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 2zvu_1_A DATA FIRST_RESID 11 DATA SEQUENCE QDLSEALKEA TKEVHIRAEN SEFMRNFQKG QVSREGFKLV MASLYHIYTA DATA SEQUENCE LEEEIERNKQ NPVYAPLYFP EELHRRAALE QDMAFWYGPH WQEAIPYTPA DATA SEQUENCE TQHYVKRLHE VGGTHPELLV AHAYTRYLGD LSGGQVLKKI AQKAMALPSS DATA SEQUENCE GEGLAFFTFP SIDNPTKFKQ LYRARMNTLE MTPEVKHRVT EEAKTAFLLN DATA SEQUENCE IELFEELQAL LT 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 11 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 11 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 12 D N 2.407 122.785 120.400 -0.037 0.000 2.472 12 D HA -0.020 4.618 4.640 -0.003 0.000 0.237 12 D C 1.059 177.329 176.300 -0.049 0.000 1.141 12 D CA 0.168 54.145 54.000 -0.037 0.000 0.875 12 D CB 1.006 41.788 40.800 -0.029 0.000 1.192 12 D HN 0.520 nan 8.370 nan 0.000 0.450 13 L N 3.068 124.259 121.223 -0.054 0.000 2.042 13 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 13 L C 2.189 179.004 176.870 -0.093 0.000 1.076 13 L CA 2.124 56.920 54.840 -0.073 0.000 0.749 13 L CB -0.807 41.212 42.059 -0.068 0.000 0.893 13 L HN 0.529 nan 8.230 nan 0.000 0.432 14 S N -1.509 114.156 115.700 -0.057 0.000 2.368 14 S HA -0.243 4.226 4.470 -0.003 0.000 0.225 14 S C 1.905 176.491 174.600 -0.023 0.000 1.030 14 S CA 1.418 59.602 58.200 -0.027 0.000 0.999 14 S CB -0.690 62.527 63.200 0.028 0.000 0.844 14 S HN 0.638 nan 8.310 nan 0.000 0.459 15 E N 1.448 121.633 120.200 -0.025 0.000 2.072 15 E HA 0.100 4.448 4.350 -0.003 0.000 0.190 15 E C 2.439 179.015 176.600 -0.041 0.000 0.982 15 E CA 0.814 57.201 56.400 -0.021 0.000 0.803 15 E CB -0.411 29.277 29.700 -0.021 0.000 0.755 15 E HN 0.671 nan 8.360 nan 0.000 0.453 16 A N 0.930 123.711 122.820 -0.065 0.000 1.908 16 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 16 A C 2.142 179.669 177.584 -0.095 0.000 1.181 16 A CA 1.140 53.128 52.037 -0.081 0.000 0.627 16 A CB -0.662 18.280 19.000 -0.096 0.000 0.818 16 A HN 0.185 nan 8.150 nan 0.000 0.445 17 L N -0.939 120.194 121.223 -0.151 0.000 2.056 17 L HA -0.175 4.164 4.340 -0.003 0.000 0.207 17 L C 2.686 179.523 176.870 -0.056 0.000 1.078 17 L CA 1.766 56.466 54.840 -0.232 0.000 0.749 17 L CB -0.342 41.315 42.059 -0.669 0.000 0.901 17 L HN 0.441 nan 8.230 nan 0.000 0.433 18 K N 0.262 120.673 120.400 0.018 0.000 2.025 18 K HA -0.256 4.062 4.320 -0.003 0.000 0.207 18 K C 2.035 178.647 176.600 0.020 0.000 1.049 18 K CA 1.717 58.060 56.287 0.093 0.000 0.933 18 K CB 0.000 32.548 32.500 0.080 0.000 0.714 18 K HN 0.238 nan 8.250 nan 0.000 0.438 19 E N -0.126 120.069 120.200 -0.009 0.000 2.085 19 E HA -0.202 4.147 4.350 -0.003 0.000 0.194 19 E C 1.628 178.209 176.600 -0.032 0.000 0.994 19 E CA 1.261 57.647 56.400 -0.023 0.000 0.801 19 E CB -0.096 29.586 29.700 -0.030 0.000 0.743 19 E HN 0.406 nan 8.360 nan 0.000 0.453 20 A N -0.075 122.724 122.820 -0.035 0.000 2.066 20 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 20 A C 2.182 179.733 177.584 -0.055 0.000 1.157 20 A CA 1.745 53.760 52.037 -0.037 0.000 0.670 20 A CB -0.346 18.634 19.000 -0.033 0.000 0.804 20 A HN 0.450 nan 8.150 nan 0.000 0.453 21 T N -2.625 111.889 114.554 -0.068 0.000 3.044 21 T HA 0.106 4.455 4.350 -0.003 0.000 0.260 21 T C 1.487 176.033 174.700 -0.257 0.000 1.019 21 T CA 0.499 62.467 62.100 -0.220 0.000 0.921 21 T CB -0.116 68.646 68.868 -0.177 0.000 1.053 21 T HN 0.635 nan 8.240 nan 0.000 0.533 22 K N 1.814 122.147 120.400 -0.113 0.000 2.152 22 K HA -0.143 4.176 4.320 -0.003 0.000 0.206 22 K C 1.763 178.333 176.600 -0.050 0.000 1.048 22 K CA 1.705 57.950 56.287 -0.071 0.000 0.933 22 K CB -0.255 32.220 32.500 -0.042 0.000 0.721 22 K HN 0.439 nan 8.250 nan 0.000 0.447 23 E N 0.955 121.112 120.200 -0.072 0.000 2.033 23 E HA -0.101 4.247 4.350 -0.003 0.000 0.189 23 E C 2.149 178.707 176.600 -0.070 0.000 0.979 23 E CA 0.943 57.314 56.400 -0.049 0.000 0.802 23 E CB -0.120 29.556 29.700 -0.039 0.000 0.763 23 E HN 0.145 nan 8.360 nan 0.000 0.449 24 V N 2.021 121.850 119.914 -0.142 0.000 2.594 24 V HA -0.245 3.873 4.120 -0.003 0.000 0.253 24 V C 2.280 178.249 176.094 -0.207 0.000 1.069 24 V CA 1.849 64.053 62.300 -0.161 0.000 1.082 24 V CB -0.517 31.203 31.823 -0.170 0.000 0.680 24 V HN 0.423 nan 8.190 nan 0.000 0.469 25 H N -0.030 118.791 119.070 -0.414 0.000 2.353 25 H HA -0.123 4.432 4.556 -0.002 0.000 0.300 25 H C 2.251 177.575 175.328 -0.006 0.000 1.090 25 H CA 2.439 58.358 56.048 -0.214 0.000 1.327 25 H CB -0.043 29.605 29.762 -0.189 0.000 1.383 25 H HN 0.480 nan 8.280 nan 0.000 0.508 26 I N 0.691 121.302 120.570 0.068 0.000 2.194 26 I HA -0.316 3.852 4.170 -0.003 0.000 0.246 26 I C 2.855 178.970 176.117 -0.003 0.000 1.093 26 I CA 1.361 62.692 61.300 0.051 0.000 1.355 26 I CB -0.212 37.820 38.000 0.054 0.000 1.046 26 I HN 0.253 nan 8.210 nan 0.000 0.413 27 R N 0.552 121.049 120.500 -0.005 0.000 2.092 27 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 27 R C 2.430 178.748 176.300 0.030 0.000 1.119 27 R CA 1.383 57.493 56.100 0.016 0.000 0.970 27 R CB -0.447 29.867 30.300 0.024 0.000 0.864 27 R HN 0.367 nan 8.270 nan 0.000 0.440 28 A N 2.234 125.070 122.820 0.026 0.000 1.873 28 A HA -0.202 4.116 4.320 -0.003 0.000 0.215 28 A C 2.018 179.592 177.584 -0.018 0.000 1.186 28 A CA 1.577 53.659 52.037 0.076 0.000 0.616 28 A CB -0.436 18.687 19.000 0.206 0.000 0.823 28 A HN 0.538 nan 8.150 nan 0.000 0.442 29 E N -0.755 119.361 120.200 -0.140 0.000 2.409 29 E HA -0.089 4.259 4.350 -0.003 0.000 0.198 29 E C 0.435 177.013 176.600 -0.038 0.000 1.024 29 E CA 0.964 57.295 56.400 -0.114 0.000 0.861 29 E CB -0.227 29.394 29.700 -0.131 0.000 0.788 29 E HN 0.515 nan 8.360 nan 0.000 0.521 30 N N 1.414 120.108 118.700 -0.011 0.000 2.234 30 N HA 0.021 4.759 4.740 -0.003 0.000 0.227 30 N C -0.314 175.216 175.510 0.033 0.000 1.151 30 N CA 0.285 53.343 53.050 0.013 0.000 0.865 30 N CB 1.088 39.586 38.487 0.019 0.000 1.066 30 N HN 0.188 nan 8.380 nan 0.000 0.515 31 S N 0.005 115.733 115.700 0.047 0.000 2.573 31 S HA 0.028 4.496 4.470 -0.003 0.000 0.277 31 S C 1.307 175.962 174.600 0.091 0.000 1.346 31 S CA -0.299 57.956 58.200 0.091 0.000 1.034 31 S CB 1.859 65.149 63.200 0.150 0.000 0.879 31 S HN 0.263 nan 8.310 nan 0.000 0.528 32 E N 1.156 121.425 120.200 0.114 0.000 2.058 32 E HA -0.209 4.140 4.350 -0.003 0.000 0.194 32 E C 1.535 178.206 176.600 0.119 0.000 0.997 32 E CA 1.396 57.857 56.400 0.101 0.000 0.801 32 E CB -0.221 29.544 29.700 0.109 0.000 0.746 32 E HN 0.830 nan 8.360 nan 0.000 0.450 33 F N 0.651 120.631 119.950 0.051 0.000 2.095 33 F HA -0.262 4.263 4.527 -0.003 0.000 0.298 33 F C 2.203 178.011 175.800 0.014 0.000 1.104 33 F CA 1.526 59.556 58.000 0.051 0.000 1.232 33 F CB -0.037 39.014 39.000 0.085 0.000 0.987 33 F HN 0.098 nan 8.300 nan 0.000 0.475 34 M N -0.173 119.464 119.600 0.063 0.000 2.200 34 M HA -0.095 4.383 4.480 -0.003 0.000 0.265 34 M C 2.204 178.499 176.300 -0.008 0.000 1.066 34 M CA 1.338 56.614 55.300 -0.040 0.000 1.127 34 M CB -1.181 31.345 32.600 -0.123 0.000 1.379 34 M HN 0.148 nan 8.290 nan 0.000 0.420 35 R N 0.301 120.799 120.500 -0.003 0.000 2.083 35 R HA -0.169 4.170 4.340 -0.003 0.000 0.237 35 R C 1.922 178.206 176.300 -0.027 0.000 1.137 35 R CA 1.516 57.614 56.100 -0.002 0.000 0.951 35 R CB -0.548 29.755 30.300 0.006 0.000 0.851 35 R HN 0.405 nan 8.270 nan 0.000 0.434 36 N N 0.455 119.112 118.700 -0.073 0.000 2.104 36 N HA -0.180 4.558 4.740 -0.003 0.000 0.190 36 N C 1.481 176.894 175.510 -0.161 0.000 1.024 36 N CA 1.117 54.087 53.050 -0.134 0.000 0.853 36 N CB -0.496 37.869 38.487 -0.203 0.000 1.008 36 N HN 0.089 nan 8.380 nan 0.000 0.424 37 F N 1.817 121.567 119.950 -0.333 0.000 2.046 37 F HA -0.216 4.310 4.527 -0.002 0.000 0.297 37 F C 2.361 178.070 175.800 -0.152 0.000 1.123 37 F CA 1.681 59.522 58.000 -0.265 0.000 1.199 37 F CB -0.437 38.417 39.000 -0.244 0.000 0.972 37 F HN 0.083 nan 8.300 nan 0.000 0.474 38 Q N -0.107 119.811 119.800 0.197 0.000 2.226 38 Q HA -0.183 4.156 4.340 -0.003 0.000 0.204 38 Q C 2.358 178.371 176.000 0.021 0.000 0.975 38 Q CA 2.164 58.042 55.803 0.125 0.000 0.866 38 Q CB -0.308 28.477 28.738 0.079 0.000 0.915 38 Q HN 0.515 nan 8.270 nan 0.000 0.440 39 K N -0.018 120.368 120.400 -0.023 0.000 2.116 39 K HA 0.100 4.418 4.320 -0.003 0.000 0.203 39 K C 1.405 177.951 176.600 -0.090 0.000 1.052 39 K CA 1.317 57.575 56.287 -0.050 0.000 0.952 39 K CB -0.515 31.955 32.500 -0.050 0.000 0.729 39 K HN 0.443 nan 8.250 nan 0.000 0.446 40 G N -0.700 108.009 108.800 -0.152 0.000 2.151 40 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.140 40 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.140 40 G C 0.649 175.413 174.900 -0.226 0.000 1.020 40 G CA 0.327 45.296 45.100 -0.219 0.000 0.688 40 G HN 0.378 nan 8.290 nan 0.000 0.500 41 Q N -0.221 119.451 119.800 -0.213 0.000 2.403 41 Q HA 0.401 4.740 4.340 -0.003 0.000 0.203 41 Q C 1.074 176.954 176.000 -0.200 0.000 0.932 41 Q CA 0.339 56.038 55.803 -0.172 0.000 0.945 41 Q CB 0.802 29.463 28.738 -0.128 0.000 1.045 41 Q HN 0.448 nan 8.270 nan 0.000 0.511 42 V N 1.323 121.056 119.914 -0.301 0.000 2.432 42 V HA 0.288 4.407 4.120 -0.003 0.000 0.275 42 V C 0.335 176.309 176.094 -0.201 0.000 1.043 42 V CA -0.500 61.642 62.300 -0.263 0.000 0.925 42 V CB 1.304 32.917 31.823 -0.349 0.000 0.985 42 V HN 0.255 nan 8.190 nan 0.000 0.466 43 S N 5.415 121.059 115.700 -0.093 0.000 2.713 43 S HA 0.356 4.824 4.470 -0.003 0.000 0.277 43 S C 1.293 175.875 174.600 -0.030 0.000 1.168 43 S CA -0.220 57.944 58.200 -0.061 0.000 0.994 43 S CB 1.007 64.192 63.200 -0.024 0.000 1.054 43 S HN 0.724 nan 8.310 nan 0.000 0.555 44 R N 0.456 120.947 120.500 -0.015 0.000 2.119 44 R HA -0.217 4.121 4.340 -0.003 0.000 0.246 44 R C 2.131 178.404 176.300 -0.045 0.000 1.146 44 R CA 2.200 58.288 56.100 -0.020 0.000 0.962 44 R CB -0.631 29.738 30.300 0.115 0.000 0.863 44 R HN 0.909 nan 8.270 nan 0.000 0.442 45 E N -0.969 119.234 120.200 0.005 0.000 2.051 45 E HA -0.135 4.214 4.350 -0.003 0.000 0.192 45 E C 1.894 178.532 176.600 0.064 0.000 0.991 45 E CA 1.310 57.722 56.400 0.020 0.000 0.799 45 E CB -0.329 29.396 29.700 0.041 0.000 0.748 45 E HN 0.572 nan 8.360 nan 0.000 0.449 46 G N 0.293 109.164 108.800 0.119 0.000 2.418 46 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.217 46 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.217 46 G C 1.359 176.429 174.900 0.283 0.000 1.158 46 G CA 0.653 45.904 45.100 0.252 0.000 0.771 46 G HN 0.330 nan 8.290 nan 0.000 0.545 47 F N 1.446 121.396 119.950 0.001 0.000 2.146 47 F HA 0.097 4.622 4.527 -0.003 0.000 0.298 47 F C 2.702 178.362 175.800 -0.233 0.000 1.096 47 F CA 1.526 59.475 58.000 -0.084 0.000 1.275 47 F CB -0.070 38.758 39.000 -0.287 0.000 1.008 47 F HN 0.030 nan 8.300 nan 0.000 0.480 48 K N -0.237 119.984 120.400 -0.298 0.000 2.103 48 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 48 K C 1.918 178.531 176.600 0.021 0.000 1.048 48 K CA 1.509 57.645 56.287 -0.252 0.000 0.930 48 K CB -0.514 31.803 32.500 -0.306 0.000 0.716 48 K HN 0.201 nan 8.250 nan 0.000 0.444 49 L N 0.454 121.706 121.223 0.048 0.000 2.017 49 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 49 L C 2.220 179.091 176.870 0.001 0.000 1.073 49 L CA 1.386 56.276 54.840 0.083 0.000 0.745 49 L CB -0.638 41.477 42.059 0.093 0.000 0.894 49 L HN 0.047 nan 8.230 nan 0.000 0.432 50 V N -0.995 118.884 119.914 -0.058 0.000 2.453 50 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 50 V C 2.325 178.290 176.094 -0.215 0.000 1.048 50 V CA 1.241 63.479 62.300 -0.103 0.000 1.049 50 V CB -0.082 31.751 31.823 0.017 0.000 0.672 50 V HN 0.377 nan 8.190 nan 0.000 0.457 51 M N 0.256 119.642 119.600 -0.357 0.000 2.254 51 M HA 0.092 4.570 4.480 -0.003 0.000 0.265 51 M C 2.397 178.567 176.300 -0.217 0.000 1.066 51 M CA 1.758 56.812 55.300 -0.410 0.000 1.123 51 M CB -1.817 30.467 32.600 -0.527 0.000 1.388 51 M HN 0.472 nan 8.290 nan 0.000 0.425 52 A N -0.068 122.699 122.820 -0.088 0.000 1.898 52 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 52 A C 2.521 180.105 177.584 -0.001 0.000 1.181 52 A CA 2.009 54.008 52.037 -0.062 0.000 0.620 52 A CB -0.778 18.205 19.000 -0.029 0.000 0.819 52 A HN 0.466 nan 8.150 nan 0.000 0.442 53 S N 0.045 115.767 115.700 0.038 0.000 2.368 53 S HA -0.099 4.370 4.470 -0.003 0.000 0.225 53 S C 1.808 176.394 174.600 -0.022 0.000 1.030 53 S CA 1.450 59.703 58.200 0.089 0.000 0.999 53 S CB -0.465 62.734 63.200 -0.001 0.000 0.844 53 S HN 0.516 nan 8.310 nan 0.000 0.459 54 L N 0.010 121.151 121.223 -0.136 0.000 2.083 54 L HA -0.143 4.196 4.340 -0.003 0.000 0.209 54 L C 2.341 179.153 176.870 -0.097 0.000 1.083 54 L CA 1.486 56.228 54.840 -0.163 0.000 0.752 54 L CB -0.668 41.120 42.059 -0.452 0.000 0.899 54 L HN 0.347 nan 8.230 nan 0.000 0.433 55 Y N 0.751 120.895 120.300 -0.259 0.000 2.081 55 Y HA -0.354 4.194 4.550 -0.003 0.000 0.280 55 Y C 2.870 178.645 175.900 -0.207 0.000 1.163 55 Y CA 1.965 59.903 58.100 -0.269 0.000 1.135 55 Y CB -0.459 37.769 38.460 -0.388 0.000 0.970 55 Y HN 0.212 nan 8.280 nan 0.000 0.498 56 H N -0.356 118.552 119.070 -0.269 0.000 2.387 56 H HA -0.124 4.430 4.556 -0.003 0.000 0.299 56 H C 2.486 177.609 175.328 -0.341 0.000 1.090 56 H CA 1.935 57.774 56.048 -0.348 0.000 1.332 56 H CB -0.382 29.288 29.762 -0.153 0.000 1.386 56 H HN 0.435 nan 8.280 nan 0.000 0.516 57 I N -0.105 120.329 120.570 -0.226 0.000 2.193 57 I HA -0.276 3.893 4.170 -0.003 0.000 0.240 57 I C 2.088 177.907 176.117 -0.496 0.000 1.084 57 I CA 1.167 62.175 61.300 -0.487 0.000 1.365 57 I CB -0.347 37.206 38.000 -0.745 0.000 1.064 57 I HN 0.076 nan 8.210 nan 0.000 0.410 58 Y N 0.644 120.722 120.300 -0.369 0.000 2.293 58 Y HA -0.204 4.345 4.550 -0.003 0.000 0.291 58 Y C 2.797 178.530 175.900 -0.279 0.000 1.137 58 Y CA 1.473 59.405 58.100 -0.280 0.000 1.202 58 Y CB -0.715 37.648 38.460 -0.163 0.000 0.990 58 Y HN 0.107 nan 8.280 nan 0.000 0.537 59 T N -0.224 114.186 114.554 -0.240 0.000 2.684 59 T HA -0.260 4.088 4.350 -0.003 0.000 0.267 59 T C 2.215 176.810 174.700 -0.175 0.000 1.036 59 T CA 1.450 63.394 62.100 -0.259 0.000 1.148 59 T CB -0.582 68.005 68.868 -0.468 0.000 0.863 59 T HN 0.456 nan 8.240 nan 0.000 0.436 60 A N 1.169 123.850 122.820 -0.232 0.000 1.898 60 A HA 0.025 4.343 4.320 -0.003 0.000 0.216 60 A C 2.249 179.638 177.584 -0.324 0.000 1.181 60 A CA 1.302 53.159 52.037 -0.299 0.000 0.620 60 A CB -0.773 17.927 19.000 -0.500 0.000 0.819 60 A HN 0.420 nan 8.150 nan 0.000 0.442 61 L N 0.101 121.120 121.223 -0.340 0.000 2.046 61 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 61 L C 1.992 178.758 176.870 -0.174 0.000 1.077 61 L CA 2.526 57.189 54.840 -0.295 0.000 0.747 61 L CB -0.651 41.175 42.059 -0.389 0.000 0.896 61 L HN 0.507 nan 8.230 nan 0.000 0.432 62 E N -0.812 119.299 120.200 -0.149 0.000 2.216 62 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 62 E C 1.962 178.549 176.600 -0.022 0.000 0.988 62 E CA 0.816 57.129 56.400 -0.146 0.000 0.834 62 E CB -0.021 29.540 29.700 -0.233 0.000 0.772 62 E HN 0.652 nan 8.360 nan 0.000 0.479 63 E N 1.124 121.314 120.200 -0.017 0.000 2.051 63 E HA -0.224 4.124 4.350 -0.003 0.000 0.192 63 E C 1.658 178.274 176.600 0.026 0.000 0.991 63 E CA 0.957 57.378 56.400 0.035 0.000 0.799 63 E CB 0.219 29.960 29.700 0.069 0.000 0.748 63 E HN 0.097 nan 8.360 nan 0.000 0.449 64 E N 0.511 120.699 120.200 -0.021 0.000 2.150 64 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 64 E C 2.208 178.750 176.600 -0.097 0.000 0.985 64 E CA 0.594 56.966 56.400 -0.047 0.000 0.814 64 E CB -0.160 29.484 29.700 -0.093 0.000 0.752 64 E HN 0.460 nan 8.360 nan 0.000 0.466 65 I N 1.326 121.835 120.570 -0.102 0.000 2.226 65 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 65 I C 2.326 178.474 176.117 0.053 0.000 1.100 65 I CA 1.025 62.251 61.300 -0.123 0.000 1.374 65 I CB -0.100 37.938 38.000 0.062 0.000 1.057 65 I HN 0.000 nan 8.210 nan 0.000 0.413 66 E N 0.528 120.810 120.200 0.136 0.000 2.051 66 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 66 E C 2.197 178.805 176.600 0.013 0.000 0.991 66 E CA 0.982 57.458 56.400 0.128 0.000 0.799 66 E CB -0.372 29.420 29.700 0.152 0.000 0.748 66 E HN 0.402 nan 8.360 nan 0.000 0.449 67 R N 0.749 121.250 120.500 0.003 0.000 2.105 67 R HA -0.130 4.208 4.340 -0.003 0.000 0.239 67 R C 0.704 176.981 176.300 -0.039 0.000 1.135 67 R CA 1.650 57.741 56.100 -0.016 0.000 0.967 67 R CB -0.048 30.247 30.300 -0.009 0.000 0.861 67 R HN 0.099 nan 8.270 nan 0.000 0.442 68 N N -0.087 118.577 118.700 -0.060 0.000 2.214 68 N HA -0.002 4.737 4.740 -0.003 0.000 0.214 68 N C 0.718 176.204 175.510 -0.040 0.000 1.132 68 N CA -0.164 52.856 53.050 -0.051 0.000 0.856 68 N CB 0.695 39.147 38.487 -0.059 0.000 1.020 68 N HN 0.281 nan 8.380 nan 0.000 0.509 69 K N 0.489 120.806 120.400 -0.139 0.000 2.103 69 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 69 K C 1.121 177.577 176.600 -0.240 0.000 1.048 69 K CA 1.178 57.253 56.287 -0.353 0.000 0.930 69 K CB 0.036 31.957 32.500 -0.966 0.000 0.716 69 K HN 0.177 nan 8.250 nan 0.000 0.444 70 Q N 0.674 120.383 119.800 -0.152 0.000 2.360 70 Q HA 0.087 4.425 4.340 -0.003 0.000 0.202 70 Q C -0.086 175.894 176.000 -0.034 0.000 0.915 70 Q CA 0.018 55.766 55.803 -0.093 0.000 0.943 70 Q CB 0.097 28.788 28.738 -0.077 0.000 1.064 70 Q HN 0.300 nan 8.270 nan 0.000 0.511 71 N N 2.026 120.726 118.700 0.000 0.000 2.430 71 N HA 0.054 4.792 4.740 -0.003 0.000 0.265 71 N C -1.988 173.554 175.510 0.053 0.000 1.100 71 N CA -1.715 51.355 53.050 0.032 0.000 0.961 71 N CB 1.542 40.060 38.487 0.051 0.000 1.075 71 N HN -0.164 nan 8.380 nan 0.000 0.478 72 P HA -0.148 nan 4.420 nan 0.000 0.221 72 P C 1.311 178.632 177.300 0.035 0.000 1.145 72 P CA 0.833 63.944 63.100 0.018 0.000 0.795 72 P CB 0.160 31.864 31.700 0.008 0.000 0.775 73 V N -4.829 115.127 119.914 0.070 0.000 3.141 73 V HA -0.133 3.986 4.120 -0.003 0.000 0.265 73 V C 1.762 177.948 176.094 0.153 0.000 1.126 73 V CA 1.431 63.787 62.300 0.094 0.000 1.141 73 V CB -1.389 30.497 31.823 0.106 0.000 0.743 73 V HN 0.080 nan 8.190 nan 0.000 0.492 74 Y N 0.165 120.489 120.300 0.039 0.000 2.652 74 Y HA 0.575 5.123 4.550 -0.002 0.000 0.274 74 Y C 2.429 178.363 175.900 0.057 0.000 1.148 74 Y CA 0.400 58.542 58.100 0.070 0.000 1.219 74 Y CB 0.048 38.568 38.460 0.099 0.000 1.337 74 Y HN 0.115 nan 8.280 nan 0.000 0.490 75 A N 1.671 124.518 122.820 0.046 0.000 1.971 75 A HA -0.203 4.115 4.320 -0.003 0.000 0.222 75 A C -0.342 177.165 177.584 -0.129 0.000 1.182 75 A CA 2.273 54.309 52.037 -0.002 0.000 0.649 75 A CB -1.975 17.017 19.000 -0.015 0.000 0.818 75 A HN 0.473 nan 8.150 nan 0.000 0.458 76 P HA -0.090 nan 4.420 nan 0.000 0.221 76 P C 0.812 177.908 177.300 -0.341 0.000 1.145 76 P CA 0.838 63.800 63.100 -0.230 0.000 0.795 76 P CB -0.096 31.498 31.700 -0.177 0.000 0.775 77 L N -3.334 117.619 121.223 -0.449 0.000 2.628 77 L HA 0.134 4.472 4.340 -0.003 0.000 0.229 77 L C 0.535 177.354 176.870 -0.085 0.000 1.137 77 L CA -0.530 54.094 54.840 -0.360 0.000 0.909 77 L CB -0.498 41.219 42.059 -0.570 0.000 1.137 77 L HN -0.080 nan 8.230 nan 0.000 0.470 78 Y N 1.088 121.196 120.300 -0.320 0.000 2.640 78 Y HA 0.155 4.703 4.550 -0.003 0.000 0.355 78 Y C -0.491 175.262 175.900 -0.244 0.000 1.088 78 Y CA -0.578 57.517 58.100 -0.009 0.000 1.443 78 Y CB -0.236 38.249 38.460 0.041 0.000 1.224 78 Y HN -0.014 nan 8.280 nan 0.000 0.516 79 F N 8.458 128.306 119.950 -0.170 0.000 2.564 79 F HA 0.339 4.864 4.527 -0.003 0.000 0.329 79 F C -1.845 173.665 175.800 -0.483 0.000 1.458 79 F CA -1.959 55.919 58.000 -0.204 0.000 1.117 79 F CB 0.785 39.867 39.000 0.137 0.000 1.383 79 F HN 0.389 nan 8.300 nan 0.000 0.571 80 P HA -0.215 nan 4.420 nan 0.000 0.215 80 P C 1.693 178.732 177.300 -0.434 0.000 1.153 80 P CA 1.387 63.821 63.100 -1.110 0.000 0.853 80 P CB 0.345 31.489 31.700 -0.927 0.000 0.788 81 E N 0.065 120.121 120.200 -0.239 0.000 2.047 81 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 81 E C 1.654 178.198 176.600 -0.093 0.000 0.987 81 E CA 1.178 57.509 56.400 -0.115 0.000 0.799 81 E CB -0.191 29.473 29.700 -0.060 0.000 0.752 81 E HN 0.115 nan 8.360 nan 0.000 0.449 82 E N 0.258 120.406 120.200 -0.087 0.000 2.072 82 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 82 E C 1.910 178.403 176.600 -0.178 0.000 0.985 82 E CA 1.101 57.375 56.400 -0.210 0.000 0.801 82 E CB 0.102 29.535 29.700 -0.445 0.000 0.750 82 E HN 0.306 nan 8.360 nan 0.000 0.452 83 L N -1.069 120.074 121.223 -0.134 0.000 2.547 83 L HA 0.157 4.496 4.340 -0.003 0.000 0.218 83 L C 0.442 177.326 176.870 0.024 0.000 1.048 83 L CA -0.101 54.668 54.840 -0.118 0.000 0.859 83 L CB 0.084 41.884 42.059 -0.431 0.000 1.128 83 L HN 0.136 nan 8.230 nan 0.000 0.483 84 H N 0.815 119.823 119.070 -0.104 0.000 3.064 84 H HA 0.001 4.555 4.556 -0.003 0.000 0.329 84 H C 0.376 175.712 175.328 0.014 0.000 1.020 84 H CA -0.343 55.733 56.048 0.046 0.000 1.402 84 H CB 1.100 30.891 29.762 0.049 0.000 1.379 84 H HN 0.017 nan 8.280 nan 0.000 0.594 85 R N 2.443 123.037 120.500 0.157 0.000 2.335 85 R HA 0.027 4.365 4.340 -0.003 0.000 0.210 85 R C 2.025 178.308 176.300 -0.028 0.000 0.892 85 R CA 0.060 56.111 56.100 -0.082 0.000 1.048 85 R CB -0.300 29.779 30.300 -0.368 0.000 1.067 85 R HN 0.612 nan 8.270 nan 0.000 0.524 86 R N 0.955 121.489 120.500 0.057 0.000 2.083 86 R HA -0.074 4.264 4.340 -0.003 0.000 0.237 86 R C 1.777 178.127 176.300 0.083 0.000 1.137 86 R CA 1.805 57.944 56.100 0.065 0.000 0.951 86 R CB -0.116 30.226 30.300 0.069 0.000 0.851 86 R HN 0.150 nan 8.270 nan 0.000 0.434 87 A N 0.708 123.567 122.820 0.066 0.000 1.902 87 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 87 A C 2.368 179.950 177.584 -0.004 0.000 1.181 87 A CA 1.782 53.848 52.037 0.048 0.000 0.623 87 A CB -0.815 18.207 19.000 0.037 0.000 0.818 87 A HN 0.554 nan 8.150 nan 0.000 0.443 88 A N -0.377 122.417 122.820 -0.044 0.000 1.908 88 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 88 A C 2.169 179.719 177.584 -0.055 0.000 1.181 88 A CA 1.636 53.625 52.037 -0.080 0.000 0.627 88 A CB -0.633 18.268 19.000 -0.166 0.000 0.818 88 A HN 0.478 nan 8.150 nan 0.000 0.445 89 L N -0.825 120.379 121.223 -0.031 0.000 2.141 89 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 89 L C 2.538 179.289 176.870 -0.198 0.000 1.094 89 L CA 1.390 56.200 54.840 -0.051 0.000 0.763 89 L CB -0.425 41.643 42.059 0.015 0.000 0.908 89 L HN 0.477 nan 8.230 nan 0.000 0.437 90 E N -0.422 119.677 120.200 -0.168 0.000 2.106 90 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 90 E C 2.202 178.558 176.600 -0.407 0.000 0.984 90 E CA 1.022 57.181 56.400 -0.401 0.000 0.806 90 E CB -0.041 29.658 29.700 -0.002 0.000 0.750 90 E HN 0.560 nan 8.360 nan 0.000 0.458 91 Q N 0.696 120.388 119.800 -0.180 0.000 2.061 91 Q HA -0.195 4.143 4.340 -0.003 0.000 0.204 91 Q C 1.788 177.716 176.000 -0.120 0.000 0.984 91 Q CA 1.479 57.210 55.803 -0.120 0.000 0.846 91 Q CB -0.032 28.664 28.738 -0.070 0.000 0.902 91 Q HN 0.224 nan 8.270 nan 0.000 0.421 92 D N -0.078 120.272 120.400 -0.083 0.000 2.144 92 D HA -0.120 4.518 4.640 -0.003 0.000 0.199 92 D C 1.845 178.232 176.300 0.146 0.000 0.984 92 D CA 0.987 55.051 54.000 0.106 0.000 0.834 92 D CB -0.036 40.890 40.800 0.210 0.000 0.955 92 D HN 0.186 nan 8.370 nan 0.000 0.465 93 M N 0.619 120.060 119.600 -0.265 0.000 2.117 93 M HA -0.047 4.431 4.480 -0.003 0.000 0.262 93 M C 2.284 178.371 176.300 -0.356 0.000 1.065 93 M CA 0.765 55.791 55.300 -0.458 0.000 1.114 93 M CB -1.184 30.544 32.600 -1.453 0.000 1.361 93 M HN -0.035 nan 8.290 nan 0.000 0.408 94 A N -0.720 121.791 122.820 -0.515 0.000 1.930 94 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 94 A C 2.139 179.743 177.584 0.034 0.000 1.175 94 A CA 1.146 53.128 52.037 -0.093 0.000 0.627 94 A CB -0.974 18.021 19.000 -0.008 0.000 0.815 94 A HN 0.416 nan 8.150 nan 0.000 0.443 95 F N -1.101 118.760 119.950 -0.149 0.000 2.084 95 F HA -0.135 4.391 4.527 -0.003 0.000 0.296 95 F C 1.938 177.572 175.800 -0.276 0.000 1.111 95 F CA 1.804 59.644 58.000 -0.267 0.000 1.224 95 F CB -0.326 38.415 39.000 -0.432 0.000 0.991 95 F HN 0.382 nan 8.300 nan 0.000 0.471 96 W N -2.050 119.320 121.300 0.116 0.000 2.494 96 W HA -0.036 4.622 4.660 -0.003 0.000 0.286 96 W C 1.550 177.961 176.519 -0.181 0.000 1.218 96 W CA 0.693 58.014 57.345 -0.039 0.000 1.313 96 W CB -0.389 29.113 29.460 0.071 0.000 1.105 96 W HN -0.033 nan 8.180 nan 0.000 0.561 97 Y N -0.334 120.090 120.300 0.207 0.000 2.445 97 Y HA 0.408 4.956 4.550 -0.003 0.000 0.247 97 Y C 1.412 177.397 175.900 0.143 0.000 1.129 97 Y CA 0.311 58.520 58.100 0.182 0.000 1.251 97 Y CB 0.275 38.873 38.460 0.231 0.000 1.176 97 Y HN -0.072 nan 8.280 nan 0.000 0.522 98 G N 0.935 109.858 108.800 0.205 0.000 2.725 98 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 98 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 98 G C -2.126 172.871 174.900 0.161 0.000 1.357 98 G CA -0.477 44.691 45.100 0.112 0.000 0.866 98 G HN 0.055 nan 8.290 nan 0.000 0.548 99 P HA 0.050 nan 4.420 nan 0.000 0.221 99 P C 0.673 177.779 177.300 -0.324 0.000 1.150 99 P CA 1.592 64.575 63.100 -0.195 0.000 0.800 99 P CB -0.126 31.305 31.700 -0.449 0.000 0.787 100 H N -1.267 117.845 119.070 0.070 0.000 2.533 100 H HA 0.108 4.662 4.556 -0.003 0.000 0.281 100 H C 1.161 176.469 175.328 -0.033 0.000 1.238 100 H CA -0.659 55.359 56.048 -0.049 0.000 1.024 100 H CB -0.779 28.965 29.762 -0.029 0.000 1.604 100 H HN 0.342 nan 8.280 nan 0.000 0.531 101 W N 0.447 121.761 121.300 0.024 0.000 2.436 101 W HA -0.114 4.545 4.660 -0.003 0.000 0.284 101 W C 0.405 176.829 176.519 -0.158 0.000 1.225 101 W CA 0.316 57.635 57.345 -0.045 0.000 1.271 101 W CB -0.371 29.052 29.460 -0.062 0.000 1.114 101 W HN 0.289 nan 8.180 nan 0.000 0.559 102 Q N 1.601 120.929 119.800 -0.787 0.000 2.181 102 Q HA -0.206 4.132 4.340 -0.003 0.000 0.205 102 Q C 2.014 177.857 176.000 -0.261 0.000 0.980 102 Q CA 2.762 58.141 55.803 -0.706 0.000 0.862 102 Q CB -0.514 27.696 28.738 -0.880 0.000 0.905 102 Q HN 0.606 nan 8.270 nan 0.000 0.429 103 E N -0.651 119.449 120.200 -0.165 0.000 2.400 103 E HA 0.176 4.525 4.350 -0.003 0.000 0.195 103 E C 1.585 178.186 176.600 0.001 0.000 1.012 103 E CA 0.585 56.948 56.400 -0.062 0.000 0.875 103 E CB 0.063 29.734 29.700 -0.048 0.000 0.859 103 E HN 0.292 nan 8.360 nan 0.000 0.498 104 A N 2.647 125.482 122.820 0.025 0.000 1.943 104 A HA 0.122 4.441 4.320 -0.003 0.000 0.213 104 A C 1.595 179.179 177.584 -0.000 0.000 1.181 104 A CA -0.056 52.037 52.037 0.093 0.000 0.653 104 A CB -0.624 18.524 19.000 0.247 0.000 0.833 104 A HN 0.362 nan 8.150 nan 0.000 0.451 105 I N -0.133 120.314 120.570 -0.205 0.000 2.648 105 I HA 0.327 4.495 4.170 -0.003 0.000 0.284 105 I C -2.255 173.868 176.117 0.011 0.000 1.153 105 I CA -1.738 59.339 61.300 -0.372 0.000 1.426 105 I CB 0.262 37.972 38.000 -0.482 0.000 1.381 105 I HN 0.047 nan 8.210 nan 0.000 0.571 106 P HA 0.118 nan 4.420 nan 0.000 0.274 106 P C -1.436 176.068 177.300 0.340 0.000 1.237 106 P CA 0.032 63.248 63.100 0.193 0.000 0.793 106 P CB 0.628 32.431 31.700 0.172 0.000 0.977 107 Y N 1.200 121.528 120.300 0.047 0.000 2.609 107 Y HA 0.240 4.788 4.550 -0.003 0.000 0.350 107 Y C -0.097 175.751 175.900 -0.087 0.000 1.050 107 Y CA -1.069 56.951 58.100 -0.134 0.000 1.290 107 Y CB 0.065 38.336 38.460 -0.316 0.000 1.094 107 Y HN 0.385 nan 8.280 nan 0.000 0.583 108 T N 2.663 117.207 114.554 -0.017 0.000 2.868 108 T HA 0.290 4.638 4.350 -0.003 0.000 0.292 108 T C -1.913 172.653 174.700 -0.223 0.000 1.028 108 T CA -1.589 60.454 62.100 -0.095 0.000 1.059 108 T CB 1.723 70.577 68.868 -0.023 0.000 0.991 108 T HN 0.290 nan 8.240 nan 0.000 0.531 109 P HA -0.106 nan 4.420 nan 0.000 0.215 109 P C 1.719 178.957 177.300 -0.103 0.000 1.157 109 P CA 1.852 64.852 63.100 -0.167 0.000 0.874 109 P CB -0.333 31.297 31.700 -0.117 0.000 0.790 110 A N -1.163 121.622 122.820 -0.058 0.000 1.940 110 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 110 A C 2.202 179.811 177.584 0.042 0.000 1.176 110 A CA 2.429 54.470 52.037 0.006 0.000 0.631 110 A CB -1.880 17.105 19.000 -0.025 0.000 0.814 110 A HN 0.185 nan 8.150 nan 0.000 0.446 111 T N -0.004 114.547 114.554 -0.006 0.000 2.737 111 T HA -0.175 4.173 4.350 -0.003 0.000 0.265 111 T C 2.054 176.775 174.700 0.035 0.000 1.038 111 T CA 1.678 63.804 62.100 0.044 0.000 1.144 111 T CB -0.285 68.647 68.868 0.106 0.000 0.866 111 T HN 0.637 nan 8.240 nan 0.000 0.434 112 Q N 0.013 119.705 119.800 -0.180 0.000 2.061 112 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 112 Q C 2.223 178.236 176.000 0.021 0.000 0.984 112 Q CA 1.526 57.195 55.803 -0.224 0.000 0.846 112 Q CB -0.303 28.167 28.738 -0.447 0.000 0.902 112 Q HN 0.686 nan 8.270 nan 0.000 0.421 113 H N -0.755 118.278 119.070 -0.061 0.000 2.319 113 H HA -0.206 4.348 4.556 -0.003 0.000 0.299 113 H C 1.995 177.353 175.328 0.050 0.000 1.092 113 H CA 1.437 57.475 56.048 -0.017 0.000 1.302 113 H CB 0.068 29.806 29.762 -0.040 0.000 1.373 113 H HN 0.267 nan 8.280 nan 0.000 0.497 114 Y N 1.369 121.590 120.300 -0.131 0.000 2.114 114 Y HA -0.207 4.342 4.550 -0.003 0.000 0.284 114 Y C 2.680 178.464 175.900 -0.194 0.000 1.143 114 Y CA 1.280 59.262 58.100 -0.195 0.000 1.135 114 Y CB -0.763 37.602 38.460 -0.159 0.000 0.980 114 Y HN 0.020 nan 8.280 nan 0.000 0.499 115 V N 0.950 120.889 119.914 0.043 0.000 2.332 115 V HA -0.339 3.779 4.120 -0.003 0.000 0.248 115 V C 2.520 178.584 176.094 -0.051 0.000 1.055 115 V CA 2.377 64.630 62.300 -0.078 0.000 1.038 115 V CB -0.692 31.172 31.823 0.068 0.000 0.651 115 V HN 0.354 nan 8.190 nan 0.000 0.450 116 K N 0.192 120.621 120.400 0.048 0.000 2.026 116 K HA -0.258 4.061 4.320 -0.003 0.000 0.208 116 K C 2.359 178.970 176.600 0.018 0.000 1.048 116 K CA 1.805 58.141 56.287 0.081 0.000 0.929 116 K CB -0.161 32.393 32.500 0.089 0.000 0.713 116 K HN 0.221 nan 8.250 nan 0.000 0.439 117 R N 1.220 121.686 120.500 -0.056 0.000 2.096 117 R HA -0.031 4.308 4.340 -0.003 0.000 0.235 117 R C 2.208 178.410 176.300 -0.163 0.000 1.127 117 R CA 1.329 57.378 56.100 -0.084 0.000 0.968 117 R CB -0.693 29.530 30.300 -0.127 0.000 0.861 117 R HN 0.307 nan 8.270 nan 0.000 0.440 118 L N -0.441 120.618 121.223 -0.274 0.000 2.042 118 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 118 L C 2.356 179.036 176.870 -0.318 0.000 1.076 118 L CA 1.466 56.046 54.840 -0.435 0.000 0.749 118 L CB -0.596 41.158 42.059 -0.508 0.000 0.893 118 L HN 0.369 nan 8.230 nan 0.000 0.432 119 H N -0.183 118.825 119.070 -0.103 0.000 2.389 119 H HA -0.106 4.448 4.556 -0.003 0.000 0.299 119 H C 2.169 177.465 175.328 -0.053 0.000 1.081 119 H CA 1.226 57.232 56.048 -0.070 0.000 1.345 119 H CB -0.020 29.714 29.762 -0.047 0.000 1.393 119 H HN 0.458 nan 8.280 nan 0.000 0.520 120 E N 0.234 120.481 120.200 0.078 0.000 2.051 120 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 120 E C 2.439 179.081 176.600 0.070 0.000 0.991 120 E CA 1.152 57.591 56.400 0.065 0.000 0.799 120 E CB 0.054 29.820 29.700 0.112 0.000 0.748 120 E HN 0.099 nan 8.360 nan 0.000 0.449 121 V N 0.842 120.810 119.914 0.090 0.000 2.261 121 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 121 V C 2.376 178.497 176.094 0.046 0.000 1.047 121 V CA 2.114 64.495 62.300 0.135 0.000 1.015 121 V CB -1.010 30.855 31.823 0.069 0.000 0.642 121 V HN 0.443 nan 8.190 nan 0.000 0.446 122 G N -0.492 108.300 108.800 -0.014 0.000 2.432 122 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.219 122 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.219 122 G C 1.532 176.423 174.900 -0.015 0.000 1.135 122 G CA 0.975 46.063 45.100 -0.021 0.000 0.767 122 G HN 0.608 nan 8.290 nan 0.000 0.550 123 G N -0.673 108.117 108.800 -0.017 0.000 2.426 123 G HA2 0.114 4.073 3.960 -0.003 0.000 0.214 123 G HA3 0.114 4.073 3.960 -0.003 0.000 0.214 123 G C 1.585 176.422 174.900 -0.105 0.000 1.156 123 G CA 1.597 46.671 45.100 -0.043 0.000 0.802 123 G HN 0.384 nan 8.290 nan 0.000 0.534 124 T N -0.619 113.811 114.554 -0.208 0.000 2.964 124 T HA 0.180 4.528 4.350 -0.003 0.000 0.249 124 T C 0.466 174.856 174.700 -0.517 0.000 1.000 124 T CA 0.059 61.904 62.100 -0.424 0.000 0.992 124 T CB 0.229 68.708 68.868 -0.649 0.000 1.087 124 T HN 0.351 nan 8.240 nan 0.000 0.489 125 H N 1.073 120.161 119.070 0.029 0.000 2.535 125 H HA 0.250 4.804 4.556 -0.003 0.000 0.232 125 H C -2.207 173.153 175.328 0.053 0.000 1.405 125 H CA -1.687 54.386 56.048 0.042 0.000 1.224 125 H CB 0.603 30.394 29.762 0.049 0.000 1.763 125 H HN 0.205 nan 8.280 nan 0.000 0.529 126 P HA -0.182 nan 4.420 nan 0.000 0.222 126 P C 1.517 178.903 177.300 0.143 0.000 1.147 126 P CA 1.031 64.189 63.100 0.096 0.000 0.790 126 P CB 0.382 32.114 31.700 0.055 0.000 0.780 127 E N 0.880 121.165 120.200 0.140 0.000 2.333 127 E HA -0.139 4.210 4.350 -0.003 0.000 0.198 127 E C 1.582 178.275 176.600 0.155 0.000 1.007 127 E CA 0.925 57.408 56.400 0.138 0.000 0.845 127 E CB -0.951 28.813 29.700 0.108 0.000 0.766 127 E HN 0.349 nan 8.360 nan 0.000 0.507 128 L N 0.149 121.477 121.223 0.175 0.000 2.585 128 L HA 0.114 4.452 4.340 -0.003 0.000 0.226 128 L C 2.262 179.280 176.870 0.246 0.000 1.113 128 L CA -0.220 54.728 54.840 0.181 0.000 0.876 128 L CB -0.161 41.995 42.059 0.163 0.000 1.072 128 L HN 0.052 nan 8.230 nan 0.000 0.468 129 L N 0.214 121.585 121.223 0.248 0.000 2.127 129 L HA -0.189 4.149 4.340 -0.003 0.000 0.211 129 L C 2.447 179.549 176.870 0.387 0.000 1.089 129 L CA 1.540 56.537 54.840 0.261 0.000 0.757 129 L CB -0.391 41.728 42.059 0.101 0.000 0.899 129 L HN 0.100 nan 8.230 nan 0.000 0.434 130 V N -0.240 119.931 119.914 0.428 0.000 2.324 130 V HA -0.329 3.790 4.120 -0.003 0.000 0.250 130 V C 2.610 178.926 176.094 0.370 0.000 1.060 130 V CA 1.984 64.547 62.300 0.438 0.000 1.042 130 V CB -0.743 31.243 31.823 0.273 0.000 0.650 130 V HN 0.596 nan 8.190 nan 0.000 0.450 131 A N -1.055 121.912 122.820 0.245 0.000 1.917 131 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 131 A C 2.117 179.790 177.584 0.148 0.000 1.182 131 A CA 2.185 54.319 52.037 0.161 0.000 0.633 131 A CB -0.939 18.079 19.000 0.030 0.000 0.819 131 A HN 0.810 nan 8.150 nan 0.000 0.448 132 H N -1.166 118.023 119.070 0.198 0.000 2.403 132 H HA 0.108 4.663 4.556 -0.002 0.000 0.298 132 H C 2.598 177.971 175.328 0.076 0.000 1.059 132 H CA 1.193 57.306 56.048 0.109 0.000 1.363 132 H CB -0.241 29.551 29.762 0.050 0.000 1.410 132 H HN 0.550 nan 8.280 nan 0.000 0.528 133 A N 1.038 124.066 122.820 0.347 0.000 1.873 133 A HA -0.218 4.100 4.320 -0.003 0.000 0.215 133 A C 2.260 180.082 177.584 0.397 0.000 1.186 133 A CA 1.409 53.697 52.037 0.417 0.000 0.616 133 A CB -1.101 18.405 19.000 0.844 0.000 0.823 133 A HN 0.470 nan 8.150 nan 0.000 0.442 134 Y N 1.306 121.807 120.300 0.335 0.000 2.040 134 Y HA -0.281 4.267 4.550 -0.004 0.000 0.275 134 Y C 2.610 178.571 175.900 0.103 0.000 1.171 134 Y CA 2.687 60.937 58.100 0.250 0.000 1.123 134 Y CB -0.929 37.685 38.460 0.258 0.000 0.963 134 Y HN 0.286 nan 8.280 nan 0.000 0.493 135 T N 1.309 115.859 114.554 -0.007 0.000 2.720 135 T HA -0.151 4.198 4.350 -0.003 0.000 0.268 135 T C 1.906 176.416 174.700 -0.316 0.000 1.037 135 T CA 1.589 63.524 62.100 -0.275 0.000 1.144 135 T CB -0.107 68.609 68.868 -0.254 0.000 0.864 135 T HN 0.238 nan 8.240 nan 0.000 0.444 136 R N -0.031 120.323 120.500 -0.244 0.000 2.052 136 R HA 0.107 4.445 4.340 -0.003 0.000 0.224 136 R C 2.301 178.528 176.300 -0.122 0.000 1.149 136 R CA 1.162 57.122 56.100 -0.234 0.000 0.962 136 R CB -1.126 28.876 30.300 -0.497 0.000 0.856 136 R HN 0.444 nan 8.270 nan 0.000 0.433 137 Y N 1.375 121.691 120.300 0.027 0.000 2.181 137 Y HA -0.073 4.475 4.550 -0.004 0.000 0.288 137 Y C 2.404 178.197 175.900 -0.179 0.000 1.146 137 Y CA 0.817 58.901 58.100 -0.027 0.000 1.164 137 Y CB -0.634 37.786 38.460 -0.067 0.000 0.982 137 Y HN -0.061 nan 8.280 nan 0.000 0.515 138 L N -1.221 119.927 121.223 -0.125 0.000 2.217 138 L HA -0.059 4.279 4.340 -0.003 0.000 0.211 138 L C 2.470 179.265 176.870 -0.125 0.000 1.107 138 L CA 1.208 55.932 54.840 -0.194 0.000 0.783 138 L CB -1.162 40.726 42.059 -0.285 0.000 0.919 138 L HN 0.351 nan 8.230 nan 0.000 0.442 139 G N -0.150 108.594 108.800 -0.093 0.000 2.404 139 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.215 139 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.215 139 G C 1.109 176.051 174.900 0.071 0.000 1.174 139 G CA 0.487 45.599 45.100 0.020 0.000 0.780 139 G HN 0.275 nan 8.290 nan 0.000 0.537 140 D N 0.698 121.149 120.400 0.086 0.000 2.158 140 D HA -0.090 4.549 4.640 -0.003 0.000 0.197 140 D C 2.317 178.633 176.300 0.026 0.000 0.995 140 D CA 0.634 54.708 54.000 0.122 0.000 0.846 140 D CB -0.210 40.688 40.800 0.164 0.000 0.941 140 D HN 0.288 nan 8.370 nan 0.000 0.456 141 L N -0.006 121.129 121.223 -0.148 0.000 2.599 141 L HA 0.042 4.380 4.340 -0.003 0.000 0.230 141 L C 1.372 178.180 176.870 -0.103 0.000 1.141 141 L CA 0.073 54.750 54.840 -0.272 0.000 0.877 141 L CB 0.127 41.965 42.059 -0.368 0.000 1.009 141 L HN -0.074 nan 8.230 nan 0.000 0.447 142 S N -0.920 114.772 115.700 -0.014 0.000 3.385 142 S HA 0.200 4.668 4.470 -0.003 0.000 0.176 142 S C 1.670 176.312 174.600 0.071 0.000 0.851 142 S CA 0.283 58.496 58.200 0.021 0.000 1.039 142 S CB -0.443 62.769 63.200 0.020 0.000 1.241 142 S HN 0.260 nan 8.310 nan 0.000 0.859 143 G N 1.200 110.065 108.800 0.108 0.000 2.432 143 G HA2 0.001 3.959 3.960 -0.003 0.000 0.219 143 G HA3 0.001 3.959 3.960 -0.003 0.000 0.219 143 G C 1.399 176.386 174.900 0.144 0.000 1.135 143 G CA 1.096 46.271 45.100 0.124 0.000 0.767 143 G HN 0.597 nan 8.290 nan 0.000 0.550 144 G N 0.425 109.352 108.800 0.212 0.000 2.547 144 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.221 144 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.221 144 G C 1.804 176.910 174.900 0.343 0.000 1.140 144 G CA 1.303 46.636 45.100 0.388 0.000 0.760 144 G HN 0.409 nan 8.290 nan 0.000 0.583 145 Q N -0.024 119.898 119.800 0.203 0.000 2.167 145 Q HA 0.003 4.342 4.340 -0.003 0.000 0.202 145 Q C 2.962 178.999 176.000 0.063 0.000 0.970 145 Q CA 0.902 56.786 55.803 0.135 0.000 0.855 145 Q CB -0.578 28.213 28.738 0.088 0.000 0.911 145 Q HN 0.475 nan 8.270 nan 0.000 0.438 146 V N 0.985 120.935 119.914 0.059 0.000 2.379 146 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 146 V C 2.414 178.522 176.094 0.024 0.000 1.044 146 V CA 1.072 63.395 62.300 0.038 0.000 1.036 146 V CB -0.631 31.221 31.823 0.048 0.000 0.664 146 V HN 0.228 nan 8.190 nan 0.000 0.453 147 L N 0.121 121.343 121.223 -0.002 0.000 2.079 147 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 147 L C 2.627 179.415 176.870 -0.138 0.000 1.081 147 L CA 1.964 56.768 54.840 -0.061 0.000 0.752 147 L CB -0.695 41.229 42.059 -0.225 0.000 0.896 147 L HN 0.342 nan 8.230 nan 0.000 0.433 148 K N 0.880 121.051 120.400 -0.381 0.000 2.032 148 K HA -0.221 4.098 4.320 -0.003 0.000 0.209 148 K C 2.120 178.619 176.600 -0.168 0.000 1.048 148 K CA 1.601 57.611 56.287 -0.462 0.000 0.927 148 K CB 0.028 32.367 32.500 -0.268 0.000 0.712 148 K HN 0.264 nan 8.250 nan 0.000 0.441 149 K N 0.420 120.775 120.400 -0.074 0.000 2.097 149 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 149 K C 2.200 178.774 176.600 -0.044 0.000 1.049 149 K CA 1.575 57.837 56.287 -0.042 0.000 0.933 149 K CB -0.180 32.311 32.500 -0.015 0.000 0.717 149 K HN 0.228 nan 8.250 nan 0.000 0.442 150 I N 1.191 121.759 120.570 -0.003 0.000 2.179 150 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 150 I C 2.625 178.656 176.117 -0.144 0.000 1.088 150 I CA 1.086 62.377 61.300 -0.015 0.000 1.357 150 I CB -0.538 37.545 38.000 0.138 0.000 1.051 150 I HN 0.142 nan 8.210 nan 0.000 0.409 151 A N 0.351 123.093 122.820 -0.130 0.000 1.892 151 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 151 A C 2.272 179.699 177.584 -0.263 0.000 1.188 151 A CA 1.903 53.740 52.037 -0.332 0.000 0.631 151 A CB -0.813 17.988 19.000 -0.331 0.000 0.822 151 A HN 0.471 nan 8.150 nan 0.000 0.447 152 Q N -0.862 118.841 119.800 -0.160 0.000 2.077 152 Q HA -0.238 4.101 4.340 -0.003 0.000 0.206 152 Q C 2.302 178.244 176.000 -0.097 0.000 0.989 152 Q CA 2.086 57.826 55.803 -0.104 0.000 0.853 152 Q CB -0.189 28.507 28.738 -0.071 0.000 0.907 152 Q HN 0.734 nan 8.270 nan 0.000 0.418 153 K N 0.015 120.354 120.400 -0.101 0.000 2.001 153 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 153 K C 2.066 178.600 176.600 -0.109 0.000 1.048 153 K CA 1.097 57.332 56.287 -0.088 0.000 0.932 153 K CB -0.156 32.299 32.500 -0.076 0.000 0.715 153 K HN 0.166 nan 8.250 nan 0.000 0.437 154 A N 1.037 123.760 122.820 -0.162 0.000 1.858 154 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 154 A C 1.977 179.470 177.584 -0.152 0.000 1.190 154 A CA 1.820 53.745 52.037 -0.187 0.000 0.617 154 A CB -0.346 18.472 19.000 -0.303 0.000 0.827 154 A HN 0.397 nan 8.150 nan 0.000 0.443 155 M N -1.754 117.752 119.600 -0.157 0.000 2.428 155 M HA 0.377 4.855 4.480 -0.003 0.000 0.239 155 M C 0.732 177.024 176.300 -0.013 0.000 1.121 155 M CA 0.613 55.866 55.300 -0.078 0.000 1.019 155 M CB 0.437 32.992 32.600 -0.075 0.000 1.485 155 M HN 0.662 nan 8.290 nan 0.000 0.484 156 A N 1.353 124.150 122.820 -0.037 0.000 2.876 156 A HA -0.162 4.156 4.320 -0.003 0.000 0.287 156 A C -0.288 177.297 177.584 0.003 0.000 1.455 156 A CA 0.233 52.260 52.037 -0.018 0.000 0.744 156 A CB -2.475 16.520 19.000 -0.008 0.000 1.041 156 A HN 0.481 nan 8.150 nan 0.000 0.500 157 L N 1.493 122.710 121.223 -0.009 0.000 2.305 157 L HA 0.457 4.795 4.340 -0.003 0.000 0.281 157 L C -1.264 175.586 176.870 -0.034 0.000 1.085 157 L CA -1.920 52.914 54.840 -0.010 0.000 0.813 157 L CB 0.851 42.904 42.059 -0.010 0.000 1.157 157 L HN 0.366 nan 8.230 nan 0.000 0.436 158 P HA 0.070 nan 4.420 nan 0.000 0.271 158 P C 0.199 177.470 177.300 -0.048 0.000 1.218 158 P CA -0.231 62.845 63.100 -0.040 0.000 0.780 158 P CB 1.164 32.842 31.700 -0.038 0.000 0.901 159 S N 1.405 117.084 115.700 -0.035 0.000 2.419 159 S HA -0.143 4.325 4.470 -0.003 0.000 0.235 159 S C 1.938 176.518 174.600 -0.033 0.000 1.019 159 S CA 1.771 59.953 58.200 -0.030 0.000 0.982 159 S CB -0.707 62.480 63.200 -0.022 0.000 0.789 159 S HN 0.740 nan 8.310 nan 0.000 0.490 160 S N 0.534 116.210 115.700 -0.040 0.000 2.419 160 S HA 0.091 4.560 4.470 -0.003 0.000 0.233 160 S C 1.687 176.251 174.600 -0.061 0.000 1.016 160 S CA 1.174 59.348 58.200 -0.044 0.000 0.974 160 S CB -0.513 62.662 63.200 -0.042 0.000 0.786 160 S HN 0.816 nan 8.310 nan 0.000 0.492 161 G N 0.097 108.846 108.800 -0.085 0.000 2.192 161 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.193 161 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.193 161 G C -0.382 174.410 174.900 -0.179 0.000 0.999 161 G CA -0.191 44.854 45.100 -0.093 0.000 0.659 161 G HN 0.539 nan 8.290 nan 0.000 0.503 162 E N -0.016 120.017 120.200 -0.279 0.000 2.452 162 E HA 0.419 4.768 4.350 -0.003 0.000 0.261 162 E C 1.444 177.417 176.600 -1.045 0.000 0.987 162 E CA 1.675 57.733 56.400 -0.570 0.000 0.926 162 E CB 0.448 29.855 29.700 -0.487 0.000 0.934 162 E HN 1.453 nan 8.360 nan 0.000 0.452 163 G N 2.435 110.473 108.800 -1.271 0.000 2.253 163 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.251 163 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.251 163 G C 0.486 175.501 174.900 0.191 0.000 0.998 163 G CA 0.225 44.758 45.100 -0.944 0.000 0.621 163 G HN 0.440 nan 8.290 nan 0.000 0.524 164 L N 0.348 121.628 121.223 0.095 0.000 3.289 164 L HA 0.564 4.902 4.340 -0.003 0.000 0.291 164 L C 2.270 179.295 176.870 0.258 0.000 1.279 164 L CA 0.373 55.442 54.840 0.381 0.000 1.025 164 L CB 0.427 42.666 42.059 0.299 0.000 1.413 164 L HN 0.257 nan 8.230 nan 0.000 0.593 165 A N 0.558 123.433 122.820 0.093 0.000 1.940 165 A HA -0.268 4.050 4.320 -0.003 0.000 0.219 165 A C 1.985 179.516 177.584 -0.087 0.000 1.176 165 A CA 1.608 53.633 52.037 -0.021 0.000 0.631 165 A CB -0.533 18.429 19.000 -0.064 0.000 0.814 165 A HN 0.500 nan 8.150 nan 0.000 0.446 166 F N -0.007 119.828 119.950 -0.192 0.000 2.115 166 F HA -0.234 4.291 4.527 -0.003 0.000 0.300 166 F C 1.487 176.953 175.800 -0.557 0.000 1.092 166 F CA 1.850 59.579 58.000 -0.452 0.000 1.245 166 F CB -0.403 38.246 39.000 -0.585 0.000 0.995 166 F HN 0.210 nan 8.300 nan 0.000 0.481 167 F N -0.089 119.760 119.950 -0.168 0.000 2.797 167 F HA 0.142 4.667 4.527 -0.004 0.000 0.302 167 F C 0.695 176.393 175.800 -0.169 0.000 1.130 167 F CA 0.244 58.151 58.000 -0.156 0.000 1.387 167 F CB -0.622 38.455 39.000 0.128 0.000 1.107 167 F HN -0.297 nan 8.300 nan 0.000 0.577 168 T N 0.664 115.087 114.554 -0.217 0.000 2.771 168 T HA 0.366 4.714 4.350 -0.003 0.000 0.281 168 T C -0.727 173.711 174.700 -0.436 0.000 0.982 168 T CA -0.231 61.776 62.100 -0.155 0.000 0.978 168 T CB 0.608 69.431 68.868 -0.075 0.000 0.930 168 T HN -0.175 nan 8.240 nan 0.000 0.447 169 F N 4.221 124.100 119.950 -0.120 0.000 2.319 169 F HA 0.339 4.865 4.527 -0.002 0.000 0.356 169 F C -1.646 174.074 175.800 -0.133 0.000 1.100 169 F CA -2.426 55.476 58.000 -0.164 0.000 1.220 169 F CB 1.158 40.026 39.000 -0.221 0.000 1.506 169 F HN 0.408 nan 8.300 nan 0.000 0.512 170 P HA -0.072 nan 4.420 nan 0.000 0.221 170 P C 0.949 178.238 177.300 -0.019 0.000 1.150 170 P CA 1.003 64.091 63.100 -0.019 0.000 0.800 170 P CB 0.267 31.942 31.700 -0.042 0.000 0.787 171 S N -0.801 114.880 115.700 -0.032 0.000 2.634 171 S HA 0.198 4.666 4.470 -0.003 0.000 0.221 171 S C 0.727 175.280 174.600 -0.078 0.000 0.952 171 S CA 0.060 58.233 58.200 -0.045 0.000 0.930 171 S CB -0.438 62.730 63.200 -0.052 0.000 0.780 171 S HN 0.108 nan 8.310 nan 0.000 0.498 172 I N 1.575 122.094 120.570 -0.086 0.000 2.436 172 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 172 I C 0.087 176.173 176.117 -0.052 0.000 1.010 172 I CA -0.585 60.633 61.300 -0.136 0.000 1.098 172 I CB 1.970 39.780 38.000 -0.317 0.000 1.266 172 I HN -0.074 nan 8.210 nan 0.000 0.434 173 D N 3.297 123.686 120.400 -0.019 0.000 2.110 173 D HA -0.065 4.573 4.640 -0.003 0.000 0.202 173 D C 0.512 176.809 176.300 -0.005 0.000 0.975 173 D CA 1.559 55.558 54.000 -0.002 0.000 0.839 173 D CB 0.109 40.916 40.800 0.012 0.000 0.996 173 D HN 0.389 nan 8.370 nan 0.000 0.464 174 N N 0.131 118.832 118.700 0.002 0.000 2.491 174 N HA 0.179 4.917 4.740 -0.003 0.000 0.274 174 N C -2.259 173.247 175.510 -0.007 0.000 1.023 174 N CA -1.870 51.179 53.050 -0.002 0.000 0.902 174 N CB 2.334 40.827 38.487 0.010 0.000 1.267 174 N HN -0.350 nan 8.380 nan 0.000 0.503 175 P HA -0.141 nan 4.420 nan 0.000 0.216 175 P C 0.940 178.224 177.300 -0.027 0.000 1.157 175 P CA 1.595 64.636 63.100 -0.098 0.000 0.880 175 P CB 0.256 31.872 31.700 -0.140 0.000 0.791 176 T N -0.989 113.555 114.554 -0.017 0.000 2.684 176 T HA -0.215 4.134 4.350 -0.003 0.000 0.267 176 T C 2.081 176.785 174.700 0.006 0.000 1.036 176 T CA 2.487 64.584 62.100 -0.005 0.000 1.148 176 T CB -0.908 67.957 68.868 -0.004 0.000 0.863 176 T HN 0.229 nan 8.240 nan 0.000 0.436 177 K N 1.016 121.426 120.400 0.017 0.000 2.002 177 K HA -0.021 4.297 4.320 -0.003 0.000 0.209 177 K C 1.902 178.508 176.600 0.011 0.000 1.048 177 K CA 1.723 58.019 56.287 0.015 0.000 0.930 177 K CB -1.523 30.992 32.500 0.026 0.000 0.714 177 K HN 0.433 nan 8.250 nan 0.000 0.438 178 F N 1.593 121.483 119.950 -0.100 0.000 2.126 178 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 178 F C 2.402 178.130 175.800 -0.120 0.000 1.096 178 F CA 2.064 59.977 58.000 -0.145 0.000 1.255 178 F CB 0.082 38.949 39.000 -0.222 0.000 0.997 178 F HN 0.170 nan 8.300 nan 0.000 0.479 179 K N -0.425 119.992 120.400 0.028 0.000 2.063 179 K HA -0.224 4.095 4.320 -0.003 0.000 0.208 179 K C 2.088 178.675 176.600 -0.021 0.000 1.048 179 K CA 1.540 57.824 56.287 -0.005 0.000 0.928 179 K CB -0.191 32.309 32.500 0.000 0.000 0.713 179 K HN 0.282 nan 8.250 nan 0.000 0.442 180 Q N 0.618 120.394 119.800 -0.040 0.000 2.084 180 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 180 Q C 2.183 178.135 176.000 -0.081 0.000 0.978 180 Q CA 1.075 56.856 55.803 -0.038 0.000 0.844 180 Q CB -0.551 28.169 28.738 -0.030 0.000 0.898 180 Q HN 0.250 nan 8.270 nan 0.000 0.426 181 L N -0.335 120.782 121.223 -0.177 0.000 2.017 181 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 181 L C 2.266 178.990 176.870 -0.243 0.000 1.073 181 L CA 1.808 56.500 54.840 -0.246 0.000 0.745 181 L CB -1.052 40.760 42.059 -0.412 0.000 0.894 181 L HN 0.154 nan 8.230 nan 0.000 0.432 182 Y N 0.319 120.325 120.300 -0.490 0.000 2.181 182 Y HA -0.239 4.309 4.550 -0.004 0.000 0.288 182 Y C 2.733 178.580 175.900 -0.087 0.000 1.146 182 Y CA 1.933 59.842 58.100 -0.319 0.000 1.164 182 Y CB -0.094 38.174 38.460 -0.319 0.000 0.982 182 Y HN 0.179 nan 8.280 nan 0.000 0.515 183 R N -0.383 120.185 120.500 0.115 0.000 2.070 183 R HA -0.183 4.155 4.340 -0.003 0.000 0.233 183 R C 2.525 178.820 176.300 -0.008 0.000 1.137 183 R CA 1.297 57.451 56.100 0.089 0.000 0.945 183 R CB -0.786 29.567 30.300 0.089 0.000 0.845 183 R HN 0.406 nan 8.270 nan 0.000 0.430 184 A N 0.992 123.791 122.820 -0.035 0.000 1.940 184 A HA -0.210 4.109 4.320 -0.003 0.000 0.219 184 A C 2.133 179.675 177.584 -0.070 0.000 1.176 184 A CA 1.527 53.536 52.037 -0.047 0.000 0.631 184 A CB -0.359 18.613 19.000 -0.047 0.000 0.814 184 A HN 0.091 nan 8.150 nan 0.000 0.446 185 R N -0.594 119.842 120.500 -0.106 0.000 2.090 185 R HA 0.081 4.419 4.340 -0.003 0.000 0.228 185 R C 2.095 178.295 176.300 -0.167 0.000 1.110 185 R CA 1.639 57.659 56.100 -0.133 0.000 0.973 185 R CB -0.580 29.642 30.300 -0.131 0.000 0.869 185 R HN 0.618 nan 8.270 nan 0.000 0.440 186 M N 0.308 119.795 119.600 -0.189 0.000 2.149 186 M HA -0.168 4.311 4.480 -0.003 0.000 0.261 186 M C 0.925 177.175 176.300 -0.084 0.000 1.064 186 M CA 1.452 56.669 55.300 -0.138 0.000 1.102 186 M CB -0.273 32.287 32.600 -0.068 0.000 1.369 186 M HN 0.061 nan 8.290 nan 0.000 0.408 187 N N -0.548 118.112 118.700 -0.067 0.000 2.571 187 N HA -0.040 4.698 4.740 -0.003 0.000 0.189 187 N C 1.210 176.690 175.510 -0.049 0.000 1.154 187 N CA 0.850 53.870 53.050 -0.050 0.000 0.907 187 N CB -0.125 38.339 38.487 -0.039 0.000 0.977 187 N HN 0.271 nan 8.380 nan 0.000 0.449 188 T N 0.233 114.751 114.554 -0.061 0.000 3.014 188 T HA 0.268 4.616 4.350 -0.003 0.000 0.250 188 T C 0.820 175.489 174.700 -0.052 0.000 1.060 188 T CA -0.265 61.802 62.100 -0.055 0.000 1.040 188 T CB 0.440 69.269 68.868 -0.065 0.000 0.971 188 T HN 0.047 nan 8.240 nan 0.000 0.497 189 L N 2.392 123.580 121.223 -0.058 0.000 2.485 189 L HA 0.138 4.476 4.340 -0.003 0.000 0.275 189 L C 0.900 177.755 176.870 -0.025 0.000 1.207 189 L CA -0.072 54.742 54.840 -0.043 0.000 0.855 189 L CB 0.252 42.287 42.059 -0.040 0.000 1.114 189 L HN 0.205 nan 8.230 nan 0.000 0.485 190 E N 2.694 122.886 120.200 -0.013 0.000 2.493 190 E HA 0.018 4.367 4.350 -0.003 0.000 0.255 190 E C -0.752 175.848 176.600 -0.000 0.000 0.999 190 E CA -0.031 56.366 56.400 -0.005 0.000 0.934 190 E CB 0.603 30.304 29.700 0.002 0.000 0.940 190 E HN 0.236 nan 8.360 nan 0.000 0.473 191 M N 3.778 123.376 119.600 -0.004 0.000 2.151 191 M HA 0.195 4.673 4.480 -0.003 0.000 0.290 191 M C -0.998 175.302 176.300 -0.000 0.000 0.965 191 M CA -0.567 54.731 55.300 -0.004 0.000 0.930 191 M CB 1.716 34.306 32.600 -0.016 0.000 1.560 191 M HN 0.377 nan 8.290 nan 0.000 0.438 192 T N 2.284 116.843 114.554 0.009 0.000 2.942 192 T HA 0.705 5.053 4.350 -0.003 0.000 0.289 192 T C -2.353 172.358 174.700 0.018 0.000 1.044 192 T CA -1.778 60.330 62.100 0.013 0.000 1.023 192 T CB 1.247 70.127 68.868 0.021 0.000 1.123 192 T HN 0.410 nan 8.240 nan 0.000 0.512 193 P HA -0.143 nan 4.420 nan 0.000 0.216 193 P C 1.516 178.874 177.300 0.096 0.000 1.150 193 P CA 0.847 63.973 63.100 0.042 0.000 0.843 193 P CB 0.129 31.863 31.700 0.056 0.000 0.787 194 E N 0.141 120.390 120.200 0.080 0.000 2.051 194 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 194 E C 1.810 178.461 176.600 0.084 0.000 0.991 194 E CA 1.497 57.947 56.400 0.083 0.000 0.799 194 E CB -0.559 29.170 29.700 0.049 0.000 0.748 194 E HN 0.031 nan 8.360 nan 0.000 0.449 195 V N 1.680 121.629 119.914 0.059 0.000 2.358 195 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 195 V C 2.713 178.835 176.094 0.046 0.000 1.047 195 V CA 1.946 64.278 62.300 0.052 0.000 1.035 195 V CB -0.561 31.287 31.823 0.041 0.000 0.658 195 V HN 0.221 nan 8.190 nan 0.000 0.452 196 K N -1.051 119.366 120.400 0.027 0.000 2.097 196 K HA -0.195 4.123 4.320 -0.003 0.000 0.205 196 K C 2.329 178.924 176.600 -0.007 0.000 1.050 196 K CA 1.198 57.477 56.287 -0.013 0.000 0.938 196 K CB -0.198 32.268 32.500 -0.057 0.000 0.718 196 K HN 0.479 nan 8.250 nan 0.000 0.442 197 H N 0.841 119.903 119.070 -0.013 0.000 2.319 197 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 197 H C 2.104 177.424 175.328 -0.014 0.000 1.092 197 H CA 1.648 57.688 56.048 -0.014 0.000 1.302 197 H CB 0.275 30.031 29.762 -0.011 0.000 1.373 197 H HN 0.206 nan 8.280 nan 0.000 0.497 198 R N -0.353 120.227 120.500 0.133 0.000 2.093 198 R HA -0.023 4.316 4.340 -0.003 0.000 0.224 198 R C 2.522 178.848 176.300 0.043 0.000 1.101 198 R CA 0.810 56.947 56.100 0.063 0.000 0.979 198 R CB -0.144 30.175 30.300 0.032 0.000 0.877 198 R HN 0.058 nan 8.270 nan 0.000 0.441 199 V N 1.485 121.424 119.914 0.041 0.000 2.287 199 V HA -0.285 3.834 4.120 -0.003 0.000 0.248 199 V C 2.693 178.789 176.094 0.003 0.000 1.053 199 V CA 2.489 64.805 62.300 0.027 0.000 1.027 199 V CB -0.849 30.984 31.823 0.017 0.000 0.646 199 V HN 0.560 nan 8.190 nan 0.000 0.447 200 T N -2.034 112.517 114.554 -0.005 0.000 2.821 200 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 200 T C 1.732 176.442 174.700 0.018 0.000 1.046 200 T CA 1.545 63.636 62.100 -0.015 0.000 1.139 200 T CB -0.277 68.570 68.868 -0.035 0.000 0.871 200 T HN 0.392 nan 8.240 nan 0.000 0.454 201 E N 1.469 121.690 120.200 0.035 0.000 2.110 201 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 201 E C 2.166 178.774 176.600 0.013 0.000 0.988 201 E CA 1.241 57.660 56.400 0.031 0.000 0.804 201 E CB -0.354 29.366 29.700 0.034 0.000 0.745 201 E HN 0.646 nan 8.360 nan 0.000 0.458 202 E N -0.334 119.868 120.200 0.004 0.000 2.152 202 E HA -0.012 4.337 4.350 -0.003 0.000 0.192 202 E C 1.755 178.303 176.600 -0.088 0.000 0.983 202 E CA 1.166 57.550 56.400 -0.027 0.000 0.818 202 E CB -0.361 29.343 29.700 0.006 0.000 0.758 202 E HN 0.263 nan 8.360 nan 0.000 0.467 203 A N 0.757 123.570 122.820 -0.013 0.000 1.902 203 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 203 A C 2.042 179.752 177.584 0.210 0.000 1.181 203 A CA 1.835 53.930 52.037 0.096 0.000 0.623 203 A CB -0.428 18.689 19.000 0.195 0.000 0.818 203 A HN 0.199 nan 8.150 nan 0.000 0.443 204 K N -0.742 119.737 120.400 0.132 0.000 2.063 204 K HA -0.104 4.215 4.320 -0.003 0.000 0.208 204 K C 2.094 178.753 176.600 0.098 0.000 1.048 204 K CA 1.896 58.253 56.287 0.117 0.000 0.928 204 K CB -0.464 32.061 32.500 0.042 0.000 0.713 204 K HN 0.480 nan 8.250 nan 0.000 0.442 205 T N 0.873 115.441 114.554 0.022 0.000 2.720 205 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 205 T C 1.968 176.605 174.700 -0.104 0.000 1.037 205 T CA 1.398 63.479 62.100 -0.032 0.000 1.144 205 T CB -0.362 68.483 68.868 -0.039 0.000 0.864 205 T HN 0.353 nan 8.240 nan 0.000 0.444 206 A N 0.905 123.623 122.820 -0.169 0.000 1.883 206 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 206 A C 2.008 179.440 177.584 -0.255 0.000 1.186 206 A CA 1.467 53.322 52.037 -0.303 0.000 0.624 206 A CB -1.109 17.645 19.000 -0.409 0.000 0.822 206 A HN 0.465 nan 8.150 nan 0.000 0.444 207 F N -0.881 118.997 119.950 -0.119 0.000 2.126 207 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 207 F C 2.098 177.845 175.800 -0.088 0.000 1.096 207 F CA 1.575 59.541 58.000 -0.056 0.000 1.255 207 F CB -0.319 38.688 39.000 0.012 0.000 0.997 207 F HN 0.268 nan 8.300 nan 0.000 0.479 208 L N 0.021 121.288 121.223 0.073 0.000 2.056 208 L HA -0.158 4.181 4.340 -0.003 0.000 0.207 208 L C 2.061 178.870 176.870 -0.101 0.000 1.078 208 L CA 1.642 56.488 54.840 0.009 0.000 0.749 208 L CB -0.899 41.164 42.059 0.007 0.000 0.901 208 L HN 0.107 nan 8.230 nan 0.000 0.433 209 L N -0.337 120.729 121.223 -0.262 0.000 2.081 209 L HA -0.268 4.071 4.340 -0.003 0.000 0.212 209 L C 2.412 179.009 176.870 -0.456 0.000 1.080 209 L CA 1.462 56.020 54.840 -0.470 0.000 0.754 209 L CB -0.821 40.661 42.059 -0.961 0.000 0.893 209 L HN 0.435 nan 8.230 nan 0.000 0.433 210 N N 0.236 118.690 118.700 -0.410 0.000 2.106 210 N HA -0.122 4.617 4.740 -0.003 0.000 0.188 210 N C 1.988 177.354 175.510 -0.240 0.000 1.029 210 N CA 1.380 54.234 53.050 -0.327 0.000 0.848 210 N CB -0.109 38.283 38.487 -0.158 0.000 1.007 210 N HN 0.298 nan 8.380 nan 0.000 0.423 211 I N 1.971 122.543 120.570 0.002 0.000 2.194 211 I HA -0.264 3.905 4.170 -0.003 0.000 0.246 211 I C 2.093 178.238 176.117 0.046 0.000 1.093 211 I CA 1.370 62.744 61.300 0.124 0.000 1.355 211 I CB -0.179 37.897 38.000 0.126 0.000 1.046 211 I HN 0.172 nan 8.210 nan 0.000 0.413 212 E N 0.210 120.390 120.200 -0.034 0.000 2.106 212 E HA -0.232 4.116 4.350 -0.003 0.000 0.192 212 E C 2.099 178.652 176.600 -0.078 0.000 0.984 212 E CA 0.909 57.291 56.400 -0.030 0.000 0.806 212 E CB -0.148 29.547 29.700 -0.009 0.000 0.750 212 E HN 0.311 nan 8.360 nan 0.000 0.458 213 L N 0.496 121.604 121.223 -0.193 0.000 1.989 213 L HA -0.194 4.144 4.340 -0.003 0.000 0.211 213 L C 1.936 178.637 176.870 -0.282 0.000 1.071 213 L CA 1.768 56.440 54.840 -0.279 0.000 0.749 213 L CB -0.451 41.341 42.059 -0.445 0.000 0.890 213 L HN -0.001 nan 8.230 nan 0.000 0.431 214 F N 0.196 120.083 119.950 -0.104 0.000 2.186 214 F HA -0.121 4.404 4.527 -0.003 0.000 0.299 214 F C 2.510 178.270 175.800 -0.068 0.000 1.090 214 F CA 1.343 59.236 58.000 -0.180 0.000 1.307 214 F CB -0.930 38.034 39.000 -0.061 0.000 1.019 214 F HN 0.210 nan 8.300 nan 0.000 0.489 215 E N -0.041 120.249 120.200 0.150 0.000 2.077 215 E HA -0.230 4.119 4.350 -0.003 0.000 0.193 215 E C 2.219 178.863 176.600 0.073 0.000 0.989 215 E CA 1.222 57.692 56.400 0.118 0.000 0.800 215 E CB -0.201 29.550 29.700 0.085 0.000 0.746 215 E HN 0.473 nan 8.360 nan 0.000 0.452 216 E N 0.740 120.953 120.200 0.023 0.000 2.051 216 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 216 E C 2.121 178.730 176.600 0.015 0.000 0.991 216 E CA 0.853 57.256 56.400 0.006 0.000 0.799 216 E CB -0.006 29.678 29.700 -0.026 0.000 0.748 216 E HN 0.222 nan 8.360 nan 0.000 0.449 217 L N 0.551 121.759 121.223 -0.025 0.000 2.017 217 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 217 L C 2.898 179.835 176.870 0.111 0.000 1.073 217 L CA 1.332 56.155 54.840 -0.028 0.000 0.745 217 L CB -0.625 41.291 42.059 -0.238 0.000 0.894 217 L HN 0.228 nan 8.230 nan 0.000 0.432 218 Q N 0.610 120.530 119.800 0.200 0.000 2.096 218 Q HA -0.243 4.096 4.340 -0.003 0.000 0.208 218 Q C 2.171 178.277 176.000 0.177 0.000 0.993 218 Q CA 2.480 58.471 55.803 0.314 0.000 0.862 218 Q CB -0.338 28.594 28.738 0.323 0.000 0.915 218 Q HN 0.455 nan 8.270 nan 0.000 0.416 219 A N -0.096 122.796 122.820 0.119 0.000 1.898 219 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 219 A C 2.154 179.783 177.584 0.075 0.000 1.181 219 A CA 1.367 53.454 52.037 0.082 0.000 0.620 219 A CB -0.759 18.276 19.000 0.057 0.000 0.819 219 A HN 0.467 nan 8.150 nan 0.000 0.442 220 L N -0.843 120.425 121.223 0.075 0.000 2.191 220 L HA -0.148 4.191 4.340 -0.003 0.000 0.212 220 L C 2.220 179.140 176.870 0.084 0.000 1.103 220 L CA 0.875 55.757 54.840 0.069 0.000 0.769 220 L CB -0.313 41.783 42.059 0.063 0.000 0.908 220 L HN 0.386 nan 8.230 nan 0.000 0.438 221 L N -1.468 119.823 121.223 0.113 0.000 2.416 221 L HA 0.047 4.385 4.340 -0.003 0.000 0.216 221 L C 1.260 178.182 176.870 0.087 0.000 1.098 221 L CA 0.230 55.139 54.840 0.115 0.000 0.840 221 L CB -0.214 41.946 42.059 0.169 0.000 0.981 221 L HN 0.340 nan 8.230 nan 0.000 0.462 222 T N 0.000 114.604 114.554 0.083 0.000 3.816 222 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 222 T CA 0.000 62.138 62.100 0.063 0.000 1.349 222 T CB 0.000 68.907 68.868 0.065 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658