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 2fak_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.691 174.700 -0.015 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 T N 2.940 117.489 114.554 -0.009 0.000 2.965 2 T HA 0.685 5.035 4.350 0.000 0.000 0.306 2 T C -0.487 174.224 174.700 0.018 0.000 0.991 2 T CA -0.641 61.459 62.100 0.000 0.000 1.001 2 T CB 0.172 69.033 68.868 -0.012 0.000 0.984 2 T HN 0.674 nan 8.240 nan 0.000 0.446 3 I N 1.087 121.678 120.570 0.035 0.000 2.647 3 I HA 0.953 5.123 4.170 0.000 0.000 0.295 3 I C -0.516 175.641 176.117 0.066 0.000 1.078 3 I CA -1.436 59.896 61.300 0.053 0.000 1.048 3 I CB 2.056 40.097 38.000 0.067 0.000 1.239 3 I HN 0.425 nan 8.210 nan 0.000 0.421 4 V N 1.363 121.321 119.914 0.075 0.000 3.130 4 V HA 1.060 5.180 4.120 0.000 0.000 0.310 4 V C -0.265 175.888 176.094 0.097 0.000 1.158 4 V CA -0.368 61.986 62.300 0.091 0.000 1.029 4 V CB 1.537 33.420 31.823 0.099 0.000 1.057 4 V HN 1.140 nan 8.190 nan 0.000 0.436 5 G N 0.270 109.136 108.800 0.111 0.000 2.662 5 G HA2 0.684 4.644 3.960 0.000 0.000 0.302 5 G HA3 0.684 4.644 3.960 0.000 0.000 0.302 5 G C -1.700 173.293 174.900 0.154 0.000 1.389 5 G CA -0.715 44.451 45.100 0.110 0.000 0.998 5 G HN 1.237 nan 8.290 nan 0.000 0.502 6 V N 2.520 122.542 119.914 0.180 0.000 2.612 6 V HA 0.407 4.527 4.120 0.000 0.000 0.301 6 V C -0.445 175.820 176.094 0.286 0.000 1.059 6 V CA -1.184 61.279 62.300 0.272 0.000 0.886 6 V CB 1.985 33.983 31.823 0.291 0.000 1.007 6 V HN 0.681 nan 8.190 nan 0.000 0.426 7 K N 4.061 124.655 120.400 0.324 0.000 2.144 7 K HA 0.647 4.967 4.320 0.000 0.000 0.270 7 K C -0.752 176.045 176.600 0.328 0.000 1.005 7 K CA -0.111 56.320 56.287 0.239 0.000 0.932 7 K CB 1.680 34.348 32.500 0.280 0.000 1.021 7 K HN 0.630 nan 8.250 nan 0.000 0.462 8 F N -0.895 119.127 119.950 0.121 0.000 2.629 8 F HA 0.268 4.795 4.527 0.000 0.000 0.316 8 F C 0.111 175.933 175.800 0.037 0.000 1.081 8 F CA -1.721 56.317 58.000 0.063 0.000 0.954 8 F CB 0.077 39.092 39.000 0.026 0.000 1.337 8 F HN 0.473 nan 8.300 nan 0.000 0.474 9 N N -0.032 118.809 118.700 0.235 0.000 2.513 9 N HA -0.056 4.684 4.740 0.000 0.000 0.296 9 N C -2.491 173.010 175.510 -0.015 0.000 1.164 9 N CA -0.569 52.539 53.050 0.098 0.000 1.156 9 N CB -1.369 37.193 38.487 0.124 0.000 1.389 9 N HN 0.451 nan 8.380 nan 0.000 0.521 10 P HA 0.032 nan 4.420 nan 0.000 0.218 10 P C 0.525 177.874 177.300 0.082 0.000 1.473 10 P CA 0.415 63.559 63.100 0.072 0.000 0.957 10 P CB -0.274 31.463 31.700 0.063 0.000 1.772 11 G N -1.093 106.998 108.800 -1.182 0.000 3.243 11 G HA2 0.624 4.584 3.960 0.000 0.000 0.248 11 G HA3 0.624 4.584 3.960 0.000 0.000 0.248 11 G C -1.355 172.876 174.900 -1.115 0.000 1.267 11 G CA -0.415 44.047 45.100 -1.063 0.000 0.906 11 G HN 0.174 nan 8.290 nan 0.000 0.592 12 V N -1.396 118.227 119.914 -0.484 0.000 3.049 12 V HA 0.789 4.909 4.120 0.000 0.000 0.309 12 V C -1.332 174.868 176.094 0.176 0.000 1.148 12 V CA -0.688 61.553 62.300 -0.098 0.000 0.990 12 V CB 1.977 33.753 31.823 -0.078 0.000 1.039 12 V HN 1.120 nan 8.190 nan 0.000 0.430 13 V N 6.741 126.785 119.914 0.217 0.000 2.876 13 V HA 0.782 4.902 4.120 0.000 0.000 0.312 13 V C -1.002 175.150 176.094 0.097 0.000 1.085 13 V CA -0.380 62.011 62.300 0.152 0.000 0.945 13 V CB 1.941 33.849 31.823 0.141 0.000 1.017 13 V HN 1.042 nan 8.190 nan 0.000 0.428 14 I N 3.646 124.249 120.570 0.056 0.000 2.686 14 I HA 1.020 5.190 4.170 0.000 0.000 0.295 14 I C -0.558 175.583 176.117 0.039 0.000 1.114 14 I CA -0.711 60.630 61.300 0.068 0.000 1.038 14 I CB 1.924 39.983 38.000 0.100 0.000 1.238 14 I HN 0.857 nan 8.210 nan 0.000 0.420 15 A N 3.819 126.667 122.820 0.047 0.000 2.532 15 A HA 1.056 5.376 4.320 0.000 0.000 0.290 15 A C -0.967 176.645 177.584 0.047 0.000 1.143 15 A CA -0.299 51.757 52.037 0.031 0.000 0.728 15 A CB 1.884 20.891 19.000 0.012 0.000 1.317 15 A HN 1.654 nan 8.150 nan 0.000 0.414 16 A N 0.450 123.293 122.820 0.039 0.000 2.608 16 A HA 0.660 4.980 4.320 0.000 0.000 0.292 16 A C -1.235 176.357 177.584 0.013 0.000 1.066 16 A CA -0.138 51.918 52.037 0.032 0.000 0.676 16 A CB 0.840 19.865 19.000 0.042 0.000 1.277 16 A HN 1.134 nan 8.150 nan 0.000 0.413 17 D N -0.413 119.984 120.400 -0.006 0.000 2.423 17 D HA 0.365 5.005 4.640 0.000 0.000 0.255 17 D C 0.727 177.018 176.300 -0.014 0.000 1.174 17 D CA 0.536 54.516 54.000 -0.033 0.000 1.008 17 D CB 1.087 41.848 40.800 -0.065 0.000 1.101 17 D HN 0.697 nan 8.370 nan 0.000 0.516 18 T N -3.384 111.155 114.554 -0.024 0.000 3.129 18 T HA 0.140 4.490 4.350 0.000 0.000 0.267 18 T C 0.763 175.461 174.700 -0.003 0.000 1.018 18 T CA -0.661 61.437 62.100 -0.003 0.000 0.903 18 T CB 0.019 68.887 68.868 0.001 0.000 1.067 18 T HN 0.457 nan 8.240 nan 0.000 0.549 19 R N 1.011 121.501 120.500 -0.016 0.000 2.357 19 R HA 0.579 4.919 4.340 0.000 0.000 0.296 19 R C -0.904 175.398 176.300 0.003 0.000 1.052 19 R CA -0.246 55.847 56.100 -0.011 0.000 0.988 19 R CB 0.780 31.064 30.300 -0.026 0.000 1.025 19 R HN 0.155 nan 8.270 nan 0.000 0.469 20 S N 1.815 117.520 115.700 0.009 0.000 2.532 20 S HA 0.496 4.966 4.470 0.000 0.000 0.299 20 S C -1.267 173.340 174.600 0.011 0.000 1.105 20 S CA -0.522 57.687 58.200 0.016 0.000 1.018 20 S CB 1.493 64.709 63.200 0.025 0.000 1.021 20 S HN 0.746 nan 8.310 nan 0.000 0.483 21 T N 1.803 116.363 114.554 0.010 0.000 2.909 21 T HA 0.595 4.945 4.350 0.000 0.000 0.299 21 T C -1.541 173.164 174.700 0.008 0.000 1.073 21 T CA -0.943 61.162 62.100 0.007 0.000 0.999 21 T CB 1.524 70.394 68.868 0.003 0.000 1.098 21 T HN 0.556 nan 8.240 nan 0.000 0.477 22 Q N 2.046 121.850 119.800 0.007 0.000 2.413 22 Q HA 0.555 4.895 4.340 0.000 0.000 0.258 22 Q C 0.941 176.944 176.000 0.005 0.000 1.037 22 Q CA -0.694 55.114 55.803 0.007 0.000 0.764 22 Q CB 1.335 30.077 28.738 0.007 0.000 1.217 22 Q HN 1.354 nan 8.270 nan 0.000 0.490 23 G N 4.137 112.940 108.800 0.004 0.000 2.583 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 23 G C -1.701 173.201 174.900 0.003 0.000 1.203 23 G CA 0.022 45.124 45.100 0.004 0.000 0.987 23 G HN 0.606 nan 8.290 nan 0.000 0.554 24 P HA 0.361 nan 4.420 nan 0.000 0.261 24 P C 0.104 177.407 177.300 0.005 0.000 1.352 24 P CA 0.087 63.190 63.100 0.004 0.000 0.891 24 P CB 0.251 31.953 31.700 0.005 0.000 1.383 25 I N 0.650 121.223 120.570 0.005 0.000 2.392 25 I HA 0.180 4.350 4.170 0.000 0.000 0.295 25 I C 0.447 176.567 176.117 0.006 0.000 0.985 25 I CA -1.145 60.158 61.300 0.005 0.000 1.221 25 I CB 2.123 40.126 38.000 0.005 0.000 1.366 25 I HN -0.315 nan 8.210 nan 0.000 0.467 26 V N 6.321 126.239 119.914 0.006 0.000 2.389 26 V HA 0.246 4.366 4.120 0.000 0.000 0.264 26 V C 1.171 177.270 176.094 0.009 0.000 1.049 26 V CA -0.043 62.260 62.300 0.006 0.000 0.932 26 V CB 0.805 32.631 31.823 0.006 0.000 1.011 26 V HN 1.003 nan 8.190 nan 0.000 0.475 27 A N 3.869 126.695 122.820 0.010 0.000 1.878 27 A HA 0.072 4.392 4.320 0.000 0.000 0.213 27 A C 0.958 178.551 177.584 0.016 0.000 1.192 27 A CA 0.759 52.804 52.037 0.013 0.000 0.619 27 A CB 0.050 19.058 19.000 0.014 0.000 0.837 27 A HN 0.685 nan 8.150 nan 0.000 0.446 28 D N -1.034 119.376 120.400 0.017 0.000 2.549 28 D HA 0.374 5.015 4.640 0.000 0.000 0.251 28 D C 0.151 176.461 176.300 0.017 0.000 1.153 28 D CA -0.349 53.664 54.000 0.021 0.000 0.861 28 D CB 1.302 42.119 40.800 0.029 0.000 1.207 28 D HN 0.111 nan 8.370 nan 0.000 0.543 29 K N 1.892 122.301 120.400 0.015 0.000 2.459 29 K HA 0.071 4.391 4.320 0.000 0.000 0.193 29 K C 0.590 177.195 176.600 0.008 0.000 1.030 29 K CA 0.252 56.545 56.287 0.009 0.000 1.026 29 K CB 0.287 32.792 32.500 0.009 0.000 0.809 29 K HN 0.305 nan 8.250 nan 0.000 0.504 30 N N 0.959 119.670 118.700 0.018 0.000 2.651 30 N HA 0.050 4.790 4.740 0.000 0.000 0.277 30 N C -0.714 174.819 175.510 0.039 0.000 1.787 30 N CA -0.452 52.611 53.050 0.022 0.000 0.818 30 N CB 0.418 38.918 38.487 0.022 0.000 1.316 30 N HN 0.144 nan 8.380 nan 0.000 0.503 31 C N 0.056 119.381 119.300 0.042 0.000 2.480 31 C HA 0.870 5.330 4.460 0.000 0.000 0.358 31 C C 0.962 175.996 174.990 0.072 0.000 1.309 31 C CA -0.509 58.548 59.018 0.064 0.000 2.465 31 C CB 0.315 28.093 27.740 0.062 0.000 2.379 31 C HN 0.463 nan 8.230 nan 0.000 0.642 32 A N 1.564 124.444 122.820 0.100 0.000 2.258 32 A HA 0.561 4.881 4.320 0.000 0.000 0.316 32 A C 0.572 178.134 177.584 -0.036 0.000 1.279 32 A CA -0.624 51.454 52.037 0.067 0.000 0.876 32 A CB 0.326 19.403 19.000 0.129 0.000 1.170 32 A HN 0.971 nan 8.150 nan 0.000 0.520 33 K N 1.471 121.835 120.400 -0.060 0.000 2.353 33 K HA 0.174 4.494 4.320 0.000 0.000 0.195 33 K C -0.559 175.937 176.600 -0.174 0.000 1.031 33 K CA 0.023 56.270 56.287 -0.067 0.000 1.079 33 K CB 0.177 32.689 32.500 0.019 0.000 0.857 33 K HN 0.462 nan 8.250 nan 0.000 0.535 34 L N 2.349 123.437 121.223 -0.226 0.000 2.255 34 L HA 0.208 4.548 4.340 0.000 0.000 0.289 34 L C -0.572 176.079 176.870 -0.365 0.000 1.046 34 L CA 0.054 54.843 54.840 -0.084 0.000 0.816 34 L CB 0.317 42.500 42.059 0.207 0.000 1.197 34 L HN 0.091 nan 8.230 nan 0.000 0.427 35 H N 2.859 121.974 119.070 0.074 0.000 2.679 35 H HA 0.383 4.939 4.556 0.000 0.000 0.360 35 H C -0.331 174.716 175.328 -0.467 0.000 1.105 35 H CA -0.777 55.162 56.048 -0.182 0.000 1.196 35 H CB 2.071 31.752 29.762 -0.136 0.000 1.636 35 H HN 0.466 nan 8.280 nan 0.000 0.531 36 R N 2.313 122.291 120.500 -0.870 0.000 2.543 36 R HA 0.184 4.524 4.340 0.000 0.000 0.277 36 R C 0.158 176.116 176.300 -0.569 0.000 1.074 36 R CA 0.067 55.402 56.100 -1.275 0.000 1.076 36 R CB 0.351 29.763 30.300 -1.481 0.000 0.993 36 R HN 0.659 nan 8.270 nan 0.000 0.459 37 I N 1.062 121.363 120.570 -0.449 0.000 3.718 37 I HA 0.035 4.205 4.170 0.000 0.000 0.297 37 I C 0.255 176.256 176.117 -0.194 0.000 1.220 37 I CA 0.240 61.400 61.300 -0.234 0.000 1.381 37 I CB 0.659 38.577 38.000 -0.136 0.000 1.238 37 I HN 0.751 nan 8.210 nan 0.000 0.448 38 S N -0.899 114.681 115.700 -0.200 0.000 2.671 38 S HA 0.438 4.908 4.470 0.000 0.000 0.277 38 S C -2.394 172.146 174.600 -0.100 0.000 1.165 38 S CA -1.081 57.055 58.200 -0.106 0.000 0.822 38 S CB 1.421 64.604 63.200 -0.029 0.000 1.150 38 S HN -0.275 nan 8.310 nan 0.000 0.479 39 P HA -0.044 nan 4.420 nan 0.000 0.216 39 P C 0.466 177.933 177.300 0.279 0.000 1.153 39 P CA 1.503 64.671 63.100 0.114 0.000 0.858 39 P CB 0.019 31.784 31.700 0.108 0.000 0.789 40 K N -1.392 119.134 120.400 0.211 0.000 2.455 40 K HA 0.266 4.586 4.320 0.000 0.000 0.206 40 K C 0.075 176.852 176.600 0.296 0.000 1.027 40 K CA -0.040 56.414 56.287 0.279 0.000 1.113 40 K CB 0.454 33.058 32.500 0.174 0.000 0.850 40 K HN 0.179 nan 8.250 nan 0.000 0.503 41 I N 1.251 121.957 120.570 0.225 0.000 2.495 41 I HA 0.255 4.425 4.170 0.000 0.000 0.277 41 I C -0.964 175.210 176.117 0.096 0.000 1.045 41 I CA -0.825 60.580 61.300 0.174 0.000 1.135 41 I CB 0.603 38.645 38.000 0.069 0.000 1.241 41 I HN -0.043 nan 8.210 nan 0.000 0.469 42 W N 5.402 126.719 121.300 0.028 0.000 2.415 42 W HA 0.643 5.303 4.660 0.000 0.000 0.355 42 W C 0.013 176.551 176.519 0.031 0.000 1.161 42 W CA -0.562 56.792 57.345 0.015 0.000 1.315 42 W CB 1.242 30.704 29.460 0.003 0.000 1.261 42 W HN 0.355 nan 8.180 nan 0.000 0.636 43 C N 1.911 121.338 119.300 0.211 0.000 2.686 43 C HA 0.885 5.345 4.460 0.000 0.000 0.318 43 C C -0.617 174.462 174.990 0.148 0.000 1.160 43 C CA -0.584 58.522 59.018 0.147 0.000 1.396 43 C CB -0.147 27.637 27.740 0.074 0.000 1.924 43 C HN 0.777 nan 8.230 nan 0.000 0.471 44 A N 3.670 126.571 122.820 0.134 0.000 2.318 44 A HA 0.888 5.208 4.320 0.000 0.000 0.324 44 A C 0.084 177.734 177.584 0.109 0.000 1.170 44 A CA 0.127 52.230 52.037 0.110 0.000 0.810 44 A CB 0.971 20.036 19.000 0.108 0.000 1.198 44 A HN 1.688 nan 8.150 nan 0.000 0.484 45 G N 0.024 108.886 108.800 0.102 0.000 2.453 45 G HA2 0.791 4.751 3.960 0.000 0.000 0.323 45 G HA3 0.791 4.751 3.960 0.000 0.000 0.323 45 G C -0.534 174.430 174.900 0.107 0.000 1.198 45 G CA 0.028 45.197 45.100 0.116 0.000 0.959 45 G HN 1.584 nan 8.290 nan 0.000 0.482 46 A N -0.343 122.557 122.820 0.133 0.000 2.556 46 A HA 1.047 5.367 4.320 0.000 0.000 0.294 46 A C 0.500 178.181 177.584 0.160 0.000 1.091 46 A CA 0.403 52.503 52.037 0.105 0.000 0.704 46 A CB 1.350 20.389 19.000 0.065 0.000 1.300 46 A HN 2.639 nan 8.150 nan 0.000 0.406 47 G N -0.413 108.442 108.800 0.092 0.000 2.601 47 G HA2 0.042 4.002 3.960 0.000 0.000 0.224 47 G HA3 0.042 4.002 3.960 0.000 0.000 0.224 47 G C 0.010 174.969 174.900 0.099 0.000 1.171 47 G CA -0.020 45.161 45.100 0.135 0.000 1.009 47 G HN 1.560 nan 8.290 nan 0.000 0.589 48 T N 2.343 116.963 114.554 0.110 0.000 2.776 48 T HA 0.521 4.872 4.350 0.000 0.000 0.292 48 T C 1.726 176.456 174.700 0.051 0.000 0.921 48 T CA 1.085 63.222 62.100 0.062 0.000 1.038 48 T CB 0.872 69.768 68.868 0.046 0.000 0.910 48 T HN 1.622 nan 8.240 nan 0.000 0.536 49 A N 3.981 126.828 122.820 0.047 0.000 1.915 49 A HA -0.185 4.135 4.320 0.000 0.000 0.220 49 A C 2.558 180.158 177.584 0.027 0.000 1.198 49 A CA 2.220 54.285 52.037 0.047 0.000 0.647 49 A CB -1.042 17.984 19.000 0.044 0.000 0.825 49 A HN 0.882 nan 8.150 nan 0.000 0.456 50 A N -0.763 122.064 122.820 0.011 0.000 1.933 50 A HA -0.169 4.151 4.320 0.000 0.000 0.218 50 A C 1.818 179.390 177.584 -0.021 0.000 1.175 50 A CA 1.930 53.962 52.037 -0.010 0.000 0.628 50 A CB -0.533 18.459 19.000 -0.014 0.000 0.814 50 A HN 0.500 nan 8.150 nan 0.000 0.444 51 D N -0.462 119.931 120.400 -0.012 0.000 2.097 51 D HA -0.112 4.528 4.640 0.000 0.000 0.197 51 D C 2.439 178.729 176.300 -0.018 0.000 0.984 51 D CA 2.204 56.190 54.000 -0.025 0.000 0.826 51 D CB -0.667 40.120 40.800 -0.022 0.000 0.973 51 D HN 0.607 nan 8.370 nan 0.000 0.460 52 T N -0.804 113.757 114.554 0.012 0.000 2.708 52 T HA -0.193 4.157 4.350 0.000 0.000 0.266 52 T C 1.918 176.622 174.700 0.007 0.000 1.037 52 T CA 1.597 63.714 62.100 0.027 0.000 1.146 52 T CB -0.262 68.651 68.868 0.075 0.000 0.865 52 T HN 0.001 nan 8.240 nan 0.000 0.435 53 E N 1.999 122.196 120.200 -0.004 0.000 2.051 53 E HA 0.029 4.379 4.350 0.000 0.000 0.192 53 E C 2.380 178.917 176.600 -0.104 0.000 0.991 53 E CA 1.409 57.767 56.400 -0.070 0.000 0.799 53 E CB -0.881 28.770 29.700 -0.082 0.000 0.748 53 E HN 0.624 nan 8.360 nan 0.000 0.449 54 A N 0.087 122.857 122.820 -0.083 0.000 1.933 54 A HA -0.121 4.199 4.320 0.000 0.000 0.218 54 A C 2.500 180.012 177.584 -0.119 0.000 1.175 54 A CA 1.530 53.509 52.037 -0.097 0.000 0.628 54 A CB -0.790 18.161 19.000 -0.081 0.000 0.814 54 A HN 0.264 nan 8.150 nan 0.000 0.444 55 V N -0.610 119.240 119.914 -0.106 0.000 2.548 55 V HA -0.143 3.977 4.120 0.000 0.000 0.249 55 V C 2.621 178.632 176.094 -0.138 0.000 1.055 55 V CA 2.526 64.740 62.300 -0.143 0.000 1.065 55 V CB -0.586 31.191 31.823 -0.076 0.000 0.681 55 V HN 0.617 nan 8.190 nan 0.000 0.462 56 T N -0.346 114.148 114.554 -0.100 0.000 2.821 56 T HA -0.207 4.144 4.350 0.000 0.000 0.267 56 T C 1.765 176.387 174.700 -0.130 0.000 1.046 56 T CA 1.692 63.734 62.100 -0.096 0.000 1.139 56 T CB -0.135 68.695 68.868 -0.064 0.000 0.871 56 T HN 0.590 nan 8.240 nan 0.000 0.454 57 Q N -0.081 119.633 119.800 -0.144 0.000 2.187 57 Q HA 0.103 4.443 4.340 0.000 0.000 0.199 57 Q C 2.238 178.159 176.000 -0.133 0.000 0.957 57 Q CA 0.576 56.293 55.803 -0.144 0.000 0.857 57 Q CB -0.192 28.459 28.738 -0.145 0.000 0.929 57 Q HN 0.317 nan 8.270 nan 0.000 0.453 58 L N 0.582 121.714 121.223 -0.151 0.000 2.005 58 L HA -0.143 4.197 4.340 0.000 0.000 0.207 58 L C 1.895 178.672 176.870 -0.156 0.000 1.072 58 L CA 1.587 56.329 54.840 -0.163 0.000 0.744 58 L CB -0.349 41.568 42.059 -0.237 0.000 0.895 58 L HN 0.088 nan 8.230 nan 0.000 0.433 59 I N 0.300 120.766 120.570 -0.173 0.000 2.315 59 I HA -0.135 4.035 4.170 0.000 0.000 0.248 59 I C 2.507 178.558 176.117 -0.111 0.000 1.117 59 I CA 1.439 62.654 61.300 -0.142 0.000 1.404 59 I CB -1.428 36.492 38.000 -0.135 0.000 1.071 59 I HN 0.346 nan 8.210 nan 0.000 0.419 60 G N -1.091 107.640 108.800 -0.114 0.000 2.440 60 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 60 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 60 G C 1.838 176.688 174.900 -0.083 0.000 1.154 60 G CA 1.116 46.152 45.100 -0.106 0.000 0.767 60 G HN 0.431 nan 8.290 nan 0.000 0.552 61 S N 0.845 116.495 115.700 -0.083 0.000 2.356 61 S HA -0.154 4.316 4.470 0.000 0.000 0.223 61 S C 2.332 176.909 174.600 -0.040 0.000 1.032 61 S CA 1.680 59.844 58.200 -0.060 0.000 1.005 61 S CB -0.392 62.770 63.200 -0.064 0.000 0.867 61 S HN 0.405 nan 8.310 nan 0.000 0.449 62 N N 1.342 120.012 118.700 -0.049 0.000 2.244 62 N HA -0.008 4.732 4.740 0.000 0.000 0.183 62 N C 1.722 177.231 175.510 -0.002 0.000 1.016 62 N CA 0.953 53.986 53.050 -0.028 0.000 0.866 62 N CB -0.428 38.030 38.487 -0.049 0.000 0.980 62 N HN 0.378 nan 8.380 nan 0.000 0.430 63 I N 1.696 122.248 120.570 -0.029 0.000 2.315 63 I HA -0.186 3.984 4.170 0.000 0.000 0.248 63 I C 2.402 178.545 176.117 0.044 0.000 1.117 63 I CA 0.977 62.269 61.300 -0.012 0.000 1.404 63 I CB -0.849 37.122 38.000 -0.049 0.000 1.071 63 I HN 0.280 nan 8.210 nan 0.000 0.419 64 E N 1.087 121.297 120.200 0.016 0.000 2.051 64 E HA -0.209 4.141 4.350 0.000 0.000 0.192 64 E C 2.444 179.077 176.600 0.054 0.000 0.991 64 E CA 1.081 57.496 56.400 0.026 0.000 0.799 64 E CB -0.057 29.642 29.700 -0.001 0.000 0.748 64 E HN 0.406 nan 8.360 nan 0.000 0.449 65 L N 0.592 121.845 121.223 0.051 0.000 2.079 65 L HA -0.221 4.119 4.340 0.000 0.000 0.210 65 L C 2.913 179.846 176.870 0.105 0.000 1.081 65 L CA 1.423 56.303 54.840 0.066 0.000 0.752 65 L CB -0.753 41.332 42.059 0.044 0.000 0.896 65 L HN 0.397 nan 8.230 nan 0.000 0.433 66 H N -0.641 118.434 119.070 0.008 0.000 2.326 66 H HA -0.172 4.384 4.556 0.000 0.000 0.301 66 H C 2.483 177.849 175.328 0.063 0.000 1.081 66 H CA 1.830 57.883 56.048 0.008 0.000 1.334 66 H CB 0.242 29.986 29.762 -0.029 0.000 1.385 66 H HN 0.243 nan 8.280 nan 0.000 0.504 67 S N 0.005 115.810 115.700 0.176 0.000 2.365 67 S HA -0.138 4.332 4.470 0.000 0.000 0.225 67 S C 2.287 176.921 174.600 0.056 0.000 1.039 67 S CA 1.292 59.560 58.200 0.113 0.000 1.033 67 S CB -0.326 62.931 63.200 0.095 0.000 0.887 67 S HN 0.266 nan 8.310 nan 0.000 0.447 68 L N 0.470 121.729 121.223 0.060 0.000 2.017 68 L HA -0.003 4.338 4.340 0.000 0.000 0.208 68 L C 2.210 179.106 176.870 0.043 0.000 1.073 68 L CA 1.884 56.750 54.840 0.043 0.000 0.745 68 L CB -1.605 40.482 42.059 0.046 0.000 0.894 68 L HN 0.527 nan 8.230 nan 0.000 0.432 69 Y N 0.390 120.640 120.300 -0.082 0.000 2.242 69 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 69 Y C 2.533 178.351 175.900 -0.138 0.000 1.137 69 Y CA 1.885 59.920 58.100 -0.109 0.000 1.181 69 Y CB -0.181 38.201 38.460 -0.130 0.000 0.989 69 Y HN 0.367 nan 8.280 nan 0.000 0.527 70 T N -4.472 110.118 114.554 0.060 0.000 3.060 70 T HA 0.139 4.489 4.350 0.000 0.000 0.249 70 T C 0.924 175.615 174.700 -0.016 0.000 1.079 70 T CA 0.517 62.615 62.100 -0.003 0.000 1.013 70 T CB -0.386 68.417 68.868 -0.109 0.000 0.975 70 T HN 0.192 nan 8.240 nan 0.000 0.518 71 S N 0.812 116.505 115.700 -0.012 0.000 3.587 71 S HA -0.152 4.318 4.470 0.000 0.000 0.337 71 S C 0.153 174.761 174.600 0.014 0.000 1.119 71 S CA 0.550 58.747 58.200 -0.006 0.000 0.976 71 S CB -1.285 61.901 63.200 -0.023 0.000 0.922 71 S HN 0.772 nan 8.310 nan 0.000 0.503 72 R N 0.280 120.798 120.500 0.031 0.000 2.888 72 R HA 0.469 4.809 4.340 0.000 0.000 0.266 72 R C -0.552 175.787 176.300 0.065 0.000 1.020 72 R CA -1.091 55.037 56.100 0.048 0.000 0.963 72 R CB 0.770 31.106 30.300 0.059 0.000 1.197 72 R HN 0.076 nan 8.270 nan 0.000 0.481 73 E N 1.973 122.211 120.200 0.064 0.000 2.383 73 E HA 0.154 4.504 4.350 0.000 0.000 0.264 73 E C -2.174 174.474 176.600 0.081 0.000 1.050 73 E CA -1.721 54.720 56.400 0.068 0.000 0.896 73 E CB 0.325 30.064 29.700 0.065 0.000 0.982 73 E HN 0.233 nan 8.360 nan 0.000 0.424 74 P HA 0.131 nan 4.420 nan 0.000 0.271 74 P C -0.389 176.939 177.300 0.046 0.000 1.218 74 P CA 0.136 63.275 63.100 0.065 0.000 0.780 74 P CB 0.642 32.366 31.700 0.041 0.000 0.901 75 R N 1.472 121.981 120.500 0.015 0.000 2.604 75 R HA 0.295 4.635 4.340 0.000 0.000 0.287 75 R C 1.047 177.325 176.300 -0.037 0.000 0.970 75 R CA -0.874 55.222 56.100 -0.008 0.000 0.946 75 R CB 1.095 31.377 30.300 -0.029 0.000 1.127 75 R HN 0.159 nan 8.270 nan 0.000 0.473 76 V N 2.073 121.964 119.914 -0.038 0.000 2.332 76 V HA -0.236 3.884 4.120 0.000 0.000 0.248 76 V C 2.316 178.407 176.094 -0.004 0.000 1.055 76 V CA 2.145 64.459 62.300 0.023 0.000 1.038 76 V CB -0.577 31.306 31.823 0.100 0.000 0.651 76 V HN 0.777 nan 8.190 nan 0.000 0.450 77 V N -2.177 117.677 119.914 -0.100 0.000 2.688 77 V HA -0.193 3.927 4.120 0.000 0.000 0.256 77 V C 2.178 178.171 176.094 -0.167 0.000 1.084 77 V CA 2.201 64.401 62.300 -0.166 0.000 1.103 77 V CB -0.992 30.730 31.823 -0.167 0.000 0.688 77 V HN 0.473 nan 8.190 nan 0.000 0.480 78 S N 0.964 116.578 115.700 -0.143 0.000 2.377 78 S HA 0.143 4.613 4.470 0.000 0.000 0.223 78 S C 2.297 176.802 174.600 -0.158 0.000 1.030 78 S CA 1.277 59.369 58.200 -0.179 0.000 0.970 78 S CB -0.449 62.606 63.200 -0.241 0.000 0.830 78 S HN 0.844 nan 8.310 nan 0.000 0.473 79 A N 1.256 124.008 122.820 -0.113 0.000 1.933 79 A HA -0.054 4.266 4.320 0.000 0.000 0.218 79 A C 2.093 179.626 177.584 -0.085 0.000 1.175 79 A CA 1.238 53.223 52.037 -0.086 0.000 0.628 79 A CB -0.616 18.360 19.000 -0.041 0.000 0.814 79 A HN 0.410 nan 8.150 nan 0.000 0.444 80 L N -0.862 120.296 121.223 -0.108 0.000 2.072 80 L HA -0.108 4.232 4.340 0.000 0.000 0.205 80 L C 2.462 179.234 176.870 -0.162 0.000 1.079 80 L CA 2.447 57.191 54.840 -0.160 0.000 0.752 80 L CB -0.529 41.324 42.059 -0.343 0.000 0.906 80 L HN 0.454 nan 8.230 nan 0.000 0.436 81 Q N -1.144 118.555 119.800 -0.168 0.000 2.167 81 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 81 Q C 2.064 178.009 176.000 -0.092 0.000 0.970 81 Q CA 1.817 57.536 55.803 -0.141 0.000 0.855 81 Q CB -0.091 28.560 28.738 -0.144 0.000 0.911 81 Q HN 0.539 nan 8.270 nan 0.000 0.438 82 M N -1.013 118.533 119.600 -0.091 0.000 2.193 82 M HA -0.072 4.408 4.480 0.000 0.000 0.265 82 M C 1.849 178.143 176.300 -0.010 0.000 1.071 82 M CA 1.009 56.275 55.300 -0.057 0.000 1.140 82 M CB -0.130 32.415 32.600 -0.090 0.000 1.369 82 M HN 0.197 nan 8.290 nan 0.000 0.423 83 L N 0.715 121.921 121.223 -0.028 0.000 2.017 83 L HA -0.229 4.111 4.340 0.000 0.000 0.208 83 L C 2.613 179.520 176.870 0.062 0.000 1.073 83 L CA 1.613 56.459 54.840 0.009 0.000 0.745 83 L CB -0.696 41.353 42.059 -0.016 0.000 0.894 83 L HN 0.334 nan 8.230 nan 0.000 0.432 84 K N -0.171 120.238 120.400 0.015 0.000 2.097 84 K HA -0.206 4.114 4.320 0.000 0.000 0.205 84 K C 1.933 178.587 176.600 0.091 0.000 1.050 84 K CA 1.395 57.702 56.287 0.033 0.000 0.938 84 K CB -0.308 32.169 32.500 -0.038 0.000 0.718 84 K HN 0.302 nan 8.250 nan 0.000 0.442 85 Q N -0.439 119.401 119.800 0.066 0.000 2.224 85 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 85 Q C 1.893 177.997 176.000 0.172 0.000 0.970 85 Q CA 1.540 57.400 55.803 0.094 0.000 0.865 85 Q CB -0.131 28.626 28.738 0.032 0.000 0.922 85 Q HN 0.605 nan 8.270 nan 0.000 0.445 86 H N 0.408 119.531 119.070 0.088 0.000 2.343 86 H HA 0.012 4.568 4.556 0.000 0.000 0.303 86 H C 1.802 177.250 175.328 0.200 0.000 1.068 86 H CA 1.174 57.304 56.048 0.136 0.000 1.359 86 H CB -0.004 29.803 29.762 0.075 0.000 1.402 86 H HN 0.079 nan 8.280 nan 0.000 0.515 87 L N -0.719 120.596 121.223 0.153 0.000 2.046 87 L HA -0.147 4.193 4.340 0.000 0.000 0.208 87 L C 2.195 179.086 176.870 0.035 0.000 1.077 87 L CA 1.275 56.150 54.840 0.059 0.000 0.747 87 L CB -0.520 41.564 42.059 0.041 0.000 0.896 87 L HN 0.292 nan 8.230 nan 0.000 0.432 88 F N 1.129 121.066 119.950 -0.022 0.000 2.126 88 F HA -0.270 4.258 4.527 0.000 0.000 0.299 88 F C 2.612 178.370 175.800 -0.070 0.000 1.096 88 F CA 1.793 59.774 58.000 -0.032 0.000 1.255 88 F CB -0.169 38.812 39.000 -0.031 0.000 0.997 88 F HN -0.109 nan 8.300 nan 0.000 0.479 89 K N -0.726 119.641 120.400 -0.056 0.000 2.074 89 K HA -0.248 4.072 4.320 0.000 0.000 0.209 89 K C 1.354 177.661 176.600 -0.489 0.000 1.048 89 K CA 1.910 58.043 56.287 -0.256 0.000 0.926 89 K CB -0.507 31.838 32.500 -0.259 0.000 0.713 89 K HN 0.385 nan 8.250 nan 0.000 0.444 90 Y N 1.943 122.088 120.300 -0.258 0.000 2.470 90 Y HA 0.065 4.615 4.550 0.000 0.000 0.302 90 Y C 0.205 175.970 175.900 -0.225 0.000 1.194 90 Y CA -0.449 57.535 58.100 -0.194 0.000 1.271 90 Y CB -0.091 38.251 38.460 -0.197 0.000 1.092 90 Y HN 0.096 nan 8.280 nan 0.000 0.513 94 H N 0.350 119.327 119.070 -0.154 0.000 2.546 94 H HA 0.226 4.782 4.556 0.000 0.000 0.277 94 H C 0.731 176.004 175.328 -0.091 0.000 1.004 94 H CA 0.445 56.446 56.048 -0.079 0.000 1.231 94 H CB 0.666 30.422 29.762 -0.009 0.000 1.382 94 H HN 0.278 nan 8.280 nan 0.000 0.580 95 I N 1.528 122.067 120.570 -0.051 0.000 2.307 95 I HA 0.115 4.285 4.170 0.000 0.000 0.287 95 I C 0.895 176.940 176.117 -0.121 0.000 1.054 95 I CA -0.446 60.796 61.300 -0.096 0.000 1.218 95 I CB 1.405 39.311 38.000 -0.156 0.000 1.398 95 I HN 0.035 nan 8.210 nan 0.000 0.475 96 G N 6.000 114.764 108.800 -0.060 0.000 3.084 96 G HA2 0.316 4.276 3.960 0.000 0.000 0.254 96 G HA3 0.316 4.276 3.960 0.000 0.000 0.254 96 G C 0.417 175.308 174.900 -0.014 0.000 0.834 96 G CA -0.202 44.887 45.100 -0.017 0.000 1.999 96 G HN 0.651 nan 8.290 nan 0.000 0.611 97 A N 0.871 123.585 122.820 -0.177 0.000 2.290 97 A HA 0.758 5.078 4.320 0.000 0.000 0.310 97 A C -1.261 176.123 177.584 -0.334 0.000 1.202 97 A CA -0.610 51.356 52.037 -0.119 0.000 0.837 97 A CB 0.852 19.809 19.000 -0.072 0.000 1.139 97 A HN 0.418 nan 8.150 nan 0.000 0.509 98 Y N 2.002 122.318 120.300 0.027 0.000 2.329 98 Y HA 0.567 5.117 4.550 0.000 0.000 0.328 98 Y C -0.322 175.619 175.900 0.067 0.000 0.992 98 Y CA -0.378 57.748 58.100 0.044 0.000 1.151 98 Y CB 1.849 40.299 38.460 -0.017 0.000 1.150 98 Y HN 0.563 nan 8.280 nan 0.000 0.450 99 L N 4.388 125.724 121.223 0.188 0.000 2.388 99 L HA 0.620 4.960 4.340 0.000 0.000 0.264 99 L C -1.046 175.922 176.870 0.163 0.000 0.998 99 L CA -1.097 53.835 54.840 0.153 0.000 0.817 99 L CB 2.378 44.499 42.059 0.104 0.000 1.338 99 L HN 0.429 nan 8.230 nan 0.000 0.414 100 I N 3.036 123.693 120.570 0.145 0.000 2.354 100 I HA 0.330 4.500 4.170 0.000 0.000 0.286 100 I C -0.397 175.804 176.117 0.140 0.000 1.007 100 I CA -0.405 60.978 61.300 0.139 0.000 1.167 100 I CB 1.792 39.865 38.000 0.120 0.000 1.320 100 I HN 0.245 nan 8.210 nan 0.000 0.458 101 V N 7.126 127.135 119.914 0.159 0.000 2.417 101 V HA 0.917 5.037 4.120 0.000 0.000 0.291 101 V C -0.265 175.925 176.094 0.159 0.000 1.024 101 V CA -0.098 62.301 62.300 0.165 0.000 0.861 101 V CB 1.464 33.389 31.823 0.170 0.000 0.985 101 V HN 0.867 nan 8.190 nan 0.000 0.436 102 A N 4.521 127.427 122.820 0.144 0.000 2.527 102 A HA 1.091 5.411 4.320 0.000 0.000 0.293 102 A C -0.043 177.630 177.584 0.148 0.000 1.117 102 A CA -0.143 51.954 52.037 0.100 0.000 0.723 102 A CB 1.949 20.990 19.000 0.069 0.000 1.313 102 A HN 2.159 nan 8.150 nan 0.000 0.411 103 G N -1.596 107.276 108.800 0.119 0.000 2.313 103 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 103 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 103 G C -1.161 173.815 174.900 0.127 0.000 1.356 103 G CA 0.296 45.487 45.100 0.151 0.000 0.833 103 G HN 2.119 nan 8.290 nan 0.000 0.552 104 V N -1.700 118.290 119.914 0.126 0.000 2.823 104 V HA 0.975 5.095 4.120 0.000 0.000 0.312 104 V C 0.017 176.189 176.094 0.129 0.000 1.072 104 V CA 0.373 62.735 62.300 0.103 0.000 0.937 104 V CB 1.697 33.544 31.823 0.040 0.000 1.013 104 V HN 1.300 nan 8.190 nan 0.000 0.430 105 D N 0.547 121.032 120.400 0.141 0.000 2.467 105 D HA 0.069 4.709 4.640 0.000 0.000 0.111 105 D C 1.369 177.733 176.300 0.108 0.000 1.441 105 D CA 1.114 55.186 54.000 0.120 0.000 1.444 105 D CB -0.462 40.409 40.800 0.119 0.000 2.206 105 D HN 1.331 nan 8.370 nan 0.000 0.202 106 T N -1.889 112.742 114.554 0.127 0.000 7.416 106 T HA 0.033 4.383 4.350 0.000 0.000 0.282 106 T C 1.192 175.974 174.700 0.136 0.000 1.069 106 T CA 2.490 64.677 62.100 0.145 0.000 2.306 106 T CB -1.832 67.142 68.868 0.177 0.000 2.707 106 T HN 1.782 nan 8.240 nan 0.000 1.230 107 G N -0.309 108.546 108.800 0.091 0.000 2.298 107 G HA2 0.389 4.349 3.960 0.000 0.000 0.309 107 G HA3 0.389 4.349 3.960 0.000 0.000 0.309 107 G C -0.508 174.251 174.900 -0.235 0.000 1.279 107 G CA 0.004 45.047 45.100 -0.095 0.000 1.042 107 G HN 1.771 nan 8.290 nan 0.000 0.480 108 S N -0.155 115.279 115.700 -0.445 0.000 2.509 108 S HA 0.844 5.314 4.470 0.000 0.000 0.297 108 S C -0.505 173.651 174.600 -0.740 0.000 1.118 108 S CA -0.531 57.424 58.200 -0.409 0.000 1.074 108 S CB 1.534 64.548 63.200 -0.310 0.000 1.038 108 S HN 0.912 nan 8.310 nan 0.000 0.498 109 H N 1.263 120.219 119.070 -0.190 0.000 2.821 109 H HA 0.666 5.222 4.556 0.000 0.000 0.373 109 H C -1.488 173.545 175.328 -0.491 0.000 1.165 109 H CA -0.834 54.976 56.048 -0.396 0.000 1.154 109 H CB 1.882 31.407 29.762 -0.396 0.000 1.765 109 H HN 0.571 nan 8.280 nan 0.000 0.549 110 L N 2.495 123.316 121.223 -0.671 0.000 2.482 110 L HA 0.470 4.810 4.340 0.000 0.000 0.269 110 L C -1.976 174.517 176.870 -0.629 0.000 0.967 110 L CA -0.339 54.218 54.840 -0.473 0.000 0.851 110 L CB 0.799 42.718 42.059 -0.233 0.000 1.242 110 L HN 0.385 nan 8.230 nan 0.000 0.404 111 F N 1.433 121.389 119.950 0.010 0.000 2.675 111 F HA 0.864 5.391 4.527 0.000 0.000 0.324 111 F C 0.098 175.900 175.800 0.003 0.000 1.106 111 F CA -0.498 57.492 58.000 -0.016 0.000 0.970 111 F CB 2.223 41.212 39.000 -0.019 0.000 1.385 111 F HN 0.467 nan 8.300 nan 0.000 0.489 112 S N 0.648 116.482 115.700 0.223 0.000 2.546 112 S HA 0.910 5.380 4.470 0.000 0.000 0.274 112 S C -1.376 173.287 174.600 0.106 0.000 1.121 112 S CA -0.691 57.602 58.200 0.155 0.000 0.887 112 S CB 1.766 65.046 63.200 0.134 0.000 1.094 112 S HN 0.531 nan 8.310 nan 0.000 0.474 113 I N 1.761 122.421 120.570 0.149 0.000 2.647 113 I HA 0.468 4.638 4.170 0.000 0.000 0.295 113 I C -0.353 175.917 176.117 0.256 0.000 1.078 113 I CA -0.767 60.593 61.300 0.101 0.000 1.048 113 I CB 2.275 40.304 38.000 0.047 0.000 1.239 113 I HN 0.729 nan 8.210 nan 0.000 0.421 114 H N 2.072 121.136 119.070 -0.009 0.000 2.567 114 H HA 0.381 4.937 4.556 0.000 0.000 0.345 114 H C 0.784 175.905 175.328 -0.346 0.000 1.169 114 H CA -0.666 55.319 56.048 -0.104 0.000 1.227 114 H CB 2.358 32.203 29.762 0.138 0.000 1.607 114 H HN 0.798 nan 8.280 nan 0.000 0.534 115 A N 1.099 123.464 122.820 -0.759 0.000 1.958 115 A HA -0.240 4.080 4.320 0.000 0.000 0.221 115 A C 1.580 178.972 177.584 -0.320 0.000 1.178 115 A CA 1.598 53.265 52.037 -0.617 0.000 0.642 115 A CB -0.627 17.926 19.000 -0.746 0.000 0.816 115 A HN 0.748 nan 8.150 nan 0.000 0.453 116 H N -1.789 117.226 119.070 -0.092 0.000 2.547 116 H HA 0.158 4.714 4.556 0.000 0.000 0.272 116 H C 1.702 177.064 175.328 0.056 0.000 0.989 116 H CA 1.031 57.053 56.048 -0.044 0.000 1.214 116 H CB 0.176 29.937 29.762 -0.001 0.000 1.389 116 H HN 0.695 nan 8.280 nan 0.000 0.577 117 G N 0.999 109.899 108.800 0.166 0.000 2.192 117 G HA2 -0.255 3.705 3.960 0.000 0.000 0.193 117 G HA3 -0.255 3.705 3.960 0.000 0.000 0.193 117 G C 0.300 175.271 174.900 0.118 0.000 0.999 117 G CA 0.234 45.447 45.100 0.188 0.000 0.659 117 G HN 0.478 nan 8.290 nan 0.000 0.503 118 S N 0.438 116.192 115.700 0.090 0.000 2.562 118 S HA 0.779 5.249 4.470 0.000 0.000 0.275 118 S C 0.153 174.693 174.600 -0.100 0.000 1.281 118 S CA 0.527 58.717 58.200 -0.017 0.000 1.045 118 S CB 2.014 65.196 63.200 -0.030 0.000 0.962 118 S HN 1.398 nan 8.310 nan 0.000 0.503 119 T N -0.544 113.933 114.554 -0.128 0.000 2.908 119 T HA 0.695 5.045 4.350 0.000 0.000 0.290 119 T C -1.461 173.159 174.700 -0.134 0.000 1.034 119 T CA -0.868 61.148 62.100 -0.140 0.000 1.010 119 T CB 1.595 70.355 68.868 -0.181 0.000 1.068 119 T HN 0.629 nan 8.240 nan 0.000 0.481 120 D N 0.399 120.751 120.400 -0.081 0.000 2.732 120 D HA 0.516 5.157 4.640 0.000 0.000 0.229 120 D C -1.144 175.200 176.300 0.074 0.000 1.152 120 D CA -0.399 53.572 54.000 -0.048 0.000 0.854 120 D CB 2.842 43.585 40.800 -0.096 0.000 1.590 120 D HN 0.571 nan 8.370 nan 0.000 0.468 121 V N -0.078 119.869 119.914 0.055 0.000 2.628 121 V HA 0.965 5.085 4.120 0.000 0.000 0.306 121 V C -0.342 175.672 176.094 -0.132 0.000 1.045 121 V CA 0.032 62.382 62.300 0.082 0.000 0.905 121 V CB 1.453 33.376 31.823 0.166 0.000 0.997 121 V HN 0.719 nan 8.190 nan 0.000 0.436 122 G N 3.663 112.316 108.800 -0.246 0.000 2.550 122 G HA2 0.349 4.309 3.960 0.000 0.000 0.293 122 G HA3 0.349 4.309 3.960 0.000 0.000 0.293 122 G C -1.009 173.637 174.900 -0.423 0.000 1.402 122 G CA -0.195 44.675 45.100 -0.383 0.000 0.784 122 G HN 0.691 nan 8.290 nan 0.000 0.482 123 Y N -0.564 119.575 120.300 -0.269 0.000 2.490 123 Y HA 0.266 4.816 4.550 0.000 0.000 0.285 123 Y C 0.545 176.441 175.900 -0.007 0.000 1.117 123 Y CA 0.712 58.761 58.100 -0.085 0.000 1.262 123 Y CB 0.458 38.913 38.460 -0.007 0.000 1.043 123 Y HN 0.531 nan 8.280 nan 0.000 0.553 124 Y N -1.603 118.597 120.300 -0.166 0.000 2.442 124 Y HA 0.712 5.262 4.550 0.000 0.000 0.330 124 Y C -1.805 174.039 175.900 -0.094 0.000 1.100 124 Y CA -2.399 55.627 58.100 -0.123 0.000 1.034 124 Y CB 0.522 38.840 38.460 -0.237 0.000 1.285 124 Y HN -0.225 nan 8.280 nan 0.000 0.440 125 L N 3.133 124.365 121.223 0.015 0.000 2.409 125 L HA 0.940 5.280 4.340 0.000 0.000 0.255 125 L C -0.760 176.153 176.870 0.072 0.000 1.027 125 L CA -1.121 53.711 54.840 -0.013 0.000 0.834 125 L CB 2.776 44.824 42.059 -0.019 0.000 1.426 125 L HN 0.899 nan 8.230 nan 0.000 0.411 126 S N 0.557 116.298 115.700 0.068 0.000 2.537 126 S HA 0.847 5.317 4.470 0.000 0.000 0.271 126 S C -1.424 173.218 174.600 0.069 0.000 1.148 126 S CA -0.804 57.442 58.200 0.076 0.000 0.868 126 S CB 1.725 64.972 63.200 0.079 0.000 1.115 126 S HN 0.542 nan 8.310 nan 0.000 0.461 127 L N 1.129 122.388 121.223 0.060 0.000 2.359 127 L HA 0.928 5.268 4.340 0.000 0.000 0.256 127 L C 0.495 177.359 176.870 -0.009 0.000 1.026 127 L CA -0.152 54.707 54.840 0.031 0.000 0.828 127 L CB 2.038 44.144 42.059 0.078 0.000 1.406 127 L HN 1.465 nan 8.230 nan 0.000 0.413 128 G N 0.134 108.887 108.800 -0.077 0.000 2.603 128 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 128 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 128 G C 0.418 175.272 174.900 -0.076 0.000 1.286 128 G CA -0.099 44.950 45.100 -0.085 0.000 0.871 128 G HN 0.887 nan 8.290 nan 0.000 0.568 129 S N -1.076 114.583 115.700 -0.067 0.000 2.419 129 S HA 0.047 4.517 4.470 0.000 0.000 0.235 129 S C 2.364 176.948 174.600 -0.028 0.000 1.019 129 S CA 2.087 60.257 58.200 -0.050 0.000 0.982 129 S CB -0.272 62.904 63.200 -0.040 0.000 0.789 129 S HN 2.155 nan 8.310 nan 0.000 0.490 130 G N 0.696 109.484 108.800 -0.021 0.000 2.813 130 G HA2 0.030 3.990 3.960 0.000 0.000 0.209 130 G HA3 0.030 3.990 3.960 0.000 0.000 0.209 130 G C 1.246 176.149 174.900 0.005 0.000 1.150 130 G CA 0.515 45.611 45.100 -0.007 0.000 0.785 130 G HN 0.539 nan 8.290 nan 0.000 0.535 131 S N 0.313 116.011 115.700 -0.002 0.000 2.390 131 S HA -0.238 4.232 4.470 0.000 0.000 0.234 131 S C 2.357 176.972 174.600 0.024 0.000 1.063 131 S CA 1.741 59.948 58.200 0.010 0.000 1.108 131 S CB -0.226 62.968 63.200 -0.010 0.000 0.975 131 S HN 0.191 nan 8.310 nan 0.000 0.442 132 L N 1.368 122.601 121.223 0.017 0.000 2.056 132 L HA 0.088 4.428 4.340 0.000 0.000 0.207 132 L C 2.791 179.681 176.870 0.033 0.000 1.078 132 L CA 1.785 56.639 54.840 0.025 0.000 0.749 132 L CB -1.198 40.871 42.059 0.016 0.000 0.901 132 L HN 0.423 nan 8.230 nan 0.000 0.433 133 A N -0.640 122.200 122.820 0.033 0.000 1.877 133 A HA -0.139 4.181 4.320 0.000 0.000 0.216 133 A C 2.504 180.120 177.584 0.052 0.000 1.186 133 A CA 1.784 53.847 52.037 0.044 0.000 0.620 133 A CB -0.971 18.058 19.000 0.048 0.000 0.822 133 A HN 0.376 nan 8.150 nan 0.000 0.443 134 A N -0.997 121.855 122.820 0.052 0.000 1.877 134 A HA -0.151 4.170 4.320 0.000 0.000 0.216 134 A C 2.180 179.810 177.584 0.077 0.000 1.186 134 A CA 2.367 54.444 52.037 0.067 0.000 0.620 134 A CB -0.544 18.495 19.000 0.065 0.000 0.822 134 A HN 0.547 nan 8.150 nan 0.000 0.443 135 M N 0.384 120.031 119.600 0.077 0.000 2.202 135 M HA -0.067 4.413 4.480 0.000 0.000 0.262 135 M C 2.051 178.394 176.300 0.072 0.000 1.063 135 M CA 1.484 56.843 55.300 0.098 0.000 1.097 135 M CB -0.762 31.890 32.600 0.086 0.000 1.382 135 M HN 0.403 nan 8.290 nan 0.000 0.413 136 A N -1.133 121.713 122.820 0.044 0.000 1.902 136 A HA -0.093 4.227 4.320 0.000 0.000 0.217 136 A C 2.194 179.761 177.584 -0.027 0.000 1.181 136 A CA 1.955 54.000 52.037 0.015 0.000 0.623 136 A CB -1.172 17.837 19.000 0.016 0.000 0.818 136 A HN 0.360 nan 8.150 nan 0.000 0.443 137 V N 0.205 120.114 119.914 -0.009 0.000 2.295 137 V HA -0.255 3.865 4.120 0.000 0.000 0.246 137 V C 2.591 178.646 176.094 -0.065 0.000 1.049 137 V CA 1.985 64.257 62.300 -0.047 0.000 1.024 137 V CB -0.780 31.084 31.823 0.069 0.000 0.648 137 V HN 0.570 nan 8.190 nan 0.000 0.447 138 L N -0.499 120.733 121.223 0.015 0.000 2.017 138 L HA -0.153 4.188 4.340 0.000 0.000 0.208 138 L C 2.651 179.445 176.870 -0.127 0.000 1.073 138 L CA 1.429 56.257 54.840 -0.019 0.000 0.745 138 L CB -0.743 41.361 42.059 0.076 0.000 0.894 138 L HN 0.292 nan 8.230 nan 0.000 0.432 139 E N -0.156 120.021 120.200 -0.038 0.000 2.333 139 E HA -0.130 4.220 4.350 0.000 0.000 0.198 139 E C 2.244 178.814 176.600 -0.050 0.000 1.007 139 E CA 0.954 57.348 56.400 -0.010 0.000 0.845 139 E CB 0.020 29.754 29.700 0.057 0.000 0.766 139 E HN 0.398 nan 8.360 nan 0.000 0.507 140 S N -0.543 115.066 115.700 -0.151 0.000 2.470 140 S HA 0.011 4.481 4.470 0.000 0.000 0.222 140 S C 1.175 175.604 174.600 -0.286 0.000 1.024 140 S CA 0.223 58.255 58.200 -0.281 0.000 0.931 140 S CB 0.209 63.109 63.200 -0.500 0.000 0.791 140 S HN 0.318 nan 8.310 nan 0.000 0.513 141 H N -2.256 116.825 119.070 0.019 0.000 3.170 141 H HA 0.230 4.786 4.556 0.000 0.000 0.264 141 H C -0.070 175.248 175.328 -0.017 0.000 1.113 141 H CA -0.858 55.189 56.048 -0.000 0.000 1.194 141 H CB -0.193 29.571 29.762 0.003 0.000 1.553 141 H HN 0.368 nan 8.280 nan 0.000 0.538 142 W N 4.297 125.523 121.300 -0.123 0.000 2.137 142 W HA 0.295 4.955 4.660 0.000 0.000 0.344 142 W C 0.096 176.531 176.519 -0.139 0.000 1.286 142 W CA 0.288 57.504 57.345 -0.216 0.000 1.240 142 W CB 0.598 29.697 29.460 -0.602 0.000 1.141 142 W HN 0.045 nan 8.180 nan 0.000 0.579 143 K N 3.275 122.903 120.400 -1.286 0.000 2.575 143 K HA 0.328 4.649 4.320 0.000 0.000 0.279 143 K C -1.500 174.000 176.600 -1.834 0.000 0.969 143 K CA -1.102 54.484 56.287 -1.167 0.000 0.868 143 K CB 1.457 33.639 32.500 -0.530 0.000 1.457 143 K HN 0.570 nan 8.250 nan 0.000 0.426 144 Q N 0.836 119.887 119.800 -1.250 0.000 2.299 144 Q HA 0.117 4.457 4.340 0.000 0.000 0.246 144 Q C -0.857 174.871 176.000 -0.453 0.000 0.935 144 Q CA 0.434 55.747 55.803 -0.818 0.000 0.887 144 Q CB 0.581 29.079 28.738 -0.400 0.000 1.223 144 Q HN 0.674 nan 8.270 nan 0.000 0.439 145 D N 1.882 122.110 120.400 -0.287 0.000 2.786 145 D HA -0.163 4.477 4.640 0.000 0.000 0.243 145 D C -1.134 175.082 176.300 -0.139 0.000 1.084 145 D CA 0.478 54.386 54.000 -0.153 0.000 0.731 145 D CB -0.965 39.757 40.800 -0.130 0.000 1.079 145 D HN 0.442 nan 8.370 nan 0.000 0.435 146 L N 0.529 121.687 121.223 -0.108 0.000 2.399 146 L HA 0.372 4.712 4.340 0.000 0.000 0.266 146 L C 1.627 178.511 176.870 0.025 0.000 1.114 146 L CA -0.227 54.569 54.840 -0.073 0.000 0.804 146 L CB 1.155 43.184 42.059 -0.050 0.000 1.146 146 L HN 0.110 nan 8.230 nan 0.000 0.451 147 T N -2.301 112.225 114.554 -0.046 0.000 2.934 147 T HA 0.198 4.548 4.350 0.000 0.000 0.283 147 T C 0.894 175.425 174.700 -0.281 0.000 1.005 147 T CA -0.806 61.247 62.100 -0.078 0.000 1.041 147 T CB 1.540 70.354 68.868 -0.090 0.000 1.042 147 T HN 0.700 nan 8.240 nan 0.000 0.505 148 K N 0.773 120.834 120.400 -0.564 0.000 2.077 148 K HA -0.286 4.034 4.320 0.000 0.000 0.213 148 K C 1.717 177.986 176.600 -0.552 0.000 1.051 148 K CA 2.345 57.972 56.287 -1.099 0.000 0.929 148 K CB -0.252 31.749 32.500 -0.831 0.000 0.715 148 K HN 0.721 nan 8.250 nan 0.000 0.451 149 E N 0.508 120.523 120.200 -0.308 0.000 2.150 149 E HA -0.127 4.223 4.350 0.000 0.000 0.193 149 E C 1.830 178.346 176.600 -0.141 0.000 0.985 149 E CA 1.381 57.670 56.400 -0.184 0.000 0.814 149 E CB 0.067 29.696 29.700 -0.118 0.000 0.752 149 E HN 0.456 nan 8.360 nan 0.000 0.466 150 E N 0.310 120.425 120.200 -0.142 0.000 2.046 150 E HA -0.115 4.235 4.350 0.000 0.000 0.190 150 E C 2.104 178.658 176.600 -0.076 0.000 0.982 150 E CA 0.850 57.191 56.400 -0.098 0.000 0.800 150 E CB -0.158 29.482 29.700 -0.099 0.000 0.756 150 E HN 0.263 nan 8.360 nan 0.000 0.449 151 A N 1.888 124.650 122.820 -0.097 0.000 1.865 151 A HA -0.205 4.115 4.320 0.000 0.000 0.217 151 A C 2.178 179.736 177.584 -0.042 0.000 1.191 151 A CA 1.266 53.292 52.037 -0.017 0.000 0.623 151 A CB -0.594 18.421 19.000 0.024 0.000 0.826 151 A HN 0.120 nan 8.150 nan 0.000 0.444 152 I N -0.143 120.346 120.570 -0.136 0.000 2.151 152 I HA -0.247 3.923 4.170 0.000 0.000 0.243 152 I C 2.407 178.488 176.117 -0.060 0.000 1.080 152 I CA 1.690 62.896 61.300 -0.157 0.000 1.339 152 I CB -1.265 36.596 38.000 -0.232 0.000 1.039 152 I HN 0.282 nan 8.210 nan 0.000 0.409 153 K N 0.692 121.082 120.400 -0.017 0.000 2.063 153 K HA -0.189 4.131 4.320 0.000 0.000 0.208 153 K C 2.155 178.783 176.600 0.046 0.000 1.048 153 K CA 1.230 57.537 56.287 0.033 0.000 0.928 153 K CB -0.646 31.856 32.500 0.004 0.000 0.713 153 K HN 0.182 nan 8.250 nan 0.000 0.442 154 L N 0.876 122.124 121.223 0.041 0.000 1.976 154 L HA -0.115 4.225 4.340 0.000 0.000 0.209 154 L C 2.255 179.188 176.870 0.104 0.000 1.071 154 L CA 2.299 57.191 54.840 0.087 0.000 0.746 154 L CB -1.066 41.057 42.059 0.108 0.000 0.890 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 A N -1.514 121.357 122.820 0.086 0.000 1.883 155 A HA -0.273 4.047 4.320 0.000 0.000 0.217 155 A C 2.547 180.172 177.584 0.068 0.000 1.186 155 A CA 2.280 54.365 52.037 0.080 0.000 0.624 155 A CB -1.344 17.685 19.000 0.050 0.000 0.822 155 A HN 0.556 nan 8.150 nan 0.000 0.444 156 S N -0.586 115.149 115.700 0.059 0.000 2.368 156 S HA -0.194 4.276 4.470 0.000 0.000 0.225 156 S C 1.718 176.385 174.600 0.111 0.000 1.030 156 S CA 1.755 60.015 58.200 0.099 0.000 0.999 156 S CB -0.543 62.765 63.200 0.180 0.000 0.844 156 S HN 0.557 nan 8.310 nan 0.000 0.459 157 D N 1.174 121.643 120.400 0.116 0.000 2.117 157 D HA 0.017 4.657 4.640 0.000 0.000 0.197 157 D C 2.197 178.575 176.300 0.130 0.000 0.987 157 D CA 1.254 55.335 54.000 0.134 0.000 0.829 157 D CB -0.598 40.287 40.800 0.142 0.000 0.961 157 D HN 0.463 nan 8.370 nan 0.000 0.460 158 A N 0.942 123.831 122.820 0.116 0.000 1.877 158 A HA -0.164 4.156 4.320 0.000 0.000 0.216 158 A C 2.129 179.755 177.584 0.069 0.000 1.186 158 A CA 0.955 53.052 52.037 0.100 0.000 0.620 158 A CB -0.541 18.521 19.000 0.104 0.000 0.822 158 A HN 0.144 nan 8.150 nan 0.000 0.443 159 I N 0.087 120.687 120.570 0.051 0.000 2.286 159 I HA -0.252 3.918 4.170 0.000 0.000 0.248 159 I C 2.543 178.633 176.117 -0.045 0.000 1.115 159 I CA 1.433 62.738 61.300 0.007 0.000 1.392 159 I CB -1.645 36.358 38.000 0.005 0.000 1.065 159 I HN 0.490 nan 8.210 nan 0.000 0.418 160 Q N 0.428 120.220 119.800 -0.012 0.000 2.124 160 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 160 Q C 2.443 178.439 176.000 -0.007 0.000 0.977 160 Q CA 1.737 57.493 55.803 -0.078 0.000 0.850 160 Q CB -0.184 28.653 28.738 0.165 0.000 0.901 160 Q HN 0.543 nan 8.270 nan 0.000 0.429 161 A N 0.979 123.863 122.820 0.106 0.000 1.917 161 A HA -0.182 4.138 4.320 0.000 0.000 0.219 161 A C 2.242 179.869 177.584 0.071 0.000 1.182 161 A CA 1.875 53.994 52.037 0.137 0.000 0.633 161 A CB -1.214 17.851 19.000 0.108 0.000 0.819 161 A HN 0.501 nan 8.150 nan 0.000 0.448 162 G N -0.265 108.538 108.800 0.004 0.000 2.404 162 G HA2 -0.138 3.823 3.960 0.000 0.000 0.215 162 G HA3 -0.138 3.823 3.960 0.000 0.000 0.215 162 G C 1.552 176.398 174.900 -0.089 0.000 1.174 162 G CA 0.973 46.058 45.100 -0.025 0.000 0.780 162 G HN 0.459 nan 8.290 nan 0.000 0.537 163 I N -0.516 119.917 120.570 -0.229 0.000 2.118 163 I HA -0.250 3.920 4.170 0.000 0.000 0.241 163 I C 2.675 178.583 176.117 -0.349 0.000 1.070 163 I CA 1.509 62.562 61.300 -0.412 0.000 1.327 163 I CB -0.285 37.251 38.000 -0.773 0.000 1.034 163 I HN 0.340 nan 8.210 nan 0.000 0.405 164 W N 0.685 121.999 121.300 0.023 0.000 2.418 164 W HA -0.100 4.560 4.660 0.000 0.000 0.292 164 W C 2.186 178.715 176.519 0.017 0.000 1.213 164 W CA 0.567 57.924 57.345 0.019 0.000 1.283 164 W CB -0.483 28.989 29.460 0.020 0.000 1.119 164 W HN 0.124 nan 8.180 nan 0.000 0.542 165 N N -1.042 117.780 118.700 0.204 0.000 2.356 165 N HA -0.025 4.715 4.740 0.000 0.000 0.178 165 N C -0.429 175.123 175.510 0.071 0.000 1.075 165 N CA 0.227 53.354 53.050 0.129 0.000 0.889 165 N CB 0.187 38.742 38.487 0.114 0.000 0.999 165 N HN -0.100 nan 8.380 nan 0.000 0.464 166 D N -0.053 120.372 120.400 0.041 0.000 2.217 166 D HA 0.226 4.866 4.640 0.000 0.000 0.243 166 D C 0.678 176.983 176.300 0.008 0.000 1.054 166 D CA -0.421 53.589 54.000 0.017 0.000 0.838 166 D CB 1.302 42.102 40.800 -0.000 0.000 1.162 166 D HN -0.095 nan 8.370 nan 0.000 0.472 167 L N 2.761 123.991 121.223 0.012 0.000 2.291 167 L HA 0.142 4.482 4.340 0.000 0.000 0.214 167 L C 2.149 179.017 176.870 -0.004 0.000 1.120 167 L CA 0.802 55.648 54.840 0.010 0.000 0.799 167 L CB -0.067 42.000 42.059 0.014 0.000 0.925 167 L HN 0.578 nan 8.230 nan 0.000 0.446 168 G N -1.001 107.794 108.800 -0.009 0.000 2.848 168 G HA2 0.014 3.974 3.960 0.000 0.000 0.208 168 G HA3 0.014 3.974 3.960 0.000 0.000 0.208 168 G C 0.376 175.262 174.900 -0.023 0.000 1.152 168 G CA 0.086 45.177 45.100 -0.015 0.000 0.789 168 G HN 0.285 nan 8.290 nan 0.000 0.531 169 S N -1.413 114.267 115.700 -0.034 0.000 2.548 169 S HA 0.838 5.308 4.470 0.000 0.000 0.286 169 S C 0.039 174.584 174.600 -0.092 0.000 1.098 169 S CA -0.122 58.044 58.200 -0.058 0.000 0.930 169 S CB 2.424 65.586 63.200 -0.064 0.000 1.070 169 S HN 0.662 nan 8.310 nan 0.000 0.480 170 G N 0.077 108.807 108.800 -0.117 0.000 2.427 170 G HA2 0.614 4.574 3.960 0.000 0.000 0.306 170 G HA3 0.614 4.574 3.960 0.000 0.000 0.306 170 G C -0.378 174.425 174.900 -0.161 0.000 1.280 170 G CA 0.230 45.228 45.100 -0.171 0.000 0.837 170 G HN 1.078 nan 8.290 nan 0.000 0.482 171 S N -1.002 114.602 115.700 -0.159 0.000 4.118 171 S HA -0.233 4.237 4.470 0.000 0.000 0.624 171 S C 0.641 175.166 174.600 -0.126 0.000 1.929 171 S CA 1.476 59.612 58.200 -0.106 0.000 4.219 171 S CB -1.558 61.609 63.200 -0.055 0.000 0.206 171 S HN 1.084 nan 8.310 nan 0.000 0.525 172 N N 0.304 118.958 118.700 -0.076 0.000 2.502 172 N HA 0.631 5.371 4.740 0.000 0.000 0.280 172 N C -1.313 174.169 175.510 -0.047 0.000 1.223 172 N CA -0.697 52.319 53.050 -0.056 0.000 0.966 172 N CB 1.019 39.491 38.487 -0.025 0.000 1.203 172 N HN 0.313 nan 8.380 nan 0.000 0.565 173 V N 0.963 120.872 119.914 -0.008 0.000 2.409 173 V HA 0.299 4.419 4.120 0.000 0.000 0.291 173 V C -0.957 175.174 176.094 0.062 0.000 1.020 173 V CA -0.667 61.651 62.300 0.030 0.000 0.848 173 V CB 1.302 33.172 31.823 0.078 0.000 0.990 173 V HN 0.592 nan 8.190 nan 0.000 0.430 174 D N 3.132 123.554 120.400 0.037 0.000 2.185 174 D HA 0.727 5.367 4.640 0.000 0.000 0.247 174 D C -0.560 175.742 176.300 0.003 0.000 1.027 174 D CA -0.067 53.945 54.000 0.019 0.000 0.861 174 D CB 2.417 43.248 40.800 0.053 0.000 1.202 174 D HN 0.279 nan 8.370 nan 0.000 0.453 175 V N 0.750 120.623 119.914 -0.067 0.000 3.007 175 V HA 0.514 4.634 4.120 0.000 0.000 0.311 175 V C -0.771 175.252 176.094 -0.118 0.000 1.120 175 V CA -0.790 61.433 62.300 -0.127 0.000 0.980 175 V CB 2.603 34.218 31.823 -0.346 0.000 1.033 175 V HN 0.744 nan 8.190 nan 0.000 0.429 176 C N 3.421 122.650 119.300 -0.118 0.000 2.516 176 C HA 0.788 5.248 4.460 0.000 0.000 0.338 176 C C -0.820 174.063 174.990 -0.178 0.000 1.132 176 C CA -0.204 58.685 59.018 -0.215 0.000 1.310 176 C CB 0.639 28.162 27.740 -0.363 0.000 1.898 176 C HN 0.717 nan 8.230 nan 0.000 0.452 177 V N 7.526 127.335 119.914 -0.176 0.000 2.398 177 V HA 0.538 4.658 4.120 0.000 0.000 0.286 177 V C -0.038 176.042 176.094 -0.022 0.000 1.026 177 V CA -0.217 62.052 62.300 -0.051 0.000 0.868 177 V CB 1.550 33.340 31.823 -0.055 0.000 0.982 177 V HN 0.905 nan 8.190 nan 0.000 0.443 178 M N 4.365 124.007 119.600 0.070 0.000 2.023 178 M HA 0.447 4.927 4.480 0.000 0.000 0.325 178 M C -0.407 175.947 176.300 0.090 0.000 0.963 178 M CA -0.017 55.318 55.300 0.058 0.000 0.928 178 M CB 1.520 34.151 32.600 0.053 0.000 1.429 178 M HN 0.668 nan 8.290 nan 0.000 0.404 179 E N 1.982 122.253 120.200 0.118 0.000 2.191 179 E HA 0.367 4.717 4.350 0.000 0.000 0.278 179 E C 0.505 177.132 176.600 0.046 0.000 0.972 179 E CA -0.379 56.097 56.400 0.127 0.000 0.804 179 E CB 1.422 31.253 29.700 0.218 0.000 1.110 179 E HN 0.676 nan 8.360 nan 0.000 0.394 180 I N 2.821 123.389 120.570 -0.004 0.000 2.091 180 I HA -0.317 3.853 4.170 0.000 0.000 0.240 180 I C 1.873 178.006 176.117 0.026 0.000 1.046 180 I CA 2.113 63.410 61.300 -0.004 0.000 1.306 180 I CB -0.110 37.874 38.000 -0.028 0.000 1.018 180 I HN 0.754 nan 8.210 nan 0.000 0.404 181 G N 0.204 109.025 108.800 0.035 0.000 2.880 181 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 181 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 181 G C 0.725 175.651 174.900 0.043 0.000 1.157 181 G CA -0.062 45.061 45.100 0.037 0.000 0.779 181 G HN 0.247 nan 8.290 nan 0.000 0.539 182 K N 0.116 120.546 120.400 0.051 0.000 2.393 182 K HA 0.396 4.716 4.320 0.000 0.000 0.241 182 K C -1.130 175.504 176.600 0.057 0.000 1.055 182 K CA -0.964 55.354 56.287 0.051 0.000 0.951 182 K CB 0.758 33.288 32.500 0.050 0.000 1.285 182 K HN -0.172 nan 8.250 nan 0.000 0.500 183 D N 0.464 120.897 120.400 0.055 0.000 2.313 183 D HA 0.240 4.880 4.640 0.000 0.000 0.247 183 D C -0.519 175.814 176.300 0.056 0.000 1.094 183 D CA -0.090 53.951 54.000 0.067 0.000 0.925 183 D CB 1.111 41.951 40.800 0.066 0.000 1.188 183 D HN 0.541 nan 8.370 nan 0.000 0.430 184 A N 1.583 124.445 122.820 0.071 0.000 2.440 184 A HA 0.346 4.666 4.320 0.000 0.000 0.251 184 A C 0.030 177.574 177.584 -0.068 0.000 1.089 184 A CA -0.363 51.670 52.037 -0.007 0.000 0.779 184 A CB -0.007 19.001 19.000 0.014 0.000 1.022 184 A HN 0.561 nan 8.150 nan 0.000 0.492 185 E N 2.080 122.203 120.200 -0.128 0.000 2.145 185 E HA 0.384 4.734 4.350 0.000 0.000 0.262 185 E C -1.400 175.087 176.600 -0.188 0.000 0.883 185 E CA -0.656 55.678 56.400 -0.110 0.000 0.748 185 E CB 1.079 30.743 29.700 -0.059 0.000 1.140 185 E HN 0.532 nan 8.360 nan 0.000 0.417 186 Y N 4.970 125.052 120.300 -0.365 0.000 2.393 186 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 186 Y C -1.132 174.659 175.900 -0.181 0.000 1.029 186 Y CA -0.742 57.106 58.100 -0.420 0.000 1.239 186 Y CB 0.364 38.569 38.460 -0.424 0.000 1.170 186 Y HN 0.606 nan 8.280 nan 0.000 0.515 190 N N 2.897 121.541 118.700 -0.093 0.000 2.738 190 N HA -0.263 4.477 4.740 0.000 0.000 0.249 190 N C -0.083 175.425 175.510 -0.004 0.000 1.047 190 N CA 1.192 54.223 53.050 -0.031 0.000 0.707 190 N CB -1.522 36.943 38.487 -0.036 0.000 0.937 190 N HN 0.703 nan 8.380 nan 0.000 0.545 191 Y N -0.134 120.102 120.300 -0.106 0.000 2.465 191 Y HA 0.084 4.634 4.550 0.000 0.000 0.289 191 Y C 0.401 176.269 175.900 -0.052 0.000 1.150 191 Y CA 1.181 59.229 58.100 -0.086 0.000 1.293 191 Y CB 0.343 38.750 38.460 -0.088 0.000 0.977 191 Y HN 0.350 nan 8.280 nan 0.000 0.556 192 L N 0.493 121.686 121.223 -0.050 0.000 2.493 192 L HA 0.300 4.640 4.340 0.000 0.000 0.265 192 L C -0.864 175.984 176.870 -0.037 0.000 0.954 192 L CA -0.434 54.349 54.840 -0.094 0.000 0.844 192 L CB 2.312 44.362 42.059 -0.014 0.000 1.302 192 L HN 0.064 nan 8.230 nan 0.000 0.405 193 T N -1.293 113.239 114.554 -0.036 0.000 3.418 193 T HA 0.331 4.681 4.350 0.000 0.000 0.315 193 T C -2.006 172.708 174.700 0.024 0.000 1.447 193 T CA -1.014 61.079 62.100 -0.011 0.000 1.641 193 T CB 0.737 69.595 68.868 -0.016 0.000 0.904 193 T HN 0.419 nan 8.240 nan 0.000 0.640 194 P HA 0.260 nan 4.420 nan 0.000 0.255 194 P C -0.436 177.000 177.300 0.225 0.000 1.357 194 P CA -0.201 63.003 63.100 0.173 0.000 0.839 194 P CB 0.130 32.021 31.700 0.319 0.000 1.356 195 N N 0.353 119.124 118.700 0.118 0.000 2.703 195 N HA 0.142 4.882 4.740 0.000 0.000 0.283 195 N C -0.761 174.789 175.510 0.067 0.000 1.851 195 N CA -0.185 52.936 53.050 0.117 0.000 0.826 195 N CB 1.796 40.323 38.487 0.066 0.000 1.239 195 N HN -0.098 nan 8.380 nan 0.000 0.495 196 V N 1.027 120.978 119.914 0.061 0.000 2.530 196 V HA 0.225 4.345 4.120 0.000 0.000 0.282 196 V C 1.210 177.329 176.094 0.041 0.000 1.048 196 V CA -0.576 61.748 62.300 0.039 0.000 0.997 196 V CB 1.424 33.265 31.823 0.029 0.000 0.987 196 V HN 0.258 nan 8.190 nan 0.000 0.477 197 R N 4.036 124.556 120.500 0.034 0.000 2.522 197 R HA 0.082 4.422 4.340 0.000 0.000 0.284 197 R C 0.584 176.902 176.300 0.030 0.000 1.032 197 R CA -0.138 55.982 56.100 0.033 0.000 1.049 197 R CB 0.530 30.847 30.300 0.029 0.000 0.956 197 R HN 0.974 nan 8.270 nan 0.000 0.422 198 E N 2.537 122.755 120.200 0.030 0.000 2.408 198 E HA -0.025 4.325 4.350 0.000 0.000 0.259 198 E C -0.562 176.052 176.600 0.024 0.000 1.110 198 E CA -0.471 55.944 56.400 0.024 0.000 0.929 198 E CB 0.620 30.334 29.700 0.023 0.000 0.971 198 E HN 0.511 nan 8.360 nan 0.000 0.438 199 E N 1.507 121.719 120.200 0.019 0.000 2.415 199 E HA -0.040 4.311 4.350 0.000 0.000 0.263 199 E C -0.434 176.182 176.600 0.026 0.000 0.995 199 E CA -0.147 56.264 56.400 0.019 0.000 0.915 199 E CB 0.634 30.340 29.700 0.009 0.000 0.951 199 E HN 0.272 nan 8.360 nan 0.000 0.449 200 K N 3.192 123.615 120.400 0.037 0.000 2.380 200 K HA -0.083 4.237 4.320 0.000 0.000 0.267 200 K C 0.740 177.363 176.600 0.038 0.000 0.990 200 K CA -0.023 56.301 56.287 0.061 0.000 0.946 200 K CB 0.594 33.162 32.500 0.112 0.000 0.937 200 K HN 0.510 nan 8.250 nan 0.000 0.491 201 Q N 1.443 121.274 119.800 0.051 0.000 2.436 201 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 201 Q C -0.253 175.727 176.000 -0.035 0.000 0.965 201 Q CA 1.412 57.225 55.803 0.018 0.000 0.910 201 Q CB 0.203 28.963 28.738 0.037 0.000 0.980 201 Q HN 0.416 nan 8.270 nan 0.000 0.491 202 K N -1.817 118.537 120.400 -0.077 0.000 2.607 202 K HA 0.383 4.703 4.320 0.000 0.000 0.287 202 K C -1.586 174.755 176.600 -0.432 0.000 0.996 202 K CA -0.553 55.566 56.287 -0.280 0.000 0.876 202 K CB 1.501 33.763 32.500 -0.397 0.000 1.496 202 K HN -0.097 nan 8.250 nan 0.000 0.415 203 S N 1.116 116.527 115.700 -0.482 0.000 2.525 203 S HA 0.426 4.896 4.470 0.000 0.000 0.290 203 S C -0.722 173.469 174.600 -0.683 0.000 1.152 203 S CA -0.428 57.534 58.200 -0.396 0.000 1.072 203 S CB 0.402 63.474 63.200 -0.214 0.000 1.027 203 S HN 0.539 nan 8.310 nan 0.000 0.500 204 Y N 2.192 122.374 120.300 -0.195 0.000 2.681 204 Y HA 0.375 4.925 4.550 0.000 0.000 0.267 204 Y C 0.808 176.366 175.900 -0.570 0.000 1.166 204 Y CA -0.454 57.424 58.100 -0.371 0.000 1.209 204 Y CB 0.177 38.449 38.460 -0.314 0.000 1.161 204 Y HN 0.533 nan 8.280 nan 0.000 0.534 205 K N 1.264 121.503 120.400 -0.268 0.000 2.436 205 K HA 0.118 4.438 4.320 0.000 0.000 0.282 205 K C -0.868 175.596 176.600 -0.226 0.000 1.044 205 K CA -0.030 56.152 56.287 -0.176 0.000 1.028 205 K CB 0.156 32.609 32.500 -0.078 0.000 0.919 205 K HN 0.008 nan 8.250 nan 0.000 0.474 206 F N 5.567 125.542 119.950 0.042 0.000 2.389 206 F HA 0.260 4.787 4.527 0.000 0.000 0.337 206 F C -1.277 174.535 175.800 0.020 0.000 1.112 206 F CA -1.925 56.096 58.000 0.034 0.000 1.192 206 F CB 0.279 39.301 39.000 0.038 0.000 1.185 206 F HN 0.510 nan 8.300 nan 0.000 0.552 207 P HA 0.196 nan 4.420 nan 0.000 0.275 207 P C -0.734 176.635 177.300 0.116 0.000 1.227 207 P CA -0.485 62.685 63.100 0.117 0.000 0.781 207 P CB 0.704 32.457 31.700 0.087 0.000 0.906 208 R N 1.112 121.660 120.500 0.079 0.000 2.640 208 R HA 0.298 4.638 4.340 0.000 0.000 0.270 208 R C 1.334 177.659 176.300 0.041 0.000 1.024 208 R CA 0.879 57.014 56.100 0.058 0.000 1.085 208 R CB -0.420 29.905 30.300 0.042 0.000 0.963 208 R HN 0.889 nan 8.270 nan 0.000 0.426 209 G N 1.265 110.079 108.800 0.025 0.000 2.175 209 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 209 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 209 G C 0.922 175.823 174.900 0.002 0.000 0.982 209 G CA 0.433 45.540 45.100 0.011 0.000 0.641 209 G HN 0.601 nan 8.290 nan 0.000 0.527 210 T N 1.251 115.807 114.554 0.004 0.000 2.881 210 T HA 0.095 4.445 4.350 0.000 0.000 0.270 210 T C 1.333 175.987 174.700 -0.076 0.000 1.068 210 T CA 1.791 63.879 62.100 -0.021 0.000 1.131 210 T CB -0.072 68.789 68.868 -0.011 0.000 0.871 210 T HN 0.535 nan 8.240 nan 0.000 0.479 211 T N 2.271 116.773 114.554 -0.087 0.000 2.837 211 T HA 0.630 4.980 4.350 0.000 0.000 0.285 211 T C -0.062 174.605 174.700 -0.054 0.000 0.984 211 T CA -0.777 61.266 62.100 -0.095 0.000 1.049 211 T CB 1.447 70.250 68.868 -0.109 0.000 0.947 211 T HN 0.207 nan 8.240 nan 0.000 0.472 212 A N 3.090 125.881 122.820 -0.049 0.000 2.362 212 A HA 0.595 4.916 4.320 0.000 0.000 0.276 212 A C -0.110 177.457 177.584 -0.028 0.000 1.153 212 A CA -0.484 51.534 52.037 -0.032 0.000 0.813 212 A CB 0.149 19.133 19.000 -0.028 0.000 1.081 212 A HN 0.687 nan 8.150 nan 0.000 0.507 213 V N 4.287 124.188 119.914 -0.020 0.000 2.513 213 V HA 0.277 4.397 4.120 0.000 0.000 0.299 213 V C 0.852 176.938 176.094 -0.012 0.000 1.035 213 V CA -0.300 61.990 62.300 -0.017 0.000 0.889 213 V CB 1.534 33.349 31.823 -0.014 0.000 0.988 213 V HN 0.943 nan 8.190 nan 0.000 0.440 214 L N 2.393 123.609 121.223 -0.011 0.000 2.286 214 L HA 0.365 4.705 4.340 0.000 0.000 0.203 214 L C 0.864 177.730 176.870 -0.007 0.000 1.068 214 L CA 0.708 55.543 54.840 -0.009 0.000 0.811 214 L CB 0.222 42.276 42.059 -0.009 0.000 0.989 214 L HN 0.572 nan 8.230 nan 0.000 0.467 215 K N -0.070 120.326 120.400 -0.007 0.000 2.532 215 K HA 0.395 4.715 4.320 0.000 0.000 0.265 215 K C -1.446 175.152 176.600 -0.005 0.000 0.948 215 K CA -0.561 55.723 56.287 -0.005 0.000 0.842 215 K CB 2.603 35.101 32.500 -0.004 0.000 1.392 215 K HN -0.148 nan 8.250 nan 0.000 0.436 216 E N 1.342 121.540 120.200 -0.003 0.000 2.331 216 E HA 0.518 4.868 4.350 0.000 0.000 0.275 216 E C -1.914 174.685 176.600 -0.001 0.000 0.895 216 E CA -0.617 55.782 56.400 -0.002 0.000 0.753 216 E CB 1.822 31.521 29.700 -0.002 0.000 1.216 216 E HN 0.695 nan 8.360 nan 0.000 0.434 217 S N 2.352 118.052 115.700 -0.000 0.000 2.587 217 S HA 0.522 4.992 4.470 0.000 0.000 0.269 217 S C -1.175 173.425 174.600 0.001 0.000 1.154 217 S CA -0.876 57.324 58.200 0.000 0.000 0.824 217 S CB 0.675 63.875 63.200 -0.000 0.000 1.118 217 S HN 0.334 nan 8.310 nan 0.000 0.462 218 I N 1.672 122.243 120.570 0.001 0.000 2.396 218 I HA 0.445 4.615 4.170 0.000 0.000 0.292 218 I C -0.327 175.792 176.117 0.002 0.000 0.999 218 I CA -0.473 60.828 61.300 0.002 0.000 1.310 218 I CB 1.523 39.524 38.000 0.002 0.000 1.404 218 I HN 0.602 nan 8.210 nan 0.000 0.496 219 V N 5.851 125.766 119.914 0.002 0.000 2.439 219 V HA 0.295 4.415 4.120 0.000 0.000 0.282 219 V C 0.112 176.208 176.094 0.002 0.000 1.039 219 V CA -0.909 61.392 62.300 0.002 0.000 0.913 219 V CB 1.409 33.234 31.823 0.002 0.000 0.983 219 V HN 0.758 nan 8.190 nan 0.000 0.460 220 N N 4.457 123.159 118.700 0.002 0.000 2.430 220 N HA 0.251 4.991 4.740 0.000 0.000 0.265 220 N C 0.373 175.884 175.510 0.002 0.000 1.100 220 N CA -0.247 52.804 53.050 0.002 0.000 0.961 220 N CB 0.707 39.195 38.487 0.002 0.000 1.075 220 N HN 0.510 nan 8.380 nan 0.000 0.478 221 I N 1.599 122.171 120.570 0.003 0.000 3.790 221 I HA 0.122 4.292 4.170 0.000 0.000 0.305 221 I C 0.095 176.214 176.117 0.003 0.000 1.253 221 I CA 0.030 61.331 61.300 0.003 0.000 1.355 221 I CB -0.913 37.089 38.000 0.004 0.000 1.137 221 I HN 0.458 nan 8.210 nan 0.000 0.435 222 C N 3.293 122.594 119.300 0.003 0.000 2.482 222 C HA 0.233 4.694 4.460 0.000 0.000 0.378 222 C C 0.866 175.857 174.990 0.002 0.000 1.284 222 C CA -1.041 57.978 59.018 0.003 0.000 1.826 222 C CB -0.622 27.120 27.740 0.003 0.000 2.473 222 C HN 0.503 nan 8.230 nan 0.000 0.562 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683