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 2r3u_1_B DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRXXXXXXX XXXXXXXLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KXXDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD G 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.290 176.300 -0.017 0.000 1.140 42 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 42 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 43 T N 1.890 116.431 114.554 -0.021 0.000 2.795 43 T HA 0.623 4.973 4.350 0.001 0.000 0.282 43 T C -2.342 172.337 174.700 -0.035 0.000 0.980 43 T CA -0.959 61.125 62.100 -0.027 0.000 1.012 43 T CB 0.776 69.627 68.868 -0.029 0.000 0.936 43 T HN 0.325 nan 8.240 nan 0.000 0.457 44 P HA 0.410 nan 4.420 nan 0.000 0.271 44 P C -0.798 176.459 177.300 -0.071 0.000 1.216 44 P CA -0.522 62.551 63.100 -0.045 0.000 0.776 44 P CB 0.369 32.047 31.700 -0.036 0.000 0.881 45 A N 2.095 124.863 122.820 -0.086 0.000 2.524 45 A HA 0.451 4.771 4.320 0.001 0.000 0.250 45 A C 0.448 177.911 177.584 -0.203 0.000 1.078 45 A CA 0.432 52.381 52.037 -0.146 0.000 0.761 45 A CB -0.298 18.623 19.000 -0.132 0.000 1.012 45 A HN 0.492 nan 8.150 nan 0.000 0.500 46 S N 1.234 116.752 115.700 -0.303 0.000 2.570 46 S HA 0.609 5.079 4.470 0.001 0.000 0.270 46 S C -0.771 173.541 174.600 -0.480 0.000 1.149 46 S CA -0.467 57.546 58.200 -0.312 0.000 0.837 46 S CB 0.736 63.859 63.200 -0.130 0.000 1.124 46 S HN 0.550 nan 8.310 nan 0.000 0.465 47 Y N 2.186 122.488 120.300 0.003 0.000 2.612 47 Y HA 0.361 4.911 4.550 0.001 0.000 0.250 47 Y C 2.083 177.985 175.900 0.003 0.000 1.175 47 Y CA -0.412 57.690 58.100 0.003 0.000 1.205 47 Y CB 0.274 38.736 38.460 0.004 0.000 1.201 47 Y HN 0.731 nan 8.280 nan 0.000 0.532 48 N N 1.083 119.826 118.700 0.071 0.000 2.258 48 N HA -0.199 4.542 4.740 0.001 0.000 0.187 48 N C 1.797 177.337 175.510 0.049 0.000 1.012 48 N CA 1.072 54.154 53.050 0.053 0.000 0.870 48 N CB 0.047 38.546 38.487 0.020 0.000 0.977 48 N HN 0.450 nan 8.380 nan 0.000 0.434 49 L N 1.427 122.679 121.223 0.047 0.000 1.994 49 L HA -0.052 4.289 4.340 0.001 0.000 0.208 49 L C 2.492 179.390 176.870 0.048 0.000 1.071 49 L CA 2.025 56.888 54.840 0.039 0.000 0.745 49 L CB -0.987 41.092 42.059 0.034 0.000 0.892 49 L HN 0.174 nan 8.230 nan 0.000 0.431 50 A N -1.179 121.686 122.820 0.074 0.000 1.940 50 A HA -0.168 4.153 4.320 0.001 0.000 0.219 50 A C 2.206 179.814 177.584 0.042 0.000 1.176 50 A CA 2.102 54.173 52.037 0.057 0.000 0.631 50 A CB -1.117 17.927 19.000 0.073 0.000 0.814 50 A HN 0.357 nan 8.150 nan 0.000 0.446 51 V N 0.053 120.000 119.914 0.054 0.000 2.244 51 V HA -0.272 3.848 4.120 0.001 0.000 0.244 51 V C 2.538 178.650 176.094 0.030 0.000 1.042 51 V CA 2.145 64.470 62.300 0.042 0.000 1.006 51 V CB -0.932 30.921 31.823 0.050 0.000 0.641 51 V HN 0.542 nan 8.190 nan 0.000 0.446 52 R N -0.098 120.420 120.500 0.029 0.000 2.139 52 R HA -0.194 4.146 4.340 0.001 0.000 0.243 52 R C 2.485 178.796 176.300 0.018 0.000 1.145 52 R CA 1.645 57.759 56.100 0.022 0.000 0.976 52 R CB -0.406 29.905 30.300 0.019 0.000 0.866 52 R HN 0.509 nan 8.270 nan 0.000 0.449 53 R N -0.221 120.289 120.500 0.017 0.000 2.073 53 R HA 0.006 4.346 4.340 0.001 0.000 0.229 53 R C 2.136 178.440 176.300 0.006 0.000 1.120 53 R CA 1.373 57.479 56.100 0.010 0.000 0.967 53 R CB -0.039 30.265 30.300 0.006 0.000 0.862 53 R HN 0.192 nan 8.270 nan 0.000 0.436 54 A N 0.276 123.100 122.820 0.007 0.000 2.035 54 A HA 0.264 4.584 4.320 0.001 0.000 0.208 54 A C 2.143 179.734 177.584 0.011 0.000 1.206 54 A CA 0.618 52.658 52.037 0.004 0.000 0.773 54 A CB -0.124 18.874 19.000 -0.004 0.000 0.878 54 A HN 0.289 nan 8.150 nan 0.000 0.469 55 A N 1.022 123.852 122.820 0.017 0.000 1.908 55 A HA -0.060 4.260 4.320 0.001 0.000 0.218 55 A C 0.078 177.676 177.584 0.024 0.000 1.181 55 A CA 2.040 54.090 52.037 0.021 0.000 0.627 55 A CB -1.685 17.330 19.000 0.025 0.000 0.818 55 A HN 0.416 nan 8.150 nan 0.000 0.445 56 P HA -0.110 nan 4.420 nan 0.000 0.218 56 P C 1.364 178.683 177.300 0.032 0.000 1.148 56 P CA 1.760 64.878 63.100 0.030 0.000 0.822 56 P CB -0.052 31.664 31.700 0.027 0.000 0.784 57 A N -1.313 121.522 122.820 0.024 0.000 2.238 57 A HA 0.086 4.406 4.320 0.001 0.000 0.208 57 A C 0.768 178.365 177.584 0.023 0.000 1.177 57 A CA 0.432 52.482 52.037 0.022 0.000 0.804 57 A CB -0.551 18.457 19.000 0.014 0.000 0.823 57 A HN 0.028 nan 8.150 nan 0.000 0.482 58 V N 1.545 121.474 119.914 0.024 0.000 2.370 58 V HA 0.401 4.521 4.120 0.001 0.000 0.279 58 V C 0.277 176.386 176.094 0.025 0.000 1.029 58 V CA -0.439 61.873 62.300 0.020 0.000 0.870 58 V CB 1.052 32.884 31.823 0.015 0.000 0.984 58 V HN 0.337 nan 8.190 nan 0.000 0.451 59 V N 2.716 122.642 119.914 0.020 0.000 3.093 59 V HA 0.619 4.739 4.120 0.001 0.000 0.320 59 V C -0.132 175.954 176.094 -0.014 0.000 1.093 59 V CA -0.939 61.378 62.300 0.028 0.000 1.016 59 V CB 1.813 33.666 31.823 0.049 0.000 1.096 59 V HN 0.831 nan 8.190 nan 0.000 0.452 60 N N 0.876 119.570 118.700 -0.010 0.000 2.425 60 N HA 0.573 5.313 4.740 0.001 0.000 0.268 60 N C -1.130 174.227 175.510 -0.255 0.000 0.991 60 N CA -0.576 52.382 53.050 -0.154 0.000 0.931 60 N CB 2.000 40.465 38.487 -0.037 0.000 1.130 60 N HN 0.589 nan 8.380 nan 0.000 0.493 61 V N 3.331 123.006 119.914 -0.399 0.000 2.427 61 V HA 0.442 4.562 4.120 0.001 0.000 0.286 61 V C -0.780 175.035 176.094 -0.465 0.000 1.034 61 V CA -0.283 61.849 62.300 -0.280 0.000 0.893 61 V CB 0.008 31.735 31.823 -0.158 0.000 0.982 61 V HN 0.581 nan 8.190 nan 0.000 0.452 62 Y N 2.609 122.914 120.300 0.009 0.000 2.677 62 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 62 Y C 0.052 175.956 175.900 0.008 0.000 1.154 62 Y CA -1.253 56.852 58.100 0.008 0.000 1.070 62 Y CB 1.801 40.267 38.460 0.011 0.000 1.294 62 Y HN 0.772 nan 8.280 nan 0.000 0.475 63 N N -0.534 118.284 118.700 0.196 0.000 2.697 63 N HA 0.781 5.521 4.740 0.001 0.000 0.272 63 N C -1.551 174.005 175.510 0.077 0.000 1.381 63 N CA -0.951 52.162 53.050 0.105 0.000 0.797 63 N CB 2.267 40.795 38.487 0.067 0.000 1.523 63 N HN 0.634 nan 8.380 nan 0.000 0.518 80 G N 0.952 109.637 108.800 -0.191 0.000 2.829 80 G HA2 0.841 4.801 3.960 0.001 0.000 0.173 80 G HA3 0.841 4.801 3.960 0.001 0.000 0.173 80 G C -0.511 174.274 174.900 -0.191 0.000 1.476 80 G CA -0.124 44.874 45.100 -0.171 0.000 1.072 80 G HN 0.605 nan 8.290 nan 0.000 0.577 81 S N -2.703 112.914 115.700 -0.139 0.000 2.697 81 S HA 0.823 5.293 4.470 0.001 0.000 0.289 81 S C -0.267 174.288 174.600 -0.074 0.000 1.149 81 S CA 0.006 58.142 58.200 -0.107 0.000 0.850 81 S CB 1.934 65.094 63.200 -0.067 0.000 1.151 81 S HN 1.212 nan 8.310 nan 0.000 0.491 82 G N -0.233 108.541 108.800 -0.044 0.000 2.677 82 G HA2 0.602 4.563 3.960 0.001 0.000 0.291 82 G HA3 0.602 4.563 3.960 0.001 0.000 0.291 82 G C -2.126 172.774 174.900 -0.000 0.000 1.435 82 G CA -0.448 44.639 45.100 -0.020 0.000 0.826 82 G HN 0.639 nan 8.290 nan 0.000 0.491 83 V N 1.120 121.041 119.914 0.011 0.000 2.483 83 V HA 0.355 4.475 4.120 0.001 0.000 0.297 83 V C 0.093 176.202 176.094 0.025 0.000 1.027 83 V CA -0.532 61.779 62.300 0.019 0.000 0.855 83 V CB 1.671 33.508 31.823 0.025 0.000 0.995 83 V HN 0.678 nan 8.190 nan 0.000 0.424 84 I N 6.201 126.783 120.570 0.021 0.000 2.349 84 I HA 0.019 4.189 4.170 0.001 0.000 0.302 84 I C 1.597 177.732 176.117 0.030 0.000 1.180 84 I CA -0.131 61.180 61.300 0.019 0.000 1.405 84 I CB 0.499 38.502 38.000 0.005 0.000 1.474 84 I HN 0.668 nan 8.210 nan 0.000 0.632 85 M N 2.872 122.502 119.600 0.050 0.000 2.082 85 M HA -0.137 4.343 4.480 0.001 0.000 0.258 85 M C 0.773 177.104 176.300 0.051 0.000 1.069 85 M CA 1.736 57.067 55.300 0.053 0.000 1.102 85 M CB -0.969 31.671 32.600 0.067 0.000 1.336 85 M HN 0.594 nan 8.290 nan 0.000 0.404 86 D N -2.117 118.329 120.400 0.076 0.000 2.583 86 D HA 0.121 4.762 4.640 0.001 0.000 0.248 86 D C 0.335 176.668 176.300 0.055 0.000 1.209 86 D CA -0.433 53.607 54.000 0.067 0.000 0.848 86 D CB 1.346 42.196 40.800 0.084 0.000 1.431 86 D HN -0.141 nan 8.370 nan 0.000 0.436 87 Q N 0.758 120.578 119.800 0.033 0.000 2.103 87 Q HA -0.232 4.108 4.340 0.001 0.000 0.213 87 Q C 1.844 177.835 176.000 -0.016 0.000 1.008 87 Q CA 1.962 57.770 55.803 0.007 0.000 0.879 87 Q CB -0.418 28.328 28.738 0.012 0.000 0.946 87 Q HN 0.580 nan 8.270 nan 0.000 0.413 88 R N -1.044 119.470 120.500 0.023 0.000 2.316 88 R HA -0.136 4.205 4.340 0.001 0.000 0.232 88 R C 1.334 177.514 176.300 -0.199 0.000 1.137 88 R CA 0.794 56.876 56.100 -0.031 0.000 1.012 88 R CB -0.216 30.148 30.300 0.107 0.000 0.859 88 R HN 0.531 nan 8.270 nan 0.000 0.474 89 G N -1.097 107.594 108.800 -0.182 0.000 2.143 89 G HA2 -0.258 3.703 3.960 0.001 0.000 0.175 89 G HA3 -0.258 3.703 3.960 0.001 0.000 0.175 89 G C -0.404 174.302 174.900 -0.324 0.000 1.004 89 G CA -0.658 44.269 45.100 -0.288 0.000 0.671 89 G HN 0.282 nan 8.290 nan 0.000 0.512 90 Y N 0.280 120.545 120.300 -0.059 0.000 2.393 90 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 90 Y C 1.135 177.014 175.900 -0.034 0.000 1.029 90 Y CA -0.240 57.835 58.100 -0.041 0.000 1.239 90 Y CB 0.697 39.141 38.460 -0.027 0.000 1.170 90 Y HN 0.131 nan 8.280 nan 0.000 0.515 91 I N 5.497 126.124 120.570 0.094 0.000 2.406 91 I HA 0.331 4.501 4.170 0.001 0.000 0.290 91 I C -0.399 175.753 176.117 0.059 0.000 0.999 91 I CA -0.566 60.765 61.300 0.052 0.000 1.124 91 I CB 1.368 39.372 38.000 0.007 0.000 1.289 91 I HN 0.470 nan 8.210 nan 0.000 0.441 92 I N 4.666 125.266 120.570 0.049 0.000 2.577 92 I HA 0.473 4.644 4.170 0.001 0.000 0.300 92 I C 0.343 176.470 176.117 0.017 0.000 0.990 92 I CA 0.041 61.364 61.300 0.038 0.000 1.283 92 I CB 1.947 39.972 38.000 0.042 0.000 1.411 92 I HN 0.576 nan 8.210 nan 0.000 0.515 93 T N 3.198 117.755 114.554 0.005 0.000 2.700 93 T HA 0.251 4.602 4.350 0.001 0.000 0.307 93 T C -1.277 173.404 174.700 -0.031 0.000 1.580 93 T CA -0.774 61.312 62.100 -0.023 0.000 0.992 93 T CB 1.048 69.888 68.868 -0.048 0.000 1.577 93 T HN 0.655 nan 8.240 nan 0.000 0.496 94 N N 1.417 120.067 118.700 -0.083 0.000 2.529 94 N HA 0.280 5.020 4.740 0.001 0.000 0.278 94 N C 1.113 176.553 175.510 -0.117 0.000 1.146 94 N CA -0.532 52.468 53.050 -0.082 0.000 0.980 94 N CB 1.206 39.590 38.487 -0.173 0.000 1.124 94 N HN 0.599 nan 8.380 nan 0.000 0.458 95 K N 1.606 122.001 120.400 -0.009 0.000 2.152 95 K HA -0.214 4.106 4.320 0.001 0.000 0.206 95 K C 1.676 178.279 176.600 0.006 0.000 1.048 95 K CA 1.281 57.571 56.287 0.006 0.000 0.933 95 K CB -0.024 32.501 32.500 0.041 0.000 0.721 95 K HN 0.708 nan 8.250 nan 0.000 0.447 96 H N -1.120 117.949 119.070 -0.001 0.000 2.529 96 H HA 0.012 4.568 4.556 0.001 0.000 0.277 96 H C 1.715 177.035 175.328 -0.014 0.000 0.999 96 H CA 0.704 56.747 56.048 -0.009 0.000 1.256 96 H CB -0.146 29.608 29.762 -0.013 0.000 1.402 96 H HN 0.027 nan 8.280 nan 0.000 0.566 97 V N 2.082 121.678 119.914 -0.530 0.000 2.379 97 V HA -0.203 3.918 4.120 0.001 0.000 0.245 97 V C 2.347 178.353 176.094 -0.147 0.000 1.044 97 V CA 1.866 63.946 62.300 -0.366 0.000 1.036 97 V CB -0.352 31.264 31.823 -0.346 0.000 0.664 97 V HN 0.536 nan 8.190 nan 0.000 0.453 98 I N -3.114 117.394 120.570 -0.103 0.000 4.018 98 I HA 0.273 4.443 4.170 0.001 0.000 0.337 98 I C 0.739 176.848 176.117 -0.014 0.000 1.327 98 I CA -0.412 60.862 61.300 -0.043 0.000 1.100 98 I CB -0.802 37.179 38.000 -0.032 0.000 1.025 98 I HN 0.015 nan 8.210 nan 0.000 0.396 99 N N 3.958 122.654 118.700 -0.006 0.000 2.356 99 N HA -0.120 4.621 4.740 0.001 0.000 0.252 99 N C -0.130 175.389 175.510 0.015 0.000 1.241 99 N CA 1.491 54.550 53.050 0.015 0.000 0.861 99 N CB 0.239 38.747 38.487 0.036 0.000 1.075 99 N HN 0.495 nan 8.380 nan 0.000 0.461 100 D N -0.476 119.933 120.400 0.015 0.000 2.706 100 D HA -0.229 4.411 4.640 0.001 0.000 0.230 100 D C -0.441 175.868 176.300 0.016 0.000 1.184 100 D CA 0.494 54.503 54.000 0.015 0.000 0.628 100 D CB -1.561 39.249 40.800 0.016 0.000 1.019 100 D HN 0.470 nan 8.370 nan 0.000 0.415 101 A N -0.306 122.523 122.820 0.015 0.000 2.269 101 A HA 0.469 4.789 4.320 0.001 0.000 0.319 101 A C 0.752 178.347 177.584 0.020 0.000 1.110 101 A CA -0.461 51.587 52.037 0.018 0.000 0.847 101 A CB 1.327 20.337 19.000 0.016 0.000 1.161 101 A HN 0.093 nan 8.150 nan 0.000 0.497 102 D N -0.255 120.159 120.400 0.024 0.000 2.306 102 D HA 0.047 4.687 4.640 0.001 0.000 0.282 102 D C 0.293 176.608 176.300 0.025 0.000 1.195 102 D CA 0.281 54.295 54.000 0.022 0.000 0.955 102 D CB -0.265 40.548 40.800 0.022 0.000 0.921 102 D HN 0.654 nan 8.370 nan 0.000 0.269 103 Q N 1.012 120.829 119.800 0.029 0.000 2.307 103 Q HA 0.275 4.615 4.340 0.001 0.000 0.259 103 Q C -0.627 175.401 176.000 0.045 0.000 0.998 103 Q CA -0.125 55.697 55.803 0.033 0.000 0.923 103 Q CB 0.330 29.085 28.738 0.029 0.000 1.196 103 Q HN 0.234 nan 8.270 nan 0.000 0.416 104 I N 5.639 126.236 120.570 0.045 0.000 2.379 104 I HA 0.147 4.318 4.170 0.001 0.000 0.290 104 I C -0.110 176.055 176.117 0.080 0.000 1.063 104 I CA -0.360 60.974 61.300 0.057 0.000 1.351 104 I CB 0.462 38.484 38.000 0.037 0.000 1.410 104 I HN 0.531 nan 8.210 nan 0.000 0.505 105 I N 7.340 127.982 120.570 0.119 0.000 2.437 105 I HA 0.414 4.585 4.170 0.001 0.000 0.298 105 I C -0.048 176.187 176.117 0.197 0.000 0.984 105 I CA -0.686 60.703 61.300 0.149 0.000 1.214 105 I CB 1.924 40.012 38.000 0.147 0.000 1.365 105 I HN 0.156 nan 8.210 nan 0.000 0.469 106 V N 4.872 124.903 119.914 0.195 0.000 2.525 106 V HA 0.636 4.756 4.120 0.001 0.000 0.299 106 V C -0.078 176.153 176.094 0.228 0.000 1.034 106 V CA -0.610 61.808 62.300 0.196 0.000 0.863 106 V CB 1.842 33.757 31.823 0.154 0.000 0.999 106 V HN 0.875 nan 8.190 nan 0.000 0.423 107 A N 6.685 129.639 122.820 0.223 0.000 2.287 107 A HA 0.836 5.156 4.320 0.001 0.000 0.317 107 A C -0.524 177.149 177.584 0.149 0.000 1.220 107 A CA -0.485 51.660 52.037 0.180 0.000 0.835 107 A CB 0.609 19.746 19.000 0.227 0.000 1.180 107 A HN 0.780 nan 8.150 nan 0.000 0.500 108 L N 1.363 122.669 121.223 0.139 0.000 2.468 108 L HA 0.218 4.558 4.340 0.001 0.000 0.254 108 L C 1.121 178.041 176.870 0.082 0.000 1.171 108 L CA -0.840 54.073 54.840 0.122 0.000 0.809 108 L CB 0.496 42.651 42.059 0.159 0.000 1.155 108 L HN 0.711 nan 8.230 nan 0.000 0.473 109 Q N 0.913 120.753 119.800 0.068 0.000 2.369 109 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 109 Q C 0.956 176.982 176.000 0.043 0.000 0.963 109 Q CA 0.903 56.737 55.803 0.053 0.000 0.894 109 Q CB -0.359 28.405 28.738 0.045 0.000 0.965 109 Q HN 0.737 nan 8.270 nan 0.000 0.475 110 D N -1.554 118.873 120.400 0.045 0.000 2.328 110 D HA 0.140 4.780 4.640 0.001 0.000 0.226 110 D C 1.059 177.369 176.300 0.016 0.000 1.066 110 D CA 0.657 54.676 54.000 0.032 0.000 0.861 110 D CB -0.036 40.788 40.800 0.039 0.000 0.912 110 D HN 0.182 nan 8.370 nan 0.000 0.521 111 G N 0.015 108.824 108.800 0.014 0.000 2.176 111 G HA2 -0.339 3.621 3.960 0.001 0.000 0.253 111 G HA3 -0.339 3.621 3.960 0.001 0.000 0.253 111 G C 0.367 175.232 174.900 -0.059 0.000 0.979 111 G CA -0.109 44.983 45.100 -0.013 0.000 0.641 111 G HN 0.448 nan 8.290 nan 0.000 0.530 112 R N -0.294 120.164 120.500 -0.070 0.000 2.539 112 R HA 0.530 4.870 4.340 0.001 0.000 0.275 112 R C -0.217 175.897 176.300 -0.311 0.000 1.077 112 R CA 0.001 55.963 56.100 -0.231 0.000 1.097 112 R CB 1.311 31.488 30.300 -0.205 0.000 1.018 112 R HN 0.137 nan 8.270 nan 0.000 0.483 113 V N 3.934 123.519 119.914 -0.549 0.000 2.638 113 V HA 0.512 4.632 4.120 0.001 0.000 0.306 113 V C -0.896 174.855 176.094 -0.572 0.000 1.052 113 V CA -0.748 61.330 62.300 -0.369 0.000 0.885 113 V CB 1.432 33.145 31.823 -0.183 0.000 0.999 113 V HN 0.551 nan 8.190 nan 0.000 0.424 114 F N 0.866 120.827 119.950 0.018 0.000 2.603 114 F HA 0.567 5.094 4.527 0.000 0.000 0.317 114 F C 0.151 175.958 175.800 0.012 0.000 1.066 114 F CA -0.807 57.197 58.000 0.007 0.000 0.941 114 F CB 1.745 40.743 39.000 -0.003 0.000 1.291 114 F HN 0.512 nan 8.300 nan 0.000 0.472 115 E N 1.281 121.610 120.200 0.215 0.000 2.266 115 E HA 0.719 5.069 4.350 0.001 0.000 0.277 115 E C -1.377 175.282 176.600 0.098 0.000 1.018 115 E CA -0.600 55.871 56.400 0.119 0.000 0.840 115 E CB 1.491 31.238 29.700 0.077 0.000 1.082 115 E HN 0.754 nan 8.360 nan 0.000 0.395 116 A N 4.176 127.034 122.820 0.063 0.000 2.401 116 A HA 0.557 4.877 4.320 0.001 0.000 0.310 116 A C -1.494 176.097 177.584 0.012 0.000 1.075 116 A CA -0.796 51.254 52.037 0.021 0.000 0.746 116 A CB 1.030 20.041 19.000 0.018 0.000 1.277 116 A HN 0.477 nan 8.150 nan 0.000 0.425 117 L N 1.841 123.060 121.223 -0.007 0.000 2.325 117 L HA 0.379 4.719 4.340 0.001 0.000 0.278 117 L C 0.148 177.022 176.870 0.007 0.000 1.023 117 L CA -0.693 54.147 54.840 0.001 0.000 0.811 117 L CB 1.348 43.405 42.059 -0.004 0.000 1.249 117 L HN 0.677 nan 8.230 nan 0.000 0.431 118 L N 4.761 125.993 121.223 0.015 0.000 2.454 118 L HA 0.068 4.408 4.340 0.001 0.000 0.284 118 L C 1.155 178.043 176.870 0.031 0.000 1.139 118 L CA 0.216 55.069 54.840 0.021 0.000 0.911 118 L CB 0.947 43.016 42.059 0.017 0.000 1.262 118 L HN 0.630 nan 8.230 nan 0.000 0.453 119 V N 3.374 123.319 119.914 0.051 0.000 3.541 119 V HA 0.372 4.492 4.120 0.001 0.000 0.272 119 V C 0.714 176.841 176.094 0.055 0.000 1.215 119 V CA 0.752 63.096 62.300 0.072 0.000 1.176 119 V CB -0.972 30.944 31.823 0.154 0.000 0.854 119 V HN 1.000 nan 8.190 nan 0.000 0.496 120 G N -0.080 108.742 108.800 0.038 0.000 2.653 120 G HA2 0.313 4.273 3.960 0.001 0.000 0.656 120 G HA3 0.313 4.273 3.960 0.001 0.000 0.656 120 G C -0.587 174.325 174.900 0.018 0.000 1.419 120 G CA -0.241 44.874 45.100 0.024 0.000 0.862 120 G HN 1.433 nan 8.290 nan 0.000 0.639 121 S N -0.130 115.577 115.700 0.011 0.000 2.689 121 S HA 0.862 5.333 4.470 0.001 0.000 0.306 121 S C -0.948 173.653 174.600 0.003 0.000 1.104 121 S CA -0.438 57.767 58.200 0.009 0.000 0.973 121 S CB 2.774 65.979 63.200 0.010 0.000 1.121 121 S HN 1.147 nan 8.310 nan 0.000 0.523 122 D N -0.497 119.903 120.400 0.001 0.000 2.473 122 D HA 0.465 5.105 4.640 0.001 0.000 0.253 122 D C 0.467 176.764 176.300 -0.005 0.000 1.233 122 D CA -0.486 53.510 54.000 -0.007 0.000 0.908 122 D CB 1.481 42.273 40.800 -0.014 0.000 1.170 122 D HN 0.320 nan 8.370 nan 0.000 0.558 123 S N 2.348 118.044 115.700 -0.006 0.000 2.400 123 S HA -0.117 4.353 4.470 0.001 0.000 0.232 123 S C 1.799 176.387 174.600 -0.020 0.000 1.025 123 S CA 0.703 58.899 58.200 -0.006 0.000 0.993 123 S CB -0.109 63.086 63.200 -0.008 0.000 0.808 123 S HN 0.600 nan 8.310 nan 0.000 0.478 124 L N 1.260 122.463 121.223 -0.032 0.000 2.551 124 L HA -0.007 4.333 4.340 0.001 0.000 0.228 124 L C 2.037 178.864 176.870 -0.071 0.000 1.153 124 L CA 1.230 56.039 54.840 -0.051 0.000 0.851 124 L CB -0.364 41.663 42.059 -0.053 0.000 0.959 124 L HN 0.464 nan 8.230 nan 0.000 0.451 125 T N -7.207 107.315 114.554 -0.054 0.000 3.087 125 T HA 0.115 4.466 4.350 0.001 0.000 0.283 125 T C 0.533 175.226 174.700 -0.013 0.000 0.956 125 T CA 0.126 62.186 62.100 -0.066 0.000 0.894 125 T CB 0.071 68.902 68.868 -0.062 0.000 1.160 125 T HN 0.108 nan 8.240 nan 0.000 0.532 126 D N 0.584 120.992 120.400 0.014 0.000 2.689 126 D HA -0.143 4.498 4.640 0.001 0.000 0.237 126 D C -0.649 175.696 176.300 0.075 0.000 1.148 126 D CA 0.588 54.629 54.000 0.069 0.000 0.656 126 D CB -1.747 39.124 40.800 0.118 0.000 1.050 126 D HN 0.679 nan 8.370 nan 0.000 0.426 127 L N -0.566 120.678 121.223 0.036 0.000 2.354 127 L HA 0.919 5.260 4.340 0.001 0.000 0.264 127 L C 0.215 177.094 176.870 0.014 0.000 1.008 127 L CA -0.636 54.220 54.840 0.027 0.000 0.819 127 L CB 2.003 44.074 42.059 0.020 0.000 1.339 127 L HN 0.161 nan 8.230 nan 0.000 0.420 128 A N 1.716 124.542 122.820 0.010 0.000 2.515 128 A HA 0.882 5.202 4.320 0.001 0.000 0.296 128 A C -1.503 176.094 177.584 0.021 0.000 1.094 128 A CA -0.522 51.521 52.037 0.010 0.000 0.718 128 A CB 2.127 21.127 19.000 -0.000 0.000 1.307 128 A HN 0.327 nan 8.150 nan 0.000 0.408 129 V N 1.781 121.717 119.914 0.036 0.000 2.588 129 V HA 0.537 4.657 4.120 0.001 0.000 0.304 129 V C -0.506 175.638 176.094 0.083 0.000 1.042 129 V CA -0.293 62.049 62.300 0.070 0.000 0.877 129 V CB 1.355 33.228 31.823 0.084 0.000 0.996 129 V HN 0.768 nan 8.190 nan 0.000 0.425 130 L N 3.362 124.633 121.223 0.079 0.000 2.319 130 L HA 0.760 5.100 4.340 0.001 0.000 0.267 130 L C -0.556 176.308 176.870 -0.009 0.000 1.011 130 L CA -0.957 53.904 54.840 0.036 0.000 0.818 130 L CB 2.116 44.180 42.059 0.008 0.000 1.316 130 L HN 0.490 nan 8.230 nan 0.000 0.432 131 K N 2.363 122.710 120.400 -0.088 0.000 2.378 131 K HA 0.731 5.052 4.320 0.001 0.000 0.252 131 K C -1.279 175.196 176.600 -0.209 0.000 0.931 131 K CA -0.384 55.747 56.287 -0.259 0.000 0.794 131 K CB 1.632 33.955 32.500 -0.296 0.000 1.181 131 K HN 0.568 nan 8.250 nan 0.000 0.425 132 I N -0.057 120.342 120.570 -0.286 0.000 2.647 132 I HA 0.572 4.742 4.170 0.001 0.000 0.295 132 I C -1.223 174.697 176.117 -0.328 0.000 1.078 132 I CA -0.957 60.177 61.300 -0.277 0.000 1.048 132 I CB 2.481 40.250 38.000 -0.385 0.000 1.239 132 I HN 0.435 nan 8.210 nan 0.000 0.421 133 N N 4.542 123.103 118.700 -0.231 0.000 2.589 133 N HA 0.625 5.365 4.740 0.001 0.000 0.232 133 N C -0.588 174.820 175.510 -0.169 0.000 1.015 133 N CA -0.266 52.675 53.050 -0.180 0.000 0.931 133 N CB 1.736 40.172 38.487 -0.086 0.000 1.150 133 N HN 0.830 nan 8.380 nan 0.000 0.512 134 A N 0.658 123.310 122.820 -0.280 0.000 2.303 134 A HA 0.441 4.761 4.320 0.001 0.000 0.317 134 A C 1.347 178.919 177.584 -0.020 0.000 1.149 134 A CA -0.550 51.380 52.037 -0.177 0.000 0.822 134 A CB 0.423 19.170 19.000 -0.423 0.000 1.131 134 A HN 0.618 nan 8.150 nan 0.000 0.493 135 T N 0.459 115.062 114.554 0.082 0.000 2.939 135 T HA 0.228 4.579 4.350 0.001 0.000 0.254 135 T C 1.246 175.972 174.700 0.043 0.000 1.041 135 T CA 0.856 62.987 62.100 0.051 0.000 1.142 135 T CB -0.645 68.262 68.868 0.064 0.000 0.874 135 T HN 0.960 nan 8.240 nan 0.000 0.452 136 G N 0.805 109.649 108.800 0.073 0.000 2.486 136 G HA2 0.496 4.456 3.960 0.001 0.000 0.272 136 G HA3 0.496 4.456 3.960 0.001 0.000 0.272 136 G C 0.261 175.181 174.900 0.034 0.000 1.426 136 G CA -0.405 44.730 45.100 0.057 0.000 1.058 136 G HN 0.643 nan 8.290 nan 0.000 0.531 137 G N -1.394 107.426 108.800 0.033 0.000 2.400 137 G HA2 0.526 4.486 3.960 0.001 0.000 0.301 137 G HA3 0.526 4.486 3.960 0.001 0.000 0.301 137 G C -0.598 174.315 174.900 0.021 0.000 1.154 137 G CA -0.595 44.515 45.100 0.018 0.000 0.852 137 G HN 0.455 nan 8.290 nan 0.000 0.511 138 L N 2.556 123.779 121.223 -0.000 0.000 2.331 138 L HA 0.480 4.821 4.340 0.001 0.000 0.275 138 L C -1.832 175.042 176.870 0.008 0.000 1.022 138 L CA -1.963 52.876 54.840 -0.003 0.000 0.812 138 L CB 2.679 44.707 42.059 -0.053 0.000 1.257 138 L HN 0.369 nan 8.230 nan 0.000 0.435 139 P HA 0.241 nan 4.420 nan 0.000 0.290 139 P C -1.085 176.222 177.300 0.012 0.000 1.276 139 P CA -0.314 62.798 63.100 0.019 0.000 0.808 139 P CB 1.432 33.149 31.700 0.028 0.000 0.966 140 T N 0.141 114.700 114.554 0.009 0.000 2.908 140 T HA 0.494 4.844 4.350 0.001 0.000 0.290 140 T C 0.061 174.762 174.700 0.003 0.000 1.034 140 T CA -0.959 61.145 62.100 0.008 0.000 1.010 140 T CB 1.128 70.002 68.868 0.009 0.000 1.068 140 T HN 0.223 nan 8.240 nan 0.000 0.481 141 I N 2.826 123.396 120.570 0.001 0.000 2.496 141 I HA 0.362 4.532 4.170 0.001 0.000 0.285 141 I C -2.396 173.704 176.117 -0.028 0.000 1.080 141 I CA -2.161 59.132 61.300 -0.011 0.000 1.404 141 I CB 0.481 38.476 38.000 -0.008 0.000 1.403 141 I HN 0.491 nan 8.210 nan 0.000 0.539 142 P HA 0.292 nan 4.420 nan 0.000 0.271 142 P C -1.129 176.107 177.300 -0.105 0.000 1.216 142 P CA 0.274 63.339 63.100 -0.058 0.000 0.771 142 P CB 0.319 31.987 31.700 -0.053 0.000 0.864 143 I N 2.674 123.176 120.570 -0.113 0.000 2.500 143 I HA 0.278 4.449 4.170 0.001 0.000 0.286 143 I C -0.250 175.766 176.117 -0.168 0.000 1.063 143 I CA -0.654 60.533 61.300 -0.188 0.000 1.062 143 I CB 1.964 39.897 38.000 -0.112 0.000 1.223 143 I HN 0.198 nan 8.210 nan 0.000 0.435 144 N N 4.939 123.485 118.700 -0.256 0.000 2.558 144 N HA 0.391 5.132 4.740 0.001 0.000 0.242 144 N C 0.525 175.976 175.510 -0.098 0.000 0.979 144 N CA -0.281 52.682 53.050 -0.144 0.000 0.931 144 N CB 1.891 40.304 38.487 -0.122 0.000 1.122 144 N HN 0.743 nan 8.380 nan 0.000 0.508 145 A N 3.794 126.634 122.820 0.034 0.000 2.172 145 A HA -0.011 4.310 4.320 0.001 0.000 0.216 145 A C 1.603 179.284 177.584 0.161 0.000 1.154 145 A CA 0.836 52.988 52.037 0.193 0.000 0.701 145 A CB -0.031 19.056 19.000 0.145 0.000 0.789 145 A HN 0.690 nan 8.150 nan 0.000 0.465 146 R N -0.935 119.616 120.500 0.085 0.000 2.359 146 R HA 0.137 4.478 4.340 0.001 0.000 0.231 146 R C 0.454 176.792 176.300 0.064 0.000 0.913 146 R CA -0.193 55.946 56.100 0.066 0.000 1.075 146 R CB 0.087 30.410 30.300 0.038 0.000 1.087 146 R HN 0.364 nan 8.270 nan 0.000 0.515 147 R N 0.923 121.473 120.500 0.085 0.000 2.297 147 R HA 0.213 4.553 4.340 0.001 0.000 0.308 147 R C -0.812 175.530 176.300 0.069 0.000 1.029 147 R CA -0.230 55.900 56.100 0.050 0.000 0.929 147 R CB 1.143 31.438 30.300 -0.008 0.000 1.046 147 R HN -0.161 nan 8.270 nan 0.000 0.461 148 V N 7.762 127.642 119.914 -0.058 0.000 2.304 148 V HA 0.305 4.426 4.120 0.001 0.000 0.269 148 V C -2.082 173.760 176.094 -0.421 0.000 1.036 148 V CA -2.003 60.191 62.300 -0.178 0.000 0.840 148 V CB 1.101 32.813 31.823 -0.186 0.000 1.036 148 V HN 0.848 nan 8.190 nan 0.000 0.466 149 P HA 0.129 nan 4.420 nan 0.000 0.263 149 P C -0.443 176.722 177.300 -0.224 0.000 1.195 149 P CA 0.421 63.434 63.100 -0.144 0.000 0.762 149 P CB 0.192 31.909 31.700 0.028 0.000 0.799 150 H N 2.255 121.352 119.070 0.046 0.000 2.573 150 H HA 0.356 4.913 4.556 0.000 0.000 0.351 150 H C 0.532 175.876 175.328 0.025 0.000 1.163 150 H CA -0.835 55.233 56.048 0.032 0.000 1.205 150 H CB 1.128 30.906 29.762 0.027 0.000 1.605 150 H HN 0.300 nan 8.280 nan 0.000 0.525 151 I N 1.527 122.192 120.570 0.158 0.000 2.505 151 I HA 0.085 4.255 4.170 0.001 0.000 0.287 151 I C 1.190 177.348 176.117 0.069 0.000 1.104 151 I CA 1.019 62.370 61.300 0.084 0.000 1.387 151 I CB 0.335 38.372 38.000 0.062 0.000 1.404 151 I HN 0.993 nan 8.210 nan 0.000 0.528 152 G N 4.181 113.010 108.800 0.048 0.000 2.255 152 G HA2 -0.188 3.773 3.960 0.001 0.000 0.196 152 G HA3 -0.188 3.773 3.960 0.001 0.000 0.196 152 G C -0.072 174.849 174.900 0.034 0.000 0.998 152 G CA -0.704 44.417 45.100 0.034 0.000 0.656 152 G HN 0.538 nan 8.290 nan 0.000 0.490 153 D N 1.448 121.879 120.400 0.052 0.000 2.450 153 D HA 0.358 4.999 4.640 0.001 0.000 0.247 153 D C 1.052 177.345 176.300 -0.011 0.000 1.162 153 D CA 0.090 54.114 54.000 0.039 0.000 0.879 153 D CB 1.667 42.499 40.800 0.054 0.000 1.163 153 D HN 0.169 nan 8.370 nan 0.000 0.472 154 V N 3.115 123.007 119.914 -0.037 0.000 2.617 154 V HA 0.027 4.148 4.120 0.001 0.000 0.304 154 V C 0.662 176.657 176.094 -0.165 0.000 1.040 154 V CA 0.279 62.501 62.300 -0.129 0.000 1.149 154 V CB 1.159 32.863 31.823 -0.198 0.000 0.914 154 V HN 0.255 nan 8.190 nan 0.000 0.487 155 V N 6.783 126.593 119.914 -0.174 0.000 2.962 155 V HA 0.624 4.745 4.120 0.001 0.000 0.313 155 V C -0.738 175.261 176.094 -0.159 0.000 1.099 155 V CA -0.666 61.551 62.300 -0.138 0.000 0.971 155 V CB 2.336 34.116 31.823 -0.072 0.000 1.028 155 V HN 0.707 nan 8.190 nan 0.000 0.430 156 L N 4.528 125.680 121.223 -0.119 0.000 2.385 156 L HA 0.825 5.165 4.340 0.001 0.000 0.273 156 L C -0.140 176.705 176.870 -0.042 0.000 0.990 156 L CA -0.714 54.073 54.840 -0.089 0.000 0.821 156 L CB 1.928 43.939 42.059 -0.080 0.000 1.279 156 L HN 0.715 nan 8.230 nan 0.000 0.412 157 A N 4.723 127.528 122.820 -0.026 0.000 2.292 157 A HA 0.817 5.137 4.320 0.001 0.000 0.319 157 A C -0.592 176.994 177.584 0.004 0.000 1.206 157 A CA -0.373 51.660 52.037 -0.007 0.000 0.835 157 A CB 0.481 19.479 19.000 -0.003 0.000 1.164 157 A HN 0.663 nan 8.150 nan 0.000 0.505 158 I N 2.488 123.063 120.570 0.008 0.000 2.389 158 I HA 0.660 4.831 4.170 0.001 0.000 0.288 158 I C 0.707 176.831 176.117 0.012 0.000 0.999 158 I CA -0.049 61.259 61.300 0.012 0.000 1.129 158 I CB 2.027 40.034 38.000 0.012 0.000 1.288 158 I HN 0.801 nan 8.210 nan 0.000 0.444 159 G N 4.192 113.001 108.800 0.014 0.000 2.650 159 G HA2 0.250 4.210 3.960 0.001 0.000 0.310 159 G HA3 0.250 4.210 3.960 0.001 0.000 0.310 159 G C -1.648 173.257 174.900 0.008 0.000 1.270 159 G CA -0.618 44.485 45.100 0.005 0.000 0.810 159 G HN 0.568 nan 8.290 nan 0.000 0.493 160 N N 1.114 119.810 118.700 -0.007 0.000 2.844 160 N HA 0.397 5.137 4.740 0.001 0.000 0.268 160 N C -2.848 172.669 175.510 0.011 0.000 1.574 160 N CA -1.318 51.733 53.050 0.001 0.000 0.838 160 N CB 1.836 40.296 38.487 -0.045 0.000 1.177 160 N HN 0.042 nan 8.380 nan 0.000 0.495 161 P HA 0.029 nan 4.420 nan 0.000 0.267 161 P C -0.621 176.785 177.300 0.178 0.000 1.205 161 P CA 0.382 63.535 63.100 0.088 0.000 0.765 161 P CB -0.004 31.804 31.700 0.181 0.000 0.828 162 Y N 1.382 121.710 120.300 0.046 0.000 3.414 162 Y HA -0.344 4.206 4.550 0.000 0.000 0.214 162 Y C 1.160 177.091 175.900 0.052 0.000 1.153 162 Y CA 0.947 59.072 58.100 0.041 0.000 1.363 162 Y CB -2.486 35.980 38.460 0.010 0.000 1.370 162 Y HN 0.553 nan 8.280 nan 0.000 0.605 163 N N -0.219 118.563 118.700 0.137 0.000 2.725 163 N HA -0.233 4.507 4.740 0.001 0.000 0.251 163 N C 0.351 175.946 175.510 0.141 0.000 1.031 163 N CA 1.214 54.349 53.050 0.143 0.000 0.720 163 N CB -0.985 37.611 38.487 0.180 0.000 0.930 163 N HN 0.730 nan 8.380 nan 0.000 0.543 164 L N -0.794 120.507 121.223 0.131 0.000 2.529 164 L HA 0.253 4.594 4.340 0.001 0.000 0.223 164 L C 1.451 178.371 176.870 0.082 0.000 1.113 164 L CA 0.689 55.590 54.840 0.102 0.000 0.861 164 L CB -0.069 42.050 42.059 0.100 0.000 1.012 164 L HN 0.501 nan 8.230 nan 0.000 0.461 165 G N 0.228 109.080 108.800 0.087 0.000 2.515 165 G HA2 -0.182 3.778 3.960 0.001 0.000 0.686 165 G HA3 -0.182 3.778 3.960 0.001 0.000 0.686 165 G C -0.782 174.154 174.900 0.061 0.000 1.274 165 G CA -0.815 44.330 45.100 0.075 0.000 0.874 165 G HN 0.055 nan 8.290 nan 0.000 0.631 166 Q N 0.034 119.865 119.800 0.052 0.000 2.263 166 Q HA 0.438 4.779 4.340 0.001 0.000 0.289 166 Q C 0.745 176.770 176.000 0.040 0.000 1.061 166 Q CA 1.008 56.836 55.803 0.041 0.000 0.927 166 Q CB 0.226 28.987 28.738 0.037 0.000 1.154 166 Q HN 1.215 nan 8.270 nan 0.000 0.378 167 T N 1.996 116.574 114.554 0.039 0.000 2.916 167 T HA 0.680 5.031 4.350 0.001 0.000 0.292 167 T C -0.512 174.207 174.700 0.033 0.000 1.055 167 T CA -0.961 61.162 62.100 0.039 0.000 1.009 167 T CB 1.115 70.011 68.868 0.047 0.000 1.118 167 T HN 0.438 nan 8.240 nan 0.000 0.497 168 I N 3.101 123.690 120.570 0.032 0.000 2.465 168 I HA 0.486 4.657 4.170 0.001 0.000 0.291 168 I C 0.340 176.472 176.117 0.025 0.000 1.014 168 I CA -0.588 60.728 61.300 0.027 0.000 1.093 168 I CB 1.387 39.407 38.000 0.033 0.000 1.267 168 I HN 1.048 nan 8.210 nan 0.000 0.431 169 T N 2.763 117.324 114.554 0.013 0.000 2.876 169 T HA 0.720 5.070 4.350 0.001 0.000 0.289 169 T C -0.638 174.052 174.700 -0.017 0.000 1.014 169 T CA -0.794 61.310 62.100 0.007 0.000 0.986 169 T CB 2.356 71.230 68.868 0.010 0.000 1.021 169 T HN 0.594 nan 8.240 nan 0.000 0.458 170 Q N 1.443 121.229 119.800 -0.023 0.000 2.353 170 Q HA 0.827 5.168 4.340 0.001 0.000 0.268 170 Q C -0.261 175.703 176.000 -0.060 0.000 1.045 170 Q CA -0.597 55.164 55.803 -0.069 0.000 0.811 170 Q CB 1.840 30.523 28.738 -0.092 0.000 1.305 170 Q HN 1.104 nan 8.270 nan 0.000 0.447 171 G N 1.814 110.563 108.800 -0.085 0.000 2.753 171 G HA2 0.662 4.622 3.960 0.001 0.000 0.303 171 G HA3 0.662 4.622 3.960 0.001 0.000 0.303 171 G C -1.182 173.670 174.900 -0.080 0.000 1.242 171 G CA -0.470 44.591 45.100 -0.065 0.000 0.810 171 G HN 1.065 nan 8.290 nan 0.000 0.515 172 I N -2.617 117.917 120.570 -0.059 0.000 3.322 172 I HA 0.667 4.837 4.170 0.001 0.000 0.313 172 I C -0.782 175.311 176.117 -0.040 0.000 1.129 172 I CA -1.501 59.769 61.300 -0.049 0.000 0.963 172 I CB 2.260 40.243 38.000 -0.028 0.000 1.273 172 I HN 0.351 nan 8.210 nan 0.000 0.473 173 I N 2.399 122.958 120.570 -0.020 0.000 2.347 173 I HA 0.112 4.282 4.170 0.001 0.000 0.294 173 I C 0.866 176.978 176.117 -0.008 0.000 1.090 173 I CA 0.182 61.477 61.300 -0.009 0.000 1.314 173 I CB 1.196 39.207 38.000 0.018 0.000 1.423 173 I HN 0.673 nan 8.210 nan 0.000 0.503 174 S N 4.827 120.508 115.700 -0.032 0.000 2.406 174 S HA 0.136 4.606 4.470 0.001 0.000 0.228 174 S C 0.683 175.278 174.600 -0.007 0.000 1.020 174 S CA 0.617 58.798 58.200 -0.031 0.000 0.965 174 S CB 0.141 63.297 63.200 -0.073 0.000 0.798 174 S HN 0.797 nan 8.310 nan 0.000 0.488 175 A N -0.623 122.200 122.820 0.004 0.000 2.608 175 A HA 0.639 4.959 4.320 0.001 0.000 0.292 175 A C 0.234 177.852 177.584 0.056 0.000 1.066 175 A CA -0.404 51.654 52.037 0.036 0.000 0.676 175 A CB 0.614 19.644 19.000 0.050 0.000 1.277 175 A HN -0.073 nan 8.150 nan 0.000 0.413 176 T N -0.380 114.213 114.554 0.065 0.000 2.990 176 T HA 0.513 4.863 4.350 0.001 0.000 0.249 176 T C 0.675 175.419 174.700 0.074 0.000 1.039 176 T CA 1.213 63.353 62.100 0.065 0.000 1.036 176 T CB 0.091 68.990 68.868 0.052 0.000 0.994 176 T HN 1.850 nan 8.240 nan 0.000 0.489 177 G N 0.298 109.146 108.800 0.080 0.000 2.428 177 G HA2 0.594 4.554 3.960 0.001 0.000 0.304 177 G HA3 0.594 4.554 3.960 0.001 0.000 0.304 177 G C -2.092 172.855 174.900 0.078 0.000 1.303 177 G CA -0.794 44.354 45.100 0.079 0.000 0.825 177 G HN 0.019 nan 8.290 nan 0.000 0.484 178 R N -0.619 119.918 120.500 0.061 0.000 2.668 178 R HA 0.450 4.790 4.340 0.001 0.000 0.272 178 R C -1.396 174.920 176.300 0.026 0.000 1.019 178 R CA -0.810 55.321 56.100 0.052 0.000 0.894 178 R CB 2.017 32.360 30.300 0.071 0.000 1.228 178 R HN 0.419 nan 8.270 nan 0.000 0.460 179 I N 1.992 122.575 120.570 0.020 0.000 2.307 179 I HA 0.394 4.565 4.170 0.001 0.000 0.289 179 I C 1.092 177.212 176.117 0.005 0.000 1.021 179 I CA 0.305 61.611 61.300 0.009 0.000 1.224 179 I CB 0.323 38.328 38.000 0.009 0.000 1.376 179 I HN 0.825 nan 8.210 nan 0.000 0.470 180 G N 6.136 114.935 108.800 -0.003 0.000 2.760 180 G HA2 -0.181 3.779 3.960 0.001 0.000 0.246 180 G HA3 -0.181 3.779 3.960 0.001 0.000 0.246 180 G C -0.309 174.587 174.900 -0.008 0.000 1.359 180 G CA -1.056 44.041 45.100 -0.006 0.000 0.861 180 G HN 0.546 nan 8.290 nan 0.000 0.541 181 L N 1.142 122.359 121.223 -0.011 0.000 2.573 181 L HA 0.266 4.606 4.340 0.001 0.000 0.290 181 L C 0.865 177.729 176.870 -0.011 0.000 1.247 181 L CA 1.167 55.998 54.840 -0.014 0.000 0.876 181 L CB -0.063 41.987 42.059 -0.014 0.000 1.123 181 L HN 1.156 nan 8.230 nan 0.000 0.505 182 N N 0.809 119.497 118.700 -0.020 0.000 3.127 182 N HA 0.295 5.036 4.740 0.001 0.000 0.239 182 N C -2.513 172.966 175.510 -0.053 0.000 1.407 182 N CA -1.214 51.825 53.050 -0.019 0.000 0.891 182 N CB 0.973 39.462 38.487 0.002 0.000 1.447 182 N HN 0.023 nan 8.380 nan 0.000 0.507 183 P HA -0.100 nan 4.420 nan 0.000 0.218 183 P C 0.799 177.956 177.300 -0.239 0.000 1.146 183 P CA 1.274 64.286 63.100 -0.147 0.000 0.813 183 P CB 0.145 31.748 31.700 -0.162 0.000 0.778 184 T N -2.374 112.045 114.554 -0.224 0.000 2.904 184 T HA 0.084 4.434 4.350 0.001 0.000 0.267 184 T C 1.582 176.215 174.700 -0.111 0.000 1.059 184 T CA 1.514 63.446 62.100 -0.280 0.000 1.137 184 T CB -0.796 67.987 68.868 -0.142 0.000 0.879 184 T HN 0.307 nan 8.240 nan 0.000 0.467 185 G N 1.193 109.945 108.800 -0.080 0.000 2.205 185 G HA2 -0.241 3.720 3.960 0.001 0.000 0.261 185 G HA3 -0.241 3.720 3.960 0.001 0.000 0.261 185 G C 0.318 175.180 174.900 -0.064 0.000 0.980 185 G CA 0.277 45.337 45.100 -0.066 0.000 0.632 185 G HN 0.511 nan 8.290 nan 0.000 0.533 186 R N -1.664 118.807 120.500 -0.049 0.000 2.930 186 R HA 0.678 5.018 4.340 0.001 0.000 0.257 186 R C 0.653 176.917 176.300 -0.061 0.000 1.107 186 R CA -0.837 55.193 56.100 -0.116 0.000 0.999 186 R CB 0.873 30.970 30.300 -0.338 0.000 1.209 186 R HN 0.069 nan 8.270 nan 0.000 0.486 187 Q N 0.134 119.876 119.800 -0.096 0.000 2.431 187 Q HA 0.034 4.374 4.340 0.001 0.000 0.244 187 Q C 0.651 176.631 176.000 -0.033 0.000 0.880 187 Q CA 0.840 56.616 55.803 -0.045 0.000 0.954 187 Q CB 0.338 29.043 28.738 -0.054 0.000 1.105 187 Q HN 0.579 nan 8.270 nan 0.000 0.558 188 N N -1.041 117.597 118.700 -0.103 0.000 2.314 188 N HA 0.058 4.799 4.740 0.001 0.000 0.200 188 N C -0.539 174.965 175.510 -0.009 0.000 1.135 188 N CA -0.131 52.871 53.050 -0.079 0.000 0.835 188 N CB -0.244 38.160 38.487 -0.137 0.000 0.989 188 N HN 0.002 nan 8.380 nan 0.000 0.478 189 F N 0.674 120.640 119.950 0.027 0.000 2.471 189 F HA 0.159 4.686 4.527 0.000 0.000 0.353 189 F C 0.743 176.614 175.800 0.117 0.000 1.113 189 F CA -1.045 57.007 58.000 0.087 0.000 1.262 189 F CB 0.830 39.906 39.000 0.126 0.000 1.146 189 F HN 0.047 nan 8.300 nan 0.000 0.578 190 L N 5.279 126.758 121.223 0.426 0.000 2.257 190 L HA 0.296 4.637 4.340 0.001 0.000 0.290 190 L C -0.539 176.405 176.870 0.123 0.000 1.044 190 L CA -0.399 54.567 54.840 0.210 0.000 0.810 190 L CB 0.989 43.145 42.059 0.162 0.000 1.193 190 L HN 0.604 nan 8.230 nan 0.000 0.425 191 Q N 3.696 123.508 119.800 0.019 0.000 2.290 191 Q HA 0.370 4.710 4.340 0.001 0.000 0.259 191 Q C -1.016 174.867 176.000 -0.194 0.000 0.941 191 Q CA -0.319 55.344 55.803 -0.234 0.000 0.912 191 Q CB 1.784 30.375 28.738 -0.245 0.000 1.244 191 Q HN 0.654 nan 8.270 nan 0.000 0.441 192 T N 1.046 115.446 114.554 -0.258 0.000 2.906 192 T HA 0.238 4.588 4.350 0.001 0.000 0.295 192 T C -0.531 174.070 174.700 -0.165 0.000 1.075 192 T CA -0.587 61.420 62.100 -0.154 0.000 1.005 192 T CB 1.117 69.926 68.868 -0.099 0.000 1.136 192 T HN 0.782 nan 8.240 nan 0.000 0.498 193 D N 1.314 121.651 120.400 -0.105 0.000 2.462 193 D HA 0.260 4.901 4.640 0.001 0.000 0.221 193 D C 0.366 176.631 176.300 -0.059 0.000 1.173 193 D CA -0.375 53.575 54.000 -0.083 0.000 0.831 193 D CB -0.022 40.742 40.800 -0.061 0.000 1.001 193 D HN 0.537 nan 8.370 nan 0.000 0.499 194 A N 0.548 123.332 122.820 -0.060 0.000 2.354 194 A HA 0.399 4.720 4.320 0.001 0.000 0.281 194 A C 0.576 178.144 177.584 -0.026 0.000 1.174 194 A CA -0.439 51.572 52.037 -0.042 0.000 0.828 194 A CB 0.232 19.204 19.000 -0.047 0.000 1.099 194 A HN 0.147 nan 8.150 nan 0.000 0.516 195 S N 2.378 118.072 115.700 -0.011 0.000 3.225 195 S HA 0.015 4.485 4.470 0.001 0.000 0.378 195 S C 0.198 174.813 174.600 0.024 0.000 1.190 195 S CA 0.557 58.762 58.200 0.009 0.000 1.104 195 S CB -0.606 62.604 63.200 0.018 0.000 0.795 195 S HN 0.461 nan 8.310 nan 0.000 0.517 196 I N 4.514 125.105 120.570 0.035 0.000 2.433 196 I HA 0.466 4.636 4.170 0.001 0.000 0.292 196 I C 0.349 176.522 176.117 0.094 0.000 1.001 196 I CA -0.494 60.838 61.300 0.054 0.000 1.119 196 I CB 1.649 39.677 38.000 0.046 0.000 1.289 196 I HN 0.524 nan 8.210 nan 0.000 0.438 197 N N 3.253 122.014 118.700 0.102 0.000 2.697 197 N HA 0.349 5.090 4.740 0.001 0.000 0.272 197 N C -0.653 174.901 175.510 0.073 0.000 1.381 197 N CA -0.736 52.394 53.050 0.133 0.000 0.797 197 N CB 1.317 39.926 38.487 0.204 0.000 1.523 197 N HN 0.493 nan 8.380 nan 0.000 0.518 198 H N -0.073 118.809 119.070 -0.313 0.000 3.091 198 H HA 0.179 4.735 4.556 0.000 0.000 0.289 198 H C 0.993 176.112 175.328 -0.348 0.000 0.995 198 H CA 0.804 56.642 56.048 -0.349 0.000 1.461 198 H CB 0.367 29.832 29.762 -0.495 0.000 1.510 198 H HN 0.958 nan 8.280 nan 0.000 0.546 199 G N 3.463 112.219 108.800 -0.074 0.000 2.284 199 G HA2 -0.270 3.691 3.960 0.001 0.000 0.201 199 G HA3 -0.270 3.691 3.960 0.001 0.000 0.201 199 G C 1.143 176.014 174.900 -0.049 0.000 0.998 199 G CA -0.148 44.903 45.100 -0.081 0.000 0.651 199 G HN 0.541 nan 8.290 nan 0.000 0.489 200 N N 0.775 119.465 118.700 -0.016 0.000 2.416 200 N HA 0.047 4.787 4.740 0.001 0.000 0.177 200 N C 1.225 176.738 175.510 0.005 0.000 1.036 200 N CA 0.962 54.014 53.050 0.004 0.000 0.901 200 N CB 0.135 38.638 38.487 0.027 0.000 0.976 200 N HN 0.433 nan 8.380 nan 0.000 0.444 201 S N -0.480 115.225 115.700 0.009 0.000 2.575 201 S HA 0.221 4.691 4.470 0.001 0.000 0.295 201 S C 1.317 175.897 174.600 -0.032 0.000 1.267 201 S CA 0.940 59.154 58.200 0.024 0.000 1.074 201 S CB -0.037 63.204 63.200 0.067 0.000 0.829 201 S HN 0.605 nan 8.310 nan 0.000 0.497 202 G N 3.388 112.185 108.800 -0.006 0.000 2.241 202 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 202 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 202 G C 0.667 175.564 174.900 -0.004 0.000 0.998 202 G CA 0.211 45.297 45.100 -0.024 0.000 0.621 202 G HN 1.262 nan 8.290 nan 0.000 0.519 203 G N 0.230 109.030 108.800 0.000 0.000 2.525 203 G HA2 0.676 4.637 3.960 0.001 0.000 0.276 203 G HA3 0.676 4.637 3.960 0.001 0.000 0.276 203 G C 0.415 175.328 174.900 0.022 0.000 1.388 203 G CA 0.588 45.691 45.100 0.006 0.000 1.050 203 G HN 1.595 nan 8.290 nan 0.000 0.520 204 A N -1.193 121.639 122.820 0.019 0.000 2.320 204 A HA 0.692 5.013 4.320 0.001 0.000 0.334 204 A C -0.671 176.924 177.584 0.020 0.000 1.147 204 A CA -0.610 51.441 52.037 0.023 0.000 0.820 204 A CB 1.360 20.368 19.000 0.014 0.000 1.218 204 A HN 0.621 nan 8.150 nan 0.000 0.482 205 L N 3.415 124.654 121.223 0.026 0.000 2.316 205 L HA 0.594 4.934 4.340 0.001 0.000 0.280 205 L C -0.753 176.117 176.870 0.002 0.000 1.006 205 L CA -0.547 54.303 54.840 0.017 0.000 0.836 205 L CB 1.122 43.204 42.059 0.039 0.000 1.221 205 L HN 0.734 nan 8.230 nan 0.000 0.418 206 V N 1.867 121.768 119.914 -0.021 0.000 3.046 206 V HA 0.663 4.783 4.120 0.001 0.000 0.316 206 V C -0.389 175.673 176.094 -0.052 0.000 1.104 206 V CA -0.919 61.358 62.300 -0.040 0.000 1.006 206 V CB 1.907 33.708 31.823 -0.037 0.000 1.058 206 V HN 0.850 nan 8.190 nan 0.000 0.440 207 N N 0.453 119.120 118.700 -0.055 0.000 2.566 207 N HA 0.303 5.043 4.740 0.001 0.000 0.299 207 N C 1.009 176.494 175.510 -0.041 0.000 1.277 207 N CA -0.072 52.944 53.050 -0.056 0.000 0.965 207 N CB 0.422 38.887 38.487 -0.036 0.000 1.142 207 N HN 0.917 nan 8.380 nan 0.000 0.596 208 S N -1.499 114.192 115.700 -0.015 0.000 2.595 208 S HA 0.007 4.477 4.470 0.001 0.000 0.235 208 S C 1.060 175.712 174.600 0.087 0.000 0.974 208 S CA 0.352 58.603 58.200 0.085 0.000 0.942 208 S CB -0.834 62.486 63.200 0.200 0.000 0.766 208 S HN 0.530 nan 8.310 nan 0.000 0.536 209 L N 0.012 121.255 121.223 0.033 0.000 2.766 209 L HA 0.427 4.768 4.340 0.001 0.000 0.242 209 L C 1.741 178.611 176.870 0.001 0.000 1.136 209 L CA 0.256 55.108 54.840 0.020 0.000 0.933 209 L CB -0.060 42.001 42.059 0.004 0.000 1.241 209 L HN 0.502 nan 8.230 nan 0.000 0.522 210 G N 0.454 109.250 108.800 -0.006 0.000 2.176 210 G HA2 -0.245 3.715 3.960 0.001 0.000 0.253 210 G HA3 -0.245 3.715 3.960 0.001 0.000 0.253 210 G C 0.073 174.943 174.900 -0.050 0.000 0.979 210 G CA -0.216 44.873 45.100 -0.018 0.000 0.641 210 G HN 0.441 nan 8.290 nan 0.000 0.530 211 E N -0.013 120.142 120.200 -0.076 0.000 2.360 211 E HA 0.416 4.767 4.350 0.001 0.000 0.269 211 E C 0.385 176.880 176.600 -0.175 0.000 1.022 211 E CA -0.783 55.532 56.400 -0.142 0.000 0.887 211 E CB 1.364 30.963 29.700 -0.167 0.000 0.990 211 E HN 0.241 nan 8.360 nan 0.000 0.426 212 L N 3.876 124.960 121.223 -0.231 0.000 2.477 212 L HA -0.053 4.287 4.340 0.001 0.000 0.272 212 L C 0.482 177.196 176.870 -0.259 0.000 1.157 212 L CA 0.666 55.391 54.840 -0.192 0.000 0.889 212 L CB 0.423 42.392 42.059 -0.150 0.000 1.158 212 L HN 0.707 nan 8.230 nan 0.000 0.473 213 M N 3.532 123.117 119.600 -0.025 0.000 2.567 213 M HA 0.435 4.915 4.480 0.001 0.000 0.261 213 M C 0.758 177.236 176.300 0.296 0.000 1.180 213 M CA 0.614 56.002 55.300 0.147 0.000 1.143 213 M CB -0.352 32.295 32.600 0.077 0.000 1.319 213 M HN 0.718 nan 8.290 nan 0.000 0.490 214 G N 0.119 109.036 108.800 0.194 0.000 2.322 214 G HA2 0.427 4.388 3.960 0.001 0.000 0.295 214 G HA3 0.427 4.388 3.960 0.001 0.000 0.295 214 G C -1.702 173.277 174.900 0.132 0.000 1.369 214 G CA -0.774 44.441 45.100 0.190 0.000 0.821 214 G HN -0.033 nan 8.290 nan 0.000 0.536 215 I N 1.701 122.351 120.570 0.134 0.000 2.330 215 I HA 0.254 4.424 4.170 0.001 0.000 0.289 215 I C 0.553 176.741 176.117 0.118 0.000 1.001 215 I CA -0.913 60.452 61.300 0.107 0.000 1.193 215 I CB 0.425 38.484 38.000 0.099 0.000 1.345 215 I HN 0.484 nan 8.210 nan 0.000 0.461 216 N N 3.547 122.299 118.700 0.086 0.000 2.395 216 N HA 0.102 4.842 4.740 0.001 0.000 0.246 216 N C 0.286 175.860 175.510 0.107 0.000 1.246 216 N CA 0.605 53.705 53.050 0.082 0.000 0.879 216 N CB 0.953 39.470 38.487 0.051 0.000 1.098 216 N HN 0.605 nan 8.380 nan 0.000 0.444 217 T N 0.379 115.001 114.554 0.114 0.000 2.693 217 T HA 0.350 4.700 4.350 0.001 0.000 0.278 217 T C -0.787 173.983 174.700 0.117 0.000 0.994 217 T CA -0.937 61.255 62.100 0.153 0.000 1.033 217 T CB 0.436 69.404 68.868 0.167 0.000 1.342 217 T HN 0.370 nan 8.240 nan 0.000 0.538 218 L N 2.064 123.342 121.223 0.091 0.000 2.628 218 L HA 0.283 4.624 4.340 0.001 0.000 0.292 218 L C 0.108 176.999 176.870 0.036 0.000 1.250 218 L CA -0.028 54.806 54.840 -0.011 0.000 0.892 218 L CB -0.771 41.155 42.059 -0.223 0.000 1.138 218 L HN 0.523 nan 8.230 nan 0.000 0.502 219 S N 3.694 119.425 115.700 0.052 0.000 2.585 219 S HA 0.321 4.791 4.470 0.001 0.000 0.273 219 S C -0.337 174.401 174.600 0.229 0.000 1.339 219 S CA -0.467 57.818 58.200 0.141 0.000 1.028 219 S CB 1.025 64.317 63.200 0.153 0.000 0.906 219 S HN 0.611 nan 8.310 nan 0.000 0.528 220 F N 1.143 121.153 119.950 0.101 0.000 2.335 220 F HA 0.432 4.960 4.527 0.000 0.000 0.365 220 F C 0.300 176.149 175.800 0.082 0.000 1.122 220 F CA -0.583 57.480 58.000 0.104 0.000 1.151 220 F CB -0.262 38.862 39.000 0.206 0.000 1.282 220 F HN 0.729 nan 8.300 nan 0.000 0.513 221 D N 5.316 125.819 120.400 0.171 0.000 2.749 221 D HA 0.388 5.028 4.640 0.001 0.000 0.338 221 D C 0.434 176.715 176.300 -0.031 0.000 1.236 221 D CA -0.092 53.891 54.000 -0.028 0.000 0.845 221 D CB 0.812 41.670 40.800 0.097 0.000 1.080 221 D HN 0.786 nan 8.370 nan 0.000 0.497 226 G N -1.575 107.242 108.800 0.028 0.000 3.083 226 G HA2 0.606 4.566 3.960 0.001 0.000 0.210 226 G HA3 0.606 4.566 3.960 0.001 0.000 0.210 226 G C 0.441 175.339 174.900 -0.004 0.000 1.571 226 G CA 1.691 46.799 45.100 0.013 0.000 0.727 226 G HN 1.226 nan 8.290 nan 0.000 0.988 227 E N -0.282 119.905 120.200 -0.023 0.000 2.390 227 E HA 0.629 4.979 4.350 0.001 0.000 0.277 227 E C -0.449 176.098 176.600 -0.089 0.000 0.939 227 E CA -0.208 56.167 56.400 -0.042 0.000 0.769 227 E CB 0.821 30.501 29.700 -0.033 0.000 1.251 227 E HN 0.631 nan 8.360 nan 0.000 0.450 228 T N 3.874 118.375 114.554 -0.089 0.000 2.758 228 T HA 0.319 4.669 4.350 0.001 0.000 0.281 228 T C -1.561 173.039 174.700 -0.168 0.000 0.963 228 T CA -0.510 61.513 62.100 -0.128 0.000 1.201 228 T CB -0.362 68.458 68.868 -0.080 0.000 0.906 228 T HN 0.467 nan 8.240 nan 0.000 0.528 229 P HA 0.292 nan 4.420 nan 0.000 0.275 229 P C -0.685 176.507 177.300 -0.180 0.000 1.228 229 P CA -0.417 62.505 63.100 -0.296 0.000 0.786 229 P CB 0.869 32.179 31.700 -0.650 0.000 0.927 230 E N 0.532 120.669 120.200 -0.105 0.000 2.222 230 E HA 0.444 4.795 4.350 0.001 0.000 0.267 230 E C 0.314 176.887 176.600 -0.043 0.000 0.884 230 E CA -0.696 55.667 56.400 -0.062 0.000 0.764 230 E CB 0.805 30.477 29.700 -0.045 0.000 1.169 230 E HN 0.730 nan 8.360 nan 0.000 0.413 231 G N 4.544 113.322 108.800 -0.037 0.000 2.221 231 G HA2 -0.179 3.782 3.960 0.001 0.000 0.265 231 G HA3 -0.179 3.782 3.960 0.001 0.000 0.265 231 G C -0.123 174.741 174.900 -0.061 0.000 1.041 231 G CA 0.344 45.419 45.100 -0.042 0.000 0.807 231 G HN 0.411 nan 8.290 nan 0.000 0.502 232 I N 0.888 121.432 120.570 -0.044 0.000 2.437 232 I HA 0.611 4.782 4.170 0.001 0.000 0.279 232 I C 0.705 176.752 176.117 -0.117 0.000 1.028 232 I CA -0.248 61.013 61.300 -0.065 0.000 1.142 232 I CB 0.733 38.855 38.000 0.203 0.000 1.266 232 I HN 0.238 nan 8.210 nan 0.000 0.461 233 G N 5.215 113.782 108.800 -0.388 0.000 2.619 233 G HA2 0.801 4.762 3.960 0.001 0.000 0.296 233 G HA3 0.801 4.762 3.960 0.001 0.000 0.296 233 G C -1.656 172.815 174.900 -0.715 0.000 1.334 233 G CA -0.323 44.586 45.100 -0.318 0.000 0.934 233 G HN 0.188 nan 8.290 nan 0.000 0.476 234 F N -0.207 119.635 119.950 -0.178 0.000 2.593 234 F HA 0.849 5.377 4.527 0.001 0.000 0.320 234 F C 0.456 176.136 175.800 -0.200 0.000 1.060 234 F CA -0.761 57.045 58.000 -0.323 0.000 0.940 234 F CB 2.692 41.194 39.000 -0.830 0.000 1.268 234 F HN 0.737 nan 8.300 nan 0.000 0.475 235 A N 1.335 124.221 122.820 0.110 0.000 2.556 235 A HA 0.835 5.155 4.320 0.001 0.000 0.294 235 A C -1.399 176.426 177.584 0.402 0.000 1.091 235 A CA -0.676 51.481 52.037 0.201 0.000 0.704 235 A CB 1.207 20.285 19.000 0.130 0.000 1.300 235 A HN 0.679 nan 8.150 nan 0.000 0.406 236 I N 1.998 122.771 120.570 0.339 0.000 2.342 236 I HA 0.305 4.476 4.170 0.001 0.000 0.291 236 I C -2.174 174.032 176.117 0.149 0.000 1.010 236 I CA -2.018 59.439 61.300 0.260 0.000 1.308 236 I CB 1.710 39.814 38.000 0.174 0.000 1.400 236 I HN 0.362 nan 8.210 nan 0.000 0.488 237 P HA -0.118 nan 4.420 nan 0.000 0.263 237 P C 0.500 177.787 177.300 -0.022 0.000 1.175 237 P CA 0.130 63.226 63.100 -0.006 0.000 0.761 237 P CB 0.226 31.856 31.700 -0.118 0.000 0.794 238 F N 2.488 122.448 119.950 0.016 0.000 2.216 238 F HA -0.190 4.337 4.527 0.001 0.000 0.300 238 F C 1.609 177.406 175.800 -0.005 0.000 1.085 238 F CA 1.177 59.181 58.000 0.007 0.000 1.326 238 F CB -1.410 37.591 39.000 0.002 0.000 1.027 238 F HN 0.184 nan 8.300 nan 0.000 0.497 239 Q N 0.875 120.117 119.800 -0.929 0.000 2.170 239 Q HA -0.081 4.260 4.340 0.001 0.000 0.203 239 Q C 2.287 178.140 176.000 -0.245 0.000 0.976 239 Q CA 1.323 56.759 55.803 -0.613 0.000 0.858 239 Q CB -0.460 27.865 28.738 -0.688 0.000 0.907 239 Q HN 0.527 nan 8.270 nan 0.000 0.433 240 L N -0.280 120.824 121.223 -0.199 0.000 2.209 240 L HA 0.129 4.469 4.340 0.001 0.000 0.207 240 L C 1.783 178.617 176.870 -0.059 0.000 1.094 240 L CA 1.621 56.391 54.840 -0.116 0.000 0.790 240 L CB -0.861 41.129 42.059 -0.115 0.000 0.932 240 L HN 0.236 nan 8.230 nan 0.000 0.447 241 A N -1.039 121.769 122.820 -0.020 0.000 2.016 241 A HA -0.102 4.218 4.320 0.001 0.000 0.217 241 A C 2.122 179.717 177.584 0.018 0.000 1.162 241 A CA 1.646 53.693 52.037 0.017 0.000 0.662 241 A CB -0.656 18.381 19.000 0.062 0.000 0.812 241 A HN 0.433 nan 8.150 nan 0.000 0.450 242 T N -0.165 114.407 114.554 0.030 0.000 2.904 242 T HA -0.064 4.286 4.350 0.001 0.000 0.267 242 T C 1.914 176.607 174.700 -0.012 0.000 1.059 242 T CA 1.502 63.620 62.100 0.030 0.000 1.137 242 T CB -0.080 68.834 68.868 0.077 0.000 0.879 242 T HN 0.498 nan 8.240 nan 0.000 0.467 243 K N 0.733 121.114 120.400 -0.030 0.000 1.973 243 K HA 0.028 4.348 4.320 0.001 0.000 0.210 243 K C 2.125 178.698 176.600 -0.044 0.000 1.045 243 K CA 0.980 57.241 56.287 -0.042 0.000 0.937 243 K CB -0.212 32.255 32.500 -0.054 0.000 0.721 243 K HN 0.171 nan 8.250 nan 0.000 0.438 244 I N 1.527 122.073 120.570 -0.040 0.000 2.423 244 I HA -0.276 3.894 4.170 0.001 0.000 0.254 244 I C 2.326 178.419 176.117 -0.039 0.000 1.151 244 I CA 1.383 62.661 61.300 -0.037 0.000 1.421 244 I CB -0.957 37.025 38.000 -0.030 0.000 1.079 244 I HN 0.360 nan 8.210 nan 0.000 0.431 245 M N 0.887 120.461 119.600 -0.042 0.000 2.073 245 M HA -0.202 4.278 4.480 0.001 0.000 0.259 245 M C 1.868 178.101 176.300 -0.112 0.000 1.079 245 M CA 1.913 57.173 55.300 -0.066 0.000 1.131 245 M CB -0.233 32.331 32.600 -0.059 0.000 1.316 245 M HN 0.063 nan 8.290 nan 0.000 0.415 246 D N 0.700 121.036 120.400 -0.106 0.000 2.149 246 D HA -0.213 4.427 4.640 0.001 0.000 0.194 246 D C 1.898 178.140 176.300 -0.096 0.000 1.001 246 D CA 1.474 55.403 54.000 -0.117 0.000 0.849 246 D CB -0.447 40.304 40.800 -0.082 0.000 0.939 246 D HN 0.453 nan 8.370 nan 0.000 0.449 247 K N 0.165 120.523 120.400 -0.070 0.000 2.002 247 K HA -0.044 4.277 4.320 0.001 0.000 0.209 247 K C 2.299 178.868 176.600 -0.052 0.000 1.048 247 K CA 0.642 56.897 56.287 -0.054 0.000 0.930 247 K CB -0.218 32.256 32.500 -0.044 0.000 0.714 247 K HN 0.134 nan 8.250 nan 0.000 0.438 248 L N 0.803 121.995 121.223 -0.052 0.000 2.362 248 L HA -0.136 4.204 4.340 0.001 0.000 0.219 248 L C 2.097 178.938 176.870 -0.049 0.000 1.134 248 L CA 0.634 55.452 54.840 -0.037 0.000 0.807 248 L CB -0.258 41.788 42.059 -0.022 0.000 0.927 248 L HN 0.228 nan 8.230 nan 0.000 0.447 249 I N -0.009 120.499 120.570 -0.103 0.000 2.364 249 I HA -0.175 3.996 4.170 0.001 0.000 0.241 249 I C 2.461 178.528 176.117 -0.084 0.000 1.082 249 I CA 0.727 61.938 61.300 -0.148 0.000 1.401 249 I CB -0.161 37.639 38.000 -0.333 0.000 1.126 249 I HN 0.279 nan 8.210 nan 0.000 0.429 250 R N 0.467 120.919 120.500 -0.079 0.000 2.346 250 R HA -0.030 4.311 4.340 0.001 0.000 0.199 250 R C -0.133 176.148 176.300 -0.031 0.000 1.015 250 R CA 0.888 56.958 56.100 -0.049 0.000 1.058 250 R CB -0.498 29.773 30.300 -0.048 0.000 0.921 250 R HN 0.233 nan 8.270 nan 0.000 0.475 251 D N 0.565 120.948 120.400 -0.029 0.000 2.501 251 D HA 0.261 4.901 4.640 0.001 0.000 0.226 251 D C 0.153 176.450 176.300 -0.006 0.000 1.198 251 D CA 0.782 54.772 54.000 -0.017 0.000 0.830 251 D CB 1.216 42.005 40.800 -0.019 0.000 1.014 251 D HN 0.494 nan 8.370 nan 0.000 0.496 252 G N 0.000 108.800 108.800 -0.000 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 252 G CA 0.000 45.108 45.100 0.013 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925