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 1sdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAKNYYDITL ALAGICQSAR LVQQLAHQGH CDADALHVSL NSIIDMNPSS DATA SEQUENCE TLAVFGGSEA NLRVGLETLL GVLNASSRQG LNAELTRYTL SLMVLERKLS DATA SEQUENCE SAKGALDTLG NRINGLQRQL EHFDLQSETL MSAMAAIYVD VISPLGPRIQ DATA SEQUENCE VTGSPAVLQS PQVQAKVRAT LLAGIRAAVL WHQVGGGRLQ LMFSRNRLTT DATA SEQUENCE QAKQILAHLT PEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 A N 0.711 123.526 122.820 -0.009 0.000 2.547 2 A HA 0.436 4.756 4.320 -0.001 0.000 0.233 2 A C 0.738 178.304 177.584 -0.031 0.000 1.067 2 A CA 0.922 52.947 52.037 -0.021 0.000 0.763 2 A CB -0.137 18.850 19.000 -0.022 0.000 1.007 2 A HN 0.773 nan 8.150 nan 0.000 0.506 3 K N 0.879 121.247 120.400 -0.054 0.000 2.511 3 K HA 0.015 4.335 4.320 -0.001 0.000 0.280 3 K C -0.128 176.398 176.600 -0.122 0.000 1.008 3 K CA 1.075 57.308 56.287 -0.091 0.000 1.050 3 K CB -0.179 32.249 32.500 -0.120 0.000 0.889 3 K HN 0.933 nan 8.250 nan 0.000 0.484 4 N N 2.069 120.694 118.700 -0.125 0.000 2.484 4 N HA 0.099 4.838 4.740 -0.001 0.000 0.269 4 N C -0.489 174.965 175.510 -0.093 0.000 1.237 4 N CA -0.799 52.181 53.050 -0.117 0.000 0.838 4 N CB 0.377 38.874 38.487 0.018 0.000 1.593 4 N HN 0.263 nan 8.380 nan 0.000 0.485 5 Y N -0.482 119.870 120.300 0.087 0.000 2.421 5 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 5 Y C 1.802 177.766 175.900 0.105 0.000 1.136 5 Y CA 0.928 59.080 58.100 0.087 0.000 1.255 5 Y CB -0.472 38.033 38.460 0.076 0.000 0.991 5 Y HN 0.754 nan 8.280 nan 0.000 0.552 6 Y N 1.171 121.565 120.300 0.156 0.000 2.097 6 Y HA -0.280 4.269 4.550 -0.002 0.000 0.282 6 Y C 1.985 177.944 175.900 0.097 0.000 1.152 6 Y CA 2.044 60.206 58.100 0.103 0.000 1.136 6 Y CB -0.323 38.175 38.460 0.063 0.000 0.975 6 Y HN 0.032 nan 8.280 nan 0.000 0.498 7 D N 0.192 120.686 120.400 0.158 0.000 2.144 7 D HA -0.160 4.480 4.640 -0.001 0.000 0.200 7 D C 2.276 178.622 176.300 0.077 0.000 0.978 7 D CA 1.684 55.737 54.000 0.089 0.000 0.833 7 D CB -0.285 40.596 40.800 0.135 0.000 0.961 7 D HN 0.476 nan 8.370 nan 0.000 0.470 8 I N 0.749 121.381 120.570 0.104 0.000 2.315 8 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 8 I C 2.230 178.468 176.117 0.202 0.000 1.117 8 I CA 0.961 62.368 61.300 0.179 0.000 1.404 8 I CB -0.233 37.859 38.000 0.153 0.000 1.071 8 I HN -0.042 nan 8.210 nan 0.000 0.419 9 T N 1.293 115.906 114.554 0.098 0.000 2.777 9 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 9 T C 1.967 176.615 174.700 -0.087 0.000 1.040 9 T CA 1.138 63.245 62.100 0.012 0.000 1.141 9 T CB -0.251 68.598 68.868 -0.031 0.000 0.868 9 T HN 0.226 nan 8.240 nan 0.000 0.444 10 L N 0.806 121.937 121.223 -0.155 0.000 2.012 10 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 10 L C 3.076 179.870 176.870 -0.125 0.000 1.073 10 L CA 1.434 56.160 54.840 -0.191 0.000 0.748 10 L CB -0.751 41.198 42.059 -0.183 0.000 0.891 10 L HN 0.252 nan 8.230 nan 0.000 0.431 11 A N -0.144 122.721 122.820 0.074 0.000 1.898 11 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 11 A C 2.197 179.783 177.584 0.003 0.000 1.181 11 A CA 1.450 53.598 52.037 0.185 0.000 0.620 11 A CB -0.636 18.562 19.000 0.331 0.000 0.819 11 A HN 0.316 nan 8.150 nan 0.000 0.442 12 L N -0.120 121.050 121.223 -0.089 0.000 2.083 12 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 12 L C 2.644 179.350 176.870 -0.274 0.000 1.083 12 L CA 2.072 56.698 54.840 -0.358 0.000 0.752 12 L CB -0.797 41.077 42.059 -0.309 0.000 0.899 12 L HN 0.349 nan 8.230 nan 0.000 0.433 13 A N -0.668 122.013 122.820 -0.232 0.000 1.972 13 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 13 A C 2.335 179.734 177.584 -0.309 0.000 1.169 13 A CA 1.505 53.390 52.037 -0.254 0.000 0.635 13 A CB -1.478 17.361 19.000 -0.269 0.000 0.810 13 A HN 0.525 nan 8.150 nan 0.000 0.446 14 G N 0.033 108.595 108.800 -0.397 0.000 2.408 14 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 14 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 14 G C 1.497 176.335 174.900 -0.104 0.000 1.150 14 G CA 1.060 45.962 45.100 -0.330 0.000 0.776 14 G HN 0.502 nan 8.290 nan 0.000 0.542 15 I N 0.448 120.945 120.570 -0.121 0.000 2.179 15 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 15 I C 2.731 178.782 176.117 -0.111 0.000 1.088 15 I CA 0.736 61.968 61.300 -0.114 0.000 1.357 15 I CB -0.465 37.401 38.000 -0.222 0.000 1.051 15 I HN 0.160 nan 8.210 nan 0.000 0.409 16 C N 0.123 119.336 119.300 -0.146 0.000 2.422 16 C HA -0.165 4.294 4.460 -0.001 0.000 0.279 16 C C 2.885 177.827 174.990 -0.081 0.000 1.305 16 C CA 0.882 59.835 59.018 -0.109 0.000 1.757 16 C CB -1.076 26.589 27.740 -0.125 0.000 1.962 16 C HN 0.546 nan 8.230 nan 0.000 0.499 17 Q N 0.878 120.618 119.800 -0.100 0.000 2.079 17 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 17 Q C 2.386 178.356 176.000 -0.049 0.000 0.974 17 Q CA 1.952 57.708 55.803 -0.078 0.000 0.840 17 Q CB -0.264 28.413 28.738 -0.102 0.000 0.898 17 Q HN 0.623 nan 8.270 nan 0.000 0.430 18 S N -0.366 115.307 115.700 -0.045 0.000 2.370 18 S HA -0.220 4.249 4.470 -0.001 0.000 0.226 18 S C 1.961 176.522 174.600 -0.065 0.000 1.033 18 S CA 1.393 59.562 58.200 -0.051 0.000 1.011 18 S CB -0.517 62.656 63.200 -0.045 0.000 0.852 18 S HN 0.557 nan 8.310 nan 0.000 0.457 19 A N 1.725 124.527 122.820 -0.029 0.000 1.908 19 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 19 A C 2.187 179.813 177.584 0.070 0.000 1.181 19 A CA 2.083 54.148 52.037 0.047 0.000 0.627 19 A CB -0.823 18.242 19.000 0.108 0.000 0.818 19 A HN 0.580 nan 8.150 nan 0.000 0.445 20 R N 0.000 120.514 120.500 0.022 0.000 2.090 20 R HA 0.073 4.412 4.340 -0.001 0.000 0.228 20 R C 1.850 178.147 176.300 -0.005 0.000 1.110 20 R CA 1.460 57.570 56.100 0.017 0.000 0.973 20 R CB -0.826 29.467 30.300 -0.011 0.000 0.869 20 R HN 0.504 nan 8.270 nan 0.000 0.440 21 L N -0.405 120.800 121.223 -0.030 0.000 2.056 21 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 21 L C 2.273 179.104 176.870 -0.065 0.000 1.078 21 L CA 0.978 55.794 54.840 -0.041 0.000 0.749 21 L CB -0.509 41.527 42.059 -0.037 0.000 0.901 21 L HN 0.018 nan 8.230 nan 0.000 0.433 22 V N -0.166 119.681 119.914 -0.110 0.000 2.287 22 V HA -0.371 3.748 4.120 -0.001 0.000 0.248 22 V C 2.530 178.573 176.094 -0.085 0.000 1.053 22 V CA 2.162 64.347 62.300 -0.192 0.000 1.027 22 V CB -0.589 30.967 31.823 -0.444 0.000 0.646 22 V HN 0.550 nan 8.190 nan 0.000 0.447 23 Q N -0.551 119.279 119.800 0.051 0.000 2.096 23 Q HA -0.293 4.046 4.340 -0.001 0.000 0.204 23 Q C 2.339 178.432 176.000 0.154 0.000 0.982 23 Q CA 2.121 58.055 55.803 0.219 0.000 0.850 23 Q CB -0.104 28.771 28.738 0.228 0.000 0.901 23 Q HN 0.710 nan 8.270 nan 0.000 0.422 24 Q N -0.023 119.793 119.800 0.028 0.000 2.050 24 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 24 Q C 2.278 178.236 176.000 -0.069 0.000 0.980 24 Q CA 1.486 57.260 55.803 -0.049 0.000 0.840 24 Q CB -0.080 28.603 28.738 -0.093 0.000 0.898 24 Q HN 0.420 nan 8.270 nan 0.000 0.424 25 L N 0.014 121.203 121.223 -0.056 0.000 2.046 25 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 25 L C 2.436 179.283 176.870 -0.039 0.000 1.077 25 L CA 1.057 55.864 54.840 -0.056 0.000 0.747 25 L CB -0.482 41.540 42.059 -0.061 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -1.503 121.303 122.820 -0.024 0.000 1.968 26 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 26 A C 2.072 179.589 177.584 -0.113 0.000 1.169 26 A CA 1.108 53.105 52.037 -0.066 0.000 0.638 26 A CB -0.545 18.415 19.000 -0.066 0.000 0.812 26 A HN 0.438 nan 8.150 nan 0.000 0.446 27 H N -1.263 117.788 119.070 -0.031 0.000 2.451 27 H HA 0.102 4.658 4.556 -0.000 0.000 0.294 27 H C 1.585 176.889 175.328 -0.040 0.000 1.028 27 H CA 1.420 57.452 56.048 -0.028 0.000 1.349 27 H CB 0.337 30.082 29.762 -0.028 0.000 1.444 27 H HN 0.640 nan 8.280 nan 0.000 0.538 28 Q N -0.950 118.870 119.800 0.034 0.000 2.391 28 Q HA 0.182 4.521 4.340 -0.001 0.000 0.243 28 Q C 1.194 177.207 176.000 0.021 0.000 0.874 28 Q CA 0.431 56.215 55.803 -0.031 0.000 0.950 28 Q CB 1.617 30.168 28.738 -0.312 0.000 1.103 28 Q HN 0.492 nan 8.270 nan 0.000 0.544 29 G N 1.866 110.665 108.800 -0.003 0.000 2.179 29 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 29 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 29 G C -0.108 174.851 174.900 0.099 0.000 0.977 29 G CA 0.881 46.005 45.100 0.041 0.000 0.641 29 G HN 0.627 nan 8.290 nan 0.000 0.533 30 H N -1.887 117.188 119.070 0.008 0.000 3.016 30 H HA 0.792 5.347 4.556 -0.002 0.000 0.362 30 H C 0.185 175.517 175.328 0.006 0.000 1.233 30 H CA -0.672 55.378 56.048 0.003 0.000 1.124 30 H CB 1.191 30.956 29.762 0.003 0.000 1.850 30 H HN 0.922 nan 8.280 nan 0.000 0.549 31 C N -0.073 119.265 119.300 0.065 0.000 3.307 31 C HA 0.508 4.967 4.460 -0.001 0.000 0.350 31 C C -0.245 174.799 174.990 0.090 0.000 1.549 31 C CA -0.996 58.025 59.018 0.005 0.000 1.396 31 C CB 1.530 29.258 27.740 -0.020 0.000 1.970 31 C HN 1.009 nan 8.230 nan 0.000 0.441 32 D N 0.603 121.034 120.400 0.051 0.000 2.451 32 D HA 0.228 4.867 4.640 -0.001 0.000 0.254 32 D C 1.174 177.507 176.300 0.056 0.000 1.204 32 D CA 0.864 54.897 54.000 0.055 0.000 0.896 32 D CB 1.470 42.288 40.800 0.031 0.000 1.136 32 D HN 0.781 nan 8.370 nan 0.000 0.499 33 A N 4.488 127.344 122.820 0.059 0.000 1.968 33 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 33 A C 1.737 179.365 177.584 0.073 0.000 1.169 33 A CA 0.931 53.000 52.037 0.052 0.000 0.638 33 A CB 0.064 19.084 19.000 0.033 0.000 0.812 33 A HN 0.528 nan 8.150 nan 0.000 0.446 34 D N 0.270 120.715 120.400 0.075 0.000 2.097 34 D HA -0.012 4.627 4.640 -0.001 0.000 0.197 34 D C 2.255 178.618 176.300 0.105 0.000 0.984 34 D CA 1.541 55.603 54.000 0.104 0.000 0.826 34 D CB -0.423 40.421 40.800 0.074 0.000 0.973 34 D HN 0.381 nan 8.370 nan 0.000 0.460 35 A N 0.604 123.464 122.820 0.067 0.000 1.902 35 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 35 A C 2.126 179.750 177.584 0.067 0.000 1.181 35 A CA 1.036 53.103 52.037 0.049 0.000 0.623 35 A CB -0.732 18.279 19.000 0.020 0.000 0.818 35 A HN 0.248 nan 8.150 nan 0.000 0.443 36 L N -0.684 120.582 121.223 0.073 0.000 2.046 36 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 36 L C 2.308 179.259 176.870 0.135 0.000 1.077 36 L CA 2.619 57.504 54.840 0.075 0.000 0.747 36 L CB -0.886 41.207 42.059 0.057 0.000 0.896 36 L HN 0.652 nan 8.230 nan 0.000 0.432 37 H N -1.669 117.418 119.070 0.029 0.000 2.319 37 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 37 H C 2.130 177.485 175.328 0.045 0.000 1.092 37 H CA 1.645 57.713 56.048 0.033 0.000 1.302 37 H CB 0.286 30.066 29.762 0.031 0.000 1.373 37 H HN 0.256 nan 8.280 nan 0.000 0.497 38 V N 0.085 120.033 119.914 0.056 0.000 2.287 38 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 38 V C 2.557 178.699 176.094 0.080 0.000 1.053 38 V CA 2.006 64.316 62.300 0.016 0.000 1.027 38 V CB -0.499 31.366 31.823 0.069 0.000 0.646 38 V HN 0.416 nan 8.190 nan 0.000 0.447 39 S N -0.213 115.548 115.700 0.102 0.000 2.355 39 S HA -0.049 4.421 4.470 -0.001 0.000 0.222 39 S C 1.896 176.542 174.600 0.077 0.000 1.031 39 S CA 1.342 59.612 58.200 0.117 0.000 0.993 39 S CB -0.309 62.940 63.200 0.081 0.000 0.859 39 S HN 0.450 nan 8.310 nan 0.000 0.453 40 L N 1.960 123.226 121.223 0.071 0.000 2.046 40 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 40 L C 2.514 179.410 176.870 0.044 0.000 1.077 40 L CA 1.093 55.970 54.840 0.062 0.000 0.747 40 L CB -0.671 41.440 42.059 0.087 0.000 0.896 40 L HN 0.409 nan 8.230 nan 0.000 0.432 41 N N 0.161 118.875 118.700 0.023 0.000 2.223 41 N HA -0.196 4.543 4.740 -0.001 0.000 0.185 41 N C 2.016 177.499 175.510 -0.045 0.000 1.016 41 N CA 1.628 54.661 53.050 -0.028 0.000 0.863 41 N CB 0.125 38.532 38.487 -0.133 0.000 0.983 41 N HN 0.386 nan 8.380 nan 0.000 0.429 42 S N 0.452 116.124 115.700 -0.046 0.000 2.440 42 S HA -0.088 4.381 4.470 -0.001 0.000 0.238 42 S C 2.041 176.590 174.600 -0.086 0.000 1.010 42 S CA 0.578 58.705 58.200 -0.122 0.000 0.972 42 S CB -0.543 62.563 63.200 -0.157 0.000 0.774 42 S HN 0.333 nan 8.310 nan 0.000 0.501 43 I N 1.676 122.228 120.570 -0.029 0.000 2.252 43 I HA -0.059 4.110 4.170 -0.001 0.000 0.245 43 I C 2.293 178.400 176.117 -0.017 0.000 1.102 43 I CA 1.514 62.807 61.300 -0.011 0.000 1.385 43 I CB -0.325 37.683 38.000 0.013 0.000 1.064 43 I HN 0.462 nan 8.210 nan 0.000 0.414 44 I N -3.165 117.395 120.570 -0.017 0.000 3.956 44 I HA 0.216 4.385 4.170 -0.001 0.000 0.333 44 I C 0.266 176.368 176.117 -0.024 0.000 1.302 44 I CA -0.057 61.236 61.300 -0.012 0.000 1.122 44 I CB 0.069 38.071 38.000 0.004 0.000 1.013 44 I HN -0.099 nan 8.210 nan 0.000 0.405 45 D N 2.954 123.328 120.400 -0.045 0.000 2.422 45 D HA 0.231 4.871 4.640 -0.001 0.000 0.227 45 D C -0.228 176.041 176.300 -0.052 0.000 1.190 45 D CA -0.095 53.875 54.000 -0.051 0.000 0.905 45 D CB 0.654 41.409 40.800 -0.074 0.000 1.034 45 D HN 0.242 nan 8.370 nan 0.000 0.507 46 M N 2.850 122.429 119.600 -0.034 0.000 2.243 46 M HA 0.056 4.536 4.480 -0.001 0.000 0.341 46 M C 0.114 176.396 176.300 -0.029 0.000 1.130 46 M CA -0.076 55.207 55.300 -0.029 0.000 1.162 46 M CB 0.384 32.973 32.600 -0.019 0.000 1.497 46 M HN 0.229 nan 8.290 nan 0.000 0.456 47 N N 1.912 120.596 118.700 -0.027 0.000 2.688 47 N HA -0.113 4.626 4.740 -0.001 0.000 0.258 47 N C -2.406 173.089 175.510 -0.025 0.000 1.016 47 N CA 0.473 53.510 53.050 -0.022 0.000 0.747 47 N CB -1.624 36.854 38.487 -0.014 0.000 0.895 47 N HN 0.514 nan 8.380 nan 0.000 0.543 48 P HA 0.094 nan 4.420 nan 0.000 0.268 48 P C 0.690 177.979 177.300 -0.018 0.000 1.205 48 P CA -0.123 62.955 63.100 -0.037 0.000 0.771 48 P CB 0.781 32.440 31.700 -0.069 0.000 0.858 49 S N 0.406 116.102 115.700 -0.007 0.000 2.558 49 S HA 0.139 4.608 4.470 -0.001 0.000 0.217 49 S C 0.708 175.317 174.600 0.015 0.000 0.975 49 S CA 0.149 58.351 58.200 0.004 0.000 0.912 49 S CB -0.440 62.763 63.200 0.006 0.000 0.776 49 S HN 0.713 nan 8.310 nan 0.000 0.526 50 S N -1.120 114.593 115.700 0.022 0.000 2.615 50 S HA 0.446 4.916 4.470 -0.001 0.000 0.269 50 S C 0.461 175.092 174.600 0.052 0.000 1.161 50 S CA -0.274 57.954 58.200 0.046 0.000 0.817 50 S CB 0.658 63.898 63.200 0.067 0.000 1.131 50 S HN -0.029 nan 8.310 nan 0.000 0.467 51 T N 1.267 115.876 114.554 0.091 0.000 2.720 51 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 51 T C 1.673 176.473 174.700 0.166 0.000 1.037 51 T CA 1.839 64.011 62.100 0.120 0.000 1.144 51 T CB -0.532 68.431 68.868 0.158 0.000 0.864 51 T HN 0.492 nan 8.240 nan 0.000 0.444 52 L N 1.283 122.618 121.223 0.186 0.000 2.141 52 L HA 0.198 4.537 4.340 -0.001 0.000 0.209 52 L C 2.575 179.534 176.870 0.150 0.000 1.094 52 L CA 1.440 56.415 54.840 0.225 0.000 0.763 52 L CB -0.963 41.226 42.059 0.218 0.000 0.908 52 L HN 0.219 nan 8.230 nan 0.000 0.437 53 A N -1.073 121.788 122.820 0.069 0.000 1.978 53 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 53 A C 2.242 179.779 177.584 -0.078 0.000 1.170 53 A CA 1.845 53.888 52.037 0.009 0.000 0.636 53 A CB -1.092 17.908 19.000 0.000 0.000 0.810 53 A HN 0.297 nan 8.150 nan 0.000 0.448 54 V N -1.555 118.244 119.914 -0.192 0.000 2.380 54 V HA -0.253 3.866 4.120 -0.001 0.000 0.251 54 V C 1.535 177.259 176.094 -0.616 0.000 1.063 54 V CA 1.798 63.811 62.300 -0.478 0.000 1.055 54 V CB -0.950 30.432 31.823 -0.736 0.000 0.657 54 V HN 0.585 nan 8.190 nan 0.000 0.455 55 F N 0.151 120.101 119.950 0.000 0.000 2.730 55 F HA 0.563 5.090 4.527 -0.001 0.000 0.295 55 F C 1.598 177.388 175.800 -0.017 0.000 1.143 55 F CA 0.234 58.227 58.000 -0.011 0.000 1.367 55 F CB -0.020 38.976 39.000 -0.008 0.000 0.970 55 F HN 0.182 nan 8.300 nan 0.000 0.514 56 G N -0.120 108.708 108.800 0.047 0.000 2.159 56 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.256 56 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.256 56 G C 1.249 176.178 174.900 0.049 0.000 0.977 56 G CA 0.055 45.170 45.100 0.025 0.000 0.652 56 G HN 1.240 nan 8.290 nan 0.000 0.531 57 G N -2.127 106.721 108.800 0.081 0.000 2.175 57 G HA2 0.073 4.033 3.960 -0.001 0.000 0.244 57 G HA3 0.073 4.033 3.960 -0.001 0.000 0.244 57 G C 0.149 175.107 174.900 0.096 0.000 0.982 57 G CA 0.687 45.836 45.100 0.082 0.000 0.641 57 G HN 1.829 nan 8.290 nan 0.000 0.527 58 S N -0.498 115.264 115.700 0.103 0.000 2.614 58 S HA 0.484 4.954 4.470 -0.001 0.000 0.288 58 S C 0.733 175.394 174.600 0.100 0.000 1.137 58 S CA -0.432 57.826 58.200 0.098 0.000 0.992 58 S CB 1.992 65.234 63.200 0.070 0.000 1.026 58 S HN 0.321 nan 8.310 nan 0.000 0.486 59 E N 2.043 122.313 120.200 0.116 0.000 2.209 59 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 59 E C 2.031 178.658 176.600 0.045 0.000 0.993 59 E CA 1.147 57.602 56.400 0.090 0.000 0.819 59 E CB -0.086 29.705 29.700 0.151 0.000 0.745 59 E HN 0.738 nan 8.360 nan 0.000 0.477 60 A N 1.571 124.420 122.820 0.048 0.000 2.024 60 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 60 A C 1.682 179.275 177.584 0.014 0.000 1.164 60 A CA 1.287 53.339 52.037 0.024 0.000 0.643 60 A CB -0.339 18.674 19.000 0.022 0.000 0.806 60 A HN 0.141 nan 8.150 nan 0.000 0.451 61 N N -0.380 118.335 118.700 0.026 0.000 2.453 61 N HA -0.001 4.738 4.740 -0.001 0.000 0.183 61 N C 0.964 176.464 175.510 -0.017 0.000 1.041 61 N CA 0.805 53.871 53.050 0.026 0.000 0.900 61 N CB -0.201 38.325 38.487 0.065 0.000 0.961 61 N HN 0.519 nan 8.380 nan 0.000 0.443 62 L N -0.302 120.882 121.223 -0.064 0.000 2.769 62 L HA 0.267 4.607 4.340 -0.001 0.000 0.240 62 L C 1.994 178.799 176.870 -0.109 0.000 1.163 62 L CA -0.140 54.608 54.840 -0.153 0.000 0.962 62 L CB 0.197 42.091 42.059 -0.274 0.000 1.258 62 L HN -0.023 nan 8.230 nan 0.000 0.513 63 R N 0.276 120.742 120.500 -0.058 0.000 2.096 63 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 63 R C 2.056 178.325 176.300 -0.052 0.000 1.139 63 R CA 1.846 57.920 56.100 -0.044 0.000 0.952 63 R CB -0.158 30.128 30.300 -0.023 0.000 0.854 63 R HN 0.189 nan 8.270 nan 0.000 0.436 64 V N -0.069 119.815 119.914 -0.050 0.000 2.287 64 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 64 V C 2.369 178.422 176.094 -0.069 0.000 1.053 64 V CA 2.129 64.400 62.300 -0.049 0.000 1.027 64 V CB -1.000 30.802 31.823 -0.035 0.000 0.646 64 V HN 0.681 nan 8.190 nan 0.000 0.447 65 G N -0.381 108.359 108.800 -0.101 0.000 2.418 65 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 65 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 65 G C 1.598 176.424 174.900 -0.123 0.000 1.158 65 G CA 0.932 45.954 45.100 -0.130 0.000 0.771 65 G HN 0.471 nan 8.290 nan 0.000 0.545 66 L N -0.048 121.105 121.223 -0.116 0.000 2.056 66 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 66 L C 2.877 179.706 176.870 -0.069 0.000 1.078 66 L CA 1.067 55.850 54.840 -0.096 0.000 0.749 66 L CB -0.353 41.656 42.059 -0.083 0.000 0.901 66 L HN 0.256 nan 8.230 nan 0.000 0.433 67 E N -0.403 119.763 120.200 -0.058 0.000 2.051 67 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 67 E C 2.114 178.684 176.600 -0.050 0.000 0.991 67 E CA 1.785 58.158 56.400 -0.045 0.000 0.799 67 E CB -0.146 29.532 29.700 -0.038 0.000 0.748 67 E HN 0.446 nan 8.360 nan 0.000 0.449 68 T N 2.178 116.698 114.554 -0.057 0.000 2.720 68 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 68 T C 1.936 176.598 174.700 -0.064 0.000 1.037 68 T CA 0.905 62.972 62.100 -0.056 0.000 1.144 68 T CB -0.250 68.584 68.868 -0.057 0.000 0.864 68 T HN 0.170 nan 8.240 nan 0.000 0.444 69 L N 0.668 121.844 121.223 -0.078 0.000 2.083 69 L HA -0.050 4.290 4.340 -0.001 0.000 0.209 69 L C 2.171 179.002 176.870 -0.064 0.000 1.083 69 L CA 1.317 56.106 54.840 -0.085 0.000 0.752 69 L CB -0.370 41.629 42.059 -0.100 0.000 0.899 69 L HN 0.271 nan 8.230 nan 0.000 0.433 70 L N -0.208 120.983 121.223 -0.053 0.000 2.042 70 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 70 L C 2.658 179.504 176.870 -0.039 0.000 1.076 70 L CA 1.439 56.254 54.840 -0.042 0.000 0.749 70 L CB -1.352 40.686 42.059 -0.035 0.000 0.893 70 L HN 0.415 nan 8.230 nan 0.000 0.432 71 G N -0.746 108.029 108.800 -0.042 0.000 2.403 71 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.216 71 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.216 71 G C 1.611 176.485 174.900 -0.044 0.000 1.154 71 G CA 0.541 45.617 45.100 -0.040 0.000 0.784 71 G HN 0.154 nan 8.290 nan 0.000 0.538 72 V N 0.933 120.816 119.914 -0.051 0.000 2.343 72 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 72 V C 2.833 178.898 176.094 -0.049 0.000 1.051 72 V CA 1.319 63.586 62.300 -0.056 0.000 1.036 72 V CB -0.288 31.493 31.823 -0.069 0.000 0.654 72 V HN 0.330 nan 8.190 nan 0.000 0.451 73 L N -0.302 120.893 121.223 -0.046 0.000 2.179 73 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 73 L C 1.642 178.497 176.870 -0.025 0.000 1.096 73 L CA 1.592 56.412 54.840 -0.034 0.000 0.779 73 L CB -0.359 41.681 42.059 -0.031 0.000 0.922 73 L HN 0.445 nan 8.230 nan 0.000 0.443 74 N N -0.920 117.763 118.700 -0.027 0.000 2.166 74 N HA 0.189 4.929 4.740 -0.001 0.000 0.213 74 N C 0.180 175.677 175.510 -0.022 0.000 1.222 74 N CA -0.059 52.978 53.050 -0.022 0.000 0.900 74 N CB 0.820 39.295 38.487 -0.021 0.000 1.055 74 N HN 0.073 nan 8.380 nan 0.000 0.515 75 A N 0.469 123.273 122.820 -0.027 0.000 2.320 75 A HA 0.604 4.923 4.320 -0.001 0.000 0.287 75 A C -0.135 177.433 177.584 -0.027 0.000 1.181 75 A CA -0.132 51.889 52.037 -0.027 0.000 0.831 75 A CB 0.447 19.428 19.000 -0.032 0.000 1.102 75 A HN 0.071 nan 8.150 nan 0.000 0.513 76 S N 2.015 117.702 115.700 -0.023 0.000 2.112 76 S HA 0.324 4.793 4.470 -0.001 0.000 0.151 76 S C -0.227 174.361 174.600 -0.020 0.000 1.723 76 S CA -0.336 57.851 58.200 -0.021 0.000 1.263 76 S CB 0.481 63.672 63.200 -0.015 0.000 1.194 76 S HN 0.664 nan 8.310 nan 0.000 0.419 77 S N 1.867 117.552 115.700 -0.025 0.000 2.608 77 S HA 0.287 4.756 4.470 -0.001 0.000 0.291 77 S C 1.274 175.856 174.600 -0.029 0.000 1.146 77 S CA -0.999 57.187 58.200 -0.025 0.000 1.043 77 S CB 0.989 64.173 63.200 -0.026 0.000 1.037 77 S HN 0.734 nan 8.310 nan 0.000 0.520 78 R N 0.904 121.388 120.500 -0.027 0.000 2.320 78 R HA 0.130 4.469 4.340 -0.001 0.000 0.211 78 R C 0.299 176.578 176.300 -0.034 0.000 0.931 78 R CA -0.026 56.056 56.100 -0.030 0.000 1.071 78 R CB -0.342 29.944 30.300 -0.023 0.000 1.025 78 R HN 0.710 nan 8.270 nan 0.000 0.495 79 Q N -0.557 119.223 119.800 -0.033 0.000 2.683 79 Q HA 0.639 4.978 4.340 -0.001 0.000 0.302 79 Q C -0.477 175.502 176.000 -0.035 0.000 1.042 79 Q CA -0.836 54.948 55.803 -0.032 0.000 0.773 79 Q CB 1.661 30.385 28.738 -0.023 0.000 1.508 79 Q HN 0.092 nan 8.270 nan 0.000 0.459 80 G N -0.493 108.288 108.800 -0.032 0.000 2.756 80 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.678 80 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.678 80 G C 0.043 174.916 174.900 -0.045 0.000 1.349 80 G CA -0.237 44.843 45.100 -0.034 0.000 0.847 80 G HN 0.634 nan 8.290 nan 0.000 0.548 81 L N -0.034 121.157 121.223 -0.054 0.000 2.131 81 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 81 L C 2.719 179.544 176.870 -0.074 0.000 1.092 81 L CA 1.919 56.715 54.840 -0.073 0.000 0.759 81 L CB -0.365 41.622 42.059 -0.120 0.000 0.903 81 L HN 0.710 nan 8.230 nan 0.000 0.435 82 N N 0.329 118.989 118.700 -0.066 0.000 2.223 82 N HA -0.163 4.576 4.740 -0.001 0.000 0.185 82 N C 1.792 177.255 175.510 -0.077 0.000 1.016 82 N CA 1.153 54.165 53.050 -0.064 0.000 0.863 82 N CB 0.018 38.473 38.487 -0.053 0.000 0.983 82 N HN 0.276 nan 8.380 nan 0.000 0.429 83 A N 0.250 123.023 122.820 -0.079 0.000 2.067 83 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 83 A C 1.914 179.405 177.584 -0.155 0.000 1.158 83 A CA 1.114 53.094 52.037 -0.095 0.000 0.661 83 A CB -0.461 18.494 19.000 -0.074 0.000 0.801 83 A HN 0.487 nan 8.150 nan 0.000 0.452 84 E N -0.035 120.054 120.200 -0.186 0.000 2.077 84 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 84 E C 1.803 178.118 176.600 -0.476 0.000 0.989 84 E CA 1.220 57.397 56.400 -0.372 0.000 0.800 84 E CB -0.304 29.237 29.700 -0.266 0.000 0.746 84 E HN 0.656 nan 8.360 nan 0.000 0.452 85 L N 0.602 121.702 121.223 -0.204 0.000 2.083 85 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 85 L C 2.537 179.358 176.870 -0.082 0.000 1.083 85 L CA 1.164 55.957 54.840 -0.078 0.000 0.752 85 L CB -0.543 41.498 42.059 -0.030 0.000 0.899 85 L HN 0.157 nan 8.230 nan 0.000 0.433 86 T N -0.722 113.767 114.554 -0.107 0.000 2.777 86 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 86 T C 2.026 176.674 174.700 -0.087 0.000 1.040 86 T CA 1.058 63.108 62.100 -0.083 0.000 1.141 86 T CB -0.145 68.678 68.868 -0.074 0.000 0.868 86 T HN 0.285 nan 8.240 nan 0.000 0.444 87 R N 0.002 120.411 120.500 -0.153 0.000 2.091 87 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 87 R C 2.313 178.583 176.300 -0.051 0.000 1.136 87 R CA 1.407 57.425 56.100 -0.137 0.000 0.959 87 R CB -0.470 29.700 30.300 -0.217 0.000 0.856 87 R HN 0.420 nan 8.270 nan 0.000 0.437 88 Y N 0.729 121.019 120.300 -0.018 0.000 2.242 88 Y HA -0.110 4.438 4.550 -0.002 0.000 0.291 88 Y C 2.628 178.510 175.900 -0.031 0.000 1.137 88 Y CA 0.859 58.947 58.100 -0.020 0.000 1.181 88 Y CB -0.938 37.505 38.460 -0.028 0.000 0.989 88 Y HN -0.004 nan 8.280 nan 0.000 0.527 89 T N 0.580 115.187 114.554 0.088 0.000 2.708 89 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 89 T C 2.167 176.857 174.700 -0.017 0.000 1.037 89 T CA 1.372 63.468 62.100 -0.006 0.000 1.146 89 T CB -0.591 68.239 68.868 -0.065 0.000 0.865 89 T HN 0.199 nan 8.240 nan 0.000 0.435 90 L N 0.699 121.920 121.223 -0.003 0.000 2.093 90 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 90 L C 2.844 179.744 176.870 0.050 0.000 1.085 90 L CA 0.875 55.723 54.840 0.014 0.000 0.755 90 L CB -0.524 41.540 42.059 0.008 0.000 0.904 90 L HN 0.217 nan 8.230 nan 0.000 0.435 91 S N 0.099 115.839 115.700 0.067 0.000 2.383 91 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 91 S C 1.982 176.642 174.600 0.099 0.000 1.026 91 S CA 1.091 59.345 58.200 0.090 0.000 0.981 91 S CB -0.242 63.032 63.200 0.123 0.000 0.818 91 S HN 0.280 nan 8.310 nan 0.000 0.472 92 L N 0.677 121.957 121.223 0.095 0.000 2.083 92 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 92 L C 2.493 179.428 176.870 0.108 0.000 1.083 92 L CA 1.117 56.015 54.840 0.097 0.000 0.752 92 L CB -0.453 41.644 42.059 0.063 0.000 0.899 92 L HN 0.343 nan 8.230 nan 0.000 0.433 93 M N -1.212 118.447 119.600 0.098 0.000 2.132 93 M HA -0.176 4.304 4.480 -0.001 0.000 0.263 93 M C 2.284 178.690 176.300 0.177 0.000 1.065 93 M CA 1.319 56.726 55.300 0.179 0.000 1.122 93 M CB -0.248 32.448 32.600 0.161 0.000 1.365 93 M HN 0.054 nan 8.290 nan 0.000 0.411 94 V N 0.313 120.299 119.914 0.120 0.000 2.343 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 94 V C 2.271 178.407 176.094 0.070 0.000 1.051 94 V CA 1.455 63.809 62.300 0.089 0.000 1.036 94 V CB -0.623 31.241 31.823 0.069 0.000 0.654 94 V HN 0.381 nan 8.190 nan 0.000 0.451 95 L N 0.064 121.333 121.223 0.076 0.000 2.109 95 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 95 L C 2.469 179.370 176.870 0.051 0.000 1.086 95 L CA 1.844 56.718 54.840 0.057 0.000 0.760 95 L CB -0.846 41.260 42.059 0.077 0.000 0.910 95 L HN 0.347 nan 8.230 nan 0.000 0.437 96 E N -0.403 119.847 120.200 0.083 0.000 2.110 96 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 96 E C 2.145 178.746 176.600 0.002 0.000 0.988 96 E CA 0.827 57.270 56.400 0.071 0.000 0.804 96 E CB 0.071 29.857 29.700 0.144 0.000 0.745 96 E HN 0.353 nan 8.360 nan 0.000 0.458 97 R N 0.530 121.026 120.500 -0.008 0.000 2.092 97 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 97 R C 2.184 178.455 176.300 -0.049 0.000 1.119 97 R CA 0.761 56.814 56.100 -0.078 0.000 0.970 97 R CB -0.302 29.971 30.300 -0.044 0.000 0.864 97 R HN 0.056 nan 8.270 nan 0.000 0.440 98 K N 0.973 121.363 120.400 -0.018 0.000 2.057 98 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 98 K C 2.075 178.660 176.600 -0.026 0.000 1.050 98 K CA 0.658 56.934 56.287 -0.019 0.000 0.935 98 K CB -0.808 31.685 32.500 -0.011 0.000 0.715 98 K HN 0.100 nan 8.250 nan 0.000 0.439 99 L N 1.255 122.464 121.223 -0.023 0.000 2.012 99 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 99 L C 1.839 178.692 176.870 -0.028 0.000 1.073 99 L CA 1.895 56.721 54.840 -0.023 0.000 0.748 99 L CB -0.695 41.358 42.059 -0.010 0.000 0.891 99 L HN 0.011 nan 8.230 nan 0.000 0.431 100 S N -1.175 114.500 115.700 -0.041 0.000 2.481 100 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 100 S C 1.861 176.432 174.600 -0.049 0.000 0.996 100 S CA 0.980 59.150 58.200 -0.050 0.000 0.942 100 S CB -0.140 63.010 63.200 -0.083 0.000 0.768 100 S HN 0.538 nan 8.310 nan 0.000 0.520 101 S N 1.195 116.867 115.700 -0.046 0.000 2.478 101 S HA 0.315 4.784 4.470 -0.001 0.000 0.222 101 S C 0.878 175.462 174.600 -0.027 0.000 1.008 101 S CA 0.020 58.198 58.200 -0.037 0.000 0.928 101 S CB 0.055 63.234 63.200 -0.034 0.000 0.781 101 S HN 0.526 nan 8.310 nan 0.000 0.518 102 A N 2.249 125.053 122.820 -0.026 0.000 2.396 102 A HA 0.426 4.745 4.320 -0.001 0.000 0.279 102 A C 0.129 177.701 177.584 -0.020 0.000 1.165 102 A CA -0.375 51.649 52.037 -0.023 0.000 0.824 102 A CB -0.004 18.981 19.000 -0.024 0.000 1.100 102 A HN 0.176 nan 8.150 nan 0.000 0.516 103 K N 2.456 122.846 120.400 -0.017 0.000 2.466 103 K HA 0.296 4.615 4.320 -0.001 0.000 0.278 103 K C 1.315 177.906 176.600 -0.015 0.000 1.048 103 K CA 1.669 57.947 56.287 -0.015 0.000 1.088 103 K CB -0.297 32.196 32.500 -0.013 0.000 0.884 103 K HN 1.656 nan 8.250 nan 0.000 0.478 104 G N 2.593 111.385 108.800 -0.013 0.000 2.225 104 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.254 104 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.254 104 G C 1.047 175.939 174.900 -0.013 0.000 0.988 104 G CA 0.643 45.736 45.100 -0.012 0.000 0.625 104 G HN 0.851 nan 8.290 nan 0.000 0.527 105 A N 0.189 122.999 122.820 -0.016 0.000 1.898 105 A HA 0.343 4.663 4.320 -0.001 0.000 0.216 105 A C 2.429 180.005 177.584 -0.014 0.000 1.181 105 A CA 1.866 53.892 52.037 -0.018 0.000 0.620 105 A CB -0.375 18.611 19.000 -0.023 0.000 0.819 105 A HN 0.811 nan 8.150 nan 0.000 0.442 106 L N -0.663 120.553 121.223 -0.011 0.000 2.083 106 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 106 L C 2.345 179.213 176.870 -0.004 0.000 1.083 106 L CA 1.802 56.639 54.840 -0.005 0.000 0.752 106 L CB -0.473 41.584 42.059 -0.004 0.000 0.899 106 L HN 0.557 nan 8.230 nan 0.000 0.433 107 D N -0.827 119.569 120.400 -0.006 0.000 2.097 107 D HA -0.189 4.450 4.640 -0.001 0.000 0.195 107 D C 1.961 178.258 176.300 -0.005 0.000 0.989 107 D CA 1.740 55.737 54.000 -0.005 0.000 0.827 107 D CB 0.202 40.998 40.800 -0.006 0.000 0.966 107 D HN 0.106 nan 8.370 nan 0.000 0.456 108 T N 0.360 114.909 114.554 -0.007 0.000 2.684 108 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 108 T C 1.772 176.469 174.700 -0.005 0.000 1.036 108 T CA 1.155 63.251 62.100 -0.008 0.000 1.148 108 T CB -0.484 68.376 68.868 -0.012 0.000 0.863 108 T HN 0.103 nan 8.240 nan 0.000 0.436 109 L N 1.482 122.703 121.223 -0.005 0.000 2.012 109 L HA 0.005 4.344 4.340 -0.001 0.000 0.210 109 L C 2.617 179.490 176.870 0.005 0.000 1.073 109 L CA 2.243 57.084 54.840 0.001 0.000 0.748 109 L CB -1.319 40.743 42.059 0.005 0.000 0.891 109 L HN 0.317 nan 8.230 nan 0.000 0.431 110 G N -0.809 107.993 108.800 0.003 0.000 2.440 110 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.218 110 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.218 110 G C 1.511 176.412 174.900 0.001 0.000 1.154 110 G CA 0.869 45.970 45.100 0.002 0.000 0.767 110 G HN 0.497 nan 8.290 nan 0.000 0.552 111 N N 0.243 118.943 118.700 0.000 0.000 2.120 111 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 111 N C 2.398 177.909 175.510 0.001 0.000 1.024 111 N CA 0.615 53.665 53.050 -0.000 0.000 0.852 111 N CB -0.175 38.312 38.487 -0.001 0.000 1.003 111 N HN 0.130 nan 8.380 nan 0.000 0.424 112 R N 1.118 121.619 120.500 0.002 0.000 2.075 112 R HA 0.038 4.377 4.340 -0.001 0.000 0.232 112 R C 2.316 178.621 176.300 0.008 0.000 1.126 112 R CA 0.485 56.588 56.100 0.005 0.000 0.963 112 R CB -0.778 29.525 30.300 0.005 0.000 0.858 112 R HN 0.331 nan 8.270 nan 0.000 0.435 113 I N 1.002 121.577 120.570 0.009 0.000 2.179 113 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 113 I C 1.985 178.106 176.117 0.006 0.000 1.088 113 I CA 1.235 62.541 61.300 0.010 0.000 1.357 113 I CB -0.321 37.686 38.000 0.010 0.000 1.051 113 I HN 0.119 nan 8.210 nan 0.000 0.409 114 N N 1.044 119.746 118.700 0.002 0.000 2.309 114 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 114 N C 1.763 177.272 175.510 -0.001 0.000 1.018 114 N CA 1.219 54.269 53.050 -0.000 0.000 0.876 114 N CB -0.234 38.252 38.487 -0.002 0.000 0.972 114 N HN 0.308 nan 8.380 nan 0.000 0.434 115 G N -0.159 108.642 108.800 0.001 0.000 2.559 115 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.216 115 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.216 115 G C 1.301 176.202 174.900 0.003 0.000 1.126 115 G CA 0.163 45.264 45.100 0.002 0.000 0.778 115 G HN 0.320 nan 8.290 nan 0.000 0.543 116 L N -0.204 121.022 121.223 0.005 0.000 2.353 116 L HA -0.129 4.210 4.340 -0.001 0.000 0.220 116 L C 2.909 179.781 176.870 0.002 0.000 1.133 116 L CA 0.682 55.527 54.840 0.008 0.000 0.798 116 L CB -0.332 41.735 42.059 0.013 0.000 0.922 116 L HN 0.301 nan 8.230 nan 0.000 0.445 117 Q N -0.234 119.561 119.800 -0.008 0.000 2.234 117 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 117 Q C 2.252 178.219 176.000 -0.055 0.000 0.980 117 Q CA 1.151 56.938 55.803 -0.027 0.000 0.869 117 Q CB -0.140 28.584 28.738 -0.024 0.000 0.912 117 Q HN 0.486 nan 8.270 nan 0.000 0.436 118 R N 0.255 120.736 120.500 -0.032 0.000 2.105 118 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 118 R C 1.829 178.096 176.300 -0.054 0.000 1.135 118 R CA 1.559 57.639 56.100 -0.033 0.000 0.967 118 R CB 0.023 30.330 30.300 0.012 0.000 0.861 118 R HN 0.310 nan 8.270 nan 0.000 0.442 119 Q N -0.390 119.413 119.800 0.005 0.000 2.373 119 Q HA 0.115 4.455 4.340 -0.001 0.000 0.210 119 Q C 1.900 177.968 176.000 0.114 0.000 0.913 119 Q CA 0.373 56.248 55.803 0.120 0.000 0.911 119 Q CB 0.268 29.075 28.738 0.115 0.000 1.040 119 Q HN 0.217 nan 8.270 nan 0.000 0.521 120 L N 0.938 122.175 121.223 0.023 0.000 2.275 120 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 120 L C 2.294 179.140 176.870 -0.039 0.000 1.119 120 L CA 0.998 55.855 54.840 0.028 0.000 0.790 120 L CB -0.195 41.872 42.059 0.014 0.000 0.919 120 L HN 0.349 nan 8.230 nan 0.000 0.443 121 E N 0.102 120.195 120.200 -0.178 0.000 2.118 121 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 121 E C 1.630 178.134 176.600 -0.160 0.000 0.992 121 E CA 1.734 57.984 56.400 -0.250 0.000 0.804 121 E CB 0.050 29.466 29.700 -0.473 0.000 0.741 121 E HN 0.685 nan 8.360 nan 0.000 0.458 122 H N -2.672 116.363 119.070 -0.059 0.000 2.729 122 H HA 0.216 4.771 4.556 -0.002 0.000 0.263 122 H C -0.304 174.701 175.328 -0.539 0.000 0.961 122 H CA -0.513 55.347 56.048 -0.313 0.000 1.217 122 H CB 0.615 30.121 29.762 -0.427 0.000 1.447 122 H HN -0.040 nan 8.280 nan 0.000 0.496 123 F N 0.945 120.953 119.950 0.097 0.000 2.576 123 F HA 0.259 4.785 4.527 -0.002 0.000 0.313 123 F C -0.264 175.554 175.800 0.031 0.000 1.078 123 F CA -1.381 56.655 58.000 0.060 0.000 0.921 123 F CB 1.597 40.631 39.000 0.057 0.000 1.232 123 F HN -0.103 nan 8.300 nan 0.000 0.459 124 D N 1.152 121.671 120.400 0.197 0.000 2.344 124 D HA 0.113 4.752 4.640 -0.001 0.000 0.244 124 D C 1.150 177.515 176.300 0.108 0.000 1.134 124 D CA -0.196 53.873 54.000 0.113 0.000 0.930 124 D CB 0.967 41.809 40.800 0.070 0.000 1.175 124 D HN 0.453 nan 8.370 nan 0.000 0.437 125 L N 1.276 122.549 121.223 0.084 0.000 2.042 125 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 125 L C 1.641 178.547 176.870 0.059 0.000 1.076 125 L CA 1.815 56.704 54.840 0.082 0.000 0.749 125 L CB -0.287 41.842 42.059 0.116 0.000 0.893 125 L HN 0.319 nan 8.230 nan 0.000 0.432 126 Q N 0.097 119.916 119.800 0.031 0.000 2.403 126 Q HA 0.136 4.475 4.340 -0.001 0.000 0.203 126 Q C 0.891 176.899 176.000 0.013 0.000 0.932 126 Q CA 0.545 56.352 55.803 0.006 0.000 0.945 126 Q CB -0.417 28.292 28.738 -0.048 0.000 1.045 126 Q HN 0.716 nan 8.270 nan 0.000 0.511 127 S N 0.125 115.849 115.700 0.039 0.000 2.576 127 S HA 0.046 4.515 4.470 -0.001 0.000 0.272 127 S C 1.075 175.673 174.600 -0.003 0.000 1.352 127 S CA -0.392 57.834 58.200 0.045 0.000 1.021 127 S CB 1.164 64.435 63.200 0.119 0.000 0.887 127 S HN 0.182 nan 8.310 nan 0.000 0.542 128 E N 1.126 121.315 120.200 -0.019 0.000 2.097 128 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 128 E C 1.936 178.470 176.600 -0.109 0.000 1.000 128 E CA 1.841 58.209 56.400 -0.053 0.000 0.804 128 E CB -0.635 29.036 29.700 -0.048 0.000 0.740 128 E HN 0.803 nan 8.360 nan 0.000 0.454 129 T N 1.564 115.992 114.554 -0.211 0.000 2.746 129 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 129 T C 1.731 176.314 174.700 -0.195 0.000 1.039 129 T CA 0.652 62.545 62.100 -0.346 0.000 1.142 129 T CB -0.046 68.285 68.868 -0.895 0.000 0.866 129 T HN 0.039 nan 8.240 nan 0.000 0.444 130 L N 0.197 121.356 121.223 -0.106 0.000 2.109 130 L HA 0.083 4.422 4.340 -0.001 0.000 0.207 130 L C 2.380 179.236 176.870 -0.024 0.000 1.086 130 L CA 1.460 56.281 54.840 -0.032 0.000 0.760 130 L CB -1.000 41.074 42.059 0.026 0.000 0.910 130 L HN 0.299 nan 8.230 nan 0.000 0.437 131 M N -0.761 118.823 119.600 -0.027 0.000 2.108 131 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 131 M C 2.597 178.881 176.300 -0.027 0.000 1.066 131 M CA 1.515 56.802 55.300 -0.022 0.000 1.107 131 M CB -0.682 31.904 32.600 -0.024 0.000 1.356 131 M HN 0.102 nan 8.290 nan 0.000 0.406 132 S N -0.693 114.980 115.700 -0.044 0.000 2.387 132 S HA -0.008 4.461 4.470 -0.001 0.000 0.226 132 S C 1.973 176.556 174.600 -0.027 0.000 1.026 132 S CA 1.195 59.372 58.200 -0.039 0.000 0.972 132 S CB -0.294 62.871 63.200 -0.060 0.000 0.814 132 S HN 0.537 nan 8.310 nan 0.000 0.477 133 A N 1.316 124.115 122.820 -0.035 0.000 1.930 133 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 133 A C 2.209 179.796 177.584 0.005 0.000 1.175 133 A CA 1.423 53.449 52.037 -0.018 0.000 0.627 133 A CB -0.568 18.418 19.000 -0.023 0.000 0.815 133 A HN 0.607 nan 8.150 nan 0.000 0.443 134 M N -0.610 118.994 119.600 0.008 0.000 2.132 134 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 134 M C 2.555 178.882 176.300 0.046 0.000 1.065 134 M CA 1.317 56.632 55.300 0.025 0.000 1.122 134 M CB -0.425 32.186 32.600 0.018 0.000 1.365 134 M HN 0.472 nan 8.290 nan 0.000 0.411 135 A N 0.578 123.416 122.820 0.030 0.000 1.908 135 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 135 A C 2.359 179.996 177.584 0.088 0.000 1.181 135 A CA 2.011 54.080 52.037 0.054 0.000 0.627 135 A CB -0.929 18.082 19.000 0.019 0.000 0.818 135 A HN 0.508 nan 8.150 nan 0.000 0.445 136 A N -0.222 122.626 122.820 0.048 0.000 1.969 136 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 136 A C 2.085 179.693 177.584 0.039 0.000 1.169 136 A CA 1.392 53.450 52.037 0.036 0.000 0.635 136 A CB -0.568 18.441 19.000 0.014 0.000 0.810 136 A HN 0.523 nan 8.150 nan 0.000 0.445 137 I N -2.112 118.488 120.570 0.050 0.000 2.179 137 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 137 I C 2.464 178.613 176.117 0.053 0.000 1.088 137 I CA 1.785 63.111 61.300 0.043 0.000 1.357 137 I CB -0.506 37.523 38.000 0.048 0.000 1.051 137 I HN 0.515 nan 8.210 nan 0.000 0.409 138 Y N 1.536 121.831 120.300 -0.008 0.000 2.097 138 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 138 Y C 2.489 178.384 175.900 -0.008 0.000 1.152 138 Y CA 1.787 59.883 58.100 -0.007 0.000 1.136 138 Y CB -0.451 38.002 38.460 -0.012 0.000 0.975 138 Y HN -0.148 nan 8.280 nan 0.000 0.498 139 V N 0.465 120.412 119.914 0.054 0.000 2.407 139 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 139 V C 1.812 177.857 176.094 -0.081 0.000 1.055 139 V CA 2.249 64.536 62.300 -0.022 0.000 1.049 139 V CB -0.571 31.287 31.823 0.058 0.000 0.662 139 V HN 0.410 nan 8.190 nan 0.000 0.455 140 D N -0.570 119.798 120.400 -0.053 0.000 2.183 140 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 140 D C 1.971 178.229 176.300 -0.069 0.000 0.962 140 D CA 1.007 54.979 54.000 -0.048 0.000 0.849 140 D CB 0.227 41.013 40.800 -0.024 0.000 0.978 140 D HN 0.368 nan 8.370 nan 0.000 0.488 141 V N -0.004 119.857 119.914 -0.089 0.000 2.922 141 V HA 0.122 4.241 4.120 -0.001 0.000 0.242 141 V C 2.074 178.091 176.094 -0.128 0.000 1.094 141 V CA 0.458 62.708 62.300 -0.084 0.000 1.106 141 V CB 0.447 32.240 31.823 -0.050 0.000 0.799 141 V HN 0.043 nan 8.190 nan 0.000 0.474 142 I N -0.772 119.659 120.570 -0.231 0.000 2.900 142 I HA -0.008 4.161 4.170 -0.001 0.000 0.251 142 I C 2.523 178.424 176.117 -0.361 0.000 1.102 142 I CA 1.030 62.155 61.300 -0.292 0.000 1.457 142 I CB -0.266 37.523 38.000 -0.353 0.000 1.285 142 I HN 0.165 nan 8.210 nan 0.000 0.459 143 S N 1.433 116.785 115.700 -0.580 0.000 2.387 143 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 143 S C -0.576 173.922 174.600 -0.171 0.000 1.035 143 S CA 1.732 59.690 58.200 -0.405 0.000 1.014 143 S CB -1.027 61.956 63.200 -0.362 0.000 0.836 143 S HN 0.156 nan 8.310 nan 0.000 0.466 144 P HA 0.020 nan 4.420 nan 0.000 0.228 144 P C 0.853 178.115 177.300 -0.063 0.000 1.151 144 P CA 0.733 63.785 63.100 -0.079 0.000 0.770 144 P CB -0.129 31.529 31.700 -0.070 0.000 0.786 145 L N -2.630 118.548 121.223 -0.076 0.000 2.478 145 L HA 0.174 4.513 4.340 -0.001 0.000 0.223 145 L C 1.308 178.158 176.870 -0.032 0.000 1.140 145 L CA 0.224 55.034 54.840 -0.051 0.000 0.842 145 L CB -0.511 41.517 42.059 -0.053 0.000 0.953 145 L HN 0.043 nan 8.230 nan 0.000 0.452 146 G N -1.371 107.410 108.800 -0.030 0.000 2.687 146 G HA2 0.513 4.472 3.960 -0.001 0.000 0.291 146 G HA3 0.513 4.472 3.960 -0.001 0.000 0.291 146 G C -2.930 171.969 174.900 -0.003 0.000 1.420 146 G CA -0.872 44.222 45.100 -0.009 0.000 0.796 146 G HN -0.298 nan 8.290 nan 0.000 0.485 147 P HA 0.208 nan 4.420 nan 0.000 0.267 147 P C -0.160 177.159 177.300 0.031 0.000 1.200 147 P CA -0.355 62.755 63.100 0.017 0.000 0.772 147 P CB 0.381 32.093 31.700 0.020 0.000 0.855 148 R N 2.262 122.784 120.500 0.036 0.000 2.638 148 R HA 0.077 4.416 4.340 -0.001 0.000 0.268 148 R C 0.458 176.807 176.300 0.082 0.000 1.006 148 R CA 0.085 56.222 56.100 0.061 0.000 1.088 148 R CB -0.403 29.931 30.300 0.057 0.000 0.950 148 R HN 0.531 nan 8.270 nan 0.000 0.419 149 I N 3.659 124.301 120.570 0.119 0.000 2.668 149 I HA -0.113 4.056 4.170 -0.001 0.000 0.285 149 I C 0.902 177.089 176.117 0.117 0.000 1.168 149 I CA 0.485 61.863 61.300 0.130 0.000 1.424 149 I CB 0.367 38.455 38.000 0.146 0.000 1.377 149 I HN 0.089 nan 8.210 nan 0.000 0.560 150 Q N 6.394 126.272 119.800 0.130 0.000 2.361 150 Q HA 0.269 4.608 4.340 -0.001 0.000 0.250 150 Q C -0.657 175.457 176.000 0.190 0.000 1.023 150 Q CA -0.251 55.621 55.803 0.115 0.000 0.915 150 Q CB 1.333 30.120 28.738 0.080 0.000 1.238 150 Q HN 0.368 nan 8.270 nan 0.000 0.451 151 V N 3.603 123.594 119.914 0.128 0.000 2.370 151 V HA 0.429 4.548 4.120 -0.001 0.000 0.279 151 V C 0.508 176.653 176.094 0.086 0.000 1.029 151 V CA -0.426 61.960 62.300 0.144 0.000 0.870 151 V CB 1.399 33.202 31.823 -0.033 0.000 0.984 151 V HN 0.828 nan 8.190 nan 0.000 0.451 152 T N 1.645 116.265 114.554 0.110 0.000 2.930 152 T HA 0.976 5.325 4.350 -0.001 0.000 0.290 152 T C 0.178 174.782 174.700 -0.160 0.000 1.052 152 T CA 0.070 62.161 62.100 -0.014 0.000 1.017 152 T CB 2.423 71.287 68.868 -0.006 0.000 1.137 152 T HN 1.063 nan 8.240 nan 0.000 0.511 153 G N 0.363 108.972 108.800 -0.319 0.000 2.600 153 G HA2 0.364 4.323 3.960 -0.001 0.000 0.072 153 G HA3 0.364 4.323 3.960 -0.001 0.000 0.072 153 G C -0.777 173.876 174.900 -0.412 0.000 1.051 153 G CA -0.020 44.600 45.100 -0.801 0.000 1.230 153 G HN 1.114 nan 8.290 nan 0.000 0.547 154 S N 2.153 117.688 115.700 -0.274 0.000 2.410 154 S HA 0.575 5.044 4.470 -0.001 0.000 0.304 154 S C -1.085 173.469 174.600 -0.076 0.000 1.095 154 S CA -0.972 57.166 58.200 -0.105 0.000 1.089 154 S CB 1.479 64.654 63.200 -0.042 0.000 0.968 154 S HN 0.160 nan 8.310 nan 0.000 0.480 155 P HA -0.095 nan 4.420 nan 0.000 0.216 155 P C 1.310 178.593 177.300 -0.028 0.000 1.153 155 P CA 1.460 64.537 63.100 -0.039 0.000 0.858 155 P CB 0.073 31.757 31.700 -0.027 0.000 0.789 156 A N -0.812 121.996 122.820 -0.019 0.000 1.930 156 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 156 A C 2.336 179.913 177.584 -0.012 0.000 1.175 156 A CA 1.430 53.460 52.037 -0.012 0.000 0.627 156 A CB -1.610 17.387 19.000 -0.005 0.000 0.815 156 A HN 0.029 nan 8.150 nan 0.000 0.443 157 V N 0.070 119.975 119.914 -0.015 0.000 2.343 157 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 157 V C 2.402 178.484 176.094 -0.021 0.000 1.051 157 V CA 1.927 64.219 62.300 -0.012 0.000 1.036 157 V CB -0.670 31.145 31.823 -0.013 0.000 0.654 157 V HN 0.583 nan 8.190 nan 0.000 0.451 158 L N -0.450 120.753 121.223 -0.034 0.000 2.551 158 L HA -0.131 4.208 4.340 -0.001 0.000 0.228 158 L C 2.421 179.276 176.870 -0.024 0.000 1.153 158 L CA 0.860 55.679 54.840 -0.036 0.000 0.851 158 L CB -0.432 41.599 42.059 -0.046 0.000 0.959 158 L HN 0.423 nan 8.230 nan 0.000 0.451 159 Q N -0.874 118.915 119.800 -0.018 0.000 2.369 159 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 159 Q C 1.069 177.063 176.000 -0.011 0.000 0.963 159 Q CA 0.215 56.010 55.803 -0.013 0.000 0.894 159 Q CB 0.150 28.882 28.738 -0.010 0.000 0.965 159 Q HN 0.294 nan 8.270 nan 0.000 0.475 160 S N 1.332 117.025 115.700 -0.011 0.000 2.510 160 S HA 0.080 4.549 4.470 -0.001 0.000 0.279 160 S C -1.648 172.944 174.600 -0.013 0.000 1.284 160 S CA -1.589 56.606 58.200 -0.009 0.000 1.059 160 S CB 0.821 64.017 63.200 -0.007 0.000 0.901 160 S HN 0.019 nan 8.310 nan 0.000 0.491 161 P HA -0.077 nan 4.420 nan 0.000 0.219 161 P C 0.942 178.232 177.300 -0.017 0.000 1.150 161 P CA 0.982 64.073 63.100 -0.014 0.000 0.814 161 P CB 0.142 31.834 31.700 -0.013 0.000 0.787 162 Q N -0.187 119.604 119.800 -0.015 0.000 2.084 162 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 162 Q C 2.295 178.284 176.000 -0.018 0.000 0.978 162 Q CA 1.365 57.158 55.803 -0.016 0.000 0.844 162 Q CB -1.284 27.448 28.738 -0.011 0.000 0.898 162 Q HN 0.065 nan 8.270 nan 0.000 0.426 163 V N 0.664 120.569 119.914 -0.017 0.000 2.295 163 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 163 V C 2.240 178.311 176.094 -0.038 0.000 1.049 163 V CA 1.667 63.953 62.300 -0.023 0.000 1.024 163 V CB -0.606 31.205 31.823 -0.020 0.000 0.648 163 V HN 0.383 nan 8.190 nan 0.000 0.447 164 Q N -0.068 119.712 119.800 -0.034 0.000 2.096 164 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 164 Q C 2.447 178.420 176.000 -0.045 0.000 0.982 164 Q CA 2.084 57.863 55.803 -0.040 0.000 0.850 164 Q CB -0.682 28.041 28.738 -0.024 0.000 0.901 164 Q HN 0.671 nan 8.270 nan 0.000 0.422 165 A N 1.211 124.010 122.820 -0.035 0.000 1.873 165 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 165 A C 2.109 179.664 177.584 -0.048 0.000 1.186 165 A CA 1.562 53.579 52.037 -0.034 0.000 0.616 165 A CB -0.328 18.655 19.000 -0.028 0.000 0.823 165 A HN 0.266 nan 8.150 nan 0.000 0.442 166 K N -0.429 119.943 120.400 -0.047 0.000 2.057 166 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 166 K C 1.885 178.433 176.600 -0.086 0.000 1.049 166 K CA 1.374 57.630 56.287 -0.051 0.000 0.931 166 K CB -0.376 32.103 32.500 -0.035 0.000 0.714 166 K HN 0.295 nan 8.250 nan 0.000 0.440 167 V N 1.594 121.445 119.914 -0.106 0.000 2.295 167 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 167 V C 2.293 178.245 176.094 -0.237 0.000 1.049 167 V CA 1.650 63.851 62.300 -0.164 0.000 1.024 167 V CB -0.407 31.321 31.823 -0.158 0.000 0.648 167 V HN 0.264 nan 8.190 nan 0.000 0.447 168 R N 0.402 120.775 120.500 -0.212 0.000 2.092 168 R HA -0.006 4.333 4.340 -0.001 0.000 0.231 168 R C 2.345 178.473 176.300 -0.287 0.000 1.119 168 R CA 1.515 57.425 56.100 -0.317 0.000 0.970 168 R CB -1.427 28.812 30.300 -0.101 0.000 0.864 168 R HN 0.537 nan 8.270 nan 0.000 0.440 169 A N 0.352 123.090 122.820 -0.138 0.000 1.933 169 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 169 A C 2.185 179.708 177.584 -0.102 0.000 1.175 169 A CA 2.008 53.997 52.037 -0.081 0.000 0.628 169 A CB -0.760 18.218 19.000 -0.037 0.000 0.814 169 A HN 0.320 nan 8.150 nan 0.000 0.444 170 T N 0.462 114.937 114.554 -0.132 0.000 2.821 170 T HA -0.034 4.315 4.350 -0.001 0.000 0.267 170 T C 1.771 176.372 174.700 -0.166 0.000 1.046 170 T CA 1.289 63.318 62.100 -0.120 0.000 1.139 170 T CB -0.345 68.451 68.868 -0.120 0.000 0.871 170 T HN 0.370 nan 8.240 nan 0.000 0.454 171 L N 0.435 121.474 121.223 -0.306 0.000 2.083 171 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 171 L C 2.428 179.169 176.870 -0.216 0.000 1.083 171 L CA 0.733 55.342 54.840 -0.386 0.000 0.752 171 L CB -0.562 41.019 42.059 -0.797 0.000 0.899 171 L HN 0.226 nan 8.230 nan 0.000 0.433 172 L N 0.289 121.411 121.223 -0.169 0.000 2.046 172 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 172 L C 2.637 179.538 176.870 0.052 0.000 1.077 172 L CA 2.005 56.888 54.840 0.073 0.000 0.747 172 L CB -0.729 41.386 42.059 0.094 0.000 0.896 172 L HN 0.151 nan 8.230 nan 0.000 0.432 173 A N -0.579 122.249 122.820 0.013 0.000 1.933 173 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 173 A C 2.351 179.972 177.584 0.062 0.000 1.175 173 A CA 1.576 53.638 52.037 0.041 0.000 0.628 173 A CB -1.567 17.455 19.000 0.037 0.000 0.814 173 A HN 0.532 nan 8.150 nan 0.000 0.444 174 G N 0.008 108.824 108.800 0.026 0.000 2.418 174 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 174 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 174 G C 1.404 176.349 174.900 0.075 0.000 1.158 174 G CA 1.092 46.212 45.100 0.034 0.000 0.771 174 G HN 0.361 nan 8.290 nan 0.000 0.545 175 I N 0.780 121.409 120.570 0.099 0.000 2.226 175 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 175 I C 2.705 178.895 176.117 0.123 0.000 1.100 175 I CA 0.944 62.322 61.300 0.130 0.000 1.374 175 I CB -0.830 37.268 38.000 0.164 0.000 1.057 175 I HN 0.164 nan 8.210 nan 0.000 0.413 176 R N 1.490 122.053 120.500 0.104 0.000 2.096 176 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 176 R C 2.134 178.505 176.300 0.117 0.000 1.127 176 R CA 1.702 57.855 56.100 0.088 0.000 0.968 176 R CB -0.263 30.070 30.300 0.055 0.000 0.861 176 R HN 0.336 nan 8.270 nan 0.000 0.440 177 A N 0.417 123.330 122.820 0.156 0.000 1.969 177 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 177 A C 2.317 180.041 177.584 0.233 0.000 1.169 177 A CA 1.518 53.695 52.037 0.233 0.000 0.635 177 A CB -0.492 18.658 19.000 0.249 0.000 0.810 177 A HN 0.459 nan 8.150 nan 0.000 0.445 178 A N -0.616 122.330 122.820 0.209 0.000 1.968 178 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 178 A C 2.168 179.995 177.584 0.405 0.000 1.169 178 A CA 1.500 53.730 52.037 0.321 0.000 0.638 178 A CB -0.687 18.466 19.000 0.254 0.000 0.812 178 A HN 0.319 nan 8.150 nan 0.000 0.446 179 V N -0.224 119.844 119.914 0.256 0.000 2.295 179 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 179 V C 2.477 178.699 176.094 0.213 0.000 1.049 179 V CA 1.938 64.361 62.300 0.204 0.000 1.024 179 V CB -0.745 31.147 31.823 0.115 0.000 0.648 179 V HN 0.601 nan 8.190 nan 0.000 0.447 180 L N -0.504 120.838 121.223 0.198 0.000 2.042 180 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 180 L C 2.082 179.089 176.870 0.229 0.000 1.076 180 L CA 2.245 57.191 54.840 0.177 0.000 0.749 180 L CB -0.856 41.306 42.059 0.170 0.000 0.893 180 L HN 0.547 nan 8.230 nan 0.000 0.432 181 W N 0.025 121.373 121.300 0.081 0.000 2.321 181 W HA -0.252 4.408 4.660 -0.001 0.000 0.306 181 W C 2.730 179.217 176.519 -0.053 0.000 1.217 181 W CA 2.339 59.688 57.345 0.007 0.000 1.257 181 W CB -0.515 28.933 29.460 -0.020 0.000 1.145 181 W HN 0.326 nan 8.180 nan 0.000 0.509 182 H N -0.462 118.600 119.070 -0.012 0.000 2.428 182 H HA -0.070 4.485 4.556 -0.001 0.000 0.296 182 H C 2.050 177.304 175.328 -0.124 0.000 1.062 182 H CA 1.828 57.759 56.048 -0.196 0.000 1.350 182 H CB -0.356 29.356 29.762 -0.084 0.000 1.403 182 H HN 0.373 nan 8.280 nan 0.000 0.533 183 Q N 0.550 120.395 119.800 0.076 0.000 2.224 183 Q HA -0.073 4.266 4.340 -0.001 0.000 0.203 183 Q C 2.163 178.158 176.000 -0.008 0.000 0.970 183 Q CA 1.440 57.263 55.803 0.034 0.000 0.865 183 Q CB 0.193 28.960 28.738 0.049 0.000 0.922 183 Q HN 0.341 nan 8.270 nan 0.000 0.445 184 V N -4.431 115.469 119.914 -0.024 0.000 3.596 184 V HA 0.480 4.599 4.120 -0.001 0.000 0.289 184 V C 0.950 176.979 176.094 -0.108 0.000 1.336 184 V CA 0.624 62.904 62.300 -0.034 0.000 1.137 184 V CB 0.145 31.984 31.823 0.027 0.000 0.966 184 V HN 0.353 nan 8.190 nan 0.000 0.428 185 G N -0.875 107.811 108.800 -0.189 0.000 2.192 185 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.193 185 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.193 185 G C 0.548 175.208 174.900 -0.400 0.000 0.999 185 G CA -0.192 44.766 45.100 -0.237 0.000 0.659 185 G HN 1.285 nan 8.290 nan 0.000 0.503 186 G N -0.377 107.994 108.800 -0.716 0.000 2.572 186 G HA2 0.792 4.752 3.960 -0.001 0.000 0.261 186 G HA3 0.792 4.752 3.960 -0.001 0.000 0.261 186 G C 0.500 174.432 174.900 -1.614 0.000 1.197 186 G CA 0.557 44.830 45.100 -1.379 0.000 0.870 186 G HN 1.629 nan 8.290 nan 0.000 0.548 187 G N -0.690 107.173 108.800 -1.562 0.000 2.315 187 G HA2 0.275 4.234 3.960 -0.001 0.000 0.294 187 G HA3 0.275 4.234 3.960 -0.001 0.000 0.294 187 G C 0.533 175.281 174.900 -0.254 0.000 1.300 187 G CA 0.043 44.566 45.100 -0.961 0.000 0.843 187 G HN 0.675 nan 8.290 nan 0.000 0.527 188 R N -0.729 119.755 120.500 -0.026 0.000 2.097 188 R HA -0.036 4.304 4.340 -0.001 0.000 0.236 188 R C 2.454 178.681 176.300 -0.120 0.000 1.135 188 R CA 2.207 58.320 56.100 0.023 0.000 0.934 188 R CB -0.484 29.828 30.300 0.020 0.000 0.846 188 R HN 0.474 nan 8.270 nan 0.000 0.431 189 L N 0.114 121.208 121.223 -0.214 0.000 2.093 189 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 189 L C 2.752 179.317 176.870 -0.507 0.000 1.085 189 L CA 1.312 55.853 54.840 -0.497 0.000 0.755 189 L CB -0.485 41.372 42.059 -0.336 0.000 0.904 189 L HN 0.328 nan 8.230 nan 0.000 0.435 190 Q N 0.598 120.277 119.800 -0.200 0.000 2.084 190 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 190 Q C 2.104 178.119 176.000 0.025 0.000 0.978 190 Q CA 1.703 57.482 55.803 -0.040 0.000 0.844 190 Q CB -0.340 28.351 28.738 -0.077 0.000 0.898 190 Q HN 0.324 nan 8.270 nan 0.000 0.426 191 L N -0.011 121.234 121.223 0.037 0.000 2.017 191 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 191 L C 2.435 179.316 176.870 0.018 0.000 1.073 191 L CA 2.221 57.130 54.840 0.115 0.000 0.745 191 L CB -0.634 41.560 42.059 0.224 0.000 0.894 191 L HN 0.507 nan 8.230 nan 0.000 0.432 192 M N -1.834 117.693 119.600 -0.122 0.000 2.143 192 M HA -0.292 4.188 4.480 -0.001 0.000 0.258 192 M C 1.228 177.559 176.300 0.052 0.000 1.071 192 M CA 1.909 57.118 55.300 -0.152 0.000 1.088 192 M CB -0.095 32.233 32.600 -0.454 0.000 1.360 192 M HN 0.236 nan 8.290 nan 0.000 0.404 193 F N -1.333 118.653 119.950 0.060 0.000 2.727 193 F HA 0.229 4.755 4.527 -0.002 0.000 0.302 193 F C 1.371 177.202 175.800 0.052 0.000 1.097 193 F CA -0.119 57.912 58.000 0.052 0.000 1.330 193 F CB -0.103 38.931 39.000 0.058 0.000 1.084 193 F HN 0.021 nan 8.300 nan 0.000 0.578 194 S N -1.171 114.645 115.700 0.194 0.000 3.009 194 S HA 0.130 4.599 4.470 -0.001 0.000 0.254 194 S C 1.774 176.384 174.600 0.016 0.000 1.004 194 S CA -0.494 57.761 58.200 0.093 0.000 1.119 194 S CB 0.507 63.822 63.200 0.192 0.000 1.075 194 S HN 0.225 nan 8.310 nan 0.000 0.618 195 R N 3.219 123.741 120.500 0.038 0.000 2.096 195 R HA -0.153 4.186 4.340 -0.001 0.000 0.240 195 R C 2.066 178.351 176.300 -0.025 0.000 1.139 195 R CA 1.906 58.013 56.100 0.012 0.000 0.952 195 R CB -0.425 29.887 30.300 0.019 0.000 0.854 195 R HN 0.468 nan 8.270 nan 0.000 0.436 196 N N 0.628 119.308 118.700 -0.033 0.000 2.104 196 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 196 N C 1.685 177.134 175.510 -0.102 0.000 1.024 196 N CA 1.486 54.503 53.050 -0.055 0.000 0.853 196 N CB -0.059 38.401 38.487 -0.044 0.000 1.008 196 N HN 0.322 nan 8.380 nan 0.000 0.424 197 R N 0.242 120.630 120.500 -0.187 0.000 2.081 197 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 197 R C 2.471 178.622 176.300 -0.249 0.000 1.131 197 R CA 1.054 56.950 56.100 -0.339 0.000 0.960 197 R CB -0.230 29.579 30.300 -0.818 0.000 0.856 197 R HN 0.293 nan 8.270 nan 0.000 0.436 198 L N -0.435 120.691 121.223 -0.161 0.000 2.072 198 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 198 L C 2.370 179.216 176.870 -0.039 0.000 1.079 198 L CA 1.241 56.053 54.840 -0.048 0.000 0.752 198 L CB -0.626 41.445 42.059 0.019 0.000 0.906 198 L HN 0.173 nan 8.230 nan 0.000 0.436 199 T N -0.863 113.665 114.554 -0.045 0.000 2.652 199 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 199 T C 1.915 176.597 174.700 -0.031 0.000 1.039 199 T CA 2.086 64.164 62.100 -0.036 0.000 1.153 199 T CB -0.317 68.532 68.868 -0.032 0.000 0.863 199 T HN 0.338 nan 8.240 nan 0.000 0.428 200 T N 1.619 116.151 114.554 -0.038 0.000 2.684 200 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 200 T C 2.106 176.802 174.700 -0.007 0.000 1.036 200 T CA 1.580 63.665 62.100 -0.025 0.000 1.148 200 T CB -0.373 68.472 68.868 -0.038 0.000 0.863 200 T HN 0.261 nan 8.240 nan 0.000 0.436 201 Q N 1.213 121.008 119.800 -0.009 0.000 2.084 201 Q HA 0.041 4.380 4.340 -0.001 0.000 0.202 201 Q C 2.273 178.285 176.000 0.020 0.000 0.978 201 Q CA 1.836 57.656 55.803 0.029 0.000 0.844 201 Q CB -0.737 28.030 28.738 0.049 0.000 0.898 201 Q HN 0.517 nan 8.270 nan 0.000 0.426 202 A N 0.451 123.265 122.820 -0.009 0.000 1.873 202 A HA -0.181 4.138 4.320 -0.001 0.000 0.215 202 A C 1.999 179.581 177.584 -0.004 0.000 1.186 202 A CA 1.661 53.685 52.037 -0.023 0.000 0.616 202 A CB -0.448 18.527 19.000 -0.041 0.000 0.823 202 A HN 0.385 nan 8.150 nan 0.000 0.442 203 K N -0.714 119.686 120.400 -0.001 0.000 2.147 203 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 203 K C 2.342 178.959 176.600 0.029 0.000 1.049 203 K CA 1.252 57.544 56.287 0.008 0.000 0.936 203 K CB -0.098 32.403 32.500 0.002 0.000 0.722 203 K HN 0.494 nan 8.250 nan 0.000 0.446 204 Q N 1.288 121.112 119.800 0.040 0.000 2.119 204 Q HA -0.122 4.217 4.340 -0.001 0.000 0.201 204 Q C 1.927 177.988 176.000 0.102 0.000 0.972 204 Q CA 1.404 57.246 55.803 0.065 0.000 0.847 204 Q CB -0.030 28.747 28.738 0.066 0.000 0.903 204 Q HN 0.370 nan 8.270 nan 0.000 0.433 205 I N 0.406 121.035 120.570 0.097 0.000 2.252 205 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 205 I C 2.303 178.490 176.117 0.117 0.000 1.102 205 I CA 0.667 62.047 61.300 0.134 0.000 1.385 205 I CB -0.197 37.852 38.000 0.082 0.000 1.064 205 I HN 0.127 nan 8.210 nan 0.000 0.414 206 L N 0.347 121.606 121.223 0.060 0.000 2.141 206 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 206 L C 2.796 179.689 176.870 0.039 0.000 1.094 206 L CA 1.145 56.006 54.840 0.035 0.000 0.763 206 L CB -0.646 41.419 42.059 0.010 0.000 0.908 206 L HN 0.237 nan 8.230 nan 0.000 0.437 207 A N -0.989 121.865 122.820 0.055 0.000 1.898 207 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 207 A C 2.277 179.904 177.584 0.071 0.000 1.181 207 A CA 1.505 53.574 52.037 0.053 0.000 0.620 207 A CB -0.916 18.117 19.000 0.056 0.000 0.819 207 A HN 0.507 nan 8.150 nan 0.000 0.442 208 H N -0.095 118.991 119.070 0.027 0.000 2.387 208 H HA -0.027 4.529 4.556 0.000 0.000 0.299 208 H C 1.569 176.914 175.328 0.027 0.000 1.099 208 H CA 1.603 57.670 56.048 0.032 0.000 1.315 208 H CB -0.063 29.729 29.762 0.050 0.000 1.380 208 H HN 0.419 nan 8.280 nan 0.000 0.513 209 L N 0.621 121.800 121.223 -0.073 0.000 2.552 209 L HA -0.013 4.326 4.340 -0.001 0.000 0.227 209 L C 0.340 177.160 176.870 -0.083 0.000 1.146 209 L CA 0.664 55.440 54.840 -0.106 0.000 0.858 209 L CB 0.332 42.378 42.059 -0.021 0.000 0.969 209 L HN 0.153 nan 8.230 nan 0.000 0.451 210 T N -1.031 113.486 114.554 -0.061 0.000 3.585 210 T HA 0.190 4.539 4.350 -0.001 0.000 0.252 210 T C -1.835 172.844 174.700 -0.035 0.000 1.382 210 T CA -0.764 61.313 62.100 -0.039 0.000 1.584 210 T CB 0.825 69.682 68.868 -0.018 0.000 0.892 210 T HN -0.041 nan 8.240 nan 0.000 0.671 211 P HA -0.147 nan 4.420 nan 0.000 0.220 211 P C 1.609 178.898 177.300 -0.018 0.000 1.148 211 P CA 1.053 64.134 63.100 -0.033 0.000 0.803 211 P CB 0.300 31.973 31.700 -0.046 0.000 0.782 212 E N 0.088 120.276 120.200 -0.020 0.000 2.333 212 E HA -0.094 4.255 4.350 -0.001 0.000 0.198 212 E C 0.765 177.360 176.600 -0.008 0.000 1.007 212 E CA 0.600 56.992 56.400 -0.012 0.000 0.845 212 E CB -0.513 29.179 29.700 -0.013 0.000 0.766 212 E HN 0.309 nan 8.360 nan 0.000 0.507 213 L N 0.000 121.218 121.223 -0.008 0.000 2.949 213 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 213 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 213 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502