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 1v9c_1_B DATA FIRST_RESID 5 DATA SEQUENCE GRAIEEESFR IVDQEAGPHG FSPLEWPVVR RMIHATADFE YKALTRFSQG DATA SEQUENCE AVEAGLKAIQ AGARILVDAR MIACGLNPER LRLFGNEVVE LLAHPEVVAR DATA SEQUENCE AKATXXTRAE AAVAYAWEKG LLDGAIVGVG NAPTFLLALV EAIRQGARPA DATA SEQUENCE LVLGMPVGFV NVLEAKRALM EAPVPWIVTE GRKGGSTLVV AALHALIRLA DATA SEQUENCE ADGGVDTS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.868 174.900 -0.054 0.000 0.946 5 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 6 R N 1.335 121.805 120.500 -0.050 0.000 2.090 6 R HA 0.223 4.563 4.340 0.001 0.000 0.228 6 R C 2.816 179.072 176.300 -0.073 0.000 1.110 6 R CA 1.415 57.477 56.100 -0.063 0.000 0.973 6 R CB -0.807 29.467 30.300 -0.042 0.000 0.869 6 R HN 0.393 nan 8.270 nan 0.000 0.440 7 A N 2.071 124.861 122.820 -0.050 0.000 1.908 7 A HA -0.151 4.170 4.320 0.001 0.000 0.218 7 A C 2.173 179.720 177.584 -0.061 0.000 1.181 7 A CA 1.270 53.281 52.037 -0.043 0.000 0.627 7 A CB -0.416 18.569 19.000 -0.024 0.000 0.818 7 A HN 0.073 nan 8.150 nan 0.000 0.445 8 I N 0.003 120.534 120.570 -0.065 0.000 2.208 8 I HA -0.242 3.929 4.170 0.001 0.000 0.245 8 I C 2.440 178.479 176.117 -0.131 0.000 1.097 8 I CA 1.943 63.203 61.300 -0.068 0.000 1.363 8 I CB -1.496 36.474 38.000 -0.050 0.000 1.051 8 I HN 0.596 nan 8.210 nan 0.000 0.413 9 E N 0.830 120.906 120.200 -0.208 0.000 2.077 9 E HA -0.289 4.062 4.350 0.001 0.000 0.193 9 E C 2.077 178.292 176.600 -0.643 0.000 0.989 9 E CA 1.513 57.635 56.400 -0.462 0.000 0.800 9 E CB 0.098 29.525 29.700 -0.456 0.000 0.746 9 E HN 0.377 nan 8.360 nan 0.000 0.452 10 E N 1.193 121.211 120.200 -0.304 0.000 2.077 10 E HA -0.232 4.118 4.350 0.001 0.000 0.193 10 E C 1.879 178.445 176.600 -0.057 0.000 0.989 10 E CA 1.713 58.041 56.400 -0.119 0.000 0.800 10 E CB -0.201 29.488 29.700 -0.018 0.000 0.746 10 E HN 0.370 nan 8.360 nan 0.000 0.452 11 E N -0.327 119.835 120.200 -0.062 0.000 2.038 11 E HA -0.198 4.153 4.350 0.001 0.000 0.195 11 E C 2.056 178.668 176.600 0.021 0.000 1.000 11 E CA 1.540 57.938 56.400 -0.002 0.000 0.803 11 E CB -0.259 29.439 29.700 -0.005 0.000 0.750 11 E HN 0.210 nan 8.360 nan 0.000 0.448 12 S N -0.268 115.410 115.700 -0.037 0.000 2.400 12 S HA -0.128 4.343 4.470 0.001 0.000 0.232 12 S C 1.549 176.241 174.600 0.153 0.000 1.025 12 S CA 1.079 59.317 58.200 0.064 0.000 0.993 12 S CB -0.356 62.935 63.200 0.152 0.000 0.808 12 S HN 0.338 nan 8.310 nan 0.000 0.478 13 F N 1.050 120.971 119.950 -0.048 0.000 2.186 13 F HA -0.039 4.488 4.527 0.001 0.000 0.299 13 F C 2.751 178.578 175.800 0.045 0.000 1.090 13 F CA 0.483 58.436 58.000 -0.078 0.000 1.307 13 F CB -0.104 38.808 39.000 -0.147 0.000 1.019 13 F HN 0.073 nan 8.300 nan 0.000 0.489 14 R N 0.766 121.415 120.500 0.248 0.000 2.080 14 R HA -0.198 4.142 4.340 0.001 0.000 0.236 14 R C 2.165 178.589 176.300 0.206 0.000 1.137 14 R CA 1.731 57.947 56.100 0.194 0.000 0.943 14 R CB -0.654 29.726 30.300 0.133 0.000 0.846 14 R HN 0.315 nan 8.270 nan 0.000 0.431 15 I N 0.424 121.113 120.570 0.198 0.000 2.194 15 I HA -0.291 3.879 4.170 0.001 0.000 0.246 15 I C 2.284 178.579 176.117 0.296 0.000 1.093 15 I CA 1.262 62.688 61.300 0.210 0.000 1.355 15 I CB -0.284 37.829 38.000 0.188 0.000 1.046 15 I HN 0.041 nan 8.210 nan 0.000 0.413 16 V N 0.377 120.495 119.914 0.341 0.000 2.427 16 V HA -0.255 3.866 4.120 0.001 0.000 0.248 16 V C 2.046 178.418 176.094 0.463 0.000 1.051 16 V CA 1.787 64.341 62.300 0.424 0.000 1.048 16 V CB -0.602 31.388 31.823 0.279 0.000 0.666 16 V HN 0.378 nan 8.190 nan 0.000 0.456 17 D N -0.349 120.281 120.400 0.384 0.000 2.178 17 D HA -0.158 4.483 4.640 0.001 0.000 0.202 17 D C 2.334 178.818 176.300 0.307 0.000 0.974 17 D CA 1.080 55.331 54.000 0.418 0.000 0.841 17 D CB -0.062 40.948 40.800 0.349 0.000 0.953 17 D HN 0.513 nan 8.370 nan 0.000 0.478 18 Q N -0.021 119.926 119.800 0.244 0.000 2.172 18 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 18 Q C 0.983 177.066 176.000 0.138 0.000 0.964 18 Q CA 0.808 56.709 55.803 0.164 0.000 0.855 18 Q CB 0.183 29.001 28.738 0.132 0.000 0.918 18 Q HN 0.419 nan 8.270 nan 0.000 0.444 19 E N -0.686 119.623 120.200 0.181 0.000 2.501 19 E HA 0.203 4.553 4.350 0.001 0.000 0.200 19 E C 1.084 177.705 176.600 0.035 0.000 1.016 19 E CA 0.164 56.577 56.400 0.022 0.000 0.921 19 E CB 0.610 30.238 29.700 -0.120 0.000 1.034 19 E HN 0.204 nan 8.360 nan 0.000 0.468 20 A N 1.972 124.991 122.820 0.331 0.000 1.832 20 A HA 0.323 4.644 4.320 0.001 0.000 0.214 20 A C 1.411 179.149 177.584 0.257 0.000 1.204 20 A CA 1.379 53.703 52.037 0.479 0.000 0.606 20 A CB -0.687 18.678 19.000 0.608 0.000 0.849 20 A HN 0.373 nan 8.150 nan 0.000 0.445 21 G N -2.041 106.851 108.800 0.154 0.000 2.631 21 G HA2 0.081 4.041 3.960 0.001 0.000 0.504 21 G HA3 0.081 4.041 3.960 0.001 0.000 0.504 21 G C -2.989 171.935 174.900 0.041 0.000 1.306 21 G CA -0.531 44.612 45.100 0.072 0.000 0.897 21 G HN 0.448 nan 8.290 nan 0.000 0.520 22 P HA 0.403 nan 4.420 nan 0.000 0.262 22 P C -0.240 177.046 177.300 -0.022 0.000 1.182 22 P CA 0.808 63.852 63.100 -0.094 0.000 0.761 22 P CB 0.307 31.966 31.700 -0.069 0.000 0.795 23 H N -0.825 118.187 119.070 -0.097 0.000 3.012 23 H HA 0.627 5.183 4.556 0.001 0.000 0.367 23 H C 0.062 175.304 175.328 -0.144 0.000 1.211 23 H CA -1.248 54.769 56.048 -0.052 0.000 1.139 23 H CB 0.701 30.494 29.762 0.052 0.000 1.838 23 H HN 0.329 nan 8.280 nan 0.000 0.550 24 G N 1.591 110.342 108.800 -0.082 0.000 4.084 24 G HA2 0.340 4.301 3.960 0.001 0.000 0.293 24 G HA3 0.340 4.301 3.960 0.001 0.000 0.293 24 G C -1.122 173.591 174.900 -0.313 0.000 1.303 24 G CA -0.250 44.723 45.100 -0.212 0.000 1.289 24 G HN 0.341 nan 8.290 nan 0.000 0.609 25 F N 0.642 120.855 119.950 0.437 0.000 2.470 25 F HA 0.518 5.046 4.527 0.001 0.000 0.329 25 F C 1.110 176.997 175.800 0.145 0.000 1.072 25 F CA -0.860 57.278 58.000 0.231 0.000 0.989 25 F CB 1.945 41.062 39.000 0.195 0.000 1.193 25 F HN 0.153 nan 8.300 nan 0.000 0.481 26 S N 1.574 117.395 115.700 0.202 0.000 2.641 26 S HA 0.313 4.784 4.470 0.001 0.000 0.261 26 S C -2.056 172.613 174.600 0.115 0.000 1.257 26 S CA -0.915 57.336 58.200 0.085 0.000 0.983 26 S CB 1.140 64.331 63.200 -0.014 0.000 0.990 26 S HN 0.381 nan 8.310 nan 0.000 0.572 27 P HA 0.088 nan 4.420 nan 0.000 0.219 27 P C 1.214 178.541 177.300 0.044 0.000 1.150 27 P CA 0.885 64.030 63.100 0.075 0.000 0.814 27 P CB -0.006 31.716 31.700 0.036 0.000 0.787 28 L N -1.076 120.134 121.223 -0.022 0.000 2.307 28 L HA -0.004 4.336 4.340 0.001 0.000 0.211 28 L C 2.123 178.899 176.870 -0.157 0.000 1.099 28 L CA 1.045 55.841 54.840 -0.073 0.000 0.816 28 L CB -0.449 41.558 42.059 -0.086 0.000 0.952 28 L HN -0.020 nan 8.230 nan 0.000 0.455 29 E N -0.658 119.399 120.200 -0.239 0.000 2.112 29 E HA -0.209 4.142 4.350 0.001 0.000 0.190 29 E C 1.857 178.268 176.600 -0.316 0.000 0.979 29 E CA 0.730 56.788 56.400 -0.570 0.000 0.814 29 E CB -0.104 29.090 29.700 -0.844 0.000 0.762 29 E HN 0.491 nan 8.360 nan 0.000 0.460 30 W N 2.158 123.295 121.300 -0.273 0.000 2.317 30 W HA -0.134 4.526 4.660 0.001 0.000 0.318 30 W C -1.101 175.262 176.519 -0.260 0.000 1.227 30 W CA 1.148 58.324 57.345 -0.282 0.000 1.269 30 W CB -0.950 28.425 29.460 -0.140 0.000 1.155 30 W HN 0.060 nan 8.180 nan 0.000 0.484 31 P HA -0.201 nan 4.420 nan 0.000 0.218 31 P C 1.633 178.643 177.300 -0.485 0.000 1.146 31 P CA 1.793 64.610 63.100 -0.473 0.000 0.813 31 P CB -0.222 31.328 31.700 -0.250 0.000 0.778 32 V N -0.937 118.768 119.914 -0.348 0.000 2.346 32 V HA -0.149 3.972 4.120 0.001 0.000 0.244 32 V C 2.385 178.275 176.094 -0.340 0.000 1.037 32 V CA 1.530 63.693 62.300 -0.229 0.000 1.029 32 V CB -1.013 30.829 31.823 0.031 0.000 0.663 32 V HN -0.037 nan 8.190 nan 0.000 0.454 33 V N 0.255 119.876 119.914 -0.488 0.000 2.427 33 V HA -0.218 3.902 4.120 0.001 0.000 0.248 33 V C 2.548 178.201 176.094 -0.735 0.000 1.051 33 V CA 2.159 64.105 62.300 -0.591 0.000 1.048 33 V CB -0.842 30.516 31.823 -0.775 0.000 0.666 33 V HN 0.487 nan 8.190 nan 0.000 0.456 34 R N 0.454 120.274 120.500 -1.134 0.000 2.083 34 R HA -0.229 4.111 4.340 0.001 0.000 0.237 34 R C 2.497 178.494 176.300 -0.505 0.000 1.137 34 R CA 2.206 57.727 56.100 -0.965 0.000 0.951 34 R CB -0.267 29.346 30.300 -1.145 0.000 0.851 34 R HN 0.385 nan 8.270 nan 0.000 0.434 35 R N 0.169 120.375 120.500 -0.490 0.000 2.081 35 R HA -0.080 4.260 4.340 0.001 0.000 0.235 35 R C 2.369 178.591 176.300 -0.131 0.000 1.131 35 R CA 2.032 57.985 56.100 -0.244 0.000 0.960 35 R CB -0.167 29.988 30.300 -0.243 0.000 0.856 35 R HN 0.282 nan 8.270 nan 0.000 0.436 36 M N -0.481 118.969 119.600 -0.251 0.000 2.175 36 M HA -0.115 4.366 4.480 0.001 0.000 0.264 36 M C 2.026 178.150 176.300 -0.294 0.000 1.063 36 M CA 1.490 56.609 55.300 -0.301 0.000 1.119 36 M CB -0.118 32.247 32.600 -0.392 0.000 1.377 36 M HN 0.172 nan 8.290 nan 0.000 0.415 37 I N -1.069 119.354 120.570 -0.244 0.000 2.286 37 I HA -0.276 3.894 4.170 0.001 0.000 0.245 37 I C 2.693 178.696 176.117 -0.190 0.000 1.104 37 I CA 1.076 62.232 61.300 -0.239 0.000 1.397 37 I CB -0.800 36.971 38.000 -0.382 0.000 1.072 37 I HN 0.413 nan 8.210 nan 0.000 0.417 38 H N 1.774 120.745 119.070 -0.166 0.000 2.352 38 H HA -0.179 4.377 4.556 0.001 0.000 0.299 38 H C 2.156 177.462 175.328 -0.037 0.000 1.097 38 H CA 1.880 57.908 56.048 -0.032 0.000 1.311 38 H CB 0.293 30.160 29.762 0.175 0.000 1.377 38 H HN 0.327 nan 8.280 nan 0.000 0.504 39 A N 0.014 122.796 122.820 -0.062 0.000 2.067 39 A HA -0.109 4.212 4.320 0.001 0.000 0.219 39 A C 2.376 179.878 177.584 -0.136 0.000 1.158 39 A CA 1.968 53.941 52.037 -0.106 0.000 0.661 39 A CB -0.543 18.424 19.000 -0.055 0.000 0.801 39 A HN 0.686 nan 8.150 nan 0.000 0.452 40 T N -5.995 108.479 114.554 -0.133 0.000 2.975 40 T HA 0.491 4.841 4.350 0.001 0.000 0.257 40 T C 0.959 175.638 174.700 -0.036 0.000 1.003 40 T CA 1.046 63.108 62.100 -0.064 0.000 0.932 40 T CB 0.132 69.000 68.868 -0.000 0.000 1.087 40 T HN 1.705 nan 8.240 nan 0.000 0.512 41 A N 1.333 124.096 122.820 -0.095 0.000 2.832 41 A HA -0.146 4.174 4.320 0.001 0.000 0.280 41 A C 0.183 177.776 177.584 0.014 0.000 1.464 41 A CA 1.044 53.047 52.037 -0.057 0.000 0.804 41 A CB -2.301 16.701 19.000 0.005 0.000 1.020 41 A HN 0.656 nan 8.150 nan 0.000 0.563 42 D N -1.345 119.055 120.400 0.000 0.000 2.461 42 D HA 0.566 5.207 4.640 0.001 0.000 0.240 42 D C 0.453 176.796 176.300 0.072 0.000 1.094 42 D CA -0.632 53.438 54.000 0.116 0.000 0.868 42 D CB 0.037 40.971 40.800 0.224 0.000 1.062 42 D HN 0.147 nan 8.370 nan 0.000 0.530 43 F N 1.516 121.541 119.950 0.125 0.000 2.546 43 F HA -0.002 4.525 4.527 0.001 0.000 0.298 43 F C 2.274 178.133 175.800 0.098 0.000 1.120 43 F CA 0.504 58.586 58.000 0.136 0.000 1.456 43 F CB 0.093 39.168 39.000 0.126 0.000 1.088 43 F HN 0.450 nan 8.300 nan 0.000 0.572 44 E N -0.566 119.697 120.200 0.106 0.000 2.338 44 E HA -0.227 4.123 4.350 0.001 0.000 0.197 44 E C 1.551 178.098 176.600 -0.088 0.000 1.007 44 E CA 0.875 57.263 56.400 -0.020 0.000 0.849 44 E CB -0.205 29.407 29.700 -0.146 0.000 0.774 44 E HN 0.535 nan 8.360 nan 0.000 0.506 45 Y N 0.507 120.853 120.300 0.078 0.000 2.483 45 Y HA -0.135 4.416 4.550 0.001 0.000 0.291 45 Y C 2.288 178.262 175.900 0.124 0.000 1.143 45 Y CA 1.060 59.188 58.100 0.046 0.000 1.289 45 Y CB 0.034 38.465 38.460 -0.048 0.000 0.983 45 Y HN -0.026 nan 8.280 nan 0.000 0.556 46 K N 0.270 120.857 120.400 0.312 0.000 2.097 46 K HA -0.143 4.177 4.320 0.001 0.000 0.205 46 K C 2.059 178.978 176.600 0.532 0.000 1.050 46 K CA 1.173 57.743 56.287 0.472 0.000 0.938 46 K CB -0.124 32.681 32.500 0.508 0.000 0.718 46 K HN 0.274 nan 8.250 nan 0.000 0.442 47 A N 0.291 123.305 122.820 0.323 0.000 2.044 47 A HA 0.133 4.453 4.320 0.001 0.000 0.213 47 A C 1.794 179.500 177.584 0.204 0.000 1.169 47 A CA 0.189 52.371 52.037 0.241 0.000 0.724 47 A CB -0.008 19.079 19.000 0.146 0.000 0.840 47 A HN 0.227 nan 8.150 nan 0.000 0.463 48 L N -0.182 121.139 121.223 0.164 0.000 2.375 48 L HA 0.052 4.393 4.340 0.001 0.000 0.215 48 L C 0.304 177.286 176.870 0.188 0.000 1.108 48 L CA 0.333 55.242 54.840 0.116 0.000 0.830 48 L CB -0.445 41.608 42.059 -0.010 0.000 0.959 48 L HN 0.110 nan 8.230 nan 0.000 0.457 49 T N 1.571 116.294 114.554 0.281 0.000 2.761 49 T HA 0.299 4.650 4.350 0.001 0.000 0.296 49 T C -0.000 174.917 174.700 0.363 0.000 0.934 49 T CA -0.058 62.170 62.100 0.214 0.000 1.091 49 T CB 1.158 70.070 68.868 0.074 0.000 0.896 49 T HN 0.114 nan 8.240 nan 0.000 0.515 50 R N 2.129 122.736 120.500 0.178 0.000 2.621 50 R HA 0.608 4.949 4.340 0.001 0.000 0.292 50 R C -1.463 174.935 176.300 0.163 0.000 0.969 50 R CA -0.625 55.673 56.100 0.329 0.000 0.887 50 R CB 0.928 31.438 30.300 0.350 0.000 1.180 50 R HN 0.438 nan 8.270 nan 0.000 0.450 51 F N 0.810 120.886 119.950 0.211 0.000 2.523 51 F HA 0.479 5.007 4.527 0.001 0.000 0.329 51 F C 0.590 176.087 175.800 -0.504 0.000 1.061 51 F CA -0.566 57.392 58.000 -0.070 0.000 0.967 51 F CB 2.037 41.034 39.000 -0.005 0.000 1.218 51 F HN 0.514 nan 8.300 nan 0.000 0.480 52 S N 0.287 115.514 115.700 -0.788 0.000 2.651 52 S HA 0.337 4.808 4.470 0.001 0.000 0.291 52 S C -0.550 173.809 174.600 -0.403 0.000 1.141 52 S CA -0.951 56.639 58.200 -1.017 0.000 1.027 52 S CB 1.408 63.526 63.200 -1.803 0.000 1.043 52 S HN 0.714 nan 8.310 nan 0.000 0.530 53 Q N 0.256 119.894 119.800 -0.270 0.000 2.269 53 Q HA 0.329 4.670 4.340 0.001 0.000 0.300 53 Q C 1.311 177.229 176.000 -0.138 0.000 1.070 53 Q CA 1.267 56.983 55.803 -0.145 0.000 0.957 53 Q CB -0.419 28.262 28.738 -0.096 0.000 1.131 53 Q HN 1.488 nan 8.270 nan 0.000 0.377 54 G N 2.718 111.460 108.800 -0.098 0.000 2.168 54 G HA2 -0.399 3.562 3.960 0.001 0.000 0.263 54 G HA3 -0.399 3.562 3.960 0.001 0.000 0.263 54 G C 0.746 175.600 174.900 -0.077 0.000 0.977 54 G CA 0.637 45.690 45.100 -0.079 0.000 0.659 54 G HN 0.937 nan 8.290 nan 0.000 0.533 55 A N -0.254 122.513 122.820 -0.088 0.000 1.859 55 A HA 0.101 4.421 4.320 0.001 0.000 0.217 55 A C 2.633 180.221 177.584 0.005 0.000 1.198 55 A CA 3.035 55.043 52.037 -0.048 0.000 0.629 55 A CB -0.789 18.204 19.000 -0.013 0.000 0.830 55 A HN 1.131 nan 8.150 nan 0.000 0.446 56 V N 0.184 120.113 119.914 0.023 0.000 2.255 56 V HA -0.311 3.809 4.120 0.001 0.000 0.247 56 V C 2.465 178.539 176.094 -0.033 0.000 1.051 56 V CA 2.580 64.880 62.300 0.001 0.000 1.018 56 V CB -1.179 30.611 31.823 -0.054 0.000 0.641 56 V HN 0.662 nan 8.190 nan 0.000 0.445 57 E N 0.864 121.037 120.200 -0.045 0.000 2.118 57 E HA -0.152 4.198 4.350 0.001 0.000 0.195 57 E C 2.211 178.782 176.600 -0.048 0.000 0.992 57 E CA 1.433 57.804 56.400 -0.048 0.000 0.804 57 E CB -0.606 29.067 29.700 -0.046 0.000 0.741 57 E HN 0.603 nan 8.360 nan 0.000 0.458 58 A N 0.764 123.558 122.820 -0.043 0.000 1.972 58 A HA -0.043 4.277 4.320 0.001 0.000 0.219 58 A C 2.390 179.949 177.584 -0.042 0.000 1.169 58 A CA 1.629 53.643 52.037 -0.040 0.000 0.635 58 A CB -1.063 17.915 19.000 -0.036 0.000 0.810 58 A HN 0.354 nan 8.150 nan 0.000 0.446 59 G N -0.065 108.712 108.800 -0.038 0.000 2.394 59 G HA2 -0.089 3.872 3.960 0.001 0.000 0.214 59 G HA3 -0.089 3.872 3.960 0.001 0.000 0.214 59 G C 1.528 176.376 174.900 -0.086 0.000 1.176 59 G CA 0.899 45.972 45.100 -0.045 0.000 0.786 59 G HN 0.416 nan 8.290 nan 0.000 0.533 60 L N 0.516 121.681 121.223 -0.096 0.000 2.017 60 L HA -0.097 4.243 4.340 0.001 0.000 0.208 60 L C 2.761 179.521 176.870 -0.183 0.000 1.073 60 L CA 1.807 56.555 54.840 -0.153 0.000 0.745 60 L CB -0.567 41.422 42.059 -0.117 0.000 0.894 60 L HN 0.253 nan 8.230 nan 0.000 0.432 61 K N 1.181 121.510 120.400 -0.117 0.000 2.044 61 K HA -0.189 4.131 4.320 0.001 0.000 0.210 61 K C 2.023 178.561 176.600 -0.103 0.000 1.049 61 K CA 1.966 58.195 56.287 -0.097 0.000 0.927 61 K CB -0.473 31.992 32.500 -0.059 0.000 0.713 61 K HN 0.219 nan 8.250 nan 0.000 0.443 62 A N 0.703 123.469 122.820 -0.089 0.000 1.898 62 A HA -0.053 4.267 4.320 0.001 0.000 0.216 62 A C 2.325 179.846 177.584 -0.106 0.000 1.181 62 A CA 1.685 53.679 52.037 -0.070 0.000 0.620 62 A CB -0.682 18.290 19.000 -0.045 0.000 0.819 62 A HN 0.387 nan 8.150 nan 0.000 0.442 63 I N -0.473 119.993 120.570 -0.174 0.000 2.118 63 I HA -0.368 3.803 4.170 0.001 0.000 0.241 63 I C 2.783 178.661 176.117 -0.398 0.000 1.070 63 I CA 1.893 63.033 61.300 -0.267 0.000 1.327 63 I CB -0.447 37.325 38.000 -0.381 0.000 1.034 63 I HN 0.436 nan 8.210 nan 0.000 0.405 64 Q N 0.210 119.701 119.800 -0.515 0.000 2.224 64 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 64 Q C 2.268 178.247 176.000 -0.036 0.000 0.970 64 Q CA 1.389 56.965 55.803 -0.377 0.000 0.865 64 Q CB -0.201 28.377 28.738 -0.268 0.000 0.922 64 Q HN 0.590 nan 8.270 nan 0.000 0.445 65 A N -0.003 122.788 122.820 -0.049 0.000 2.119 65 A HA 0.178 4.498 4.320 0.001 0.000 0.217 65 A C 1.557 179.163 177.584 0.037 0.000 1.153 65 A CA 0.986 53.027 52.037 0.005 0.000 0.692 65 A CB -0.306 18.689 19.000 -0.009 0.000 0.799 65 A HN 0.462 nan 8.150 nan 0.000 0.458 66 G N -2.020 106.806 108.800 0.044 0.000 2.131 66 G HA2 0.147 4.108 3.960 0.001 0.000 0.223 66 G HA3 0.147 4.108 3.960 0.001 0.000 0.223 66 G C 0.415 175.344 174.900 0.049 0.000 0.990 66 G CA 0.247 45.392 45.100 0.076 0.000 0.671 66 G HN 1.574 nan 8.290 nan 0.000 0.521 67 A N -0.010 122.824 122.820 0.023 0.000 2.555 67 A HA 0.542 4.862 4.320 0.001 0.000 0.233 67 A C 1.031 178.634 177.584 0.032 0.000 1.060 67 A CA 0.631 52.680 52.037 0.020 0.000 0.759 67 A CB 0.236 19.237 19.000 0.001 0.000 0.995 67 A HN 0.610 nan 8.150 nan 0.000 0.506 68 R N -0.003 120.520 120.500 0.038 0.000 2.577 68 R HA 0.512 4.852 4.340 0.001 0.000 0.269 68 R C -0.854 175.471 176.300 0.043 0.000 1.084 68 R CA -0.198 55.931 56.100 0.047 0.000 1.163 68 R CB 0.610 30.945 30.300 0.058 0.000 1.100 68 R HN 0.656 nan 8.270 nan 0.000 0.547 69 I N 3.014 123.611 120.570 0.045 0.000 2.410 69 I HA 0.251 4.422 4.170 0.001 0.000 0.286 69 I C -0.623 175.522 176.117 0.048 0.000 1.009 69 I CA -0.402 60.920 61.300 0.037 0.000 1.111 69 I CB 1.323 39.336 38.000 0.021 0.000 1.262 69 I HN 0.236 nan 8.210 nan 0.000 0.443 70 L N 7.527 128.788 121.223 0.063 0.000 2.282 70 L HA 0.714 5.055 4.340 0.001 0.000 0.288 70 L C -0.154 176.751 176.870 0.058 0.000 1.033 70 L CA -0.925 53.964 54.840 0.082 0.000 0.807 70 L CB 1.416 43.555 42.059 0.134 0.000 1.209 70 L HN 0.370 nan 8.230 nan 0.000 0.423 71 V N -1.088 118.827 119.914 0.002 0.000 3.074 71 V HA 0.513 4.633 4.120 0.001 0.000 0.314 71 V C -0.170 175.812 176.094 -0.186 0.000 1.117 71 V CA -0.707 61.559 62.300 -0.055 0.000 1.014 71 V CB 2.163 33.956 31.823 -0.050 0.000 1.057 71 V HN 0.796 nan 8.190 nan 0.000 0.438 72 D N 0.657 120.908 120.400 -0.248 0.000 2.388 72 D HA 0.544 5.185 4.640 0.001 0.000 0.221 72 D C 0.142 176.306 176.300 -0.226 0.000 1.133 72 D CA 0.617 54.375 54.000 -0.405 0.000 0.831 72 D CB 0.765 41.279 40.800 -0.476 0.000 0.962 72 D HN 1.254 nan 8.370 nan 0.000 0.502 73 A N 0.615 123.348 122.820 -0.146 0.000 2.577 73 A HA 0.402 4.722 4.320 0.001 0.000 0.297 73 A C 0.932 178.470 177.584 -0.076 0.000 1.060 73 A CA -0.781 51.196 52.037 -0.100 0.000 0.697 73 A CB 1.132 20.084 19.000 -0.079 0.000 1.281 73 A HN 0.031 nan 8.150 nan 0.000 0.402 74 R N 1.682 122.143 120.500 -0.063 0.000 2.096 74 R HA -0.118 4.222 4.340 0.001 0.000 0.235 74 R C 1.416 177.691 176.300 -0.042 0.000 1.127 74 R CA 1.825 57.895 56.100 -0.051 0.000 0.968 74 R CB -0.505 29.768 30.300 -0.046 0.000 0.861 74 R HN 0.729 nan 8.270 nan 0.000 0.440 75 M N 1.007 120.582 119.600 -0.041 0.000 2.106 75 M HA -0.149 4.332 4.480 0.001 0.000 0.259 75 M C 2.368 178.643 176.300 -0.041 0.000 1.068 75 M CA 1.794 57.072 55.300 -0.035 0.000 1.100 75 M CB -0.357 32.223 32.600 -0.034 0.000 1.351 75 M HN 0.160 nan 8.290 nan 0.000 0.404 76 I N -0.215 120.323 120.570 -0.053 0.000 2.202 76 I HA -0.246 3.924 4.170 0.001 0.000 0.242 76 I C 2.715 178.799 176.117 -0.055 0.000 1.091 76 I CA 1.173 62.435 61.300 -0.064 0.000 1.368 76 I CB -0.607 37.351 38.000 -0.070 0.000 1.058 76 I HN 0.252 nan 8.210 nan 0.000 0.410 77 A N 0.059 122.853 122.820 -0.044 0.000 1.883 77 A HA -0.253 4.067 4.320 0.001 0.000 0.217 77 A C 2.397 179.971 177.584 -0.017 0.000 1.186 77 A CA 2.103 54.122 52.037 -0.030 0.000 0.624 77 A CB -1.228 17.754 19.000 -0.030 0.000 0.822 77 A HN 0.559 nan 8.150 nan 0.000 0.444 78 C N -1.171 118.118 119.300 -0.018 0.000 2.467 78 C HA 0.159 4.620 4.460 0.001 0.000 0.279 78 C C 2.929 177.924 174.990 0.008 0.000 1.347 78 C CA 0.064 59.079 59.018 -0.005 0.000 1.748 78 C CB -1.483 26.252 27.740 -0.009 0.000 1.977 78 C HN 0.715 nan 8.230 nan 0.000 0.501 79 G N 0.850 109.648 108.800 -0.003 0.000 2.442 79 G HA2 -0.068 3.893 3.960 0.001 0.000 0.219 79 G HA3 -0.068 3.893 3.960 0.001 0.000 0.219 79 G C 0.686 175.621 174.900 0.059 0.000 1.141 79 G CA 0.317 45.425 45.100 0.013 0.000 0.763 79 G HN 0.510 nan 8.290 nan 0.000 0.554 80 L N 0.750 121.982 121.223 0.016 0.000 2.506 80 L HA 0.034 4.375 4.340 0.001 0.000 0.281 80 L C 0.772 177.776 176.870 0.223 0.000 1.228 80 L CA -0.249 54.645 54.840 0.091 0.000 0.850 80 L CB 0.351 42.420 42.059 0.016 0.000 1.110 80 L HN 0.181 nan 8.230 nan 0.000 0.496 81 N N 3.188 122.139 118.700 0.418 0.000 2.408 81 N HA 0.135 4.875 4.740 0.001 0.000 0.257 81 N C -1.935 173.633 175.510 0.097 0.000 1.064 81 N CA -1.483 51.656 53.050 0.148 0.000 0.952 81 N CB 1.688 40.145 38.487 -0.051 0.000 1.093 81 N HN 0.292 nan 8.380 nan 0.000 0.490 82 P HA -0.172 nan 4.420 nan 0.000 0.216 82 P C 0.761 178.078 177.300 0.027 0.000 1.153 82 P CA 1.269 64.391 63.100 0.038 0.000 0.858 82 P CB 0.271 31.984 31.700 0.022 0.000 0.789 83 E N -0.450 119.756 120.200 0.010 0.000 2.204 83 E HA -0.171 4.180 4.350 0.001 0.000 0.195 83 E C 2.000 178.601 176.600 0.002 0.000 0.990 83 E CA 1.106 57.503 56.400 -0.005 0.000 0.821 83 E CB -0.427 29.261 29.700 -0.021 0.000 0.750 83 E HN 0.393 nan 8.360 nan 0.000 0.477 84 R N 0.135 120.648 120.500 0.022 0.000 2.140 84 R HA 0.150 4.491 4.340 0.001 0.000 0.213 84 R C 2.610 178.973 176.300 0.104 0.000 1.059 84 R CA 0.220 56.354 56.100 0.056 0.000 1.000 84 R CB -0.113 30.221 30.300 0.055 0.000 0.910 84 R HN 0.090 nan 8.270 nan 0.000 0.455 85 L N 0.501 121.786 121.223 0.102 0.000 2.131 85 L HA -0.134 4.207 4.340 0.001 0.000 0.210 85 L C 2.673 179.594 176.870 0.084 0.000 1.092 85 L CA 1.201 56.104 54.840 0.105 0.000 0.759 85 L CB -0.377 41.731 42.059 0.082 0.000 0.903 85 L HN 0.200 nan 8.230 nan 0.000 0.435 86 R N 0.203 120.729 120.500 0.043 0.000 2.120 86 R HA -0.179 4.161 4.340 0.001 0.000 0.234 86 R C 2.240 178.517 176.300 -0.039 0.000 1.123 86 R CA 0.999 57.103 56.100 0.007 0.000 0.975 86 R CB -0.039 30.255 30.300 -0.010 0.000 0.866 86 R HN 0.184 nan 8.270 nan 0.000 0.446 87 L N -0.310 120.873 121.223 -0.067 0.000 1.990 87 L HA -0.193 4.147 4.340 0.001 0.000 0.213 87 L C 1.414 177.999 176.870 -0.474 0.000 1.072 87 L CA 1.982 56.647 54.840 -0.292 0.000 0.755 87 L CB -0.481 41.396 42.059 -0.302 0.000 0.889 87 L HN 0.157 nan 8.230 nan 0.000 0.432 88 F N -1.082 118.878 119.950 0.016 0.000 2.698 88 F HA 0.456 4.984 4.527 0.001 0.000 0.304 88 F C 1.362 177.173 175.800 0.017 0.000 1.108 88 F CA -0.227 57.782 58.000 0.015 0.000 1.263 88 F CB -0.435 38.575 39.000 0.015 0.000 1.013 88 F HN 0.068 nan 8.300 nan 0.000 0.532 89 G N 1.920 110.800 108.800 0.134 0.000 2.334 89 G HA2 -0.352 3.609 3.960 0.001 0.000 0.279 89 G HA3 -0.352 3.609 3.960 0.001 0.000 0.279 89 G C -0.527 174.438 174.900 0.108 0.000 0.918 89 G CA -0.126 45.031 45.100 0.095 0.000 1.314 89 G HN 0.481 nan 8.290 nan 0.000 0.463 90 N N 0.682 119.450 118.700 0.113 0.000 2.462 90 N HA 0.379 5.119 4.740 0.001 0.000 0.242 90 N C 0.196 175.747 175.510 0.067 0.000 1.010 90 N CA -0.472 52.631 53.050 0.089 0.000 0.939 90 N CB 1.250 39.789 38.487 0.087 0.000 1.127 90 N HN 0.666 nan 8.380 nan 0.000 0.509 91 E N 2.002 122.238 120.200 0.060 0.000 2.414 91 E HA 0.054 4.405 4.350 0.001 0.000 0.263 91 E C -0.805 175.826 176.600 0.051 0.000 1.000 91 E CA -0.206 56.226 56.400 0.053 0.000 0.914 91 E CB 0.585 30.319 29.700 0.056 0.000 0.948 91 E HN 0.172 nan 8.360 nan 0.000 0.444 92 V N 4.997 124.937 119.914 0.044 0.000 2.435 92 V HA 0.321 4.441 4.120 0.001 0.000 0.290 92 V C -0.321 175.799 176.094 0.045 0.000 1.030 92 V CA -0.770 61.553 62.300 0.037 0.000 0.881 92 V CB 1.668 33.504 31.823 0.022 0.000 0.983 92 V HN 0.478 nan 8.190 nan 0.000 0.445 93 V N 3.568 123.516 119.914 0.058 0.000 2.443 93 V HA 0.393 4.514 4.120 0.001 0.000 0.293 93 V C -0.294 175.840 176.094 0.066 0.000 1.021 93 V CA -0.653 61.700 62.300 0.087 0.000 0.848 93 V CB 1.857 33.769 31.823 0.148 0.000 0.998 93 V HN 0.981 nan 8.190 nan 0.000 0.424 94 E N 4.725 124.948 120.200 0.038 0.000 2.044 94 E HA 0.357 4.708 4.350 0.001 0.000 0.282 94 E C 0.320 176.939 176.600 0.033 0.000 1.031 94 E CA -0.050 56.345 56.400 -0.007 0.000 0.824 94 E CB 0.841 30.515 29.700 -0.042 0.000 1.076 94 E HN 0.586 nan 8.360 nan 0.000 0.395 95 L N 3.879 125.098 121.223 -0.008 0.000 2.034 95 L HA -0.078 4.262 4.340 0.001 0.000 0.203 95 L C 2.079 178.919 176.870 -0.049 0.000 1.074 95 L CA 0.665 55.508 54.840 0.005 0.000 0.748 95 L CB -0.459 41.594 42.059 -0.011 0.000 0.905 95 L HN 0.606 nan 8.230 nan 0.000 0.439 96 L N 0.041 121.168 121.223 -0.161 0.000 2.129 96 L HA -0.212 4.129 4.340 0.001 0.000 0.212 96 L C 2.305 179.136 176.870 -0.065 0.000 1.087 96 L CA 1.225 55.988 54.840 -0.128 0.000 0.757 96 L CB -0.565 41.383 42.059 -0.185 0.000 0.896 96 L HN 0.304 nan 8.230 nan 0.000 0.434 97 A N -2.739 120.047 122.820 -0.056 0.000 2.348 97 A HA 0.018 4.339 4.320 0.001 0.000 0.224 97 A C 0.726 178.289 177.584 -0.035 0.000 1.227 97 A CA -0.292 51.717 52.037 -0.047 0.000 0.885 97 A CB -0.411 18.554 19.000 -0.059 0.000 0.933 97 A HN 0.260 nan 8.150 nan 0.000 0.506 98 H N 1.088 120.084 119.070 -0.122 0.000 2.928 98 H HA 0.083 4.639 4.556 0.001 0.000 0.338 98 H C -1.735 173.494 175.328 -0.164 0.000 1.047 98 H CA -1.182 54.773 56.048 -0.155 0.000 1.435 98 H CB 1.149 30.770 29.762 -0.235 0.000 1.428 98 H HN 0.042 nan 8.280 nan 0.000 0.590 99 P HA -0.163 nan 4.420 nan 0.000 0.212 99 P C 1.174 178.503 177.300 0.049 0.000 1.178 99 P CA 1.635 64.756 63.100 0.035 0.000 0.915 99 P CB 0.359 32.050 31.700 -0.014 0.000 0.788 100 E N -0.771 119.469 120.200 0.067 0.000 2.070 100 E HA -0.155 4.196 4.350 0.001 0.000 0.197 100 E C 2.015 178.511 176.600 -0.173 0.000 1.004 100 E CA 1.234 57.570 56.400 -0.108 0.000 0.805 100 E CB -1.096 28.451 29.700 -0.256 0.000 0.744 100 E HN -0.063 nan 8.360 nan 0.000 0.451 101 V N 0.148 119.866 119.914 -0.327 0.000 2.255 101 V HA -0.270 3.850 4.120 0.001 0.000 0.247 101 V C 2.221 178.279 176.094 -0.060 0.000 1.051 101 V CA 1.658 63.840 62.300 -0.197 0.000 1.018 101 V CB -0.461 31.243 31.823 -0.198 0.000 0.641 101 V HN 0.168 nan 8.190 nan 0.000 0.445 102 V N 0.057 119.948 119.914 -0.039 0.000 2.515 102 V HA -0.217 3.904 4.120 0.001 0.000 0.250 102 V C 2.615 178.703 176.094 -0.009 0.000 1.058 102 V CA 1.771 64.061 62.300 -0.016 0.000 1.064 102 V CB -1.047 30.767 31.823 -0.015 0.000 0.675 102 V HN 0.561 nan 8.190 nan 0.000 0.461 103 A N 0.337 123.151 122.820 -0.011 0.000 1.858 103 A HA -0.206 4.115 4.320 0.001 0.000 0.216 103 A C 2.389 179.978 177.584 0.007 0.000 1.190 103 A CA 1.755 53.792 52.037 0.000 0.000 0.617 103 A CB -0.470 18.533 19.000 0.004 0.000 0.827 103 A HN 0.498 nan 8.150 nan 0.000 0.443 104 R N -0.376 120.129 120.500 0.009 0.000 2.073 104 R HA -0.097 4.243 4.340 0.001 0.000 0.234 104 R C 2.528 178.842 176.300 0.023 0.000 1.134 104 R CA 1.207 57.322 56.100 0.025 0.000 0.952 104 R CB -0.650 29.675 30.300 0.042 0.000 0.850 104 R HN 0.509 nan 8.270 nan 0.000 0.433 105 A N 2.092 124.923 122.820 0.018 0.000 1.859 105 A HA -0.309 4.012 4.320 0.001 0.000 0.218 105 A C 2.138 179.732 177.584 0.017 0.000 1.209 105 A CA 2.038 54.087 52.037 0.021 0.000 0.639 105 A CB -0.681 18.328 19.000 0.015 0.000 0.835 105 A HN 0.323 nan 8.150 nan 0.000 0.450 106 K N -0.439 119.968 120.400 0.011 0.000 2.044 106 K HA -0.182 4.139 4.320 0.001 0.000 0.210 106 K C 2.145 178.752 176.600 0.012 0.000 1.049 106 K CA 1.556 57.849 56.287 0.010 0.000 0.927 106 K CB -0.510 31.994 32.500 0.006 0.000 0.713 106 K HN 0.416 nan 8.250 nan 0.000 0.443 107 A N 0.933 123.761 122.820 0.013 0.000 1.885 107 A HA -0.197 4.123 4.320 0.001 0.000 0.215 107 A C 1.451 179.044 177.584 0.015 0.000 1.255 107 A CA 2.480 54.526 52.037 0.014 0.000 0.692 107 A CB -1.628 17.382 19.000 0.017 0.000 0.842 107 A HN 0.658 nan 8.150 nan 0.000 0.465 112 R N 1.663 122.192 120.500 0.049 0.000 2.276 112 R HA 0.193 4.533 4.340 0.001 0.000 0.203 112 R C 2.019 178.367 176.300 0.080 0.000 1.017 112 R CA 1.106 57.233 56.100 0.046 0.000 1.010 112 R CB -0.087 30.225 30.300 0.020 0.000 0.900 112 R HN 0.680 nan 8.270 nan 0.000 0.469 113 A N 0.372 123.262 122.820 0.117 0.000 2.021 113 A HA -0.021 4.299 4.320 0.001 0.000 0.216 113 A C 1.666 179.396 177.584 0.244 0.000 1.163 113 A CA 0.613 52.790 52.037 0.234 0.000 0.676 113 A CB 0.035 19.176 19.000 0.234 0.000 0.818 113 A HN 0.193 nan 8.150 nan 0.000 0.453 114 E N 0.165 120.450 120.200 0.142 0.000 2.051 114 E HA -0.033 4.317 4.350 0.001 0.000 0.189 114 E C 2.387 179.069 176.600 0.137 0.000 0.979 114 E CA 1.114 57.583 56.400 0.114 0.000 0.803 114 E CB -0.582 29.165 29.700 0.079 0.000 0.761 114 E HN 0.509 nan 8.360 nan 0.000 0.451 115 A N 1.862 124.755 122.820 0.121 0.000 1.908 115 A HA -0.172 4.149 4.320 0.001 0.000 0.218 115 A C 2.439 180.127 177.584 0.174 0.000 1.181 115 A CA 2.291 54.402 52.037 0.122 0.000 0.627 115 A CB -0.684 18.360 19.000 0.073 0.000 0.818 115 A HN 0.267 nan 8.150 nan 0.000 0.445 116 A N -0.500 122.431 122.820 0.185 0.000 1.851 116 A HA -0.071 4.249 4.320 0.001 0.000 0.216 116 A C 2.274 180.067 177.584 0.349 0.000 1.195 116 A CA 2.180 54.364 52.037 0.245 0.000 0.622 116 A CB -1.163 17.991 19.000 0.257 0.000 0.831 116 A HN 0.481 nan 8.150 nan 0.000 0.444 117 V N -0.129 119.985 119.914 0.332 0.000 2.237 117 V HA -0.229 3.892 4.120 0.001 0.000 0.245 117 V C 3.081 179.314 176.094 0.231 0.000 1.046 117 V CA 2.030 64.453 62.300 0.204 0.000 1.007 117 V CB -1.569 30.257 31.823 0.005 0.000 0.638 117 V HN 0.647 nan 8.190 nan 0.000 0.445 118 A N -0.577 122.378 122.820 0.226 0.000 1.903 118 A HA -0.342 3.978 4.320 0.001 0.000 0.219 118 A C 2.194 179.900 177.584 0.203 0.000 1.191 118 A CA 2.618 54.796 52.037 0.236 0.000 0.638 118 A CB -0.967 18.135 19.000 0.171 0.000 0.823 118 A HN 0.692 nan 8.150 nan 0.000 0.451 119 Y N 0.447 120.800 120.300 0.088 0.000 2.070 119 Y HA -0.116 4.434 4.550 0.000 0.000 0.280 119 Y C 2.720 178.655 175.900 0.057 0.000 1.148 119 Y CA 1.694 59.812 58.100 0.030 0.000 1.125 119 Y CB -0.740 37.696 38.460 -0.040 0.000 0.975 119 Y HN 0.323 nan 8.280 nan 0.000 0.492 120 A N 0.264 123.187 122.820 0.171 0.000 1.892 120 A HA -0.268 4.053 4.320 0.001 0.000 0.218 120 A C 2.099 179.747 177.584 0.106 0.000 1.188 120 A CA 1.880 53.984 52.037 0.113 0.000 0.631 120 A CB -1.734 17.399 19.000 0.221 0.000 0.822 120 A HN 0.815 nan 8.150 nan 0.000 0.447 121 W N 0.851 122.119 121.300 -0.053 0.000 2.352 121 W HA -0.149 4.511 4.660 0.000 0.000 0.322 121 W C 2.163 178.621 176.519 -0.102 0.000 1.208 121 W CA 1.725 59.033 57.345 -0.061 0.000 1.286 121 W CB -1.054 28.383 29.460 -0.039 0.000 1.167 121 W HN 0.563 nan 8.180 nan 0.000 0.469 122 E N -0.274 119.913 120.200 -0.022 0.000 2.136 122 E HA -0.269 4.081 4.350 0.001 0.000 0.202 122 E C 1.880 178.360 176.600 -0.201 0.000 1.019 122 E CA 1.672 57.944 56.400 -0.213 0.000 0.819 122 E CB -0.363 29.223 29.700 -0.191 0.000 0.739 122 E HN 0.083 nan 8.360 nan 0.000 0.458 123 K N -0.281 119.961 120.400 -0.264 0.000 2.555 123 K HA 0.006 4.326 4.320 0.001 0.000 0.193 123 K C 0.709 177.244 176.600 -0.108 0.000 1.032 123 K CA 0.733 56.862 56.287 -0.262 0.000 1.004 123 K CB 0.160 32.366 32.500 -0.490 0.000 0.804 123 K HN 0.294 nan 8.250 nan 0.000 0.496 124 G N 1.943 110.727 108.800 -0.026 0.000 2.422 124 G HA2 -0.225 3.736 3.960 0.001 0.000 0.290 124 G HA3 -0.225 3.736 3.960 0.001 0.000 0.290 124 G C 0.348 175.277 174.900 0.048 0.000 1.059 124 G CA 0.084 45.213 45.100 0.047 0.000 1.242 124 G HN 0.338 nan 8.290 nan 0.000 0.520 125 L N -0.718 120.547 121.223 0.071 0.000 2.840 125 L HA 0.307 4.647 4.340 0.001 0.000 0.249 125 L C 2.592 179.505 176.870 0.071 0.000 1.119 125 L CA -0.120 54.760 54.840 0.067 0.000 0.930 125 L CB -0.039 42.065 42.059 0.075 0.000 1.295 125 L HN 0.379 nan 8.230 nan 0.000 0.534 126 L N -0.412 120.855 121.223 0.074 0.000 2.156 126 L HA -0.014 4.326 4.340 0.001 0.000 0.208 126 L C 0.229 177.104 176.870 0.009 0.000 1.095 126 L CA 0.757 55.609 54.840 0.019 0.000 0.770 126 L CB -0.150 41.865 42.059 -0.073 0.000 0.914 126 L HN 0.204 nan 8.230 nan 0.000 0.439 127 D N 0.660 121.082 120.400 0.037 0.000 2.343 127 D HA 0.238 4.879 4.640 0.001 0.000 0.255 127 D C 1.071 177.387 176.300 0.027 0.000 1.187 127 D CA 1.060 55.077 54.000 0.030 0.000 0.875 127 D CB 1.385 42.218 40.800 0.055 0.000 1.136 127 D HN 0.303 nan 8.370 nan 0.000 0.469 128 G N 1.759 110.568 108.800 0.015 0.000 2.176 128 G HA2 -0.198 3.763 3.960 0.001 0.000 0.253 128 G HA3 -0.198 3.763 3.960 0.001 0.000 0.253 128 G C 0.468 175.376 174.900 0.014 0.000 0.979 128 G CA 0.196 45.304 45.100 0.013 0.000 0.641 128 G HN 0.807 nan 8.290 nan 0.000 0.530 129 A N -0.289 122.542 122.820 0.019 0.000 2.279 129 A HA 0.808 5.128 4.320 0.001 0.000 0.303 129 A C 0.183 177.780 177.584 0.021 0.000 1.108 129 A CA -0.375 51.677 52.037 0.026 0.000 0.830 129 A CB 0.651 19.676 19.000 0.041 0.000 1.106 129 A HN 0.712 nan 8.150 nan 0.000 0.493 130 I N 1.689 122.273 120.570 0.024 0.000 2.321 130 I HA 0.297 4.467 4.170 0.001 0.000 0.291 130 I C -0.760 175.381 176.117 0.039 0.000 0.998 130 I CA -0.462 60.851 61.300 0.022 0.000 1.227 130 I CB 1.636 39.640 38.000 0.008 0.000 1.368 130 I HN 0.268 nan 8.210 nan 0.000 0.466 131 V N 5.516 125.459 119.914 0.049 0.000 2.398 131 V HA 0.570 4.690 4.120 0.001 0.000 0.286 131 V C 0.543 176.683 176.094 0.076 0.000 1.026 131 V CA -0.533 61.818 62.300 0.084 0.000 0.868 131 V CB 1.465 33.348 31.823 0.101 0.000 0.982 131 V HN 0.877 nan 8.190 nan 0.000 0.443 132 G N 3.618 112.462 108.800 0.073 0.000 2.468 132 G HA2 0.589 4.549 3.960 0.001 0.000 0.315 132 G HA3 0.589 4.549 3.960 0.001 0.000 0.315 132 G C -1.041 173.891 174.900 0.052 0.000 1.203 132 G CA -0.350 44.772 45.100 0.036 0.000 0.962 132 G HN 0.544 nan 8.290 nan 0.000 0.476 133 V N 2.418 122.371 119.914 0.065 0.000 2.378 133 V HA 0.698 4.818 4.120 0.001 0.000 0.288 133 V C 0.802 176.907 176.094 0.018 0.000 1.016 133 V CA 0.019 62.367 62.300 0.079 0.000 0.840 133 V CB 1.594 33.527 31.823 0.183 0.000 0.994 133 V HN 0.869 nan 8.190 nan 0.000 0.431 134 G N 2.583 111.376 108.800 -0.010 0.000 3.651 134 G HA2 0.170 4.131 3.960 0.001 0.000 0.267 134 G HA3 0.170 4.131 3.960 0.001 0.000 0.267 134 G C 0.367 175.254 174.900 -0.022 0.000 1.009 134 G CA -0.068 45.016 45.100 -0.025 0.000 0.866 134 G HN 0.600 nan 8.290 nan 0.000 0.488 135 N N -0.206 118.485 118.700 -0.015 0.000 2.160 135 N HA 0.118 4.858 4.740 0.001 0.000 0.242 135 N C 0.481 175.994 175.510 0.004 0.000 1.204 135 N CA 0.199 53.240 53.050 -0.014 0.000 0.813 135 N CB 1.260 39.727 38.487 -0.034 0.000 1.384 135 N HN 0.172 nan 8.380 nan 0.000 0.476 136 A N 2.370 125.205 122.820 0.024 0.000 2.394 136 A HA 0.547 4.868 4.320 0.001 0.000 0.333 136 A C -1.941 175.718 177.584 0.125 0.000 1.397 136 A CA -1.284 50.794 52.037 0.068 0.000 0.884 136 A CB 1.117 20.152 19.000 0.058 0.000 1.147 136 A HN -0.147 nan 8.150 nan 0.000 0.505 137 P HA -0.184 nan 4.420 nan 0.000 0.215 137 P C 1.878 179.207 177.300 0.049 0.000 1.153 137 P CA 2.322 65.448 63.100 0.043 0.000 0.853 137 P CB 0.054 31.764 31.700 0.016 0.000 0.788 138 T N -3.834 110.759 114.554 0.065 0.000 2.929 138 T HA -0.181 4.170 4.350 0.001 0.000 0.271 138 T C 1.637 176.387 174.700 0.082 0.000 1.085 138 T CA 0.664 62.797 62.100 0.055 0.000 1.125 138 T CB -1.297 67.606 68.868 0.060 0.000 0.874 138 T HN -0.033 nan 8.240 nan 0.000 0.494 139 F N 1.441 121.382 119.950 -0.016 0.000 2.163 139 F HA 0.227 4.754 4.527 0.001 0.000 0.297 139 F C 1.841 177.624 175.800 -0.028 0.000 1.094 139 F CA 0.426 58.418 58.000 -0.015 0.000 1.290 139 F CB -0.570 38.424 39.000 -0.010 0.000 1.017 139 F HN 0.159 nan 8.300 nan 0.000 0.483 140 L N 0.172 121.350 121.223 -0.075 0.000 2.201 140 L HA -0.108 4.232 4.340 0.001 0.000 0.212 140 L C 1.946 178.695 176.870 -0.202 0.000 1.105 140 L CA 1.594 56.326 54.840 -0.180 0.000 0.775 140 L CB -0.764 41.261 42.059 -0.057 0.000 0.913 140 L HN 0.244 nan 8.230 nan 0.000 0.440 141 L N -1.289 119.851 121.223 -0.137 0.000 2.072 141 L HA -0.089 4.251 4.340 0.001 0.000 0.205 141 L C 2.625 179.406 176.870 -0.147 0.000 1.079 141 L CA 0.985 55.753 54.840 -0.120 0.000 0.752 141 L CB -0.790 41.228 42.059 -0.068 0.000 0.906 141 L HN 0.323 nan 8.230 nan 0.000 0.436 142 A N 0.213 122.937 122.820 -0.161 0.000 1.865 142 A HA -0.261 4.060 4.320 0.001 0.000 0.217 142 A C 2.186 179.621 177.584 -0.249 0.000 1.191 142 A CA 1.864 53.805 52.037 -0.160 0.000 0.623 142 A CB -0.871 18.055 19.000 -0.123 0.000 0.826 142 A HN 0.324 nan 8.150 nan 0.000 0.444 143 L N 0.067 121.043 121.223 -0.411 0.000 2.043 143 L HA -0.138 4.203 4.340 0.001 0.000 0.212 143 L C 2.325 179.011 176.870 -0.308 0.000 1.075 143 L CA 2.049 56.628 54.840 -0.435 0.000 0.752 143 L CB -0.570 41.130 42.059 -0.598 0.000 0.891 143 L HN 0.150 nan 8.230 nan 0.000 0.432 144 V N -0.237 119.528 119.914 -0.248 0.000 2.515 144 V HA -0.242 3.879 4.120 0.001 0.000 0.250 144 V C 2.457 178.451 176.094 -0.168 0.000 1.058 144 V CA 1.929 64.116 62.300 -0.188 0.000 1.064 144 V CB -0.624 31.104 31.823 -0.158 0.000 0.675 144 V HN 0.537 nan 8.190 nan 0.000 0.461 145 E N 0.503 120.607 120.200 -0.159 0.000 2.107 145 E HA -0.096 4.254 4.350 0.001 0.000 0.191 145 E C 2.301 178.800 176.600 -0.169 0.000 0.982 145 E CA 1.121 57.447 56.400 -0.124 0.000 0.809 145 E CB -0.302 29.347 29.700 -0.085 0.000 0.756 145 E HN 0.581 nan 8.360 nan 0.000 0.459 146 A N 1.174 123.842 122.820 -0.254 0.000 2.067 146 A HA -0.115 4.205 4.320 0.001 0.000 0.219 146 A C 2.090 179.340 177.584 -0.557 0.000 1.158 146 A CA 0.796 52.555 52.037 -0.463 0.000 0.661 146 A CB -0.458 18.226 19.000 -0.527 0.000 0.801 146 A HN 0.141 nan 8.150 nan 0.000 0.452 147 I N -1.100 119.259 120.570 -0.353 0.000 2.500 147 I HA -0.123 4.047 4.170 0.001 0.000 0.252 147 I C 2.100 178.107 176.117 -0.183 0.000 1.142 147 I CA 0.527 61.664 61.300 -0.272 0.000 1.451 147 I CB -0.139 37.752 38.000 -0.182 0.000 1.093 147 I HN 0.158 nan 8.210 nan 0.000 0.430 148 R N 0.626 121.038 120.500 -0.146 0.000 2.307 148 R HA -0.014 4.327 4.340 0.001 0.000 0.199 148 R C 1.268 177.540 176.300 -0.046 0.000 1.000 148 R CA 0.582 56.636 56.100 -0.077 0.000 1.023 148 R CB -0.184 30.081 30.300 -0.057 0.000 0.908 148 R HN 0.409 nan 8.270 nan 0.000 0.473 149 Q N -0.862 118.891 119.800 -0.079 0.000 2.247 149 Q HA 0.222 4.563 4.340 0.001 0.000 0.204 149 Q C 0.708 176.784 176.000 0.127 0.000 0.872 149 Q CA 0.427 56.265 55.803 0.058 0.000 0.951 149 Q CB 1.244 30.097 28.738 0.192 0.000 1.099 149 Q HN 0.465 nan 8.270 nan 0.000 0.501 150 G N 0.093 108.888 108.800 -0.009 0.000 2.205 150 G HA2 -0.157 3.804 3.960 0.001 0.000 0.180 150 G HA3 -0.157 3.804 3.960 0.001 0.000 0.180 150 G C 0.215 175.102 174.900 -0.022 0.000 1.004 150 G CA -0.163 44.974 45.100 0.062 0.000 0.670 150 G HN 0.462 nan 8.290 nan 0.000 0.496 151 A N 0.565 123.201 122.820 -0.307 0.000 2.366 151 A HA 0.751 5.071 4.320 0.001 0.000 0.272 151 A C 0.520 177.992 177.584 -0.187 0.000 1.135 151 A CA -0.022 51.783 52.037 -0.386 0.000 0.804 151 A CB 0.374 18.915 19.000 -0.766 0.000 1.064 151 A HN 0.256 nan 8.150 nan 0.000 0.499 152 R N 2.620 123.060 120.500 -0.099 0.000 2.564 152 R HA 0.317 4.658 4.340 0.001 0.000 0.282 152 R C -3.137 173.142 176.300 -0.036 0.000 1.573 152 R CA -2.081 53.988 56.100 -0.052 0.000 1.588 152 R CB 0.404 30.694 30.300 -0.016 0.000 1.154 152 R HN 0.424 nan 8.270 nan 0.000 0.606 153 P HA 0.116 nan 4.420 nan 0.000 0.271 153 P C 0.577 177.873 177.300 -0.006 0.000 1.218 153 P CA 0.033 63.120 63.100 -0.022 0.000 0.780 153 P CB 1.027 32.710 31.700 -0.027 0.000 0.901 154 A N 3.024 125.844 122.820 0.000 0.000 1.902 154 A HA 0.006 4.326 4.320 0.001 0.000 0.217 154 A C 0.684 178.269 177.584 0.002 0.000 1.181 154 A CA 1.709 53.745 52.037 -0.002 0.000 0.623 154 A CB -0.719 18.277 19.000 -0.006 0.000 0.818 154 A HN 0.546 nan 8.150 nan 0.000 0.443 155 L N -2.370 118.860 121.223 0.013 0.000 2.556 155 L HA 0.591 4.932 4.340 0.001 0.000 0.257 155 L C -1.690 175.208 176.870 0.047 0.000 0.955 155 L CA -0.511 54.346 54.840 0.029 0.000 0.850 155 L CB 2.221 44.290 42.059 0.017 0.000 1.398 155 L HN -0.101 nan 8.230 nan 0.000 0.412 156 V N 5.100 125.066 119.914 0.087 0.000 2.483 156 V HA 0.468 4.589 4.120 0.001 0.000 0.297 156 V C -0.405 175.752 176.094 0.104 0.000 1.027 156 V CA -0.455 61.896 62.300 0.086 0.000 0.855 156 V CB 1.652 33.521 31.823 0.075 0.000 0.995 156 V HN 0.624 nan 8.190 nan 0.000 0.424 157 L N 4.820 126.078 121.223 0.058 0.000 2.270 157 L HA 0.540 4.881 4.340 0.001 0.000 0.286 157 L C 0.968 177.849 176.870 0.018 0.000 1.059 157 L CA -0.172 54.686 54.840 0.031 0.000 0.839 157 L CB 1.020 43.076 42.059 -0.006 0.000 1.221 157 L HN 0.787 nan 8.230 nan 0.000 0.431 158 G N 4.705 113.510 108.800 0.007 0.000 2.857 158 G HA2 0.504 4.465 3.960 0.001 0.000 0.326 158 G HA3 0.504 4.465 3.960 0.001 0.000 0.326 158 G C 0.182 175.058 174.900 -0.040 0.000 0.950 158 G CA -0.372 44.710 45.100 -0.030 0.000 1.400 158 G HN 0.638 nan 8.290 nan 0.000 0.473 159 M N 2.526 122.109 119.600 -0.028 0.000 3.075 159 M HA 0.210 4.691 4.480 0.001 0.000 0.340 159 M C -2.720 173.565 176.300 -0.025 0.000 1.329 159 M CA -1.396 53.884 55.300 -0.032 0.000 0.778 159 M CB 1.768 34.338 32.600 -0.051 0.000 1.389 159 M HN 0.127 nan 8.290 nan 0.000 0.499 160 P HA 0.154 nan 4.420 nan 0.000 0.274 160 P C -0.589 176.688 177.300 -0.038 0.000 1.231 160 P CA -0.269 62.819 63.100 -0.019 0.000 0.790 160 P CB 1.281 32.974 31.700 -0.011 0.000 0.951 161 V N 1.503 121.394 119.914 -0.039 0.000 2.715 161 V HA 0.942 5.063 4.120 0.001 0.000 0.310 161 V C 0.008 176.046 176.094 -0.093 0.000 1.054 161 V CA 0.316 62.575 62.300 -0.069 0.000 0.928 161 V CB 1.079 32.883 31.823 -0.033 0.000 1.007 161 V HN 0.912 nan 8.190 nan 0.000 0.437 162 G N 4.163 112.827 108.800 -0.227 0.000 2.369 162 G HA2 0.083 4.044 3.960 0.001 0.000 0.295 162 G HA3 0.083 4.044 3.960 0.001 0.000 0.295 162 G C -0.882 173.732 174.900 -0.476 0.000 1.298 162 G CA -0.041 44.931 45.100 -0.213 0.000 0.940 162 G HN 0.766 nan 8.290 nan 0.000 0.536 163 F N -0.580 119.372 119.950 0.002 0.000 2.746 163 F HA 0.466 4.993 4.527 -0.000 0.000 0.320 163 F C 0.657 176.456 175.800 -0.001 0.000 1.097 163 F CA -0.230 57.770 58.000 -0.000 0.000 1.195 163 F CB 1.639 40.639 39.000 0.000 0.000 1.056 163 F HN 0.288 nan 8.300 nan 0.000 0.562 164 V N 0.566 120.559 119.914 0.133 0.000 2.409 164 V HA 0.274 4.394 4.120 0.001 0.000 0.290 164 V C -0.148 175.968 176.094 0.037 0.000 1.017 164 V CA -1.005 61.344 62.300 0.081 0.000 0.841 164 V CB 0.840 32.711 31.823 0.080 0.000 1.003 164 V HN 0.511 nan 8.190 nan 0.000 0.426 165 N N 1.638 120.349 118.700 0.019 0.000 2.965 165 N HA -0.210 4.530 4.740 0.001 0.000 0.232 165 N C 1.020 176.518 175.510 -0.020 0.000 0.913 165 N CA 0.816 53.866 53.050 -0.000 0.000 0.981 165 N CB -0.894 37.596 38.487 0.006 0.000 1.077 165 N HN 0.476 nan 8.380 nan 0.000 0.589 166 V N 1.158 121.054 119.914 -0.029 0.000 2.261 166 V HA -0.219 3.902 4.120 0.001 0.000 0.246 166 V C 2.279 178.332 176.094 -0.068 0.000 1.047 166 V CA 2.250 64.517 62.300 -0.056 0.000 1.015 166 V CB -0.468 31.300 31.823 -0.092 0.000 0.642 166 V HN 0.299 nan 8.190 nan 0.000 0.446 167 L N 0.358 121.543 121.223 -0.065 0.000 2.046 167 L HA -0.216 4.125 4.340 0.001 0.000 0.208 167 L C 2.671 179.499 176.870 -0.069 0.000 1.077 167 L CA 2.314 57.114 54.840 -0.066 0.000 0.747 167 L CB -0.804 41.224 42.059 -0.051 0.000 0.896 167 L HN 0.582 nan 8.230 nan 0.000 0.432 168 E N 0.998 121.164 120.200 -0.057 0.000 2.152 168 E HA -0.166 4.185 4.350 0.001 0.000 0.192 168 E C 2.197 178.749 176.600 -0.080 0.000 0.983 168 E CA 0.994 57.358 56.400 -0.061 0.000 0.818 168 E CB -0.077 29.597 29.700 -0.043 0.000 0.758 168 E HN 0.362 nan 8.360 nan 0.000 0.467 169 A N 1.616 124.391 122.820 -0.076 0.000 1.933 169 A HA -0.173 4.148 4.320 0.001 0.000 0.218 169 A C 2.079 179.586 177.584 -0.129 0.000 1.175 169 A CA 1.694 53.678 52.037 -0.088 0.000 0.628 169 A CB -0.325 18.638 19.000 -0.062 0.000 0.814 169 A HN 0.209 nan 8.150 nan 0.000 0.444 170 K N -0.905 119.413 120.400 -0.137 0.000 2.062 170 K HA -0.033 4.287 4.320 0.001 0.000 0.205 170 K C 2.347 178.796 176.600 -0.252 0.000 1.051 170 K CA 1.127 57.297 56.287 -0.196 0.000 0.941 170 K CB -0.141 32.261 32.500 -0.164 0.000 0.719 170 K HN 0.339 nan 8.250 nan 0.000 0.440 171 R N 0.676 121.065 120.500 -0.184 0.000 2.083 171 R HA -0.113 4.228 4.340 0.001 0.000 0.237 171 R C 2.310 178.495 176.300 -0.192 0.000 1.137 171 R CA 1.472 57.466 56.100 -0.178 0.000 0.951 171 R CB -0.353 29.880 30.300 -0.112 0.000 0.851 171 R HN 0.201 nan 8.270 nan 0.000 0.434 172 A N 0.545 123.269 122.820 -0.160 0.000 2.076 172 A HA -0.174 4.146 4.320 0.001 0.000 0.220 172 A C 1.933 179.397 177.584 -0.199 0.000 1.160 172 A CA 1.183 53.130 52.037 -0.149 0.000 0.653 172 A CB -0.317 18.609 19.000 -0.123 0.000 0.801 172 A HN 0.310 nan 8.150 nan 0.000 0.455 173 L N -1.369 119.682 121.223 -0.286 0.000 2.168 173 L HA 0.198 4.539 4.340 0.001 0.000 0.203 173 L C 2.147 178.602 176.870 -0.692 0.000 1.078 173 L CA 1.451 56.054 54.840 -0.396 0.000 0.780 173 L CB -0.387 41.434 42.059 -0.397 0.000 0.939 173 L HN 0.355 nan 8.230 nan 0.000 0.451 174 M N -0.629 118.476 119.600 -0.826 0.000 2.686 174 M HA -0.045 4.435 4.480 0.001 0.000 0.246 174 M C 0.397 176.541 176.300 -0.260 0.000 1.096 174 M CA 0.993 55.682 55.300 -1.019 0.000 1.076 174 M CB -0.105 32.011 32.600 -0.807 0.000 1.504 174 M HN 0.292 nan 8.290 nan 0.000 0.524 175 E N -0.490 119.611 120.200 -0.165 0.000 2.758 175 E HA 0.322 4.672 4.350 0.001 0.000 0.215 175 E C -0.206 176.398 176.600 0.007 0.000 0.985 175 E CA -0.420 55.968 56.400 -0.020 0.000 1.102 175 E CB 0.887 30.561 29.700 -0.044 0.000 1.042 175 E HN 0.294 nan 8.360 nan 0.000 0.480 176 A N 2.298 125.126 122.820 0.014 0.000 2.281 176 A HA 0.503 4.824 4.320 0.001 0.000 0.329 176 A C -2.112 175.544 177.584 0.120 0.000 1.122 176 A CA -1.348 50.709 52.037 0.033 0.000 0.850 176 A CB 0.269 19.254 19.000 -0.024 0.000 1.207 176 A HN -0.064 nan 8.150 nan 0.000 0.495 177 P HA 0.288 nan 4.420 nan 0.000 0.220 177 P C -0.800 176.538 177.300 0.063 0.000 1.793 177 P CA 0.271 63.409 63.100 0.063 0.000 0.917 177 P CB -0.106 31.609 31.700 0.025 0.000 1.755 178 V N 1.358 121.347 119.914 0.124 0.000 3.048 178 V HA 0.455 4.576 4.120 0.001 0.000 0.303 178 V C -2.652 173.530 176.094 0.146 0.000 1.214 178 V CA -2.489 59.872 62.300 0.102 0.000 0.984 178 V CB 3.114 34.983 31.823 0.078 0.000 1.054 178 V HN -0.021 nan 8.190 nan 0.000 0.430 179 P HA 0.290 nan 4.420 nan 0.000 0.272 179 P C -1.154 176.154 177.300 0.013 0.000 1.223 179 P CA 0.052 63.086 63.100 -0.110 0.000 0.784 179 P CB 0.510 32.153 31.700 -0.095 0.000 0.923 180 W N 0.906 122.214 121.300 0.012 0.000 3.005 180 W HA 0.668 5.330 4.660 0.003 0.000 0.343 180 W C -2.090 174.410 176.519 -0.032 0.000 1.243 180 W CA -1.052 56.284 57.345 -0.016 0.000 1.186 180 W CB 0.738 30.178 29.460 -0.033 0.000 1.453 180 W HN 0.088 nan 8.180 nan 0.000 0.575 181 I N 2.030 122.812 120.570 0.353 0.000 2.534 181 I HA 0.487 4.657 4.170 0.001 0.000 0.288 181 I C -0.905 175.280 176.117 0.113 0.000 1.077 181 I CA -0.993 60.345 61.300 0.063 0.000 1.051 181 I CB 2.055 39.920 38.000 -0.224 0.000 1.234 181 I HN 0.135 nan 8.210 nan 0.000 0.425 182 V N 3.345 123.319 119.914 0.100 0.000 2.962 182 V HA 0.518 4.638 4.120 0.001 0.000 0.313 182 V C -0.157 175.929 176.094 -0.013 0.000 1.099 182 V CA -0.576 61.731 62.300 0.011 0.000 0.971 182 V CB 2.670 34.450 31.823 -0.070 0.000 1.028 182 V HN 0.821 nan 8.190 nan 0.000 0.430 183 T N 0.126 114.678 114.554 -0.004 0.000 2.853 183 T HA 0.468 4.819 4.350 0.001 0.000 0.317 183 T C -0.275 174.442 174.700 0.028 0.000 1.059 183 T CA -0.706 61.432 62.100 0.063 0.000 0.954 183 T CB 0.524 69.480 68.868 0.146 0.000 0.994 183 T HN 0.602 nan 8.240 nan 0.000 0.479 184 E N 2.277 122.495 120.200 0.030 0.000 2.442 184 E HA 0.395 4.746 4.350 0.001 0.000 0.262 184 E C 1.153 177.736 176.600 -0.028 0.000 1.004 184 E CA 1.030 57.429 56.400 -0.003 0.000 0.928 184 E CB 0.492 30.206 29.700 0.023 0.000 0.937 184 E HN 1.153 nan 8.360 nan 0.000 0.446 185 G N 2.934 111.704 108.800 -0.050 0.000 2.482 185 G HA2 -0.276 3.685 3.960 0.001 0.000 0.214 185 G HA3 -0.276 3.685 3.960 0.001 0.000 0.214 185 G C 0.375 175.211 174.900 -0.106 0.000 1.271 185 G CA -0.095 44.962 45.100 -0.072 0.000 0.944 185 G HN 0.531 nan 8.290 nan 0.000 0.568 186 R N 0.341 120.747 120.500 -0.156 0.000 2.280 186 R HA 0.130 4.470 4.340 0.001 0.000 0.195 186 R C 0.922 177.097 176.300 -0.208 0.000 0.935 186 R CA 0.382 56.328 56.100 -0.256 0.000 1.033 186 R CB 0.184 30.202 30.300 -0.470 0.000 0.964 186 R HN 0.408 nan 8.270 nan 0.000 0.489 187 K N 0.790 121.119 120.400 -0.118 0.000 2.202 187 K HA 0.383 4.704 4.320 0.001 0.000 0.264 187 K C 0.409 177.051 176.600 0.071 0.000 1.010 187 K CA 0.162 56.436 56.287 -0.023 0.000 0.940 187 K CB 1.354 33.828 32.500 -0.043 0.000 0.983 187 K HN 0.158 nan 8.250 nan 0.000 0.475 188 G N -0.522 108.351 108.800 0.121 0.000 2.441 188 G HA2 0.420 4.380 3.960 0.001 0.000 0.222 188 G HA3 0.420 4.380 3.960 0.001 0.000 0.222 188 G C -0.762 174.145 174.900 0.011 0.000 1.254 188 G CA -0.196 44.946 45.100 0.069 0.000 0.959 188 G HN 0.941 nan 8.290 nan 0.000 0.474 189 G N -1.906 106.877 108.800 -0.029 0.000 2.362 189 G HA2 0.442 4.402 3.960 0.001 0.000 0.656 189 G HA3 0.442 4.402 3.960 0.001 0.000 0.656 189 G C 0.831 175.695 174.900 -0.060 0.000 1.376 189 G CA 0.470 45.549 45.100 -0.035 0.000 0.971 189 G HN 1.660 nan 8.290 nan 0.000 0.636 190 S N -0.506 115.162 115.700 -0.053 0.000 2.372 190 S HA -0.195 4.275 4.470 0.001 0.000 0.227 190 S C 2.615 177.166 174.600 -0.082 0.000 1.044 190 S CA 2.628 60.790 58.200 -0.063 0.000 1.050 190 S CB -0.452 62.717 63.200 -0.051 0.000 0.901 190 S HN 0.949 nan 8.310 nan 0.000 0.447 191 T N 2.585 117.092 114.554 -0.078 0.000 2.803 191 T HA 0.003 4.354 4.350 0.001 0.000 0.269 191 T C 1.631 176.247 174.700 -0.139 0.000 1.052 191 T CA 0.795 62.840 62.100 -0.092 0.000 1.136 191 T CB -0.216 68.605 68.868 -0.079 0.000 0.864 191 T HN 0.159 nan 8.240 nan 0.000 0.467 192 L N 0.741 121.858 121.223 -0.176 0.000 2.072 192 L HA 0.018 4.358 4.340 0.001 0.000 0.205 192 L C 2.676 179.435 176.870 -0.185 0.000 1.079 192 L CA 1.209 55.901 54.840 -0.247 0.000 0.752 192 L CB -1.487 40.382 42.059 -0.317 0.000 0.906 192 L HN 0.204 nan 8.230 nan 0.000 0.436 193 V N -0.456 119.374 119.914 -0.141 0.000 2.261 193 V HA -0.251 3.869 4.120 0.001 0.000 0.246 193 V C 2.707 178.710 176.094 -0.152 0.000 1.047 193 V CA 1.316 63.542 62.300 -0.123 0.000 1.015 193 V CB -0.548 31.220 31.823 -0.091 0.000 0.642 193 V HN 0.158 nan 8.190 nan 0.000 0.446 194 V N 0.477 120.288 119.914 -0.171 0.000 2.252 194 V HA -0.327 3.793 4.120 0.001 0.000 0.249 194 V C 2.765 178.683 176.094 -0.293 0.000 1.056 194 V CA 2.328 64.463 62.300 -0.274 0.000 1.022 194 V CB -1.286 30.409 31.823 -0.213 0.000 0.641 194 V HN 0.575 nan 8.190 nan 0.000 0.445 195 A N -0.195 122.538 122.820 -0.145 0.000 1.908 195 A HA -0.147 4.173 4.320 0.001 0.000 0.218 195 A C 2.417 179.954 177.584 -0.078 0.000 1.181 195 A CA 2.294 54.298 52.037 -0.055 0.000 0.627 195 A CB -0.825 18.131 19.000 -0.073 0.000 0.818 195 A HN 0.610 nan 8.150 nan 0.000 0.445 196 A N -0.431 122.314 122.820 -0.125 0.000 1.902 196 A HA -0.006 4.314 4.320 0.001 0.000 0.217 196 A C 2.191 179.731 177.584 -0.073 0.000 1.181 196 A CA 1.462 53.436 52.037 -0.105 0.000 0.623 196 A CB -0.566 18.365 19.000 -0.116 0.000 0.818 196 A HN 0.468 nan 8.150 nan 0.000 0.443 197 L N -1.616 119.544 121.223 -0.105 0.000 2.027 197 L HA -0.205 4.136 4.340 0.001 0.000 0.206 197 L C 2.552 179.413 176.870 -0.014 0.000 1.074 197 L CA 1.725 56.514 54.840 -0.085 0.000 0.745 197 L CB -0.775 41.199 42.059 -0.142 0.000 0.898 197 L HN 0.532 nan 8.230 nan 0.000 0.433 198 H N -0.845 118.215 119.070 -0.016 0.000 2.387 198 H HA -0.171 4.386 4.556 0.001 0.000 0.299 198 H C 2.283 177.601 175.328 -0.017 0.000 1.099 198 H CA 0.812 56.860 56.048 0.000 0.000 1.315 198 H CB 0.072 29.842 29.762 0.014 0.000 1.380 198 H HN 0.419 nan 8.280 nan 0.000 0.513 199 A N 0.798 123.657 122.820 0.065 0.000 1.930 199 A HA -0.115 4.205 4.320 0.001 0.000 0.217 199 A C 2.338 179.908 177.584 -0.023 0.000 1.175 199 A CA 1.002 53.020 52.037 -0.032 0.000 0.627 199 A CB -0.588 18.346 19.000 -0.111 0.000 0.815 199 A HN 0.288 nan 8.150 nan 0.000 0.443 200 L N -0.612 120.604 121.223 -0.010 0.000 2.056 200 L HA -0.164 4.176 4.340 0.001 0.000 0.207 200 L C 2.493 179.355 176.870 -0.013 0.000 1.078 200 L CA 1.197 56.025 54.840 -0.021 0.000 0.749 200 L CB -0.509 41.534 42.059 -0.026 0.000 0.901 200 L HN 0.376 nan 8.230 nan 0.000 0.433 201 I N -0.381 120.213 120.570 0.039 0.000 2.179 201 I HA -0.303 3.868 4.170 0.001 0.000 0.242 201 I C 2.813 179.011 176.117 0.134 0.000 1.088 201 I CA 1.059 62.419 61.300 0.100 0.000 1.357 201 I CB -0.244 37.861 38.000 0.176 0.000 1.051 201 I HN 0.227 nan 8.210 nan 0.000 0.409 202 R N 1.439 121.993 120.500 0.091 0.000 2.096 202 R HA -0.127 4.213 4.340 0.001 0.000 0.235 202 R C 2.088 178.419 176.300 0.052 0.000 1.127 202 R CA 1.609 57.752 56.100 0.071 0.000 0.968 202 R CB -0.686 29.631 30.300 0.030 0.000 0.861 202 R HN 0.299 nan 8.270 nan 0.000 0.440 203 L N -0.387 120.845 121.223 0.014 0.000 2.093 203 L HA -0.066 4.274 4.340 0.001 0.000 0.208 203 L C 2.408 179.288 176.870 0.016 0.000 1.085 203 L CA 1.304 56.142 54.840 -0.004 0.000 0.755 203 L CB -0.525 41.513 42.059 -0.036 0.000 0.904 203 L HN 0.370 nan 8.230 nan 0.000 0.435 204 A N -0.166 122.656 122.820 0.004 0.000 1.873 204 A HA -0.169 4.152 4.320 0.001 0.000 0.215 204 A C 2.508 180.218 177.584 0.209 0.000 1.186 204 A CA 1.605 53.619 52.037 -0.038 0.000 0.616 204 A CB -0.783 18.019 19.000 -0.330 0.000 0.823 204 A HN 0.399 nan 8.150 nan 0.000 0.442 205 A N -0.002 123.038 122.820 0.367 0.000 1.940 205 A HA -0.179 4.141 4.320 0.001 0.000 0.219 205 A C 1.269 178.960 177.584 0.178 0.000 1.176 205 A CA 1.891 54.147 52.037 0.365 0.000 0.631 205 A CB -0.541 18.587 19.000 0.213 0.000 0.814 205 A HN 0.425 nan 8.150 nan 0.000 0.446 206 D N -0.583 119.886 120.400 0.116 0.000 2.352 206 D HA 0.331 4.971 4.640 0.001 0.000 0.236 206 D C 1.132 177.467 176.300 0.058 0.000 1.148 206 D CA 0.800 54.840 54.000 0.067 0.000 0.844 206 D CB -0.601 40.224 40.800 0.041 0.000 0.933 206 D HN 0.517 nan 8.370 nan 0.000 0.507 207 G N 0.663 109.512 108.800 0.081 0.000 2.390 207 G HA2 -0.162 3.799 3.960 0.001 0.000 0.299 207 G HA3 -0.162 3.799 3.960 0.001 0.000 0.299 207 G C 1.204 176.117 174.900 0.023 0.000 1.002 207 G CA 0.616 45.750 45.100 0.055 0.000 0.979 207 G HN 0.785 nan 8.290 nan 0.000 0.513 208 G N -3.305 105.501 108.800 0.011 0.000 2.162 208 G HA2 -0.042 3.919 3.960 0.001 0.000 0.260 208 G HA3 -0.042 3.919 3.960 0.001 0.000 0.260 208 G C 0.344 175.243 174.900 -0.002 0.000 0.976 208 G CA 0.549 45.646 45.100 -0.006 0.000 0.655 208 G HN 1.673 nan 8.290 nan 0.000 0.533 209 V N 1.028 120.946 119.914 0.008 0.000 2.398 209 V HA 0.462 4.583 4.120 0.001 0.000 0.286 209 V C 0.108 176.206 176.094 0.007 0.000 1.026 209 V CA -0.659 61.646 62.300 0.009 0.000 0.868 209 V CB 1.806 33.638 31.823 0.015 0.000 0.982 209 V HN 0.292 nan 8.190 nan 0.000 0.443 210 D N 3.693 124.098 120.400 0.007 0.000 2.416 210 D HA 0.054 4.694 4.640 0.001 0.000 0.240 210 D C 1.441 177.750 176.300 0.015 0.000 1.250 210 D CA 0.382 54.384 54.000 0.003 0.000 0.967 210 D CB 1.099 41.911 40.800 0.020 0.000 1.059 210 D HN 0.751 nan 8.370 nan 0.000 0.512 211 T N -0.341 114.220 114.554 0.012 0.000 3.067 211 T HA 0.068 4.418 4.350 0.001 0.000 0.261 211 T C 1.026 175.745 174.700 0.030 0.000 1.110 211 T CA -0.041 62.073 62.100 0.023 0.000 1.113 211 T CB 0.069 68.951 68.868 0.024 0.000 0.917 211 T HN 0.112 nan 8.240 nan 0.000 0.499 212 S N 0.000 115.710 115.700 0.017 0.000 2.498 212 S HA 0.000 4.471 4.470 0.001 0.000 0.327 212 S CA 0.000 58.220 58.200 0.033 0.000 1.107 212 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 212 S HN 0.000 nan 8.310 nan 0.000 0.517