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 1kqc_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 3 I N 4.045 124.605 120.570 -0.016 0.000 2.493 3 I HA -0.072 4.105 4.170 0.012 0.000 0.254 3 I C 1.446 177.553 176.117 -0.016 0.000 1.160 3 I CA 1.085 62.373 61.300 -0.019 0.000 1.445 3 I CB -0.049 37.939 38.000 -0.018 0.000 1.086 3 I HN 0.623 nan 8.210 nan 0.000 0.433 4 I N -0.360 120.202 120.570 -0.012 0.000 2.315 4 I HA -0.180 3.997 4.170 0.012 0.000 0.248 4 I C 2.475 178.586 176.117 -0.011 0.000 1.117 4 I CA 1.036 62.331 61.300 -0.010 0.000 1.404 4 I CB -1.603 36.393 38.000 -0.007 0.000 1.071 4 I HN 0.159 nan 8.210 nan 0.000 0.419 5 S N 0.770 116.463 115.700 -0.012 0.000 2.382 5 S HA -0.097 4.380 4.470 0.012 0.000 0.228 5 S C 2.283 176.875 174.600 -0.014 0.000 1.027 5 S CA 0.944 59.137 58.200 -0.012 0.000 0.991 5 S CB -0.258 62.935 63.200 -0.011 0.000 0.823 5 S HN 0.239 nan 8.310 nan 0.000 0.469 6 V N 2.024 121.927 119.914 -0.017 0.000 2.295 6 V HA -0.212 3.915 4.120 0.012 0.000 0.246 6 V C 2.664 178.745 176.094 -0.021 0.000 1.049 6 V CA 1.761 64.048 62.300 -0.022 0.000 1.024 6 V CB -1.202 30.602 31.823 -0.031 0.000 0.648 6 V HN 0.545 nan 8.190 nan 0.000 0.447 7 A N -0.457 122.351 122.820 -0.019 0.000 1.933 7 A HA -0.143 4.184 4.320 0.012 0.000 0.218 7 A C 2.153 179.730 177.584 -0.011 0.000 1.175 7 A CA 1.727 53.754 52.037 -0.016 0.000 0.628 7 A CB -0.505 18.487 19.000 -0.012 0.000 0.814 7 A HN 0.530 nan 8.150 nan 0.000 0.444 8 L N -1.799 119.418 121.223 -0.010 0.000 2.395 8 L HA 0.007 4.354 4.340 0.012 0.000 0.218 8 L C 2.296 179.159 176.870 -0.011 0.000 1.130 8 L CA 1.176 56.011 54.840 -0.009 0.000 0.826 8 L CB -0.063 41.990 42.059 -0.010 0.000 0.941 8 L HN 0.245 nan 8.230 nan 0.000 0.451 9 K N 0.776 121.169 120.400 -0.011 0.000 2.365 9 K HA 0.069 4.397 4.320 0.012 0.000 0.195 9 K C 0.770 177.378 176.600 0.013 0.000 1.079 9 K CA -0.109 56.171 56.287 -0.012 0.000 0.979 9 K CB 0.329 32.821 32.500 -0.014 0.000 0.929 9 K HN 0.164 nan 8.250 nan 0.000 0.523 10 R N 1.390 121.897 120.500 0.013 0.000 2.734 10 R HA 0.107 4.454 4.340 0.012 0.000 0.266 10 R C -0.093 176.246 176.300 0.065 0.000 1.044 10 R CA 0.045 56.158 56.100 0.022 0.000 1.128 10 R CB -0.007 30.271 30.300 -0.037 0.000 1.010 10 R HN 0.231 nan 8.270 nan 0.000 0.461 11 H N -1.276 117.719 119.070 -0.125 0.000 3.017 11 H HA 0.286 4.848 4.556 0.011 0.000 0.346 11 H C -1.476 173.769 175.328 -0.138 0.000 1.286 11 H CA -1.136 54.833 56.048 -0.132 0.000 1.120 11 H CB 1.220 30.877 29.762 -0.175 0.000 1.860 11 H HN 0.567 nan 8.280 nan 0.000 0.542 12 S N 1.534 117.085 115.700 -0.249 0.000 2.422 12 S HA 0.164 4.641 4.470 0.012 0.000 0.283 12 S C -0.132 174.227 174.600 -0.402 0.000 1.163 12 S CA -0.267 57.771 58.200 -0.270 0.000 1.054 12 S CB -0.122 63.026 63.200 -0.086 0.000 0.967 12 S HN 0.530 nan 8.310 nan 0.000 0.499 13 T N 4.960 119.169 114.554 -0.575 0.000 2.888 13 T HA 0.096 4.453 4.350 0.012 0.000 0.301 13 T C 1.142 175.620 174.700 -0.370 0.000 1.001 13 T CA -0.263 61.479 62.100 -0.596 0.000 1.147 13 T CB 0.410 68.714 68.868 -0.941 0.000 0.931 13 T HN 0.394 nan 8.240 nan 0.000 0.541 14 K N 1.064 121.261 120.400 -0.339 0.000 2.353 14 K HA 0.429 4.756 4.320 0.012 0.000 0.195 14 K C 0.322 176.877 176.600 -0.075 0.000 1.031 14 K CA 0.006 56.167 56.287 -0.211 0.000 1.079 14 K CB 0.909 33.101 32.500 -0.513 0.000 0.857 14 K HN 0.646 nan 8.250 nan 0.000 0.535 15 A N 0.911 123.632 122.820 -0.165 0.000 2.491 15 A HA 0.627 4.954 4.320 0.012 0.000 0.293 15 A C -1.412 176.110 177.584 -0.104 0.000 1.047 15 A CA -0.713 51.320 52.037 -0.007 0.000 0.735 15 A CB 0.529 19.564 19.000 0.060 0.000 1.281 15 A HN 0.019 nan 8.150 nan 0.000 0.398 16 F N 1.061 121.053 119.950 0.069 0.000 2.432 16 F HA 0.454 4.987 4.527 0.010 0.000 0.329 16 F C 0.585 176.421 175.800 0.059 0.000 1.076 16 F CA -0.287 57.755 58.000 0.069 0.000 1.018 16 F CB 1.469 40.498 39.000 0.049 0.000 1.201 16 F HN 0.571 nan 8.300 nan 0.000 0.489 17 D N 1.753 122.303 120.400 0.251 0.000 2.393 17 D HA 0.244 4.891 4.640 0.012 0.000 0.232 17 D C 0.804 177.198 176.300 0.157 0.000 1.192 17 D CA 0.039 54.127 54.000 0.146 0.000 0.882 17 D CB 1.381 42.231 40.800 0.083 0.000 1.038 17 D HN 0.644 nan 8.370 nan 0.000 0.499 18 A N 3.031 125.925 122.820 0.122 0.000 2.186 18 A HA -0.156 4.171 4.320 0.012 0.000 0.219 18 A C 1.964 179.585 177.584 0.061 0.000 1.159 18 A CA 1.598 53.685 52.037 0.084 0.000 0.680 18 A CB -0.271 18.766 19.000 0.061 0.000 0.787 18 A HN 0.560 nan 8.150 nan 0.000 0.467 19 S N -1.074 114.661 115.700 0.058 0.000 2.558 19 S HA 0.137 4.614 4.470 0.012 0.000 0.217 19 S C 0.585 175.213 174.600 0.046 0.000 0.975 19 S CA -0.117 58.107 58.200 0.040 0.000 0.912 19 S CB -0.052 63.162 63.200 0.024 0.000 0.776 19 S HN 0.469 nan 8.310 nan 0.000 0.526 20 K N 2.176 122.623 120.400 0.079 0.000 2.264 20 K HA 0.374 4.701 4.320 0.012 0.000 0.277 20 K C -0.626 176.077 176.600 0.171 0.000 1.067 20 K CA -0.509 55.842 56.287 0.106 0.000 0.900 20 K CB 0.827 33.395 32.500 0.112 0.000 1.124 20 K HN 0.077 nan 8.250 nan 0.000 0.469 21 K N 2.667 123.147 120.400 0.134 0.000 2.118 21 K HA 0.400 4.727 4.320 0.012 0.000 0.254 21 K C 0.371 177.062 176.600 0.152 0.000 0.961 21 K CA -0.783 55.591 56.287 0.145 0.000 0.876 21 K CB 1.361 33.925 32.500 0.107 0.000 1.077 21 K HN 0.412 nan 8.250 nan 0.000 0.440 22 L N 1.746 123.043 121.223 0.124 0.000 2.461 22 L HA 0.071 4.418 4.340 0.012 0.000 0.272 22 L C 1.325 178.209 176.870 0.024 0.000 1.197 22 L CA -0.061 54.784 54.840 0.009 0.000 0.836 22 L CB 0.228 42.140 42.059 -0.245 0.000 1.105 22 L HN 0.779 nan 8.230 nan 0.000 0.477 23 T N -0.885 113.673 114.554 0.006 0.000 2.726 23 T HA 0.261 4.618 4.350 0.012 0.000 0.294 23 T C 1.191 175.882 174.700 -0.015 0.000 1.013 23 T CA -0.137 61.967 62.100 0.006 0.000 0.996 23 T CB 1.231 70.100 68.868 0.001 0.000 1.016 23 T HN 0.651 nan 8.240 nan 0.000 0.529 24 A N -0.109 122.709 122.820 -0.004 0.000 1.902 24 A HA -0.090 4.237 4.320 0.012 0.000 0.217 24 A C 2.331 179.898 177.584 -0.028 0.000 1.181 24 A CA 1.949 53.982 52.037 -0.006 0.000 0.623 24 A CB -1.189 17.812 19.000 0.001 0.000 0.818 24 A HN 1.038 nan 8.150 nan 0.000 0.443 25 E N -0.210 119.973 120.200 -0.030 0.000 2.072 25 E HA -0.214 4.143 4.350 0.012 0.000 0.191 25 E C 1.906 178.469 176.600 -0.061 0.000 0.985 25 E CA 1.320 57.697 56.400 -0.039 0.000 0.801 25 E CB -0.129 29.551 29.700 -0.032 0.000 0.750 25 E HN 0.752 nan 8.360 nan 0.000 0.452 26 E N 0.088 120.245 120.200 -0.073 0.000 2.110 26 E HA -0.182 4.175 4.350 0.012 0.000 0.193 26 E C 2.016 178.519 176.600 -0.160 0.000 0.988 26 E CA 0.830 57.165 56.400 -0.108 0.000 0.804 26 E CB -0.114 29.523 29.700 -0.104 0.000 0.745 26 E HN 0.334 nan 8.360 nan 0.000 0.458 27 A N 1.517 124.226 122.820 -0.184 0.000 1.933 27 A HA -0.203 4.124 4.320 0.012 0.000 0.218 27 A C 1.974 179.482 177.584 -0.125 0.000 1.175 27 A CA 1.226 53.118 52.037 -0.242 0.000 0.628 27 A CB -0.202 18.707 19.000 -0.153 0.000 0.814 27 A HN 0.052 nan 8.150 nan 0.000 0.444 28 E N 0.262 120.414 120.200 -0.080 0.000 2.107 28 E HA -0.114 4.243 4.350 0.012 0.000 0.191 28 E C 1.923 178.487 176.600 -0.059 0.000 0.982 28 E CA 1.107 57.475 56.400 -0.054 0.000 0.809 28 E CB -0.312 29.366 29.700 -0.036 0.000 0.756 28 E HN 0.658 nan 8.360 nan 0.000 0.459 29 K N 0.800 121.157 120.400 -0.072 0.000 2.097 29 K HA -0.073 4.254 4.320 0.012 0.000 0.206 29 K C 2.370 178.930 176.600 -0.067 0.000 1.049 29 K CA 1.333 57.578 56.287 -0.071 0.000 0.933 29 K CB -0.351 32.099 32.500 -0.083 0.000 0.717 29 K HN 0.246 nan 8.250 nan 0.000 0.442 30 I N -1.230 119.294 120.570 -0.076 0.000 2.493 30 I HA -0.200 3.977 4.170 0.012 0.000 0.254 30 I C 1.716 177.836 176.117 0.005 0.000 1.160 30 I CA 1.310 62.615 61.300 0.008 0.000 1.445 30 I CB -0.205 37.820 38.000 0.041 0.000 1.086 30 I HN -0.046 nan 8.210 nan 0.000 0.433 31 K N 1.061 121.410 120.400 -0.085 0.000 2.097 31 K HA -0.057 4.270 4.320 0.012 0.000 0.205 31 K C 2.115 178.647 176.600 -0.113 0.000 1.050 31 K CA 1.873 58.066 56.287 -0.157 0.000 0.938 31 K CB -0.251 32.180 32.500 -0.114 0.000 0.718 31 K HN 0.366 nan 8.250 nan 0.000 0.442 32 T N 2.095 116.634 114.554 -0.025 0.000 2.788 32 T HA -0.088 4.269 4.350 0.012 0.000 0.268 32 T C 1.841 176.599 174.700 0.096 0.000 1.044 32 T CA 0.916 63.063 62.100 0.078 0.000 1.139 32 T CB -0.125 68.763 68.868 0.033 0.000 0.867 32 T HN 0.110 nan 8.240 nan 0.000 0.454 33 L N 0.353 121.589 121.223 0.022 0.000 2.046 33 L HA -0.076 4.271 4.340 0.012 0.000 0.208 33 L C 2.467 179.308 176.870 -0.048 0.000 1.077 33 L CA 1.200 56.066 54.840 0.042 0.000 0.747 33 L CB -0.568 41.547 42.059 0.093 0.000 0.896 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 L N -0.753 120.304 121.223 -0.277 0.000 2.017 34 L HA -0.269 4.078 4.340 0.012 0.000 0.208 34 L C 2.708 179.215 176.870 -0.605 0.000 1.073 34 L CA 1.484 55.827 54.840 -0.829 0.000 0.745 34 L CB -0.590 40.513 42.059 -1.594 0.000 0.894 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 Q N -0.351 119.268 119.800 -0.301 0.000 2.084 35 Q HA -0.220 4.127 4.340 0.012 0.000 0.202 35 Q C 1.653 177.580 176.000 -0.121 0.000 0.978 35 Q CA 1.751 57.486 55.803 -0.115 0.000 0.844 35 Q CB -0.044 28.637 28.738 -0.094 0.000 0.898 35 Q HN 0.508 nan 8.270 nan 0.000 0.426 36 Y N 0.378 120.688 120.300 0.016 0.000 2.470 36 Y HA 0.198 4.755 4.550 0.011 0.000 0.284 36 Y C 0.722 176.677 175.900 0.091 0.000 1.188 36 Y CA -0.108 58.032 58.100 0.067 0.000 1.269 36 Y CB 0.506 38.982 38.460 0.026 0.000 1.094 36 Y HN -0.013 nan 8.280 nan 0.000 0.518 37 S N 2.553 118.342 115.700 0.148 0.000 2.568 37 S HA 0.120 4.597 4.470 0.012 0.000 0.282 37 S C -1.975 172.808 174.600 0.305 0.000 1.338 37 S CA -1.335 56.956 58.200 0.151 0.000 1.045 37 S CB 0.398 63.585 63.200 -0.021 0.000 0.873 37 S HN 0.113 nan 8.310 nan 0.000 0.516 38 P HA 0.398 nan 4.420 nan 0.000 0.279 38 P C -1.172 176.297 177.300 0.282 0.000 1.282 38 P CA -0.480 62.753 63.100 0.222 0.000 0.788 38 P CB 0.891 32.675 31.700 0.140 0.000 1.139 39 S N -2.553 113.231 115.700 0.140 0.000 2.578 39 S HA 0.256 4.733 4.470 0.012 0.000 0.272 39 S C -0.627 173.939 174.600 -0.056 0.000 1.145 39 S CA -0.870 57.349 58.200 0.032 0.000 0.835 39 S CB 0.463 63.581 63.200 -0.138 0.000 1.104 39 S HN 0.439 nan 8.310 nan 0.000 0.458 40 S N 1.983 117.614 115.700 -0.116 0.000 2.544 40 S HA 0.352 4.829 4.470 0.012 0.000 0.290 40 S C 1.363 175.937 174.600 -0.043 0.000 1.276 40 S CA 1.208 59.370 58.200 -0.064 0.000 1.075 40 S CB -1.011 62.233 63.200 0.073 0.000 0.849 40 S HN 2.454 nan 8.310 nan 0.000 0.494 41 T N 1.955 116.491 114.554 -0.030 0.000 5.060 41 T HA -0.328 4.029 4.350 0.012 0.000 0.309 41 T C 0.340 175.055 174.700 0.024 0.000 1.248 41 T CA 1.574 63.694 62.100 0.034 0.000 2.322 41 T CB -2.715 66.246 68.868 0.154 0.000 1.982 41 T HN 1.337 nan 8.240 nan 0.000 0.955 42 N N -0.234 118.452 118.700 -0.022 0.000 2.725 42 N HA -0.239 4.508 4.740 0.012 0.000 0.249 42 N C 1.015 176.463 175.510 -0.103 0.000 1.103 42 N CA 1.884 54.907 53.050 -0.044 0.000 0.707 42 N CB -1.490 36.995 38.487 -0.003 0.000 1.043 42 N HN 1.235 nan 8.380 nan 0.000 0.553 43 S N -0.858 114.753 115.700 -0.150 0.000 2.447 43 S HA -0.162 4.315 4.470 0.012 0.000 0.233 43 S C 0.721 175.190 174.600 -0.219 0.000 1.006 43 S CA 1.030 59.151 58.200 -0.131 0.000 0.957 43 S CB -0.274 62.803 63.200 -0.205 0.000 0.773 43 S HN 0.543 nan 8.310 nan 0.000 0.507 44 Q N 1.512 120.923 119.800 -0.648 0.000 2.388 44 Q HA -0.122 4.225 4.340 0.012 0.000 0.346 44 Q C -2.151 173.209 176.000 -1.067 0.000 1.319 44 Q CA 0.487 55.437 55.803 -1.422 0.000 1.023 44 Q CB -1.571 26.817 28.738 -0.582 0.000 1.247 44 Q HN 0.591 nan 8.270 nan 0.000 0.411 45 P HA -0.012 nan 4.420 nan 0.000 0.228 45 P C -0.952 176.148 177.300 -0.333 0.000 1.748 45 P CA 0.400 63.182 63.100 -0.530 0.000 0.909 45 P CB -0.733 30.709 31.700 -0.430 0.000 1.882 46 W N -0.504 120.690 121.300 -0.177 0.000 3.038 46 W HA 0.718 5.385 4.660 0.012 0.000 0.347 46 W C -1.600 174.520 176.519 -0.664 0.000 1.219 46 W CA -1.375 55.722 57.345 -0.413 0.000 1.142 46 W CB 0.222 29.379 29.460 -0.506 0.000 1.484 46 W HN -0.005 nan 8.180 nan 0.000 0.586 47 H N -0.390 118.135 119.070 -0.908 0.000 3.046 47 H HA 0.663 5.226 4.556 0.011 0.000 0.363 47 H C -1.996 172.561 175.328 -1.286 0.000 1.203 47 H CA -1.321 54.044 56.048 -1.137 0.000 1.169 47 H CB 1.568 30.302 29.762 -1.714 0.000 1.851 47 H HN 0.321 nan 8.280 nan 0.000 0.546 48 F N 3.556 122.941 119.950 -0.943 0.000 2.540 48 F HA 0.483 5.017 4.527 0.011 0.000 0.317 48 F C -0.473 174.921 175.800 -0.676 0.000 1.104 48 F CA -0.777 56.755 58.000 -0.779 0.000 0.913 48 F CB 1.516 40.012 39.000 -0.840 0.000 1.170 48 F HN 0.267 nan 8.300 nan 0.000 0.450 49 I N 3.433 123.777 120.570 -0.377 0.000 2.339 49 I HA 0.414 4.591 4.170 0.012 0.000 0.290 49 I C -0.918 174.996 176.117 -0.337 0.000 0.994 49 I CA -0.891 60.191 61.300 -0.364 0.000 1.191 49 I CB 1.601 39.278 38.000 -0.540 0.000 1.343 49 I HN 0.256 nan 8.210 nan 0.000 0.458 50 V N 6.465 126.227 119.914 -0.252 0.000 2.293 50 V HA 0.467 4.594 4.120 0.012 0.000 0.275 50 V C 0.393 176.394 176.094 -0.156 0.000 1.021 50 V CA -0.536 61.645 62.300 -0.199 0.000 0.815 50 V CB 1.166 32.903 31.823 -0.143 0.000 1.025 50 V HN 0.806 nan 8.190 nan 0.000 0.448 51 A N 3.583 126.297 122.820 -0.177 0.000 2.260 51 A HA 0.664 4.991 4.320 0.012 0.000 0.308 51 A C 0.863 178.310 177.584 -0.227 0.000 1.254 51 A CA 0.189 52.134 52.037 -0.154 0.000 0.874 51 A CB 0.890 19.821 19.000 -0.115 0.000 1.153 51 A HN 1.002 nan 8.150 nan 0.000 0.527 52 S N 0.817 116.349 115.700 -0.280 0.000 2.649 52 S HA 0.117 4.594 4.470 0.012 0.000 0.246 52 S C 0.794 175.239 174.600 -0.258 0.000 1.057 52 S CA 0.578 58.503 58.200 -0.459 0.000 1.051 52 S CB -0.540 62.139 63.200 -0.868 0.000 1.018 52 S HN 1.087 nan 8.310 nan 0.000 0.569 53 T N 0.222 114.685 114.554 -0.151 0.000 2.874 53 T HA 0.462 4.819 4.350 0.012 0.000 0.281 53 T C 0.839 175.497 174.700 -0.071 0.000 0.994 53 T CA -0.503 61.542 62.100 -0.091 0.000 1.015 53 T CB 0.961 69.797 68.868 -0.053 0.000 1.028 53 T HN -0.076 nan 8.240 nan 0.000 0.523 54 E N 1.099 121.269 120.200 -0.050 0.000 2.051 54 E HA -0.139 4.218 4.350 0.012 0.000 0.192 54 E C 2.021 178.605 176.600 -0.025 0.000 0.991 54 E CA 1.558 57.935 56.400 -0.037 0.000 0.799 54 E CB -0.226 29.458 29.700 -0.026 0.000 0.748 54 E HN 0.840 nan 8.360 nan 0.000 0.449 55 E N 0.065 120.253 120.200 -0.020 0.000 2.077 55 E HA -0.112 4.245 4.350 0.012 0.000 0.193 55 E C 2.185 178.786 176.600 0.002 0.000 0.989 55 E CA 0.940 57.332 56.400 -0.013 0.000 0.800 55 E CB -0.288 29.402 29.700 -0.016 0.000 0.746 55 E HN 0.302 nan 8.360 nan 0.000 0.452 56 G N 1.900 110.707 108.800 0.012 0.000 2.446 56 G HA2 -0.290 3.677 3.960 0.012 0.000 0.217 56 G HA3 -0.290 3.677 3.960 0.012 0.000 0.217 56 G C 1.486 176.429 174.900 0.073 0.000 1.168 56 G CA 0.783 45.922 45.100 0.065 0.000 0.771 56 G HN 0.120 nan 8.290 nan 0.000 0.551 57 K N 0.557 120.955 120.400 -0.003 0.000 2.097 57 K HA 0.104 4.431 4.320 0.012 0.000 0.205 57 K C 2.923 179.525 176.600 0.004 0.000 1.050 57 K CA 0.852 57.124 56.287 -0.024 0.000 0.938 57 K CB -0.182 32.275 32.500 -0.071 0.000 0.718 57 K HN 0.270 nan 8.250 nan 0.000 0.442 58 A N 1.692 124.514 122.820 0.004 0.000 1.933 58 A HA -0.162 4.165 4.320 0.012 0.000 0.218 58 A C 2.033 179.630 177.584 0.021 0.000 1.175 58 A CA 1.196 53.237 52.037 0.006 0.000 0.628 58 A CB -0.326 18.672 19.000 -0.003 0.000 0.814 58 A HN 0.204 nan 8.150 nan 0.000 0.444 59 R N -0.757 119.764 120.500 0.035 0.000 2.075 59 R HA -0.060 4.287 4.340 0.012 0.000 0.232 59 R C 1.993 178.377 176.300 0.141 0.000 1.126 59 R CA 1.407 57.514 56.100 0.012 0.000 0.963 59 R CB -0.470 29.771 30.300 -0.099 0.000 0.858 59 R HN 0.397 nan 8.270 nan 0.000 0.435 60 V N 0.975 121.030 119.914 0.235 0.000 2.358 60 V HA -0.181 3.946 4.120 0.012 0.000 0.246 60 V C 2.360 178.500 176.094 0.077 0.000 1.047 60 V CA 1.831 64.250 62.300 0.199 0.000 1.035 60 V CB -0.634 31.203 31.823 0.024 0.000 0.658 60 V HN 0.381 nan 8.190 nan 0.000 0.452 61 A N -0.428 122.415 122.820 0.039 0.000 2.131 61 A HA -0.231 4.096 4.320 0.012 0.000 0.220 61 A C 2.216 179.829 177.584 0.048 0.000 1.158 61 A CA 1.626 53.676 52.037 0.022 0.000 0.665 61 A CB -0.491 18.515 19.000 0.009 0.000 0.795 61 A HN 0.561 nan 8.150 nan 0.000 0.460 62 K N 0.419 120.855 120.400 0.060 0.000 2.211 62 K HA -0.133 4.194 4.320 0.012 0.000 0.204 62 K C 2.148 178.806 176.600 0.096 0.000 1.047 62 K CA 1.491 57.816 56.287 0.062 0.000 0.935 62 K CB -0.173 32.352 32.500 0.042 0.000 0.728 62 K HN 0.706 nan 8.250 nan 0.000 0.452 63 S N 0.393 116.167 115.700 0.125 0.000 2.481 63 S HA 0.007 4.484 4.470 0.012 0.000 0.231 63 S C 1.375 176.091 174.600 0.194 0.000 0.996 63 S CA 0.487 58.798 58.200 0.185 0.000 0.942 63 S CB 0.075 63.437 63.200 0.270 0.000 0.768 63 S HN 0.203 nan 8.310 nan 0.000 0.520 64 A N 1.321 124.221 122.820 0.135 0.000 3.135 64 A HA 0.764 5.091 4.320 0.012 0.000 0.253 64 A C 0.692 178.372 177.584 0.160 0.000 1.638 64 A CA -0.139 51.979 52.037 0.134 0.000 1.295 64 A CB -1.098 17.926 19.000 0.041 0.000 1.106 64 A HN 0.701 nan 8.150 nan 0.000 0.648 65 A N -0.483 122.459 122.820 0.204 0.000 2.248 65 A HA 0.845 5.172 4.320 0.012 0.000 0.316 65 A C 1.279 178.934 177.584 0.119 0.000 1.101 65 A CA 0.222 52.345 52.037 0.142 0.000 0.875 65 A CB -0.187 18.882 19.000 0.116 0.000 1.207 65 A HN 2.208 nan 8.150 nan 0.000 0.504 66 G N -0.399 108.430 108.800 0.050 0.000 2.596 66 G HA2 -0.302 3.665 3.960 0.012 0.000 0.295 66 G HA3 -0.302 3.665 3.960 0.012 0.000 0.295 66 G C 1.142 176.029 174.900 -0.022 0.000 1.240 66 G CA 1.819 46.908 45.100 -0.018 0.000 0.985 66 G HN 2.174 nan 8.290 nan 0.000 0.555 67 T N -2.606 111.868 114.554 -0.133 0.000 3.007 67 T HA 0.009 4.366 4.350 0.012 0.000 0.270 67 T C 1.854 176.645 174.700 0.151 0.000 1.107 67 T CA 2.159 64.236 62.100 -0.038 0.000 1.118 67 T CB -0.177 68.619 68.868 -0.119 0.000 0.889 67 T HN 0.562 nan 8.240 nan 0.000 0.506 68 Y N 0.786 121.180 120.300 0.157 0.000 2.578 68 Y HA 0.341 4.897 4.550 0.011 0.000 0.297 68 Y C 2.338 178.171 175.900 -0.112 0.000 1.176 68 Y CA -1.249 56.854 58.100 0.005 0.000 1.315 68 Y CB -1.015 37.435 38.460 -0.016 0.000 1.031 68 Y HN 0.175 nan 8.280 nan 0.000 0.524 69 V N 0.870 120.884 119.914 0.167 0.000 2.720 69 V HA -0.291 3.836 4.120 0.012 0.000 0.256 69 V C 2.095 178.258 176.094 0.115 0.000 1.082 69 V CA 1.741 64.112 62.300 0.117 0.000 1.101 69 V CB -0.789 31.109 31.823 0.125 0.000 0.693 69 V HN 0.516 nan 8.190 nan 0.000 0.479 70 F N 0.271 120.308 119.950 0.146 0.000 2.641 70 F HA 0.046 4.579 4.527 0.009 0.000 0.298 70 F C 1.612 177.505 175.800 0.155 0.000 1.146 70 F CA 1.203 59.288 58.000 0.141 0.000 1.464 70 F CB -0.715 38.368 39.000 0.139 0.000 1.101 70 F HN 0.210 nan 8.300 nan 0.000 0.585 71 N N 0.654 119.074 118.700 -0.467 0.000 2.205 71 N HA -0.037 4.710 4.740 0.012 0.000 0.201 71 N C 1.630 177.084 175.510 -0.094 0.000 1.128 71 N CA 0.439 53.299 53.050 -0.316 0.000 0.867 71 N CB -0.061 38.138 38.487 -0.479 0.000 0.996 71 N HN 0.597 nan 8.380 nan 0.000 0.503 72 E N 1.681 121.859 120.200 -0.036 0.000 2.051 72 E HA -0.128 4.229 4.350 0.012 0.000 0.192 72 E C 1.548 178.164 176.600 0.027 0.000 0.991 72 E CA 0.977 57.382 56.400 0.008 0.000 0.799 72 E CB 0.230 29.951 29.700 0.036 0.000 0.748 72 E HN 0.115 nan 8.360 nan 0.000 0.449 73 R N 0.538 121.076 120.500 0.063 0.000 2.096 73 R HA -0.126 4.221 4.340 0.012 0.000 0.235 73 R C 2.319 178.678 176.300 0.098 0.000 1.127 73 R CA 1.319 57.470 56.100 0.084 0.000 0.968 73 R CB -0.286 30.085 30.300 0.119 0.000 0.861 73 R HN 0.210 nan 8.270 nan 0.000 0.440 74 K N 0.215 120.688 120.400 0.123 0.000 2.057 74 K HA -0.074 4.253 4.320 0.012 0.000 0.207 74 K C 2.206 178.772 176.600 -0.057 0.000 1.049 74 K CA 1.535 57.928 56.287 0.176 0.000 0.931 74 K CB -0.103 32.531 32.500 0.223 0.000 0.714 74 K HN 0.129 nan 8.250 nan 0.000 0.440 75 M N 0.378 119.940 119.600 -0.062 0.000 2.200 75 M HA -0.098 4.389 4.480 0.012 0.000 0.265 75 M C 2.019 178.252 176.300 -0.112 0.000 1.066 75 M CA 1.376 56.606 55.300 -0.117 0.000 1.127 75 M CB -0.166 32.382 32.600 -0.087 0.000 1.379 75 M HN 0.103 nan 8.290 nan 0.000 0.420 76 L N -0.351 120.838 121.223 -0.058 0.000 2.095 76 L HA -0.150 4.197 4.340 0.012 0.000 0.204 76 L C 1.713 178.552 176.870 -0.052 0.000 1.080 76 L CA 0.786 55.601 54.840 -0.042 0.000 0.759 76 L CB -0.582 41.475 42.059 -0.003 0.000 0.914 76 L HN 0.248 nan 8.230 nan 0.000 0.439 77 D N 0.476 120.855 120.400 -0.035 0.000 2.289 77 D HA 0.064 4.711 4.640 0.012 0.000 0.207 77 D C 1.094 177.333 176.300 -0.102 0.000 0.966 77 D CA 0.454 54.451 54.000 -0.005 0.000 0.868 77 D CB 0.024 40.895 40.800 0.118 0.000 0.943 77 D HN 0.199 nan 8.370 nan 0.000 0.514 78 A N 0.506 123.099 122.820 -0.377 0.000 2.429 78 A HA 0.159 4.486 4.320 0.012 0.000 0.242 78 A C 1.678 179.106 177.584 -0.261 0.000 1.088 78 A CA 0.303 51.953 52.037 -0.646 0.000 0.784 78 A CB 0.612 18.976 19.000 -1.060 0.000 1.038 78 A HN 0.073 nan 8.150 nan 0.000 0.501 79 S N -0.314 115.299 115.700 -0.143 0.000 2.345 79 S HA -0.016 4.461 4.470 0.012 0.000 0.219 79 S C 0.490 175.083 174.600 -0.012 0.000 1.031 79 S CA 1.220 59.434 58.200 0.025 0.000 0.984 79 S CB -0.377 62.936 63.200 0.189 0.000 0.874 79 S HN 0.784 nan 8.310 nan 0.000 0.451 80 H N -0.666 118.316 119.070 -0.147 0.000 2.600 80 H HA 0.617 5.180 4.556 0.012 0.000 0.357 80 H C -1.245 173.985 175.328 -0.164 0.000 1.106 80 H CA -0.541 55.429 56.048 -0.130 0.000 1.193 80 H CB 1.810 31.517 29.762 -0.093 0.000 1.594 80 H HN 0.031 nan 8.280 nan 0.000 0.526 81 V N 4.252 124.107 119.914 -0.099 0.000 2.378 81 V HA 0.269 4.396 4.120 0.012 0.000 0.288 81 V C -0.406 175.582 176.094 -0.176 0.000 1.016 81 V CA -0.763 61.450 62.300 -0.144 0.000 0.840 81 V CB 1.545 33.263 31.823 -0.175 0.000 0.994 81 V HN 0.509 nan 8.190 nan 0.000 0.431 82 V N 5.936 125.741 119.914 -0.182 0.000 2.407 82 V HA 0.391 4.518 4.120 0.012 0.000 0.278 82 V C 0.018 175.929 176.094 -0.305 0.000 1.037 82 V CA -0.547 61.556 62.300 -0.329 0.000 0.900 82 V CB 1.783 33.275 31.823 -0.551 0.000 0.983 82 V HN 0.594 nan 8.190 nan 0.000 0.459 83 V N 5.879 125.570 119.914 -0.372 0.000 2.333 83 V HA 0.396 4.523 4.120 0.012 0.000 0.274 83 V C -0.318 175.601 176.094 -0.293 0.000 1.028 83 V CA -0.418 61.694 62.300 -0.313 0.000 0.851 83 V CB 0.860 32.448 31.823 -0.392 0.000 1.000 83 V HN 0.630 nan 8.190 nan 0.000 0.456 84 F N 3.814 123.620 119.950 -0.241 0.000 2.445 84 F HA 0.428 4.961 4.527 0.011 0.000 0.359 84 F C 0.673 176.353 175.800 -0.200 0.000 1.101 84 F CA -0.072 57.818 58.000 -0.183 0.000 1.177 84 F CB 0.623 39.506 39.000 -0.195 0.000 1.110 84 F HN 0.398 nan 8.300 nan 0.000 0.522 85 C N 2.574 121.763 119.300 -0.184 0.000 2.561 85 C HA 0.912 5.379 4.460 0.012 0.000 0.319 85 C C 0.206 175.155 174.990 -0.067 0.000 1.198 85 C CA -1.016 57.937 59.018 -0.110 0.000 1.665 85 C CB 0.935 28.563 27.740 -0.186 0.000 2.258 85 C HN 0.937 nan 8.230 nan 0.000 0.493 86 A N 1.913 124.773 122.820 0.067 0.000 2.337 86 A HA 0.711 5.038 4.320 0.012 0.000 0.331 86 A C -0.470 177.210 177.584 0.160 0.000 1.137 86 A CA -0.568 51.524 52.037 0.091 0.000 0.807 86 A CB 0.587 19.640 19.000 0.088 0.000 1.250 86 A HN 0.887 nan 8.150 nan 0.000 0.468 87 K N 0.100 120.540 120.400 0.066 0.000 2.258 87 K HA 0.242 4.569 4.320 0.012 0.000 0.264 87 K C 1.091 177.639 176.600 -0.088 0.000 1.007 87 K CA 0.643 56.887 56.287 -0.071 0.000 0.941 87 K CB 0.574 32.877 32.500 -0.329 0.000 0.966 87 K HN 0.823 nan 8.250 nan 0.000 0.480 88 T N -1.742 112.723 114.554 -0.147 0.000 3.057 88 T HA 0.244 4.601 4.350 0.012 0.000 0.254 88 T C 0.368 175.024 174.700 -0.074 0.000 1.094 88 T CA -0.134 61.916 62.100 -0.084 0.000 1.088 88 T CB 0.303 69.118 68.868 -0.089 0.000 0.934 88 T HN 0.524 nan 8.240 nan 0.000 0.497 89 A N 0.880 123.632 122.820 -0.113 0.000 2.566 89 A HA 0.711 5.038 4.320 0.012 0.000 0.297 89 A C -1.074 176.461 177.584 -0.081 0.000 1.059 89 A CA -0.966 51.032 52.037 -0.066 0.000 0.691 89 A CB 1.309 20.273 19.000 -0.060 0.000 1.282 89 A HN 0.228 nan 8.150 nan 0.000 0.401 90 M N 3.624 123.222 119.600 -0.003 0.000 2.108 90 M HA 0.327 4.814 4.480 0.012 0.000 0.347 90 M C -0.526 175.808 176.300 0.056 0.000 1.326 90 M CA -0.861 54.459 55.300 0.032 0.000 1.126 90 M CB -0.129 32.564 32.600 0.156 0.000 1.606 90 M HN 0.691 nan 8.290 nan 0.000 0.462 91 D N 2.711 123.146 120.400 0.057 0.000 2.229 91 D HA 0.181 4.828 4.640 0.012 0.000 0.249 91 D C -0.249 176.136 176.300 0.141 0.000 1.027 91 D CA -0.450 53.598 54.000 0.080 0.000 0.923 91 D CB 0.903 41.736 40.800 0.054 0.000 1.174 91 D HN 0.484 nan 8.370 nan 0.000 0.443 92 D N 1.027 121.492 120.400 0.109 0.000 2.149 92 D HA -0.159 4.488 4.640 0.012 0.000 0.198 92 D C 1.962 178.343 176.300 0.135 0.000 0.990 92 D CA 1.629 55.700 54.000 0.117 0.000 0.839 92 D CB -0.243 40.612 40.800 0.091 0.000 0.948 92 D HN 0.625 nan 8.370 nan 0.000 0.460 93 A N 1.167 124.066 122.820 0.131 0.000 1.892 93 A HA -0.208 4.119 4.320 0.012 0.000 0.218 93 A C 2.171 179.852 177.584 0.162 0.000 1.188 93 A CA 1.329 53.443 52.037 0.127 0.000 0.631 93 A CB -1.225 17.848 19.000 0.122 0.000 0.822 93 A HN 0.448 nan 8.150 nan 0.000 0.447 94 W N 0.490 121.800 121.300 0.016 0.000 2.381 94 W HA -0.120 4.548 4.660 0.012 0.000 0.301 94 W C 1.741 178.273 176.519 0.022 0.000 1.205 94 W CA 1.562 58.914 57.345 0.011 0.000 1.285 94 W CB -0.250 29.205 29.460 -0.008 0.000 1.133 94 W HN 0.326 nan 8.180 nan 0.000 0.521 95 L N 0.493 121.836 121.223 0.200 0.000 2.046 95 L HA -0.234 4.113 4.340 0.012 0.000 0.208 95 L C 2.553 179.460 176.870 0.061 0.000 1.077 95 L CA 1.263 56.173 54.840 0.116 0.000 0.747 95 L CB -0.896 41.240 42.059 0.128 0.000 0.896 95 L HN -0.164 nan 8.230 nan 0.000 0.432 96 E N -0.119 120.130 120.200 0.081 0.000 2.106 96 E HA -0.137 4.220 4.350 0.012 0.000 0.192 96 E C 2.297 178.895 176.600 -0.004 0.000 0.984 96 E CA 0.614 57.063 56.400 0.083 0.000 0.806 96 E CB -0.206 29.540 29.700 0.078 0.000 0.750 96 E HN 0.305 nan 8.360 nan 0.000 0.458 97 R N 0.633 121.074 120.500 -0.099 0.000 2.083 97 R HA -0.100 4.247 4.340 0.012 0.000 0.237 97 R C 2.413 178.576 176.300 -0.229 0.000 1.137 97 R CA 0.935 56.906 56.100 -0.214 0.000 0.951 97 R CB -0.794 29.245 30.300 -0.434 0.000 0.851 97 R HN 0.099 nan 8.270 nan 0.000 0.434 98 V N 0.262 120.017 119.914 -0.265 0.000 2.295 98 V HA -0.196 3.931 4.120 0.012 0.000 0.246 98 V C 2.421 178.504 176.094 -0.019 0.000 1.049 98 V CA 1.737 63.928 62.300 -0.180 0.000 1.024 98 V CB -0.604 31.132 31.823 -0.146 0.000 0.648 98 V HN 0.150 nan 8.190 nan 0.000 0.447 99 V N 0.103 120.058 119.914 0.068 0.000 2.515 99 V HA -0.206 3.921 4.120 0.012 0.000 0.250 99 V C 2.144 178.362 176.094 0.207 0.000 1.058 99 V CA 2.261 64.683 62.300 0.203 0.000 1.064 99 V CB -0.451 31.508 31.823 0.227 0.000 0.675 99 V HN 0.598 nan 8.190 nan 0.000 0.461 100 D N -0.743 119.712 120.400 0.092 0.000 2.183 100 D HA -0.147 4.500 4.640 0.012 0.000 0.203 100 D C 2.053 178.378 176.300 0.041 0.000 0.969 100 D CA 1.245 55.286 54.000 0.069 0.000 0.842 100 D CB -0.015 40.796 40.800 0.019 0.000 0.957 100 D HN 0.509 nan 8.370 nan 0.000 0.484 101 Q N 1.219 121.015 119.800 -0.006 0.000 2.083 101 Q HA -0.089 4.258 4.340 0.012 0.000 0.198 101 Q C 1.785 177.762 176.000 -0.037 0.000 0.969 101 Q CA 1.296 57.076 55.803 -0.038 0.000 0.838 101 Q CB -0.048 28.636 28.738 -0.089 0.000 0.900 101 Q HN 0.242 nan 8.270 nan 0.000 0.436 102 E N 0.110 120.293 120.200 -0.029 0.000 2.110 102 E HA -0.236 4.121 4.350 0.012 0.000 0.193 102 E C 1.821 178.268 176.600 -0.255 0.000 0.988 102 E CA 1.197 57.502 56.400 -0.157 0.000 0.804 102 E CB -0.055 29.546 29.700 -0.165 0.000 0.745 102 E HN 0.566 nan 8.360 nan 0.000 0.458 103 E N 0.783 121.004 120.200 0.035 0.000 2.051 103 E HA -0.190 4.167 4.350 0.012 0.000 0.192 103 E C 2.075 178.692 176.600 0.028 0.000 0.991 103 E CA 1.024 57.519 56.400 0.157 0.000 0.799 103 E CB -0.097 29.798 29.700 0.325 0.000 0.748 103 E HN 0.181 nan 8.360 nan 0.000 0.449 104 A N 1.146 123.978 122.820 0.020 0.000 1.978 104 A HA -0.188 4.139 4.320 0.012 0.000 0.220 104 A C 1.639 179.209 177.584 -0.023 0.000 1.170 104 A CA 1.804 53.843 52.037 0.002 0.000 0.636 104 A CB -0.378 18.621 19.000 -0.001 0.000 0.810 104 A HN 0.301 nan 8.150 nan 0.000 0.448 105 D N -0.984 119.382 120.400 -0.056 0.000 2.336 105 D HA 0.243 4.890 4.640 0.012 0.000 0.229 105 D C 1.234 177.482 176.300 -0.087 0.000 1.061 105 D CA 0.999 54.961 54.000 -0.063 0.000 0.875 105 D CB -0.186 40.574 40.800 -0.066 0.000 0.904 105 D HN 0.594 nan 8.370 nan 0.000 0.525 106 G N 1.700 110.440 108.800 -0.099 0.000 2.198 106 G HA2 -0.365 3.602 3.960 0.012 0.000 0.257 106 G HA3 -0.365 3.602 3.960 0.012 0.000 0.257 106 G C 1.033 175.831 174.900 -0.170 0.000 1.042 106 G CA -0.038 45.006 45.100 -0.093 0.000 0.791 106 G HN 0.341 nan 8.290 nan 0.000 0.502 107 R N -1.320 118.951 120.500 -0.381 0.000 2.297 107 R HA 0.225 4.572 4.340 0.012 0.000 0.197 107 R C -0.066 175.937 176.300 -0.495 0.000 0.943 107 R CA 0.467 56.267 56.100 -0.499 0.000 1.038 107 R CB 0.172 30.063 30.300 -0.683 0.000 0.957 107 R HN 0.355 nan 8.270 nan 0.000 0.484 108 F N 0.342 120.304 119.950 0.020 0.000 2.375 108 F HA 0.282 4.816 4.527 0.012 0.000 0.361 108 F C 0.607 176.417 175.800 0.016 0.000 1.117 108 F CA -1.560 56.452 58.000 0.020 0.000 1.037 108 F CB 1.306 40.318 39.000 0.020 0.000 1.192 108 F HN -0.202 nan 8.300 nan 0.000 0.452 109 N N 0.094 118.904 118.700 0.183 0.000 2.354 109 N HA -0.018 4.729 4.740 0.012 0.000 0.179 109 N C 0.432 175.999 175.510 0.096 0.000 1.021 109 N CA 0.883 53.997 53.050 0.105 0.000 0.887 109 N CB 0.140 38.672 38.487 0.075 0.000 0.974 109 N HN 0.640 nan 8.380 nan 0.000 0.437 110 T N -4.347 110.273 114.554 0.110 0.000 2.883 110 T HA 0.395 4.752 4.350 0.012 0.000 0.296 110 T C -2.428 172.296 174.700 0.041 0.000 1.117 110 T CA -1.930 60.208 62.100 0.063 0.000 1.006 110 T CB 2.284 71.177 68.868 0.041 0.000 1.191 110 T HN -0.346 nan 8.240 nan 0.000 0.508 111 P HA 0.016 nan 4.420 nan 0.000 0.218 111 P C 1.047 178.300 177.300 -0.079 0.000 1.149 111 P CA 0.931 64.006 63.100 -0.041 0.000 0.817 111 P CB 0.092 31.774 31.700 -0.030 0.000 0.785 112 E N -0.364 119.810 120.200 -0.043 0.000 2.150 112 E HA -0.113 4.244 4.350 0.012 0.000 0.193 112 E C 2.082 178.646 176.600 -0.060 0.000 0.985 112 E CA 1.323 57.697 56.400 -0.044 0.000 0.814 112 E CB -0.916 28.776 29.700 -0.014 0.000 0.752 112 E HN 0.158 nan 8.360 nan 0.000 0.466 113 A N 1.072 123.869 122.820 -0.038 0.000 1.898 113 A HA -0.216 4.111 4.320 0.012 0.000 0.216 113 A C 2.073 179.485 177.584 -0.286 0.000 1.181 113 A CA 1.644 53.678 52.037 -0.005 0.000 0.620 113 A CB -0.354 18.750 19.000 0.173 0.000 0.819 113 A HN 0.127 nan 8.150 nan 0.000 0.442 114 K N -0.301 119.731 120.400 -0.614 0.000 2.057 114 K HA -0.037 4.290 4.320 0.012 0.000 0.206 114 K C 2.177 178.438 176.600 -0.565 0.000 1.050 114 K CA 1.125 56.645 56.287 -1.280 0.000 0.935 114 K CB -0.331 31.638 32.500 -0.884 0.000 0.715 114 K HN 0.334 nan 8.250 nan 0.000 0.439 115 A N 1.204 123.853 122.820 -0.286 0.000 1.908 115 A HA -0.135 4.192 4.320 0.012 0.000 0.218 115 A C 2.337 179.895 177.584 -0.043 0.000 1.181 115 A CA 1.979 53.942 52.037 -0.124 0.000 0.627 115 A CB -0.856 18.092 19.000 -0.087 0.000 0.818 115 A HN 0.494 nan 8.150 nan 0.000 0.445 116 A N 0.019 122.803 122.820 -0.059 0.000 1.933 116 A HA -0.217 4.110 4.320 0.012 0.000 0.218 116 A C 2.079 179.682 177.584 0.032 0.000 1.175 116 A CA 1.760 53.797 52.037 -0.000 0.000 0.628 116 A CB -0.673 18.333 19.000 0.010 0.000 0.814 116 A HN 0.658 nan 8.150 nan 0.000 0.444 117 N N -1.031 117.667 118.700 -0.004 0.000 2.171 117 N HA -0.211 4.536 4.740 0.012 0.000 0.184 117 N C 1.745 177.314 175.510 0.099 0.000 1.021 117 N CA 1.720 54.820 53.050 0.083 0.000 0.854 117 N CB -0.313 38.265 38.487 0.151 0.000 0.994 117 N HN 0.722 nan 8.380 nan 0.000 0.426 118 H N 1.097 120.146 119.070 -0.036 0.000 2.357 118 H HA -0.018 4.545 4.556 0.012 0.000 0.301 118 H C 2.310 177.670 175.328 0.053 0.000 1.082 118 H CA 1.964 58.017 56.048 0.007 0.000 1.342 118 H CB -0.026 29.710 29.762 -0.043 0.000 1.389 118 H HN 0.110 nan 8.280 nan 0.000 0.511 119 K N -0.333 120.136 120.400 0.116 0.000 2.063 119 K HA -0.114 4.213 4.320 0.012 0.000 0.208 119 K C 2.381 179.033 176.600 0.087 0.000 1.048 119 K CA 1.413 57.751 56.287 0.085 0.000 0.928 119 K CB -0.515 32.033 32.500 0.080 0.000 0.713 119 K HN 0.429 nan 8.250 nan 0.000 0.442 120 G N 0.993 109.862 108.800 0.115 0.000 2.421 120 G HA2 -0.283 3.684 3.960 0.012 0.000 0.216 120 G HA3 -0.283 3.684 3.960 0.012 0.000 0.216 120 G C 1.581 176.683 174.900 0.336 0.000 1.171 120 G CA 0.836 46.062 45.100 0.210 0.000 0.775 120 G HN 0.333 nan 8.290 nan 0.000 0.543 121 R N -0.235 120.392 120.500 0.212 0.000 2.073 121 R HA -0.067 4.280 4.340 0.012 0.000 0.234 121 R C 2.680 179.085 176.300 0.174 0.000 1.134 121 R CA 1.903 58.138 56.100 0.225 0.000 0.952 121 R CB -0.577 29.786 30.300 0.105 0.000 0.850 121 R HN 0.306 nan 8.270 nan 0.000 0.433 122 T N 0.208 114.761 114.554 -0.001 0.000 2.720 122 T HA -0.233 4.124 4.350 0.012 0.000 0.268 122 T C 1.334 176.039 174.700 0.009 0.000 1.037 122 T CA 1.681 63.756 62.100 -0.042 0.000 1.144 122 T CB -0.510 68.286 68.868 -0.120 0.000 0.864 122 T HN 0.414 nan 8.240 nan 0.000 0.444 123 Y N 0.970 121.232 120.300 -0.064 0.000 2.097 123 Y HA -0.206 4.351 4.550 0.012 0.000 0.282 123 Y C 1.888 177.616 175.900 -0.288 0.000 1.152 123 Y CA 1.376 59.363 58.100 -0.188 0.000 1.136 123 Y CB -0.588 37.717 38.460 -0.257 0.000 0.975 123 Y HN 0.181 nan 8.280 nan 0.000 0.498 124 F N -0.107 119.856 119.950 0.022 0.000 2.146 124 F HA -0.092 4.442 4.527 0.012 0.000 0.298 124 F C 2.607 178.191 175.800 -0.359 0.000 1.096 124 F CA 1.258 59.161 58.000 -0.161 0.000 1.275 124 F CB -1.113 37.955 39.000 0.112 0.000 1.008 124 F HN 0.176 nan 8.300 nan 0.000 0.480 125 A N 0.065 122.907 122.820 0.036 0.000 1.865 125 A HA -0.211 4.116 4.320 0.012 0.000 0.217 125 A C 1.964 179.489 177.584 -0.099 0.000 1.191 125 A CA 2.207 54.263 52.037 0.030 0.000 0.623 125 A CB -0.910 18.181 19.000 0.151 0.000 0.826 125 A HN 0.271 nan 8.150 nan 0.000 0.444 126 D N -0.934 119.372 120.400 -0.158 0.000 2.144 126 D HA -0.135 4.512 4.640 0.012 0.000 0.200 126 D C 1.876 177.989 176.300 -0.312 0.000 0.978 126 D CA 1.382 55.266 54.000 -0.194 0.000 0.833 126 D CB -0.361 40.328 40.800 -0.185 0.000 0.961 126 D HN 0.537 nan 8.370 nan 0.000 0.470 127 M N -0.123 119.164 119.600 -0.521 0.000 2.149 127 M HA -0.206 4.281 4.480 0.012 0.000 0.261 127 M C 1.734 177.684 176.300 -0.584 0.000 1.064 127 M CA 1.573 56.483 55.300 -0.650 0.000 1.102 127 M CB 0.088 32.123 32.600 -0.942 0.000 1.369 127 M HN 0.072 nan 8.290 nan 0.000 0.408 128 H N -0.527 118.308 119.070 -0.393 0.000 2.399 128 H HA 0.088 4.651 4.556 0.012 0.000 0.300 128 H C 2.085 177.324 175.328 -0.148 0.000 1.048 128 H CA 1.164 57.031 56.048 -0.301 0.000 1.370 128 H CB -0.135 29.350 29.762 -0.461 0.000 1.428 128 H HN 0.451 nan 8.280 nan 0.000 0.534 129 R N 0.343 120.837 120.500 -0.009 0.000 2.115 129 R HA -0.024 4.323 4.340 0.012 0.000 0.226 129 R C 1.955 178.234 176.300 -0.034 0.000 1.100 129 R CA 1.016 57.119 56.100 0.005 0.000 0.980 129 R CB 0.326 30.635 30.300 0.015 0.000 0.875 129 R HN 0.077 nan 8.270 nan 0.000 0.445 130 V N -0.117 119.747 119.914 -0.083 0.000 2.840 130 V HA -0.041 4.086 4.120 0.012 0.000 0.234 130 V C 1.223 177.256 176.094 -0.101 0.000 1.159 130 V CA 0.885 63.135 62.300 -0.084 0.000 1.194 130 V CB -0.130 31.637 31.823 -0.093 0.000 0.971 130 V HN 0.040 nan 8.190 nan 0.000 0.494 131 D N 1.121 121.428 120.400 -0.154 0.000 2.097 131 D HA -0.094 4.553 4.640 0.012 0.000 0.195 131 D C 1.909 178.132 176.300 -0.127 0.000 0.989 131 D CA 1.574 55.479 54.000 -0.157 0.000 0.827 131 D CB -0.077 40.586 40.800 -0.229 0.000 0.966 131 D HN 0.331 nan 8.370 nan 0.000 0.456 132 L N -0.520 120.619 121.223 -0.139 0.000 2.556 132 L HA 0.147 4.494 4.340 0.012 0.000 0.226 132 L C 0.236 177.090 176.870 -0.026 0.000 1.089 132 L CA -0.170 54.621 54.840 -0.082 0.000 0.864 132 L CB 0.112 42.115 42.059 -0.094 0.000 1.067 132 L HN -0.178 nan 8.230 nan 0.000 0.477 133 K N 2.215 122.601 120.400 -0.023 0.000 3.148 133 K HA -0.199 4.128 4.320 0.012 0.000 0.267 133 K C -0.082 176.542 176.600 0.040 0.000 0.996 133 K CA 1.108 57.399 56.287 0.006 0.000 0.737 133 K CB -1.461 31.036 32.500 -0.004 0.000 1.308 133 K HN 0.676 nan 8.250 nan 0.000 0.470 134 D N -1.085 119.364 120.400 0.082 0.000 2.692 134 D HA -0.009 4.638 4.640 0.012 0.000 0.290 134 D C 0.653 177.050 176.300 0.161 0.000 1.455 134 D CA -0.052 54.017 54.000 0.115 0.000 0.796 134 D CB 0.132 41.010 40.800 0.131 0.000 1.131 134 D HN 0.172 nan 8.370 nan 0.000 0.467 135 D N 1.584 122.084 120.400 0.166 0.000 2.218 135 D HA -0.247 4.400 4.640 0.012 0.000 0.204 135 D C 1.237 177.650 176.300 0.188 0.000 0.976 135 D CA 1.079 55.223 54.000 0.241 0.000 0.853 135 D CB -0.176 40.764 40.800 0.233 0.000 0.939 135 D HN 0.371 nan 8.370 nan 0.000 0.481 136 D N 0.897 121.364 120.400 0.111 0.000 2.097 136 D HA -0.233 4.414 4.640 0.012 0.000 0.195 136 D C 1.865 178.213 176.300 0.081 0.000 0.989 136 D CA 1.100 55.144 54.000 0.072 0.000 0.827 136 D CB -0.533 40.296 40.800 0.048 0.000 0.966 136 D HN 0.134 nan 8.370 nan 0.000 0.456 137 Q N -0.497 119.361 119.800 0.097 0.000 2.079 137 Q HA -0.088 4.259 4.340 0.012 0.000 0.200 137 Q C 2.029 178.097 176.000 0.114 0.000 0.974 137 Q CA 0.836 56.693 55.803 0.090 0.000 0.840 137 Q CB -0.787 28.003 28.738 0.086 0.000 0.898 137 Q HN 0.518 nan 8.270 nan 0.000 0.430 138 W N 1.525 122.756 121.300 -0.115 0.000 2.335 138 W HA -0.148 4.519 4.660 0.012 0.000 0.311 138 W C 1.984 178.431 176.519 -0.120 0.000 1.213 138 W CA 1.632 58.839 57.345 -0.230 0.000 1.274 138 W CB -0.396 28.687 29.460 -0.628 0.000 1.148 138 W HN 0.070 nan 8.180 nan 0.000 0.498 139 M N 0.105 119.629 119.600 -0.127 0.000 2.132 139 M HA -0.137 4.350 4.480 0.012 0.000 0.263 139 M C 2.318 178.565 176.300 -0.089 0.000 1.065 139 M CA 1.888 57.029 55.300 -0.265 0.000 1.122 139 M CB -1.028 31.480 32.600 -0.155 0.000 1.365 139 M HN 0.113 nan 8.290 nan 0.000 0.411 140 A N 0.765 123.597 122.820 0.021 0.000 1.933 140 A HA -0.172 4.155 4.320 0.012 0.000 0.218 140 A C 2.102 179.798 177.584 0.187 0.000 1.175 140 A CA 1.668 53.784 52.037 0.131 0.000 0.628 140 A CB -0.508 18.574 19.000 0.138 0.000 0.814 140 A HN 0.443 nan 8.150 nan 0.000 0.444 141 K N -0.632 119.813 120.400 0.074 0.000 2.097 141 K HA -0.134 4.193 4.320 0.012 0.000 0.205 141 K C 2.173 178.832 176.600 0.099 0.000 1.050 141 K CA 1.304 57.636 56.287 0.076 0.000 0.938 141 K CB -0.114 32.408 32.500 0.036 0.000 0.718 141 K HN 0.412 nan 8.250 nan 0.000 0.442 142 Q N 0.386 120.184 119.800 -0.004 0.000 2.167 142 Q HA -0.091 4.256 4.340 0.012 0.000 0.202 142 Q C 2.260 178.445 176.000 0.309 0.000 0.970 142 Q CA 1.027 56.867 55.803 0.063 0.000 0.855 142 Q CB -0.386 28.258 28.738 -0.156 0.000 0.911 142 Q HN 0.149 nan 8.270 nan 0.000 0.438 143 V N 0.079 120.172 119.914 0.299 0.000 2.358 143 V HA -0.238 3.890 4.120 0.012 0.000 0.246 143 V C 1.917 178.084 176.094 0.121 0.000 1.047 143 V CA 1.476 63.962 62.300 0.310 0.000 1.035 143 V CB -0.719 31.247 31.823 0.239 0.000 0.658 143 V HN 0.219 nan 8.190 nan 0.000 0.452 144 Y N -0.313 120.008 120.300 0.035 0.000 2.224 144 Y HA -0.192 4.365 4.550 0.012 0.000 0.289 144 Y C 2.269 178.149 175.900 -0.035 0.000 1.146 144 Y CA 1.684 59.760 58.100 -0.040 0.000 1.182 144 Y CB -0.277 38.173 38.460 -0.017 0.000 0.983 144 Y HN 0.150 nan 8.280 nan 0.000 0.524 145 L N -0.026 121.298 121.223 0.169 0.000 2.046 145 L HA -0.264 4.083 4.340 0.012 0.000 0.208 145 L C 2.411 179.322 176.870 0.069 0.000 1.077 145 L CA 1.581 56.492 54.840 0.119 0.000 0.747 145 L CB -0.445 41.698 42.059 0.140 0.000 0.896 145 L HN 0.242 nan 8.230 nan 0.000 0.432 146 N N -0.158 118.582 118.700 0.067 0.000 2.120 146 N HA -0.180 4.567 4.740 0.012 0.000 0.188 146 N C 1.757 177.234 175.510 -0.055 0.000 1.024 146 N CA 1.909 54.946 53.050 -0.023 0.000 0.852 146 N CB -0.175 38.223 38.487 -0.149 0.000 1.003 146 N HN 0.261 nan 8.380 nan 0.000 0.424 147 V N 0.808 120.543 119.914 -0.297 0.000 2.287 147 V HA -0.183 3.944 4.120 0.012 0.000 0.248 147 V C 2.522 178.508 176.094 -0.180 0.000 1.053 147 V CA 2.026 63.978 62.300 -0.580 0.000 1.027 147 V CB -1.278 30.035 31.823 -0.849 0.000 0.646 147 V HN 0.448 nan 8.190 nan 0.000 0.447 148 G N -0.201 108.545 108.800 -0.090 0.000 2.440 148 G HA2 -0.378 3.589 3.960 0.012 0.000 0.218 148 G HA3 -0.378 3.589 3.960 0.012 0.000 0.218 148 G C 1.417 176.317 174.900 0.001 0.000 1.154 148 G CA 1.292 46.378 45.100 -0.023 0.000 0.767 148 G HN 0.595 nan 8.290 nan 0.000 0.552 149 N N -0.399 118.316 118.700 0.024 0.000 2.084 149 N HA -0.143 4.604 4.740 0.012 0.000 0.190 149 N C 1.880 177.420 175.510 0.050 0.000 1.030 149 N CA 1.402 54.474 53.050 0.038 0.000 0.849 149 N CB -0.361 38.158 38.487 0.053 0.000 1.012 149 N HN 0.235 nan 8.380 nan 0.000 0.423 150 F N 1.018 120.920 119.950 -0.080 0.000 2.095 150 F HA -0.067 4.467 4.527 0.011 0.000 0.298 150 F C 1.864 177.619 175.800 -0.074 0.000 1.104 150 F CA 1.319 59.279 58.000 -0.067 0.000 1.232 150 F CB -0.424 38.591 39.000 0.025 0.000 0.987 150 F HN 0.082 nan 8.300 nan 0.000 0.475 151 L N -0.587 120.618 121.223 -0.031 0.000 2.042 151 L HA -0.233 4.114 4.340 0.012 0.000 0.210 151 L C 2.419 179.189 176.870 -0.167 0.000 1.076 151 L CA 1.135 55.898 54.840 -0.128 0.000 0.749 151 L CB -0.903 41.120 42.059 -0.060 0.000 0.893 151 L HN 0.267 nan 8.230 nan 0.000 0.432 152 L N 0.111 121.266 121.223 -0.114 0.000 2.109 152 L HA -0.007 4.340 4.340 0.012 0.000 0.207 152 L C 2.329 179.117 176.870 -0.137 0.000 1.086 152 L CA 1.886 56.666 54.840 -0.101 0.000 0.760 152 L CB -0.942 41.082 42.059 -0.058 0.000 0.910 152 L HN 0.108 nan 8.230 nan 0.000 0.437 153 G N -0.646 108.050 108.800 -0.174 0.000 2.433 153 G HA2 -0.224 3.743 3.960 0.012 0.000 0.216 153 G HA3 -0.224 3.743 3.960 0.012 0.000 0.216 153 G C 1.585 176.320 174.900 -0.274 0.000 1.186 153 G CA 1.468 46.449 45.100 -0.199 0.000 0.779 153 G HN 0.448 nan 8.290 nan 0.000 0.543 154 V N -0.366 119.281 119.914 -0.444 0.000 2.490 154 V HA 0.076 4.203 4.120 0.012 0.000 0.250 154 V C 2.690 178.632 176.094 -0.254 0.000 1.061 154 V CA 2.004 64.049 62.300 -0.425 0.000 1.064 154 V CB -1.206 30.254 31.823 -0.606 0.000 0.670 154 V HN 0.289 nan 8.190 nan 0.000 0.461 155 G N 0.178 108.850 108.800 -0.212 0.000 2.418 155 G HA2 -0.119 3.848 3.960 0.012 0.000 0.217 155 G HA3 -0.119 3.848 3.960 0.012 0.000 0.217 155 G C 1.706 176.546 174.900 -0.100 0.000 1.158 155 G CA 1.076 46.096 45.100 -0.133 0.000 0.771 155 G HN 0.897 nan 8.290 nan 0.000 0.545 156 A N 0.305 123.061 122.820 -0.106 0.000 2.067 156 A HA 0.172 4.499 4.320 0.012 0.000 0.219 156 A C 2.314 179.852 177.584 -0.076 0.000 1.158 156 A CA 1.306 53.295 52.037 -0.079 0.000 0.661 156 A CB -0.283 18.671 19.000 -0.077 0.000 0.801 156 A HN 0.402 nan 8.150 nan 0.000 0.452 157 M N -1.508 118.030 119.600 -0.103 0.000 2.595 157 M HA 0.139 4.626 4.480 0.012 0.000 0.248 157 M C 1.376 177.641 176.300 -0.059 0.000 1.119 157 M CA 0.874 56.119 55.300 -0.091 0.000 1.079 157 M CB 0.206 32.728 32.600 -0.129 0.000 1.472 157 M HN 0.614 nan 8.290 nan 0.000 0.501 158 G N 1.242 110.011 108.800 -0.052 0.000 2.141 158 G HA2 -0.214 3.753 3.960 0.012 0.000 0.242 158 G HA3 -0.214 3.753 3.960 0.012 0.000 0.242 158 G C -0.062 174.829 174.900 -0.015 0.000 0.982 158 G CA -0.341 44.757 45.100 -0.004 0.000 0.662 158 G HN 0.374 nan 8.290 nan 0.000 0.527 159 L N 0.640 121.798 121.223 -0.108 0.000 2.360 159 L HA 0.548 4.895 4.340 0.012 0.000 0.271 159 L C -0.066 176.713 176.870 -0.151 0.000 1.057 159 L CA -1.040 53.673 54.840 -0.211 0.000 0.803 159 L CB 0.973 42.884 42.059 -0.247 0.000 1.207 159 L HN 0.003 nan 8.230 nan 0.000 0.445 160 D N 0.900 121.221 120.400 -0.131 0.000 2.277 160 D HA 0.750 5.397 4.640 0.012 0.000 0.250 160 D C -0.465 175.856 176.300 0.034 0.000 1.032 160 D CA -0.033 53.925 54.000 -0.070 0.000 0.947 160 D CB 2.294 43.071 40.800 -0.037 0.000 1.159 160 D HN 0.629 nan 8.370 nan 0.000 0.460 161 A N 0.173 122.977 122.820 -0.027 0.000 2.564 161 A HA 0.622 4.949 4.320 0.012 0.000 0.291 161 A C -1.796 175.814 177.584 0.042 0.000 1.102 161 A CA -0.632 51.490 52.037 0.142 0.000 0.660 161 A CB 1.648 20.675 19.000 0.046 0.000 1.283 161 A HN 0.357 nan 8.150 nan 0.000 0.430 162 V N 1.497 121.491 119.914 0.133 0.000 2.752 162 V HA 0.681 4.808 4.120 0.012 0.000 0.302 162 V C -2.926 173.198 176.094 0.050 0.000 1.133 162 V CA -1.665 60.667 62.300 0.052 0.000 0.919 162 V CB 2.669 34.543 31.823 0.085 0.000 1.026 162 V HN 0.799 nan 8.190 nan 0.000 0.429 163 P HA 0.475 nan 4.420 nan 0.000 0.280 163 P C -0.959 176.347 177.300 0.010 0.000 1.244 163 P CA -0.136 62.951 63.100 -0.021 0.000 0.784 163 P CB 1.270 32.940 31.700 -0.050 0.000 0.913 164 I N 2.632 123.197 120.570 -0.007 0.000 2.447 164 I HA 0.252 4.429 4.170 0.012 0.000 0.287 164 I C 1.030 177.243 176.117 0.161 0.000 1.023 164 I CA -0.298 61.029 61.300 0.044 0.000 1.083 164 I CB 2.457 40.443 38.000 -0.023 0.000 1.245 164 I HN 0.314 nan 8.210 nan 0.000 0.434 165 E N 3.506 123.821 120.200 0.192 0.000 2.473 165 E HA 0.125 4.482 4.350 0.012 0.000 0.204 165 E C 1.266 177.873 176.600 0.012 0.000 0.994 165 E CA -0.178 56.344 56.400 0.204 0.000 0.945 165 E CB 0.816 30.604 29.700 0.146 0.000 0.990 165 E HN 0.805 nan 8.360 nan 0.000 0.493 166 G N 1.904 110.713 108.800 0.014 0.000 3.213 166 G HA2 0.303 4.270 3.960 0.012 0.000 0.263 166 G HA3 0.303 4.270 3.960 0.012 0.000 0.263 166 G C -0.451 174.038 174.900 -0.684 0.000 0.829 166 G CA -0.015 44.907 45.100 -0.298 0.000 1.983 166 G HN 0.101 nan 8.290 nan 0.000 0.616 167 F N -1.384 117.923 119.950 -1.072 0.000 2.668 167 F HA 0.551 5.084 4.527 0.011 0.000 0.309 167 F C -1.309 174.181 175.800 -0.518 0.000 1.117 167 F CA -2.280 55.288 58.000 -0.721 0.000 0.951 167 F CB 1.447 40.269 39.000 -0.297 0.000 1.323 167 F HN -0.018 nan 8.300 nan 0.000 0.451 168 D N 1.819 122.152 120.400 -0.112 0.000 2.411 168 D HA 0.399 5.046 4.640 0.012 0.000 0.225 168 D C 0.924 177.223 176.300 -0.001 0.000 1.156 168 D CA 0.370 54.352 54.000 -0.031 0.000 0.874 168 D CB 1.819 42.722 40.800 0.172 0.000 1.034 168 D HN 0.840 nan 8.370 nan 0.000 0.502 169 A N 3.955 126.633 122.820 -0.237 0.000 1.930 169 A HA -0.065 4.263 4.320 0.012 0.000 0.217 169 A C 2.111 179.757 177.584 0.102 0.000 1.175 169 A CA 1.622 53.671 52.037 0.020 0.000 0.627 169 A CB -0.305 18.637 19.000 -0.098 0.000 0.815 169 A HN 0.623 nan 8.150 nan 0.000 0.443 170 A N 0.242 123.092 122.820 0.050 0.000 1.883 170 A HA -0.135 4.192 4.320 0.012 0.000 0.217 170 A C 2.125 179.763 177.584 0.090 0.000 1.186 170 A CA 1.630 53.706 52.037 0.064 0.000 0.624 170 A CB -0.630 18.397 19.000 0.045 0.000 0.822 170 A HN 0.507 nan 8.150 nan 0.000 0.444 171 I N -1.072 119.560 120.570 0.104 0.000 2.179 171 I HA -0.224 3.953 4.170 0.012 0.000 0.242 171 I C 2.444 178.648 176.117 0.146 0.000 1.088 171 I CA 1.231 62.597 61.300 0.111 0.000 1.357 171 I CB -0.334 37.738 38.000 0.120 0.000 1.051 171 I HN 0.353 nan 8.210 nan 0.000 0.409 172 L N 0.947 122.299 121.223 0.215 0.000 2.046 172 L HA -0.231 4.116 4.340 0.012 0.000 0.208 172 L C 1.915 178.954 176.870 0.282 0.000 1.077 172 L CA 2.002 57.010 54.840 0.280 0.000 0.747 172 L CB -0.826 41.426 42.059 0.321 0.000 0.896 172 L HN 0.165 nan 8.230 nan 0.000 0.432 173 D N -0.569 119.957 120.400 0.211 0.000 2.097 173 D HA -0.238 4.409 4.640 0.012 0.000 0.195 173 D C 2.084 178.472 176.300 0.147 0.000 0.989 173 D CA 1.501 55.607 54.000 0.176 0.000 0.827 173 D CB 0.005 40.881 40.800 0.128 0.000 0.966 173 D HN 0.561 nan 8.370 nan 0.000 0.456 174 E N 0.415 120.677 120.200 0.105 0.000 2.072 174 E HA -0.225 4.132 4.350 0.012 0.000 0.191 174 E C 1.817 178.433 176.600 0.026 0.000 0.985 174 E CA 1.044 57.479 56.400 0.058 0.000 0.801 174 E CB 0.090 29.813 29.700 0.039 0.000 0.750 174 E HN -0.010 nan 8.360 nan 0.000 0.452 175 E N -0.080 120.131 120.200 0.019 0.000 2.118 175 E HA -0.173 4.184 4.350 0.012 0.000 0.195 175 E C 0.809 177.209 176.600 -0.334 0.000 0.992 175 E CA 1.364 57.672 56.400 -0.153 0.000 0.804 175 E CB -0.220 29.384 29.700 -0.160 0.000 0.741 175 E HN 0.380 nan 8.360 nan 0.000 0.458 176 F N -0.819 119.144 119.950 0.022 0.000 2.639 176 F HA 0.364 4.898 4.527 0.011 0.000 0.302 176 F C 1.269 177.084 175.800 0.025 0.000 1.097 176 F CA 0.195 58.207 58.000 0.019 0.000 1.294 176 F CB 0.780 39.791 39.000 0.017 0.000 1.027 176 F HN 0.120 nan 8.300 nan 0.000 0.550 177 G N 1.363 110.237 108.800 0.124 0.000 2.390 177 G HA2 -0.307 3.660 3.960 0.012 0.000 0.299 177 G HA3 -0.307 3.660 3.960 0.012 0.000 0.299 177 G C 1.084 176.048 174.900 0.107 0.000 1.002 177 G CA 0.621 45.773 45.100 0.086 0.000 0.979 177 G HN 0.488 nan 8.290 nan 0.000 0.513 178 L N -0.792 120.516 121.223 0.142 0.000 2.056 178 L HA -0.052 4.295 4.340 0.012 0.000 0.207 178 L C 2.945 179.862 176.870 0.077 0.000 1.078 178 L CA 1.666 56.596 54.840 0.150 0.000 0.749 178 L CB -0.516 41.650 42.059 0.178 0.000 0.901 178 L HN 0.287 nan 8.230 nan 0.000 0.433 179 K N 1.248 121.678 120.400 0.051 0.000 2.034 179 K HA -0.250 4.077 4.320 0.012 0.000 0.214 179 K C 1.844 178.419 176.600 -0.042 0.000 1.051 179 K CA 2.093 58.381 56.287 0.002 0.000 0.931 179 K CB -0.119 32.388 32.500 0.012 0.000 0.715 179 K HN 0.311 nan 8.250 nan 0.000 0.446 180 E N 0.356 120.542 120.200 -0.024 0.000 2.204 180 E HA -0.109 4.248 4.350 0.012 0.000 0.195 180 E C 1.750 178.301 176.600 -0.082 0.000 0.990 180 E CA 1.194 57.568 56.400 -0.042 0.000 0.821 180 E CB -0.003 29.687 29.700 -0.017 0.000 0.750 180 E HN 0.343 nan 8.360 nan 0.000 0.477 181 K N -0.703 119.647 120.400 -0.085 0.000 2.426 181 K HA 0.143 4.470 4.320 0.012 0.000 0.193 181 K C 0.728 177.028 176.600 -0.499 0.000 1.028 181 K CA 0.520 56.712 56.287 -0.158 0.000 1.047 181 K CB 0.500 33.009 32.500 0.014 0.000 0.821 181 K HN 0.240 nan 8.250 nan 0.000 0.513 182 G N 1.195 109.726 108.800 -0.448 0.000 2.132 182 G HA2 -0.227 3.740 3.960 0.012 0.000 0.228 182 G HA3 -0.227 3.740 3.960 0.012 0.000 0.228 182 G C -0.305 174.090 174.900 -0.841 0.000 1.000 182 G CA -0.312 44.408 45.100 -0.632 0.000 0.693 182 G HN 0.152 nan 8.290 nan 0.000 0.515 183 F N -0.942 118.937 119.950 -0.118 0.000 2.640 183 F HA 0.881 5.415 4.527 0.012 0.000 0.324 183 F C 0.317 176.089 175.800 -0.048 0.000 1.077 183 F CA -0.649 57.287 58.000 -0.108 0.000 0.965 183 F CB 2.257 41.180 39.000 -0.129 0.000 1.351 183 F HN 0.093 nan 8.300 nan 0.000 0.487 184 T N 0.360 115.032 114.554 0.197 0.000 2.993 184 T HA 0.488 4.845 4.350 0.012 0.000 0.312 184 T C -1.097 173.685 174.700 0.136 0.000 1.115 184 T CA -0.709 61.473 62.100 0.135 0.000 1.027 184 T CB 0.839 69.764 68.868 0.094 0.000 1.116 184 T HN 0.797 nan 8.240 nan 0.000 0.464 185 S N 4.516 120.309 115.700 0.156 0.000 2.564 185 S HA 0.487 4.964 4.470 0.012 0.000 0.278 185 S C 0.892 175.668 174.600 0.294 0.000 1.333 185 S CA -0.654 57.659 58.200 0.189 0.000 1.048 185 S CB 0.697 64.037 63.200 0.233 0.000 0.900 185 S HN 0.679 nan 8.310 nan 0.000 0.505 186 L N 1.819 123.211 121.223 0.283 0.000 2.641 186 L HA 0.386 4.733 4.340 0.012 0.000 0.207 186 L C -0.517 176.567 176.870 0.356 0.000 1.049 186 L CA -0.052 54.967 54.840 0.299 0.000 0.866 186 L CB 0.294 42.463 42.059 0.183 0.000 1.264 186 L HN 0.493 nan 8.230 nan 0.000 0.483 187 V N 0.553 120.537 119.914 0.116 0.000 2.760 187 V HA 0.441 4.568 4.120 0.012 0.000 0.309 187 V C -0.678 175.309 176.094 -0.178 0.000 1.077 187 V CA -0.700 61.575 62.300 -0.042 0.000 0.910 187 V CB 2.845 34.447 31.823 -0.367 0.000 1.008 187 V HN -0.194 nan 8.190 nan 0.000 0.424 188 V N 4.308 124.011 119.914 -0.352 0.000 2.459 188 V HA 0.566 4.693 4.120 0.012 0.000 0.295 188 V C -0.459 175.549 176.094 -0.145 0.000 1.029 188 V CA -0.555 61.531 62.300 -0.358 0.000 0.874 188 V CB 1.970 33.418 31.823 -0.624 0.000 0.985 188 V HN 0.612 nan 8.190 nan 0.000 0.438 189 V N 6.915 126.808 119.914 -0.035 0.000 2.340 189 V HA 0.339 4.466 4.120 0.012 0.000 0.277 189 V C -2.585 173.527 176.094 0.030 0.000 1.017 189 V CA -1.708 60.623 62.300 0.052 0.000 0.820 189 V CB 1.616 33.577 31.823 0.231 0.000 1.028 189 V HN 0.714 nan 8.190 nan 0.000 0.436 190 P HA 0.332 nan 4.420 nan 0.000 0.275 190 P C -0.763 176.473 177.300 -0.107 0.000 1.227 190 P CA 0.045 63.033 63.100 -0.187 0.000 0.781 190 P CB 1.197 32.692 31.700 -0.341 0.000 0.906 191 V N 2.548 122.366 119.914 -0.161 0.000 2.709 191 V HA 0.890 5.017 4.120 0.012 0.000 0.308 191 V C 0.580 176.629 176.094 -0.075 0.000 1.062 191 V CA 0.043 62.331 62.300 -0.019 0.000 0.901 191 V CB 1.633 33.472 31.823 0.027 0.000 1.003 191 V HN 0.882 nan 8.190 nan 0.000 0.425 192 G N 2.667 111.517 108.800 0.083 0.000 2.593 192 G HA2 0.301 4.268 3.960 0.012 0.000 0.103 192 G HA3 0.301 4.268 3.960 0.012 0.000 0.103 192 G C -1.401 173.446 174.900 -0.088 0.000 1.103 192 G CA -0.487 44.639 45.100 0.044 0.000 1.109 192 G HN 0.597 nan 8.290 nan 0.000 0.516 193 H N 1.123 120.390 119.070 0.328 0.000 2.667 193 H HA 0.366 4.929 4.556 0.011 0.000 0.353 193 H C -0.437 174.956 175.328 0.107 0.000 1.072 193 H CA -0.412 55.733 56.048 0.161 0.000 1.214 193 H CB 1.502 31.295 29.762 0.053 0.000 1.600 193 H HN 0.782 nan 8.280 nan 0.000 0.527 194 H N 1.193 120.282 119.070 0.031 0.000 2.707 194 H HA 0.220 4.782 4.556 0.011 0.000 0.359 194 H C -0.262 175.066 175.328 0.001 0.000 1.113 194 H CA -0.385 55.589 56.048 -0.122 0.000 1.422 194 H CB 0.832 30.521 29.762 -0.122 0.000 1.443 194 H HN 0.520 nan 8.280 nan 0.000 0.591 195 S N 1.320 117.010 115.700 -0.017 0.000 2.693 195 S HA 0.195 4.672 4.470 0.012 0.000 0.276 195 S C 1.295 175.907 174.600 0.021 0.000 1.192 195 S CA -0.468 57.712 58.200 -0.033 0.000 0.994 195 S CB 1.287 64.510 63.200 0.037 0.000 1.012 195 S HN 0.472 nan 8.310 nan 0.000 0.550 196 V N 0.825 120.741 119.914 0.004 0.000 3.026 196 V HA -0.057 4.070 4.120 0.012 0.000 0.265 196 V C 1.799 177.941 176.094 0.080 0.000 1.121 196 V CA 1.434 63.762 62.300 0.047 0.000 1.142 196 V CB -1.109 30.727 31.823 0.021 0.000 0.730 196 V HN 0.797 nan 8.190 nan 0.000 0.503 197 E N 0.196 120.445 120.200 0.081 0.000 2.476 197 E HA 0.013 4.370 4.350 0.012 0.000 0.191 197 E C 0.450 177.129 176.600 0.131 0.000 1.064 197 E CA 0.043 56.507 56.400 0.106 0.000 0.866 197 E CB -0.166 29.595 29.700 0.101 0.000 0.952 197 E HN 0.551 nan 8.360 nan 0.000 0.492 198 D N 0.715 121.169 120.400 0.090 0.000 2.402 198 D HA -0.031 4.616 4.640 0.012 0.000 0.235 198 D C 1.043 177.300 176.300 -0.071 0.000 1.226 198 D CA -0.506 53.478 54.000 -0.026 0.000 0.918 198 D CB -0.216 40.585 40.800 0.001 0.000 1.043 198 D HN -0.018 nan 8.370 nan 0.000 0.506 199 F N 2.846 122.811 119.950 0.026 0.000 2.250 199 F HA -0.094 4.439 4.527 0.011 0.000 0.301 199 F C 1.541 177.326 175.800 -0.025 0.000 1.077 199 F CA 0.526 58.528 58.000 0.003 0.000 1.348 199 F CB -0.805 38.203 39.000 0.012 0.000 1.040 199 F HN 0.221 nan 8.300 nan 0.000 0.509 200 N N 0.836 119.178 118.700 -0.596 0.000 2.494 200 N HA 0.051 4.798 4.740 0.012 0.000 0.182 200 N C 1.736 177.040 175.510 -0.344 0.000 1.076 200 N CA 0.798 53.651 53.050 -0.328 0.000 0.908 200 N CB -0.243 38.018 38.487 -0.377 0.000 0.967 200 N HN 0.382 nan 8.380 nan 0.000 0.449 201 A N -0.852 121.671 122.820 -0.494 0.000 2.015 201 A HA -0.070 4.257 4.320 0.012 0.000 0.219 201 A C 1.945 179.220 177.584 -0.516 0.000 1.163 201 A CA 1.872 53.354 52.037 -0.924 0.000 0.646 201 A CB -0.629 17.944 19.000 -0.712 0.000 0.806 201 A HN 0.471 nan 8.150 nan 0.000 0.448 202 T N -3.144 111.261 114.554 -0.249 0.000 3.044 202 T HA 0.470 4.827 4.350 0.012 0.000 0.260 202 T C 0.387 175.039 174.700 -0.081 0.000 1.019 202 T CA -0.361 61.658 62.100 -0.136 0.000 0.921 202 T CB -0.284 68.548 68.868 -0.061 0.000 1.053 202 T HN 0.159 nan 8.240 nan 0.000 0.533 203 L N 3.580 124.763 121.223 -0.066 0.000 2.397 203 L HA 0.382 4.729 4.340 0.012 0.000 0.271 203 L C -1.694 175.156 176.870 -0.035 0.000 1.148 203 L CA -2.079 52.752 54.840 -0.014 0.000 0.825 203 L CB 0.328 42.411 42.059 0.041 0.000 1.117 203 L HN 0.109 nan 8.230 nan 0.000 0.456 204 P HA 0.109 nan 4.420 nan 0.000 0.271 204 P C -1.061 176.233 177.300 -0.009 0.000 1.218 204 P CA -0.382 62.706 63.100 -0.019 0.000 0.780 204 P CB 0.684 32.379 31.700 -0.009 0.000 0.901 205 K N 0.778 121.171 120.400 -0.011 0.000 2.258 205 K HA 0.369 4.696 4.320 0.012 0.000 0.264 205 K C 0.354 176.958 176.600 0.006 0.000 1.007 205 K CA -0.174 56.114 56.287 0.001 0.000 0.941 205 K CB 0.422 32.922 32.500 -0.000 0.000 0.966 205 K HN 0.372 nan 8.250 nan 0.000 0.480 206 S N 1.614 117.321 115.700 0.012 0.000 2.614 206 S HA 0.475 4.952 4.470 0.012 0.000 0.288 206 S C -1.285 173.324 174.600 0.014 0.000 1.137 206 S CA -0.923 57.285 58.200 0.013 0.000 0.992 206 S CB 0.677 63.887 63.200 0.016 0.000 1.026 206 S HN 0.475 nan 8.310 nan 0.000 0.486 207 R N 2.942 123.449 120.500 0.012 0.000 2.740 207 R HA 0.456 4.803 4.340 0.012 0.000 0.273 207 R C -0.913 175.394 176.300 0.011 0.000 0.998 207 R CA -0.774 55.334 56.100 0.012 0.000 0.900 207 R CB 1.081 31.388 30.300 0.011 0.000 1.223 207 R HN 0.652 nan 8.270 nan 0.000 0.466 208 L N 3.509 124.739 121.223 0.012 0.000 2.467 208 L HA 0.205 4.552 4.340 0.012 0.000 0.270 208 L C -1.362 175.514 176.870 0.010 0.000 1.205 208 L CA -1.281 53.566 54.840 0.011 0.000 0.828 208 L CB 0.120 42.186 42.059 0.012 0.000 1.101 208 L HN 0.305 nan 8.230 nan 0.000 0.479 209 P HA 0.020 nan 4.420 nan 0.000 0.269 209 P C 0.721 178.026 177.300 0.008 0.000 1.215 209 P CA -0.219 62.885 63.100 0.008 0.000 0.780 209 P CB 0.867 32.571 31.700 0.007 0.000 0.898 210 L N 1.604 122.832 121.223 0.008 0.000 2.083 210 L HA -0.209 4.138 4.340 0.012 0.000 0.209 210 L C 2.660 179.535 176.870 0.009 0.000 1.083 210 L CA 2.168 57.014 54.840 0.008 0.000 0.752 210 L CB -0.983 41.081 42.059 0.008 0.000 0.899 210 L HN 0.480 nan 8.230 nan 0.000 0.433 211 S N -2.014 113.690 115.700 0.008 0.000 2.440 211 S HA -0.182 4.295 4.470 0.012 0.000 0.238 211 S C 1.784 176.389 174.600 0.008 0.000 1.010 211 S CA 1.739 59.944 58.200 0.008 0.000 0.972 211 S CB -0.531 62.673 63.200 0.007 0.000 0.774 211 S HN 0.388 nan 8.310 nan 0.000 0.501 212 T N 2.459 117.018 114.554 0.009 0.000 3.021 212 T HA 0.306 4.663 4.350 0.012 0.000 0.245 212 T C 1.695 176.401 174.700 0.011 0.000 1.028 212 T CA 0.876 62.982 62.100 0.009 0.000 1.139 212 T CB -0.263 68.611 68.868 0.009 0.000 0.884 212 T HN 0.691 nan 8.240 nan 0.000 0.457 213 I N -0.674 119.903 120.570 0.011 0.000 3.419 213 I HA 0.314 4.491 4.170 0.012 0.000 0.286 213 I C -0.065 176.060 176.117 0.013 0.000 1.268 213 I CA 0.045 61.352 61.300 0.013 0.000 1.414 213 I CB 0.124 38.132 38.000 0.013 0.000 1.074 213 I HN -0.131 nan 8.210 nan 0.000 0.457 214 V N 0.976 120.898 119.914 0.012 0.000 2.604 214 V HA 0.439 4.566 4.120 0.012 0.000 0.305 214 V C -0.300 175.801 176.094 0.012 0.000 1.043 214 V CA -0.298 62.010 62.300 0.013 0.000 0.888 214 V CB 1.817 33.648 31.823 0.012 0.000 0.995 214 V HN 0.206 nan 8.190 nan 0.000 0.429 215 T N 4.085 118.647 114.554 0.013 0.000 2.815 215 T HA 0.425 4.782 4.350 0.012 0.000 0.289 215 T C -0.561 174.147 174.700 0.013 0.000 1.000 215 T CA -0.508 61.599 62.100 0.013 0.000 0.958 215 T CB 0.950 69.826 68.868 0.013 0.000 0.944 215 T HN 0.711 nan 8.240 nan 0.000 0.442 216 E N 1.720 121.927 120.200 0.012 0.000 2.191 216 E HA 0.628 4.985 4.350 0.012 0.000 0.278 216 E C -0.668 175.939 176.600 0.011 0.000 0.972 216 E CA -0.683 55.724 56.400 0.011 0.000 0.804 216 E CB 1.214 30.921 29.700 0.010 0.000 1.110 216 E HN 0.538 nan 8.360 nan 0.000 0.394 217 C N 0.000 119.307 119.300 0.012 0.000 2.653 217 C HA 0.000 4.467 4.460 0.012 0.000 0.325 217 C CA 0.000 59.025 59.018 0.012 0.000 1.963 217 C CB 0.000 27.748 27.740 0.013 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568