 120 S N -0.004 115.773 115.700 0.128 0.000 2.617 120 S HA 0.558 5.028 4.470 0.000 0.000 0.269 120 S C -0.202 174.455 174.600 0.095 0.000 1.292 120 S CA -0.135 58.139 58.200 0.123 0.000 1.010 120 S CB 0.954 64.205 63.200 0.086 0.000 0.944 120 S HN 0.743 nan 8.310 nan 0.000 0.536 121 I N 1.303 121.883 120.570 0.018 0.000 2.441 121 I HA 0.380 4.550 4.170 0.000 0.000 0.295 121 I C 0.214 176.278 176.117 -0.089 0.000 0.994 121 I CA -0.127 61.081 61.300 -0.152 0.000 1.144 121 I CB 1.759 39.440 38.000 -0.533 0.000 1.314 121 I HN 0.572 nan 8.210 nan 0.000 0.445 122 S N 6.284 121.934 115.700 -0.084 0.000 2.564 122 S HA 0.437 4.907 4.470 0.000 0.000 0.278 122 S C -0.056 174.515 174.600 -0.048 0.000 1.333 122 S CA -0.491 57.680 58.200 -0.048 0.000 1.048 122 S CB 0.152 63.328 63.200 -0.039 0.000 0.900 122 S HN 0.522 nan 8.310 nan 0.000 0.505 123 L N 5.205 126.416 121.223 -0.020 0.000 2.436 123 L HA 0.367 4.707 4.340 0.000 0.000 0.265 123 L C -1.880 174.987 176.870 -0.006 0.000 1.168 123 L CA -2.032 52.806 54.840 -0.002 0.000 0.815 123 L CB 0.233 42.302 42.059 0.016 0.000 1.109 123 L HN 0.514 nan 8.230 nan 0.000 0.462 124 P HA 0.118 nan 4.420 nan 0.000 0.272 124 P C -0.550 176.748 177.300 -0.003 0.000 1.223 124 P CA -0.371 62.725 63.100 -0.007 0.000 0.784 124 P CB 0.629 32.328 31.700 -0.002 0.000 0.923 128 c N 1.862 120.434 118.600 -0.048 0.000 2.656 128 c HA 0.816 5.386 4.570 0.000 0.000 0.391 128 c C 1.445 175.475 174.090 -0.100 0.000 1.300 128 c CA 0.294 56.579 56.329 -0.074 0.000 2.302 128 c CB -0.073 42.396 42.510 -0.069 0.000 2.655 128 c HN 1.117 nan 8.230 nan 0.000 0.656 129 A N 2.152 124.878 122.820 -0.157 0.000 2.293 129 A HA 0.646 4.966 4.320 0.000 0.000 0.302 129 A C 0.390 177.871 177.584 -0.172 0.000 1.119 129 A CA -0.154 51.780 52.037 -0.171 0.000 0.823 129 A CB 0.388 19.249 19.000 -0.232 0.000 1.097 129 A HN 1.087 nan 8.150 nan 0.000 0.491 133 G N 0.804 109.569 108.800 -0.058 0.000 2.195 133 G HA2 -0.104 3.856 3.960 0.000 0.000 0.246 133 G HA3 -0.104 3.856 3.960 0.000 0.000 0.246 133 G C 0.520 175.386 174.900 -0.057 0.000 0.984 133 G CA 0.639 45.707 45.100 -0.052 0.000 0.633 133 G HN 1.726 nan 8.290 nan 0.000 0.525 134 T N 2.947 117.457 114.554 -0.072 0.000 2.902 134 T HA 0.408 4.758 4.350 0.000 0.000 0.301 134 T C 0.351 175.012 174.700 -0.065 0.000 1.012 134 T CA 0.269 62.326 62.100 -0.072 0.000 1.151 134 T CB 1.134 69.942 68.868 -0.100 0.000 0.946 134 T HN 0.291 nan 8.240 nan 0.000 0.542 135 Q N 1.659 121.434 119.800 -0.042 0.000 2.261 135 Q HA 0.422 4.762 4.340 0.000 0.000 0.252 135 Q C -0.492 175.495 176.000 -0.021 0.000 0.915 135 Q CA -0.212 55.577 55.803 -0.024 0.000 0.915 135 Q CB 1.307 30.045 28.738 0.000 0.000 1.204 135 Q HN 0.739 nan 8.270 nan 0.000 0.421 136 c N 1.663 120.255 118.600 -0.014 0.000 2.971 136 c HA 0.645 5.215 4.570 0.000 0.000 0.310 136 c C -0.595 173.507 174.090 0.020 0.000 1.285 136 c CA -0.902 55.420 56.329 -0.011 0.000 1.593 136 c CB 1.425 43.911 42.510 -0.041 0.000 2.076 136 c HN 0.767 nan 8.230 nan 0.000 0.472 137 L N 2.084 123.326 121.223 0.031 0.000 2.305 137 L HA 0.738 5.079 4.340 0.000 0.000 0.284 137 L C -0.869 176.018 176.870 0.028 0.000 1.013 137 L CA -0.065 54.806 54.840 0.052 0.000 0.819 137 L CB 0.483 42.595 42.059 0.089 0.000 1.227 137 L HN 0.588 nan 8.230 nan 0.000 0.417 138 I N 4.134 124.704 120.570 -0.000 0.000 2.474 138 I HA 0.639 4.809 4.170 0.000 0.000 0.294 138 I C -0.360 175.726 176.117 -0.051 0.000 1.005 138 I CA -0.394 60.898 61.300 -0.014 0.000 1.113 138 I CB 2.005 39.993 38.000 -0.021 0.000 1.289 138 I HN 0.724 nan 8.210 nan 0.000 0.436 139 S N 3.268 118.933 115.700 -0.059 0.000 2.588 139 S HA 1.005 5.475 4.470 0.000 0.000 0.275 139 S C -0.548 173.943 174.600 -0.181 0.000 1.130 139 S CA -0.726 57.368 58.200 -0.175 0.000 0.855 139 S CB 2.536 65.591 63.200 -0.241 0.000 1.116 139 S HN 1.126 nan 8.310 nan 0.000 0.472 140 G N -0.215 108.390 108.800 -0.325 0.000 2.322 140 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 140 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 140 G C -1.422 173.256 174.900 -0.370 0.000 1.369 140 G CA -0.798 44.139 45.100 -0.273 0.000 0.821 140 G HN 0.649 nan 8.290 nan 0.000 0.536 141 W N 1.198 122.442 121.300 -0.093 0.000 3.067 141 W HA 0.400 5.060 4.660 -0.000 0.000 0.417 141 W C 1.017 177.551 176.519 0.025 0.000 1.029 141 W CA -0.114 57.130 57.345 -0.168 0.000 1.992 141 W CB 0.863 30.005 29.460 -0.530 0.000 1.122 141 W HN 0.792 nan 8.180 nan 0.000 0.681 142 G N 1.117 110.079 108.800 0.271 0.000 2.588 142 G HA2 -0.047 3.913 3.960 0.000 0.000 0.278 142 G HA3 -0.047 3.913 3.960 0.000 0.000 0.278 142 G C 0.009 174.907 174.900 -0.003 0.000 1.307 142 G CA -0.448 44.833 45.100 0.302 0.000 1.016 142 G HN -0.060 nan 8.290 nan 0.000 0.503 143 N N -0.709 117.826 118.700 -0.275 0.000 2.356 143 N HA -0.015 4.725 4.740 0.000 0.000 0.252 143 N C 1.464 176.823 175.510 -0.251 0.000 1.241 143 N CA 0.813 53.499 53.050 -0.606 0.000 0.861 143 N CB 0.929 39.139 38.487 -0.462 0.000 1.075 143 N HN 0.478 nan 8.380 nan 0.000 0.461 144 T N -0.561 113.856 114.554 -0.228 0.000 3.069 144 T HA 0.239 4.589 4.350 0.000 0.000 0.252 144 T C 0.273 174.923 174.700 -0.084 0.000 1.053 144 T CA 0.097 62.129 62.100 -0.114 0.000 0.964 144 T CB 0.061 68.879 68.868 -0.083 0.000 1.005 144 T HN 0.337 nan 8.240 nan 0.000 0.532 145 K N 1.380 121.720 120.400 -0.099 0.000 2.207 145 K HA 0.460 4.780 4.320 0.000 0.000 0.255 145 K C 0.821 177.399 176.600 -0.036 0.000 0.941 145 K CA -0.268 55.986 56.287 -0.056 0.000 0.825 145 K CB 1.922 34.392 32.500 -0.051 0.000 1.119 145 K HN 0.140 nan 8.250 nan 0.000 0.430 146 S N -0.106 115.585 115.700 -0.015 0.000 2.446 146 S HA -0.050 4.420 4.470 0.000 0.000 0.225 146 S C 0.632 175.237 174.600 0.008 0.000 1.016 146 S CA 0.036 58.237 58.200 0.002 0.000 0.943 146 S CB -0.049 63.155 63.200 0.008 0.000 0.786 146 S HN 0.516 nan 8.310 nan 0.000 0.508 147 S N 0.078 115.780 115.700 0.003 0.000 2.647 147 S HA 0.758 5.228 4.470 0.000 0.000 0.300 147 S C 0.261 174.864 174.600 0.006 0.000 1.129 147 S CA -0.327 57.878 58.200 0.009 0.000 1.029 147 S CB 1.126 64.332 63.200 0.011 0.000 1.007 147 S HN 1.505 nan 8.310 nan 0.000 0.484 148 G N 1.931 110.740 108.800 0.014 0.000 2.615 148 G HA2 0.222 4.182 3.960 0.000 0.000 0.218 148 G HA3 0.222 4.182 3.960 0.000 0.000 0.218 148 G C -0.305 174.600 174.900 0.009 0.000 1.339 148 G CA -0.150 44.960 45.100 0.018 0.000 0.884 148 G HN 2.257 nan 8.290 nan 0.000 0.559 149 T N -3.479 111.084 114.554 0.014 0.000 2.952 149 T HA 0.785 5.136 4.350 0.000 0.000 0.305 149 T C -0.546 174.143 174.700 -0.018 0.000 1.064 149 T CA 0.455 62.549 62.100 -0.010 0.000 1.008 149 T CB 1.952 70.899 68.868 0.132 0.000 1.078 149 T HN 2.154 nan 8.240 nan 0.000 0.459 150 S N 1.775 117.389 115.700 -0.143 0.000 2.649 150 S HA 0.586 5.056 4.470 0.000 0.000 0.274 150 S C -1.961 172.512 174.600 -0.212 0.000 1.176 150 S CA -0.707 57.452 58.200 -0.068 0.000 0.988 150 S CB 0.636 63.812 63.200 -0.041 0.000 1.071 150 S HN 0.657 nan 8.310 nan 0.000 0.478 151 Y N 4.574 124.908 120.300 0.058 0.000 2.341 151 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 151 Y C -1.695 174.248 175.900 0.071 0.000 1.014 151 Y CA -1.523 56.622 58.100 0.076 0.000 1.111 151 Y CB 1.352 39.866 38.460 0.091 0.000 1.194 151 Y HN 0.512 nan 8.280 nan 0.000 0.462 152 P HA 0.180 nan 4.420 nan 0.000 0.279 152 P C -0.400 177.016 177.300 0.193 0.000 1.252 152 P CA -0.305 62.883 63.100 0.146 0.000 0.811 152 P CB 1.746 33.506 31.700 0.100 0.000 1.035 153 D N -0.432 120.058 120.400 0.149 0.000 2.137 153 D HA -0.026 4.614 4.640 0.000 0.000 0.202 153 D C 0.926 177.374 176.300 0.247 0.000 0.970 153 D CA 1.157 55.244 54.000 0.145 0.000 0.837 153 D CB -0.083 40.773 40.800 0.093 0.000 0.981 153 D HN 0.293 nan 8.370 nan 0.000 0.475 154 V N -0.715 119.330 119.914 0.218 0.000 2.966 154 V HA 0.436 4.556 4.120 0.000 0.000 0.317 154 V C 0.039 176.173 176.094 0.067 0.000 1.070 154 V CA -1.263 61.171 62.300 0.224 0.000 1.008 154 V CB 1.668 33.550 31.823 0.098 0.000 1.070 154 V HN -0.089 nan 8.190 nan 0.000 0.457 155 L N 2.923 124.062 121.223 -0.141 0.000 2.416 155 L HA 0.437 4.777 4.340 0.000 0.000 0.272 155 L C 0.169 176.762 176.870 -0.462 0.000 1.161 155 L CA 0.586 54.976 54.840 -0.750 0.000 0.845 155 L CB 0.043 41.633 42.059 -0.781 0.000 1.119 155 L HN 0.758 nan 8.230 nan 0.000 0.464 156 K N 3.855 123.957 120.400 -0.496 0.000 2.208 156 K HA 0.560 4.881 4.320 0.000 0.000 0.247 156 K C -1.132 175.202 176.600 -0.443 0.000 0.953 156 K CA -0.434 55.623 56.287 -0.382 0.000 0.837 156 K CB 1.732 34.078 32.500 -0.256 0.000 1.131 156 K HN 0.609 nan 8.250 nan 0.000 0.431 157 c N 1.434 119.684 118.600 -0.584 0.000 2.802 157 c HA 0.683 5.253 4.570 0.000 0.000 0.307 157 c C -1.151 172.612 174.090 -0.544 0.000 1.222 157 c CA -0.794 55.157 56.329 -0.629 0.000 1.580 157 c CB 1.544 43.461 42.510 -0.987 0.000 2.119 157 c HN 0.758 nan 8.230 nan 0.000 0.479 158 L N 2.504 123.607 121.223 -0.200 0.000 2.493 158 L HA 0.529 4.869 4.340 0.000 0.000 0.265 158 L C -0.974 175.973 176.870 0.129 0.000 0.954 158 L CA -0.190 54.669 54.840 0.033 0.000 0.844 158 L CB 1.280 43.367 42.059 0.047 0.000 1.302 158 L HN 0.629 nan 8.230 nan 0.000 0.405 159 K N 3.871 124.411 120.400 0.233 0.000 2.201 159 K HA 0.853 5.173 4.320 0.000 0.000 0.278 159 K C -0.874 175.871 176.600 0.241 0.000 1.027 159 K CA -0.289 56.115 56.287 0.195 0.000 0.909 159 K CB 1.497 34.109 32.500 0.186 0.000 1.062 159 K HN 0.726 nan 8.250 nan 0.000 0.465 160 A N 4.264 127.163 122.820 0.132 0.000 2.547 160 A HA 0.566 4.886 4.320 0.000 0.000 0.297 160 A C -2.826 174.705 177.584 -0.088 0.000 1.056 160 A CA -1.471 50.585 52.037 0.033 0.000 0.688 160 A CB 1.579 20.602 19.000 0.040 0.000 1.282 160 A HN 0.442 nan 8.150 nan 0.000 0.400 161 P HA 0.522 nan 4.420 nan 0.000 0.287 161 P C -0.578 176.657 177.300 -0.108 0.000 1.270 161 P CA -0.390 62.624 63.100 -0.143 0.000 0.844 161 P CB 0.988 32.591 31.700 -0.161 0.000 1.068 162 I N 2.138 122.668 120.570 -0.066 0.000 2.556 162 I HA 0.098 4.268 4.170 0.000 0.000 0.284 162 I C 0.930 177.039 176.117 -0.014 0.000 1.114 162 I CA -0.252 61.041 61.300 -0.012 0.000 1.418 162 I CB 0.074 37.997 38.000 -0.128 0.000 1.394 162 I HN 0.103 nan 8.210 nan 0.000 0.552 163 L N 5.089 126.337 121.223 0.042 0.000 2.439 163 L HA 0.314 4.654 4.340 0.000 0.000 0.259 163 L C 0.809 177.697 176.870 0.031 0.000 1.129 163 L CA -0.641 54.211 54.840 0.021 0.000 0.803 163 L CB 1.133 43.211 42.059 0.032 0.000 1.161 163 L HN 0.684 nan 8.230 nan 0.000 0.462 164 S N -0.795 114.914 115.700 0.015 0.000 2.576 164 S HA 0.000 4.470 4.470 0.000 0.000 0.272 164 S C 0.514 175.138 174.600 0.039 0.000 1.352 164 S CA -0.615 57.595 58.200 0.017 0.000 1.021 164 S CB 0.880 64.084 63.200 0.008 0.000 0.887 164 S HN 0.581 nan 8.310 nan 0.000 0.542 165 D N 1.817 122.240 120.400 0.039 0.000 2.104 165 D HA -0.130 4.510 4.640 0.000 0.000 0.194 165 D C 2.356 178.686 176.300 0.050 0.000 0.994 165 D CA 2.017 56.049 54.000 0.054 0.000 0.830 165 D CB -0.886 39.940 40.800 0.043 0.000 0.959 165 D HN 0.759 nan 8.370 nan 0.000 0.452 166 S N 0.025 115.745 115.700 0.033 0.000 2.368 166 S HA -0.178 4.292 4.470 0.000 0.000 0.225 166 S C 2.105 176.722 174.600 0.027 0.000 1.030 166 S CA 1.622 59.839 58.200 0.028 0.000 0.999 166 S CB -0.493 62.717 63.200 0.018 0.000 0.844 166 S HN 0.188 nan 8.310 nan 0.000 0.459 167 S N 0.292 116.006 115.700 0.023 0.000 2.383 167 S HA -0.132 4.338 4.470 0.000 0.000 0.227 167 S C 2.128 176.742 174.600 0.023 0.000 1.026 167 S CA 1.066 59.275 58.200 0.014 0.000 0.981 167 S CB -1.098 62.107 63.200 0.008 0.000 0.818 167 S HN 0.727 nan 8.310 nan 0.000 0.472 168 c N 1.537 120.170 118.600 0.056 0.000 2.429 168 c HA 0.072 4.642 4.570 0.000 0.000 0.277 168 c C 2.601 176.765 174.090 0.123 0.000 1.262 168 c CA 1.225 57.613 56.329 0.099 0.000 1.733 168 c CB -1.258 41.323 42.510 0.119 0.000 2.010 168 c HN 0.649 nan 8.230 nan 0.000 0.483 169 K N 0.085 120.544 120.400 0.097 0.000 2.155 169 K HA -0.090 4.231 4.320 0.000 0.000 0.203 169 K C 2.378 179.020 176.600 0.070 0.000 1.052 169 K CA 1.340 57.688 56.287 0.102 0.000 0.948 169 K CB -0.290 32.258 32.500 0.080 0.000 0.728 169 K HN 0.438 nan 8.250 nan 0.000 0.448 170 S N 0.614 116.333 115.700 0.031 0.000 2.383 170 S HA -0.104 4.366 4.470 0.000 0.000 0.227 170 S C 1.986 176.559 174.600 -0.045 0.000 1.026 170 S CA 1.157 59.357 58.200 -0.000 0.000 0.981 170 S CB -0.095 63.100 63.200 -0.009 0.000 0.818 170 S HN 0.399 nan 8.310 nan 0.000 0.472 171 A N -0.612 122.148 122.820 -0.099 0.000 1.929 171 A HA 0.137 4.457 4.320 0.000 0.000 0.216 171 A C 0.529 177.857 177.584 -0.426 0.000 1.176 171 A CA 0.846 52.692 52.037 -0.319 0.000 0.628 171 A CB -0.310 18.422 19.000 -0.446 0.000 0.816 171 A HN 0.656 nan 8.150 nan 0.000 0.444 172 Y N 0.022 120.357 120.300 0.057 0.000 2.511 172 Y HA 0.277 4.827 4.550 0.000 0.000 0.356 172 Y C -2.603 173.361 175.900 0.108 0.000 1.002 172 Y CA -2.620 55.549 58.100 0.115 0.000 1.127 172 Y CB 0.834 39.400 38.460 0.176 0.000 1.137 172 Y HN 0.150 nan 8.280 nan 0.000 0.652 173 P HA 0.045 nan 4.420 nan 0.000 0.268 173 P C 1.061 178.433 177.300 0.119 0.000 1.204 173 P CA 1.338 64.509 63.100 0.118 0.000 0.768 173 P CB 1.220 32.962 31.700 0.070 0.000 0.842 174 G N 2.938 111.796 108.800 0.096 0.000 2.189 174 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 174 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 174 G C 0.801 175.747 174.900 0.077 0.000 0.975 174 G CA 0.342 45.484 45.100 0.071 0.000 0.644 174 G HN 0.583 nan 8.290 nan 0.000 0.537 175 Q N -1.023 118.860 119.800 0.138 0.000 2.353 175 Q HA 0.315 4.655 4.340 0.000 0.000 0.240 175 Q C 0.671 176.795 176.000 0.207 0.000 0.868 175 Q CA -0.014 55.876 55.803 0.146 0.000 0.944 175 Q CB 0.824 29.702 28.738 0.234 0.000 1.104 175 Q HN 0.499 nan 8.270 nan 0.000 0.531 176 I N 2.832 123.527 120.570 0.208 0.000 2.312 176 I HA 0.113 4.283 4.170 0.000 0.000 0.291 176 I C 0.879 177.075 176.117 0.131 0.000 1.031 176 I CA 0.162 61.579 61.300 0.194 0.000 1.293 176 I CB 0.590 38.693 38.000 0.171 0.000 1.403 176 I HN 0.070 nan 8.210 nan 0.000 0.484 177 T N 1.662 116.291 114.554 0.126 0.000 2.849 177 T HA 0.206 4.556 4.350 0.000 0.000 0.276 177 T C 1.339 176.092 174.700 0.089 0.000 0.971 177 T CA -0.131 62.021 62.100 0.086 0.000 0.949 177 T CB 1.120 70.028 68.868 0.068 0.000 1.093 177 T HN 0.587 nan 8.240 nan 0.000 0.545 178 S N 0.290 116.027 115.700 0.061 0.000 2.500 178 S HA -0.088 4.382 4.470 0.000 0.000 0.239 178 S C 1.050 175.692 174.600 0.069 0.000 0.989 178 S CA 0.423 58.654 58.200 0.052 0.000 0.951 178 S CB -0.667 62.542 63.200 0.016 0.000 0.759 178 S HN 0.718 nan 8.310 nan 0.000 0.523 179 N N 0.903 119.659 118.700 0.094 0.000 2.279 179 N HA 0.381 5.121 4.740 0.000 0.000 0.226 179 N C -0.505 175.134 175.510 0.215 0.000 1.126 179 N CA 0.222 53.365 53.050 0.156 0.000 0.846 179 N CB 0.295 38.895 38.487 0.187 0.000 1.050 179 N HN 0.533 nan 8.380 nan 0.000 0.502 180 M N 0.272 119.985 119.600 0.189 0.000 2.572 180 M HA 0.478 4.958 4.480 0.000 0.000 0.299 180 M C -1.199 175.238 176.300 0.228 0.000 1.205 180 M CA -1.025 54.367 55.300 0.154 0.000 0.876 180 M CB 2.533 35.203 32.600 0.117 0.000 1.728 180 M HN -0.034 nan 8.290 nan 0.000 0.458 181 F N -1.040 118.955 119.950 0.075 0.000 2.643 181 F HA 0.858 5.385 4.527 0.000 0.000 0.314 181 F C -1.427 174.419 175.800 0.077 0.000 1.096 181 F CA -1.234 56.806 58.000 0.066 0.000 0.953 181 F CB 0.842 39.881 39.000 0.065 0.000 1.345 181 F HN 0.486 nan 8.300 nan 0.000 0.468 182 c N 2.074 120.814 118.600 0.234 0.000 2.370 182 c HA 0.917 5.487 4.570 0.000 0.000 0.354 182 c C 0.079 174.354 174.090 0.309 0.000 1.218 182 c CA -0.152 56.274 56.329 0.162 0.000 2.154 182 c CB 0.470 43.049 42.510 0.116 0.000 2.391 182 c HN 1.029 nan 8.230 nan 0.000 0.540 183 A N 2.376 125.368 122.820 0.286 0.000 2.530 183 A HA 0.646 4.967 4.320 0.000 0.000 0.279 183 A C -1.507 176.139 177.584 0.103 0.000 1.109 183 A CA -0.344 51.788 52.037 0.158 0.000 0.763 183 A CB 0.310 19.337 19.000 0.044 0.000 1.257 183 A HN 0.793 nan 8.150 nan 0.000 0.424 184 Y N 2.777 123.108 120.300 0.053 0.000 2.353 184 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 184 Y C 1.166 177.080 175.900 0.023 0.000 0.972 184 Y CA -0.491 57.630 58.100 0.034 0.000 1.157 184 Y CB 1.425 39.904 38.460 0.031 0.000 1.157 184 Y HN 0.636 nan 8.280 nan 0.000 0.495 185 L N 2.365 123.660 121.223 0.121 0.000 2.376 185 L HA -0.098 4.242 4.340 0.000 0.000 0.219 185 L C 2.116 179.029 176.870 0.071 0.000 1.133 185 L CA 0.690 55.570 54.840 0.066 0.000 0.816 185 L CB -0.086 41.988 42.059 0.026 0.000 0.933 185 L HN 0.708 nan 8.230 nan 0.000 0.449 186 E N 1.246 121.508 120.200 0.103 0.000 2.482 186 E HA 0.010 4.360 4.350 0.000 0.000 0.196 186 E C 0.745 177.376 176.600 0.052 0.000 1.047 186 E CA 0.770 57.210 56.400 0.066 0.000 0.869 186 E CB 0.058 29.796 29.700 0.062 0.000 0.836 186 E HN 0.265 nan 8.360 nan 0.000 0.520 187 G N 1.696 110.540 108.800 0.072 0.000 3.292 187 G HA2 -0.185 3.775 3.960 0.000 0.000 0.636 187 G HA3 -0.185 3.775 3.960 0.000 0.000 0.636 187 G C -0.719 174.195 174.900 0.023 0.000 1.069 187 G CA -0.137 44.993 45.100 0.049 0.000 0.890 187 G HN 0.207 nan 8.290 nan 0.000 0.427 188 K N 0.376 120.774 120.400 -0.003 0.000 5.562 188 K HA 0.025 4.345 4.320 0.000 0.000 0.886 188 K C -0.791 175.902 176.600 0.154 0.000 2.047 188 K CA 0.991 57.284 56.287 0.009 0.000 1.538 188 K CB -0.391 31.979 32.500 -0.216 0.000 2.666 188 K HN 1.014 nan 8.250 nan 0.000 0.211 189 D N 0.223 120.696 120.400 0.122 0.000 2.710 189 D HA 0.286 4.926 4.640 0.000 0.000 0.276 189 D C -0.801 175.568 176.300 0.114 0.000 1.267 189 D CA 0.193 54.281 54.000 0.146 0.000 0.772 189 D CB 1.457 42.326 40.800 0.114 0.000 1.299 189 D HN 0.312 nan 8.370 nan 0.000 0.421 190 S N -0.326 115.461 115.700 0.145 0.000 2.655 190 S HA 0.744 5.214 4.470 0.000 0.000 0.265 190 S C 0.153 174.799 174.600 0.077 0.000 1.240 190 S CA -0.385 57.885 58.200 0.117 0.000 0.986 190 S CB 1.376 64.687 63.200 0.184 0.000 0.985 190 S HN 0.700 nan 8.310 nan 0.000 0.562 191 c N -0.572 118.076 118.600 0.081 0.000 3.293 191 c HA 0.527 5.097 4.570 0.000 0.000 0.362 191 c C -1.296 172.871 174.090 0.129 0.000 1.539 191 c CA -0.502 55.874 56.329 0.078 0.000 1.201 191 c CB 0.834 43.367 42.510 0.038 0.000 1.770 191 c HN 1.027 nan 8.230 nan 0.000 0.440 192 Q N 0.633 120.521 119.800 0.147 0.000 2.333 192 Q HA 0.406 4.746 4.340 0.000 0.000 0.299 192 Q C 1.085 177.279 176.000 0.325 0.000 1.067 192 Q CA 2.260 58.199 55.803 0.226 0.000 0.943 192 Q CB 0.141 29.020 28.738 0.235 0.000 1.233 192 Q HN 1.591 nan 8.270 nan 0.000 0.401 193 G N 2.218 111.232 108.800 0.356 0.000 2.241 193 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 193 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 193 G C 0.490 175.640 174.900 0.417 0.000 0.998 193 G CA 0.251 45.621 45.100 0.451 0.000 0.621 193 G HN 0.648 nan 8.290 nan 0.000 0.519 194 D N 0.884 121.455 120.400 0.286 0.000 2.354 194 D HA 0.217 4.857 4.640 0.000 0.000 0.209 194 D C 1.326 177.736 176.300 0.183 0.000 1.015 194 D CA 0.611 54.747 54.000 0.226 0.000 0.867 194 D CB 0.199 41.096 40.800 0.161 0.000 0.933 194 D HN 0.356 nan 8.370 nan 0.000 0.520 195 S N -0.521 115.285 115.700 0.177 0.000 2.558 195 S HA 0.304 4.774 4.470 0.000 0.000 0.288 195 S C 1.560 176.176 174.600 0.027 0.000 1.318 195 S CA 0.827 59.105 58.200 0.130 0.000 1.056 195 S CB 1.000 64.320 63.200 0.199 0.000 0.853 195 S HN 0.467 nan 8.310 nan 0.000 0.505 196 G N 1.892 110.694 108.800 0.005 0.000 2.225 196 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 196 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 196 G C 0.445 175.380 174.900 0.059 0.000 0.988 196 G CA 0.050 45.141 45.100 -0.014 0.000 0.625 196 G HN 1.113 nan 8.290 nan 0.000 0.527 197 G N 0.601 109.462 108.800 0.101 0.000 2.588 197 G HA2 0.639 4.599 3.960 0.000 0.000 0.281 197 G HA3 0.639 4.599 3.960 0.000 0.000 0.281 197 G C -2.116 172.867 174.900 0.139 0.000 1.236 197 G CA -0.381 44.793 45.100 0.124 0.000 0.969 197 G HN 0.328 nan 8.290 nan 0.000 0.504 198 P HA 0.340 nan 4.420 nan 0.000 0.282 198 P C -0.843 176.521 177.300 0.106 0.000 1.249 198 P CA -0.413 62.783 63.100 0.159 0.000 0.806 198 P CB 1.891 33.767 31.700 0.293 0.000 0.984 199 V N 3.458 123.413 119.914 0.068 0.000 2.349 199 V HA 0.226 4.346 4.120 0.000 0.000 0.284 199 V C 0.176 176.280 176.094 0.018 0.000 1.014 199 V CA -0.639 61.661 62.300 0.000 0.000 0.826 199 V CB 1.776 33.553 31.823 -0.078 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.431 200 V N 4.048 123.967 119.914 0.008 0.000 2.459 200 V HA 0.508 4.628 4.120 0.000 0.000 0.295 200 V C -0.279 175.800 176.094 -0.025 0.000 1.029 200 V CA -0.306 61.971 62.300 -0.037 0.000 0.874 200 V CB 1.803 33.580 31.823 -0.078 0.000 0.985 200 V HN 0.975 nan 8.190 nan 0.000 0.438 201 c N 2.687 121.259 118.600 -0.046 0.000 2.397 201 c HA 0.502 5.073 4.570 0.000 0.000 0.325 201 c C 0.854 174.917 174.090 -0.045 0.000 1.201 201 c CA -0.834 55.468 56.329 -0.045 0.000 1.377 201 c CB 0.518 42.984 42.510 -0.073 0.000 2.038 201 c HN 1.017 nan 8.230 nan 0.000 0.457 202 S N 1.424 117.107 115.700 -0.028 0.000 3.549 202 S HA -0.125 4.345 4.470 0.000 0.000 0.366 202 S C 1.243 175.825 174.600 -0.031 0.000 1.012 202 S CA 1.672 59.857 58.200 -0.025 0.000 1.141 202 S CB -1.457 61.725 63.200 -0.030 0.000 0.910 202 S HN 2.417 nan 8.310 nan 0.000 0.471 203 G N -0.894 107.885 108.800 -0.036 0.000 2.162 203 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 203 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 203 G C 0.003 174.851 174.900 -0.087 0.000 0.976 203 G CA 0.848 45.916 45.100 -0.052 0.000 0.655 203 G HN 0.579 nan 8.290 nan 0.000 0.533 210 Q N 1.937 121.757 119.800 0.032 0.000 2.376 210 Q HA 0.477 4.817 4.340 0.000 0.000 0.206 210 Q C 0.648 176.804 176.000 0.260 0.000 0.921 210 Q CA 0.859 56.702 55.803 0.067 0.000 0.911 210 Q CB 1.559 30.259 28.738 -0.064 0.000 1.032 210 Q HN 0.743 nan 8.270 nan 0.000 0.510 211 G N 0.137 109.108 108.800 0.284 0.000 2.672 211 G HA2 0.675 4.635 3.960 0.000 0.000 0.292 211 G HA3 0.675 4.635 3.960 0.000 0.000 0.292 211 G C -1.290 173.731 174.900 0.202 0.000 1.375 211 G CA -0.593 44.721 45.100 0.357 0.000 0.890 211 G HN 0.021 nan 8.290 nan 0.000 0.476 212 I N 0.701 121.389 120.570 0.197 0.000 2.466 212 I HA 0.254 4.424 4.170 0.000 0.000 0.289 212 I C 0.012 176.267 176.117 0.229 0.000 1.026 212 I CA -1.085 60.317 61.300 0.170 0.000 1.078 212 I CB 2.340 40.400 38.000 0.101 0.000 1.249 212 I HN 0.132 nan 8.210 nan 0.000 0.429 213 V N 5.017 125.085 119.914 0.257 0.000 2.509 213 V HA -0.041 4.079 4.120 0.000 0.000 0.297 213 V C 0.849 176.990 176.094 0.078 0.000 1.014 213 V CA 0.815 63.232 62.300 0.195 0.000 1.127 213 V CB 0.694 32.640 31.823 0.205 0.000 0.925 213 V HN 0.992 nan 8.190 nan 0.000 0.480 214 S N 5.026 120.681 115.700 -0.075 0.000 3.334 214 S HA 0.361 4.831 4.470 0.000 0.000 0.224 214 S C -0.085 174.624 174.600 0.181 0.000 0.959 214 S CA 0.045 58.322 58.200 0.130 0.000 0.815 214 S CB 0.579 63.853 63.200 0.123 0.000 0.861 214 S HN 0.887 nan 8.310 nan 0.000 0.596 215 W N -0.032 121.115 121.300 -0.255 0.000 2.959 215 W HA 0.628 5.288 4.660 0.000 0.000 0.358 215 W C -0.621 175.725 176.519 -0.289 0.000 1.228 215 W CA -0.525 56.676 57.345 -0.240 0.000 1.183 215 W CB 0.358 29.672 29.460 -0.243 0.000 1.467 215 W HN 0.599 nan 8.180 nan 0.000 0.578 216 G N 0.292 109.142 108.800 0.083 0.000 2.466 216 G HA2 0.415 4.375 3.960 0.000 0.000 0.291 216 G HA3 0.415 4.375 3.960 0.000 0.000 0.291 216 G C -1.907 173.125 174.900 0.219 0.000 1.460 216 G CA -0.265 44.793 45.100 -0.069 0.000 0.791 216 G HN 0.679 nan 8.290 nan 0.000 0.505 220 c N 0.992 119.629 118.600 0.061 0.000 3.465 220 c HA 0.806 5.376 4.570 0.000 0.000 0.193 220 c C -0.544 173.576 174.090 0.049 0.000 1.515 220 c CA -0.641 55.720 56.329 0.054 0.000 1.340 220 c CB -0.799 41.736 42.510 0.041 0.000 1.928 220 c HN 0.621 nan 8.230 nan 0.000 0.510 221 Q N -0.230 119.600 119.800 0.050 0.000 2.938 221 Q HA 0.081 4.421 4.340 0.000 0.000 0.230 221 Q C -0.970 175.049 176.000 0.032 0.000 1.008 221 Q CA -0.378 55.448 55.803 0.038 0.000 0.925 221 Q CB 0.702 29.463 28.738 0.039 0.000 2.116 221 Q HN 0.258 nan 8.270 nan 0.000 0.515 222 K N 1.918 122.331 120.400 0.021 0.000 2.489 222 K HA 0.109 4.429 4.320 0.000 0.000 0.278 222 K C 0.679 177.274 176.600 -0.008 0.000 1.000 222 K CA 0.368 56.663 56.287 0.014 0.000 1.012 222 K CB -0.335 32.170 32.500 0.010 0.000 0.903 222 K HN 0.735 nan 8.250 nan 0.000 0.485 223 N N 0.504 119.193 118.700 -0.017 0.000 2.800 223 N HA -0.151 4.589 4.740 0.000 0.000 0.250 223 N C -0.840 174.586 175.510 -0.139 0.000 1.078 223 N CA 1.055 54.066 53.050 -0.064 0.000 0.804 223 N CB -0.469 37.980 38.487 -0.064 0.000 1.135 223 N HN 0.488 nan 8.380 nan 0.000 0.565 224 K N 0.024 120.371 120.400 -0.088 0.000 2.827 224 K HA 0.329 4.649 4.320 0.000 0.000 0.186 224 K C -2.387 174.244 176.600 0.051 0.000 1.093 224 K CA -1.131 55.091 56.287 -0.107 0.000 0.993 224 K CB 2.236 34.734 32.500 -0.003 0.000 1.199 224 K HN 0.110 nan 8.250 nan 0.000 0.598 225 P HA 0.119 nan 4.420 nan 0.000 0.275 225 P C 0.411 177.758 177.300 0.078 0.000 1.266 225 P CA -0.243 62.916 63.100 0.098 0.000 0.793 225 P CB 0.831 32.577 31.700 0.077 0.000 1.074 226 G N -0.659 108.156 108.800 0.025 0.000 2.527 226 G HA2 0.433 4.394 3.960 0.000 0.000 0.248 226 G HA3 0.433 4.394 3.960 0.000 0.000 0.248 226 G C -0.691 173.880 174.900 -0.548 0.000 1.231 226 G CA -0.363 44.580 45.100 -0.261 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.570 227 V N 1.530 120.777 119.914 -1.112 0.000 2.495 227 V HA 0.493 4.613 4.120 0.000 0.000 0.298 227 V C -1.096 174.224 176.094 -1.290 0.000 1.031 227 V CA -0.681 60.897 62.300 -1.204 0.000 0.871 227 V CB 1.086 31.762 31.823 -1.912 0.000 0.988 227 V HN 0.648 nan 8.190 nan 0.000 0.432 228 Y N 0.662 120.558 120.300 -0.674 0.000 2.477 228 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 228 Y C 0.742 176.374 175.900 -0.448 0.000 0.981 228 Y CA -0.867 56.858 58.100 -0.626 0.000 1.033 228 Y CB 2.001 39.822 38.460 -1.066 0.000 1.245 228 Y HN 0.561 nan 8.280 nan 0.000 0.455 229 T N 2.636 117.174 114.554 -0.026 0.000 2.888 229 T HA 0.055 4.405 4.350 0.000 0.000 0.301 229 T C 0.054 174.911 174.700 0.261 0.000 1.001 229 T CA -0.438 61.727 62.100 0.108 0.000 1.147 229 T CB 0.212 69.122 68.868 0.070 0.000 0.931 229 T HN 0.394 nan 8.240 nan 0.000 0.541 230 K N 3.718 124.352 120.400 0.389 0.000 2.183 230 K HA 0.229 4.549 4.320 0.000 0.000 0.272 230 K C 0.975 177.824 176.600 0.416 0.000 1.113 230 K CA -0.323 56.258 56.287 0.489 0.000 0.949 230 K CB -0.102 32.635 32.500 0.396 0.000 1.365 230 K HN 0.389 nan 8.250 nan 0.000 0.420 231 V N 3.131 123.269 119.914 0.373 0.000 2.490 231 V HA -0.328 3.792 4.120 0.000 0.000 0.250 231 V C 2.294 178.546 176.094 0.265 0.000 1.061 231 V CA 1.824 64.330 62.300 0.345 0.000 1.064 231 V CB -0.901 31.060 31.823 0.230 0.000 0.670 231 V HN 0.993 nan 8.190 nan 0.000 0.461 232 c N 0.400 119.091 118.600 0.151 0.000 2.409 232 c HA -0.089 4.481 4.570 0.000 0.000 0.284 232 c C 2.259 176.363 174.090 0.024 0.000 1.354 232 c CA 0.627 56.997 56.329 0.069 0.000 1.787 232 c CB -1.670 40.849 42.510 0.015 0.000 1.900 232 c HN 0.573 nan 8.230 nan 0.000 0.520 233 N N 0.115 118.793 118.700 -0.037 0.000 2.494 233 N HA 0.024 4.764 4.740 0.000 0.000 0.182 233 N C 0.710 175.973 175.510 -0.412 0.000 1.076 233 N CA 1.035 53.923 53.050 -0.270 0.000 0.908 233 N CB -0.385 37.827 38.487 -0.458 0.000 0.967 233 N HN 0.760 nan 8.380 nan 0.000 0.449 234 Y N -1.093 119.279 120.300 0.119 0.000 2.531 234 Y HA 0.268 4.818 4.550 0.000 0.000 0.249 234 Y C 1.781 177.822 175.900 0.236 0.000 1.168 234 Y CA -0.299 57.928 58.100 0.211 0.000 1.226 234 Y CB 0.208 38.803 38.460 0.225 0.000 1.177 234 Y HN -0.205 nan 8.280 nan 0.000 0.527 235 V N -0.060 119.985 119.914 0.219 0.000 2.343 235 V HA -0.307 3.813 4.120 0.000 0.000 0.247 235 V C 2.350 178.517 176.094 0.121 0.000 1.051 235 V CA 2.474 64.864 62.300 0.150 0.000 1.036 235 V CB -0.854 31.017 31.823 0.080 0.000 0.654 235 V HN 0.581 nan 8.190 nan 0.000 0.451 236 S N -1.040 114.731 115.700 0.118 0.000 2.383 236 S HA -0.289 4.182 4.470 0.000 0.000 0.227 236 S C 1.711 176.385 174.600 0.124 0.000 1.026 236 S CA 1.490 59.743 58.200 0.088 0.000 0.981 236 S CB -0.880 62.364 63.200 0.073 0.000 0.818 236 S HN 0.731 nan 8.310 nan 0.000 0.472 237 W N 2.216 123.553 121.300 0.061 0.000 2.358 237 W HA 0.081 4.741 4.660 0.000 0.000 0.303 237 W C 1.768 178.298 176.519 0.020 0.000 1.208 237 W CA 1.120 58.510 57.345 0.076 0.000 1.274 237 W CB -0.360 29.231 29.460 0.218 0.000 1.138 237 W HN 0.253 nan 8.180 nan 0.000 0.515 238 I N 0.825 121.425 120.570 0.049 0.000 2.179 238 I HA -0.343 3.827 4.170 0.000 0.000 0.242 238 I C 2.417 178.315 176.117 -0.364 0.000 1.088 238 I CA 1.730 62.888 61.300 -0.237 0.000 1.357 238 I CB -0.617 37.390 38.000 0.012 0.000 1.051 238 I HN -0.075 nan 8.210 nan 0.000 0.409 239 K N 0.382 120.659 120.400 -0.206 0.000 2.057 239 K HA -0.209 4.111 4.320 0.000 0.000 0.207 239 K C 2.174 178.620 176.600 -0.258 0.000 1.049 239 K CA 1.399 57.559 56.287 -0.212 0.000 0.931 239 K CB -0.194 32.241 32.500 -0.109 0.000 0.714 239 K HN 0.406 nan 8.250 nan 0.000 0.440 240 Q N -0.119 119.537 119.800 -0.240 0.000 2.119 240 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 240 Q C 2.015 177.815 176.000 -0.333 0.000 0.972 240 Q CA 1.594 57.261 55.803 -0.228 0.000 0.847 240 Q CB -0.027 28.620 28.738 -0.151 0.000 0.903 240 Q HN 0.296 nan 8.270 nan 0.000 0.433 241 T N 1.133 115.357 114.554 -0.550 0.000 2.812 241 T HA -0.047 4.303 4.350 0.000 0.000 0.264 241 T C 1.884 176.247 174.700 -0.562 0.000 1.042 241 T CA 0.753 62.484 62.100 -0.615 0.000 1.140 241 T CB -0.100 68.147 68.868 -1.034 0.000 0.870 241 T HN 0.180 nan 8.240 nan 0.000 0.445 242 I N 1.460 121.583 120.570 -0.744 0.000 2.226 242 I HA -0.181 3.989 4.170 0.000 0.000 0.245 242 I C 2.902 178.801 176.117 -0.364 0.000 1.100 242 I CA 1.123 61.889 61.300 -0.890 0.000 1.374 242 I CB -0.444 36.942 38.000 -1.025 0.000 1.057 242 I HN 0.189 nan 8.210 nan 0.000 0.413 243 A N -0.335 122.323 122.820 -0.270 0.000 2.019 243 A HA -0.153 4.167 4.320 0.000 0.000 0.219 243 A C 2.289 179.825 177.584 -0.081 0.000 1.164 243 A CA 1.944 53.901 52.037 -0.135 0.000 0.644 243 A CB -0.430 18.499 19.000 -0.119 0.000 0.805 243 A HN 0.403 nan 8.150 nan 0.000 0.449 244 S N -0.204 115.435 115.700 -0.101 0.000 2.556 244 S HA 0.159 4.629 4.470 0.000 0.000 0.216 244 S C 0.495 175.097 174.600 0.003 0.000 0.970 244 S CA -0.439 57.731 58.200 -0.049 0.000 0.912 244 S CB -0.087 63.071 63.200 -0.069 0.000 0.790 244 S HN 0.581 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.156 53.050 0.177 0.000 0.885 245 N CB 0.000 38.672 38.487 0.309 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667