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 2ixh_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMAMKATRLA IPDVILFEPR VFGDDRGFFF ESYNQRAFEE ACGHPVSFVQ DATA SEQUENCE DNHSRSARGV LRGLHYQIRQ AQGKLVRATL GEVFDVAVDL RRGSPTFGQW DATA SEQUENCE VGERLSAENK RQMWIPAGFA HGFVVLSEYA EFLYKTTDFW APEHERCIVW DATA SEQUENCE NDPELKIDWP LQDAPLLSEK DRQGKAFADA DCFP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 M N 2.027 121.645 119.600 0.030 0.000 2.644 2 M HA 0.870 5.350 4.480 -0.000 0.000 0.273 2 M C -0.970 175.342 176.300 0.019 0.000 1.253 2 M CA -0.324 54.980 55.300 0.007 0.000 0.852 2 M CB 2.096 34.679 32.600 -0.028 0.000 1.708 2 M HN 0.800 nan 8.290 nan 0.000 0.471 3 A N 1.155 123.980 122.820 0.009 0.000 2.567 3 A HA 0.791 5.111 4.320 -0.000 0.000 0.289 3 A C -1.119 176.474 177.584 0.015 0.000 1.177 3 A CA -0.774 51.279 52.037 0.028 0.000 0.694 3 A CB 1.522 20.548 19.000 0.044 0.000 1.292 3 A HN 0.882 nan 8.150 nan 0.000 0.425 4 M N 1.277 120.902 119.600 0.042 0.000 2.513 4 M HA 0.178 4.658 4.480 -0.000 0.000 0.341 4 M C 0.056 176.409 176.300 0.089 0.000 1.689 4 M CA 0.101 55.441 55.300 0.067 0.000 1.202 4 M CB -0.462 32.198 32.600 0.099 0.000 1.996 4 M HN 0.538 nan 8.290 nan 0.000 0.458 5 K N 4.387 124.821 120.400 0.056 0.000 2.350 5 K HA 0.487 4.807 4.320 -0.000 0.000 0.279 5 K C -1.236 175.388 176.600 0.041 0.000 1.027 5 K CA 0.080 56.384 56.287 0.028 0.000 0.969 5 K CB 0.773 33.268 32.500 -0.009 0.000 0.954 5 K HN 0.667 nan 8.250 nan 0.000 0.474 6 A N 3.346 126.142 122.820 -0.040 0.000 2.343 6 A HA 0.618 4.938 4.320 -0.000 0.000 0.316 6 A C -1.125 176.322 177.584 -0.227 0.000 1.104 6 A CA -0.673 51.222 52.037 -0.237 0.000 0.768 6 A CB 1.379 20.239 19.000 -0.233 0.000 1.213 6 A HN 0.674 nan 8.150 nan 0.000 0.456 7 T N 2.550 116.931 114.554 -0.288 0.000 2.949 7 T HA 0.357 4.707 4.350 -0.000 0.000 0.300 7 T C -0.247 174.337 174.700 -0.194 0.000 0.988 7 T CA -0.498 61.491 62.100 -0.186 0.000 0.993 7 T CB 0.886 69.678 68.868 -0.127 0.000 0.984 7 T HN 0.674 nan 8.240 nan 0.000 0.442 8 R N 2.590 123.002 120.500 -0.147 0.000 2.442 8 R HA 0.409 4.749 4.340 -0.000 0.000 0.291 8 R C 0.233 176.480 176.300 -0.088 0.000 1.069 8 R CA -0.309 55.724 56.100 -0.112 0.000 1.022 8 R CB 0.545 30.799 30.300 -0.075 0.000 0.976 8 R HN 0.509 nan 8.270 nan 0.000 0.443 9 L N 1.410 122.582 121.223 -0.083 0.000 2.543 9 L HA 0.206 4.546 4.340 -0.000 0.000 0.231 9 L C 1.821 178.653 176.870 -0.062 0.000 1.194 9 L CA -0.182 54.614 54.840 -0.074 0.000 0.823 9 L CB 0.305 42.317 42.059 -0.079 0.000 1.374 9 L HN 0.729 nan 8.230 nan 0.000 0.507 10 A N 0.682 123.459 122.820 -0.071 0.000 1.917 10 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 10 A C 1.107 178.663 177.584 -0.048 0.000 1.182 10 A CA 1.307 53.300 52.037 -0.073 0.000 0.633 10 A CB -0.766 18.166 19.000 -0.114 0.000 0.819 10 A HN 0.498 nan 8.150 nan 0.000 0.448 11 I N 1.344 121.895 120.570 -0.031 0.000 2.294 11 I HA 0.113 4.283 4.170 -0.000 0.000 0.295 11 I C -1.420 174.710 176.117 0.021 0.000 1.098 11 I CA -1.752 59.565 61.300 0.030 0.000 1.277 11 I CB 1.251 39.318 38.000 0.112 0.000 1.434 11 I HN 0.151 nan 8.210 nan 0.000 0.498 12 P HA -0.149 nan 4.420 nan 0.000 0.222 12 P C 0.674 177.985 177.300 0.019 0.000 1.147 12 P CA 1.211 64.315 63.100 0.007 0.000 0.790 12 P CB 0.258 31.966 31.700 0.014 0.000 0.780 13 D N -0.392 120.042 120.400 0.057 0.000 2.312 13 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 13 D C 0.608 176.882 176.300 -0.042 0.000 0.964 13 D CA 0.485 54.529 54.000 0.075 0.000 0.877 13 D CB 0.046 40.941 40.800 0.158 0.000 0.924 13 D HN 0.083 nan 8.370 nan 0.000 0.515 14 V N 2.128 121.945 119.914 -0.162 0.000 2.498 14 V HA 0.215 4.334 4.120 -0.000 0.000 0.279 14 V C 0.525 176.562 176.094 -0.095 0.000 1.048 14 V CA -0.272 61.878 62.300 -0.250 0.000 0.967 14 V CB 1.549 33.180 31.823 -0.320 0.000 0.988 14 V HN -0.072 nan 8.190 nan 0.000 0.473 15 I N 5.245 125.806 120.570 -0.015 0.000 2.509 15 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 15 I C -0.823 175.176 176.117 -0.197 0.000 1.020 15 I CA -0.800 60.413 61.300 -0.146 0.000 1.088 15 I CB 2.062 39.916 38.000 -0.244 0.000 1.267 15 I HN 0.410 nan 8.210 nan 0.000 0.430 16 L N 6.705 127.754 121.223 -0.289 0.000 2.272 16 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 16 L C -1.333 175.355 176.870 -0.303 0.000 1.032 16 L CA 0.242 54.978 54.840 -0.172 0.000 0.810 16 L CB 0.634 42.633 42.059 -0.099 0.000 1.205 16 L HN 0.265 nan 8.230 nan 0.000 0.422 17 F N 3.336 123.317 119.950 0.052 0.000 2.480 17 F HA 0.536 5.062 4.527 -0.000 0.000 0.329 17 F C 0.179 175.984 175.800 0.009 0.000 1.091 17 F CA -0.490 57.535 58.000 0.043 0.000 0.972 17 F CB 1.739 40.799 39.000 0.100 0.000 1.150 17 F HN 0.437 nan 8.300 nan 0.000 0.467 18 E N 5.077 125.382 120.200 0.176 0.000 2.265 18 E HA 0.347 4.697 4.350 -0.000 0.000 0.262 18 E C -2.850 173.759 176.600 0.015 0.000 0.889 18 E CA -2.332 54.097 56.400 0.048 0.000 0.789 18 E CB 2.186 31.879 29.700 -0.011 0.000 1.221 18 E HN 0.163 nan 8.360 nan 0.000 0.414 19 P HA 0.235 nan 4.420 nan 0.000 0.278 19 P C -0.784 176.404 177.300 -0.187 0.000 1.258 19 P CA -0.672 62.391 63.100 -0.061 0.000 0.811 19 P CB 0.902 32.599 31.700 -0.005 0.000 1.063 20 R N 0.928 121.310 120.500 -0.196 0.000 2.216 20 R HA 0.327 4.667 4.340 -0.000 0.000 0.332 20 R C -0.771 175.190 176.300 -0.565 0.000 1.056 20 R CA -0.607 55.257 56.100 -0.393 0.000 0.901 20 R CB 0.453 30.487 30.300 -0.443 0.000 1.039 20 R HN 0.305 nan 8.270 nan 0.000 0.456 21 V N 6.285 125.870 119.914 -0.548 0.000 2.318 21 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 21 V C -0.077 175.831 176.094 -0.311 0.000 1.030 21 V CA -0.574 61.450 62.300 -0.459 0.000 0.844 21 V CB 0.331 31.769 31.823 -0.642 0.000 1.015 21 V HN 0.470 nan 8.190 nan 0.000 0.460 22 F N 2.929 122.966 119.950 0.145 0.000 2.445 22 F HA 0.581 5.108 4.527 -0.000 0.000 0.359 22 F C 1.200 177.121 175.800 0.203 0.000 1.101 22 F CA -0.064 58.029 58.000 0.155 0.000 1.177 22 F CB 0.916 40.021 39.000 0.174 0.000 1.110 22 F HN 0.531 nan 8.300 nan 0.000 0.522 23 G N 2.317 111.293 108.800 0.293 0.000 2.367 23 G HA2 0.555 4.515 3.960 -0.000 0.000 0.314 23 G HA3 0.555 4.515 3.960 -0.000 0.000 0.314 23 G C -1.310 173.713 174.900 0.204 0.000 1.130 23 G CA -0.411 44.842 45.100 0.256 0.000 0.864 23 G HN 0.645 nan 8.290 nan 0.000 0.486 24 D N -0.364 120.143 120.400 0.179 0.000 2.752 24 D HA 0.220 4.859 4.640 -0.000 0.000 0.313 24 D C 0.097 176.450 176.300 0.089 0.000 1.225 24 D CA -0.647 53.423 54.000 0.117 0.000 0.976 24 D CB 0.304 41.164 40.800 0.100 0.000 1.443 24 D HN 0.163 nan 8.370 nan 0.000 0.515 25 D N -0.665 119.772 120.400 0.060 0.000 2.182 25 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 25 D C 1.733 178.056 176.300 0.038 0.000 0.986 25 D CA 1.115 55.142 54.000 0.044 0.000 0.847 25 D CB 0.013 40.831 40.800 0.030 0.000 0.942 25 D HN 0.332 nan 8.370 nan 0.000 0.467 26 R N -0.605 119.919 120.500 0.040 0.000 2.153 26 R HA 0.253 4.593 4.340 -0.000 0.000 0.218 26 R C 1.401 177.708 176.300 0.012 0.000 1.072 26 R CA 0.822 56.937 56.100 0.025 0.000 0.990 26 R CB 0.389 30.706 30.300 0.028 0.000 0.889 26 R HN 0.223 nan 8.270 nan 0.000 0.452 27 G N -0.024 108.800 108.800 0.040 0.000 2.272 27 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.068 27 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.068 27 G C -1.362 173.624 174.900 0.143 0.000 1.073 27 G CA -0.298 44.805 45.100 0.005 0.000 1.154 27 G HN 0.173 nan 8.290 nan 0.000 0.429 28 F N -0.823 119.216 119.950 0.148 0.000 2.664 28 F HA 0.924 5.451 4.527 -0.000 0.000 0.317 28 F C -1.469 174.517 175.800 0.310 0.000 1.108 28 F CA -2.869 55.262 58.000 0.219 0.000 0.957 28 F CB 1.614 40.724 39.000 0.183 0.000 1.365 28 F HN 0.703 nan 8.300 nan 0.000 0.475 29 F N 2.849 123.192 119.950 0.655 0.000 2.569 29 F HA 0.756 5.283 4.527 -0.000 0.000 0.312 29 F C -1.919 174.237 175.800 0.594 0.000 1.109 29 F CA -1.213 57.097 58.000 0.517 0.000 0.919 29 F CB 1.870 41.053 39.000 0.305 0.000 1.211 29 F HN 0.649 nan 8.300 nan 0.000 0.446 30 F N 1.742 121.651 119.950 -0.068 0.000 2.631 30 F HA 0.557 5.084 4.527 -0.000 0.000 0.308 30 F C -1.502 174.196 175.800 -0.169 0.000 1.097 30 F CA -1.287 56.738 58.000 0.042 0.000 0.952 30 F CB 1.172 40.112 39.000 -0.099 0.000 1.307 30 F HN 0.408 nan 8.300 nan 0.000 0.450 31 E N 1.499 121.794 120.200 0.159 0.000 2.129 31 E HA 0.189 4.539 4.350 -0.000 0.000 0.283 31 E C 0.463 177.060 176.600 -0.006 0.000 1.080 31 E CA 0.136 56.542 56.400 0.010 0.000 0.867 31 E CB 1.141 30.929 29.700 0.147 0.000 1.056 31 E HN 0.785 nan 8.360 nan 0.000 0.404 32 S N 3.594 119.165 115.700 -0.215 0.000 2.461 32 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 32 S C 0.248 174.855 174.600 0.012 0.000 1.005 32 S CA 0.420 58.580 58.200 -0.067 0.000 0.942 32 S CB 0.008 63.079 63.200 -0.216 0.000 0.776 32 S HN 0.578 nan 8.310 nan 0.000 0.514 33 Y N 1.066 121.263 120.300 -0.171 0.000 2.519 33 Y HA 0.591 5.140 4.550 -0.000 0.000 0.336 33 Y C -1.724 174.100 175.900 -0.128 0.000 1.089 33 Y CA -1.282 56.695 58.100 -0.206 0.000 1.025 33 Y CB 1.434 39.703 38.460 -0.320 0.000 1.318 33 Y HN 0.143 nan 8.280 nan 0.000 0.452 34 N N 5.067 123.252 118.700 -0.858 0.000 2.454 34 N HA 0.108 4.848 4.740 -0.000 0.000 0.291 34 N C -0.199 174.776 175.510 -0.893 0.000 1.079 34 N CA -0.271 52.380 53.050 -0.666 0.000 0.893 34 N CB 2.344 40.669 38.487 -0.270 0.000 1.512 34 N HN 1.058 nan 8.380 nan 0.000 0.497 35 Q N 2.741 122.105 119.800 -0.727 0.000 2.226 35 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 35 Q C 1.264 177.174 176.000 -0.151 0.000 0.975 35 Q CA 1.453 57.024 55.803 -0.387 0.000 0.866 35 Q CB 0.315 29.013 28.738 -0.067 0.000 0.915 35 Q HN 0.577 nan 8.270 nan 0.000 0.440 36 R N -0.421 119.995 120.500 -0.139 0.000 2.061 36 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 36 R C 2.369 178.629 176.300 -0.067 0.000 1.140 36 R CA 1.206 57.262 56.100 -0.073 0.000 0.940 36 R CB -0.431 29.835 30.300 -0.058 0.000 0.839 36 R HN 0.290 nan 8.270 nan 0.000 0.429 37 A N 0.645 123.412 122.820 -0.088 0.000 1.940 37 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 37 A C 1.979 179.534 177.584 -0.047 0.000 1.176 37 A CA 1.210 53.213 52.037 -0.057 0.000 0.631 37 A CB -0.633 18.334 19.000 -0.055 0.000 0.814 37 A HN 0.361 nan 8.150 nan 0.000 0.446 38 F N 0.774 120.574 119.950 -0.250 0.000 2.113 38 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 38 F C 2.278 177.970 175.800 -0.180 0.000 1.103 38 F CA 2.146 59.994 58.000 -0.254 0.000 1.248 38 F CB -0.200 38.643 39.000 -0.262 0.000 0.999 38 F HN 0.337 nan 8.300 nan 0.000 0.475 39 E N -0.292 119.898 120.200 -0.017 0.000 2.150 39 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 39 E C 2.037 178.542 176.600 -0.158 0.000 0.985 39 E CA 1.186 57.518 56.400 -0.112 0.000 0.814 39 E CB -0.220 29.471 29.700 -0.015 0.000 0.752 39 E HN 0.593 nan 8.360 nan 0.000 0.466 40 E N 0.955 121.090 120.200 -0.107 0.000 2.028 40 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 40 E C 2.055 178.591 176.600 -0.107 0.000 0.988 40 E CA 1.051 57.401 56.400 -0.084 0.000 0.799 40 E CB -0.076 29.595 29.700 -0.048 0.000 0.755 40 E HN 0.189 nan 8.360 nan 0.000 0.447 41 A N 0.460 123.212 122.820 -0.113 0.000 1.972 41 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 41 A C 2.462 179.929 177.584 -0.194 0.000 1.169 41 A CA 1.436 53.415 52.037 -0.098 0.000 0.635 41 A CB -1.072 17.959 19.000 0.052 0.000 0.810 41 A HN 0.589 nan 8.150 nan 0.000 0.446 42 C N -1.970 117.116 119.300 -0.355 0.000 2.486 42 C HA 0.393 4.853 4.460 -0.000 0.000 0.279 42 C C 2.208 177.010 174.990 -0.313 0.000 1.302 42 C CA 1.438 60.164 59.018 -0.486 0.000 1.720 42 C CB -0.659 26.542 27.740 -0.898 0.000 2.030 42 C HN 1.396 nan 8.230 nan 0.000 0.490 43 G N 0.446 109.101 108.800 -0.242 0.000 2.179 43 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.220 43 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.220 43 G C 0.124 175.038 174.900 0.023 0.000 0.990 43 G CA 0.480 45.539 45.100 -0.068 0.000 0.646 43 G HN 1.338 nan 8.290 nan 0.000 0.517 44 H N -2.220 116.830 119.070 -0.033 0.000 2.987 44 H HA 0.562 5.118 4.556 -0.000 0.000 0.316 44 H C -3.488 171.834 175.328 -0.010 0.000 1.380 44 H CA -1.421 54.621 56.048 -0.009 0.000 1.160 44 H CB 0.689 30.460 29.762 0.015 0.000 1.865 44 H HN 0.081 nan 8.280 nan 0.000 0.521 45 P HA 0.268 nan 4.420 nan 0.000 0.275 45 P C -0.769 176.607 177.300 0.126 0.000 1.228 45 P CA -0.484 62.672 63.100 0.094 0.000 0.786 45 P CB 1.394 33.138 31.700 0.073 0.000 0.927 46 V N 2.075 122.007 119.914 0.030 0.000 2.711 46 V HA 0.450 4.569 4.120 -0.000 0.000 0.304 46 V C -1.113 174.822 176.094 -0.266 0.000 1.097 46 V CA -0.225 62.007 62.300 -0.113 0.000 0.906 46 V CB 2.002 33.706 31.823 -0.198 0.000 1.015 46 V HN 0.485 nan 8.190 nan 0.000 0.427 47 S N 6.594 122.111 115.700 -0.306 0.000 2.472 47 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 47 S C -0.932 173.398 174.600 -0.451 0.000 1.099 47 S CA -0.261 57.781 58.200 -0.264 0.000 1.077 47 S CB 1.324 64.465 63.200 -0.099 0.000 1.031 47 S HN 0.590 nan 8.310 nan 0.000 0.487 48 F N 1.195 121.062 119.950 -0.138 0.000 2.443 48 F HA 0.411 4.938 4.527 -0.000 0.000 0.335 48 F C 1.156 176.854 175.800 -0.170 0.000 1.104 48 F CA -0.781 57.112 58.000 -0.178 0.000 1.013 48 F CB 1.529 40.355 39.000 -0.291 0.000 1.136 48 F HN 0.418 nan 8.300 nan 0.000 0.470 49 V N -0.764 119.117 119.914 -0.054 0.000 3.556 49 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 49 V C -0.220 175.824 176.094 -0.084 0.000 1.422 49 V CA 0.055 62.250 62.300 -0.174 0.000 1.038 49 V CB 0.051 31.520 31.823 -0.590 0.000 0.850 49 V HN 0.815 nan 8.190 nan 0.000 0.437 50 Q N 0.416 120.191 119.800 -0.041 0.000 2.320 50 Q HA 0.441 4.781 4.340 -0.000 0.000 0.272 50 Q C -2.165 173.792 176.000 -0.071 0.000 1.023 50 Q CA -0.523 55.295 55.803 0.024 0.000 0.855 50 Q CB 2.580 31.384 28.738 0.109 0.000 1.367 50 Q HN 0.456 nan 8.270 nan 0.000 0.406 51 D N 2.478 122.815 120.400 -0.105 0.000 2.362 51 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 51 D C -0.924 175.234 176.300 -0.237 0.000 1.050 51 D CA -0.325 53.545 54.000 -0.216 0.000 0.839 51 D CB 1.361 42.053 40.800 -0.179 0.000 1.283 51 D HN 0.383 nan 8.370 nan 0.000 0.477 52 N N 0.505 118.953 118.700 -0.420 0.000 2.262 52 N HA 0.354 5.094 4.740 -0.000 0.000 0.295 52 N C -1.269 174.138 175.510 -0.172 0.000 1.161 52 N CA -0.524 52.311 53.050 -0.359 0.000 0.767 52 N CB 2.382 40.480 38.487 -0.648 0.000 1.499 52 N HN 0.466 nan 8.380 nan 0.000 0.476 53 H N -0.491 118.531 119.070 -0.080 0.000 3.018 53 H HA 0.393 4.949 4.556 -0.000 0.000 0.334 53 H C -1.149 174.239 175.328 0.101 0.000 0.983 53 H CA -0.479 55.580 56.048 0.018 0.000 1.363 53 H CB 0.855 30.601 29.762 -0.027 0.000 1.668 53 H HN 0.640 nan 8.280 nan 0.000 0.513 54 S N 4.718 120.701 115.700 0.473 0.000 2.566 54 S HA 0.564 5.033 4.470 -0.000 0.000 0.298 54 S C -0.684 174.146 174.600 0.383 0.000 1.083 54 S CA -1.130 57.301 58.200 0.386 0.000 0.978 54 S CB 2.756 66.197 63.200 0.401 0.000 1.073 54 S HN 0.757 nan 8.310 nan 0.000 0.491 55 R N 0.704 121.363 120.500 0.265 0.000 2.621 55 R HA 0.718 5.058 4.340 -0.000 0.000 0.292 55 R C -1.476 174.950 176.300 0.209 0.000 0.969 55 R CA -0.313 55.923 56.100 0.227 0.000 0.887 55 R CB 1.794 32.178 30.300 0.139 0.000 1.180 55 R HN 0.857 nan 8.270 nan 0.000 0.450 56 S N 1.469 117.317 115.700 0.246 0.000 2.556 56 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 56 S C -1.073 173.676 174.600 0.249 0.000 1.135 56 S CA -0.850 57.475 58.200 0.210 0.000 0.858 56 S CB 1.879 65.189 63.200 0.184 0.000 1.114 56 S HN 0.783 nan 8.310 nan 0.000 0.468 57 A N 1.469 124.385 122.820 0.159 0.000 2.257 57 A HA 0.688 5.008 4.320 -0.000 0.000 0.289 57 A C 0.374 177.914 177.584 -0.073 0.000 1.095 57 A CA -0.620 51.425 52.037 0.013 0.000 0.836 57 A CB 0.298 19.277 19.000 -0.035 0.000 1.111 57 A HN 0.820 nan 8.150 nan 0.000 0.497 58 R N -0.445 119.950 120.500 -0.175 0.000 2.537 58 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 58 R C 1.221 177.450 176.300 -0.117 0.000 0.988 58 R CA 1.652 57.677 56.100 -0.125 0.000 1.077 58 R CB -0.264 29.947 30.300 -0.148 0.000 0.932 58 R HN 1.736 nan 8.270 nan 0.000 0.409 59 G N 2.294 111.025 108.800 -0.115 0.000 2.217 59 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 59 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 59 G C 0.051 174.811 174.900 -0.234 0.000 0.990 59 G CA 0.059 45.058 45.100 -0.168 0.000 0.627 59 G HN 0.564 nan 8.290 nan 0.000 0.522 60 V N 1.424 121.223 119.914 -0.191 0.000 2.655 60 V HA 0.506 4.626 4.120 -0.000 0.000 0.300 60 V C 0.700 176.573 176.094 -0.367 0.000 1.044 60 V CA 0.473 62.626 62.300 -0.245 0.000 1.095 60 V CB 1.583 33.317 31.823 -0.148 0.000 0.952 60 V HN 0.477 nan 8.190 nan 0.000 0.485 61 L N 6.609 127.522 121.223 -0.517 0.000 2.385 61 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 61 L C -0.316 176.145 176.870 -0.681 0.000 0.990 61 L CA -0.546 53.874 54.840 -0.699 0.000 0.821 61 L CB 1.416 42.913 42.059 -0.938 0.000 1.279 61 L HN 0.588 nan 8.230 nan 0.000 0.412 62 R N 3.909 123.883 120.500 -0.876 0.000 2.437 62 R HA 0.842 5.182 4.340 -0.000 0.000 0.310 62 R C -0.409 175.424 176.300 -0.778 0.000 0.955 62 R CA -0.486 55.175 56.100 -0.732 0.000 0.851 62 R CB 1.883 31.715 30.300 -0.779 0.000 1.161 62 R HN 0.870 nan 8.270 nan 0.000 0.446 63 G N 1.762 110.049 108.800 -0.855 0.000 2.346 63 G HA2 0.000 3.960 3.960 -0.000 0.000 0.294 63 G HA3 0.000 3.960 3.960 -0.000 0.000 0.294 63 G C -1.631 172.995 174.900 -0.456 0.000 1.294 63 G CA -1.150 43.365 45.100 -0.974 0.000 0.962 63 G HN 0.344 nan 8.290 nan 0.000 0.508 64 L N 1.449 122.594 121.223 -0.130 0.000 2.260 64 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 64 L C 0.320 177.287 176.870 0.161 0.000 1.057 64 L CA -0.497 54.322 54.840 -0.034 0.000 0.811 64 L CB 0.773 42.917 42.059 0.141 0.000 1.184 64 L HN 0.567 nan 8.230 nan 0.000 0.429 65 H N 2.809 122.016 119.070 0.229 0.000 2.529 65 H HA 0.647 5.203 4.556 -0.000 0.000 0.348 65 H C -1.162 174.423 175.328 0.429 0.000 1.152 65 H CA -0.764 55.422 56.048 0.229 0.000 1.202 65 H CB 1.963 31.823 29.762 0.164 0.000 1.562 65 H HN 0.512 nan 8.280 nan 0.000 0.515 66 Y N -1.464 119.063 120.300 0.378 0.000 2.689 66 Y HA 0.347 4.897 4.550 -0.000 0.000 0.333 66 Y C -1.710 174.384 175.900 0.323 0.000 1.208 66 Y CA -1.339 56.983 58.100 0.371 0.000 1.055 66 Y CB 1.223 39.958 38.460 0.459 0.000 1.304 66 Y HN 0.473 nan 8.280 nan 0.000 0.455 67 Q N 1.622 121.715 119.800 0.488 0.000 2.341 67 Q HA 0.359 4.699 4.340 -0.000 0.000 0.268 67 Q C 0.057 176.318 176.000 0.436 0.000 1.013 67 Q CA -0.839 55.173 55.803 0.348 0.000 0.798 67 Q CB 2.272 31.200 28.738 0.316 0.000 1.253 67 Q HN 0.795 nan 8.270 nan 0.000 0.457 68 I N -1.313 119.399 120.570 0.236 0.000 2.614 68 I HA -0.024 4.146 4.170 -0.000 0.000 0.258 68 I C 0.506 176.647 176.117 0.039 0.000 1.189 68 I CA 0.916 62.242 61.300 0.045 0.000 1.462 68 I CB -0.271 37.672 38.000 -0.096 0.000 1.092 68 I HN 0.297 nan 8.210 nan 0.000 0.442 69 R N 0.868 121.320 120.500 -0.080 0.000 2.807 69 R HA 0.479 4.819 4.340 -0.000 0.000 0.276 69 R C -0.526 175.700 176.300 -0.122 0.000 0.979 69 R CA -0.809 55.122 56.100 -0.281 0.000 0.928 69 R CB 1.361 31.104 30.300 -0.929 0.000 1.191 69 R HN 0.169 nan 8.270 nan 0.000 0.471 70 Q N -0.212 119.579 119.800 -0.014 0.000 2.452 70 Q HA -0.206 4.134 4.340 -0.000 0.000 0.318 70 Q C -0.690 175.414 176.000 0.174 0.000 1.386 70 Q CA 0.641 56.511 55.803 0.111 0.000 0.872 70 Q CB -1.365 27.482 28.738 0.182 0.000 1.151 70 Q HN 0.712 nan 8.270 nan 0.000 0.417 71 A N 1.363 124.297 122.820 0.191 0.000 2.540 71 A HA 0.153 4.473 4.320 -0.000 0.000 0.239 71 A C 0.328 178.021 177.584 0.181 0.000 1.061 71 A CA 0.451 52.635 52.037 0.244 0.000 0.758 71 A CB 0.357 19.498 19.000 0.235 0.000 0.991 71 A HN 0.410 nan 8.150 nan 0.000 0.502 72 Q N 1.574 121.498 119.800 0.207 0.000 2.368 72 Q HA 0.469 4.809 4.340 -0.000 0.000 0.263 72 Q C 0.491 176.579 176.000 0.146 0.000 1.009 72 Q CA -0.320 55.598 55.803 0.191 0.000 0.818 72 Q CB 1.851 30.740 28.738 0.251 0.000 1.239 72 Q HN 0.917 nan 8.270 nan 0.000 0.464 73 G N 2.608 111.491 108.800 0.138 0.000 2.483 73 G HA2 0.269 4.229 3.960 -0.000 0.000 0.248 73 G HA3 0.269 4.229 3.960 -0.000 0.000 0.248 73 G C -0.535 174.503 174.900 0.230 0.000 1.248 73 G CA -0.291 44.848 45.100 0.065 0.000 0.838 73 G HN 0.438 nan 8.290 nan 0.000 0.566 74 K N 0.686 121.133 120.400 0.079 0.000 2.507 74 K HA 0.344 4.664 4.320 -0.000 0.000 0.251 74 K C -1.538 175.260 176.600 0.329 0.000 0.943 74 K CA -0.838 55.592 56.287 0.237 0.000 0.794 74 K CB 2.498 35.018 32.500 0.033 0.000 1.188 74 K HN 0.275 nan 8.250 nan 0.000 0.428 75 L N 4.429 125.851 121.223 0.332 0.000 2.276 75 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 75 L C -0.877 175.979 176.870 -0.023 0.000 1.024 75 L CA -0.612 54.340 54.840 0.186 0.000 0.826 75 L CB 1.440 43.429 42.059 -0.117 0.000 1.211 75 L HN 0.487 nan 8.230 nan 0.000 0.422 76 V N 3.842 123.737 119.914 -0.032 0.000 2.864 76 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 76 V C -0.658 175.272 176.094 -0.273 0.000 1.073 76 V CA -0.655 61.508 62.300 -0.230 0.000 0.956 76 V CB 1.936 33.616 31.823 -0.238 0.000 1.023 76 V HN 0.995 nan 8.190 nan 0.000 0.435 77 R N 2.664 122.854 120.500 -0.517 0.000 2.747 77 R HA 0.897 5.236 4.340 -0.000 0.000 0.272 77 R C -1.429 174.602 176.300 -0.449 0.000 1.032 77 R CA -0.452 55.446 56.100 -0.337 0.000 0.896 77 R CB 1.621 31.818 30.300 -0.172 0.000 1.253 77 R HN 1.533 nan 8.270 nan 0.000 0.461 78 A N 0.253 122.955 122.820 -0.196 0.000 2.343 78 A HA 0.491 4.811 4.320 -0.000 0.000 0.316 78 A C 0.308 177.859 177.584 -0.055 0.000 1.104 78 A CA -0.370 51.603 52.037 -0.106 0.000 0.768 78 A CB 1.628 20.636 19.000 0.014 0.000 1.213 78 A HN 0.857 nan 8.150 nan 0.000 0.456 79 T N -0.460 114.062 114.554 -0.053 0.000 3.023 79 T HA 0.408 4.758 4.350 -0.000 0.000 0.253 79 T C -0.031 174.696 174.700 0.044 0.000 1.038 79 T CA 0.170 62.270 62.100 0.000 0.000 0.962 79 T CB -0.138 68.708 68.868 -0.037 0.000 1.018 79 T HN 0.738 nan 8.240 nan 0.000 0.521 80 L N 0.968 122.223 121.223 0.054 0.000 2.493 80 L HA 0.709 5.049 4.340 -0.000 0.000 0.265 80 L C 0.273 177.205 176.870 0.104 0.000 0.954 80 L CA 0.652 55.544 54.840 0.086 0.000 0.844 80 L CB 1.221 43.340 42.059 0.100 0.000 1.302 80 L HN 0.517 nan 8.230 nan 0.000 0.405 81 G N 3.555 112.418 108.800 0.103 0.000 2.598 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 81 G C -0.544 174.415 174.900 0.098 0.000 1.302 81 G CA 0.338 45.503 45.100 0.108 0.000 0.903 81 G HN 1.061 nan 8.290 nan 0.000 0.575 82 E N -1.286 118.979 120.200 0.110 0.000 2.308 82 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 82 E C -0.259 176.434 176.600 0.155 0.000 0.890 82 E CA -0.482 55.988 56.400 0.117 0.000 0.754 82 E CB 2.073 31.834 29.700 0.101 0.000 1.207 82 E HN 1.507 nan 8.360 nan 0.000 0.426 83 V N 1.015 121.040 119.914 0.184 0.000 3.074 83 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 83 V C -1.116 175.168 176.094 0.317 0.000 1.117 83 V CA -0.960 61.492 62.300 0.252 0.000 1.014 83 V CB 1.640 33.599 31.823 0.226 0.000 1.057 83 V HN 0.666 nan 8.190 nan 0.000 0.438 84 F N 2.251 122.327 119.950 0.211 0.000 2.361 84 F HA 0.682 5.209 4.527 -0.000 0.000 0.364 84 F C -0.359 175.586 175.800 0.241 0.000 1.117 84 F CA -0.656 57.462 58.000 0.198 0.000 1.071 84 F CB 0.857 39.975 39.000 0.197 0.000 1.188 84 F HN 0.839 nan 8.300 nan 0.000 0.464 85 D N 5.172 125.442 120.400 -0.217 0.000 2.349 85 D HA 0.517 5.157 4.640 -0.000 0.000 0.232 85 D C -1.361 174.779 176.300 -0.266 0.000 1.071 85 D CA -0.181 53.786 54.000 -0.055 0.000 0.832 85 D CB 1.411 42.301 40.800 0.150 0.000 1.086 85 D HN 0.289 nan 8.370 nan 0.000 0.504 86 V N 2.476 122.280 119.914 -0.184 0.000 2.628 86 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 86 V C -0.122 175.994 176.094 0.037 0.000 1.045 86 V CA -0.822 61.360 62.300 -0.197 0.000 0.905 86 V CB 1.579 33.158 31.823 -0.407 0.000 0.997 86 V HN 0.735 nan 8.190 nan 0.000 0.436 87 A N 3.990 126.867 122.820 0.095 0.000 2.356 87 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 87 A C -1.129 176.622 177.584 0.279 0.000 1.075 87 A CA -0.524 51.624 52.037 0.185 0.000 0.746 87 A CB 1.766 20.795 19.000 0.049 0.000 1.221 87 A HN 0.644 nan 8.150 nan 0.000 0.443 88 V N 2.192 122.288 119.914 0.303 0.000 2.495 88 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 88 V C -0.494 175.641 176.094 0.068 0.000 1.031 88 V CA -0.671 61.734 62.300 0.176 0.000 0.871 88 V CB 1.806 33.633 31.823 0.006 0.000 0.988 88 V HN 0.916 nan 8.190 nan 0.000 0.432 89 D N 4.165 124.490 120.400 -0.125 0.000 2.344 89 D HA 0.205 4.845 4.640 -0.000 0.000 0.253 89 D C 0.404 176.510 176.300 -0.323 0.000 1.255 89 D CA 0.172 53.846 54.000 -0.544 0.000 0.894 89 D CB 0.932 41.554 40.800 -0.297 0.000 1.067 89 D HN 0.482 nan 8.370 nan 0.000 0.492 90 L N 3.819 124.882 121.223 -0.267 0.000 2.791 90 L HA 0.224 4.564 4.340 -0.000 0.000 0.239 90 L C 0.672 177.760 176.870 0.362 0.000 1.203 90 L CA -0.136 54.794 54.840 0.149 0.000 1.002 90 L CB 0.117 42.225 42.059 0.082 0.000 1.295 90 L HN 0.045 nan 8.230 nan 0.000 0.504 91 R N 0.988 121.605 120.500 0.196 0.000 2.205 91 R HA 0.117 4.457 4.340 -0.000 0.000 0.342 91 R C 1.356 177.649 176.300 -0.012 0.000 1.058 91 R CA -0.285 55.871 56.100 0.094 0.000 0.904 91 R CB 0.675 30.941 30.300 -0.056 0.000 1.089 91 R HN 0.274 nan 8.270 nan 0.000 0.471 92 R N 1.893 122.213 120.500 -0.301 0.000 2.139 92 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 92 R C 1.172 177.185 176.300 -0.479 0.000 1.145 92 R CA 1.768 57.363 56.100 -0.842 0.000 0.976 92 R CB -0.148 29.824 30.300 -0.547 0.000 0.866 92 R HN 0.572 nan 8.270 nan 0.000 0.449 93 G N 0.506 109.179 108.800 -0.210 0.000 3.233 93 G HA2 0.000 3.960 3.960 -0.000 0.000 0.227 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.227 93 G C -0.294 174.579 174.900 -0.044 0.000 1.175 93 G CA -0.271 44.763 45.100 -0.110 0.000 0.781 93 G HN 0.294 nan 8.290 nan 0.000 0.542 94 S N 0.380 116.073 115.700 -0.012 0.000 2.554 94 S HA 0.450 4.920 4.470 -0.000 0.000 0.278 94 S C -1.129 173.516 174.600 0.076 0.000 1.242 94 S CA -1.330 56.895 58.200 0.042 0.000 1.051 94 S CB 1.701 64.934 63.200 0.054 0.000 0.986 94 S HN -0.027 nan 8.310 nan 0.000 0.502 95 P HA 0.015 nan 4.420 nan 0.000 0.228 95 P C 0.673 178.013 177.300 0.066 0.000 1.151 95 P CA 0.863 63.996 63.100 0.055 0.000 0.770 95 P CB -0.099 31.622 31.700 0.035 0.000 0.786 96 T N -5.367 109.232 114.554 0.074 0.000 3.228 96 T HA 0.213 4.563 4.350 -0.000 0.000 0.278 96 T C 0.008 174.746 174.700 0.064 0.000 1.014 96 T CA -0.737 61.393 62.100 0.051 0.000 0.904 96 T CB -1.143 67.742 68.868 0.029 0.000 1.110 96 T HN -0.150 nan 8.240 nan 0.000 0.541 97 F N 2.803 122.738 119.950 -0.025 0.000 2.602 97 F HA 0.425 4.952 4.527 -0.000 0.000 0.385 97 F C 1.428 177.241 175.800 0.023 0.000 1.063 97 F CA 1.121 59.113 58.000 -0.012 0.000 1.233 97 F CB -0.131 38.886 39.000 0.029 0.000 1.067 97 F HN 0.472 nan 8.300 nan 0.000 0.564 98 G N 3.767 112.120 108.800 -0.745 0.000 2.176 98 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 98 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 98 G C 0.218 174.886 174.900 -0.386 0.000 0.979 98 G CA 0.240 44.885 45.100 -0.758 0.000 0.641 98 G HN 0.742 nan 8.290 nan 0.000 0.530 99 Q N -0.445 119.227 119.800 -0.213 0.000 2.249 99 Q HA 0.628 4.967 4.340 -0.000 0.000 0.226 99 Q C 0.367 176.357 176.000 -0.017 0.000 0.983 99 Q CA -0.256 55.466 55.803 -0.134 0.000 0.930 99 Q CB 1.131 29.786 28.738 -0.138 0.000 1.193 99 Q HN 0.690 nan 8.270 nan 0.000 0.508 100 W N -0.764 120.466 121.300 -0.116 0.000 3.062 100 W HA 0.654 5.313 4.660 -0.000 0.000 0.336 100 W C -1.608 174.868 176.519 -0.071 0.000 1.224 100 W CA -1.125 56.166 57.345 -0.090 0.000 1.159 100 W CB 0.357 29.729 29.460 -0.146 0.000 1.454 100 W HN 0.491 nan 8.180 nan 0.000 0.569 101 V N -0.546 119.493 119.914 0.210 0.000 2.841 101 V HA 1.013 5.133 4.120 -0.000 0.000 0.310 101 V C -0.558 175.649 176.094 0.189 0.000 1.090 101 V CA -0.626 61.700 62.300 0.044 0.000 0.930 101 V CB 1.266 33.063 31.823 -0.043 0.000 1.014 101 V HN 1.136 nan 8.190 nan 0.000 0.425 102 G N 1.917 110.792 108.800 0.125 0.000 2.682 102 G HA2 0.749 4.709 3.960 -0.000 0.000 0.300 102 G HA3 0.749 4.709 3.960 -0.000 0.000 0.300 102 G C -1.495 173.299 174.900 -0.177 0.000 1.391 102 G CA -0.438 44.536 45.100 -0.210 0.000 0.990 102 G HN 0.705 nan 8.290 nan 0.000 0.501 103 E N 0.663 120.684 120.200 -0.299 0.000 2.356 103 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 103 E C -0.519 176.097 176.600 0.026 0.000 0.904 103 E CA -0.816 55.564 56.400 -0.034 0.000 0.757 103 E CB 2.649 32.344 29.700 -0.008 0.000 1.232 103 E HN 0.501 nan 8.360 nan 0.000 0.442 104 R N 1.768 122.381 120.500 0.188 0.000 2.296 104 R HA 0.361 4.701 4.340 -0.000 0.000 0.323 104 R C -0.156 176.216 176.300 0.121 0.000 1.067 104 R CA -0.040 56.186 56.100 0.211 0.000 0.946 104 R CB 0.311 30.741 30.300 0.216 0.000 0.991 104 R HN 0.213 nan 8.270 nan 0.000 0.448 105 L N 2.510 123.805 121.223 0.120 0.000 2.313 105 L HA 0.471 4.811 4.340 -0.000 0.000 0.283 105 L C 0.150 177.067 176.870 0.078 0.000 1.013 105 L CA -0.554 54.335 54.840 0.082 0.000 0.816 105 L CB 1.735 43.844 42.059 0.085 0.000 1.236 105 L HN 0.710 nan 8.230 nan 0.000 0.419 106 S N 1.227 116.953 115.700 0.043 0.000 2.661 106 S HA 0.668 5.138 4.470 -0.000 0.000 0.285 106 S C 0.551 175.157 174.600 0.011 0.000 1.138 106 S CA -0.102 58.122 58.200 0.040 0.000 0.855 106 S CB 1.868 65.094 63.200 0.044 0.000 1.136 106 S HN 0.617 nan 8.310 nan 0.000 0.484 107 A N 0.428 123.263 122.820 0.025 0.000 1.972 107 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 107 A C 1.974 179.550 177.584 -0.013 0.000 1.169 107 A CA 1.808 53.858 52.037 0.022 0.000 0.635 107 A CB -1.024 18.010 19.000 0.056 0.000 0.810 107 A HN 0.951 nan 8.150 nan 0.000 0.446 108 E N 0.354 120.546 120.200 -0.013 0.000 2.033 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.189 108 E C 1.763 178.304 176.600 -0.098 0.000 0.979 108 E CA 1.223 57.597 56.400 -0.042 0.000 0.802 108 E CB -0.149 29.544 29.700 -0.011 0.000 0.763 108 E HN 0.758 nan 8.360 nan 0.000 0.449 109 N N 0.779 119.435 118.700 -0.074 0.000 2.457 109 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 109 N C -0.023 175.403 175.510 -0.140 0.000 1.050 109 N CA 0.793 53.786 53.050 -0.094 0.000 0.906 109 N CB -0.090 38.370 38.487 -0.045 0.000 0.968 109 N HN 0.064 nan 8.380 nan 0.000 0.445 110 K N -0.678 119.636 120.400 -0.144 0.000 3.020 110 K HA -0.239 4.081 4.320 -0.000 0.000 0.266 110 K C -0.632 175.909 176.600 -0.098 0.000 1.067 110 K CA 0.563 56.742 56.287 -0.179 0.000 0.780 110 K CB -1.299 30.939 32.500 -0.435 0.000 1.220 110 K HN 0.439 nan 8.250 nan 0.000 0.483 111 R N 1.116 121.589 120.500 -0.045 0.000 2.539 111 R HA 0.209 4.549 4.340 -0.000 0.000 0.275 111 R C 0.203 176.527 176.300 0.041 0.000 1.077 111 R CA 0.120 56.226 56.100 0.010 0.000 1.097 111 R CB 0.602 30.910 30.300 0.013 0.000 1.018 111 R HN 0.183 nan 8.270 nan 0.000 0.483 112 Q N 1.719 121.586 119.800 0.111 0.000 2.413 112 Q HA 0.440 4.780 4.340 -0.000 0.000 0.276 112 Q C -0.914 175.219 176.000 0.221 0.000 1.099 112 Q CA -0.728 55.162 55.803 0.144 0.000 0.814 112 Q CB 2.963 31.812 28.738 0.185 0.000 1.379 112 Q HN 0.336 nan 8.270 nan 0.000 0.436 113 M N 1.930 121.643 119.600 0.190 0.000 2.253 113 M HA 0.334 4.814 4.480 -0.000 0.000 0.314 113 M C -1.498 174.986 176.300 0.306 0.000 1.019 113 M CA -0.467 54.952 55.300 0.198 0.000 0.932 113 M CB 1.869 34.519 32.600 0.083 0.000 1.606 113 M HN 0.609 nan 8.290 nan 0.000 0.430 114 W N 7.286 128.724 121.300 0.229 0.000 2.342 114 W HA 0.541 5.200 4.660 -0.000 0.000 0.310 114 W C -2.144 174.411 176.519 0.059 0.000 1.128 114 W CA -0.525 56.985 57.345 0.276 0.000 1.322 114 W CB 0.522 30.291 29.460 0.514 0.000 1.251 114 W HN 0.594 nan 8.180 nan 0.000 0.439 115 I N 9.864 130.029 120.570 -0.675 0.000 2.390 115 I HA 0.224 4.393 4.170 -0.000 0.000 0.283 115 I C -1.943 173.497 176.117 -1.127 0.000 1.016 115 I CA -2.288 58.496 61.300 -0.859 0.000 1.151 115 I CB 1.527 39.260 38.000 -0.446 0.000 1.293 115 I HN 0.157 nan 8.210 nan 0.000 0.458 116 P HA 0.177 nan 4.420 nan 0.000 0.274 116 P C -0.290 176.878 177.300 -0.220 0.000 1.256 116 P CA -0.470 62.197 63.100 -0.723 0.000 0.795 116 P CB 0.593 32.148 31.700 -0.243 0.000 1.038 117 A N 0.629 123.389 122.820 -0.100 0.000 2.565 117 A HA 0.392 4.712 4.320 -0.000 0.000 0.237 117 A C 1.389 178.803 177.584 -0.283 0.000 1.053 117 A CA 1.014 52.975 52.037 -0.127 0.000 0.755 117 A CB -1.651 17.312 19.000 -0.062 0.000 0.980 117 A HN 0.895 nan 8.150 nan 0.000 0.506 118 G N 0.392 108.705 108.800 -0.810 0.000 2.184 118 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.206 118 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.206 118 G C -0.089 174.404 174.900 -0.679 0.000 0.995 118 G CA 0.098 44.455 45.100 -1.237 0.000 0.651 118 G HN 0.695 nan 8.290 nan 0.000 0.511 119 F N 1.066 120.809 119.950 -0.345 0.000 2.556 119 F HA 0.783 5.310 4.527 -0.000 0.000 0.327 119 F C 0.584 176.403 175.800 0.032 0.000 1.059 119 F CA -0.374 57.561 58.000 -0.108 0.000 0.953 119 F CB 2.115 41.059 39.000 -0.094 0.000 1.227 119 F HN 0.255 nan 8.300 nan 0.000 0.478 120 A N 1.486 124.454 122.820 0.248 0.000 2.312 120 A HA 0.454 4.774 4.320 -0.000 0.000 0.326 120 A C -1.274 176.521 177.584 0.352 0.000 1.172 120 A CA -0.358 51.895 52.037 0.360 0.000 0.821 120 A CB 0.528 19.721 19.000 0.322 0.000 1.166 120 A HN 0.868 nan 8.150 nan 0.000 0.493 121 H N 1.007 120.223 119.070 0.244 0.000 2.572 121 H HA 0.674 5.230 4.556 -0.000 0.000 0.359 121 H C -0.322 175.055 175.328 0.083 0.000 1.134 121 H CA 0.028 56.165 56.048 0.148 0.000 1.187 121 H CB 1.959 31.799 29.762 0.130 0.000 1.597 121 H HN 0.921 nan 8.280 nan 0.000 0.524 122 G N 2.927 111.351 108.800 -0.626 0.000 2.692 122 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 122 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 122 G C -1.975 172.683 174.900 -0.404 0.000 1.423 122 G CA -0.770 43.989 45.100 -0.569 0.000 0.843 122 G HN 0.560 nan 8.290 nan 0.000 0.486 123 F N -0.952 118.761 119.950 -0.395 0.000 2.631 123 F HA 0.834 5.361 4.527 -0.000 0.000 0.308 123 F C -1.395 174.328 175.800 -0.128 0.000 1.097 123 F CA -1.541 56.352 58.000 -0.179 0.000 0.952 123 F CB 1.821 40.602 39.000 -0.365 0.000 1.307 123 F HN 0.579 nan 8.300 nan 0.000 0.450 124 V N 2.786 122.836 119.914 0.227 0.000 2.715 124 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 124 V C -1.145 175.072 176.094 0.205 0.000 1.054 124 V CA -0.890 61.425 62.300 0.026 0.000 0.928 124 V CB 2.204 34.010 31.823 -0.029 0.000 1.007 124 V HN 0.833 nan 8.190 nan 0.000 0.437 125 V N 7.643 127.614 119.914 0.095 0.000 2.461 125 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 125 V C 0.865 177.001 176.094 0.069 0.000 1.047 125 V CA 0.049 62.427 62.300 0.129 0.000 0.955 125 V CB 1.157 33.040 31.823 0.101 0.000 0.988 125 V HN 0.828 nan 8.190 nan 0.000 0.471 126 L N 3.146 124.426 121.223 0.095 0.000 2.470 126 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 126 L C 1.382 178.271 176.870 0.031 0.000 1.071 126 L CA 0.328 55.205 54.840 0.061 0.000 0.850 126 L CB 0.197 42.311 42.059 0.092 0.000 1.040 126 L HN 0.781 nan 8.230 nan 0.000 0.475 127 S N -1.227 114.498 115.700 0.042 0.000 2.694 127 S HA 0.119 4.589 4.470 -0.000 0.000 0.278 127 S C 0.904 175.486 174.600 -0.030 0.000 1.152 127 S CA -0.590 57.624 58.200 0.023 0.000 1.010 127 S CB 1.607 64.843 63.200 0.060 0.000 1.104 127 S HN 0.162 nan 8.310 nan 0.000 0.547 128 E N -0.425 119.742 120.200 -0.054 0.000 2.038 128 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 128 E C -0.617 175.725 176.600 -0.430 0.000 1.000 128 E CA 1.267 57.541 56.400 -0.211 0.000 0.803 128 E CB -0.001 29.619 29.700 -0.132 0.000 0.750 128 E HN 0.663 nan 8.360 nan 0.000 0.448 129 Y N -1.836 118.493 120.300 0.047 0.000 2.605 129 Y HA 0.645 5.195 4.550 -0.000 0.000 0.343 129 Y C -0.456 175.493 175.900 0.080 0.000 1.036 129 Y CA -0.867 57.270 58.100 0.061 0.000 1.065 129 Y CB 2.246 40.742 38.460 0.059 0.000 1.288 129 Y HN -0.020 nan 8.280 nan 0.000 0.481 130 A N 0.956 123.945 122.820 0.283 0.000 2.475 130 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 130 A C -1.514 176.205 177.584 0.226 0.000 1.059 130 A CA -0.853 51.316 52.037 0.220 0.000 0.710 130 A CB 1.503 20.622 19.000 0.199 0.000 1.288 130 A HN 0.742 nan 8.150 nan 0.000 0.408 131 E N 0.650 120.956 120.200 0.177 0.000 2.176 131 E HA 0.474 4.824 4.350 -0.000 0.000 0.267 131 E C -1.937 174.714 176.600 0.086 0.000 0.893 131 E CA -0.282 56.219 56.400 0.168 0.000 0.761 131 E CB 2.358 32.160 29.700 0.170 0.000 1.133 131 E HN 0.482 nan 8.360 nan 0.000 0.409 132 F N 4.435 124.335 119.950 -0.083 0.000 2.449 132 F HA 0.408 4.935 4.527 -0.000 0.000 0.342 132 F C -1.340 174.405 175.800 -0.093 0.000 1.127 132 F CA -0.688 57.208 58.000 -0.173 0.000 0.975 132 F CB 0.633 39.403 39.000 -0.383 0.000 1.146 132 F HN 0.280 nan 8.300 nan 0.000 0.444 133 L N 7.435 128.355 121.223 -0.505 0.000 2.334 133 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 133 L C -1.296 175.376 176.870 -0.330 0.000 1.014 133 L CA -1.224 53.400 54.840 -0.360 0.000 0.815 133 L CB 1.785 43.615 42.059 -0.380 0.000 1.268 133 L HN 0.707 nan 8.230 nan 0.000 0.428 134 Y N -0.036 120.071 120.300 -0.322 0.000 2.581 134 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 134 Y C -1.401 174.376 175.900 -0.205 0.000 1.108 134 Y CA -1.378 56.554 58.100 -0.280 0.000 1.033 134 Y CB 1.440 39.794 38.460 -0.177 0.000 1.318 134 Y HN 0.379 nan 8.280 nan 0.000 0.459 135 K N 1.726 121.985 120.400 -0.235 0.000 2.156 135 K HA 0.731 5.051 4.320 -0.000 0.000 0.254 135 K C -0.839 175.804 176.600 0.071 0.000 0.950 135 K CA -0.792 55.299 56.287 -0.327 0.000 0.849 135 K CB 2.062 33.997 32.500 -0.941 0.000 1.100 135 K HN 0.855 nan 8.250 nan 0.000 0.434 136 T N -2.663 112.029 114.554 0.230 0.000 2.900 136 T HA 0.203 4.553 4.350 -0.000 0.000 0.295 136 T C 0.783 175.656 174.700 0.287 0.000 1.044 136 T CA -0.871 61.438 62.100 0.349 0.000 0.995 136 T CB 1.558 70.585 68.868 0.265 0.000 1.072 136 T HN 0.625 nan 8.240 nan 0.000 0.473 137 T N -1.681 112.981 114.554 0.179 0.000 3.129 137 T HA 0.246 4.596 4.350 -0.000 0.000 0.251 137 T C 0.061 174.712 174.700 -0.081 0.000 1.117 137 T CA 0.163 62.243 62.100 -0.034 0.000 1.034 137 T CB -0.212 68.633 68.868 -0.039 0.000 0.968 137 T HN 0.702 nan 8.240 nan 0.000 0.526 138 D N -0.720 119.643 120.400 -0.061 0.000 2.599 138 D HA 0.410 5.050 4.640 -0.000 0.000 0.252 138 D C -1.249 175.003 176.300 -0.079 0.000 1.232 138 D CA -1.029 52.901 54.000 -0.118 0.000 0.819 138 D CB 1.474 42.304 40.800 0.050 0.000 1.401 138 D HN 0.080 nan 8.370 nan 0.000 0.429 139 F N 0.404 120.458 119.950 0.173 0.000 2.403 139 F HA 0.262 4.788 4.527 -0.000 0.000 0.320 139 F C 0.612 176.579 175.800 0.279 0.000 1.176 139 F CA -0.784 57.340 58.000 0.206 0.000 1.206 139 F CB 0.508 39.607 39.000 0.164 0.000 1.235 139 F HN 0.264 nan 8.300 nan 0.000 0.565 140 W N 2.723 124.225 121.300 0.337 0.000 2.322 140 W HA 0.392 5.052 4.660 -0.000 0.000 0.328 140 W C -0.732 175.899 176.519 0.187 0.000 1.395 140 W CA -1.064 56.416 57.345 0.224 0.000 1.267 140 W CB -0.009 29.557 29.460 0.177 0.000 1.259 140 W HN 0.380 nan 8.180 nan 0.000 0.560 141 A N 9.171 131.953 122.820 -0.063 0.000 2.702 141 A HA 0.414 4.734 4.320 -0.000 0.000 0.305 141 A C -1.750 175.607 177.584 -0.379 0.000 1.213 141 A CA -1.168 50.719 52.037 -0.250 0.000 0.745 141 A CB 1.011 20.056 19.000 0.075 0.000 1.161 141 A HN 0.449 nan 8.150 nan 0.000 0.445 142 P HA -0.244 nan 4.420 nan 0.000 0.216 142 P C 1.507 178.654 177.300 -0.255 0.000 1.150 142 P CA 1.716 64.561 63.100 -0.426 0.000 0.843 142 P CB 0.268 31.663 31.700 -0.509 0.000 0.787 143 E N -0.817 119.173 120.200 -0.350 0.000 2.204 143 E HA -0.223 4.126 4.350 -0.000 0.000 0.195 143 E C 0.950 177.383 176.600 -0.279 0.000 0.990 143 E CA 1.385 57.582 56.400 -0.339 0.000 0.821 143 E CB -1.111 28.322 29.700 -0.445 0.000 0.750 143 E HN 0.425 nan 8.360 nan 0.000 0.477 144 H N 0.830 119.868 119.070 -0.054 0.000 2.529 144 H HA 0.325 4.881 4.556 -0.000 0.000 0.277 144 H C -0.110 175.202 175.328 -0.025 0.000 1.004 144 H CA -0.136 55.902 56.048 -0.018 0.000 1.167 144 H CB 0.215 29.993 29.762 0.026 0.000 1.445 144 H HN 0.299 nan 8.280 nan 0.000 0.554 145 E N 1.942 122.161 120.200 0.033 0.000 2.338 145 E HA 0.223 4.573 4.350 -0.000 0.000 0.272 145 E C 0.238 176.765 176.600 -0.121 0.000 1.029 145 E CA -0.177 56.210 56.400 -0.022 0.000 0.872 145 E CB 1.173 30.866 29.700 -0.012 0.000 1.015 145 E HN 0.087 nan 8.360 nan 0.000 0.417 146 R N 1.341 121.665 120.500 -0.293 0.000 2.837 146 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 146 R C -1.138 174.931 176.300 -0.385 0.000 0.993 146 R CA -0.739 55.109 56.100 -0.420 0.000 0.931 146 R CB 1.804 31.667 30.300 -0.728 0.000 1.206 146 R HN 0.581 nan 8.270 nan 0.000 0.474 147 C N 2.916 122.146 119.300 -0.116 0.000 2.642 147 C HA 0.607 5.067 4.460 -0.000 0.000 0.344 147 C C -0.643 174.457 174.990 0.183 0.000 1.110 147 C CA -0.560 58.531 59.018 0.122 0.000 1.298 147 C CB 0.488 28.341 27.740 0.189 0.000 1.827 147 C HN 0.793 nan 8.230 nan 0.000 0.467 148 I N 5.232 125.962 120.570 0.267 0.000 2.359 148 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 148 I C 0.389 176.607 176.117 0.169 0.000 0.987 148 I CA -0.469 60.971 61.300 0.234 0.000 1.225 148 I CB 1.772 39.942 38.000 0.284 0.000 1.366 148 I HN 0.462 nan 8.210 nan 0.000 0.466 149 V N 7.821 127.806 119.914 0.118 0.000 2.655 149 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 149 V C 1.004 177.125 176.094 0.045 0.000 1.044 149 V CA 0.054 62.404 62.300 0.084 0.000 1.095 149 V CB 0.847 32.672 31.823 0.002 0.000 0.952 149 V HN 0.938 nan 8.190 nan 0.000 0.485 150 W N 6.605 127.886 121.300 -0.033 0.000 2.321 150 W HA -0.196 4.464 4.660 -0.000 0.000 0.306 150 W C 1.129 177.721 176.519 0.123 0.000 1.217 150 W CA 1.516 58.853 57.345 -0.013 0.000 1.257 150 W CB -1.071 28.187 29.460 -0.336 0.000 1.145 150 W HN 0.831 nan 8.180 nan 0.000 0.509 151 N N 1.420 119.468 118.700 -1.087 0.000 2.327 151 N HA -0.006 4.734 4.740 -0.000 0.000 0.231 151 N C -0.927 174.316 175.510 -0.447 0.000 1.130 151 N CA -0.101 52.367 53.050 -0.971 0.000 0.845 151 N CB -1.043 36.386 38.487 -1.763 0.000 1.073 151 N HN 0.040 nan 8.380 nan 0.000 0.496 152 D N 1.672 121.926 120.400 -0.243 0.000 2.531 152 D HA -0.014 4.626 4.640 -0.000 0.000 0.239 152 D C -1.125 175.121 176.300 -0.090 0.000 1.144 152 D CA -1.033 52.899 54.000 -0.115 0.000 0.869 152 D CB 1.203 41.992 40.800 -0.017 0.000 1.160 152 D HN 0.165 nan 8.370 nan 0.000 0.484 153 P HA -0.069 nan 4.420 nan 0.000 0.233 153 P C 0.384 177.685 177.300 0.002 0.000 1.167 153 P CA 0.854 63.929 63.100 -0.041 0.000 0.770 153 P CB 0.346 32.024 31.700 -0.036 0.000 0.837 154 E N -0.406 119.815 120.200 0.034 0.000 2.216 154 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 154 E C 2.086 178.709 176.600 0.039 0.000 0.973 154 E CA 0.305 56.749 56.400 0.072 0.000 0.851 154 E CB -0.251 29.548 29.700 0.166 0.000 0.804 154 E HN 0.224 nan 8.360 nan 0.000 0.477 155 L N 0.841 122.052 121.223 -0.021 0.000 2.109 155 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 155 L C 0.506 177.379 176.870 0.004 0.000 1.086 155 L CA 0.743 55.538 54.840 -0.076 0.000 0.760 155 L CB -0.296 41.642 42.059 -0.201 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 K N 0.697 121.075 120.400 -0.036 0.000 3.150 156 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 156 K C -0.330 176.235 176.600 -0.058 0.000 1.028 156 K CA 0.279 56.564 56.287 -0.003 0.000 0.753 156 K CB -1.958 30.587 32.500 0.075 0.000 1.288 156 K HN 0.296 nan 8.250 nan 0.000 0.473 157 I N 1.681 122.023 120.570 -0.378 0.000 2.556 157 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 157 I C 0.768 176.519 176.117 -0.610 0.000 1.114 157 I CA 0.027 60.733 61.300 -0.991 0.000 1.418 157 I CB 0.459 37.615 38.000 -1.406 0.000 1.394 157 I HN 0.086 nan 8.210 nan 0.000 0.552 158 D N 6.930 127.052 120.400 -0.464 0.000 2.619 158 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 158 D C -0.634 175.485 176.300 -0.302 0.000 1.133 158 D CA -0.087 53.816 54.000 -0.161 0.000 1.017 158 D CB -0.075 40.767 40.800 0.069 0.000 1.077 158 D HN 0.269 nan 8.370 nan 0.000 0.503 159 W N 1.611 122.838 121.300 -0.121 0.000 2.308 159 W HA 0.201 4.861 4.660 -0.000 0.000 0.324 159 W C -1.435 174.943 176.519 -0.236 0.000 1.387 159 W CA -1.821 55.425 57.345 -0.166 0.000 1.250 159 W CB 0.054 29.527 29.460 0.022 0.000 1.257 159 W HN 0.152 nan 8.180 nan 0.000 0.554 160 P HA 0.004 nan 4.420 nan 0.000 0.237 160 P C -0.362 176.930 177.300 -0.014 0.000 1.701 160 P CA 0.320 63.343 63.100 -0.129 0.000 0.955 160 P CB -0.132 31.436 31.700 -0.221 0.000 1.937 161 L N 2.102 123.352 121.223 0.045 0.000 2.360 161 L HA 0.096 4.436 4.340 -0.000 0.000 0.265 161 L C 1.372 178.245 176.870 0.005 0.000 1.066 161 L CA -0.292 54.559 54.840 0.019 0.000 0.929 161 L CB 1.134 43.208 42.059 0.025 0.000 1.306 161 L HN 0.126 nan 8.230 nan 0.000 0.434 162 Q N 2.158 121.949 119.800 -0.015 0.000 2.032 162 Q HA -0.248 4.092 4.340 -0.000 0.000 0.217 162 Q C -0.128 175.858 176.000 -0.023 0.000 1.058 162 Q CA 1.946 57.737 55.803 -0.020 0.000 0.911 162 Q CB -0.480 28.239 28.738 -0.031 0.000 1.045 162 Q HN 0.563 nan 8.270 nan 0.000 0.429 163 D N -1.218 119.152 120.400 -0.049 0.000 2.450 163 D HA 0.663 5.303 4.640 -0.000 0.000 0.238 163 D C -1.227 175.018 176.300 -0.091 0.000 1.020 163 D CA -0.262 53.706 54.000 -0.054 0.000 1.010 163 D CB 1.093 41.857 40.800 -0.061 0.000 1.342 163 D HN 0.504 nan 8.370 nan 0.000 0.530 164 A N 1.405 124.180 122.820 -0.075 0.000 2.546 164 A HA 0.329 4.648 4.320 -0.000 0.000 0.243 164 A C -1.919 175.522 177.584 -0.237 0.000 1.063 164 A CA -0.612 51.360 52.037 -0.109 0.000 0.757 164 A CB -0.543 18.433 19.000 -0.040 0.000 0.991 164 A HN 0.382 nan 8.150 nan 0.000 0.503 165 P HA 0.291 nan 4.420 nan 0.000 0.274 165 P C -0.781 176.288 177.300 -0.386 0.000 1.246 165 P CA -0.504 62.278 63.100 -0.530 0.000 0.795 165 P CB 0.646 31.765 31.700 -0.969 0.000 1.006 166 L N 2.118 123.146 121.223 -0.325 0.000 2.257 166 L HA 0.372 4.712 4.340 -0.000 0.000 0.290 166 L C -0.800 175.907 176.870 -0.271 0.000 1.044 166 L CA -0.176 54.523 54.840 -0.236 0.000 0.810 166 L CB -0.425 41.535 42.059 -0.165 0.000 1.193 166 L HN 0.217 nan 8.230 nan 0.000 0.425 167 L N 3.534 124.618 121.223 -0.230 0.000 2.333 167 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 167 L C 0.492 177.292 176.870 -0.116 0.000 1.010 167 L CA -0.832 53.878 54.840 -0.216 0.000 0.818 167 L CB 2.053 43.984 42.059 -0.214 0.000 1.306 167 L HN 0.712 nan 8.230 nan 0.000 0.430 168 S N -0.667 114.983 115.700 -0.084 0.000 2.600 168 S HA 0.065 4.535 4.470 -0.000 0.000 0.265 168 S C 0.819 175.412 174.600 -0.012 0.000 1.325 168 S CA -0.299 57.882 58.200 -0.032 0.000 1.002 168 S CB 1.419 64.617 63.200 -0.003 0.000 0.921 168 S HN 0.710 nan 8.310 nan 0.000 0.554 169 E N 1.613 121.813 120.200 0.001 0.000 2.058 169 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 169 E C 2.006 178.622 176.600 0.026 0.000 0.997 169 E CA 2.237 58.644 56.400 0.011 0.000 0.801 169 E CB -0.361 29.346 29.700 0.011 0.000 0.746 169 E HN 0.868 nan 8.360 nan 0.000 0.450 170 K N -0.364 120.056 120.400 0.033 0.000 2.211 170 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 170 K C 1.238 177.884 176.600 0.078 0.000 1.050 170 K CA 1.539 57.853 56.287 0.046 0.000 0.945 170 K CB -0.040 32.481 32.500 0.035 0.000 0.732 170 K HN -0.000 nan 8.250 nan 0.000 0.451 171 D N 1.197 121.649 120.400 0.087 0.000 2.149 171 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 171 D C 1.941 178.302 176.300 0.101 0.000 0.972 171 D CA 0.697 54.758 54.000 0.102 0.000 0.835 171 D CB -0.084 40.737 40.800 0.035 0.000 0.966 171 D HN 0.214 nan 8.370 nan 0.000 0.476 172 R N 0.353 120.894 120.500 0.070 0.000 2.105 172 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 172 R C 1.340 177.688 176.300 0.081 0.000 1.135 172 R CA 1.131 57.283 56.100 0.088 0.000 0.967 172 R CB 0.045 30.374 30.300 0.048 0.000 0.861 172 R HN 0.246 nan 8.270 nan 0.000 0.442 173 Q N -0.527 119.311 119.800 0.063 0.000 2.322 173 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 173 Q C 0.285 176.321 176.000 0.059 0.000 0.923 173 Q CA -0.142 55.691 55.803 0.051 0.000 0.949 173 Q CB 1.036 29.796 28.738 0.037 0.000 1.039 173 Q HN 0.265 nan 8.270 nan 0.000 0.496 174 G N 1.206 110.055 108.800 0.082 0.000 2.559 174 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.235 174 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.235 174 G C -0.266 174.679 174.900 0.076 0.000 1.266 174 G CA -0.399 44.757 45.100 0.094 0.000 0.847 174 G HN 0.125 nan 8.290 nan 0.000 0.583 175 K N 0.472 120.925 120.400 0.089 0.000 2.126 175 K HA 0.464 4.783 4.320 -0.000 0.000 0.257 175 K C 0.663 177.317 176.600 0.090 0.000 1.007 175 K CA -0.303 56.032 56.287 0.080 0.000 0.928 175 K CB 1.148 33.701 32.500 0.088 0.000 1.013 175 K HN 0.574 nan 8.250 nan 0.000 0.473 176 A N 1.588 124.449 122.820 0.067 0.000 2.445 176 A HA -0.005 4.315 4.320 -0.000 0.000 0.242 176 A C 0.753 178.419 177.584 0.136 0.000 1.075 176 A CA -0.170 51.915 52.037 0.079 0.000 0.777 176 A CB -0.152 18.872 19.000 0.039 0.000 1.013 176 A HN 0.833 nan 8.150 nan 0.000 0.493 177 F N 2.687 122.649 119.950 0.019 0.000 2.154 177 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 177 F C 2.170 177.992 175.800 0.036 0.000 1.087 177 F CA 2.009 60.024 58.000 0.024 0.000 1.274 177 F CB -0.542 38.448 39.000 -0.017 0.000 1.009 177 F HN 0.552 nan 8.300 nan 0.000 0.485 178 A N -0.513 122.191 122.820 -0.194 0.000 2.019 178 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 178 A C 1.570 179.053 177.584 -0.168 0.000 1.164 178 A CA 1.829 53.708 52.037 -0.263 0.000 0.644 178 A CB -0.683 18.252 19.000 -0.108 0.000 0.805 178 A HN 0.481 nan 8.150 nan 0.000 0.449 179 D N -0.548 119.805 120.400 -0.077 0.000 2.402 179 D HA 0.382 5.022 4.640 -0.000 0.000 0.216 179 D C 0.444 176.744 176.300 0.001 0.000 1.128 179 D CA 0.524 54.505 54.000 -0.032 0.000 0.833 179 D CB 0.263 41.061 40.800 -0.004 0.000 0.971 179 D HN 0.404 nan 8.370 nan 0.000 0.503 180 A N 0.588 123.412 122.820 0.008 0.000 2.302 180 A HA 0.318 4.638 4.320 -0.000 0.000 0.285 180 A C -0.133 177.509 177.584 0.097 0.000 1.105 180 A CA -0.490 51.612 52.037 0.109 0.000 0.816 180 A CB 0.730 19.869 19.000 0.231 0.000 1.067 180 A HN -0.179 nan 8.150 nan 0.000 0.489 181 D N 0.241 120.729 120.400 0.146 0.000 2.390 181 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 181 D C -0.379 175.962 176.300 0.069 0.000 1.144 181 D CA 0.536 54.592 54.000 0.092 0.000 0.880 181 D CB 0.581 41.432 40.800 0.086 0.000 1.182 181 D HN 0.496 nan 8.370 nan 0.000 0.451 182 C N 2.102 121.386 119.300 -0.026 0.000 2.719 182 C HA 0.544 5.004 4.460 -0.000 0.000 0.327 182 C C -0.063 174.827 174.990 -0.166 0.000 1.238 182 C CA -0.847 58.152 59.018 -0.032 0.000 1.727 182 C CB 0.687 28.521 27.740 0.157 0.000 2.256 182 C HN 0.480 nan 8.230 nan 0.000 0.489 183 F N 1.352 121.305 119.950 0.005 0.000 2.380 183 F HA 0.465 4.992 4.527 -0.000 0.000 0.321 183 F C -1.597 174.175 175.800 -0.046 0.000 1.103 183 F CA -1.618 56.375 58.000 -0.012 0.000 1.067 183 F CB 0.070 39.055 39.000 -0.025 0.000 1.265 183 F HN 0.324 nan 8.300 nan 0.000 0.517 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.131 63.100 0.052 0.000 0.800 184 P CB 0.000 31.731 31.700 0.052 0.000 0.726