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 1p7g_1_S DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.590 174.600 -0.016 0.000 1.055 12 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 12 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 13 V N 4.133 124.038 119.914 -0.015 0.000 2.709 13 V HA 0.893 5.013 4.120 -0.000 0.000 0.308 13 V C 0.010 176.102 176.094 -0.003 0.000 1.062 13 V CA -0.216 62.078 62.300 -0.010 0.000 0.901 13 V CB 1.947 33.760 31.823 -0.017 0.000 1.003 13 V HN 1.069 nan 8.190 nan 0.000 0.425 14 T N -0.023 114.532 114.554 0.002 0.000 2.916 14 T HA 0.812 5.162 4.350 -0.000 0.000 0.305 14 T C -0.560 174.145 174.700 0.009 0.000 1.119 14 T CA -0.510 61.592 62.100 0.003 0.000 1.008 14 T CB 2.120 70.985 68.868 -0.004 0.000 1.129 14 T HN 0.885 nan 8.240 nan 0.000 0.480 15 T N -0.033 114.526 114.554 0.008 0.000 2.900 15 T HA 0.682 5.031 4.350 -0.000 0.000 0.295 15 T C -0.927 173.761 174.700 -0.020 0.000 1.044 15 T CA -1.168 60.940 62.100 0.013 0.000 0.995 15 T CB 1.650 70.542 68.868 0.041 0.000 1.072 15 T HN 0.614 nan 8.240 nan 0.000 0.473 16 K N 2.500 122.870 120.400 -0.050 0.000 2.201 16 K HA 0.500 4.820 4.320 -0.000 0.000 0.278 16 K C 0.028 176.488 176.600 -0.233 0.000 1.027 16 K CA -0.787 55.417 56.287 -0.139 0.000 0.909 16 K CB 1.094 33.489 32.500 -0.175 0.000 1.062 16 K HN 0.494 nan 8.250 nan 0.000 0.465 17 R N 1.560 121.915 120.500 -0.240 0.000 2.700 17 R HA 0.448 4.788 4.340 -0.000 0.000 0.253 17 R C -0.157 175.884 176.300 -0.432 0.000 1.091 17 R CA -0.765 55.204 56.100 -0.218 0.000 1.104 17 R CB 0.188 30.453 30.300 -0.059 0.000 1.202 17 R HN 0.454 nan 8.270 nan 0.000 0.532 18 Y N -1.037 119.254 120.300 -0.014 0.000 2.549 18 Y HA 0.516 5.066 4.550 -0.000 0.000 0.339 18 Y C 0.739 176.575 175.900 -0.107 0.000 1.053 18 Y CA -0.562 57.519 58.100 -0.032 0.000 1.105 18 Y CB 1.982 40.372 38.460 -0.116 0.000 1.258 18 Y HN 0.608 nan 8.280 nan 0.000 0.478 19 T N -0.922 113.674 114.554 0.070 0.000 2.903 19 T HA 0.503 4.853 4.350 -0.000 0.000 0.299 19 T C -1.366 173.330 174.700 -0.007 0.000 1.093 19 T CA -0.960 61.136 62.100 -0.007 0.000 1.002 19 T CB 1.399 70.275 68.868 0.014 0.000 1.127 19 T HN 0.531 nan 8.240 nan 0.000 0.488 20 L N 4.090 125.249 121.223 -0.107 0.000 2.433 20 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 20 L C -2.056 174.790 176.870 -0.040 0.000 1.128 20 L CA -1.228 53.485 54.840 -0.211 0.000 0.875 20 L CB 0.006 41.868 42.059 -0.328 0.000 1.171 20 L HN 0.536 nan 8.230 nan 0.000 0.463 21 P HA 0.362 nan 4.420 nan 0.000 0.278 21 P C -2.780 174.646 177.300 0.210 0.000 1.238 21 P CA -1.669 61.532 63.100 0.167 0.000 0.794 21 P CB 0.474 32.334 31.700 0.266 0.000 0.955 22 P HA 0.195 nan 4.420 nan 0.000 0.274 22 P C 0.137 177.320 177.300 -0.194 0.000 1.231 22 P CA -0.130 62.948 63.100 -0.036 0.000 0.790 22 P CB 0.436 32.082 31.700 -0.090 0.000 0.951 23 L N 4.148 125.032 121.223 -0.565 0.000 2.473 23 L HA 0.089 4.429 4.340 -0.000 0.000 0.268 23 L C -1.271 175.228 176.870 -0.618 0.000 1.215 23 L CA -1.125 53.265 54.840 -0.750 0.000 0.823 23 L CB -0.005 41.440 42.059 -1.024 0.000 1.099 23 L HN 0.353 nan 8.230 nan 0.000 0.483 24 P HA 0.074 nan 4.420 nan 0.000 0.257 24 P C -1.447 175.633 177.300 -0.367 0.000 1.281 24 P CA 0.441 63.278 63.100 -0.438 0.000 0.826 24 P CB 0.158 31.731 31.700 -0.211 0.000 1.237 25 Y N -4.004 116.223 120.300 -0.122 0.000 2.750 25 Y HA 0.712 5.262 4.550 -0.000 0.000 0.335 25 Y C -0.630 175.153 175.900 -0.196 0.000 1.252 25 Y CA -2.935 55.095 58.100 -0.117 0.000 1.064 25 Y CB -0.002 38.423 38.460 -0.057 0.000 1.321 25 Y HN -0.243 nan 8.280 nan 0.000 0.451 26 A N 0.310 123.183 122.820 0.087 0.000 2.407 26 A HA 0.330 4.650 4.320 -0.000 0.000 0.248 26 A C 0.083 177.709 177.584 0.070 0.000 1.082 26 A CA -0.291 51.716 52.037 -0.050 0.000 0.785 26 A CB -0.318 18.676 19.000 -0.009 0.000 1.020 26 A HN 0.781 nan 8.150 nan 0.000 0.489 27 Y N 1.332 121.647 120.300 0.025 0.000 2.181 27 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 27 Y C 2.293 178.240 175.900 0.078 0.000 1.179 27 Y CA 2.295 60.415 58.100 0.034 0.000 1.179 27 Y CB -0.360 38.100 38.460 0.001 0.000 0.973 27 Y HN 0.845 nan 8.280 nan 0.000 0.519 28 N N -0.105 118.724 118.700 0.215 0.000 2.322 28 N HA 0.130 4.870 4.740 -0.000 0.000 0.194 28 N C 1.379 176.941 175.510 0.086 0.000 1.126 28 N CA 0.726 53.857 53.050 0.135 0.000 0.845 28 N CB -0.403 38.142 38.487 0.097 0.000 0.976 28 N HN 0.212 nan 8.380 nan 0.000 0.475 29 A N 0.293 123.165 122.820 0.086 0.000 2.070 29 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 29 A C 1.596 179.143 177.584 -0.063 0.000 1.159 29 A CA 0.749 52.787 52.037 0.002 0.000 0.656 29 A CB -0.222 18.774 19.000 -0.006 0.000 0.800 29 A HN 0.224 nan 8.150 nan 0.000 0.453 30 L N 0.148 121.359 121.223 -0.020 0.000 2.667 30 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 30 L C 0.471 177.406 176.870 0.108 0.000 1.138 30 L CA 0.099 54.960 54.840 0.035 0.000 0.921 30 L CB -0.276 41.817 42.059 0.056 0.000 1.180 30 L HN 0.336 nan 8.230 nan 0.000 0.487 31 E N 1.574 121.794 120.200 0.034 0.000 2.390 31 E HA 0.071 4.421 4.350 -0.000 0.000 0.261 31 E C -1.410 175.042 176.600 -0.247 0.000 1.076 31 E CA -1.191 55.177 56.400 -0.054 0.000 0.905 31 E CB 0.505 30.192 29.700 -0.022 0.000 0.984 31 E HN 0.014 nan 8.360 nan 0.000 0.427 32 P HA -0.017 nan 4.420 nan 0.000 0.257 32 P C 0.079 177.220 177.300 -0.265 0.000 1.325 32 P CA 0.468 63.369 63.100 -0.332 0.000 0.850 32 P CB 0.131 31.650 31.700 -0.302 0.000 1.324 33 Y N 0.814 121.216 120.300 0.171 0.000 2.314 33 Y HA 0.106 4.656 4.550 -0.000 0.000 0.293 33 Y C 1.608 177.754 175.900 0.410 0.000 1.129 33 Y CA 0.579 58.842 58.100 0.273 0.000 1.201 33 Y CB -0.269 38.305 38.460 0.190 0.000 0.999 33 Y HN -0.098 nan 8.280 nan 0.000 0.541 34 I N 0.110 120.935 120.570 0.425 0.000 2.548 34 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 34 I C -0.338 175.953 176.117 0.290 0.000 1.103 34 I CA -1.080 60.494 61.300 0.457 0.000 1.049 34 I CB 1.730 40.042 38.000 0.520 0.000 1.232 34 I HN -0.126 nan 8.210 nan 0.000 0.429 35 S N 4.149 119.993 115.700 0.240 0.000 2.563 35 S HA 0.228 4.698 4.470 -0.000 0.000 0.284 35 S C 1.289 175.986 174.600 0.163 0.000 1.331 35 S CA 0.096 58.386 58.200 0.150 0.000 1.047 35 S CB 1.613 64.875 63.200 0.104 0.000 0.859 35 S HN 0.769 nan 8.310 nan 0.000 0.514 36 A N 1.651 124.543 122.820 0.120 0.000 1.972 36 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 36 A C 2.142 179.758 177.584 0.053 0.000 1.169 36 A CA 1.634 53.744 52.037 0.121 0.000 0.635 36 A CB -1.046 18.019 19.000 0.110 0.000 0.810 36 A HN 1.041 nan 8.150 nan 0.000 0.446 37 E N -0.129 120.098 120.200 0.046 0.000 2.051 37 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 37 E C 0.778 177.410 176.600 0.053 0.000 0.991 37 E CA 0.452 56.861 56.400 0.014 0.000 0.799 37 E CB -0.235 29.483 29.700 0.029 0.000 0.748 37 E HN 0.644 nan 8.360 nan 0.000 0.449 41 L N 0.833 122.047 121.223 -0.014 0.000 2.027 41 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 41 L C 2.313 179.330 176.870 0.244 0.000 1.074 41 L CA 1.971 56.852 54.840 0.070 0.000 0.745 41 L CB -0.518 41.601 42.059 0.101 0.000 0.898 41 L HN 0.419 nan 8.230 nan 0.000 0.433 42 H N -1.467 117.782 119.070 0.299 0.000 2.319 42 H HA -0.250 4.306 4.556 -0.000 0.000 0.299 42 H C 2.449 178.087 175.328 0.517 0.000 1.092 42 H CA 1.803 58.151 56.048 0.501 0.000 1.302 42 H CB 0.204 30.399 29.762 0.723 0.000 1.373 42 H HN 0.346 nan 8.280 nan 0.000 0.497 43 H N 0.425 119.711 119.070 0.360 0.000 2.317 43 H HA -0.045 4.511 4.556 -0.000 0.000 0.304 43 H C 1.956 177.348 175.328 0.108 0.000 1.067 43 H CA 1.412 57.575 56.048 0.192 0.000 1.352 43 H CB 0.251 29.889 29.762 -0.206 0.000 1.398 43 H HN 0.503 nan 8.280 nan 0.000 0.510 44 Q N -0.317 119.565 119.800 0.137 0.000 2.311 44 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 44 Q C 1.762 177.706 176.000 -0.092 0.000 0.954 44 Q CA 0.680 56.491 55.803 0.013 0.000 0.885 44 Q CB 0.539 29.307 28.738 0.049 0.000 0.963 44 Q HN 0.301 nan 8.270 nan 0.000 0.471 45 K N -0.861 119.466 120.400 -0.121 0.000 2.309 45 K HA 0.096 4.416 4.320 -0.000 0.000 0.210 45 K C 1.864 178.226 176.600 -0.397 0.000 1.114 45 K CA 0.579 56.701 56.287 -0.275 0.000 0.912 45 K CB -0.281 31.993 32.500 -0.377 0.000 1.198 45 K HN 0.196 nan 8.250 nan 0.000 0.471 46 H N 0.380 119.319 119.070 -0.219 0.000 2.299 46 H HA -0.063 4.493 4.556 -0.000 0.000 0.302 46 H C 2.160 177.114 175.328 -0.624 0.000 1.078 46 H CA 1.584 57.353 56.048 -0.464 0.000 1.323 46 H CB -0.216 29.269 29.762 -0.462 0.000 1.381 46 H HN 0.425 nan 8.280 nan 0.000 0.498 47 H N 0.361 119.269 119.070 -0.270 0.000 2.389 47 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 47 H C 2.430 177.629 175.328 -0.215 0.000 1.081 47 H CA 1.034 56.948 56.048 -0.223 0.000 1.345 47 H CB 0.484 30.248 29.762 0.003 0.000 1.393 47 H HN 0.157 nan 8.280 nan 0.000 0.520 48 Q N 0.551 120.249 119.800 -0.170 0.000 2.170 48 Q HA -0.063 4.276 4.340 -0.000 0.000 0.203 48 Q C 2.425 178.310 176.000 -0.192 0.000 0.976 48 Q CA 1.669 57.345 55.803 -0.212 0.000 0.858 48 Q CB -0.638 27.980 28.738 -0.201 0.000 0.907 48 Q HN 0.552 nan 8.270 nan 0.000 0.433 49 G N -1.074 107.555 108.800 -0.285 0.000 2.408 49 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 49 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 49 G C 0.784 175.589 174.900 -0.160 0.000 1.150 49 G CA 0.901 45.839 45.100 -0.270 0.000 0.776 49 G HN 0.409 nan 8.290 nan 0.000 0.542 50 Y N 0.587 120.943 120.300 0.094 0.000 2.263 50 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 50 Y C 2.925 178.821 175.900 -0.007 0.000 1.130 50 Y CA -0.067 58.127 58.100 0.157 0.000 1.179 50 Y CB -0.929 37.563 38.460 0.053 0.000 0.998 50 Y HN 0.031 nan 8.280 nan 0.000 0.532 51 V N 0.780 120.715 119.914 0.036 0.000 2.255 51 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 51 V C 2.033 178.065 176.094 -0.103 0.000 1.051 51 V CA 2.168 64.379 62.300 -0.149 0.000 1.018 51 V CB -0.686 31.000 31.823 -0.228 0.000 0.641 51 V HN 0.406 nan 8.190 nan 0.000 0.445 52 N N 1.101 119.734 118.700 -0.111 0.000 2.094 52 N HA -0.147 4.592 4.740 -0.000 0.000 0.191 52 N C 1.866 177.271 175.510 -0.175 0.000 1.023 52 N CA 1.782 54.763 53.050 -0.115 0.000 0.857 52 N CB -0.949 37.470 38.487 -0.113 0.000 1.013 52 N HN 0.535 nan 8.380 nan 0.000 0.426 53 G N 0.199 108.789 108.800 -0.351 0.000 2.422 53 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 53 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 53 G C 1.631 176.306 174.900 -0.375 0.000 1.140 53 G CA 1.048 45.654 45.100 -0.824 0.000 0.775 53 G HN 0.481 nan 8.290 nan 0.000 0.545 54 A N 1.317 124.069 122.820 -0.114 0.000 1.872 54 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 54 A C 2.274 179.903 177.584 0.074 0.000 1.187 54 A CA 1.616 53.672 52.037 0.032 0.000 0.614 54 A CB -0.392 18.570 19.000 -0.064 0.000 0.826 54 A HN 0.312 nan 8.150 nan 0.000 0.442 55 N N 0.633 119.372 118.700 0.064 0.000 2.166 55 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 55 N C 1.874 177.409 175.510 0.042 0.000 1.019 55 N CA 1.445 54.544 53.050 0.082 0.000 0.856 55 N CB -0.519 37.997 38.487 0.048 0.000 0.993 55 N HN 0.476 nan 8.380 nan 0.000 0.426 56 A N 1.183 124.002 122.820 -0.003 0.000 1.877 56 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 56 A C 2.410 180.016 177.584 0.037 0.000 1.186 56 A CA 1.959 53.996 52.037 0.001 0.000 0.620 56 A CB -0.882 18.096 19.000 -0.036 0.000 0.822 56 A HN 0.307 nan 8.150 nan 0.000 0.443 57 A N -0.304 122.549 122.820 0.055 0.000 1.902 57 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 57 A C 2.177 179.817 177.584 0.093 0.000 1.181 57 A CA 1.548 53.639 52.037 0.089 0.000 0.623 57 A CB -0.649 18.429 19.000 0.130 0.000 0.818 57 A HN 0.477 nan 8.150 nan 0.000 0.443 58 L N -0.971 120.315 121.223 0.104 0.000 2.083 58 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 58 L C 2.644 179.568 176.870 0.091 0.000 1.083 58 L CA 1.601 56.509 54.840 0.112 0.000 0.752 58 L CB -0.425 41.718 42.059 0.139 0.000 0.899 58 L HN 0.428 nan 8.230 nan 0.000 0.433 59 E N 0.855 121.099 120.200 0.072 0.000 2.077 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 59 E C 2.070 178.713 176.600 0.072 0.000 0.989 59 E CA 1.516 57.952 56.400 0.059 0.000 0.800 59 E CB 0.051 29.777 29.700 0.042 0.000 0.746 59 E HN 0.289 nan 8.360 nan 0.000 0.452 60 K N -0.255 120.190 120.400 0.076 0.000 2.097 60 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 60 K C 2.259 178.939 176.600 0.133 0.000 1.050 60 K CA 1.184 57.524 56.287 0.087 0.000 0.938 60 K CB -0.178 32.362 32.500 0.066 0.000 0.718 60 K HN 0.171 nan 8.250 nan 0.000 0.442 61 L N 0.959 122.262 121.223 0.134 0.000 2.083 61 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 61 L C 2.622 179.618 176.870 0.210 0.000 1.083 61 L CA 1.237 56.196 54.840 0.197 0.000 0.752 61 L CB -0.313 41.840 42.059 0.156 0.000 0.899 61 L HN 0.301 nan 8.230 nan 0.000 0.433 62 E N 0.631 120.908 120.200 0.129 0.000 2.031 62 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 62 E C 2.154 178.798 176.600 0.073 0.000 0.994 62 E CA 1.339 57.789 56.400 0.084 0.000 0.800 62 E CB 0.120 29.855 29.700 0.058 0.000 0.752 62 E HN 0.353 nan 8.360 nan 0.000 0.447 63 K N -0.195 120.259 120.400 0.089 0.000 2.103 63 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 63 K C 2.076 178.737 176.600 0.102 0.000 1.048 63 K CA 1.458 57.792 56.287 0.078 0.000 0.930 63 K CB -0.352 32.197 32.500 0.082 0.000 0.716 63 K HN 0.202 nan 8.250 nan 0.000 0.444 64 F N 2.037 121.999 119.950 0.020 0.000 2.186 64 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 64 F C 1.891 177.701 175.800 0.018 0.000 1.090 64 F CA 1.287 59.298 58.000 0.019 0.000 1.307 64 F CB -0.018 38.996 39.000 0.023 0.000 1.019 64 F HN -0.178 nan 8.300 nan 0.000 0.489 65 R N 0.333 120.693 120.500 -0.234 0.000 2.148 65 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 65 R C 1.695 177.865 176.300 -0.216 0.000 1.088 65 R CA 1.065 56.972 56.100 -0.321 0.000 0.985 65 R CB -0.255 29.994 30.300 -0.085 0.000 0.880 65 R HN 0.253 nan 8.270 nan 0.000 0.451 66 K N 0.100 120.428 120.400 -0.119 0.000 2.522 66 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 66 K C 0.582 177.129 176.600 -0.088 0.000 1.026 66 K CA 0.447 56.687 56.287 -0.078 0.000 1.119 66 K CB 0.559 33.040 32.500 -0.031 0.000 0.856 66 K HN 0.325 nan 8.250 nan 0.000 0.513 67 G N 2.134 110.844 108.800 -0.150 0.000 2.258 67 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.274 67 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.274 67 G C 0.428 175.302 174.900 -0.043 0.000 1.021 67 G CA 0.712 45.740 45.100 -0.120 0.000 0.798 67 G HN 0.524 nan 8.290 nan 0.000 0.507 68 E N -0.547 119.644 120.200 -0.015 0.000 2.318 68 E HA 0.457 4.806 4.350 -0.000 0.000 0.193 68 E C 1.235 177.861 176.600 0.043 0.000 0.998 68 E CA 0.832 57.241 56.400 0.015 0.000 0.859 68 E CB 0.328 30.040 29.700 0.020 0.000 0.812 68 E HN 0.983 nan 8.360 nan 0.000 0.492 69 A N 0.370 123.238 122.820 0.081 0.000 2.599 69 A HA 0.366 4.686 4.320 -0.000 0.000 0.290 69 A C -0.988 176.723 177.584 0.211 0.000 1.101 69 A CA -0.890 51.215 52.037 0.113 0.000 0.674 69 A CB 1.336 20.396 19.000 0.099 0.000 1.277 69 A HN -0.142 nan 8.150 nan 0.000 0.419 70 Q N -0.391 119.515 119.800 0.177 0.000 2.247 70 Q HA 0.672 5.012 4.340 -0.000 0.000 0.184 70 Q C -0.710 175.362 176.000 0.121 0.000 1.067 70 Q CA -0.243 55.689 55.803 0.214 0.000 1.115 70 Q CB 1.418 30.220 28.738 0.107 0.000 1.147 70 Q HN 0.796 nan 8.270 nan 0.000 0.599 71 I N 0.251 120.776 120.570 -0.075 0.000 2.731 71 I HA 0.051 4.221 4.170 -0.000 0.000 0.289 71 I C -1.440 174.546 176.117 -0.218 0.000 1.399 71 I CA -0.397 60.773 61.300 -0.217 0.000 1.048 71 I CB 2.155 39.839 38.000 -0.527 0.000 1.345 71 I HN 0.462 nan 8.210 nan 0.000 0.425 72 D N 7.504 127.827 120.400 -0.127 0.000 2.470 72 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 72 D C 1.130 177.358 176.300 -0.119 0.000 1.196 72 D CA -0.087 53.855 54.000 -0.096 0.000 0.979 72 D CB 0.650 41.421 40.800 -0.049 0.000 1.059 72 D HN 0.573 nan 8.370 nan 0.000 0.515 73 I N 4.282 124.748 120.570 -0.173 0.000 2.145 73 I HA -0.270 3.900 4.170 -0.000 0.000 0.244 73 I C 2.303 178.373 176.117 -0.078 0.000 1.075 73 I CA 1.574 62.776 61.300 -0.164 0.000 1.332 73 I CB -0.215 37.682 38.000 -0.171 0.000 1.033 73 I HN 0.374 nan 8.210 nan 0.000 0.410 74 R N 0.121 120.588 120.500 -0.054 0.000 2.081 74 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 74 R C 2.264 178.556 176.300 -0.013 0.000 1.131 74 R CA 1.509 57.594 56.100 -0.025 0.000 0.960 74 R CB -0.421 29.867 30.300 -0.021 0.000 0.856 74 R HN 0.468 nan 8.270 nan 0.000 0.436 75 A N 0.214 123.023 122.820 -0.018 0.000 1.858 75 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 75 A C 2.234 179.829 177.584 0.018 0.000 1.190 75 A CA 1.784 53.819 52.037 -0.002 0.000 0.617 75 A CB -0.624 18.372 19.000 -0.007 0.000 0.827 75 A HN 0.231 nan 8.150 nan 0.000 0.443 76 V N 0.179 120.096 119.914 0.005 0.000 2.515 76 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 76 V C 2.409 178.535 176.094 0.053 0.000 1.058 76 V CA 1.557 63.876 62.300 0.031 0.000 1.064 76 V CB -0.733 31.093 31.823 0.004 0.000 0.675 76 V HN 0.529 nan 8.190 nan 0.000 0.461 77 L N -0.699 120.543 121.223 0.031 0.000 2.291 77 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 77 L C 2.708 179.618 176.870 0.066 0.000 1.120 77 L CA 1.145 56.012 54.840 0.046 0.000 0.799 77 L CB -0.471 41.603 42.059 0.025 0.000 0.925 77 L HN 0.262 nan 8.230 nan 0.000 0.446 78 R N -0.073 120.463 120.500 0.060 0.000 2.075 78 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 78 R C 1.838 178.209 176.300 0.119 0.000 1.114 78 R CA 1.179 57.322 56.100 0.071 0.000 0.972 78 R CB -0.090 30.232 30.300 0.035 0.000 0.869 78 R HN 0.243 nan 8.270 nan 0.000 0.437 79 D N 0.758 121.237 120.400 0.131 0.000 2.117 79 D HA -0.163 4.476 4.640 -0.000 0.000 0.197 79 D C 1.759 178.249 176.300 0.317 0.000 0.987 79 D CA 0.866 55.005 54.000 0.231 0.000 0.829 79 D CB -0.182 40.753 40.800 0.224 0.000 0.961 79 D HN 0.020 nan 8.370 nan 0.000 0.460 80 L N 0.508 121.857 121.223 0.211 0.000 1.994 80 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 80 L C 2.304 179.260 176.870 0.144 0.000 1.071 80 L CA 1.824 56.770 54.840 0.178 0.000 0.745 80 L CB -1.147 40.983 42.059 0.119 0.000 0.892 80 L HN -0.041 nan 8.230 nan 0.000 0.431 81 S N -1.184 114.589 115.700 0.121 0.000 2.359 81 S HA -0.295 4.175 4.470 -0.000 0.000 0.223 81 S C 2.096 176.759 174.600 0.104 0.000 1.039 81 S CA 1.779 60.034 58.200 0.091 0.000 1.042 81 S CB -0.811 62.447 63.200 0.097 0.000 0.915 81 S HN 0.519 nan 8.310 nan 0.000 0.439 82 F N 1.602 121.556 119.950 0.007 0.000 2.069 82 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 82 F C 2.131 177.893 175.800 -0.064 0.000 1.113 82 F CA 2.501 60.484 58.000 -0.028 0.000 1.214 82 F CB -0.891 38.040 39.000 -0.115 0.000 0.978 82 F HN 0.397 nan 8.300 nan 0.000 0.474 83 H N -0.980 118.143 119.070 0.088 0.000 2.357 83 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 83 H C 1.961 177.203 175.328 -0.144 0.000 1.082 83 H CA 1.430 57.468 56.048 -0.017 0.000 1.342 83 H CB -0.332 29.542 29.762 0.185 0.000 1.389 83 H HN 0.319 nan 8.280 nan 0.000 0.511 84 L N 0.908 122.118 121.223 -0.022 0.000 2.046 84 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 84 L C 1.421 178.153 176.870 -0.231 0.000 1.077 84 L CA 1.762 56.501 54.840 -0.169 0.000 0.747 84 L CB -0.529 41.436 42.059 -0.156 0.000 0.896 84 L HN 0.176 nan 8.230 nan 0.000 0.432 85 N N -0.743 117.805 118.700 -0.253 0.000 2.142 85 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 85 N C 1.799 176.974 175.510 -0.558 0.000 1.023 85 N CA 1.117 53.962 53.050 -0.342 0.000 0.852 85 N CB -0.462 37.910 38.487 -0.191 0.000 0.998 85 N HN 0.508 nan 8.380 nan 0.000 0.424 86 G N 0.006 108.317 108.800 -0.815 0.000 2.440 86 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 86 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 86 G C 1.367 175.945 174.900 -0.537 0.000 1.154 86 G CA 1.259 45.497 45.100 -1.437 0.000 0.767 86 G HN 0.378 nan 8.290 nan 0.000 0.552 87 H N 0.955 119.818 119.070 -0.346 0.000 2.293 87 H HA 0.060 4.616 4.556 -0.000 0.000 0.300 87 H C 2.553 177.776 175.328 -0.175 0.000 1.082 87 H CA 1.564 57.543 56.048 -0.115 0.000 1.308 87 H CB -0.426 29.303 29.762 -0.055 0.000 1.375 87 H HN 0.321 nan 8.280 nan 0.000 0.495 88 I N -0.005 120.322 120.570 -0.405 0.000 2.163 88 I HA -0.290 3.879 4.170 -0.000 0.000 0.243 88 I C 2.423 178.274 176.117 -0.443 0.000 1.085 88 I CA 1.305 62.347 61.300 -0.431 0.000 1.347 88 I CB -0.312 37.469 38.000 -0.364 0.000 1.044 88 I HN 0.249 nan 8.210 nan 0.000 0.408 89 L N -0.533 120.323 121.223 -0.611 0.000 2.141 89 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 89 L C 2.444 178.877 176.870 -0.730 0.000 1.094 89 L CA 1.339 55.651 54.840 -0.880 0.000 0.763 89 L CB -0.753 40.305 42.059 -1.668 0.000 0.908 89 L HN 0.305 nan 8.230 nan 0.000 0.437 90 H N -1.367 117.360 119.070 -0.572 0.000 2.470 90 H HA -0.038 4.518 4.556 -0.000 0.000 0.289 90 H C 2.492 177.533 175.328 -0.477 0.000 1.033 90 H CA 1.164 56.851 56.048 -0.601 0.000 1.331 90 H CB 0.233 29.398 29.762 -0.995 0.000 1.414 90 H HN 0.157 nan 8.280 nan 0.000 0.545 91 S N -0.139 115.492 115.700 -0.116 0.000 2.402 91 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 91 S C 2.027 176.663 174.600 0.061 0.000 1.021 91 S CA 1.019 59.288 58.200 0.115 0.000 0.974 91 S CB -0.029 63.162 63.200 -0.015 0.000 0.800 91 S HN 0.338 nan 8.310 nan 0.000 0.484 92 I N 0.041 120.583 120.570 -0.048 0.000 2.584 92 I HA -0.050 4.119 4.170 -0.000 0.000 0.255 92 I C 2.021 178.199 176.117 0.103 0.000 1.145 92 I CA 0.660 61.968 61.300 0.013 0.000 1.462 92 I CB -0.240 37.734 38.000 -0.045 0.000 1.102 92 I HN 0.190 nan 8.210 nan 0.000 0.433 93 F N 1.208 121.067 119.950 -0.151 0.000 2.134 93 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 93 F C 1.997 177.842 175.800 0.075 0.000 1.097 93 F CA 1.426 59.368 58.000 -0.095 0.000 1.264 93 F CB -0.536 38.269 39.000 -0.325 0.000 1.001 93 F HN 0.031 nan 8.300 nan 0.000 0.479 94 W N 1.372 122.793 121.300 0.201 0.000 2.379 94 W HA -0.108 4.552 4.660 -0.000 0.000 0.307 94 W C -0.177 176.404 176.519 0.104 0.000 1.200 94 W CA 0.745 58.147 57.345 0.094 0.000 1.297 94 W CB -2.115 27.417 29.460 0.120 0.000 1.140 94 W HN 0.028 nan 8.180 nan 0.000 0.507 95 P HA -0.104 nan 4.420 nan 0.000 0.220 95 P C -0.080 177.299 177.300 0.132 0.000 1.152 95 P CA 1.189 64.407 63.100 0.197 0.000 0.812 95 P CB -0.188 31.598 31.700 0.143 0.000 0.792 99 P HA 0.295 nan 4.420 nan 0.000 0.266 99 P C -2.487 174.784 177.300 -0.049 0.000 1.195 99 P CA -0.298 62.730 63.100 -0.121 0.000 0.768 99 P CB -0.216 31.442 31.700 -0.070 0.000 0.838 100 P HA -0.026 nan 4.420 nan 0.000 0.263 100 P C 1.030 178.341 177.300 0.019 0.000 1.175 100 P CA 1.783 64.900 63.100 0.028 0.000 0.761 100 P CB 0.086 31.860 31.700 0.122 0.000 0.794 101 G N 3.087 111.895 108.800 0.013 0.000 3.597 101 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.202 101 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.202 101 G C 1.222 176.129 174.900 0.012 0.000 1.702 101 G CA 0.324 45.433 45.100 0.016 0.000 1.354 101 G HN 0.567 nan 8.290 nan 0.000 0.609 102 K N 1.851 122.254 120.400 0.004 0.000 2.296 102 K HA 0.312 4.632 4.320 -0.000 0.000 0.200 102 K C 1.150 177.745 176.600 -0.010 0.000 1.048 102 K CA 1.252 57.542 56.287 0.005 0.000 0.966 102 K CB -0.237 32.267 32.500 0.006 0.000 0.754 102 K HN 0.707 nan 8.250 nan 0.000 0.466 103 G N -0.444 108.334 108.800 -0.037 0.000 2.482 103 G HA2 0.568 4.528 3.960 -0.000 0.000 0.317 103 G HA3 0.568 4.528 3.960 -0.000 0.000 0.317 103 G C -0.586 174.279 174.900 -0.060 0.000 1.241 103 G CA -0.184 44.864 45.100 -0.087 0.000 0.967 103 G HN 0.404 nan 8.290 nan 0.000 0.482 104 G N -0.550 108.223 108.800 -0.044 0.000 2.483 104 G HA2 0.560 4.520 3.960 -0.000 0.000 0.521 104 G HA3 0.560 4.520 3.960 -0.000 0.000 0.521 104 G C 0.732 175.740 174.900 0.181 0.000 1.278 104 G CA 0.582 45.699 45.100 0.028 0.000 0.965 104 G HN 2.787 nan 8.290 nan 0.000 0.504 105 G N -0.644 108.244 108.800 0.146 0.000 2.601 105 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.261 105 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.261 105 G C 0.225 175.160 174.900 0.057 0.000 1.289 105 G CA 1.005 46.164 45.100 0.099 0.000 0.920 105 G HN 1.236 nan 8.290 nan 0.000 0.571 106 K N 1.582 121.843 120.400 -0.232 0.000 2.090 106 K HA 0.566 4.885 4.320 -0.000 0.000 0.249 106 K C -1.861 174.097 176.600 -1.069 0.000 0.995 106 K CA -1.086 54.706 56.287 -0.824 0.000 0.914 106 K CB 1.541 33.673 32.500 -0.612 0.000 1.057 106 K HN 0.471 nan 8.250 nan 0.000 0.462 107 P HA 0.330 nan 4.420 nan 0.000 0.284 107 P C -0.705 176.189 177.300 -0.676 0.000 1.287 107 P CA -0.452 61.857 63.100 -1.319 0.000 0.824 107 P CB 1.541 32.097 31.700 -1.907 0.000 1.180 108 G N -2.408 106.158 108.800 -0.390 0.000 2.975 108 G HA2 0.607 4.566 3.960 -0.000 0.000 0.291 108 G HA3 0.607 4.566 3.960 -0.000 0.000 0.291 108 G C -0.069 174.736 174.900 -0.158 0.000 1.334 108 G CA -0.211 44.743 45.100 -0.244 0.000 0.843 108 G HN 0.780 nan 8.290 nan 0.000 0.548 109 G N -0.164 108.571 108.800 -0.108 0.000 2.564 109 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 109 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 109 G C 1.084 175.947 174.900 -0.062 0.000 1.242 109 G CA 0.719 45.779 45.100 -0.067 0.000 0.951 109 G HN 0.785 nan 8.290 nan 0.000 0.564 110 K N -0.605 119.775 120.400 -0.033 0.000 2.148 110 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 110 K C 2.551 179.147 176.600 -0.008 0.000 1.050 110 K CA 1.507 57.785 56.287 -0.015 0.000 0.942 110 K CB -0.405 32.096 32.500 0.002 0.000 0.724 110 K HN 0.455 nan 8.250 nan 0.000 0.446 111 I N 1.389 121.949 120.570 -0.016 0.000 2.315 111 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 111 I C 1.986 178.031 176.117 -0.121 0.000 1.117 111 I CA 1.075 62.365 61.300 -0.016 0.000 1.404 111 I CB -0.401 37.618 38.000 0.032 0.000 1.071 111 I HN 0.089 nan 8.210 nan 0.000 0.419 112 A N -0.255 122.448 122.820 -0.194 0.000 1.902 112 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 112 A C 2.086 179.587 177.584 -0.138 0.000 1.181 112 A CA 1.988 53.870 52.037 -0.258 0.000 0.623 112 A CB -0.816 18.013 19.000 -0.284 0.000 0.818 112 A HN 0.486 nan 8.150 nan 0.000 0.443 113 D N -0.304 120.042 120.400 -0.090 0.000 2.097 113 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 113 D C 1.840 178.112 176.300 -0.048 0.000 0.984 113 D CA 1.140 55.100 54.000 -0.066 0.000 0.826 113 D CB -0.184 40.580 40.800 -0.059 0.000 0.973 113 D HN 0.275 nan 8.370 nan 0.000 0.460 114 L N 1.056 122.282 121.223 0.005 0.000 2.083 114 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 114 L C 2.459 179.453 176.870 0.207 0.000 1.083 114 L CA 0.903 55.797 54.840 0.090 0.000 0.752 114 L CB -0.475 41.738 42.059 0.257 0.000 0.899 114 L HN 0.054 nan 8.230 nan 0.000 0.433 115 I N -0.490 120.174 120.570 0.157 0.000 2.286 115 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 115 I C 1.932 178.231 176.117 0.304 0.000 1.115 115 I CA 0.955 62.403 61.300 0.247 0.000 1.392 115 I CB -0.308 37.610 38.000 -0.137 0.000 1.065 115 I HN 0.379 nan 8.210 nan 0.000 0.418 116 N N 0.818 119.584 118.700 0.110 0.000 2.300 116 N HA -0.162 4.578 4.740 -0.000 0.000 0.179 116 N C 1.745 177.270 175.510 0.025 0.000 1.016 116 N CA 0.873 53.972 53.050 0.082 0.000 0.876 116 N CB -0.185 38.305 38.487 0.006 0.000 0.979 116 N HN 0.390 nan 8.380 nan 0.000 0.432 117 K N 0.236 120.583 120.400 -0.088 0.000 2.026 117 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 117 K C 1.076 177.461 176.600 -0.358 0.000 1.048 117 K CA 1.237 57.336 56.287 -0.313 0.000 0.929 117 K CB -0.081 32.057 32.500 -0.603 0.000 0.713 117 K HN -0.013 nan 8.250 nan 0.000 0.439 118 F N -0.965 118.981 119.950 -0.008 0.000 2.698 118 F HA 0.165 4.692 4.527 -0.000 0.000 0.295 118 F C 1.058 176.570 175.800 -0.481 0.000 1.124 118 F CA 0.254 58.109 58.000 -0.242 0.000 1.426 118 F CB 0.320 39.122 39.000 -0.330 0.000 1.120 118 F HN -0.031 nan 8.300 nan 0.000 0.583 119 F N -1.591 118.507 119.950 0.247 0.000 2.784 119 F HA 0.424 4.951 4.527 -0.000 0.000 0.323 119 F C 1.949 177.828 175.800 0.131 0.000 1.085 119 F CA 0.394 58.523 58.000 0.216 0.000 1.196 119 F CB 0.310 39.494 39.000 0.306 0.000 1.053 119 F HN -0.029 nan 8.300 nan 0.000 0.578 120 G N 0.823 109.756 108.800 0.221 0.000 2.320 120 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 120 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 120 G C 0.248 175.222 174.900 0.125 0.000 1.033 120 G CA 0.312 45.488 45.100 0.126 0.000 0.620 120 G HN 0.868 nan 8.290 nan 0.000 0.517 121 S N -1.786 114.026 115.700 0.187 0.000 2.586 121 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 121 S C 0.106 174.824 174.600 0.197 0.000 1.131 121 S CA 0.379 58.666 58.200 0.145 0.000 0.848 121 S CB 0.756 64.009 63.200 0.088 0.000 1.091 121 S HN 1.319 nan 8.310 nan 0.000 0.453 122 F N 1.977 121.916 119.950 -0.018 0.000 2.269 122 F HA 0.074 4.601 4.527 -0.000 0.000 0.301 122 F C 1.767 177.558 175.800 -0.015 0.000 1.082 122 F CA 1.840 59.808 58.000 -0.054 0.000 1.360 122 F CB -0.424 38.461 39.000 -0.192 0.000 1.041 122 F HN 0.750 nan 8.300 nan 0.000 0.512 123 E N 0.273 120.390 120.200 -0.139 0.000 2.072 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 123 E C 2.070 178.560 176.600 -0.184 0.000 0.982 123 E CA 1.261 57.509 56.400 -0.253 0.000 0.803 123 E CB -0.311 29.317 29.700 -0.121 0.000 0.755 123 E HN 0.215 nan 8.360 nan 0.000 0.453 124 K N 0.286 120.670 120.400 -0.027 0.000 2.062 124 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 124 K C 1.836 178.448 176.600 0.020 0.000 1.051 124 K CA 0.896 57.210 56.287 0.044 0.000 0.941 124 K CB -0.614 31.985 32.500 0.165 0.000 0.719 124 K HN 0.169 nan 8.250 nan 0.000 0.440 125 F N 1.478 121.339 119.950 -0.148 0.000 2.095 125 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 125 F C 1.942 177.570 175.800 -0.287 0.000 1.104 125 F CA 2.001 59.730 58.000 -0.452 0.000 1.232 125 F CB -0.317 38.378 39.000 -0.509 0.000 0.987 125 F HN 0.030 nan 8.300 nan 0.000 0.475 126 K N 0.296 120.324 120.400 -0.619 0.000 2.103 126 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 126 K C 2.284 178.649 176.600 -0.391 0.000 1.048 126 K CA 1.826 57.602 56.287 -0.851 0.000 0.930 126 K CB -0.355 31.427 32.500 -1.197 0.000 0.716 126 K HN 0.599 nan 8.250 nan 0.000 0.444 127 E N 0.519 120.555 120.200 -0.273 0.000 2.072 127 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 127 E C 1.898 178.465 176.600 -0.054 0.000 0.982 127 E CA 1.165 57.495 56.400 -0.116 0.000 0.803 127 E CB 0.023 29.676 29.700 -0.078 0.000 0.755 127 E HN 0.347 nan 8.360 nan 0.000 0.453 128 E N -0.557 119.602 120.200 -0.068 0.000 2.077 128 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 128 E C 1.836 178.422 176.600 -0.024 0.000 0.989 128 E CA 1.081 57.480 56.400 -0.003 0.000 0.800 128 E CB -0.197 29.570 29.700 0.111 0.000 0.746 128 E HN 0.317 nan 8.360 nan 0.000 0.452 129 F N 0.752 120.533 119.950 -0.282 0.000 2.128 129 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 129 F C 2.396 178.159 175.800 -0.062 0.000 1.100 129 F CA 1.488 59.369 58.000 -0.199 0.000 1.260 129 F CB -0.326 38.467 39.000 -0.346 0.000 1.009 129 F HN -0.060 nan 8.300 nan 0.000 0.476 130 S N 0.017 115.936 115.700 0.366 0.000 2.399 130 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 130 S C 1.881 176.503 174.600 0.036 0.000 1.022 130 S CA 1.064 59.422 58.200 0.264 0.000 0.983 130 S CB -0.285 63.111 63.200 0.326 0.000 0.803 130 S HN 0.426 nan 8.310 nan 0.000 0.480 131 Q N 1.036 120.837 119.800 0.002 0.000 2.083 131 Q HA 0.110 4.450 4.340 -0.000 0.000 0.198 131 Q C 2.518 178.464 176.000 -0.090 0.000 0.969 131 Q CA 1.379 57.159 55.803 -0.039 0.000 0.838 131 Q CB -0.819 27.904 28.738 -0.024 0.000 0.900 131 Q HN 0.563 nan 8.270 nan 0.000 0.436 132 A N 1.095 123.834 122.820 -0.136 0.000 1.933 132 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 132 A C 2.305 179.745 177.584 -0.241 0.000 1.175 132 A CA 1.934 53.855 52.037 -0.193 0.000 0.628 132 A CB -0.628 18.216 19.000 -0.259 0.000 0.814 132 A HN 0.352 nan 8.150 nan 0.000 0.444 133 A N 0.019 122.659 122.820 -0.301 0.000 1.855 133 A HA -0.134 4.185 4.320 -0.000 0.000 0.215 133 A C 2.085 179.549 177.584 -0.200 0.000 1.191 133 A CA 1.693 53.553 52.037 -0.295 0.000 0.613 133 A CB -0.467 18.334 19.000 -0.332 0.000 0.829 133 A HN 0.518 nan 8.150 nan 0.000 0.442 134 K N -0.110 120.198 120.400 -0.153 0.000 2.209 134 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 134 K C 0.632 177.167 176.600 -0.109 0.000 1.048 134 K CA 1.212 57.425 56.287 -0.124 0.000 0.940 134 K CB -0.148 32.300 32.500 -0.087 0.000 0.729 134 K HN 0.387 nan 8.250 nan 0.000 0.451 135 N N 0.894 119.530 118.700 -0.108 0.000 2.251 135 N HA 0.038 4.778 4.740 -0.000 0.000 0.217 135 N C -0.638 174.809 175.510 -0.104 0.000 1.124 135 N CA 0.069 53.063 53.050 -0.093 0.000 0.843 135 N CB 0.765 39.207 38.487 -0.075 0.000 1.024 135 N HN -0.113 nan 8.380 nan 0.000 0.501 136 V N 1.731 121.569 119.914 -0.127 0.000 2.529 136 V HA -0.028 4.092 4.120 -0.000 0.000 0.292 136 V C 0.833 176.849 176.094 -0.132 0.000 1.028 136 V CA -0.069 62.150 62.300 -0.136 0.000 1.074 136 V CB 0.811 32.537 31.823 -0.161 0.000 0.958 136 V HN 0.195 nan 8.190 nan 0.000 0.481 137 E N 4.338 124.463 120.200 -0.125 0.000 2.223 137 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 137 E C 0.724 177.227 176.600 -0.162 0.000 1.046 137 E CA 0.664 56.992 56.400 -0.121 0.000 0.857 137 E CB 0.614 30.254 29.700 -0.099 0.000 1.055 137 E HN 0.974 nan 8.360 nan 0.000 0.409 138 G N 2.236 110.933 108.800 -0.173 0.000 2.525 138 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.248 138 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.248 138 G C -0.123 174.570 174.900 -0.346 0.000 1.238 138 G CA -0.283 44.672 45.100 -0.241 0.000 0.926 138 G HN 1.084 nan 8.290 nan 0.000 0.574 139 V N -1.174 118.400 119.914 -0.567 0.000 2.837 139 V HA 1.011 5.131 4.120 -0.000 0.000 0.310 139 V C 1.024 176.624 176.094 -0.824 0.000 1.059 139 V CA 0.890 62.647 62.300 -0.906 0.000 1.004 139 V CB 0.898 31.680 31.823 -1.734 0.000 1.045 139 V HN 2.859 nan 8.190 nan 0.000 0.465 140 G N 1.234 109.614 108.800 -0.700 0.000 2.399 140 G HA2 0.418 4.378 3.960 -0.000 0.000 0.256 140 G HA3 0.418 4.378 3.960 -0.000 0.000 0.256 140 G C -2.325 172.515 174.900 -0.101 0.000 1.236 140 G CA -0.404 44.614 45.100 -0.138 0.000 0.914 140 G HN 0.945 nan 8.290 nan 0.000 0.482 141 W N -0.448 120.789 121.300 -0.104 0.000 3.083 141 W HA 0.791 5.451 4.660 -0.000 0.000 0.333 141 W C -0.075 176.286 176.519 -0.264 0.000 1.217 141 W CA -0.440 56.804 57.345 -0.168 0.000 1.170 141 W CB 2.027 31.401 29.460 -0.144 0.000 1.437 141 W HN 1.048 nan 8.180 nan 0.000 0.557 142 A N 2.885 125.627 122.820 -0.130 0.000 2.303 142 A HA 0.900 5.220 4.320 -0.000 0.000 0.320 142 A C -0.900 176.483 177.584 -0.334 0.000 1.192 142 A CA -0.736 51.018 52.037 -0.472 0.000 0.821 142 A CB 0.312 18.721 19.000 -0.986 0.000 1.188 142 A HN 0.732 nan 8.150 nan 0.000 0.492 143 I N 0.210 120.677 120.570 -0.172 0.000 2.730 143 I HA 0.783 4.953 4.170 -0.000 0.000 0.298 143 I C -1.379 174.897 176.117 0.265 0.000 1.089 143 I CA -1.213 60.170 61.300 0.138 0.000 1.041 143 I CB 1.997 40.061 38.000 0.106 0.000 1.235 143 I HN 0.473 nan 8.210 nan 0.000 0.423 144 L N 6.971 128.487 121.223 0.488 0.000 2.296 144 L HA 0.779 5.119 4.340 -0.000 0.000 0.286 144 L C -0.512 176.563 176.870 0.343 0.000 1.023 144 L CA -0.343 54.802 54.840 0.507 0.000 0.812 144 L CB 1.517 43.989 42.059 0.689 0.000 1.223 144 L HN 0.647 nan 8.230 nan 0.000 0.421 145 V N 2.596 122.680 119.914 0.282 0.000 3.001 145 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 145 V C -1.264 174.962 176.094 0.220 0.000 1.099 145 V CA -0.944 61.487 62.300 0.218 0.000 0.989 145 V CB 1.533 33.442 31.823 0.143 0.000 1.040 145 V HN 0.745 nan 8.190 nan 0.000 0.434 146 Y N 1.752 122.105 120.300 0.090 0.000 2.367 146 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 146 Y C 0.274 176.189 175.900 0.025 0.000 0.979 146 Y CA -0.426 57.709 58.100 0.058 0.000 1.161 146 Y CB 1.211 39.712 38.460 0.069 0.000 1.155 146 Y HN 0.907 nan 8.280 nan 0.000 0.503 147 E N 9.536 129.445 120.200 -0.486 0.000 2.001 147 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 147 E C -2.015 174.196 176.600 -0.648 0.000 1.045 147 E CA -2.347 53.816 56.400 -0.395 0.000 0.833 147 E CB 1.245 30.777 29.700 -0.281 0.000 1.077 147 E HN 0.533 nan 8.360 nan 0.000 0.397 148 P HA -0.159 nan 4.420 nan 0.000 0.220 148 P C 1.438 178.674 177.300 -0.106 0.000 1.148 148 P CA 0.413 63.401 63.100 -0.186 0.000 0.803 148 P CB 0.446 32.200 31.700 0.091 0.000 0.782 149 L N 0.299 121.457 121.223 -0.108 0.000 2.056 149 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 149 L C 1.904 178.734 176.870 -0.067 0.000 1.078 149 L CA 2.041 56.845 54.840 -0.061 0.000 0.749 149 L CB -0.907 41.121 42.059 -0.052 0.000 0.901 149 L HN -0.184 nan 8.230 nan 0.000 0.433 150 E N -0.209 119.920 120.200 -0.117 0.000 2.538 150 E HA 0.094 4.444 4.350 -0.000 0.000 0.207 150 E C -0.439 176.093 176.600 -0.113 0.000 1.002 150 E CA 0.050 56.396 56.400 -0.090 0.000 0.952 150 E CB 0.340 29.988 29.700 -0.086 0.000 1.031 150 E HN 0.474 nan 8.360 nan 0.000 0.476 151 E N 1.401 121.465 120.200 -0.227 0.000 2.252 151 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 151 E C -0.037 176.432 176.600 -0.219 0.000 1.352 151 E CA 0.538 56.781 56.400 -0.262 0.000 0.682 151 E CB -1.482 28.275 29.700 0.094 0.000 1.142 151 E HN 0.394 nan 8.360 nan 0.000 0.367 152 Q N -0.502 118.980 119.800 -0.529 0.000 2.501 152 Q HA 0.697 5.037 4.340 -0.000 0.000 0.288 152 Q C -0.854 174.738 176.000 -0.681 0.000 1.051 152 Q CA -1.182 54.111 55.803 -0.851 0.000 0.788 152 Q CB 1.433 29.561 28.738 -1.016 0.000 1.469 152 Q HN 0.180 nan 8.270 nan 0.000 0.416 153 L N 1.695 122.426 121.223 -0.821 0.000 2.326 153 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 153 L C -0.633 176.183 176.870 -0.090 0.000 1.092 153 L CA -0.570 54.198 54.840 -0.119 0.000 0.810 153 L CB 0.722 42.976 42.059 0.325 0.000 1.153 153 L HN 0.485 nan 8.230 nan 0.000 0.439 154 L N 4.383 125.670 121.223 0.107 0.000 2.431 154 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 154 L C -0.640 176.397 176.870 0.278 0.000 0.978 154 L CA -0.524 54.400 54.840 0.140 0.000 0.822 154 L CB 2.810 44.874 42.059 0.009 0.000 1.310 154 L HN 0.481 nan 8.230 nan 0.000 0.409 155 I N 3.570 124.332 120.570 0.320 0.000 2.353 155 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 155 I C -0.507 175.661 176.117 0.085 0.000 0.992 155 I CA -0.307 61.140 61.300 0.245 0.000 1.268 155 I CB 1.375 39.520 38.000 0.243 0.000 1.387 155 I HN 0.341 nan 8.210 nan 0.000 0.478 156 L N 5.765 126.997 121.223 0.015 0.000 2.333 156 L HA 0.507 4.847 4.340 -0.000 0.000 0.263 156 L C -0.603 176.200 176.870 -0.111 0.000 1.014 156 L CA -0.844 53.972 54.840 -0.040 0.000 0.820 156 L CB 2.118 44.161 42.059 -0.027 0.000 1.352 156 L HN 0.517 nan 8.230 nan 0.000 0.421 157 Q N 1.887 121.618 119.800 -0.115 0.000 2.235 157 Q HA 0.600 4.940 4.340 -0.000 0.000 0.256 157 Q C -1.265 174.655 176.000 -0.134 0.000 0.951 157 Q CA -0.791 54.933 55.803 -0.132 0.000 0.890 157 Q CB 2.862 31.528 28.738 -0.121 0.000 1.279 157 Q HN 0.288 nan 8.270 nan 0.000 0.444 158 I N 2.054 122.562 120.570 -0.104 0.000 2.499 158 I HA 0.283 4.452 4.170 -0.000 0.000 0.288 158 I C -0.323 175.781 176.117 -0.022 0.000 1.048 158 I CA -0.510 60.712 61.300 -0.130 0.000 1.062 158 I CB 1.783 39.673 38.000 -0.183 0.000 1.238 158 I HN 0.608 nan 8.210 nan 0.000 0.426 159 E N 6.009 126.174 120.200 -0.058 0.000 2.216 159 E HA 0.450 4.800 4.350 -0.000 0.000 0.279 159 E C -0.103 176.500 176.600 0.006 0.000 0.997 159 E CA -0.631 55.727 56.400 -0.071 0.000 0.817 159 E CB 1.927 31.570 29.700 -0.096 0.000 1.096 159 E HN 0.381 nan 8.360 nan 0.000 0.393 160 K N 0.511 120.870 120.400 -0.069 0.000 1.957 160 K HA -0.340 3.980 4.320 -0.000 0.000 0.155 160 K C 0.725 177.586 176.600 0.434 0.000 1.342 160 K CA 1.815 58.189 56.287 0.145 0.000 0.382 160 K CB -0.736 31.947 32.500 0.304 0.000 0.664 160 K HN 0.747 nan 8.250 nan 0.000 0.799 161 H N -0.030 119.309 119.070 0.448 0.000 3.241 161 H HA 0.120 4.675 4.556 -0.000 0.000 0.260 161 H C 1.000 176.352 175.328 0.041 0.000 1.084 161 H CA 0.381 56.511 56.048 0.137 0.000 1.203 161 H CB 0.322 29.884 29.762 -0.333 0.000 1.524 161 H HN 0.468 nan 8.280 nan 0.000 0.521 162 N N 0.395 119.217 118.700 0.204 0.000 2.159 162 N HA 0.063 4.803 4.740 -0.000 0.000 0.217 162 N C -0.073 175.503 175.510 0.111 0.000 1.223 162 N CA -0.020 53.149 53.050 0.199 0.000 0.896 162 N CB 0.586 39.179 38.487 0.178 0.000 1.064 162 N HN 0.172 nan 8.380 nan 0.000 0.518 166 A N 1.592 124.483 122.820 0.117 0.000 2.279 166 A HA 0.628 4.947 4.320 -0.000 0.000 0.306 166 A C 0.595 178.204 177.584 0.042 0.000 1.300 166 A CA 0.154 52.222 52.037 0.051 0.000 0.925 166 A CB -0.123 18.893 19.000 0.027 0.000 1.152 166 A HN 0.756 nan 8.150 nan 0.000 0.544 167 A N 3.403 126.240 122.820 0.029 0.000 2.598 167 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 167 A C 0.871 178.460 177.584 0.008 0.000 1.032 167 A CA 1.014 53.060 52.037 0.015 0.000 0.760 167 A CB -0.297 18.710 19.000 0.012 0.000 0.946 167 A HN 1.106 nan 8.150 nan 0.000 0.512 168 D N -1.194 119.208 120.400 0.004 0.000 2.705 168 D HA -0.203 4.437 4.640 -0.000 0.000 0.187 168 D C 0.561 176.876 176.300 0.026 0.000 1.015 168 D CA 2.033 56.040 54.000 0.012 0.000 1.030 168 D CB -1.855 38.954 40.800 0.016 0.000 1.100 168 D HN 1.301 nan 8.370 nan 0.000 0.439 169 A N 0.204 123.038 122.820 0.022 0.000 2.425 169 A HA 0.369 4.689 4.320 -0.000 0.000 0.242 169 A C 0.500 178.121 177.584 0.062 0.000 1.077 169 A CA 0.292 52.355 52.037 0.044 0.000 0.781 169 A CB 0.469 19.492 19.000 0.038 0.000 1.020 169 A HN 0.016 nan 8.150 nan 0.000 0.494 170 Q N 1.044 120.916 119.800 0.120 0.000 2.325 170 Q HA 0.379 4.719 4.340 -0.000 0.000 0.262 170 Q C -0.722 175.348 176.000 0.116 0.000 0.968 170 Q CA -0.487 55.382 55.803 0.109 0.000 0.877 170 Q CB 1.513 30.336 28.738 0.141 0.000 1.253 170 Q HN 0.456 nan 8.270 nan 0.000 0.448 171 V N 5.029 124.980 119.914 0.062 0.000 2.521 171 V HA 0.050 4.170 4.120 -0.000 0.000 0.286 171 V C 1.396 177.551 176.094 0.101 0.000 1.034 171 V CA 0.377 62.723 62.300 0.076 0.000 1.045 171 V CB 0.220 32.041 31.823 -0.003 0.000 0.974 171 V HN 0.718 nan 8.190 nan 0.000 0.480 172 L N 4.613 125.932 121.223 0.161 0.000 2.467 172 L HA 0.411 4.750 4.340 -0.000 0.000 0.213 172 L C 0.096 177.068 176.870 0.170 0.000 1.053 172 L CA 0.492 55.430 54.840 0.164 0.000 0.847 172 L CB 0.308 42.492 42.059 0.208 0.000 1.075 172 L HN 0.475 nan 8.230 nan 0.000 0.479 173 L N 0.275 121.641 121.223 0.239 0.000 2.505 173 L HA 0.790 5.130 4.340 -0.000 0.000 0.266 173 L C -1.341 175.767 176.870 0.398 0.000 0.954 173 L CA -0.443 54.560 54.840 0.271 0.000 0.852 173 L CB 1.775 43.977 42.059 0.239 0.000 1.282 173 L HN -0.058 nan 8.230 nan 0.000 0.403 174 A N 4.450 127.520 122.820 0.416 0.000 2.374 174 A HA 0.793 5.113 4.320 -0.000 0.000 0.305 174 A C -1.967 175.935 177.584 0.530 0.000 1.053 174 A CA -0.484 51.820 52.037 0.444 0.000 0.726 174 A CB 1.519 20.668 19.000 0.247 0.000 1.229 174 A HN 0.806 nan 8.150 nan 0.000 0.431 175 L N 1.959 123.341 121.223 0.266 0.000 2.325 175 L HA 0.572 4.911 4.340 -0.000 0.000 0.281 175 L C -0.847 175.823 176.870 -0.334 0.000 1.004 175 L CA -0.324 54.343 54.840 -0.289 0.000 0.823 175 L CB 1.487 42.991 42.059 -0.925 0.000 1.236 175 L HN 0.652 nan 8.230 nan 0.000 0.415 176 D N 3.631 123.577 120.400 -0.756 0.000 2.325 176 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 176 D C 0.393 176.362 176.300 -0.551 0.000 1.196 176 D CA -0.002 53.186 54.000 -1.353 0.000 0.866 176 D CB 1.252 40.818 40.800 -2.056 0.000 1.101 176 D HN 0.420 nan 8.370 nan 0.000 0.476 177 V N 1.749 121.396 119.914 -0.445 0.000 2.940 177 V HA 0.413 4.533 4.120 -0.000 0.000 0.366 177 V C -0.002 176.029 176.094 -0.104 0.000 1.353 177 V CA -1.052 61.191 62.300 -0.095 0.000 1.232 177 V CB -1.073 30.688 31.823 -0.103 0.000 1.278 177 V HN 0.260 nan 8.190 nan 0.000 0.546 178 W N 1.400 122.338 121.300 -0.604 0.000 2.170 178 W HA 0.389 5.049 4.660 -0.000 0.000 0.336 178 W C 1.619 177.692 176.519 -0.744 0.000 1.283 178 W CA -0.015 56.918 57.345 -0.686 0.000 1.224 178 W CB 0.646 29.481 29.460 -1.042 0.000 1.132 178 W HN 0.294 nan 8.180 nan 0.000 0.571 179 E N 0.560 120.468 120.200 -0.488 0.000 2.118 179 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 179 E C 1.888 178.038 176.600 -0.750 0.000 0.992 179 E CA 1.767 57.717 56.400 -0.751 0.000 0.804 179 E CB -0.342 29.109 29.700 -0.415 0.000 0.741 179 E HN 0.645 nan 8.360 nan 0.000 0.458 180 H N -0.523 118.308 119.070 -0.398 0.000 2.545 180 H HA 0.165 4.721 4.556 -0.000 0.000 0.282 180 H C 1.655 176.712 175.328 -0.452 0.000 1.020 180 H CA 0.765 56.583 56.048 -0.384 0.000 1.243 180 H CB -0.006 29.432 29.762 -0.541 0.000 1.377 180 H HN 0.100 nan 8.280 nan 0.000 0.581 181 A N 0.669 123.138 122.820 -0.585 0.000 2.208 181 A HA 0.001 4.321 4.320 -0.000 0.000 0.209 181 A C 1.286 178.646 177.584 -0.373 0.000 1.161 181 A CA 0.754 52.540 52.037 -0.418 0.000 0.782 181 A CB -0.466 18.306 19.000 -0.381 0.000 0.816 181 A HN 0.747 nan 8.150 nan 0.000 0.477 182 Y N -7.759 112.310 120.300 -0.385 0.000 2.506 182 Y HA 0.244 4.794 4.550 -0.000 0.000 0.290 182 Y C 1.426 177.320 175.900 -0.010 0.000 1.003 182 Y CA -0.500 57.391 58.100 -0.348 0.000 1.082 182 Y CB -0.351 37.526 38.460 -0.971 0.000 1.399 182 Y HN -0.036 nan 8.280 nan 0.000 0.586 183 Y N 2.107 122.141 120.300 -0.444 0.000 2.102 183 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 183 Y C 2.202 178.120 175.900 0.031 0.000 1.178 183 Y CA 2.835 60.853 58.100 -0.137 0.000 1.146 183 Y CB -0.291 38.014 38.460 -0.259 0.000 0.968 183 Y HN 0.246 nan 8.280 nan 0.000 0.504 184 L N -0.521 120.787 121.223 0.142 0.000 2.079 184 L HA -0.294 4.045 4.340 -0.000 0.000 0.210 184 L C 2.505 179.397 176.870 0.036 0.000 1.081 184 L CA 1.976 56.880 54.840 0.105 0.000 0.752 184 L CB -0.468 41.650 42.059 0.099 0.000 0.896 184 L HN 0.367 nan 8.230 nan 0.000 0.433 185 Q N -1.210 118.617 119.800 0.045 0.000 2.287 185 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 185 Q C 1.704 177.561 176.000 -0.237 0.000 0.946 185 Q CA 0.745 56.492 55.803 -0.094 0.000 0.868 185 Q CB 0.204 28.882 28.738 -0.100 0.000 0.967 185 Q HN 0.447 nan 8.270 nan 0.000 0.516 186 Y N 0.730 121.050 120.300 0.033 0.000 2.457 186 Y HA 0.152 4.702 4.550 -0.000 0.000 0.263 186 Y C 0.468 176.288 175.900 -0.132 0.000 1.164 186 Y CA -0.247 57.858 58.100 0.009 0.000 1.274 186 Y CB 0.562 39.067 38.460 0.076 0.000 1.097 186 Y HN -0.049 nan 8.280 nan 0.000 0.523 187 K N 0.063 120.322 120.400 -0.235 0.000 1.882 187 K HA -0.311 4.009 4.320 -0.000 0.000 0.199 187 K C 0.850 176.944 176.600 -0.843 0.000 1.562 187 K CA 1.529 57.320 56.287 -0.827 0.000 0.515 187 K CB -1.673 30.607 32.500 -0.367 0.000 0.682 187 K HN 0.490 nan 8.250 nan 0.000 0.843 188 N N 2.182 120.627 118.700 -0.426 0.000 2.550 188 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 188 N C 0.123 175.660 175.510 0.044 0.000 1.110 188 N CA 0.845 53.914 53.050 0.031 0.000 0.912 188 N CB -0.132 38.435 38.487 0.133 0.000 0.968 188 N HN 0.397 nan 8.380 nan 0.000 0.448 189 D N 1.774 122.172 120.400 -0.004 0.000 2.608 189 D HA 0.050 4.689 4.640 -0.000 0.000 0.224 189 D C 1.285 177.501 176.300 -0.141 0.000 1.123 189 D CA -0.309 53.684 54.000 -0.012 0.000 1.030 189 D CB 0.024 40.860 40.800 0.059 0.000 1.093 189 D HN 0.182 nan 8.370 nan 0.000 0.497 190 R N 1.369 121.654 120.500 -0.360 0.000 2.120 190 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 190 R C 1.844 177.926 176.300 -0.364 0.000 1.123 190 R CA 1.452 57.098 56.100 -0.757 0.000 0.975 190 R CB -0.279 29.576 30.300 -0.742 0.000 0.866 190 R HN 0.400 nan 8.270 nan 0.000 0.446 191 G N -0.161 108.521 108.800 -0.197 0.000 2.469 191 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 191 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 191 G C 1.417 176.264 174.900 -0.088 0.000 1.150 191 G CA 0.998 46.029 45.100 -0.114 0.000 0.763 191 G HN 0.362 nan 8.290 nan 0.000 0.561 192 S N -0.555 115.118 115.700 -0.046 0.000 2.406 192 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 192 S C 1.895 176.397 174.600 -0.163 0.000 1.020 192 S CA 0.949 59.172 58.200 0.039 0.000 0.965 192 S CB -0.317 63.026 63.200 0.238 0.000 0.798 192 S HN 0.565 nan 8.310 nan 0.000 0.488 193 Y N 2.548 122.423 120.300 -0.710 0.000 2.163 193 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 193 Y C 2.065 177.708 175.900 -0.429 0.000 1.136 193 Y CA 1.041 58.460 58.100 -1.135 0.000 1.147 193 Y CB -0.788 37.005 38.460 -1.111 0.000 0.987 193 Y HN 0.024 nan 8.280 nan 0.000 0.509 194 V N 1.029 120.605 119.914 -0.564 0.000 2.343 194 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 194 V C 1.988 177.990 176.094 -0.154 0.000 1.051 194 V CA 2.290 64.292 62.300 -0.496 0.000 1.036 194 V CB -0.647 31.008 31.823 -0.281 0.000 0.654 194 V HN 0.425 nan 8.190 nan 0.000 0.451 195 D N -0.334 120.078 120.400 0.020 0.000 2.183 195 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 195 D C 2.009 178.481 176.300 0.286 0.000 0.969 195 D CA 0.808 54.970 54.000 0.270 0.000 0.842 195 D CB -0.261 40.645 40.800 0.176 0.000 0.957 195 D HN 0.329 nan 8.370 nan 0.000 0.484 196 N N 0.018 118.800 118.700 0.136 0.000 2.250 196 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 196 N C 1.495 177.052 175.510 0.078 0.000 1.017 196 N CA 0.402 53.563 53.050 0.185 0.000 0.866 196 N CB -0.359 38.343 38.487 0.359 0.000 0.985 196 N HN 0.250 nan 8.380 nan 0.000 0.429 197 W N 0.787 121.928 121.300 -0.266 0.000 2.292 197 W HA -0.237 4.423 4.660 -0.000 0.000 0.304 197 W C 1.245 177.562 176.519 -0.337 0.000 1.228 197 W CA 1.593 58.714 57.345 -0.374 0.000 1.241 197 W CB -0.896 28.153 29.460 -0.684 0.000 1.142 197 W HN 0.172 nan 8.180 nan 0.000 0.520 198 W N 0.373 121.563 121.300 -0.183 0.000 2.387 198 W HA -0.199 4.461 4.660 -0.000 0.000 0.272 198 W C 1.933 178.222 176.519 -0.384 0.000 1.224 198 W CA 1.494 58.636 57.345 -0.339 0.000 1.210 198 W CB -1.042 28.382 29.460 -0.061 0.000 1.125 198 W HN -0.067 nan 8.180 nan 0.000 0.572 199 N N -0.444 118.083 118.700 -0.289 0.000 2.459 199 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 199 N C 1.290 176.528 175.510 -0.454 0.000 1.046 199 N CA 1.459 54.204 53.050 -0.508 0.000 0.904 199 N CB -0.095 37.604 38.487 -1.312 0.000 0.964 199 N HN 0.100 nan 8.380 nan 0.000 0.444 200 V N -3.247 116.390 119.914 -0.462 0.000 3.276 200 V HA 0.332 4.452 4.120 -0.000 0.000 0.319 200 V C 0.301 176.093 176.094 -0.503 0.000 1.427 200 V CA -0.475 61.606 62.300 -0.364 0.000 1.102 200 V CB -0.334 31.357 31.823 -0.219 0.000 1.020 200 V HN -0.210 nan 8.190 nan 0.000 0.456 201 V N 2.631 122.142 119.914 -0.671 0.000 2.521 201 V HA 0.104 4.224 4.120 -0.000 0.000 0.286 201 V C 0.659 176.386 176.094 -0.610 0.000 1.034 201 V CA 0.397 62.178 62.300 -0.866 0.000 1.045 201 V CB 0.591 31.735 31.823 -1.132 0.000 0.974 201 V HN 0.747 nan 8.190 nan 0.000 0.480 202 N N 3.635 122.030 118.700 -0.507 0.000 2.767 202 N HA 0.153 4.893 4.740 -0.000 0.000 0.238 202 N C 0.496 175.852 175.510 -0.257 0.000 1.083 202 N CA -0.545 52.348 53.050 -0.261 0.000 0.964 202 N CB 0.292 38.708 38.487 -0.118 0.000 1.252 202 N HN 0.751 nan 8.380 nan 0.000 0.512 203 W N 1.432 122.691 121.300 -0.068 0.000 2.468 203 W HA -0.093 4.567 4.660 -0.000 0.000 0.262 203 W C 2.001 178.492 176.519 -0.047 0.000 1.241 203 W CA -0.204 57.102 57.345 -0.066 0.000 1.232 203 W CB 0.217 29.608 29.460 -0.114 0.000 1.124 203 W HN 0.568 nan 8.180 nan 0.000 0.597 204 D N 0.399 120.882 120.400 0.140 0.000 2.123 204 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 204 D C 1.542 177.883 176.300 0.068 0.000 0.976 204 D CA 1.652 55.706 54.000 0.090 0.000 0.831 204 D CB -0.207 40.627 40.800 0.058 0.000 0.974 204 D HN 0.163 nan 8.370 nan 0.000 0.469 205 D N -0.399 120.028 120.400 0.044 0.000 2.097 205 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 205 D C 2.167 178.498 176.300 0.051 0.000 0.989 205 D CA 1.336 55.360 54.000 0.039 0.000 0.827 205 D CB 0.097 40.913 40.800 0.026 0.000 0.966 205 D HN 0.004 nan 8.370 nan 0.000 0.456 206 V N 0.236 120.183 119.914 0.054 0.000 2.287 206 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 206 V C 2.438 178.607 176.094 0.125 0.000 1.053 206 V CA 2.120 64.480 62.300 0.101 0.000 1.027 206 V CB -0.812 31.098 31.823 0.145 0.000 0.646 206 V HN 0.278 nan 8.190 nan 0.000 0.447 207 E N 0.557 120.837 120.200 0.135 0.000 2.058 207 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 207 E C 2.324 178.956 176.600 0.053 0.000 0.997 207 E CA 1.641 58.096 56.400 0.091 0.000 0.801 207 E CB -0.244 29.500 29.700 0.074 0.000 0.746 207 E HN 0.486 nan 8.360 nan 0.000 0.450 208 R N -0.187 120.341 120.500 0.048 0.000 2.080 208 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 208 R C 2.653 178.966 176.300 0.022 0.000 1.137 208 R CA 1.839 57.956 56.100 0.029 0.000 0.943 208 R CB -0.369 29.949 30.300 0.031 0.000 0.846 208 R HN 0.156 nan 8.270 nan 0.000 0.431 209 R N 0.481 121.002 120.500 0.035 0.000 2.091 209 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 209 R C 2.357 178.662 176.300 0.009 0.000 1.136 209 R CA 1.220 57.338 56.100 0.029 0.000 0.959 209 R CB -0.509 29.822 30.300 0.051 0.000 0.856 209 R HN 0.134 nan 8.270 nan 0.000 0.437 210 L N 1.172 122.410 121.223 0.025 0.000 2.083 210 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 210 L C 2.128 178.952 176.870 -0.077 0.000 1.083 210 L CA 1.762 56.597 54.840 -0.010 0.000 0.752 210 L CB -0.385 41.703 42.059 0.049 0.000 0.899 210 L HN 0.117 nan 8.230 nan 0.000 0.433 211 Q N 0.286 120.063 119.800 -0.038 0.000 2.030 211 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 211 Q C 2.274 178.230 176.000 -0.073 0.000 0.986 211 Q CA 2.149 57.924 55.803 -0.047 0.000 0.843 211 Q CB -0.312 28.415 28.738 -0.019 0.000 0.904 211 Q HN 0.609 nan 8.270 nan 0.000 0.420 212 K N 0.208 120.573 120.400 -0.058 0.000 2.057 212 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 212 K C 2.137 178.672 176.600 -0.109 0.000 1.049 212 K CA 1.121 57.374 56.287 -0.057 0.000 0.931 212 K CB -0.215 32.269 32.500 -0.028 0.000 0.714 212 K HN 0.148 nan 8.250 nan 0.000 0.440 213 A N 1.779 124.497 122.820 -0.169 0.000 1.865 213 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 213 A C 2.156 179.389 177.584 -0.584 0.000 1.191 213 A CA 1.387 53.219 52.037 -0.342 0.000 0.623 213 A CB -0.809 17.943 19.000 -0.414 0.000 0.826 213 A HN 0.190 nan 8.150 nan 0.000 0.444 214 L N -0.075 120.837 121.223 -0.518 0.000 2.187 214 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 214 L C 1.155 177.931 176.870 -0.157 0.000 1.100 214 L CA 0.943 55.560 54.840 -0.371 0.000 0.765 214 L CB -0.462 41.487 42.059 -0.184 0.000 0.904 214 L HN 0.402 nan 8.230 nan 0.000 0.437 215 N N 0.156 118.787 118.700 -0.115 0.000 2.314 215 N HA 0.073 4.813 4.740 -0.000 0.000 0.200 215 N C 1.180 176.678 175.510 -0.020 0.000 1.135 215 N CA 0.889 53.912 53.050 -0.044 0.000 0.835 215 N CB 0.657 39.124 38.487 -0.032 0.000 0.989 215 N HN 0.329 nan 8.380 nan 0.000 0.478 216 G N 0.781 109.565 108.800 -0.026 0.000 2.160 216 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 216 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 216 G C -0.165 174.751 174.900 0.027 0.000 1.022 216 G CA -0.031 45.091 45.100 0.038 0.000 0.741 216 G HN 0.403 nan 8.290 nan 0.000 0.508 217 Q N -1.157 118.640 119.800 -0.005 0.000 2.306 217 Q HA 0.711 5.051 4.340 -0.000 0.000 0.269 217 Q C 0.465 176.471 176.000 0.010 0.000 1.053 217 Q CA -1.126 54.679 55.803 0.004 0.000 0.879 217 Q CB 1.696 30.429 28.738 -0.008 0.000 1.344 217 Q HN 0.355 nan 8.270 nan 0.000 0.464 218 I N 1.461 122.041 120.570 0.016 0.000 2.471 218 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 218 I C 0.140 176.263 176.117 0.011 0.000 1.079 218 I CA -0.106 61.206 61.300 0.019 0.000 1.398 218 I CB 0.886 38.896 38.000 0.017 0.000 1.403 218 I HN 0.623 nan 8.210 nan 0.000 0.530 219 A N 8.673 131.502 122.820 0.014 0.000 3.063 219 A HA 0.584 4.904 4.320 -0.000 0.000 0.263 219 A C -0.143 177.449 177.584 0.012 0.000 1.736 219 A CA 0.031 52.075 52.037 0.012 0.000 1.408 219 A CB -0.586 18.427 19.000 0.022 0.000 1.108 219 A HN 0.675 nan 8.150 nan 0.000 0.621 220 L N 0.225 121.454 121.223 0.011 0.000 2.403 220 L HA 0.507 4.847 4.340 -0.000 0.000 0.253 220 L C -0.743 176.138 176.870 0.017 0.000 1.045 220 L CA -1.475 53.372 54.840 0.012 0.000 0.845 220 L CB 1.512 43.574 42.059 0.005 0.000 1.447 220 L HN 0.317 nan 8.230 nan 0.000 0.411 221 K N 2.013 122.427 120.400 0.023 0.000 6.088 221 K HA -0.160 4.160 4.320 -0.000 0.000 0.624 221 K C -0.610 176.005 176.600 0.024 0.000 1.685 221 K CA 0.290 56.593 56.287 0.027 0.000 1.516 221 K CB -1.394 31.120 32.500 0.023 0.000 1.815 221 K HN 0.568 nan 8.250 nan 0.000 0.319 222 L N 0.000 121.240 121.223 0.028 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.855 54.840 0.025 0.000 0.813 222 L CB 0.000 42.071 42.059 0.020 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502