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 1i08_1_C DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKA HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 0.000 174.569 174.600 -0.052 0.000 1.055 1 S CA 0.000 58.112 58.200 -0.146 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 Y N 1.839 122.143 120.300 0.007 0.000 2.310 2 Y HA 0.650 5.200 4.550 0.000 0.000 0.326 2 Y C 1.120 176.986 175.900 -0.056 0.000 1.151 2 Y CA -0.822 57.276 58.100 -0.004 0.000 1.195 2 Y CB 1.311 39.696 38.460 -0.126 0.000 1.210 2 Y HN 0.580 nan 8.280 nan 0.000 0.483 3 T N 2.636 117.289 114.554 0.166 0.000 2.829 3 T HA 0.456 4.806 4.350 0.000 0.000 0.280 3 T C -0.963 173.765 174.700 0.047 0.000 0.999 3 T CA -0.929 61.212 62.100 0.070 0.000 0.983 3 T CB 0.767 69.680 68.868 0.076 0.000 0.968 3 T HN 0.496 nan 8.240 nan 0.000 0.446 4 L N 7.152 128.352 121.223 -0.038 0.000 2.562 4 L HA 0.367 4.707 4.340 0.000 0.000 0.271 4 L C -1.835 175.058 176.870 0.039 0.000 1.167 4 L CA -1.049 53.733 54.840 -0.097 0.000 0.917 4 L CB -0.079 41.860 42.059 -0.198 0.000 1.187 4 L HN 0.568 nan 8.230 nan 0.000 0.482 5 P HA 0.184 nan 4.420 nan 0.000 0.275 5 P C -0.975 176.424 177.300 0.165 0.000 1.228 5 P CA -0.489 62.715 63.100 0.174 0.000 0.786 5 P CB 0.948 32.802 31.700 0.257 0.000 0.927 6 S N 2.089 117.815 115.700 0.043 0.000 2.601 6 S HA 0.324 4.794 4.470 0.000 0.000 0.271 6 S C 0.300 174.727 174.600 -0.288 0.000 1.305 6 S CA -0.773 57.381 58.200 -0.077 0.000 1.022 6 S CB 0.232 63.383 63.200 -0.082 0.000 0.940 6 S HN 0.261 nan 8.310 nan 0.000 0.525 7 L N 2.567 123.423 121.223 -0.612 0.000 2.439 7 L HA 0.347 4.687 4.340 0.000 0.000 0.269 7 L C -1.216 175.241 176.870 -0.688 0.000 1.179 7 L CA -1.516 52.823 54.840 -0.835 0.000 0.828 7 L CB -0.046 41.320 42.059 -1.154 0.000 1.106 7 L HN 0.618 nan 8.230 nan 0.000 0.467 8 P HA 0.075 nan 4.420 nan 0.000 0.255 8 P C -1.482 175.598 177.300 -0.368 0.000 1.427 8 P CA 0.308 63.138 63.100 -0.450 0.000 0.863 8 P CB -0.112 31.446 31.700 -0.236 0.000 1.444 9 Y N -3.938 116.261 120.300 -0.168 0.000 2.741 9 Y HA 0.637 5.187 4.550 0.000 0.000 0.339 9 Y C -0.818 174.935 175.900 -0.244 0.000 1.226 9 Y CA -2.483 55.525 58.100 -0.153 0.000 1.072 9 Y CB -0.125 38.276 38.460 -0.097 0.000 1.331 9 Y HN -0.058 nan 8.280 nan 0.000 0.453 10 A N 0.331 123.193 122.820 0.070 0.000 2.425 10 A HA 0.326 4.646 4.320 0.000 0.000 0.242 10 A C -0.081 177.521 177.584 0.030 0.000 1.077 10 A CA -0.214 51.797 52.037 -0.042 0.000 0.781 10 A CB -0.261 18.752 19.000 0.020 0.000 1.020 10 A HN 0.815 nan 8.150 nan 0.000 0.494 11 Y N 0.358 120.712 120.300 0.090 0.000 2.403 11 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 11 Y C 1.742 177.708 175.900 0.110 0.000 1.143 11 Y CA 1.970 60.130 58.100 0.099 0.000 1.257 11 Y CB -0.065 38.429 38.460 0.058 0.000 0.984 11 Y HN 0.770 nan 8.280 nan 0.000 0.550 12 D N -1.557 118.967 120.400 0.207 0.000 2.368 12 D HA 0.165 4.805 4.640 0.000 0.000 0.218 12 D C 1.644 177.987 176.300 0.071 0.000 1.112 12 D CA 0.583 54.665 54.000 0.136 0.000 0.834 12 D CB -0.394 40.469 40.800 0.104 0.000 0.953 12 D HN 0.162 nan 8.370 nan 0.000 0.505 13 A N 0.437 123.285 122.820 0.046 0.000 2.172 13 A HA 0.053 4.373 4.320 0.000 0.000 0.216 13 A C 1.979 179.496 177.584 -0.112 0.000 1.154 13 A CA 0.521 52.532 52.037 -0.044 0.000 0.701 13 A CB -0.470 18.486 19.000 -0.074 0.000 0.789 13 A HN 0.346 nan 8.150 nan 0.000 0.465 14 L N -0.345 120.837 121.223 -0.069 0.000 2.640 14 L HA 0.135 4.475 4.340 0.000 0.000 0.230 14 L C 0.108 177.005 176.870 0.045 0.000 1.123 14 L CA -0.357 54.454 54.840 -0.049 0.000 0.900 14 L CB -0.065 41.972 42.059 -0.037 0.000 1.146 14 L HN 0.231 nan 8.230 nan 0.000 0.484 15 E N 2.241 122.457 120.200 0.027 0.000 2.404 15 E HA 0.036 4.386 4.350 0.000 0.000 0.261 15 E C -1.655 174.844 176.600 -0.168 0.000 1.074 15 E CA -1.145 55.243 56.400 -0.020 0.000 0.917 15 E CB 0.668 30.368 29.700 -0.000 0.000 0.965 15 E HN -0.005 nan 8.360 nan 0.000 0.433 16 P HA 0.072 nan 4.420 nan 0.000 0.254 16 P C 0.365 177.540 177.300 -0.209 0.000 1.494 16 P CA 0.330 63.286 63.100 -0.239 0.000 0.961 16 P CB 0.275 31.845 31.700 -0.216 0.000 1.493 17 H N -0.351 118.791 119.070 0.120 0.000 2.306 17 H HA 0.143 4.699 4.556 0.000 0.000 0.307 17 H C 0.362 176.016 175.328 0.542 0.000 1.061 17 H CA 0.710 56.883 56.048 0.207 0.000 1.359 17 H CB -0.401 29.339 29.762 -0.036 0.000 1.407 17 H HN 0.103 nan 8.280 nan 0.000 0.517 18 F N 3.363 123.510 119.950 0.329 0.000 2.427 18 F HA 0.155 4.682 4.527 0.000 0.000 0.346 18 F C 0.495 176.438 175.800 0.238 0.000 1.120 18 F CA -2.135 56.079 58.000 0.357 0.000 1.033 18 F CB 0.797 40.010 39.000 0.355 0.000 1.126 18 F HN 0.130 nan 8.300 nan 0.000 0.462 19 D N 2.931 123.557 120.400 0.377 0.000 2.414 19 D HA -0.001 4.639 4.640 0.000 0.000 0.242 19 D C 0.875 177.305 176.300 0.217 0.000 1.129 19 D CA -0.259 53.869 54.000 0.213 0.000 0.885 19 D CB 1.552 42.421 40.800 0.115 0.000 1.198 19 D HN 0.606 nan 8.370 nan 0.000 0.437 20 K N 1.613 122.112 120.400 0.164 0.000 2.063 20 K HA -0.282 4.038 4.320 0.000 0.000 0.208 20 K C 1.956 178.622 176.600 0.110 0.000 1.048 20 K CA 1.317 57.703 56.287 0.166 0.000 0.928 20 K CB -0.030 32.548 32.500 0.130 0.000 0.713 20 K HN 0.589 nan 8.250 nan 0.000 0.442 21 Q N -0.019 119.823 119.800 0.070 0.000 2.061 21 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 21 Q C 1.718 177.745 176.000 0.044 0.000 0.984 21 Q CA 2.397 58.215 55.803 0.026 0.000 0.846 21 Q CB -0.083 28.666 28.738 0.018 0.000 0.902 21 Q HN 0.328 nan 8.270 nan 0.000 0.421 22 T N 0.971 115.586 114.554 0.102 0.000 2.708 22 T HA -0.146 4.204 4.350 0.000 0.000 0.266 22 T C 1.811 176.661 174.700 0.249 0.000 1.037 22 T CA 1.408 63.596 62.100 0.146 0.000 1.146 22 T CB -0.107 68.855 68.868 0.156 0.000 0.865 22 T HN 0.266 nan 8.240 nan 0.000 0.435 23 M N 1.133 120.910 119.600 0.294 0.000 2.082 23 M HA -0.119 4.361 4.480 0.000 0.000 0.258 23 M C 2.319 178.732 176.300 0.189 0.000 1.069 23 M CA 1.576 57.105 55.300 0.382 0.000 1.102 23 M CB -1.146 31.718 32.600 0.440 0.000 1.336 23 M HN 0.406 nan 8.290 nan 0.000 0.404 24 E N 0.442 120.557 120.200 -0.142 0.000 2.047 24 E HA -0.155 4.195 4.350 0.000 0.000 0.191 24 E C 2.047 178.523 176.600 -0.208 0.000 0.987 24 E CA 1.166 57.193 56.400 -0.621 0.000 0.799 24 E CB -0.032 29.254 29.700 -0.689 0.000 0.752 24 E HN 0.494 nan 8.360 nan 0.000 0.449 25 I N 0.171 120.709 120.570 -0.053 0.000 2.252 25 I HA -0.253 3.917 4.170 0.000 0.000 0.245 25 I C 2.583 178.765 176.117 0.108 0.000 1.102 25 I CA 1.418 62.716 61.300 -0.004 0.000 1.385 25 I CB -0.513 37.485 38.000 -0.004 0.000 1.064 25 I HN 0.324 nan 8.210 nan 0.000 0.414 26 H N -0.276 118.865 119.070 0.119 0.000 2.352 26 H HA -0.265 4.291 4.556 0.000 0.000 0.299 26 H C 2.437 178.018 175.328 0.423 0.000 1.097 26 H CA 1.881 58.095 56.048 0.277 0.000 1.311 26 H CB 0.117 30.207 29.762 0.547 0.000 1.377 26 H HN 0.390 nan 8.280 nan 0.000 0.504 27 H N -0.434 118.806 119.070 0.284 0.000 2.306 27 H HA -0.083 4.473 4.556 0.000 0.000 0.307 27 H C 2.262 177.655 175.328 0.109 0.000 1.061 27 H CA 1.799 57.937 56.048 0.150 0.000 1.359 27 H CB 0.018 29.671 29.762 -0.181 0.000 1.407 27 H HN 0.489 nan 8.280 nan 0.000 0.517 28 T N -1.272 113.202 114.554 -0.133 0.000 3.035 28 T HA 0.020 4.370 4.350 0.000 0.000 0.268 28 T C 1.573 176.184 174.700 -0.149 0.000 1.109 28 T CA 0.485 62.457 62.100 -0.213 0.000 1.119 28 T CB 0.240 69.040 68.868 -0.114 0.000 0.900 28 T HN 0.131 nan 8.240 nan 0.000 0.503 29 K N 0.931 121.272 120.400 -0.098 0.000 2.313 29 K HA 0.532 4.852 4.320 0.000 0.000 0.215 29 K C 2.740 179.241 176.600 -0.166 0.000 1.109 29 K CA 0.946 57.162 56.287 -0.118 0.000 0.895 29 K CB -1.099 31.338 32.500 -0.104 0.000 1.234 29 K HN 0.314 nan 8.250 nan 0.000 0.463 30 A N 1.460 124.180 122.820 -0.166 0.000 1.851 30 A HA -0.233 4.087 4.320 0.000 0.000 0.216 30 A C 2.151 179.507 177.584 -0.380 0.000 1.195 30 A CA 2.125 53.953 52.037 -0.349 0.000 0.622 30 A CB -1.222 17.569 19.000 -0.349 0.000 0.831 30 A HN 0.535 nan 8.150 nan 0.000 0.444 31 H N -1.364 117.589 119.070 -0.195 0.000 2.353 31 H HA -0.201 4.355 4.556 0.000 0.000 0.300 31 H C 2.360 177.646 175.328 -0.070 0.000 1.090 31 H CA 1.610 57.625 56.048 -0.055 0.000 1.327 31 H CB 0.098 30.023 29.762 0.271 0.000 1.383 31 H HN 0.551 nan 8.280 nan 0.000 0.508 32 Q N 0.284 120.050 119.800 -0.057 0.000 2.112 32 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 32 Q C 2.226 178.162 176.000 -0.106 0.000 0.987 32 Q CA 2.498 58.220 55.803 -0.136 0.000 0.858 32 Q CB -0.507 28.131 28.738 -0.166 0.000 0.905 32 Q HN 0.371 nan 8.270 nan 0.000 0.420 33 T N -0.091 114.354 114.554 -0.182 0.000 2.746 33 T HA -0.144 4.206 4.350 0.000 0.000 0.267 33 T C 1.153 175.785 174.700 -0.113 0.000 1.039 33 T CA 1.504 63.485 62.100 -0.197 0.000 1.142 33 T CB -0.438 68.239 68.868 -0.318 0.000 0.866 33 T HN 0.347 nan 8.240 nan 0.000 0.444 34 Y N 0.948 121.252 120.300 0.005 0.000 2.224 34 Y HA -0.057 4.493 4.550 0.000 0.000 0.289 34 Y C 2.546 178.481 175.900 0.058 0.000 1.146 34 Y CA -0.235 57.888 58.100 0.039 0.000 1.182 34 Y CB -1.193 37.295 38.460 0.047 0.000 0.983 34 Y HN 0.024 nan 8.280 nan 0.000 0.524 35 V N 0.479 120.494 119.914 0.168 0.000 2.295 35 V HA -0.288 3.832 4.120 0.000 0.000 0.246 35 V C 2.027 178.148 176.094 0.045 0.000 1.049 35 V CA 1.989 64.302 62.300 0.022 0.000 1.024 35 V CB -0.567 31.181 31.823 -0.124 0.000 0.648 35 V HN 0.423 nan 8.190 nan 0.000 0.447 36 N N 0.798 119.508 118.700 0.017 0.000 2.084 36 N HA -0.134 4.606 4.740 0.000 0.000 0.190 36 N C 1.657 177.187 175.510 0.034 0.000 1.030 36 N CA 1.438 54.493 53.050 0.007 0.000 0.849 36 N CB -0.601 37.874 38.487 -0.020 0.000 1.012 36 N HN 0.453 nan 8.380 nan 0.000 0.423 37 N N 0.887 119.624 118.700 0.061 0.000 2.244 37 N HA -0.011 4.729 4.740 0.000 0.000 0.183 37 N C 1.565 177.135 175.510 0.100 0.000 1.016 37 N CA 0.854 53.950 53.050 0.077 0.000 0.866 37 N CB -0.211 38.336 38.487 0.101 0.000 0.980 37 N HN 0.233 nan 8.380 nan 0.000 0.430 38 A N 1.536 124.442 122.820 0.143 0.000 1.872 38 A HA -0.080 4.240 4.320 0.000 0.000 0.214 38 A C 2.052 179.692 177.584 0.093 0.000 1.187 38 A CA 1.091 53.236 52.037 0.180 0.000 0.614 38 A CB -0.395 18.811 19.000 0.343 0.000 0.826 38 A HN 0.190 nan 8.150 nan 0.000 0.442 39 N N 0.676 119.408 118.700 0.054 0.000 2.120 39 N HA -0.135 4.605 4.740 0.000 0.000 0.188 39 N C 1.909 177.407 175.510 -0.019 0.000 1.024 39 N CA 1.575 54.604 53.050 -0.036 0.000 0.852 39 N CB -0.609 37.859 38.487 -0.032 0.000 1.003 39 N HN 0.464 nan 8.380 nan 0.000 0.424 40 A N 1.029 123.854 122.820 0.008 0.000 1.908 40 A HA -0.048 4.272 4.320 0.000 0.000 0.218 40 A C 2.339 179.932 177.584 0.014 0.000 1.181 40 A CA 2.116 54.158 52.037 0.009 0.000 0.627 40 A CB -0.826 18.185 19.000 0.017 0.000 0.818 40 A HN 0.337 nan 8.150 nan 0.000 0.445 41 A N -0.777 122.060 122.820 0.028 0.000 2.014 41 A HA 0.125 4.445 4.320 0.000 0.000 0.218 41 A C 2.032 179.633 177.584 0.029 0.000 1.163 41 A CA 1.193 53.250 52.037 0.035 0.000 0.652 41 A CB -0.437 18.593 19.000 0.051 0.000 0.808 41 A HN 0.467 nan 8.150 nan 0.000 0.449 42 L N -0.892 120.334 121.223 0.005 0.000 2.395 42 L HA -0.071 4.269 4.340 0.000 0.000 0.218 42 L C 2.366 179.232 176.870 -0.007 0.000 1.130 42 L CA 0.930 55.766 54.840 -0.007 0.000 0.826 42 L CB -0.254 41.745 42.059 -0.100 0.000 0.941 42 L HN 0.394 nan 8.230 nan 0.000 0.451 43 E N 1.006 121.200 120.200 -0.011 0.000 2.130 43 E HA -0.233 4.117 4.350 0.000 0.000 0.196 43 E C 2.024 178.624 176.600 0.001 0.000 0.998 43 E CA 1.750 58.143 56.400 -0.011 0.000 0.806 43 E CB -0.030 29.666 29.700 -0.008 0.000 0.738 43 E HN 0.430 nan 8.360 nan 0.000 0.459 44 S N -1.073 114.637 115.700 0.016 0.000 2.605 44 S HA 0.127 4.597 4.470 0.000 0.000 0.217 44 S C 0.249 174.872 174.600 0.038 0.000 0.958 44 S CA -0.329 57.884 58.200 0.023 0.000 0.919 44 S CB 0.237 63.453 63.200 0.027 0.000 0.780 44 S HN 0.096 nan 8.310 nan 0.000 0.507 45 L N 1.737 122.991 121.223 0.052 0.000 2.732 45 L HA 0.490 4.830 4.340 0.000 0.000 0.246 45 L C -2.071 174.816 176.870 0.029 0.000 1.407 45 L CA -2.099 52.797 54.840 0.093 0.000 0.861 45 L CB 1.055 43.258 42.059 0.240 0.000 1.161 45 L HN -0.037 nan 8.230 nan 0.000 0.510 46 P HA -0.217 nan 4.420 nan 0.000 0.216 46 P C 1.037 178.270 177.300 -0.112 0.000 1.154 46 P CA 1.342 64.407 63.100 -0.058 0.000 0.865 46 P CB 0.469 32.135 31.700 -0.058 0.000 0.789 47 E N -1.208 118.855 120.200 -0.228 0.000 2.097 47 E HA -0.177 4.173 4.350 0.000 0.000 0.196 47 E C 1.399 177.735 176.600 -0.439 0.000 1.000 47 E CA 1.362 57.506 56.400 -0.426 0.000 0.804 47 E CB -1.141 28.113 29.700 -0.743 0.000 0.740 47 E HN 0.384 nan 8.360 nan 0.000 0.454 48 F N -0.269 119.681 119.950 -0.001 0.000 2.727 48 F HA 0.426 4.953 4.527 0.000 0.000 0.302 48 F C 1.942 177.732 175.800 -0.017 0.000 1.097 48 F CA 0.065 58.069 58.000 0.008 0.000 1.330 48 F CB -0.386 38.626 39.000 0.021 0.000 1.084 48 F HN 0.002 nan 8.300 nan 0.000 0.578 49 A N 0.899 123.759 122.820 0.067 0.000 1.883 49 A HA -0.207 4.113 4.320 0.000 0.000 0.217 49 A C 2.076 179.645 177.584 -0.025 0.000 1.186 49 A CA 2.003 54.024 52.037 -0.026 0.000 0.624 49 A CB -0.603 18.370 19.000 -0.045 0.000 0.822 49 A HN 0.332 nan 8.150 nan 0.000 0.444 50 N N -0.265 118.449 118.700 0.022 0.000 2.412 50 N HA 0.124 4.864 4.740 0.000 0.000 0.184 50 N C 0.110 175.685 175.510 0.107 0.000 1.101 50 N CA 0.084 53.164 53.050 0.050 0.000 0.881 50 N CB -0.094 38.412 38.487 0.032 0.000 0.969 50 N HN 0.427 nan 8.380 nan 0.000 0.459 51 L N 2.208 123.517 121.223 0.144 0.000 2.456 51 L HA 0.162 4.502 4.340 0.000 0.000 0.272 51 L C -1.945 175.070 176.870 0.242 0.000 1.189 51 L CA -1.370 53.579 54.840 0.181 0.000 0.846 51 L CB 0.044 42.237 42.059 0.223 0.000 1.111 51 L HN -0.234 nan 8.230 nan 0.000 0.475 52 P HA -0.043 nan 4.420 nan 0.000 0.268 52 P C 0.706 178.108 177.300 0.171 0.000 1.205 52 P CA -0.130 63.078 63.100 0.180 0.000 0.771 52 P CB 0.972 32.736 31.700 0.107 0.000 0.858 53 V N 3.078 123.048 119.914 0.094 0.000 2.324 53 V HA -0.292 3.828 4.120 0.000 0.000 0.250 53 V C 1.577 177.640 176.094 -0.052 0.000 1.060 53 V CA 2.182 64.442 62.300 -0.066 0.000 1.042 53 V CB -0.846 30.704 31.823 -0.455 0.000 0.650 53 V HN 0.537 nan 8.190 nan 0.000 0.450 54 E N -0.186 119.979 120.200 -0.059 0.000 2.265 54 E HA -0.218 4.132 4.350 0.000 0.000 0.196 54 E C 2.093 178.688 176.600 -0.008 0.000 0.996 54 E CA 1.441 57.811 56.400 -0.051 0.000 0.832 54 E CB -0.150 29.535 29.700 -0.025 0.000 0.756 54 E HN 0.793 nan 8.360 nan 0.000 0.491 55 E N -0.225 119.993 120.200 0.031 0.000 2.140 55 E HA -0.053 4.297 4.350 0.000 0.000 0.191 55 E C 1.838 178.464 176.600 0.043 0.000 0.973 55 E CA 0.078 56.505 56.400 0.045 0.000 0.829 55 E CB 0.070 29.814 29.700 0.073 0.000 0.781 55 E HN 0.182 nan 8.360 nan 0.000 0.466 56 L N 1.952 123.215 121.223 0.067 0.000 2.042 56 L HA -0.153 4.187 4.340 0.000 0.000 0.210 56 L C 2.223 179.074 176.870 -0.032 0.000 1.076 56 L CA 1.675 56.538 54.840 0.039 0.000 0.749 56 L CB -0.452 41.678 42.059 0.120 0.000 0.893 56 L HN 0.362 nan 8.230 nan 0.000 0.432 57 I N -3.137 117.414 120.570 -0.031 0.000 3.334 57 I HA -0.058 4.112 4.170 0.000 0.000 0.282 57 I C 1.552 177.631 176.117 -0.063 0.000 1.313 57 I CA 1.205 62.468 61.300 -0.061 0.000 1.396 57 I CB -1.051 36.897 38.000 -0.087 0.000 1.054 57 I HN 0.423 nan 8.210 nan 0.000 0.495 58 T N -2.500 112.028 114.554 -0.044 0.000 3.069 58 T HA 0.257 4.607 4.350 0.000 0.000 0.252 58 T C 0.924 175.606 174.700 -0.030 0.000 1.053 58 T CA -0.234 61.846 62.100 -0.034 0.000 0.964 58 T CB -0.088 68.771 68.868 -0.015 0.000 1.005 58 T HN 0.435 nan 8.240 nan 0.000 0.532 59 K N 0.798 121.170 120.400 -0.047 0.000 2.934 59 K HA 0.442 4.762 4.320 0.000 0.000 0.210 59 K C 0.762 177.286 176.600 -0.126 0.000 1.122 59 K CA -0.162 56.090 56.287 -0.058 0.000 1.033 59 K CB 0.440 32.924 32.500 -0.026 0.000 0.779 59 K HN 0.208 nan 8.250 nan 0.000 0.459 60 L N 0.519 121.680 121.223 -0.103 0.000 2.141 60 L HA -0.169 4.171 4.340 0.000 0.000 0.209 60 L C 1.297 178.112 176.870 -0.092 0.000 1.094 60 L CA 1.096 55.867 54.840 -0.114 0.000 0.763 60 L CB -0.134 41.880 42.059 -0.073 0.000 0.908 60 L HN 0.285 nan 8.230 nan 0.000 0.437 61 D N -0.087 120.280 120.400 -0.056 0.000 2.264 61 D HA -0.160 4.480 4.640 0.000 0.000 0.208 61 D C 2.050 178.339 176.300 -0.019 0.000 0.966 61 D CA 0.936 54.919 54.000 -0.029 0.000 0.864 61 D CB 0.013 40.806 40.800 -0.011 0.000 0.933 61 D HN 0.491 nan 8.370 nan 0.000 0.499 62 Q N -0.216 119.564 119.800 -0.034 0.000 2.432 62 Q HA 0.116 4.456 4.340 0.000 0.000 0.205 62 Q C 0.603 176.617 176.000 0.023 0.000 0.945 62 Q CA 0.099 55.920 55.803 0.031 0.000 0.924 62 Q CB 0.580 29.383 28.738 0.108 0.000 1.016 62 Q HN 0.270 nan 8.270 nan 0.000 0.503 63 L N 1.634 122.790 121.223 -0.112 0.000 2.439 63 L HA 0.268 4.608 4.340 0.000 0.000 0.261 63 L C -2.054 174.821 176.870 0.008 0.000 1.153 63 L CA -2.182 52.600 54.840 -0.097 0.000 0.808 63 L CB -0.032 41.909 42.059 -0.197 0.000 1.126 63 L HN -0.151 nan 8.230 nan 0.000 0.460 64 P HA 0.040 nan 4.420 nan 0.000 0.269 64 P C 0.112 177.427 177.300 0.025 0.000 1.209 64 P CA -0.108 63.021 63.100 0.048 0.000 0.776 64 P CB 0.855 32.593 31.700 0.063 0.000 0.876 65 A N 3.287 126.121 122.820 0.023 0.000 1.903 65 A HA -0.245 4.075 4.320 0.000 0.000 0.219 65 A C 1.657 179.251 177.584 0.018 0.000 1.191 65 A CA 2.251 54.298 52.037 0.017 0.000 0.638 65 A CB -1.310 17.701 19.000 0.018 0.000 0.823 65 A HN 0.713 nan 8.150 nan 0.000 0.451 66 D N -1.560 118.854 120.400 0.022 0.000 2.378 66 D HA -0.076 4.564 4.640 0.000 0.000 0.227 66 D C 1.173 177.488 176.300 0.026 0.000 1.012 66 D CA 0.762 54.776 54.000 0.024 0.000 0.905 66 D CB -0.071 40.744 40.800 0.025 0.000 0.895 66 D HN 0.344 nan 8.370 nan 0.000 0.532 67 K N 0.357 120.771 120.400 0.023 0.000 2.399 67 K HA 0.084 4.404 4.320 0.000 0.000 0.196 67 K C 1.874 178.479 176.600 0.007 0.000 1.103 67 K CA -0.131 56.169 56.287 0.021 0.000 0.986 67 K CB 0.501 33.017 32.500 0.028 0.000 0.952 67 K HN 0.089 nan 8.250 nan 0.000 0.541 68 K N 1.249 121.647 120.400 -0.003 0.000 2.020 68 K HA -0.140 4.180 4.320 0.000 0.000 0.212 68 K C 1.733 178.334 176.600 0.001 0.000 1.050 68 K CA 2.122 58.399 56.287 -0.016 0.000 0.929 68 K CB 0.035 32.527 32.500 -0.014 0.000 0.714 68 K HN -0.028 nan 8.250 nan 0.000 0.443 69 T N 0.481 115.045 114.554 0.016 0.000 2.737 69 T HA -0.135 4.215 4.350 0.000 0.000 0.265 69 T C 1.748 176.474 174.700 0.043 0.000 1.038 69 T CA 1.308 63.426 62.100 0.030 0.000 1.144 69 T CB -0.299 68.591 68.868 0.035 0.000 0.866 69 T HN 0.149 nan 8.240 nan 0.000 0.434 70 V N 1.136 121.078 119.914 0.047 0.000 2.332 70 V HA -0.112 4.008 4.120 0.000 0.000 0.248 70 V C 2.201 178.337 176.094 0.069 0.000 1.055 70 V CA 1.659 63.997 62.300 0.063 0.000 1.038 70 V CB -0.474 31.384 31.823 0.059 0.000 0.651 70 V HN 0.477 nan 8.190 nan 0.000 0.450 71 L N -0.283 120.970 121.223 0.050 0.000 2.179 71 L HA -0.036 4.304 4.340 0.000 0.000 0.208 71 L C 2.726 179.617 176.870 0.035 0.000 1.096 71 L CA 1.683 56.556 54.840 0.055 0.000 0.779 71 L CB -0.582 41.493 42.059 0.027 0.000 0.922 71 L HN 0.327 nan 8.230 nan 0.000 0.443 72 R N 0.430 120.940 120.500 0.017 0.000 2.073 72 R HA -0.178 4.162 4.340 0.000 0.000 0.234 72 R C 1.992 178.298 176.300 0.010 0.000 1.134 72 R CA 1.897 57.999 56.100 0.003 0.000 0.952 72 R CB -0.101 30.203 30.300 0.007 0.000 0.850 72 R HN 0.362 nan 8.270 nan 0.000 0.433 73 N N 0.526 119.250 118.700 0.040 0.000 2.135 73 N HA -0.100 4.640 4.740 0.000 0.000 0.186 73 N C 1.256 176.758 175.510 -0.014 0.000 1.027 73 N CA 1.324 54.404 53.050 0.049 0.000 0.849 73 N CB -0.380 38.176 38.487 0.115 0.000 1.002 73 N HN 0.362 nan 8.380 nan 0.000 0.425 74 N N 0.634 119.369 118.700 0.058 0.000 2.336 74 N HA 0.072 4.812 4.740 0.000 0.000 0.177 74 N C 1.566 177.127 175.510 0.085 0.000 1.018 74 N CA 0.669 53.781 53.050 0.104 0.000 0.878 74 N CB 0.004 38.613 38.487 0.203 0.000 0.997 74 N HN 0.148 nan 8.380 nan 0.000 0.433 75 A N 1.034 123.910 122.820 0.093 0.000 1.968 75 A HA 0.080 4.400 4.320 0.000 0.000 0.217 75 A C 2.308 179.872 177.584 -0.033 0.000 1.169 75 A CA 1.653 53.745 52.037 0.092 0.000 0.638 75 A CB -0.970 18.107 19.000 0.128 0.000 0.812 75 A HN 0.328 nan 8.150 nan 0.000 0.446 76 G N -0.284 108.471 108.800 -0.076 0.000 2.421 76 G HA2 0.026 3.986 3.960 0.000 0.000 0.216 76 G HA3 0.026 3.986 3.960 0.000 0.000 0.216 76 G C 1.539 176.298 174.900 -0.235 0.000 1.171 76 G CA 1.200 46.209 45.100 -0.151 0.000 0.775 76 G HN 0.660 nan 8.290 nan 0.000 0.543 77 G N -0.030 108.570 108.800 -0.334 0.000 2.440 77 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 77 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 77 G C 1.640 176.440 174.900 -0.166 0.000 1.154 77 G CA 1.479 46.225 45.100 -0.589 0.000 0.767 77 G HN 0.551 nan 8.290 nan 0.000 0.552 78 H N 1.316 120.308 119.070 -0.130 0.000 2.326 78 H HA 0.161 4.717 4.556 0.000 0.000 0.301 78 H C 2.655 177.939 175.328 -0.074 0.000 1.081 78 H CA 1.791 57.850 56.048 0.018 0.000 1.334 78 H CB -0.528 29.236 29.762 0.005 0.000 1.385 78 H HN 0.259 nan 8.280 nan 0.000 0.504 79 A N 0.805 123.445 122.820 -0.299 0.000 1.877 79 A HA -0.215 4.105 4.320 0.000 0.000 0.216 79 A C 2.301 179.682 177.584 -0.337 0.000 1.186 79 A CA 1.747 53.565 52.037 -0.364 0.000 0.620 79 A CB -0.498 18.329 19.000 -0.288 0.000 0.822 79 A HN 0.563 nan 8.150 nan 0.000 0.443 80 N N -0.393 118.063 118.700 -0.407 0.000 2.084 80 N HA -0.150 4.590 4.740 0.000 0.000 0.190 80 N C 1.532 176.667 175.510 -0.625 0.000 1.030 80 N CA 1.881 54.530 53.050 -0.669 0.000 0.849 80 N CB -0.720 37.007 38.487 -1.266 0.000 1.012 80 N HN 0.720 nan 8.380 nan 0.000 0.423 81 H N 0.083 118.852 119.070 -0.502 0.000 2.423 81 H HA 0.152 4.708 4.556 0.000 0.000 0.297 81 H C 2.125 177.067 175.328 -0.643 0.000 1.075 81 H CA 1.230 56.886 56.048 -0.653 0.000 1.342 81 H CB -0.054 29.143 29.762 -0.941 0.000 1.395 81 H HN 0.110 nan 8.280 nan 0.000 0.530 82 S N 0.204 115.808 115.700 -0.161 0.000 2.368 82 S HA -0.125 4.345 4.470 0.000 0.000 0.225 82 S C 2.142 176.768 174.600 0.043 0.000 1.030 82 S CA 1.006 59.271 58.200 0.109 0.000 0.999 82 S CB -0.280 62.921 63.200 0.001 0.000 0.844 82 S HN 0.361 nan 8.310 nan 0.000 0.459 83 L N 0.115 121.307 121.223 -0.051 0.000 2.056 83 L HA -0.052 4.289 4.340 0.000 0.000 0.207 83 L C 2.173 179.106 176.870 0.105 0.000 1.078 83 L CA 1.355 56.207 54.840 0.021 0.000 0.749 83 L CB -0.300 41.755 42.059 -0.007 0.000 0.901 83 L HN 0.251 nan 8.230 nan 0.000 0.433 84 F N 0.186 120.037 119.950 -0.164 0.000 2.095 84 F HA -0.239 4.288 4.527 0.000 0.000 0.298 84 F C 1.914 177.759 175.800 0.075 0.000 1.104 84 F CA 1.687 59.626 58.000 -0.102 0.000 1.232 84 F CB -0.793 38.031 39.000 -0.294 0.000 0.987 84 F HN 0.139 nan 8.300 nan 0.000 0.475 85 W N 0.638 122.056 121.300 0.196 0.000 2.338 85 W HA -0.193 4.467 4.660 0.000 0.000 0.304 85 W C 2.375 178.947 176.519 0.087 0.000 1.212 85 W CA 0.974 58.378 57.345 0.098 0.000 1.264 85 W CB -0.559 28.958 29.460 0.095 0.000 1.142 85 W HN -0.128 nan 8.180 nan 0.000 0.512 86 K N -0.151 120.422 120.400 0.288 0.000 2.365 86 K HA -0.012 4.308 4.320 0.000 0.000 0.199 86 K C 2.021 178.702 176.600 0.136 0.000 1.045 86 K CA 0.986 57.387 56.287 0.189 0.000 0.962 86 K CB -0.423 32.162 32.500 0.142 0.000 0.759 86 K HN 0.203 nan 8.250 nan 0.000 0.469 87 G N 0.794 109.654 108.800 0.100 0.000 3.181 87 G HA2 0.126 4.086 3.960 0.000 0.000 0.219 87 G HA3 0.126 4.086 3.960 0.000 0.000 0.219 87 G C 0.152 175.009 174.900 -0.071 0.000 1.182 87 G CA -0.139 44.979 45.100 0.029 0.000 0.791 87 G HN 0.001 nan 8.290 nan 0.000 0.537 88 L N 0.008 121.211 121.223 -0.032 0.000 2.346 88 L HA 0.718 5.058 4.340 0.000 0.000 0.276 88 L C -0.263 176.516 176.870 -0.152 0.000 1.006 88 L CA -0.892 53.858 54.840 -0.149 0.000 0.817 88 L CB 2.424 44.403 42.059 -0.132 0.000 1.272 88 L HN -0.034 nan 8.230 nan 0.000 0.421 89 K N 2.598 122.836 120.400 -0.271 0.000 2.688 89 K HA 0.254 4.574 4.320 0.000 0.000 0.270 89 K C -1.693 174.772 176.600 -0.225 0.000 1.013 89 K CA -0.760 55.388 56.287 -0.232 0.000 0.924 89 K CB 1.730 34.175 32.500 -0.092 0.000 1.378 89 K HN 0.485 nan 8.250 nan 0.000 0.402 90 K N 0.648 120.938 120.400 -0.183 0.000 2.126 90 K HA 0.409 4.729 4.320 0.000 0.000 0.257 90 K C 0.686 177.246 176.600 -0.067 0.000 1.007 90 K CA 0.567 56.780 56.287 -0.124 0.000 0.928 90 K CB 1.080 33.543 32.500 -0.061 0.000 1.013 90 K HN 0.855 nan 8.250 nan 0.000 0.473 91 G N 0.779 109.554 108.800 -0.041 0.000 2.159 91 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 91 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 91 G C 0.262 175.173 174.900 0.018 0.000 0.977 91 G CA 0.688 45.784 45.100 -0.006 0.000 0.652 91 G HN 0.726 nan 8.290 nan 0.000 0.531 92 T N -1.420 113.154 114.554 0.034 0.000 2.881 92 T HA 0.739 5.090 4.350 0.000 0.000 0.278 92 T C 0.171 174.978 174.700 0.178 0.000 0.982 92 T CA 0.568 62.729 62.100 0.102 0.000 0.989 92 T CB 2.097 71.040 68.868 0.124 0.000 1.058 92 T HN 1.446 nan 8.240 nan 0.000 0.529 93 T N 0.100 114.751 114.554 0.161 0.000 2.921 93 T HA 0.512 4.862 4.350 0.000 0.000 0.297 93 T C -0.656 173.974 174.700 -0.116 0.000 1.013 93 T CA -1.011 61.117 62.100 0.048 0.000 0.990 93 T CB 1.228 70.085 68.868 -0.019 0.000 1.023 93 T HN 0.741 nan 8.240 nan 0.000 0.447 94 L N 3.980 124.878 121.223 -0.542 0.000 2.462 94 L HA 0.480 4.820 4.340 0.000 0.000 0.272 94 L C 0.183 176.802 176.870 -0.418 0.000 1.166 94 L CA 1.046 55.378 54.840 -0.847 0.000 0.880 94 L CB -0.359 40.824 42.059 -1.460 0.000 1.142 94 L HN 1.010 nan 8.230 nan 0.000 0.473 95 Q N 3.682 123.313 119.800 -0.283 0.000 2.869 95 Q HA 0.677 5.017 4.340 0.000 0.000 0.322 95 Q C 0.107 176.037 176.000 -0.117 0.000 0.832 95 Q CA -0.714 54.984 55.803 -0.174 0.000 0.791 95 Q CB 0.353 29.027 28.738 -0.107 0.000 1.412 95 Q HN 1.017 nan 8.270 nan 0.000 0.483 96 G N 0.893 109.649 108.800 -0.073 0.000 2.575 96 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 96 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 96 G C 0.021 174.905 174.900 -0.028 0.000 1.264 96 G CA 0.619 45.701 45.100 -0.029 0.000 0.935 96 G HN 0.773 nan 8.290 nan 0.000 0.568 97 D N -0.405 120.018 120.400 0.039 0.000 2.149 97 D HA -0.075 4.565 4.640 0.000 0.000 0.198 97 D C 2.540 178.830 176.300 -0.017 0.000 0.990 97 D CA 1.507 55.564 54.000 0.096 0.000 0.839 97 D CB -0.211 40.739 40.800 0.250 0.000 0.948 97 D HN 0.350 nan 8.370 nan 0.000 0.460 98 L N 1.287 122.436 121.223 -0.124 0.000 2.017 98 L HA -0.155 4.185 4.340 0.000 0.000 0.208 98 L C 2.079 178.705 176.870 -0.407 0.000 1.073 98 L CA 1.832 56.383 54.840 -0.482 0.000 0.745 98 L CB -0.507 41.370 42.059 -0.303 0.000 0.894 98 L HN -0.117 nan 8.230 nan 0.000 0.432 99 K N -0.780 119.440 120.400 -0.299 0.000 2.057 99 K HA -0.162 4.158 4.320 0.000 0.000 0.207 99 K C 1.978 178.452 176.600 -0.210 0.000 1.049 99 K CA 1.347 57.454 56.287 -0.299 0.000 0.931 99 K CB -0.240 32.100 32.500 -0.267 0.000 0.714 99 K HN 0.438 nan 8.250 nan 0.000 0.440 100 A N 1.051 123.782 122.820 -0.148 0.000 1.902 100 A HA -0.096 4.224 4.320 0.000 0.000 0.217 100 A C 2.340 179.870 177.584 -0.090 0.000 1.181 100 A CA 1.852 53.836 52.037 -0.089 0.000 0.623 100 A CB -0.840 18.136 19.000 -0.040 0.000 0.818 100 A HN 0.492 nan 8.150 nan 0.000 0.443 101 A N -0.211 122.528 122.820 -0.136 0.000 1.933 101 A HA -0.068 4.252 4.320 0.000 0.000 0.218 101 A C 2.128 179.636 177.584 -0.126 0.000 1.175 101 A CA 1.505 53.464 52.037 -0.130 0.000 0.628 101 A CB -0.562 18.270 19.000 -0.279 0.000 0.814 101 A HN 0.504 nan 8.150 nan 0.000 0.444 102 I N -0.497 119.969 120.570 -0.173 0.000 2.202 102 I HA -0.245 3.925 4.170 0.000 0.000 0.242 102 I C 2.458 178.623 176.117 0.079 0.000 1.091 102 I CA 1.591 62.864 61.300 -0.045 0.000 1.368 102 I CB -0.432 37.391 38.000 -0.295 0.000 1.058 102 I HN 0.422 nan 8.210 nan 0.000 0.410 103 E N 0.310 120.500 120.200 -0.017 0.000 2.153 103 E HA -0.252 4.098 4.350 0.000 0.000 0.194 103 E C 2.237 178.845 176.600 0.014 0.000 0.988 103 E CA 0.785 57.192 56.400 0.012 0.000 0.811 103 E CB -0.139 29.541 29.700 -0.033 0.000 0.746 103 E HN 0.361 nan 8.360 nan 0.000 0.466 104 R N 0.969 121.458 120.500 -0.019 0.000 2.066 104 R HA -0.143 4.197 4.340 0.000 0.000 0.232 104 R C 1.228 177.487 176.300 -0.068 0.000 1.131 104 R CA 1.701 57.782 56.100 -0.032 0.000 0.955 104 R CB 0.106 30.387 30.300 -0.031 0.000 0.851 104 R HN 0.092 nan 8.270 nan 0.000 0.432 105 D N -0.997 119.322 120.400 -0.134 0.000 2.333 105 D HA -0.048 4.592 4.640 0.000 0.000 0.208 105 D C 0.728 176.714 176.300 -0.524 0.000 0.984 105 D CA 0.825 54.617 54.000 -0.346 0.000 0.873 105 D CB 0.265 40.766 40.800 -0.498 0.000 0.935 105 D HN 0.250 nan 8.370 nan 0.000 0.521 106 F N -0.781 119.190 119.950 0.035 0.000 2.746 106 F HA 0.300 4.827 4.527 0.000 0.000 0.320 106 F C 1.927 177.758 175.800 0.051 0.000 1.097 106 F CA 0.131 58.176 58.000 0.076 0.000 1.195 106 F CB 1.031 40.120 39.000 0.150 0.000 1.056 106 F HN 0.007 nan 8.300 nan 0.000 0.562 107 G N 0.628 109.514 108.800 0.143 0.000 2.417 107 G HA2 -0.248 3.712 3.960 0.000 0.000 0.233 107 G HA3 -0.248 3.712 3.960 0.000 0.000 0.233 107 G C 0.332 175.276 174.900 0.074 0.000 1.103 107 G CA 0.311 45.464 45.100 0.087 0.000 0.647 107 G HN 0.845 nan 8.290 nan 0.000 0.512 108 S N -2.203 113.564 115.700 0.111 0.000 2.615 108 S HA 0.581 5.052 4.470 0.000 0.000 0.268 108 S C 0.614 175.253 174.600 0.065 0.000 1.146 108 S CA 0.297 58.528 58.200 0.052 0.000 0.818 108 S CB 1.390 64.602 63.200 0.020 0.000 1.111 108 S HN 1.060 nan 8.310 nan 0.000 0.465 109 V N 1.343 121.249 119.914 -0.013 0.000 2.407 109 V HA -0.134 3.986 4.120 0.000 0.000 0.248 109 V C 2.077 178.147 176.094 -0.040 0.000 1.055 109 V CA 2.264 64.546 62.300 -0.030 0.000 1.049 109 V CB -0.885 30.851 31.823 -0.145 0.000 0.662 109 V HN 0.898 nan 8.190 nan 0.000 0.455 110 D N 0.262 120.618 120.400 -0.073 0.000 2.117 110 D HA -0.138 4.502 4.640 0.000 0.000 0.197 110 D C 2.019 178.277 176.300 -0.070 0.000 0.987 110 D CA 1.147 55.083 54.000 -0.106 0.000 0.829 110 D CB -0.295 40.458 40.800 -0.077 0.000 0.961 110 D HN 0.425 nan 8.370 nan 0.000 0.460 111 N N 0.727 119.434 118.700 0.011 0.000 2.120 111 N HA -0.149 4.591 4.740 0.000 0.000 0.188 111 N C 1.805 177.326 175.510 0.019 0.000 1.024 111 N CA 0.450 53.534 53.050 0.057 0.000 0.852 111 N CB -0.654 37.922 38.487 0.148 0.000 1.003 111 N HN 0.211 nan 8.380 nan 0.000 0.424 112 F N 2.538 122.387 119.950 -0.169 0.000 2.069 112 F HA -0.141 4.386 4.527 0.000 0.000 0.298 112 F C 2.047 177.704 175.800 -0.238 0.000 1.113 112 F CA 1.516 59.209 58.000 -0.510 0.000 1.214 112 F CB -0.345 38.298 39.000 -0.594 0.000 0.978 112 F HN -0.124 nan 8.300 nan 0.000 0.474 113 K N 0.363 120.348 120.400 -0.692 0.000 2.063 113 K HA -0.152 4.168 4.320 0.000 0.000 0.208 113 K C 2.354 178.845 176.600 -0.182 0.000 1.048 113 K CA 1.334 57.219 56.287 -0.670 0.000 0.928 113 K CB -0.656 31.379 32.500 -0.775 0.000 0.713 113 K HN 0.408 nan 8.250 nan 0.000 0.442 114 A N 1.648 124.386 122.820 -0.137 0.000 1.902 114 A HA -0.181 4.139 4.320 0.000 0.000 0.217 114 A C 1.988 179.567 177.584 -0.008 0.000 1.181 114 A CA 1.398 53.417 52.037 -0.029 0.000 0.623 114 A CB -0.252 18.738 19.000 -0.017 0.000 0.818 114 A HN 0.163 nan 8.150 nan 0.000 0.443 115 E N -1.043 119.136 120.200 -0.035 0.000 2.072 115 E HA -0.148 4.202 4.350 0.000 0.000 0.191 115 E C 1.746 178.351 176.600 0.009 0.000 0.985 115 E CA 0.953 57.364 56.400 0.017 0.000 0.801 115 E CB -0.442 29.307 29.700 0.083 0.000 0.750 115 E HN 0.678 nan 8.360 nan 0.000 0.452 116 F N 2.127 121.954 119.950 -0.205 0.000 2.113 116 F HA -0.139 4.388 4.527 0.000 0.000 0.297 116 F C 2.164 177.927 175.800 -0.060 0.000 1.103 116 F CA 1.491 59.413 58.000 -0.130 0.000 1.248 116 F CB 0.076 38.938 39.000 -0.229 0.000 0.999 116 F HN -0.015 nan 8.300 nan 0.000 0.475 117 E N -0.019 120.266 120.200 0.142 0.000 2.110 117 E HA -0.274 4.076 4.350 0.000 0.000 0.193 117 E C 2.138 178.691 176.600 -0.078 0.000 0.988 117 E CA 1.314 57.742 56.400 0.045 0.000 0.804 117 E CB -0.199 29.595 29.700 0.156 0.000 0.745 117 E HN 0.380 nan 8.360 nan 0.000 0.458 118 K N 0.733 121.102 120.400 -0.053 0.000 2.057 118 K HA -0.129 4.191 4.320 0.000 0.000 0.207 118 K C 2.109 178.650 176.600 -0.098 0.000 1.049 118 K CA 1.173 57.428 56.287 -0.053 0.000 0.931 118 K CB -0.078 32.414 32.500 -0.015 0.000 0.714 118 K HN 0.072 nan 8.250 nan 0.000 0.440 119 A N 0.885 123.615 122.820 -0.149 0.000 1.898 119 A HA -0.077 4.243 4.320 0.000 0.000 0.216 119 A C 2.308 179.739 177.584 -0.256 0.000 1.181 119 A CA 1.804 53.734 52.037 -0.177 0.000 0.620 119 A CB -0.809 18.069 19.000 -0.203 0.000 0.819 119 A HN 0.468 nan 8.150 nan 0.000 0.442 120 A N -0.304 122.276 122.820 -0.401 0.000 1.930 120 A HA 0.211 4.531 4.320 0.000 0.000 0.217 120 A C 2.437 179.866 177.584 -0.257 0.000 1.175 120 A CA 1.955 53.745 52.037 -0.411 0.000 0.627 120 A CB -0.825 17.857 19.000 -0.530 0.000 0.815 120 A HN 1.005 nan 8.150 nan 0.000 0.443 121 A N 0.057 122.762 122.820 -0.191 0.000 1.970 121 A HA 0.037 4.357 4.320 0.000 0.000 0.216 121 A C 2.312 179.851 177.584 -0.075 0.000 1.170 121 A CA 1.776 53.735 52.037 -0.129 0.000 0.645 121 A CB -0.659 18.285 19.000 -0.093 0.000 0.816 121 A HN 0.909 nan 8.150 nan 0.000 0.447 122 S N -0.774 114.887 115.700 -0.066 0.000 2.562 122 S HA 0.079 4.549 4.470 0.000 0.000 0.221 122 S C 0.988 175.593 174.600 0.008 0.000 0.975 122 S CA 0.131 58.322 58.200 -0.017 0.000 0.918 122 S CB -0.284 62.905 63.200 -0.019 0.000 0.772 122 S HN 0.388 nan 8.310 nan 0.000 0.531 123 R N 1.844 122.320 120.500 -0.039 0.000 2.345 123 R HA 0.298 4.638 4.340 0.000 0.000 0.331 123 R C -0.970 175.329 176.300 -0.003 0.000 1.067 123 R CA -1.261 54.822 56.100 -0.029 0.000 0.962 123 R CB -1.404 28.838 30.300 -0.097 0.000 0.987 123 R HN 0.276 nan 8.270 nan 0.000 0.451 124 F N 5.196 125.087 119.950 -0.098 0.000 2.467 124 F HA 0.471 4.998 4.527 0.000 0.000 0.362 124 F C 1.207 176.925 175.800 -0.137 0.000 1.090 124 F CA 1.413 59.352 58.000 -0.101 0.000 1.202 124 F CB 0.626 39.581 39.000 -0.076 0.000 1.113 124 F HN 0.891 nan 8.300 nan 0.000 0.541 125 G N 3.328 111.687 108.800 -0.734 0.000 2.527 125 G HA2 -0.169 3.791 3.960 0.000 0.000 0.227 125 G HA3 -0.169 3.791 3.960 0.000 0.000 0.227 125 G C -0.792 173.788 174.900 -0.535 0.000 1.291 125 G CA -0.451 44.286 45.100 -0.606 0.000 0.904 125 G HN 0.833 nan 8.290 nan 0.000 0.577 126 S N 0.483 115.788 115.700 -0.659 0.000 2.586 126 S HA 0.789 5.259 4.470 0.000 0.000 0.274 126 S C 0.738 174.931 174.600 -0.680 0.000 1.281 126 S CA 0.848 58.413 58.200 -1.057 0.000 1.035 126 S CB 1.175 63.191 63.200 -1.974 0.000 0.962 126 S HN 2.240 nan 8.310 nan 0.000 0.512 127 G N 0.678 109.157 108.800 -0.534 0.000 2.323 127 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 127 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 127 G C -2.606 172.255 174.900 -0.065 0.000 1.278 127 G CA -0.886 44.212 45.100 -0.004 0.000 0.860 127 G HN 0.550 nan 8.290 nan 0.000 0.504 128 W N -0.397 120.835 121.300 -0.114 0.000 3.033 128 W HA 0.774 5.434 4.660 0.000 0.000 0.336 128 W C 0.029 176.218 176.519 -0.549 0.000 1.173 128 W CA -0.261 56.816 57.345 -0.446 0.000 1.185 128 W CB 2.438 31.479 29.460 -0.697 0.000 1.425 128 W HN 0.964 nan 8.180 nan 0.000 0.536 129 A N 1.553 124.047 122.820 -0.543 0.000 2.342 129 A HA 0.911 5.232 4.320 0.000 0.000 0.323 129 A C -1.921 175.402 177.584 -0.435 0.000 1.125 129 A CA -0.537 51.194 52.037 -0.511 0.000 0.785 129 A CB 0.542 19.041 19.000 -0.836 0.000 1.221 129 A HN 0.624 nan 8.150 nan 0.000 0.463 130 W N 0.874 122.253 121.300 0.132 0.000 2.962 130 W HA 0.603 5.264 4.660 0.000 0.000 0.341 130 W C -0.820 175.978 176.519 0.465 0.000 1.155 130 W CA -0.711 56.830 57.345 0.326 0.000 1.165 130 W CB 1.835 31.397 29.460 0.170 0.000 1.435 130 W HN 0.515 nan 8.180 nan 0.000 0.546 131 L N 4.148 125.818 121.223 0.745 0.000 2.294 131 L HA 0.760 5.100 4.340 0.000 0.000 0.283 131 L C -0.585 176.536 176.870 0.418 0.000 1.015 131 L CA -0.927 54.270 54.840 0.596 0.000 0.831 131 L CB 0.392 42.762 42.059 0.519 0.000 1.217 131 L HN 0.337 nan 8.230 nan 0.000 0.420 132 V N 2.894 123.021 119.914 0.355 0.000 2.919 132 V HA 0.678 4.798 4.120 0.000 0.000 0.316 132 V C -0.918 175.327 176.094 0.253 0.000 1.077 132 V CA -1.002 61.440 62.300 0.236 0.000 0.977 132 V CB 1.930 33.841 31.823 0.146 0.000 1.039 132 V HN 0.722 nan 8.190 nan 0.000 0.441 133 L N 2.698 124.078 121.223 0.261 0.000 2.276 133 L HA 0.579 4.919 4.340 0.000 0.000 0.286 133 L C -0.042 176.947 176.870 0.199 0.000 1.024 133 L CA -0.130 54.874 54.840 0.274 0.000 0.826 133 L CB 0.908 43.190 42.059 0.372 0.000 1.211 133 L HN 0.786 nan 8.230 nan 0.000 0.422 134 K N 5.099 125.586 120.400 0.146 0.000 2.356 134 K HA 0.594 4.914 4.320 0.000 0.000 0.243 134 K C 0.685 177.328 176.600 0.072 0.000 1.072 134 K CA 0.115 56.460 56.287 0.098 0.000 1.014 134 K CB 0.842 33.391 32.500 0.081 0.000 1.523 134 K HN 0.924 nan 8.250 nan 0.000 0.455 135 G N 2.850 111.685 108.800 0.059 0.000 3.031 135 G HA2 -0.317 3.643 3.960 0.000 0.000 0.289 135 G HA3 -0.317 3.643 3.960 0.000 0.000 0.289 135 G C 0.356 175.279 174.900 0.039 0.000 1.393 135 G CA 0.324 45.443 45.100 0.031 0.000 1.010 135 G HN 0.600 nan 8.290 nan 0.000 0.579 136 D N 1.527 121.953 120.400 0.044 0.000 2.474 136 D HA 0.200 4.840 4.640 0.000 0.000 0.213 136 D C 0.701 177.051 176.300 0.084 0.000 1.120 136 D CA 0.399 54.433 54.000 0.056 0.000 0.836 136 D CB 0.711 41.530 40.800 0.031 0.000 1.019 136 D HN 0.448 nan 8.370 nan 0.000 0.507 137 K N 0.788 121.230 120.400 0.070 0.000 2.203 137 K HA 0.517 4.837 4.320 0.000 0.000 0.251 137 K C -0.225 176.423 176.600 0.080 0.000 0.944 137 K CA -0.597 55.716 56.287 0.044 0.000 0.829 137 K CB 2.610 35.108 32.500 -0.004 0.000 1.125 137 K HN -0.177 nan 8.250 nan 0.000 0.430 138 L N 1.927 123.175 121.223 0.041 0.000 2.334 138 L HA 0.618 4.958 4.340 0.000 0.000 0.277 138 L C -0.209 176.737 176.870 0.128 0.000 1.075 138 L CA -0.438 54.483 54.840 0.134 0.000 0.804 138 L CB 1.472 43.633 42.059 0.171 0.000 1.174 138 L HN 0.785 nan 8.230 nan 0.000 0.438 139 A N 2.790 125.807 122.820 0.328 0.000 2.587 139 A HA 0.745 5.065 4.320 0.000 0.000 0.293 139 A C -1.346 176.555 177.584 0.528 0.000 1.087 139 A CA -0.474 51.805 52.037 0.402 0.000 0.692 139 A CB 1.890 21.023 19.000 0.222 0.000 1.291 139 A HN 0.318 nan 8.150 nan 0.000 0.407 140 V N 1.695 121.934 119.914 0.543 0.000 2.398 140 V HA 0.639 4.759 4.120 0.000 0.000 0.286 140 V C 0.023 176.297 176.094 0.300 0.000 1.026 140 V CA -0.087 62.489 62.300 0.459 0.000 0.868 140 V CB 1.037 33.110 31.823 0.417 0.000 0.982 140 V HN 1.346 nan 8.190 nan 0.000 0.443 141 V N 2.233 122.322 119.914 0.291 0.000 3.181 141 V HA 1.022 5.142 4.120 0.000 0.000 0.308 141 V C -0.459 175.794 176.094 0.265 0.000 1.214 141 V CA -0.570 61.868 62.300 0.231 0.000 1.053 141 V CB 2.239 34.191 31.823 0.215 0.000 1.069 141 V HN 0.916 nan 8.190 nan 0.000 0.441 142 S N 0.569 116.400 115.700 0.219 0.000 2.569 142 S HA 0.949 5.419 4.470 0.000 0.000 0.280 142 S C -0.420 174.341 174.600 0.269 0.000 1.111 142 S CA 0.038 58.372 58.200 0.222 0.000 0.887 142 S CB 1.996 65.220 63.200 0.040 0.000 1.095 142 S HN 2.115 nan 8.310 nan 0.000 0.476 143 T N -0.914 113.849 114.554 0.348 0.000 2.901 143 T HA 0.869 5.219 4.350 0.000 0.000 0.293 143 T C -0.110 174.738 174.700 0.247 0.000 1.084 143 T CA -0.722 61.555 62.100 0.296 0.000 1.008 143 T CB 1.210 70.301 68.868 0.372 0.000 1.170 143 T HN 1.358 nan 8.240 nan 0.000 0.509 144 A N 1.720 124.648 122.820 0.180 0.000 2.293 144 A HA 0.737 5.057 4.320 0.000 0.000 0.302 144 A C 0.887 178.602 177.584 0.218 0.000 1.119 144 A CA -0.567 51.547 52.037 0.128 0.000 0.823 144 A CB -0.366 18.673 19.000 0.064 0.000 1.097 144 A HN 1.036 nan 8.150 nan 0.000 0.491 145 N N -0.060 118.738 118.700 0.164 0.000 1.276 145 N HA -0.209 4.531 4.740 0.000 0.000 0.137 145 N C 0.154 176.170 175.510 0.843 0.000 0.642 145 N CA 1.878 55.182 53.050 0.423 0.000 0.986 145 N CB -0.622 38.040 38.487 0.292 0.000 1.277 145 N HN 0.743 nan 8.380 nan 0.000 0.495 146 Q N 1.969 122.082 119.800 0.523 0.000 2.186 146 Q HA 0.270 4.610 4.340 0.000 0.000 0.241 146 Q C -0.892 175.159 176.000 0.085 0.000 0.849 146 Q CA 0.018 55.984 55.803 0.272 0.000 1.053 146 Q CB -0.030 28.702 28.738 -0.010 0.000 1.146 146 Q HN 0.406 nan 8.270 nan 0.000 0.475 147 D N 0.826 121.315 120.400 0.149 0.000 2.362 147 D HA 0.161 4.801 4.640 0.000 0.000 0.242 147 D C -0.126 176.165 176.300 -0.016 0.000 1.132 147 D CA 0.318 54.347 54.000 0.049 0.000 0.907 147 D CB 1.192 42.038 40.800 0.078 0.000 1.195 147 D HN -0.084 nan 8.370 nan 0.000 0.429 148 S N 0.229 115.834 115.700 -0.158 0.000 2.548 148 S HA 0.465 4.935 4.470 0.000 0.000 0.286 148 S C -2.183 172.172 174.600 -0.407 0.000 1.098 148 S CA -1.666 56.290 58.200 -0.407 0.000 0.930 148 S CB 1.780 64.704 63.200 -0.459 0.000 1.070 148 S HN -0.036 nan 8.310 nan 0.000 0.480 149 P HA -0.007 nan 4.420 nan 0.000 0.219 149 P C 1.217 178.362 177.300 -0.259 0.000 1.146 149 P CA 0.897 63.760 63.100 -0.394 0.000 0.808 149 P CB 0.037 31.440 31.700 -0.495 0.000 0.779 150 L N -2.075 118.968 121.223 -0.299 0.000 2.353 150 L HA -0.091 4.249 4.340 0.000 0.000 0.220 150 L C 2.165 178.963 176.870 -0.121 0.000 1.133 150 L CA 1.137 55.874 54.840 -0.170 0.000 0.798 150 L CB -0.685 41.269 42.059 -0.176 0.000 0.922 150 L HN 0.070 nan 8.230 nan 0.000 0.445 151 M N -0.808 118.711 119.600 -0.136 0.000 2.492 151 M HA 0.133 4.613 4.480 0.000 0.000 0.262 151 M C 0.944 177.207 176.300 -0.063 0.000 1.090 151 M CA 0.615 55.861 55.300 -0.090 0.000 1.110 151 M CB -0.045 32.503 32.600 -0.087 0.000 1.407 151 M HN 0.317 nan 8.290 nan 0.000 0.470 152 G N 0.572 109.333 108.800 -0.065 0.000 2.629 152 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 152 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 152 G C -0.144 174.737 174.900 -0.030 0.000 1.232 152 G CA -0.321 44.755 45.100 -0.039 0.000 0.803 152 G HN 0.364 nan 8.290 nan 0.000 0.638 153 E N 0.055 120.246 120.200 -0.016 0.000 2.106 153 E HA 0.024 4.374 4.350 0.000 0.000 0.192 153 E C 2.863 179.462 176.600 -0.001 0.000 0.984 153 E CA 1.811 58.208 56.400 -0.005 0.000 0.806 153 E CB -0.189 29.512 29.700 0.003 0.000 0.750 153 E HN 0.997 nan 8.360 nan 0.000 0.458 154 A N 0.555 123.373 122.820 -0.003 0.000 1.978 154 A HA -0.174 4.147 4.320 0.000 0.000 0.220 154 A C 2.028 179.612 177.584 -0.000 0.000 1.170 154 A CA 1.243 53.280 52.037 -0.000 0.000 0.636 154 A CB -0.371 18.628 19.000 -0.001 0.000 0.810 154 A HN 0.285 nan 8.150 nan 0.000 0.448 155 I N -0.751 119.815 120.570 -0.006 0.000 2.512 155 I HA -0.092 4.078 4.170 0.000 0.000 0.247 155 I C 2.590 178.708 176.117 0.002 0.000 1.094 155 I CA 1.319 62.616 61.300 -0.005 0.000 1.427 155 I CB -0.124 37.867 38.000 -0.015 0.000 1.149 155 I HN 0.445 nan 8.210 nan 0.000 0.438 156 S N 0.098 115.794 115.700 -0.006 0.000 2.524 156 S HA 0.196 4.666 4.470 0.000 0.000 0.216 156 S C 1.664 176.276 174.600 0.021 0.000 0.987 156 S CA 0.489 58.692 58.200 0.006 0.000 0.909 156 S CB 0.593 63.778 63.200 -0.025 0.000 0.781 156 S HN 0.596 nan 8.310 nan 0.000 0.521 157 G N 0.527 109.336 108.800 0.014 0.000 2.159 157 G HA2 0.053 4.014 3.960 0.000 0.000 0.256 157 G HA3 0.053 4.014 3.960 0.000 0.000 0.256 157 G C 0.144 175.060 174.900 0.027 0.000 0.977 157 G CA -0.001 45.113 45.100 0.024 0.000 0.652 157 G HN 1.500 nan 8.290 nan 0.000 0.531 158 A N -1.259 121.567 122.820 0.011 0.000 2.594 158 A HA 1.071 5.391 4.320 0.000 0.000 0.291 158 A C -0.082 177.486 177.584 -0.027 0.000 1.105 158 A CA 0.594 52.636 52.037 0.008 0.000 0.694 158 A CB 1.434 20.447 19.000 0.021 0.000 1.291 158 A HN 2.042 nan 8.150 nan 0.000 0.410 159 S N -1.008 114.680 115.700 -0.020 0.000 2.625 159 S HA 0.965 5.435 4.470 0.000 0.000 0.271 159 S C -0.150 174.443 174.600 -0.012 0.000 1.161 159 S CA 0.020 58.202 58.200 -0.030 0.000 0.820 159 S CB 1.017 64.214 63.200 -0.006 0.000 1.137 159 S HN 2.879 nan 8.310 nan 0.000 0.470 160 G N -0.048 108.752 108.800 -0.000 0.000 2.392 160 G HA2 0.292 4.252 3.960 0.000 0.000 0.677 160 G HA3 0.292 4.252 3.960 0.000 0.000 0.677 160 G C -1.418 173.525 174.900 0.072 0.000 1.334 160 G CA -0.750 44.385 45.100 0.057 0.000 0.961 160 G HN 1.462 nan 8.290 nan 0.000 0.616 161 F N 2.509 122.449 119.950 -0.017 0.000 2.411 161 F HA 0.635 5.162 4.527 0.000 0.000 0.355 161 F C -1.881 173.927 175.800 0.014 0.000 1.117 161 F CA -2.615 55.371 58.000 -0.022 0.000 1.139 161 F CB 1.520 40.526 39.000 0.010 0.000 1.120 161 F HN 0.239 nan 8.300 nan 0.000 0.493 162 P HA 0.054 nan 4.420 nan 0.000 0.271 162 P C 0.427 177.478 177.300 -0.416 0.000 1.233 162 P CA 0.086 62.952 63.100 -0.391 0.000 0.764 162 P CB 0.656 32.084 31.700 -0.454 0.000 0.825 163 I N 2.967 123.523 120.570 -0.023 0.000 2.628 163 I HA 0.153 4.323 4.170 0.000 0.000 0.255 163 I C 1.020 177.218 176.117 0.135 0.000 1.119 163 I CA 1.293 62.640 61.300 0.079 0.000 1.448 163 I CB -0.675 37.453 38.000 0.214 0.000 1.133 163 I HN 0.387 nan 8.210 nan 0.000 0.438 164 M N -1.398 118.344 119.600 0.238 0.000 2.643 164 M HA 0.715 5.195 4.480 0.000 0.000 0.276 164 M C -0.781 175.765 176.300 0.410 0.000 1.200 164 M CA -0.428 55.029 55.300 0.262 0.000 0.863 164 M CB 1.827 34.516 32.600 0.150 0.000 1.711 164 M HN -0.116 nan 8.290 nan 0.000 0.492 165 G N 0.790 109.799 108.800 0.347 0.000 2.690 165 G HA2 0.749 4.709 3.960 0.000 0.000 0.291 165 G HA3 0.749 4.709 3.960 0.000 0.000 0.291 165 G C -2.707 172.242 174.900 0.081 0.000 1.403 165 G CA -0.901 44.269 45.100 0.117 0.000 0.864 165 G HN 1.037 nan 8.290 nan 0.000 0.480 166 L N 0.765 121.857 121.223 -0.217 0.000 2.356 166 L HA 0.618 4.958 4.340 0.000 0.000 0.277 166 L C -0.960 175.417 176.870 -0.822 0.000 0.996 166 L CA -0.852 53.664 54.840 -0.540 0.000 0.822 166 L CB 1.977 43.530 42.059 -0.844 0.000 1.256 166 L HN 0.465 nan 8.230 nan 0.000 0.413 167 D N 3.321 122.911 120.400 -1.350 0.000 2.339 167 D HA 0.189 4.829 4.640 0.000 0.000 0.256 167 D C 0.566 176.341 176.300 -0.875 0.000 1.214 167 D CA 0.044 52.870 54.000 -1.957 0.000 0.877 167 D CB 1.231 40.710 40.800 -2.202 0.000 1.111 167 D HN 0.408 nan 8.370 nan 0.000 0.478 168 V N 1.560 121.049 119.914 -0.709 0.000 3.121 168 V HA 0.380 4.500 4.120 0.000 0.000 0.344 168 V C 0.226 176.193 176.094 -0.211 0.000 1.390 168 V CA -1.017 61.112 62.300 -0.285 0.000 1.177 168 V CB -1.156 30.506 31.823 -0.268 0.000 1.163 168 V HN 0.265 nan 8.190 nan 0.000 0.484 169 W N 1.535 122.426 121.300 -0.683 0.000 2.158 169 W HA 0.350 5.010 4.660 0.000 0.000 0.339 169 W C 1.576 177.590 176.519 -0.842 0.000 1.294 169 W CA -0.005 56.910 57.345 -0.717 0.000 1.231 169 W CB 0.468 29.326 29.460 -1.003 0.000 1.143 169 W HN 0.242 nan 8.180 nan 0.000 0.571 170 E N 0.409 120.244 120.200 -0.607 0.000 2.153 170 E HA -0.274 4.076 4.350 0.000 0.000 0.194 170 E C 1.942 178.075 176.600 -0.778 0.000 0.988 170 E CA 1.545 57.385 56.400 -0.933 0.000 0.811 170 E CB -0.270 29.062 29.700 -0.615 0.000 0.746 170 E HN 0.635 nan 8.360 nan 0.000 0.466 171 H N -0.660 118.185 119.070 -0.375 0.000 2.518 171 H HA 0.113 4.669 4.556 0.000 0.000 0.289 171 H C 1.714 176.771 175.328 -0.451 0.000 1.051 171 H CA 0.801 56.657 56.048 -0.320 0.000 1.280 171 H CB 0.023 29.669 29.762 -0.193 0.000 1.380 171 H HN 0.117 nan 8.280 nan 0.000 0.566 172 A N 0.835 123.319 122.820 -0.561 0.000 2.169 172 A HA -0.017 4.303 4.320 0.000 0.000 0.212 172 A C 1.233 178.529 177.584 -0.481 0.000 1.153 172 A CA 0.686 52.431 52.037 -0.487 0.000 0.756 172 A CB -0.461 18.255 19.000 -0.473 0.000 0.813 172 A HN 0.747 nan 8.150 nan 0.000 0.471 173 Y N -7.275 112.709 120.300 -0.526 0.000 2.795 173 Y HA 0.361 4.911 4.550 0.000 0.000 0.274 173 Y C 1.215 177.081 175.900 -0.057 0.000 1.035 173 Y CA -0.836 56.996 58.100 -0.447 0.000 1.252 173 Y CB -0.474 37.269 38.460 -1.196 0.000 1.399 173 Y HN 0.001 nan 8.280 nan 0.000 0.579 174 Y N 1.719 121.789 120.300 -0.383 0.000 2.181 174 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 174 Y C 2.046 177.921 175.900 -0.042 0.000 1.146 174 Y CA 2.164 60.153 58.100 -0.184 0.000 1.164 174 Y CB -0.170 38.122 38.460 -0.279 0.000 0.982 174 Y HN 0.226 nan 8.280 nan 0.000 0.515 175 L N -0.090 121.157 121.223 0.040 0.000 2.042 175 L HA -0.282 4.058 4.340 0.000 0.000 0.210 175 L C 2.499 179.322 176.870 -0.079 0.000 1.076 175 L CA 2.126 56.964 54.840 -0.005 0.000 0.749 175 L CB -0.464 41.606 42.059 0.018 0.000 0.893 175 L HN 0.158 nan 8.230 nan 0.000 0.432 176 K N -0.489 119.864 120.400 -0.078 0.000 2.214 176 K HA 0.001 4.321 4.320 0.000 0.000 0.201 176 K C 1.685 178.046 176.600 -0.399 0.000 1.049 176 K CA 0.615 56.739 56.287 -0.271 0.000 0.978 176 K CB 0.201 32.462 32.500 -0.399 0.000 0.842 176 K HN 0.104 nan 8.250 nan 0.000 0.474 177 F N 1.457 121.392 119.950 -0.024 0.000 2.695 177 F HA 0.203 4.730 4.527 0.000 0.000 0.303 177 F C 0.745 176.473 175.800 -0.120 0.000 1.091 177 F CA -0.483 57.507 58.000 -0.017 0.000 1.300 177 F CB 0.272 39.309 39.000 0.061 0.000 1.071 177 F HN 0.012 nan 8.300 nan 0.000 0.578 178 Q N 0.850 120.527 119.800 -0.205 0.000 1.802 178 Q HA -0.348 3.992 4.340 0.000 0.000 0.387 178 Q C 1.490 177.291 176.000 -0.332 0.000 0.822 178 Q CA 1.996 57.357 55.803 -0.737 0.000 0.840 178 Q CB -1.282 27.188 28.738 -0.447 0.000 3.553 178 Q HN 0.441 nan 8.270 nan 0.000 0.735 179 N N 0.860 119.494 118.700 -0.110 0.000 2.467 179 N HA -0.064 4.676 4.740 0.000 0.000 0.184 179 N C -0.283 175.293 175.510 0.110 0.000 1.106 179 N CA 0.596 53.730 53.050 0.142 0.000 0.892 179 N CB 0.013 38.569 38.487 0.115 0.000 0.969 179 N HN 0.341 nan 8.380 nan 0.000 0.454 180 R N 1.585 122.132 120.500 0.078 0.000 3.710 180 R HA 0.160 4.500 4.340 0.000 0.000 0.201 180 R C 1.242 177.480 176.300 -0.102 0.000 1.641 180 R CA -0.220 55.902 56.100 0.035 0.000 1.390 180 R CB 0.190 30.549 30.300 0.099 0.000 1.341 180 R HN 0.241 nan 8.270 nan 0.000 0.728 181 R N 1.928 122.271 120.500 -0.262 0.000 2.105 181 R HA -0.097 4.243 4.340 0.000 0.000 0.239 181 R C -0.868 175.220 176.300 -0.354 0.000 1.135 181 R CA 1.270 57.005 56.100 -0.608 0.000 0.967 181 R CB -0.512 29.453 30.300 -0.559 0.000 0.861 181 R HN 0.256 nan 8.270 nan 0.000 0.442 182 P HA -0.138 nan 4.420 nan 0.000 0.215 182 P C 0.372 177.606 177.300 -0.109 0.000 1.153 182 P CA 1.397 64.423 63.100 -0.123 0.000 0.853 182 P CB -0.049 31.619 31.700 -0.053 0.000 0.788 183 D N -1.927 118.432 120.400 -0.067 0.000 2.144 183 D HA -0.190 4.450 4.640 0.000 0.000 0.199 183 D C 1.872 178.044 176.300 -0.213 0.000 0.984 183 D CA 1.123 55.133 54.000 0.017 0.000 0.834 183 D CB -0.922 40.033 40.800 0.259 0.000 0.955 183 D HN 0.213 nan 8.370 nan 0.000 0.465 184 Y N 1.668 121.484 120.300 -0.807 0.000 2.145 184 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 184 Y C 2.163 177.760 175.900 -0.505 0.000 1.145 184 Y CA 1.166 58.526 58.100 -1.234 0.000 1.148 184 Y CB -0.546 37.145 38.460 -1.282 0.000 0.981 184 Y HN -0.108 nan 8.280 nan 0.000 0.507 185 I N 0.356 120.597 120.570 -0.548 0.000 2.264 185 I HA -0.335 3.835 4.170 0.000 0.000 0.248 185 I C 2.329 178.227 176.117 -0.365 0.000 1.111 185 I CA 1.683 62.673 61.300 -0.517 0.000 1.382 185 I CB -0.421 37.381 38.000 -0.329 0.000 1.060 185 I HN 0.202 nan 8.210 nan 0.000 0.418 186 K N 0.402 120.710 120.400 -0.154 0.000 2.057 186 K HA -0.156 4.164 4.320 0.000 0.000 0.206 186 K C 2.048 178.669 176.600 0.035 0.000 1.050 186 K CA 1.064 57.380 56.287 0.048 0.000 0.935 186 K CB -0.118 32.450 32.500 0.113 0.000 0.715 186 K HN 0.211 nan 8.250 nan 0.000 0.439 187 E N 0.504 120.716 120.200 0.019 0.000 2.153 187 E HA -0.178 4.172 4.350 0.000 0.000 0.194 187 E C 1.740 178.278 176.600 -0.102 0.000 0.988 187 E CA 0.731 57.189 56.400 0.096 0.000 0.811 187 E CB -0.233 29.692 29.700 0.374 0.000 0.746 187 E HN 0.244 nan 8.360 nan 0.000 0.466 188 F N 0.248 119.973 119.950 -0.375 0.000 2.154 188 F HA -0.220 4.307 4.527 0.000 0.000 0.301 188 F C 1.756 177.245 175.800 -0.519 0.000 1.087 188 F CA 1.407 59.083 58.000 -0.540 0.000 1.274 188 F CB -0.651 37.933 39.000 -0.693 0.000 1.009 188 F HN 0.029 nan 8.300 nan 0.000 0.485 189 W N 0.586 121.662 121.300 -0.374 0.000 2.421 189 W HA -0.190 4.471 4.660 0.000 0.000 0.270 189 W C 2.021 178.273 176.519 -0.445 0.000 1.233 189 W CA 0.610 57.700 57.345 -0.426 0.000 1.226 189 W CB -0.496 28.865 29.460 -0.165 0.000 1.121 189 W HN -0.019 nan 8.180 nan 0.000 0.579 190 N N 0.032 118.540 118.700 -0.319 0.000 2.446 190 N HA -0.071 4.669 4.740 0.000 0.000 0.179 190 N C 1.438 176.593 175.510 -0.591 0.000 1.054 190 N CA 1.572 54.312 53.050 -0.516 0.000 0.905 190 N CB 0.063 37.931 38.487 -1.031 0.000 0.973 190 N HN 0.231 nan 8.380 nan 0.000 0.448 191 V N -2.565 116.945 119.914 -0.673 0.000 3.477 191 V HA 0.285 4.405 4.120 0.000 0.000 0.297 191 V C 0.705 176.401 176.094 -0.663 0.000 1.433 191 V CA -0.465 61.458 62.300 -0.629 0.000 1.052 191 V CB -0.020 31.355 31.823 -0.746 0.000 0.895 191 V HN -0.123 nan 8.190 nan 0.000 0.438 192 V N 3.065 122.438 119.914 -0.902 0.000 2.529 192 V HA 0.320 4.441 4.120 0.000 0.000 0.292 192 V C 0.426 176.025 176.094 -0.824 0.000 1.028 192 V CA 0.227 61.902 62.300 -1.042 0.000 1.074 192 V CB 0.789 31.697 31.823 -1.525 0.000 0.958 192 V HN 0.643 nan 8.190 nan 0.000 0.481 193 N N 6.527 124.906 118.700 -0.535 0.000 2.508 193 N HA 0.129 4.869 4.740 0.000 0.000 0.253 193 N C 0.494 175.857 175.510 -0.246 0.000 1.145 193 N CA 0.056 52.926 53.050 -0.300 0.000 0.973 193 N CB 0.075 38.489 38.487 -0.120 0.000 1.305 193 N HN 0.870 nan 8.380 nan 0.000 0.506 194 W N 1.672 122.941 121.300 -0.051 0.000 2.425 194 W HA -0.075 4.585 4.660 0.000 0.000 0.277 194 W C 1.485 178.003 176.519 -0.002 0.000 1.231 194 W CA -0.158 57.167 57.345 -0.032 0.000 1.248 194 W CB 0.356 29.785 29.460 -0.051 0.000 1.117 194 W HN 0.427 nan 8.180 nan 0.000 0.568 195 D N 0.249 120.768 120.400 0.198 0.000 2.097 195 D HA -0.203 4.437 4.640 0.000 0.000 0.195 195 D C 1.798 178.178 176.300 0.134 0.000 0.989 195 D CA 1.589 55.676 54.000 0.144 0.000 0.827 195 D CB -0.566 40.293 40.800 0.098 0.000 0.966 195 D HN 0.153 nan 8.370 nan 0.000 0.456 196 E N 1.041 121.303 120.200 0.104 0.000 2.106 196 E HA -0.071 4.279 4.350 0.000 0.000 0.192 196 E C 1.901 178.583 176.600 0.137 0.000 0.984 196 E CA 1.287 57.750 56.400 0.104 0.000 0.806 196 E CB -0.314 29.431 29.700 0.076 0.000 0.750 196 E HN 0.158 nan 8.360 nan 0.000 0.458 197 A N 0.776 123.684 122.820 0.146 0.000 1.902 197 A HA -0.077 4.243 4.320 0.000 0.000 0.217 197 A C 2.443 180.182 177.584 0.258 0.000 1.181 197 A CA 2.155 54.312 52.037 0.200 0.000 0.623 197 A CB -1.045 18.105 19.000 0.251 0.000 0.818 197 A HN 0.377 nan 8.150 nan 0.000 0.443 198 A N -0.139 122.830 122.820 0.249 0.000 1.902 198 A HA 0.155 4.475 4.320 0.000 0.000 0.217 198 A C 2.524 180.263 177.584 0.257 0.000 1.181 198 A CA 2.142 54.330 52.037 0.250 0.000 0.623 198 A CB -1.074 18.037 19.000 0.185 0.000 0.818 198 A HN 1.085 nan 8.150 nan 0.000 0.443 199 A N -0.089 122.848 122.820 0.196 0.000 1.883 199 A HA -0.202 4.118 4.320 0.000 0.000 0.217 199 A C 2.255 179.955 177.584 0.193 0.000 1.186 199 A CA 1.675 53.810 52.037 0.163 0.000 0.624 199 A CB -0.488 18.590 19.000 0.130 0.000 0.822 199 A HN 0.566 nan 8.150 nan 0.000 0.444 200 R N -2.154 118.491 120.500 0.240 0.000 2.092 200 R HA -0.069 4.271 4.340 0.000 0.000 0.231 200 R C 1.983 178.526 176.300 0.405 0.000 1.119 200 R CA 1.399 57.694 56.100 0.326 0.000 0.970 200 R CB -0.452 30.011 30.300 0.271 0.000 0.864 200 R HN 0.585 nan 8.270 nan 0.000 0.440 201 F N 1.557 121.633 119.950 0.210 0.000 2.171 201 F HA -0.096 4.431 4.527 0.000 0.000 0.300 201 F C 2.190 178.063 175.800 0.122 0.000 1.090 201 F CA 1.144 59.252 58.000 0.180 0.000 1.293 201 F CB -0.338 38.741 39.000 0.131 0.000 1.013 201 F HN -0.041 nan 8.300 nan 0.000 0.486 202 A N 0.237 123.075 122.820 0.030 0.000 1.930 202 A HA 0.033 4.353 4.320 0.000 0.000 0.217 202 A C 2.412 179.927 177.584 -0.114 0.000 1.175 202 A CA 1.588 53.566 52.037 -0.098 0.000 0.627 202 A CB -1.467 17.549 19.000 0.027 0.000 0.815 202 A HN 0.463 nan 8.150 nan 0.000 0.443 203 A N -1.237 121.568 122.820 -0.026 0.000 1.898 203 A HA 0.002 4.323 4.320 0.000 0.000 0.216 203 A C 1.482 178.956 177.584 -0.183 0.000 1.181 203 A CA 1.748 53.750 52.037 -0.059 0.000 0.620 203 A CB -0.353 18.662 19.000 0.024 0.000 0.819 203 A HN 0.520 nan 8.150 nan 0.000 0.442 204 K N -2.802 117.476 120.400 -0.204 0.000 3.495 204 K HA -0.234 4.086 4.320 0.000 0.000 0.315 204 K C -0.366 175.684 176.600 -0.916 0.000 1.301 204 K CA 1.830 57.873 56.287 -0.406 0.000 0.985 204 K CB -1.015 31.306 32.500 -0.298 0.000 1.244 204 K HN 0.527 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.865 120.400 -0.892 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.793 56.287 -0.824 0.000 0.838 205 K CB 0.000 32.287 32.500 -0.356 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543