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 1rao_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.443 174.700 -0.428 0.000 1.109 1 T CA 0.000 61.900 62.100 -0.333 0.000 1.349 1 T CB 0.000 68.549 68.868 -0.532 0.000 0.612 2 V N 2.295 121.963 119.914 -0.409 0.000 2.385 2 V HA 0.690 4.789 4.120 -0.035 0.000 0.269 2 V C 0.531 176.295 176.094 -0.550 0.000 1.043 2 V CA -0.373 61.651 62.300 -0.460 0.000 0.906 2 V CB 0.745 32.331 31.823 -0.394 0.000 0.995 2 V HN 1.112 nan 8.190 nan 0.000 0.467 3 A N 5.355 127.853 122.820 -0.538 0.000 2.312 3 A HA 0.804 5.103 4.320 -0.035 0.000 0.326 3 A C -1.195 176.167 177.584 -0.370 0.000 1.172 3 A CA -0.427 51.403 52.037 -0.346 0.000 0.821 3 A CB 0.590 19.512 19.000 -0.131 0.000 1.166 3 A HN 0.707 nan 8.150 nan 0.000 0.493 4 Y N 1.356 121.644 120.300 -0.019 0.000 2.331 4 Y HA 0.556 5.082 4.550 -0.040 0.000 0.338 4 Y C 0.062 175.987 175.900 0.043 0.000 0.992 4 Y CA -0.238 57.861 58.100 -0.002 0.000 1.121 4 Y CB 1.584 40.030 38.460 -0.022 0.000 1.184 4 Y HN 0.471 nan 8.280 nan 0.000 0.469 5 I N 3.267 123.941 120.570 0.173 0.000 2.433 5 I HA 0.608 4.757 4.170 -0.035 0.000 0.292 5 I C -0.294 175.901 176.117 0.131 0.000 1.001 5 I CA -1.002 60.378 61.300 0.134 0.000 1.119 5 I CB 1.657 39.713 38.000 0.094 0.000 1.289 5 I HN 0.654 nan 8.210 nan 0.000 0.438 6 A N 7.653 130.537 122.820 0.107 0.000 2.309 6 A HA 0.768 5.067 4.320 -0.035 0.000 0.298 6 A C -0.478 177.158 177.584 0.086 0.000 1.165 6 A CA -0.362 51.731 52.037 0.093 0.000 0.821 6 A CB 0.428 19.457 19.000 0.048 0.000 1.102 6 A HN 0.681 nan 8.150 nan 0.000 0.500 7 I N 1.962 122.585 120.570 0.088 0.000 2.404 7 I HA 0.574 4.723 4.170 -0.035 0.000 0.293 7 I C 0.617 176.766 176.117 0.054 0.000 0.992 7 I CA -0.296 61.036 61.300 0.053 0.000 1.149 7 I CB 2.194 40.202 38.000 0.012 0.000 1.315 7 I HN 0.720 nan 8.210 nan 0.000 0.446 8 G N 2.914 111.750 108.800 0.060 0.000 2.638 8 G HA2 0.578 4.517 3.960 -0.035 0.000 0.302 8 G HA3 0.578 4.517 3.960 -0.035 0.000 0.302 8 G C -1.589 173.370 174.900 0.098 0.000 1.365 8 G CA -0.435 44.733 45.100 0.113 0.000 0.987 8 G HN 0.465 nan 8.290 nan 0.000 0.495 9 S N 0.141 115.873 115.700 0.054 0.000 2.575 9 S HA 0.445 4.893 4.470 -0.035 0.000 0.278 9 S C -0.225 174.225 174.600 -0.250 0.000 1.139 9 S CA -0.811 57.335 58.200 -0.091 0.000 0.954 9 S CB 1.071 64.170 63.200 -0.169 0.000 1.054 9 S HN 0.769 nan 8.310 nan 0.000 0.483 10 N N 4.280 122.722 118.700 -0.430 0.000 2.338 10 N HA 0.175 4.894 4.740 -0.035 0.000 0.251 10 N C -0.268 175.074 175.510 -0.279 0.000 1.199 10 N CA -0.451 52.234 53.050 -0.607 0.000 0.879 10 N CB -0.254 37.519 38.487 -1.191 0.000 1.159 10 N HN 0.424 nan 8.380 nan 0.000 0.514 11 L N 1.045 122.164 121.223 -0.175 0.000 2.529 11 L HA 0.158 4.477 4.340 -0.035 0.000 0.287 11 L C 1.608 178.457 176.870 -0.034 0.000 1.241 11 L CA 0.200 54.987 54.840 -0.089 0.000 0.857 11 L CB 0.355 42.369 42.059 -0.074 0.000 1.113 11 L HN 0.351 nan 8.230 nan 0.000 0.504 12 A N 2.212 125.030 122.820 -0.003 0.000 1.933 12 A HA -0.062 4.237 4.320 -0.035 0.000 0.218 12 A C 1.085 178.736 177.584 0.113 0.000 1.175 12 A CA 1.701 53.764 52.037 0.045 0.000 0.628 12 A CB -0.305 18.709 19.000 0.023 0.000 0.814 12 A HN 0.654 nan 8.150 nan 0.000 0.444 13 S N 0.194 115.941 115.700 0.079 0.000 2.130 13 S HA 0.378 4.827 4.470 -0.035 0.000 0.165 13 S C -2.195 172.410 174.600 0.008 0.000 1.677 13 S CA -0.770 57.492 58.200 0.104 0.000 1.227 13 S CB 1.297 64.543 63.200 0.076 0.000 1.115 13 S HN 0.463 nan 8.310 nan 0.000 0.452 14 P HA 0.166 nan 4.420 nan 0.000 0.255 14 P C 1.143 178.257 177.300 -0.310 0.000 1.248 14 P CA -0.007 62.956 63.100 -0.228 0.000 0.807 14 P CB 0.195 31.670 31.700 -0.376 0.000 1.150 15 L N 0.161 121.219 121.223 -0.275 0.000 2.042 15 L HA -0.168 4.150 4.340 -0.035 0.000 0.210 15 L C 2.503 179.286 176.870 -0.146 0.000 1.076 15 L CA 1.719 56.404 54.840 -0.258 0.000 0.749 15 L CB -0.749 41.256 42.059 -0.090 0.000 0.893 15 L HN 0.018 nan 8.230 nan 0.000 0.432 16 E N -0.636 119.516 120.200 -0.079 0.000 2.107 16 E HA -0.254 4.075 4.350 -0.035 0.000 0.191 16 E C 2.131 178.696 176.600 -0.058 0.000 0.982 16 E CA 0.730 57.104 56.400 -0.042 0.000 0.809 16 E CB -0.010 29.683 29.700 -0.011 0.000 0.756 16 E HN 0.447 nan 8.360 nan 0.000 0.459 17 Q N 0.769 120.521 119.800 -0.080 0.000 2.084 17 Q HA -0.163 4.156 4.340 -0.035 0.000 0.202 17 Q C 2.177 178.111 176.000 -0.110 0.000 0.978 17 Q CA 1.340 57.099 55.803 -0.074 0.000 0.844 17 Q CB 0.155 28.847 28.738 -0.076 0.000 0.898 17 Q HN 0.130 nan 8.270 nan 0.000 0.426 18 V N 1.555 121.349 119.914 -0.201 0.000 2.358 18 V HA -0.241 3.857 4.120 -0.035 0.000 0.246 18 V C 2.084 178.079 176.094 -0.166 0.000 1.047 18 V CA 1.790 63.932 62.300 -0.262 0.000 1.035 18 V CB -0.649 30.852 31.823 -0.537 0.000 0.658 18 V HN 0.460 nan 8.190 nan 0.000 0.452 19 N N 0.236 118.869 118.700 -0.111 0.000 2.223 19 N HA -0.127 4.592 4.740 -0.035 0.000 0.185 19 N C 1.886 177.395 175.510 -0.002 0.000 1.016 19 N CA 1.526 54.571 53.050 -0.008 0.000 0.863 19 N CB -0.091 38.414 38.487 0.030 0.000 0.983 19 N HN 0.499 nan 8.380 nan 0.000 0.429 20 A N 1.087 123.897 122.820 -0.017 0.000 1.930 20 A HA 0.055 4.354 4.320 -0.035 0.000 0.217 20 A C 2.387 179.970 177.584 -0.002 0.000 1.175 20 A CA 1.573 53.610 52.037 -0.001 0.000 0.627 20 A CB -0.560 18.441 19.000 0.002 0.000 0.815 20 A HN 0.314 nan 8.150 nan 0.000 0.443 21 A N -0.057 122.752 122.820 -0.018 0.000 1.877 21 A HA -0.078 4.220 4.320 -0.035 0.000 0.216 21 A C 2.173 179.760 177.584 0.005 0.000 1.186 21 A CA 1.531 53.561 52.037 -0.011 0.000 0.620 21 A CB -0.642 18.341 19.000 -0.028 0.000 0.822 21 A HN 0.468 nan 8.150 nan 0.000 0.443 22 L N -0.821 120.408 121.223 0.009 0.000 2.046 22 L HA -0.218 4.101 4.340 -0.035 0.000 0.208 22 L C 2.669 179.559 176.870 0.033 0.000 1.077 22 L CA 2.026 56.887 54.840 0.035 0.000 0.747 22 L CB -0.402 41.698 42.059 0.068 0.000 0.896 22 L HN 0.492 nan 8.230 nan 0.000 0.432 23 K N 0.210 120.627 120.400 0.028 0.000 2.057 23 K HA -0.181 4.118 4.320 -0.035 0.000 0.207 23 K C 2.118 178.730 176.600 0.020 0.000 1.049 23 K CA 1.302 57.603 56.287 0.025 0.000 0.931 23 K CB -0.087 32.427 32.500 0.022 0.000 0.714 23 K HN 0.263 nan 8.250 nan 0.000 0.440 24 A N 1.209 124.040 122.820 0.019 0.000 1.902 24 A HA -0.138 4.161 4.320 -0.035 0.000 0.217 24 A C 2.098 179.693 177.584 0.019 0.000 1.181 24 A CA 1.427 53.477 52.037 0.021 0.000 0.623 24 A CB -0.687 18.326 19.000 0.022 0.000 0.818 24 A HN 0.335 nan 8.150 nan 0.000 0.443 25 L N -0.708 120.527 121.223 0.020 0.000 2.079 25 L HA -0.147 4.172 4.340 -0.035 0.000 0.210 25 L C 2.683 179.554 176.870 0.001 0.000 1.081 25 L CA 1.045 55.893 54.840 0.013 0.000 0.752 25 L CB -0.680 41.392 42.059 0.021 0.000 0.896 25 L HN 0.508 nan 8.230 nan 0.000 0.433 26 G N -1.165 107.642 108.800 0.011 0.000 2.534 26 G HA2 -0.172 3.767 3.960 -0.035 0.000 0.217 26 G HA3 -0.172 3.767 3.960 -0.035 0.000 0.217 26 G C 0.928 175.832 174.900 0.006 0.000 1.128 26 G CA 0.404 45.513 45.100 0.014 0.000 0.784 26 G HN 0.290 nan 8.290 nan 0.000 0.542 27 D N 0.001 120.400 120.400 -0.002 0.000 2.349 27 D HA 0.156 4.775 4.640 -0.035 0.000 0.214 27 D C 1.033 177.310 176.300 -0.038 0.000 1.063 27 D CA -0.318 53.678 54.000 -0.007 0.000 0.847 27 D CB 0.511 41.315 40.800 0.006 0.000 0.933 27 D HN 0.262 nan 8.370 nan 0.000 0.513 28 I N 3.368 123.891 120.570 -0.079 0.000 2.710 28 I HA 0.016 4.165 4.170 -0.035 0.000 0.286 28 I C -1.814 174.186 176.117 -0.196 0.000 1.181 28 I CA -1.290 59.877 61.300 -0.222 0.000 1.430 28 I CB 0.463 38.299 38.000 -0.274 0.000 1.367 28 I HN -0.222 nan 8.210 nan 0.000 0.577 29 P HA 0.027 nan 4.420 nan 0.000 0.272 29 P C -0.351 176.895 177.300 -0.091 0.000 1.223 29 P CA -0.085 62.950 63.100 -0.108 0.000 0.784 29 P CB 0.493 32.162 31.700 -0.053 0.000 0.923 30 E N -1.336 118.848 120.200 -0.028 0.000 2.586 30 E HA -0.132 4.197 4.350 -0.035 0.000 0.259 30 E C -0.690 175.909 176.600 -0.001 0.000 1.107 30 E CA 0.677 57.076 56.400 -0.001 0.000 0.754 30 E CB -1.556 28.148 29.700 0.006 0.000 1.335 30 E HN 0.450 nan 8.360 nan 0.000 0.411 31 S N -0.518 115.185 115.700 0.005 0.000 2.550 31 S HA 0.508 4.957 4.470 -0.035 0.000 0.270 31 S C -0.894 173.741 174.600 0.059 0.000 1.145 31 S CA -0.982 57.204 58.200 -0.023 0.000 0.852 31 S CB 1.824 64.978 63.200 -0.077 0.000 1.119 31 S HN 0.378 nan 8.310 nan 0.000 0.465 32 H N -0.333 118.699 119.070 -0.064 0.000 3.012 32 H HA 0.549 5.088 4.556 -0.029 0.000 0.367 32 H C -1.365 173.929 175.328 -0.057 0.000 1.211 32 H CA -0.937 55.079 56.048 -0.053 0.000 1.139 32 H CB 0.508 30.243 29.762 -0.045 0.000 1.838 32 H HN 0.511 nan 8.280 nan 0.000 0.550 33 I N 2.794 123.380 120.570 0.026 0.000 2.556 33 I HA -0.100 4.049 4.170 -0.035 0.000 0.284 33 I C 1.273 177.393 176.117 0.005 0.000 1.114 33 I CA -0.007 61.280 61.300 -0.021 0.000 1.418 33 I CB 0.856 38.867 38.000 0.018 0.000 1.394 33 I HN 0.492 nan 8.210 nan 0.000 0.552 34 L N 4.214 125.395 121.223 -0.069 0.000 2.200 34 L HA 0.137 4.456 4.340 -0.035 0.000 0.200 34 L C 0.960 177.831 176.870 0.002 0.000 1.072 34 L CA 0.903 55.725 54.840 -0.031 0.000 0.787 34 L CB -0.017 41.979 42.059 -0.106 0.000 0.957 34 L HN 0.622 nan 8.230 nan 0.000 0.459 35 T N -0.981 113.573 114.554 -0.000 0.000 2.889 35 T HA 0.565 4.894 4.350 -0.035 0.000 0.315 35 T C -1.597 173.135 174.700 0.054 0.000 1.291 35 T CA -0.402 61.716 62.100 0.030 0.000 1.028 35 T CB 1.801 70.693 68.868 0.040 0.000 1.235 35 T HN -0.254 nan 8.240 nan 0.000 0.491 36 V N 3.527 123.480 119.914 0.065 0.000 2.588 36 V HA 0.636 4.735 4.120 -0.035 0.000 0.304 36 V C 0.593 176.751 176.094 0.107 0.000 1.042 36 V CA -0.874 61.487 62.300 0.102 0.000 0.877 36 V CB 1.873 33.759 31.823 0.105 0.000 0.996 36 V HN 1.095 nan 8.190 nan 0.000 0.425 37 S N 3.618 119.421 115.700 0.173 0.000 2.617 37 S HA 0.367 4.816 4.470 -0.035 0.000 0.259 37 S C 0.472 175.144 174.600 0.120 0.000 1.301 37 S CA -0.348 57.973 58.200 0.202 0.000 0.984 37 S CB 0.869 64.274 63.200 0.342 0.000 0.954 37 S HN 0.683 nan 8.310 nan 0.000 0.572 38 S N 0.519 116.246 115.700 0.045 0.000 2.587 38 S HA 0.342 4.791 4.470 -0.035 0.000 0.260 38 S C -0.453 174.069 174.600 -0.130 0.000 1.353 38 S CA -0.154 57.900 58.200 -0.244 0.000 0.995 38 S CB -0.339 62.596 63.200 -0.441 0.000 0.912 38 S HN 0.501 nan 8.310 nan 0.000 0.568 39 F N 1.394 121.179 119.950 -0.274 0.000 2.411 39 F HA 0.433 4.937 4.527 -0.037 0.000 0.350 39 F C -0.042 175.635 175.800 -0.205 0.000 1.114 39 F CA -1.349 56.564 58.000 -0.146 0.000 1.135 39 F CB -0.267 38.681 39.000 -0.087 0.000 1.120 39 F HN 0.382 nan 8.300 nan 0.000 0.495 40 Y N 1.497 122.033 120.300 0.393 0.000 2.487 40 Y HA 0.547 5.075 4.550 -0.036 0.000 0.337 40 Y C 0.369 176.532 175.900 0.437 0.000 1.076 40 Y CA -1.065 57.243 58.100 0.346 0.000 1.115 40 Y CB 1.545 40.156 38.460 0.253 0.000 1.235 40 Y HN 0.410 nan 8.280 nan 0.000 0.468 41 R N 1.674 122.492 120.500 0.529 0.000 2.295 41 R HA 0.541 4.860 4.340 -0.035 0.000 0.324 41 R C -1.304 175.161 176.300 0.276 0.000 0.968 41 R CA -0.349 56.014 56.100 0.437 0.000 0.837 41 R CB 0.653 31.003 30.300 0.083 0.000 1.133 41 R HN 0.895 nan 8.270 nan 0.000 0.450 42 T N 1.989 116.704 114.554 0.267 0.000 2.900 42 T HA 0.528 4.856 4.350 -0.035 0.000 0.295 42 T C -2.748 172.039 174.700 0.146 0.000 1.044 42 T CA -2.163 60.042 62.100 0.174 0.000 0.995 42 T CB 2.041 70.996 68.868 0.144 0.000 1.072 42 T HN 0.375 nan 8.240 nan 0.000 0.473 43 P HA 0.305 nan 4.420 nan 0.000 0.271 43 P C -2.505 174.849 177.300 0.089 0.000 1.218 43 P CA -1.320 61.837 63.100 0.096 0.000 0.780 43 P CB -0.203 31.540 31.700 0.072 0.000 0.901 44 P HA 0.234 nan 4.420 nan 0.000 0.276 44 P C -0.139 177.193 177.300 0.055 0.000 1.252 44 P CA -0.248 62.933 63.100 0.135 0.000 0.802 44 P CB 0.857 32.719 31.700 0.271 0.000 1.035 45 L N 0.146 121.378 121.223 0.015 0.000 2.456 45 L HA 0.502 4.821 4.340 -0.035 0.000 0.257 45 L C 1.534 178.445 176.870 0.067 0.000 1.162 45 L CA 0.584 55.455 54.840 0.053 0.000 0.808 45 L CB -0.187 41.912 42.059 0.066 0.000 1.136 45 L HN 0.818 nan 8.230 nan 0.000 0.466 46 G N 1.357 110.195 108.800 0.063 0.000 2.562 46 G HA2 -0.193 3.746 3.960 -0.035 0.000 0.250 46 G HA3 -0.193 3.746 3.960 -0.035 0.000 0.250 46 G C -2.586 172.346 174.900 0.053 0.000 1.269 46 G CA -0.608 44.526 45.100 0.058 0.000 0.919 46 G HN 0.538 nan 8.290 nan 0.000 0.574 47 P HA 0.250 nan 4.420 nan 0.000 0.269 47 P C -0.139 177.188 177.300 0.045 0.000 1.215 47 P CA 0.133 63.258 63.100 0.041 0.000 0.780 47 P CB 0.529 32.251 31.700 0.035 0.000 0.898 48 Q N 0.350 120.173 119.800 0.038 0.000 2.201 48 Q HA 0.063 4.382 4.340 -0.035 0.000 0.217 48 Q C 0.299 176.316 176.000 0.028 0.000 0.860 48 Q CA 0.355 56.180 55.803 0.037 0.000 0.984 48 Q CB 0.013 28.771 28.738 0.033 0.000 1.095 48 Q HN 0.526 nan 8.270 nan 0.000 0.477 49 D N 0.468 120.884 120.400 0.026 0.000 2.395 49 D HA 0.035 4.654 4.640 -0.035 0.000 0.226 49 D C -0.371 175.938 176.300 0.016 0.000 1.146 49 D CA 0.166 54.176 54.000 0.018 0.000 0.830 49 D CB 0.719 41.529 40.800 0.016 0.000 0.958 49 D HN 0.070 nan 8.370 nan 0.000 0.501 50 Q N 0.388 120.201 119.800 0.022 0.000 2.351 50 Q HA 0.471 4.790 4.340 -0.035 0.000 0.273 50 Q C -2.394 173.609 176.000 0.005 0.000 1.077 50 Q CA -2.017 53.794 55.803 0.014 0.000 0.843 50 Q CB 1.106 29.863 28.738 0.033 0.000 1.367 50 Q HN 0.001 nan 8.270 nan 0.000 0.449 51 P HA 0.084 nan 4.420 nan 0.000 0.271 51 P C -0.670 176.608 177.300 -0.037 0.000 1.216 51 P CA -0.137 62.940 63.100 -0.040 0.000 0.776 51 P CB 0.486 32.137 31.700 -0.082 0.000 0.881 52 D N 1.003 121.418 120.400 0.025 0.000 2.362 52 D HA 0.037 4.656 4.640 -0.035 0.000 0.238 52 D C -0.200 176.151 176.300 0.085 0.000 1.212 52 D CA 0.677 54.738 54.000 0.102 0.000 0.902 52 D CB 0.051 40.919 40.800 0.114 0.000 1.180 52 D HN 0.273 nan 8.370 nan 0.000 0.445 53 Y N -0.020 120.328 120.300 0.079 0.000 2.387 53 Y HA 0.354 4.883 4.550 -0.035 0.000 0.330 53 Y C 0.381 176.396 175.900 0.190 0.000 1.133 53 Y CA -0.760 57.370 58.100 0.050 0.000 1.152 53 Y CB 1.170 39.557 38.460 -0.122 0.000 1.215 53 Y HN 0.159 nan 8.280 nan 0.000 0.466 54 L N 5.137 126.457 121.223 0.162 0.000 2.275 54 L HA 0.464 4.783 4.340 -0.035 0.000 0.288 54 L C -1.002 175.899 176.870 0.052 0.000 1.046 54 L CA -0.225 54.607 54.840 -0.013 0.000 0.805 54 L CB 0.170 41.823 42.059 -0.677 0.000 1.193 54 L HN 0.738 nan 8.230 nan 0.000 0.426 55 N N 4.661 123.470 118.700 0.182 0.000 2.240 55 N HA 0.838 5.557 4.740 -0.035 0.000 0.302 55 N C -1.372 174.315 175.510 0.295 0.000 1.106 55 N CA -0.708 52.460 53.050 0.196 0.000 0.778 55 N CB 2.351 40.987 38.487 0.248 0.000 1.431 55 N HN 0.603 nan 8.380 nan 0.000 0.479 56 A N 0.096 123.059 122.820 0.238 0.000 2.610 56 A HA 0.829 5.128 4.320 -0.035 0.000 0.291 56 A C -1.682 176.045 177.584 0.238 0.000 1.086 56 A CA -0.688 51.538 52.037 0.315 0.000 0.677 56 A CB 1.514 20.703 19.000 0.314 0.000 1.278 56 A HN 0.752 nan 8.150 nan 0.000 0.414 57 A N 0.046 123.022 122.820 0.261 0.000 2.355 57 A HA 0.785 5.084 4.320 -0.035 0.000 0.324 57 A C -0.994 176.712 177.584 0.202 0.000 1.117 57 A CA -0.542 51.622 52.037 0.213 0.000 0.785 57 A CB 1.336 20.461 19.000 0.208 0.000 1.254 57 A HN 1.551 nan 8.150 nan 0.000 0.453 58 V N 1.055 121.074 119.914 0.176 0.000 2.638 58 V HA 0.661 4.760 4.120 -0.035 0.000 0.306 58 V C 0.309 176.448 176.094 0.074 0.000 1.052 58 V CA -0.468 61.904 62.300 0.120 0.000 0.885 58 V CB 1.598 33.469 31.823 0.080 0.000 0.999 58 V HN 1.254 nan 8.190 nan 0.000 0.424 59 A N 4.981 127.799 122.820 -0.003 0.000 2.276 59 A HA 0.805 5.104 4.320 -0.035 0.000 0.300 59 A C -0.892 176.547 177.584 -0.242 0.000 1.235 59 A CA -0.248 51.633 52.037 -0.260 0.000 0.867 59 A CB 0.516 19.369 19.000 -0.247 0.000 1.137 59 A HN 0.853 nan 8.150 nan 0.000 0.527 60 L N 2.074 123.111 121.223 -0.310 0.000 2.349 60 L HA 0.608 4.927 4.340 -0.035 0.000 0.278 60 L C -0.211 176.446 176.870 -0.355 0.000 0.996 60 L CA -0.396 54.287 54.840 -0.262 0.000 0.825 60 L CB 1.799 43.764 42.059 -0.157 0.000 1.243 60 L HN 0.738 nan 8.230 nan 0.000 0.412 61 E N 2.958 122.888 120.200 -0.450 0.000 2.289 61 E HA 0.557 4.886 4.350 -0.035 0.000 0.278 61 E C -0.996 175.401 176.600 -0.338 0.000 1.032 61 E CA 0.099 56.215 56.400 -0.474 0.000 0.854 61 E CB 1.103 30.372 29.700 -0.717 0.000 1.046 61 E HN 0.624 nan 8.360 nan 0.000 0.409 62 T N 1.982 116.393 114.554 -0.238 0.000 2.932 62 T HA 0.345 4.674 4.350 -0.035 0.000 0.318 62 T C -0.178 174.484 174.700 -0.064 0.000 1.265 62 T CA -0.036 61.993 62.100 -0.119 0.000 1.036 62 T CB 0.718 69.547 68.868 -0.065 0.000 1.209 62 T HN 0.406 nan 8.240 nan 0.000 0.484 63 S N 3.261 118.962 115.700 0.001 0.000 2.554 63 S HA 0.395 4.844 4.470 -0.035 0.000 0.226 63 S C 0.566 175.218 174.600 0.087 0.000 0.980 63 S CA -0.493 57.730 58.200 0.038 0.000 0.939 63 S CB -0.478 62.739 63.200 0.028 0.000 0.832 63 S HN 0.600 nan 8.310 nan 0.000 0.486 64 L N 2.130 123.418 121.223 0.108 0.000 2.464 64 L HA 0.521 4.840 4.340 -0.035 0.000 0.264 64 L C 0.989 177.986 176.870 0.211 0.000 1.199 64 L CA -0.456 54.466 54.840 0.137 0.000 0.818 64 L CB 0.234 42.373 42.059 0.134 0.000 1.102 64 L HN 0.301 nan 8.230 nan 0.000 0.473 65 A N 2.886 125.770 122.820 0.107 0.000 2.425 65 A HA 0.286 4.585 4.320 -0.035 0.000 0.242 65 A C -1.615 175.866 177.584 -0.172 0.000 1.077 65 A CA -1.053 50.982 52.037 -0.004 0.000 0.781 65 A CB -0.085 18.897 19.000 -0.031 0.000 1.020 65 A HN 0.608 nan 8.150 nan 0.000 0.494 66 P HA -0.191 nan 4.420 nan 0.000 0.216 66 P C 1.071 178.210 177.300 -0.269 0.000 1.157 66 P CA 1.782 64.418 63.100 -0.774 0.000 0.880 66 P CB 0.173 31.365 31.700 -0.847 0.000 0.791 67 E N -0.830 119.260 120.200 -0.184 0.000 2.208 67 E HA -0.150 4.179 4.350 -0.035 0.000 0.193 67 E C 1.884 178.461 176.600 -0.038 0.000 0.988 67 E CA 0.613 56.959 56.400 -0.090 0.000 0.828 67 E CB -0.155 29.499 29.700 -0.077 0.000 0.763 67 E HN 0.420 nan 8.360 nan 0.000 0.478 68 E N 0.444 120.636 120.200 -0.013 0.000 2.072 68 E HA -0.194 4.135 4.350 -0.035 0.000 0.191 68 E C 2.074 178.769 176.600 0.158 0.000 0.985 68 E CA 0.590 57.025 56.400 0.058 0.000 0.801 68 E CB -0.058 29.697 29.700 0.092 0.000 0.750 68 E HN 0.116 nan 8.360 nan 0.000 0.452 69 L N 1.231 122.534 121.223 0.135 0.000 2.042 69 L HA -0.154 4.165 4.340 -0.035 0.000 0.210 69 L C 2.193 179.149 176.870 0.143 0.000 1.076 69 L CA 1.332 56.281 54.840 0.181 0.000 0.749 69 L CB -0.448 41.725 42.059 0.190 0.000 0.893 69 L HN 0.130 nan 8.230 nan 0.000 0.432 70 L N -0.165 121.097 121.223 0.065 0.000 2.083 70 L HA -0.182 4.137 4.340 -0.035 0.000 0.209 70 L C 2.204 179.088 176.870 0.024 0.000 1.083 70 L CA 1.562 56.428 54.840 0.044 0.000 0.752 70 L CB -0.950 41.114 42.059 0.009 0.000 0.899 70 L HN 0.353 nan 8.230 nan 0.000 0.433 71 N N -0.738 117.955 118.700 -0.012 0.000 2.094 71 N HA -0.220 4.499 4.740 -0.035 0.000 0.191 71 N C 1.864 177.300 175.510 -0.123 0.000 1.023 71 N CA 1.727 54.721 53.050 -0.093 0.000 0.857 71 N CB -0.545 37.842 38.487 -0.167 0.000 1.013 71 N HN 0.545 nan 8.380 nan 0.000 0.426 72 H N 0.083 119.158 119.070 0.009 0.000 2.357 72 H HA -0.030 4.504 4.556 -0.036 0.000 0.301 72 H C 2.073 177.408 175.328 0.013 0.000 1.082 72 H CA 1.929 57.984 56.048 0.011 0.000 1.342 72 H CB -0.341 29.432 29.762 0.019 0.000 1.389 72 H HN 0.434 nan 8.280 nan 0.000 0.511 73 T N -0.795 113.845 114.554 0.144 0.000 2.867 73 T HA -0.125 4.204 4.350 -0.035 0.000 0.268 73 T C 1.902 176.633 174.700 0.052 0.000 1.057 73 T CA 0.993 63.148 62.100 0.092 0.000 1.136 73 T CB -0.135 68.787 68.868 0.089 0.000 0.874 73 T HN 0.332 nan 8.240 nan 0.000 0.466 74 Q N 0.443 120.262 119.800 0.030 0.000 2.172 74 Q HA 0.031 4.349 4.340 -0.035 0.000 0.200 74 Q C 2.574 178.568 176.000 -0.011 0.000 0.964 74 Q CA 0.972 56.778 55.803 0.006 0.000 0.855 74 Q CB -0.174 28.559 28.738 -0.007 0.000 0.918 74 Q HN 0.593 nan 8.270 nan 0.000 0.444 75 R N 1.058 121.545 120.500 -0.021 0.000 2.073 75 R HA -0.154 4.165 4.340 -0.035 0.000 0.234 75 R C 2.046 178.338 176.300 -0.014 0.000 1.134 75 R CA 1.353 57.433 56.100 -0.033 0.000 0.952 75 R CB -0.252 30.016 30.300 -0.053 0.000 0.850 75 R HN 0.207 nan 8.270 nan 0.000 0.433 76 I N 1.036 121.616 120.570 0.016 0.000 2.179 76 I HA -0.258 3.891 4.170 -0.035 0.000 0.242 76 I C 2.217 178.331 176.117 -0.005 0.000 1.088 76 I CA 1.632 62.940 61.300 0.013 0.000 1.357 76 I CB -0.382 37.639 38.000 0.035 0.000 1.051 76 I HN 0.322 nan 8.210 nan 0.000 0.409 77 E N 0.762 120.963 120.200 0.002 0.000 2.097 77 E HA -0.239 4.090 4.350 -0.035 0.000 0.196 77 E C 2.313 178.895 176.600 -0.029 0.000 1.000 77 E CA 1.288 57.685 56.400 -0.005 0.000 0.804 77 E CB -0.160 29.545 29.700 0.009 0.000 0.740 77 E HN 0.492 nan 8.360 nan 0.000 0.454 78 L N 0.429 121.627 121.223 -0.041 0.000 2.072 78 L HA -0.195 4.124 4.340 -0.035 0.000 0.205 78 L C 2.471 179.274 176.870 -0.112 0.000 1.079 78 L CA 1.144 55.941 54.840 -0.072 0.000 0.752 78 L CB -0.201 41.816 42.059 -0.070 0.000 0.906 78 L HN 0.131 nan 8.230 nan 0.000 0.436 79 Q N -0.811 118.931 119.800 -0.096 0.000 2.212 79 Q HA -0.101 4.218 4.340 -0.035 0.000 0.199 79 Q C 1.576 177.503 176.000 -0.122 0.000 0.950 79 Q CA 0.876 56.607 55.803 -0.121 0.000 0.863 79 Q CB 0.259 28.954 28.738 -0.072 0.000 0.944 79 Q HN 0.528 nan 8.270 nan 0.000 0.465 80 Q N -1.328 118.431 119.800 -0.069 0.000 2.214 80 Q HA 0.156 4.475 4.340 -0.035 0.000 0.229 80 Q C 1.519 177.509 176.000 -0.017 0.000 0.835 80 Q CA 0.494 56.276 55.803 -0.035 0.000 0.953 80 Q CB 0.928 29.658 28.738 -0.012 0.000 1.131 80 Q HN 0.318 nan 8.270 nan 0.000 0.501 81 G N 1.168 109.951 108.800 -0.028 0.000 2.744 81 G HA2 -0.036 3.902 3.960 -0.035 0.000 0.211 81 G HA3 -0.036 3.902 3.960 -0.035 0.000 0.211 81 G C 0.626 175.538 174.900 0.020 0.000 1.143 81 G CA -0.083 45.013 45.100 -0.006 0.000 0.788 81 G HN 0.002 nan 8.290 nan 0.000 0.534 82 R N -0.222 120.300 120.500 0.038 0.000 2.514 82 R HA 0.528 4.847 4.340 -0.035 0.000 0.301 82 R C -1.097 175.381 176.300 0.297 0.000 0.962 82 R CA -0.561 55.624 56.100 0.142 0.000 0.882 82 R CB 2.570 32.966 30.300 0.159 0.000 1.143 82 R HN -0.017 nan 8.270 nan 0.000 0.452 83 V N 2.752 122.816 119.914 0.250 0.000 2.612 83 V HA 0.320 4.419 4.120 -0.035 0.000 0.301 83 V C 0.120 176.306 176.094 0.153 0.000 1.046 83 V CA -0.864 61.577 62.300 0.235 0.000 0.946 83 V CB 1.634 33.508 31.823 0.084 0.000 1.003 83 V HN 0.577 nan 8.190 nan 0.000 0.459 84 R N 3.546 123.943 120.500 -0.171 0.000 2.316 84 R HA 0.215 4.534 4.340 -0.035 0.000 0.314 84 R C -0.118 175.975 176.300 -0.346 0.000 1.069 84 R CA 0.359 56.022 56.100 -0.728 0.000 0.959 84 R CB 0.101 29.601 30.300 -1.333 0.000 0.987 84 R HN 0.567 nan 8.270 nan 0.000 0.446 85 K N 4.981 125.223 120.400 -0.263 0.000 2.291 85 K HA 0.290 4.589 4.320 -0.035 0.000 0.242 85 K C 0.344 176.853 176.600 -0.151 0.000 1.098 85 K CA 0.350 56.544 56.287 -0.155 0.000 1.036 85 K CB 0.841 33.294 32.500 -0.080 0.000 1.655 85 K HN 0.835 nan 8.250 nan 0.000 0.432 86 A N 2.496 125.225 122.820 -0.151 0.000 5.042 86 A HA -0.383 3.916 4.320 -0.035 0.000 0.334 86 A C 1.420 178.928 177.584 -0.126 0.000 1.811 86 A CA 1.990 53.957 52.037 -0.117 0.000 0.704 86 A CB -1.199 17.755 19.000 -0.076 0.000 1.410 86 A HN 0.686 nan 8.150 nan 0.000 0.386 87 E N 2.428 122.572 120.200 -0.093 0.000 2.427 87 E HA 0.180 4.509 4.350 -0.035 0.000 0.196 87 E C 1.017 177.564 176.600 -0.087 0.000 1.028 87 E CA 1.418 57.773 56.400 -0.074 0.000 0.864 87 E CB -0.288 29.387 29.700 -0.042 0.000 0.813 87 E HN 1.087 nan 8.360 nan 0.000 0.514 88 R N -1.800 118.625 120.500 -0.125 0.000 2.764 88 R HA 0.353 4.672 4.340 -0.035 0.000 0.276 88 R C -1.398 174.792 176.300 -0.185 0.000 1.021 88 R CA -0.998 55.035 56.100 -0.112 0.000 0.870 88 R CB -0.110 30.195 30.300 0.008 0.000 1.293 88 R HN 0.006 nan 8.270 nan 0.000 0.469 89 W N 0.767 122.064 121.300 -0.005 0.000 2.238 89 W HA 0.460 5.100 4.660 -0.034 0.000 0.321 89 W C 1.093 177.608 176.519 -0.007 0.000 1.293 89 W CA 0.819 58.160 57.345 -0.006 0.000 1.204 89 W CB 1.079 30.535 29.460 -0.006 0.000 1.167 89 W HN 0.781 nan 8.180 nan 0.000 0.553 90 G N 3.575 112.498 108.800 0.206 0.000 2.563 90 G HA2 0.475 4.413 3.960 -0.035 0.000 0.283 90 G HA3 0.475 4.413 3.960 -0.035 0.000 0.283 90 G C -2.385 172.587 174.900 0.119 0.000 1.309 90 G CA -1.255 43.913 45.100 0.112 0.000 1.022 90 G HN 0.236 nan 8.290 nan 0.000 0.501 91 P HA 0.137 nan 4.420 nan 0.000 0.272 91 P C -0.158 177.172 177.300 0.049 0.000 1.223 91 P CA -0.439 62.693 63.100 0.052 0.000 0.784 91 P CB 0.802 32.520 31.700 0.031 0.000 0.923 92 R N 1.079 121.602 120.500 0.039 0.000 2.585 92 R HA 0.123 4.442 4.340 -0.035 0.000 0.275 92 R C 0.630 176.941 176.300 0.020 0.000 1.018 92 R CA 0.807 56.925 56.100 0.030 0.000 1.072 92 R CB -0.062 30.252 30.300 0.024 0.000 0.953 92 R HN 0.586 nan 8.270 nan 0.000 0.419 93 T N 1.650 116.209 114.554 0.008 0.000 3.170 93 T HA 0.179 4.508 4.350 -0.035 0.000 0.288 93 T C -0.236 174.452 174.700 -0.020 0.000 0.992 93 T CA -0.543 61.542 62.100 -0.024 0.000 0.909 93 T CB 0.235 69.070 68.868 -0.054 0.000 1.133 93 T HN 0.327 nan 8.240 nan 0.000 0.530 94 L N 1.668 122.896 121.223 0.008 0.000 2.356 94 L HA 0.735 5.054 4.340 -0.035 0.000 0.277 94 L C -1.943 174.954 176.870 0.044 0.000 0.996 94 L CA -0.400 54.448 54.840 0.013 0.000 0.822 94 L CB 1.748 43.804 42.059 -0.005 0.000 1.256 94 L HN -0.021 nan 8.230 nan 0.000 0.413 95 D N 6.036 126.476 120.400 0.067 0.000 2.391 95 D HA 0.500 5.119 4.640 -0.035 0.000 0.245 95 D C -0.908 175.435 176.300 0.072 0.000 1.069 95 D CA 0.068 54.118 54.000 0.083 0.000 0.831 95 D CB 2.404 43.274 40.800 0.116 0.000 1.204 95 D HN 0.459 nan 8.370 nan 0.000 0.503 96 L N 2.345 123.613 121.223 0.074 0.000 2.349 96 L HA 0.429 4.748 4.340 -0.035 0.000 0.278 96 L C -0.319 176.611 176.870 0.100 0.000 0.996 96 L CA -0.622 54.264 54.840 0.076 0.000 0.825 96 L CB 1.871 43.969 42.059 0.065 0.000 1.243 96 L HN 0.120 nan 8.230 nan 0.000 0.412 97 D N 4.064 124.529 120.400 0.109 0.000 2.738 97 D HA 0.448 5.067 4.640 -0.035 0.000 0.237 97 D C -0.480 175.911 176.300 0.152 0.000 1.123 97 D CA -0.442 53.648 54.000 0.150 0.000 0.856 97 D CB 3.281 44.178 40.800 0.162 0.000 1.552 97 D HN 0.300 nan 8.370 nan 0.000 0.480 98 I N 2.686 123.368 120.570 0.188 0.000 2.308 98 I HA 0.089 4.238 4.170 -0.035 0.000 0.293 98 I C 1.743 178.003 176.117 0.238 0.000 1.078 98 I CA -0.054 61.365 61.300 0.199 0.000 1.292 98 I CB 0.723 38.837 38.000 0.189 0.000 1.423 98 I HN 0.286 nan 8.210 nan 0.000 0.493 99 M N 5.690 125.419 119.600 0.216 0.000 2.216 99 M HA 0.153 4.612 4.480 -0.035 0.000 0.264 99 M C 0.205 176.645 176.300 0.233 0.000 1.080 99 M CA 1.424 56.856 55.300 0.221 0.000 1.153 99 M CB 0.275 32.959 32.600 0.140 0.000 1.356 99 M HN 0.406 nan 8.290 nan 0.000 0.432 100 L N -1.536 119.830 121.223 0.238 0.000 2.424 100 L HA 0.469 4.788 4.340 -0.035 0.000 0.258 100 L C -1.541 175.497 176.870 0.279 0.000 0.995 100 L CA -0.692 54.284 54.840 0.226 0.000 0.821 100 L CB 2.826 44.970 42.059 0.142 0.000 1.383 100 L HN -0.067 nan 8.230 nan 0.000 0.410 101 F N 1.537 121.540 119.950 0.089 0.000 2.716 101 F HA 0.620 5.145 4.527 -0.003 0.000 0.354 101 F C 0.727 176.549 175.800 0.036 0.000 1.168 101 F CA 0.299 58.328 58.000 0.049 0.000 1.045 101 F CB 1.025 40.051 39.000 0.043 0.000 1.311 101 F HN 0.672 nan 8.300 nan 0.000 0.477 102 G N 5.084 113.739 108.800 -0.241 0.000 2.627 102 G HA2 -0.389 3.550 3.960 -0.035 0.000 0.312 102 G HA3 -0.389 3.550 3.960 -0.035 0.000 0.312 102 G C 0.498 175.414 174.900 0.027 0.000 1.299 102 G CA 0.594 45.623 45.100 -0.120 0.000 0.989 102 G HN 0.646 nan 8.290 nan 0.000 0.547 103 N N 2.404 121.136 118.700 0.053 0.000 2.279 103 N HA 0.159 4.878 4.740 -0.035 0.000 0.226 103 N C 0.142 175.716 175.510 0.106 0.000 1.126 103 N CA 0.363 53.454 53.050 0.069 0.000 0.846 103 N CB 0.508 39.024 38.487 0.047 0.000 1.050 103 N HN 0.686 nan 8.380 nan 0.000 0.502 104 E N 0.507 120.803 120.200 0.160 0.000 2.313 104 E HA 0.306 4.635 4.350 -0.035 0.000 0.272 104 E C -0.285 176.399 176.600 0.139 0.000 1.038 104 E CA -0.471 56.025 56.400 0.161 0.000 0.863 104 E CB 2.146 31.989 29.700 0.239 0.000 1.060 104 E HN -0.181 nan 8.360 nan 0.000 0.402 105 V N 4.115 124.089 119.914 0.100 0.000 2.398 105 V HA 0.384 4.483 4.120 -0.035 0.000 0.286 105 V C -0.025 176.102 176.094 0.056 0.000 1.026 105 V CA -0.460 61.891 62.300 0.084 0.000 0.868 105 V CB 0.712 32.577 31.823 0.069 0.000 0.982 105 V HN 0.504 nan 8.190 nan 0.000 0.443 106 I N 4.401 125.000 120.570 0.049 0.000 2.533 106 I HA 0.485 4.634 4.170 -0.035 0.000 0.290 106 I C -0.693 175.431 176.117 0.012 0.000 1.056 106 I CA -0.529 60.779 61.300 0.013 0.000 1.057 106 I CB 2.098 40.087 38.000 -0.017 0.000 1.240 106 I HN 0.598 nan 8.210 nan 0.000 0.423 107 N N 3.818 122.518 118.700 -0.000 0.000 2.727 107 N HA 0.310 5.029 4.740 -0.035 0.000 0.252 107 N C -0.736 174.765 175.510 -0.015 0.000 1.283 107 N CA -0.498 52.550 53.050 -0.004 0.000 0.782 107 N CB 1.561 40.049 38.487 0.002 0.000 1.199 107 N HN 0.687 nan 8.380 nan 0.000 0.520 108 T N -2.612 111.928 114.554 -0.024 0.000 2.927 108 T HA 0.381 4.710 4.350 -0.035 0.000 0.286 108 T C 1.018 175.697 174.700 -0.034 0.000 1.040 108 T CA -0.628 61.454 62.100 -0.029 0.000 1.010 108 T CB 1.525 70.371 68.868 -0.035 0.000 1.177 108 T HN 0.008 nan 8.240 nan 0.000 0.546 109 E N 0.026 120.206 120.200 -0.033 0.000 2.130 109 E HA -0.114 4.215 4.350 -0.035 0.000 0.196 109 E C 2.216 178.790 176.600 -0.044 0.000 0.998 109 E CA 1.464 57.842 56.400 -0.037 0.000 0.806 109 E CB -0.126 29.555 29.700 -0.032 0.000 0.738 109 E HN 0.521 nan 8.360 nan 0.000 0.459 110 R N -0.941 119.534 120.500 -0.040 0.000 2.175 110 R HA 0.216 4.535 4.340 -0.035 0.000 0.202 110 R C -0.155 176.122 176.300 -0.038 0.000 1.018 110 R CA 0.049 56.125 56.100 -0.040 0.000 1.029 110 R CB 0.399 30.678 30.300 -0.036 0.000 0.959 110 R HN 0.020 nan 8.270 nan 0.000 0.480 111 L N 0.686 121.886 121.223 -0.037 0.000 2.409 111 L HA 0.361 4.680 4.340 -0.035 0.000 0.272 111 L C -1.315 175.545 176.870 -0.017 0.000 0.980 111 L CA -0.095 54.731 54.840 -0.024 0.000 0.826 111 L CB 2.384 44.420 42.059 -0.037 0.000 1.268 111 L HN -0.174 nan 8.230 nan 0.000 0.407 112 T N 4.447 119.000 114.554 -0.002 0.000 2.809 112 T HA 0.673 5.002 4.350 -0.035 0.000 0.296 112 T C -0.862 173.880 174.700 0.070 0.000 1.015 112 T CA -0.328 61.783 62.100 0.019 0.000 0.954 112 T CB 1.075 69.943 68.868 -0.001 0.000 0.950 112 T HN 0.289 nan 8.240 nan 0.000 0.450 113 V N 6.341 126.304 119.914 0.081 0.000 2.588 113 V HA 0.424 4.523 4.120 -0.035 0.000 0.304 113 V C -2.321 173.856 176.094 0.139 0.000 1.042 113 V CA -2.448 59.932 62.300 0.133 0.000 0.877 113 V CB 1.985 33.890 31.823 0.136 0.000 0.996 113 V HN 0.606 nan 8.190 nan 0.000 0.425 114 P HA -0.016 nan 4.420 nan 0.000 0.267 114 P C -0.118 177.317 177.300 0.226 0.000 1.201 114 P CA 0.087 63.334 63.100 0.244 0.000 0.775 114 P CB 0.191 32.086 31.700 0.325 0.000 0.854 115 H N 3.175 122.347 119.070 0.170 0.000 3.064 115 H HA -0.134 4.399 4.556 -0.038 0.000 0.329 115 H C 0.838 176.249 175.328 0.138 0.000 1.020 115 H CA 0.332 56.484 56.048 0.173 0.000 1.402 115 H CB 0.401 30.250 29.762 0.144 0.000 1.379 115 H HN 0.515 nan 8.280 nan 0.000 0.594 116 Y N 3.233 123.223 120.300 -0.517 0.000 2.384 116 Y HA -0.090 4.437 4.550 -0.038 0.000 0.289 116 Y C 0.690 176.495 175.900 -0.158 0.000 1.152 116 Y CA 1.387 59.318 58.100 -0.282 0.000 1.258 116 Y CB 0.041 38.331 38.460 -0.283 0.000 0.979 116 Y HN 0.578 nan 8.280 nan 0.000 0.549 117 D N -0.709 119.218 120.400 -0.787 0.000 2.563 117 D HA 0.048 4.667 4.640 -0.035 0.000 0.256 117 D C 1.677 177.856 176.300 -0.201 0.000 1.400 117 D CA 0.422 54.085 54.000 -0.562 0.000 0.800 117 D CB -0.312 39.904 40.800 -0.974 0.000 1.145 117 D HN 0.385 nan 8.370 nan 0.000 0.501 118 M N -0.696 118.938 119.600 0.056 0.000 2.202 118 M HA -0.079 4.380 4.480 -0.035 0.000 0.262 118 M C 1.299 177.508 176.300 -0.151 0.000 1.063 118 M CA 1.268 56.527 55.300 -0.069 0.000 1.097 118 M CB -0.397 32.226 32.600 0.039 0.000 1.382 118 M HN -0.162 nan 8.290 nan 0.000 0.413 119 K N 0.582 120.911 120.400 -0.119 0.000 2.442 119 K HA 0.017 4.316 4.320 -0.035 0.000 0.198 119 K C 0.951 177.539 176.600 -0.021 0.000 1.042 119 K CA 0.631 56.856 56.287 -0.103 0.000 0.958 119 K CB -0.270 32.129 32.500 -0.168 0.000 0.766 119 K HN 0.484 nan 8.250 nan 0.000 0.474 120 N N 0.953 119.586 118.700 -0.111 0.000 2.336 120 N HA 0.011 4.730 4.740 -0.035 0.000 0.189 120 N C -0.404 174.858 175.510 -0.414 0.000 1.113 120 N CA 0.363 53.368 53.050 -0.075 0.000 0.858 120 N CB 0.517 38.944 38.487 -0.100 0.000 0.970 120 N HN 0.090 nan 8.380 nan 0.000 0.471 121 R N -0.412 119.697 120.500 -0.652 0.000 2.412 121 R HA 0.304 4.623 4.340 -0.035 0.000 0.304 121 R C 1.035 176.702 176.300 -1.054 0.000 1.066 121 R CA -0.366 55.095 56.100 -1.065 0.000 0.923 121 R CB 1.140 30.637 30.300 -1.338 0.000 1.156 121 R HN -0.076 nan 8.270 nan 0.000 0.513 122 G N 2.388 110.492 108.800 -1.161 0.000 2.448 122 G HA2 -0.266 3.673 3.960 -0.035 0.000 0.219 122 G HA3 -0.266 3.673 3.960 -0.035 0.000 0.219 122 G C 1.075 175.854 174.900 -0.203 0.000 1.127 122 G CA 0.512 45.252 45.100 -0.601 0.000 0.766 122 G HN 0.646 nan 8.290 nan 0.000 0.552 123 F N -0.534 119.326 119.950 -0.149 0.000 2.451 123 F HA 0.296 4.802 4.527 -0.035 0.000 0.299 123 F C 2.253 178.015 175.800 -0.063 0.000 1.101 123 F CA 0.458 58.417 58.000 -0.069 0.000 1.436 123 F CB -0.287 38.663 39.000 -0.083 0.000 1.074 123 F HN 0.085 nan 8.300 nan 0.000 0.553 124 M N -0.102 119.313 119.600 -0.308 0.000 2.556 124 M HA 0.127 4.586 4.480 -0.035 0.000 0.264 124 M C 2.087 178.324 176.300 -0.105 0.000 1.163 124 M CA 0.767 55.971 55.300 -0.159 0.000 1.186 124 M CB -0.198 32.217 32.600 -0.309 0.000 1.321 124 M HN 0.205 nan 8.290 nan 0.000 0.485 125 L N -1.392 119.721 121.223 -0.184 0.000 2.056 125 L HA -0.144 4.175 4.340 -0.035 0.000 0.207 125 L C 2.128 178.933 176.870 -0.108 0.000 1.078 125 L CA 1.525 56.269 54.840 -0.159 0.000 0.749 125 L CB -0.519 41.389 42.059 -0.252 0.000 0.901 125 L HN 0.406 nan 8.230 nan 0.000 0.433 126 W N 0.491 121.736 121.300 -0.091 0.000 2.409 126 W HA -0.068 4.572 4.660 -0.033 0.000 0.299 126 W C -0.285 176.186 176.519 -0.080 0.000 1.203 126 W CA 0.473 57.766 57.345 -0.087 0.000 1.298 126 W CB -1.452 27.875 29.460 -0.221 0.000 1.127 126 W HN 0.075 nan 8.180 nan 0.000 0.528 127 P HA -0.211 nan 4.420 nan 0.000 0.216 127 P C 1.675 179.105 177.300 0.216 0.000 1.150 127 P CA 1.283 64.506 63.100 0.205 0.000 0.837 127 P CB -0.212 31.645 31.700 0.263 0.000 0.786 128 L N -1.479 119.822 121.223 0.131 0.000 2.046 128 L HA -0.093 4.226 4.340 -0.035 0.000 0.208 128 L C 2.159 179.058 176.870 0.049 0.000 1.077 128 L CA 1.707 56.569 54.840 0.036 0.000 0.747 128 L CB -1.481 40.538 42.059 -0.067 0.000 0.896 128 L HN -0.130 nan 8.230 nan 0.000 0.432 129 F N 0.410 120.340 119.950 -0.033 0.000 2.234 129 F HA -0.167 4.338 4.527 -0.036 0.000 0.299 129 F C 2.464 178.312 175.800 0.079 0.000 1.087 129 F CA 1.788 59.772 58.000 -0.027 0.000 1.340 129 F CB -0.231 38.715 39.000 -0.091 0.000 1.031 129 F HN 0.342 nan 8.300 nan 0.000 0.500 130 E N 0.738 121.057 120.200 0.197 0.000 2.072 130 E HA -0.218 4.111 4.350 -0.035 0.000 0.191 130 E C 2.094 178.708 176.600 0.023 0.000 0.985 130 E CA 1.852 58.331 56.400 0.132 0.000 0.801 130 E CB -0.327 29.559 29.700 0.311 0.000 0.750 130 E HN 0.670 nan 8.360 nan 0.000 0.452 131 I N -3.230 117.372 120.570 0.053 0.000 3.860 131 I HA 0.327 4.475 4.170 -0.035 0.000 0.319 131 I C 0.748 176.867 176.117 0.003 0.000 1.279 131 I CA 0.238 61.569 61.300 0.051 0.000 1.220 131 I CB 0.846 38.927 38.000 0.135 0.000 1.027 131 I HN -0.012 nan 8.210 nan 0.000 0.428 132 A N 2.168 124.927 122.820 -0.100 0.000 3.453 132 A HA 0.487 4.786 4.320 -0.035 0.000 0.262 132 A C -1.962 175.485 177.584 -0.228 0.000 1.026 132 A CA -0.672 51.274 52.037 -0.153 0.000 0.938 132 A CB -0.187 18.651 19.000 -0.271 0.000 1.246 132 A HN 0.097 nan 8.150 nan 0.000 0.546 133 P HA -0.125 nan 4.420 nan 0.000 0.222 133 P C 0.491 177.690 177.300 -0.167 0.000 1.147 133 P CA 1.264 64.000 63.100 -0.608 0.000 0.790 133 P CB 0.421 31.663 31.700 -0.765 0.000 0.780 134 E N -0.538 119.593 120.200 -0.114 0.000 2.463 134 E HA 0.122 4.451 4.350 -0.035 0.000 0.193 134 E C 0.757 177.333 176.600 -0.040 0.000 1.041 134 E CA -0.658 55.717 56.400 -0.043 0.000 0.879 134 E CB -0.555 29.120 29.700 -0.041 0.000 0.997 134 E HN 0.302 nan 8.360 nan 0.000 0.478 135 L N 1.332 122.505 121.223 -0.083 0.000 2.525 135 L HA -0.014 4.305 4.340 -0.035 0.000 0.278 135 L C -0.438 176.372 176.870 -0.100 0.000 1.218 135 L CA 0.080 54.828 54.840 -0.153 0.000 0.878 135 L CB 0.555 42.421 42.059 -0.323 0.000 1.127 135 L HN -0.241 nan 8.230 nan 0.000 0.492 136 V N 5.224 125.074 119.914 -0.106 0.000 2.540 136 V HA 0.366 4.465 4.120 -0.035 0.000 0.302 136 V C -0.121 175.938 176.094 -0.060 0.000 1.035 136 V CA -0.645 61.651 62.300 -0.007 0.000 0.873 136 V CB 1.464 33.304 31.823 0.029 0.000 0.992 136 V HN 0.480 nan 8.190 nan 0.000 0.428 137 F N 4.544 124.490 119.950 -0.007 0.000 2.406 137 F HA 0.327 4.839 4.527 -0.026 0.000 0.327 137 F C -1.009 174.801 175.800 0.018 0.000 1.153 137 F CA -1.587 56.417 58.000 0.006 0.000 1.218 137 F CB 0.273 39.274 39.000 0.001 0.000 1.215 137 F HN 0.347 nan 8.300 nan 0.000 0.570 138 P HA -0.197 nan 4.420 nan 0.000 0.217 138 P C 0.671 178.039 177.300 0.113 0.000 1.148 138 P CA 1.663 64.841 63.100 0.130 0.000 0.828 138 P CB -0.034 31.743 31.700 0.129 0.000 0.783 139 D N -2.465 118.014 120.400 0.131 0.000 2.340 139 D HA 0.100 4.719 4.640 -0.035 0.000 0.220 139 D C 1.424 177.763 176.300 0.066 0.000 1.039 139 D CA 0.603 54.649 54.000 0.076 0.000 0.866 139 D CB -0.656 40.171 40.800 0.046 0.000 0.913 139 D HN 0.255 nan 8.370 nan 0.000 0.523 140 G N 0.019 108.875 108.800 0.093 0.000 2.213 140 G HA2 -0.264 3.675 3.960 -0.035 0.000 0.226 140 G HA3 -0.264 3.675 3.960 -0.035 0.000 0.226 140 G C 0.070 175.016 174.900 0.077 0.000 0.992 140 G CA -0.051 45.091 45.100 0.070 0.000 0.632 140 G HN 0.444 nan 8.290 nan 0.000 0.511 141 E N 0.195 120.445 120.200 0.083 0.000 2.408 141 E HA 0.561 4.890 4.350 -0.035 0.000 0.259 141 E C 0.424 177.138 176.600 0.190 0.000 1.110 141 E CA 0.299 56.727 56.400 0.046 0.000 0.929 141 E CB 0.455 30.078 29.700 -0.129 0.000 0.971 141 E HN 0.415 nan 8.360 nan 0.000 0.438 142 M N 1.970 121.652 119.600 0.137 0.000 2.456 142 M HA 0.140 4.599 4.480 -0.035 0.000 0.324 142 M C 0.433 176.861 176.300 0.214 0.000 1.124 142 M CA -0.592 54.819 55.300 0.185 0.000 0.959 142 M CB 1.810 34.460 32.600 0.083 0.000 1.692 142 M HN 0.470 nan 8.290 nan 0.000 0.444 143 L N 2.919 124.313 121.223 0.284 0.000 2.042 143 L HA -0.111 4.208 4.340 -0.035 0.000 0.210 143 L C 2.398 179.300 176.870 0.054 0.000 1.076 143 L CA 2.099 57.095 54.840 0.260 0.000 0.749 143 L CB -0.592 41.576 42.059 0.183 0.000 0.893 143 L HN 0.818 nan 8.230 nan 0.000 0.432 144 R N -0.631 119.922 120.500 0.089 0.000 2.091 144 R HA -0.253 4.066 4.340 -0.035 0.000 0.238 144 R C 2.326 178.578 176.300 -0.080 0.000 1.136 144 R CA 2.075 58.168 56.100 -0.012 0.000 0.959 144 R CB -0.514 29.858 30.300 0.120 0.000 0.856 144 R HN 0.704 nan 8.270 nan 0.000 0.437 145 Q N 0.556 120.338 119.800 -0.030 0.000 2.084 145 Q HA -0.165 4.154 4.340 -0.035 0.000 0.202 145 Q C 2.137 178.101 176.000 -0.060 0.000 0.978 145 Q CA 1.841 57.626 55.803 -0.029 0.000 0.844 145 Q CB -0.127 28.598 28.738 -0.022 0.000 0.898 145 Q HN 0.511 nan 8.270 nan 0.000 0.426 146 I N 0.748 121.259 120.570 -0.100 0.000 2.252 146 I HA -0.297 3.852 4.170 -0.035 0.000 0.245 146 I C 2.323 178.300 176.117 -0.234 0.000 1.102 146 I CA 0.884 62.088 61.300 -0.160 0.000 1.385 146 I CB -0.203 37.701 38.000 -0.159 0.000 1.064 146 I HN 0.210 nan 8.210 nan 0.000 0.414 147 L N -0.238 120.810 121.223 -0.291 0.000 2.093 147 L HA -0.236 4.083 4.340 -0.035 0.000 0.208 147 L C 2.755 179.440 176.870 -0.308 0.000 1.085 147 L CA 1.251 55.837 54.840 -0.423 0.000 0.755 147 L CB -0.885 40.697 42.059 -0.796 0.000 0.904 147 L HN 0.408 nan 8.230 nan 0.000 0.435 148 H N -0.158 118.739 119.070 -0.289 0.000 2.353 148 H HA -0.156 4.379 4.556 -0.035 0.000 0.300 148 H C 1.995 177.207 175.328 -0.193 0.000 1.090 148 H CA 2.012 57.943 56.048 -0.194 0.000 1.327 148 H CB 0.281 29.961 29.762 -0.138 0.000 1.383 148 H HN 0.223 nan 8.280 nan 0.000 0.508 149 T N 1.270 115.699 114.554 -0.208 0.000 2.737 149 T HA -0.055 4.273 4.350 -0.035 0.000 0.265 149 T C 2.115 176.605 174.700 -0.350 0.000 1.038 149 T CA 0.832 62.781 62.100 -0.253 0.000 1.144 149 T CB 0.111 68.882 68.868 -0.162 0.000 0.866 149 T HN 0.268 nan 8.240 nan 0.000 0.434 150 R N 0.677 120.891 120.500 -0.476 0.000 2.200 150 R HA 0.361 4.679 4.340 -0.035 0.000 0.208 150 R C 1.610 177.516 176.300 -0.656 0.000 1.033 150 R CA 0.685 56.351 56.100 -0.723 0.000 1.000 150 R CB -0.758 28.693 30.300 -1.415 0.000 0.906 150 R HN 0.408 nan 8.270 nan 0.000 0.462 151 A N 0.974 123.513 122.820 -0.468 0.000 2.872 151 A HA -0.211 4.088 4.320 -0.035 0.000 0.273 151 A C -0.247 177.296 177.584 -0.068 0.000 1.442 151 A CA 0.386 52.289 52.037 -0.224 0.000 0.801 151 A CB -2.613 16.275 19.000 -0.188 0.000 1.031 151 A HN 0.197 nan 8.150 nan 0.000 0.582 152 F N 1.094 121.065 119.950 0.036 0.000 2.623 152 F HA 0.261 4.766 4.527 -0.037 0.000 0.383 152 F C 1.147 177.136 175.800 0.315 0.000 1.077 152 F CA 0.405 58.490 58.000 0.143 0.000 1.268 152 F CB 0.125 39.203 39.000 0.129 0.000 1.053 152 F HN 0.412 nan 8.300 nan 0.000 0.571 153 D N 3.162 123.779 120.400 0.361 0.000 2.449 153 D HA -0.016 4.603 4.640 -0.035 0.000 0.236 153 D C 0.097 176.396 176.300 -0.001 0.000 1.149 153 D CA 0.039 54.144 54.000 0.175 0.000 0.878 153 D CB 0.572 41.409 40.800 0.062 0.000 1.198 153 D HN 0.374 nan 8.370 nan 0.000 0.446 154 K N 1.759 121.936 120.400 -0.372 0.000 2.469 154 K HA 0.116 4.415 4.320 -0.035 0.000 0.274 154 K C -0.027 176.210 176.600 -0.604 0.000 0.983 154 K CA -0.118 55.519 56.287 -1.083 0.000 0.974 154 K CB 0.494 32.520 32.500 -0.790 0.000 0.913 154 K HN 0.381 nan 8.250 nan 0.000 0.493 155 L N 2.400 123.254 121.223 -0.615 0.000 2.421 155 L HA 0.189 4.508 4.340 -0.035 0.000 0.263 155 L C 0.402 177.300 176.870 0.046 0.000 1.122 155 L CA -0.961 53.777 54.840 -0.170 0.000 0.804 155 L CB 0.439 42.422 42.059 -0.127 0.000 1.150 155 L HN 0.541 nan 8.230 nan 0.000 0.457 156 N N 1.238 120.007 118.700 0.115 0.000 2.529 156 N HA 0.226 4.945 4.740 -0.035 0.000 0.278 156 N C -0.459 175.197 175.510 0.243 0.000 1.146 156 N CA -0.342 52.783 53.050 0.126 0.000 0.980 156 N CB 0.980 39.497 38.487 0.050 0.000 1.124 156 N HN 0.436 nan 8.380 nan 0.000 0.458 157 K N 0.420 120.906 120.400 0.143 0.000 2.168 157 K HA 0.099 4.398 4.320 -0.035 0.000 0.258 157 K C 0.594 177.271 176.600 0.128 0.000 1.010 157 K CA -0.492 55.831 56.287 0.060 0.000 0.929 157 K CB 1.204 33.672 32.500 -0.053 0.000 0.998 157 K HN 0.466 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.310 121.300 0.017 0.000 2.388 158 W HA 0.000 4.639 4.660 -0.034 0.000 0.303 158 W CA 0.000 57.383 57.345 0.063 0.000 1.226 158 W CB 0.000 29.541 29.460 0.135 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535