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 1tmh_1_B DATA FIRST_RESID 3 DATA SEQUENCE MRHPLVMGNW KLNGSRHMVH ELVSNLRKEL AGVAGCAVAI APPEMYIDMA DATA SEQUENCE KREAEGSHIM LGAQNVDLNL SGAFTGETSA AMLKDIGAQY IIIGHSERRT DATA SEQUENCE YHKESDELIA KKFAVLKEQG LTPVLCIGET EAENEAGKTE EVCARQIDAV DATA SEQUENCE LKTQGAAAFE GAVIAYEPVW AIGTGKSATP AQAQAVHKFI RDHIAKVDAN DATA SEQUENCE IAEQVIIQYG GSVNASNAAE LFAQHDVDGF LVGGASLKPX EFVDIINAAE DATA SEQUENCE AAKQA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.327 176.300 0.045 0.000 1.140 3 M CA 0.000 55.316 55.300 0.027 0.000 0.988 3 M CB 0.000 32.605 32.600 0.008 0.000 1.302 4 R N 1.223 121.746 120.500 0.038 0.000 2.297 4 R HA 0.317 4.685 4.340 0.046 0.000 0.308 4 R C -0.995 175.365 176.300 0.100 0.000 1.029 4 R CA -0.495 55.644 56.100 0.066 0.000 0.929 4 R CB 0.797 31.122 30.300 0.042 0.000 1.046 4 R HN 0.309 nan 8.270 nan 0.000 0.461 5 H N 4.756 123.852 119.070 0.043 0.000 2.848 5 H HA 0.115 4.698 4.556 0.045 0.000 0.317 5 H C -1.852 173.519 175.328 0.073 0.000 1.046 5 H CA -1.202 54.879 56.048 0.055 0.000 1.470 5 H CB 0.704 30.489 29.762 0.039 0.000 1.483 5 H HN 0.340 nan 8.280 nan 0.000 0.548 6 P HA 0.057 nan 4.420 nan 0.000 0.269 6 P C -1.138 176.118 177.300 -0.072 0.000 1.215 6 P CA -0.412 62.659 63.100 -0.048 0.000 0.780 6 P CB 1.158 32.862 31.700 0.007 0.000 0.898 7 L N 3.025 124.230 121.223 -0.031 0.000 2.410 7 L HA 0.480 4.848 4.340 0.046 0.000 0.270 7 L C -1.250 175.589 176.870 -0.052 0.000 0.983 7 L CA -0.715 54.095 54.840 -0.050 0.000 0.822 7 L CB 2.204 44.241 42.059 -0.037 0.000 1.285 7 L HN 0.079 nan 8.230 nan 0.000 0.409 8 V N 6.256 126.132 119.914 -0.062 0.000 2.376 8 V HA 0.492 4.639 4.120 0.046 0.000 0.287 8 V C -0.217 175.912 176.094 0.058 0.000 1.015 8 V CA -0.344 61.958 62.300 0.004 0.000 0.834 8 V CB 1.588 33.346 31.823 -0.109 0.000 1.001 8 V HN 0.895 nan 8.190 nan 0.000 0.428 9 M N 4.688 124.359 119.600 0.117 0.000 2.149 9 M HA 0.703 5.210 4.480 0.046 0.000 0.342 9 M C 0.374 176.849 176.300 0.292 0.000 1.068 9 M CA -0.252 55.126 55.300 0.129 0.000 0.991 9 M CB 1.221 33.835 32.600 0.024 0.000 1.596 9 M HN 0.699 nan 8.290 nan 0.000 0.439 10 G N 3.314 112.327 108.800 0.355 0.000 2.333 10 G HA2 0.177 4.164 3.960 0.046 0.000 0.290 10 G HA3 0.177 4.164 3.960 0.046 0.000 0.290 10 G C -0.783 174.195 174.900 0.130 0.000 1.150 10 G CA -0.495 44.723 45.100 0.197 0.000 0.895 10 G HN 0.759 nan 8.290 nan 0.000 0.444 11 N N 2.386 121.180 118.700 0.156 0.000 2.439 11 N HA 0.098 4.865 4.740 0.046 0.000 0.249 11 N C 0.453 176.105 175.510 0.237 0.000 1.003 11 N CA -1.112 52.021 53.050 0.138 0.000 0.942 11 N CB 0.629 39.185 38.487 0.115 0.000 1.115 11 N HN 0.489 nan 8.380 nan 0.000 0.505 12 W N 3.897 125.151 121.300 -0.077 0.000 2.699 12 W HA 0.148 4.833 4.660 0.041 0.000 0.249 12 W C 1.261 177.748 176.519 -0.054 0.000 1.280 12 W CA -0.257 57.038 57.345 -0.082 0.000 1.345 12 W CB -0.655 28.756 29.460 -0.082 0.000 1.128 12 W HN 0.613 nan 8.180 nan 0.000 0.642 13 K N -1.406 119.090 120.400 0.160 0.000 1.867 13 K HA -0.308 4.040 4.320 0.046 0.000 0.140 13 K C -0.128 176.533 176.600 0.101 0.000 1.408 13 K CA 1.526 57.855 56.287 0.071 0.000 0.461 13 K CB -1.642 30.887 32.500 0.048 0.000 0.594 13 K HN -0.100 nan 8.250 nan 0.000 0.888 14 L N 2.862 124.132 121.223 0.079 0.000 2.657 14 L HA 0.320 4.688 4.340 0.046 0.000 0.239 14 L C -1.142 175.782 176.870 0.090 0.000 1.215 14 L CA 0.289 55.181 54.840 0.087 0.000 1.161 14 L CB -0.509 41.585 42.059 0.059 0.000 1.436 14 L HN 0.320 nan 8.230 nan 0.000 0.414 15 N N 1.788 120.564 118.700 0.126 0.000 2.287 15 N HA 0.844 5.611 4.740 0.046 0.000 0.289 15 N C -0.620 174.972 175.510 0.137 0.000 1.066 15 N CA -0.199 52.892 53.050 0.069 0.000 0.841 15 N CB 2.508 40.972 38.487 -0.039 0.000 1.599 15 N HN 0.402 nan 8.380 nan 0.000 0.476 16 G N -0.090 108.744 108.800 0.056 0.000 2.347 16 G HA2 0.400 4.387 3.960 0.046 0.000 0.303 16 G HA3 0.400 4.387 3.960 0.046 0.000 0.303 16 G C -1.489 173.354 174.900 -0.095 0.000 1.481 16 G CA -0.266 44.824 45.100 -0.016 0.000 0.914 16 G HN 0.804 nan 8.290 nan 0.000 0.638 17 S N -0.951 114.531 115.700 -0.363 0.000 2.655 17 S HA 0.563 5.061 4.470 0.046 0.000 0.266 17 S C 0.715 175.111 174.600 -0.340 0.000 1.149 17 S CA -0.387 57.697 58.200 -0.193 0.000 0.818 17 S CB 1.363 64.555 63.200 -0.013 0.000 1.130 17 S HN 0.782 nan 8.310 nan 0.000 0.476 18 R N -0.287 120.203 120.500 -0.017 0.000 2.090 18 R HA 0.009 4.377 4.340 0.046 0.000 0.228 18 R C 2.191 178.534 176.300 0.071 0.000 1.110 18 R CA 1.541 57.675 56.100 0.055 0.000 0.973 18 R CB -0.548 29.837 30.300 0.141 0.000 0.869 18 R HN 0.758 nan 8.270 nan 0.000 0.440 19 H N 0.418 119.479 119.070 -0.015 0.000 2.363 19 H HA -0.037 4.541 4.556 0.037 0.000 0.301 19 H C 2.068 177.398 175.328 0.004 0.000 1.074 19 H CA 1.467 57.523 56.048 0.015 0.000 1.354 19 H CB 0.179 29.941 29.762 0.000 0.000 1.397 19 H HN 0.131 nan 8.280 nan 0.000 0.516 20 M N 0.521 120.050 119.600 -0.119 0.000 2.132 20 M HA -0.129 4.379 4.480 0.046 0.000 0.263 20 M C 1.989 178.175 176.300 -0.190 0.000 1.065 20 M CA 1.126 56.289 55.300 -0.228 0.000 1.122 20 M CB -0.064 32.402 32.600 -0.224 0.000 1.365 20 M HN 0.108 nan 8.290 nan 0.000 0.411 21 V N 0.334 120.186 119.914 -0.103 0.000 2.343 21 V HA -0.323 3.824 4.120 0.046 0.000 0.247 21 V C 2.581 178.695 176.094 0.033 0.000 1.051 21 V CA 2.303 64.636 62.300 0.055 0.000 1.036 21 V CB -1.293 30.498 31.823 -0.054 0.000 0.654 21 V HN 0.631 nan 8.190 nan 0.000 0.451 22 H N 0.118 119.139 119.070 -0.082 0.000 2.290 22 H HA -0.171 4.390 4.556 0.009 0.000 0.298 22 H C 2.369 177.626 175.328 -0.118 0.000 1.087 22 H CA 2.185 58.188 56.048 -0.074 0.000 1.291 22 H CB 0.186 29.910 29.762 -0.063 0.000 1.369 22 H HN 0.530 nan 8.280 nan 0.000 0.492 23 E N 0.625 120.658 120.200 -0.280 0.000 2.005 23 E HA -0.169 4.209 4.350 0.046 0.000 0.198 23 E C 2.721 179.176 176.600 -0.242 0.000 1.010 23 E CA 1.139 57.340 56.400 -0.332 0.000 0.825 23 E CB -0.098 29.389 29.700 -0.355 0.000 0.769 23 E HN 0.434 nan 8.360 nan 0.000 0.456 24 L N 0.787 121.895 121.223 -0.192 0.000 1.997 24 L HA -0.247 4.121 4.340 0.046 0.000 0.216 24 L C 2.629 179.469 176.870 -0.050 0.000 1.074 24 L CA 1.285 56.046 54.840 -0.132 0.000 0.763 24 L CB -0.860 41.096 42.059 -0.173 0.000 0.890 24 L HN 0.092 nan 8.230 nan 0.000 0.434 25 V N -0.022 119.887 119.914 -0.009 0.000 2.379 25 V HA -0.218 3.929 4.120 0.046 0.000 0.245 25 V C 2.672 178.731 176.094 -0.059 0.000 1.044 25 V CA 1.840 64.147 62.300 0.013 0.000 1.036 25 V CB -0.453 31.393 31.823 0.039 0.000 0.664 25 V HN 0.593 nan 8.190 nan 0.000 0.453 26 S N 1.283 116.884 115.700 -0.166 0.000 2.382 26 S HA -0.258 4.240 4.470 0.046 0.000 0.228 26 S C 1.815 176.347 174.600 -0.113 0.000 1.027 26 S CA 1.829 59.923 58.200 -0.175 0.000 0.991 26 S CB -0.758 62.230 63.200 -0.353 0.000 0.823 26 S HN 0.655 nan 8.310 nan 0.000 0.469 27 N N 1.619 120.251 118.700 -0.113 0.000 2.080 27 N HA -0.030 4.738 4.740 0.046 0.000 0.189 27 N C 1.574 177.071 175.510 -0.021 0.000 1.036 27 N CA 1.142 54.153 53.050 -0.065 0.000 0.846 27 N CB -0.709 37.735 38.487 -0.071 0.000 1.015 27 N HN 0.251 nan 8.380 nan 0.000 0.423 28 L N 1.549 122.775 121.223 0.006 0.000 1.976 28 L HA -0.202 4.165 4.340 0.046 0.000 0.223 28 L C 2.615 179.508 176.870 0.038 0.000 1.081 28 L CA 1.868 56.743 54.840 0.058 0.000 0.784 28 L CB -1.089 41.035 42.059 0.109 0.000 0.896 28 L HN 0.279 nan 8.230 nan 0.000 0.438 29 R N -0.183 120.328 120.500 0.017 0.000 2.134 29 R HA -0.283 4.084 4.340 0.046 0.000 0.248 29 R C 2.407 178.701 176.300 -0.010 0.000 1.143 29 R CA 2.423 58.523 56.100 0.000 0.000 0.957 29 R CB -0.334 29.956 30.300 -0.016 0.000 0.867 29 R HN 0.423 nan 8.270 nan 0.000 0.441 30 K N 0.091 120.482 120.400 -0.015 0.000 2.062 30 K HA -0.167 4.180 4.320 0.046 0.000 0.205 30 K C 1.623 178.219 176.600 -0.006 0.000 1.051 30 K CA 1.751 58.029 56.287 -0.015 0.000 0.941 30 K CB 0.007 32.493 32.500 -0.022 0.000 0.719 30 K HN 0.061 nan 8.250 nan 0.000 0.440 31 E N 0.599 120.799 120.200 0.001 0.000 2.427 31 E HA 0.046 4.424 4.350 0.046 0.000 0.196 31 E C 1.133 177.739 176.600 0.010 0.000 1.028 31 E CA 0.392 56.796 56.400 0.006 0.000 0.864 31 E CB 0.169 29.877 29.700 0.014 0.000 0.813 31 E HN 0.335 nan 8.360 nan 0.000 0.514 32 L N -0.070 121.162 121.223 0.016 0.000 2.818 32 L HA 0.401 4.769 4.340 0.046 0.000 0.243 32 L C 0.195 177.074 176.870 0.014 0.000 1.185 32 L CA -0.473 54.378 54.840 0.018 0.000 0.988 32 L CB 0.370 42.452 42.059 0.039 0.000 1.292 32 L HN -0.014 nan 8.230 nan 0.000 0.519 33 A N 0.250 123.073 122.820 0.004 0.000 2.438 33 A HA 0.470 4.817 4.320 0.046 0.000 0.280 33 A C 1.322 178.912 177.584 0.011 0.000 1.160 33 A CA 0.766 52.803 52.037 -0.001 0.000 0.821 33 A CB -0.296 18.699 19.000 -0.009 0.000 1.101 33 A HN 0.591 nan 8.150 nan 0.000 0.515 34 G N 1.526 110.342 108.800 0.027 0.000 2.179 34 G HA2 -0.181 3.807 3.960 0.046 0.000 0.220 34 G HA3 -0.181 3.807 3.960 0.046 0.000 0.220 34 G C 0.209 175.138 174.900 0.047 0.000 0.990 34 G CA -0.057 45.066 45.100 0.039 0.000 0.646 34 G HN 1.299 nan 8.290 nan 0.000 0.517 35 V N 1.432 121.373 119.914 0.045 0.000 2.421 35 V HA 0.498 4.645 4.120 0.046 0.000 0.271 35 V C 1.311 177.449 176.094 0.073 0.000 1.031 35 V CA 1.243 63.566 62.300 0.038 0.000 1.032 35 V CB 0.902 32.733 31.823 0.013 0.000 1.009 35 V HN 0.956 nan 8.190 nan 0.000 0.477 36 A N 4.187 127.052 122.820 0.076 0.000 2.287 36 A HA 0.377 4.724 4.320 0.046 0.000 0.214 36 A C 2.031 179.727 177.584 0.186 0.000 1.228 36 A CA 0.664 52.770 52.037 0.114 0.000 0.939 36 A CB 0.136 19.188 19.000 0.087 0.000 0.992 36 A HN 0.808 nan 8.150 nan 0.000 0.502 37 G N -1.204 107.656 108.800 0.099 0.000 2.534 37 G HA2 0.129 4.116 3.960 0.046 0.000 0.217 37 G HA3 0.129 4.116 3.960 0.046 0.000 0.217 37 G C 0.494 175.284 174.900 -0.183 0.000 1.128 37 G CA 1.119 46.240 45.100 0.035 0.000 0.784 37 G HN 0.488 nan 8.290 nan 0.000 0.542 38 C N 0.075 119.323 119.300 -0.086 0.000 2.634 38 C HA 0.826 5.314 4.460 0.046 0.000 0.313 38 C C 0.119 175.115 174.990 0.010 0.000 1.198 38 C CA -0.566 58.358 59.018 -0.158 0.000 1.605 38 C CB 1.016 28.649 27.740 -0.178 0.000 2.196 38 C HN 0.480 nan 8.230 nan 0.000 0.486 39 A N 3.837 126.669 122.820 0.019 0.000 2.305 39 A HA 0.793 5.141 4.320 0.046 0.000 0.322 39 A C -0.930 176.636 177.584 -0.030 0.000 1.187 39 A CA -0.290 51.785 52.037 0.063 0.000 0.825 39 A CB 0.817 19.885 19.000 0.113 0.000 1.164 39 A HN 0.884 nan 8.150 nan 0.000 0.498 40 V N 0.794 120.702 119.914 -0.010 0.000 2.680 40 V HA 0.857 5.005 4.120 0.046 0.000 0.309 40 V C 0.197 176.285 176.094 -0.010 0.000 1.052 40 V CA -0.154 62.151 62.300 0.008 0.000 0.908 40 V CB 1.588 33.450 31.823 0.065 0.000 1.001 40 V HN 1.425 nan 8.190 nan 0.000 0.431 41 A N 4.809 127.621 122.820 -0.013 0.000 2.520 41 A HA 0.961 5.309 4.320 0.046 0.000 0.298 41 A C -1.065 176.536 177.584 0.029 0.000 1.051 41 A CA -0.560 51.443 52.037 -0.057 0.000 0.690 41 A CB 1.729 20.513 19.000 -0.360 0.000 1.281 41 A HN 1.107 nan 8.150 nan 0.000 0.402 42 I N -1.314 119.237 120.570 -0.032 0.000 2.689 42 I HA 0.879 5.077 4.170 0.046 0.000 0.299 42 I C -0.077 175.874 176.117 -0.276 0.000 1.059 42 I CA -1.099 60.107 61.300 -0.157 0.000 1.055 42 I CB 2.534 40.419 38.000 -0.192 0.000 1.243 42 I HN 0.697 nan 8.210 nan 0.000 0.425 43 A N 5.431 128.009 122.820 -0.404 0.000 2.644 43 A HA 0.747 5.095 4.320 0.046 0.000 0.343 43 A C -2.703 174.497 177.584 -0.641 0.000 1.324 43 A CA -1.576 50.246 52.037 -0.359 0.000 0.846 43 A CB -0.313 18.600 19.000 -0.145 0.000 1.128 43 A HN 0.552 nan 8.150 nan 0.000 0.484 44 P HA 0.280 nan 4.420 nan 0.000 0.274 44 P C -2.722 174.455 177.300 -0.204 0.000 1.246 44 P CA -1.392 61.213 63.100 -0.826 0.000 0.795 44 P CB -0.026 31.202 31.700 -0.787 0.000 1.006 45 P HA -0.013 nan 4.420 nan 0.000 0.268 45 P C 0.936 178.270 177.300 0.057 0.000 1.204 45 P CA 0.345 63.514 63.100 0.115 0.000 0.768 45 P CB 0.611 32.461 31.700 0.249 0.000 0.842 46 E N 2.819 123.003 120.200 -0.028 0.000 2.149 46 E HA -0.252 4.126 4.350 0.046 0.000 0.215 46 E C 1.465 177.996 176.600 -0.116 0.000 1.055 46 E CA 1.742 58.101 56.400 -0.069 0.000 0.870 46 E CB -0.117 29.543 29.700 -0.067 0.000 0.764 46 E HN 0.454 nan 8.360 nan 0.000 0.463 47 M N -0.595 118.871 119.600 -0.223 0.000 2.696 47 M HA -0.071 4.437 4.480 0.046 0.000 0.220 47 M C -0.302 175.713 176.300 -0.474 0.000 1.133 47 M CA 1.240 56.338 55.300 -0.337 0.000 1.016 47 M CB -0.110 32.255 32.600 -0.391 0.000 1.740 47 M HN 0.085 nan 8.290 nan 0.000 0.502 48 Y N -0.968 119.316 120.300 -0.026 0.000 2.610 48 Y HA 0.354 4.933 4.550 0.049 0.000 0.254 48 Y C 1.682 177.535 175.900 -0.078 0.000 1.110 48 Y CA -0.740 57.342 58.100 -0.029 0.000 1.238 48 Y CB -0.237 38.220 38.460 -0.006 0.000 1.322 48 Y HN 0.103 nan 8.280 nan 0.000 0.547 49 I N 0.433 121.013 120.570 0.017 0.000 2.127 49 I HA -0.345 3.853 4.170 0.046 0.000 0.241 49 I C 2.257 178.368 176.117 -0.009 0.000 1.075 49 I CA 2.238 63.515 61.300 -0.038 0.000 1.334 49 I CB -0.146 37.821 38.000 -0.054 0.000 1.040 49 I HN 0.160 nan 8.210 nan 0.000 0.405 50 D N 0.709 121.110 120.400 0.002 0.000 2.106 50 D HA -0.281 4.386 4.640 0.046 0.000 0.191 50 D C 2.310 178.632 176.300 0.037 0.000 0.997 50 D CA 1.696 55.704 54.000 0.012 0.000 0.834 50 D CB -0.086 40.718 40.800 0.006 0.000 0.956 50 D HN 0.183 nan 8.370 nan 0.000 0.448 51 M N -0.267 119.377 119.600 0.074 0.000 2.082 51 M HA -0.236 4.272 4.480 0.046 0.000 0.258 51 M C 2.086 178.430 176.300 0.073 0.000 1.069 51 M CA 2.058 57.419 55.300 0.101 0.000 1.102 51 M CB -0.148 32.567 32.600 0.193 0.000 1.336 51 M HN 0.200 nan 8.290 nan 0.000 0.404 52 A N -0.251 122.597 122.820 0.047 0.000 1.897 52 A HA -0.151 4.196 4.320 0.046 0.000 0.215 52 A C 2.104 179.688 177.584 -0.000 0.000 1.181 52 A CA 1.369 53.409 52.037 0.004 0.000 0.620 52 A CB -0.641 18.302 19.000 -0.094 0.000 0.821 52 A HN 0.391 nan 8.150 nan 0.000 0.443 53 K N 0.133 120.530 120.400 -0.004 0.000 2.089 53 K HA -0.192 4.155 4.320 0.046 0.000 0.210 53 K C 2.174 178.784 176.600 0.016 0.000 1.048 53 K CA 1.865 58.155 56.287 0.004 0.000 0.926 53 K CB -0.248 32.254 32.500 0.002 0.000 0.714 53 K HN 0.524 nan 8.250 nan 0.000 0.448 54 R N 0.129 120.643 120.500 0.024 0.000 2.073 54 R HA -0.033 4.334 4.340 0.046 0.000 0.229 54 R C 2.247 178.566 176.300 0.032 0.000 1.120 54 R CA 0.910 57.027 56.100 0.029 0.000 0.967 54 R CB -0.094 30.227 30.300 0.036 0.000 0.862 54 R HN 0.192 nan 8.270 nan 0.000 0.436 55 E N 0.199 120.423 120.200 0.039 0.000 2.274 55 E HA -0.066 4.312 4.350 0.046 0.000 0.194 55 E C 1.440 178.050 176.600 0.018 0.000 0.996 55 E CA 0.838 57.262 56.400 0.039 0.000 0.840 55 E CB 0.268 30.000 29.700 0.053 0.000 0.772 55 E HN 0.322 nan 8.360 nan 0.000 0.491 56 A N 0.815 123.645 122.820 0.016 0.000 2.195 56 A HA -0.013 4.334 4.320 0.046 0.000 0.210 56 A C 1.092 178.680 177.584 0.008 0.000 1.165 56 A CA -0.162 51.883 52.037 0.013 0.000 0.806 56 A CB 0.075 19.087 19.000 0.020 0.000 0.847 56 A HN 0.047 nan 8.150 nan 0.000 0.482 57 E N -0.084 120.122 120.200 0.010 0.000 2.465 57 E HA 0.285 4.662 4.350 0.046 0.000 0.260 57 E C 1.140 177.732 176.600 -0.014 0.000 0.980 57 E CA 1.057 57.460 56.400 0.006 0.000 0.927 57 E CB 0.215 29.923 29.700 0.013 0.000 0.934 57 E HN 0.558 nan 8.360 nan 0.000 0.459 58 G N 3.524 112.305 108.800 -0.032 0.000 2.784 58 G HA2 -0.303 3.685 3.960 0.046 0.000 0.204 58 G HA3 -0.303 3.685 3.960 0.046 0.000 0.204 58 G C 0.423 175.223 174.900 -0.167 0.000 1.300 58 G CA 0.281 45.339 45.100 -0.071 0.000 0.863 58 G HN 0.851 nan 8.290 nan 0.000 0.541 59 S N -0.187 115.429 115.700 -0.141 0.000 2.625 59 S HA 0.567 5.064 4.470 0.046 0.000 0.262 59 S C 0.468 174.949 174.600 -0.200 0.000 1.223 59 S CA 0.737 58.809 58.200 -0.213 0.000 0.993 59 S CB 0.796 63.953 63.200 -0.071 0.000 1.051 59 S HN 0.629 nan 8.310 nan 0.000 0.562 60 H N -0.916 118.175 119.070 0.036 0.000 2.481 60 H HA 0.448 5.033 4.556 0.050 0.000 0.273 60 H C -0.851 174.508 175.328 0.052 0.000 1.145 60 H CA -0.402 55.671 56.048 0.042 0.000 0.964 60 H CB -0.056 29.730 29.762 0.040 0.000 1.722 60 H HN 0.338 nan 8.280 nan 0.000 0.573 61 I N 2.176 122.828 120.570 0.136 0.000 2.322 61 I HA 0.063 4.261 4.170 0.046 0.000 0.292 61 I C -0.032 176.147 176.117 0.103 0.000 1.060 61 I CA -0.260 61.105 61.300 0.109 0.000 1.309 61 I CB 0.526 38.578 38.000 0.087 0.000 1.415 61 I HN 0.189 nan 8.210 nan 0.000 0.492 62 M N 6.454 126.122 119.600 0.113 0.000 2.255 62 M HA 0.349 4.857 4.480 0.046 0.000 0.336 62 M C -0.311 176.057 176.300 0.113 0.000 1.135 62 M CA -0.371 55.019 55.300 0.151 0.000 1.145 62 M CB 1.089 33.841 32.600 0.254 0.000 1.473 62 M HN 0.366 nan 8.290 nan 0.000 0.462 63 L N 0.485 121.778 121.223 0.115 0.000 2.334 63 L HA 0.887 5.255 4.340 0.046 0.000 0.270 63 L C 0.424 177.355 176.870 0.102 0.000 1.018 63 L CA 0.007 54.876 54.840 0.048 0.000 0.811 63 L CB 2.118 44.175 42.059 -0.004 0.000 1.271 63 L HN 0.823 nan 8.230 nan 0.000 0.443 64 G N 0.099 108.913 108.800 0.023 0.000 2.788 64 G HA2 0.847 4.834 3.960 0.046 0.000 0.293 64 G HA3 0.847 4.834 3.960 0.046 0.000 0.293 64 G C -2.137 172.738 174.900 -0.041 0.000 1.392 64 G CA -0.119 45.009 45.100 0.048 0.000 0.810 64 G HN 0.811 nan 8.290 nan 0.000 0.508 65 A N -1.101 121.704 122.820 -0.025 0.000 2.539 65 A HA 0.685 5.033 4.320 0.046 0.000 0.296 65 A C -0.014 177.549 177.584 -0.034 0.000 1.073 65 A CA -0.509 51.499 52.037 -0.048 0.000 0.700 65 A CB 1.655 20.628 19.000 -0.045 0.000 1.296 65 A HN 0.538 nan 8.150 nan 0.000 0.405 66 Q N 0.051 119.825 119.800 -0.044 0.000 2.360 66 Q HA 0.191 4.559 4.340 0.046 0.000 0.202 66 Q C -0.241 175.737 176.000 -0.036 0.000 0.915 66 Q CA 0.285 56.065 55.803 -0.039 0.000 0.943 66 Q CB 0.261 28.964 28.738 -0.057 0.000 1.064 66 Q HN 0.630 nan 8.270 nan 0.000 0.511 67 N N -1.086 117.593 118.700 -0.035 0.000 3.521 67 N HA 0.213 4.980 4.740 0.046 0.000 0.228 67 N C -1.778 173.709 175.510 -0.039 0.000 1.328 67 N CA -0.475 52.555 53.050 -0.035 0.000 0.907 67 N CB 1.378 39.831 38.487 -0.057 0.000 1.487 67 N HN -0.095 nan 8.380 nan 0.000 0.503 68 V N -1.296 118.597 119.914 -0.036 0.000 3.155 68 V HA 0.776 4.923 4.120 0.046 0.000 0.313 68 V C -0.683 175.385 176.094 -0.044 0.000 1.162 68 V CA -0.759 61.515 62.300 -0.043 0.000 1.048 68 V CB 1.957 33.752 31.823 -0.047 0.000 1.092 68 V HN 0.634 nan 8.190 nan 0.000 0.447 69 D N -0.473 119.894 120.400 -0.055 0.000 2.553 69 D HA 0.517 5.185 4.640 0.046 0.000 0.249 69 D C 0.716 176.962 176.300 -0.089 0.000 1.062 69 D CA -0.603 53.356 54.000 -0.068 0.000 1.085 69 D CB 2.260 43.013 40.800 -0.077 0.000 1.350 69 D HN 0.444 nan 8.370 nan 0.000 0.575 70 L N 0.304 121.456 121.223 -0.119 0.000 2.610 70 L HA 0.073 4.440 4.340 0.046 0.000 0.232 70 L C 0.256 177.011 176.870 -0.191 0.000 1.149 70 L CA 0.661 55.420 54.840 -0.135 0.000 0.872 70 L CB -0.294 41.688 42.059 -0.127 0.000 0.992 70 L HN 0.071 nan 8.230 nan 0.000 0.447 71 N N -0.466 118.085 118.700 -0.249 0.000 2.335 71 N HA 0.335 5.103 4.740 0.046 0.000 0.304 71 N C 0.560 176.000 175.510 -0.116 0.000 1.135 71 N CA -0.462 52.419 53.050 -0.282 0.000 0.817 71 N CB 2.492 40.594 38.487 -0.641 0.000 1.294 71 N HN -0.090 nan 8.380 nan 0.000 0.497 72 L N -0.169 121.027 121.223 -0.046 0.000 2.357 72 L HA 0.170 4.537 4.340 0.046 0.000 0.211 72 L C 0.665 177.565 176.870 0.050 0.000 1.075 72 L CA 0.514 55.352 54.840 -0.003 0.000 0.830 72 L CB -0.053 42.004 42.059 -0.004 0.000 0.996 72 L HN 0.522 nan 8.230 nan 0.000 0.467 73 S N -1.268 114.504 115.700 0.121 0.000 2.570 73 S HA 0.859 5.357 4.470 0.046 0.000 0.270 73 S C -0.405 174.357 174.600 0.269 0.000 1.149 73 S CA -0.192 58.097 58.200 0.149 0.000 0.837 73 S CB 2.369 65.619 63.200 0.083 0.000 1.124 73 S HN 0.344 nan 8.310 nan 0.000 0.465 74 G N 0.253 109.146 108.800 0.155 0.000 2.270 74 G HA2 0.489 4.476 3.960 0.046 0.000 0.268 74 G HA3 0.489 4.476 3.960 0.046 0.000 0.268 74 G C -0.186 174.558 174.900 -0.259 0.000 1.312 74 G CA -0.176 44.906 45.100 -0.030 0.000 1.050 74 G HN 1.862 nan 8.290 nan 0.000 0.474 75 A N -0.164 122.210 122.820 -0.742 0.000 3.033 75 A HA 0.654 5.001 4.320 0.046 0.000 0.250 75 A C -0.454 176.633 177.584 -0.827 0.000 1.633 75 A CA 0.165 51.801 52.037 -0.669 0.000 1.290 75 A CB -1.163 17.497 19.000 -0.566 0.000 1.048 75 A HN 0.972 nan 8.150 nan 0.000 0.648 76 F N -0.045 119.902 119.950 -0.005 0.000 2.552 76 F HA 0.268 4.823 4.527 0.046 0.000 0.369 76 F C 0.490 176.286 175.800 -0.006 0.000 1.112 76 F CA -0.688 57.309 58.000 -0.004 0.000 1.129 76 F CB 0.904 39.901 39.000 -0.005 0.000 1.360 76 F HN -0.005 nan 8.300 nan 0.000 0.473 77 T N 1.354 115.963 114.554 0.092 0.000 2.901 77 T HA 0.406 4.784 4.350 0.046 0.000 0.301 77 T C 1.060 175.805 174.700 0.076 0.000 1.012 77 T CA 0.727 62.862 62.100 0.059 0.000 1.135 77 T CB 0.869 69.751 68.868 0.023 0.000 0.936 77 T HN 1.021 nan 8.240 nan 0.000 0.539 78 G N 2.640 111.471 108.800 0.053 0.000 2.160 78 G HA2 -0.205 3.783 3.960 0.046 0.000 0.251 78 G HA3 -0.205 3.783 3.960 0.046 0.000 0.251 78 G C -0.076 174.846 174.900 0.036 0.000 1.008 78 G CA -0.113 45.008 45.100 0.036 0.000 0.724 78 G HN 0.718 nan 8.290 nan 0.000 0.514 79 E N -0.095 120.138 120.200 0.055 0.000 2.250 79 E HA 0.524 4.901 4.350 0.046 0.000 0.269 79 E C -0.246 176.360 176.600 0.009 0.000 1.018 79 E CA -0.324 56.096 56.400 0.033 0.000 0.873 79 E CB 1.004 30.740 29.700 0.059 0.000 1.134 79 E HN 0.123 nan 8.360 nan 0.000 0.403 80 T N 1.166 115.710 114.554 -0.016 0.000 2.758 80 T HA 0.193 4.570 4.350 0.046 0.000 0.285 80 T C -0.189 174.493 174.700 -0.030 0.000 0.981 80 T CA -0.431 61.654 62.100 -0.023 0.000 0.965 80 T CB 1.253 70.100 68.868 -0.035 0.000 0.927 80 T HN 0.275 nan 8.240 nan 0.000 0.448 81 S N 1.941 117.628 115.700 -0.020 0.000 2.525 81 S HA 0.540 5.038 4.470 0.046 0.000 0.278 81 S C 1.482 176.061 174.600 -0.035 0.000 1.234 81 S CA -0.438 57.746 58.200 -0.026 0.000 1.058 81 S CB 0.777 63.974 63.200 -0.005 0.000 0.983 81 S HN 0.779 nan 8.310 nan 0.000 0.495 82 A N 4.762 127.556 122.820 -0.044 0.000 1.930 82 A HA 0.160 4.507 4.320 0.046 0.000 0.217 82 A C 2.320 179.876 177.584 -0.046 0.000 1.175 82 A CA 1.672 53.677 52.037 -0.052 0.000 0.627 82 A CB -1.344 17.619 19.000 -0.062 0.000 0.815 82 A HN 1.224 nan 8.150 nan 0.000 0.443 83 A N -0.706 122.093 122.820 -0.036 0.000 1.933 83 A HA -0.115 4.232 4.320 0.046 0.000 0.218 83 A C 2.248 179.816 177.584 -0.027 0.000 1.175 83 A CA 1.777 53.796 52.037 -0.030 0.000 0.628 83 A CB -0.488 18.500 19.000 -0.019 0.000 0.814 83 A HN 0.527 nan 8.150 nan 0.000 0.444 84 M N -0.843 118.743 119.600 -0.023 0.000 2.156 84 M HA -0.034 4.474 4.480 0.046 0.000 0.264 84 M C 2.079 178.362 176.300 -0.029 0.000 1.067 84 M CA 1.151 56.438 55.300 -0.021 0.000 1.131 84 M CB -0.353 32.237 32.600 -0.015 0.000 1.368 84 M HN 0.399 nan 8.290 nan 0.000 0.416 85 L N -0.229 120.972 121.223 -0.037 0.000 2.046 85 L HA -0.251 4.117 4.340 0.046 0.000 0.208 85 L C 2.501 179.345 176.870 -0.044 0.000 1.077 85 L CA 1.364 56.178 54.840 -0.042 0.000 0.747 85 L CB -0.640 41.389 42.059 -0.050 0.000 0.896 85 L HN 0.298 nan 8.230 nan 0.000 0.432 86 K N 0.276 120.647 120.400 -0.048 0.000 2.032 86 K HA -0.271 4.077 4.320 0.046 0.000 0.209 86 K C 1.791 178.369 176.600 -0.037 0.000 1.048 86 K CA 2.137 58.395 56.287 -0.050 0.000 0.927 86 K CB -0.084 32.385 32.500 -0.053 0.000 0.712 86 K HN 0.206 nan 8.250 nan 0.000 0.441 87 D N 0.165 120.547 120.400 -0.029 0.000 2.117 87 D HA -0.174 4.493 4.640 0.046 0.000 0.197 87 D C 1.705 177.993 176.300 -0.020 0.000 0.987 87 D CA 0.932 54.919 54.000 -0.022 0.000 0.829 87 D CB 0.017 40.806 40.800 -0.018 0.000 0.961 87 D HN 0.187 nan 8.370 nan 0.000 0.460 88 I N -0.451 120.105 120.570 -0.022 0.000 3.111 88 I HA 0.181 4.378 4.170 0.046 0.000 0.272 88 I C 1.193 177.299 176.117 -0.017 0.000 1.268 88 I CA 1.066 62.355 61.300 -0.019 0.000 1.467 88 I CB 0.091 38.077 38.000 -0.024 0.000 1.087 88 I HN 0.300 nan 8.210 nan 0.000 0.467 89 G N 0.411 109.199 108.800 -0.021 0.000 2.327 89 G HA2 0.130 4.118 3.960 0.046 0.000 0.159 89 G HA3 0.130 4.118 3.960 0.046 0.000 0.159 89 G C 0.008 174.897 174.900 -0.017 0.000 1.056 89 G CA -0.220 44.871 45.100 -0.015 0.000 0.751 89 G HN 0.701 nan 8.290 nan 0.000 0.488 90 A N -0.721 122.081 122.820 -0.031 0.000 2.342 90 A HA 0.874 5.222 4.320 0.046 0.000 0.323 90 A C 0.544 178.092 177.584 -0.059 0.000 1.125 90 A CA 0.157 52.177 52.037 -0.027 0.000 0.785 90 A CB 1.874 20.853 19.000 -0.036 0.000 1.221 90 A HN 0.486 nan 8.150 nan 0.000 0.463 91 Q N 0.766 120.524 119.800 -0.070 0.000 2.471 91 Q HA 0.216 4.583 4.340 0.046 0.000 0.241 91 Q C -1.022 174.735 176.000 -0.406 0.000 0.886 91 Q CA 1.135 56.785 55.803 -0.255 0.000 0.953 91 Q CB 0.139 28.692 28.738 -0.309 0.000 1.108 91 Q HN 0.726 nan 8.270 nan 0.000 0.575 92 Y N 1.299 121.574 120.300 -0.040 0.000 2.454 92 Y HA 0.370 4.947 4.550 0.046 0.000 0.345 92 Y C -0.413 175.461 175.900 -0.044 0.000 0.970 92 Y CA -0.785 57.293 58.100 -0.036 0.000 1.204 92 Y CB 0.711 39.166 38.460 -0.010 0.000 1.122 92 Y HN 0.010 nan 8.280 nan 0.000 0.514 93 I N 5.673 126.250 120.570 0.011 0.000 2.355 93 I HA 0.279 4.477 4.170 0.046 0.000 0.288 93 I C 0.085 176.215 176.117 0.022 0.000 0.999 93 I CA -1.369 59.928 61.300 -0.003 0.000 1.163 93 I CB 0.809 38.777 38.000 -0.055 0.000 1.316 93 I HN 0.502 nan 8.210 nan 0.000 0.454 94 I N 7.234 127.831 120.570 0.045 0.000 2.588 94 I HA 0.318 4.515 4.170 0.046 0.000 0.283 94 I C 0.235 176.390 176.117 0.063 0.000 1.119 94 I CA -0.140 61.204 61.300 0.073 0.000 1.419 94 I CB 0.501 38.552 38.000 0.085 0.000 1.394 94 I HN 0.460 nan 8.210 nan 0.000 0.562 95 I N 1.100 121.725 120.570 0.091 0.000 2.802 95 I HA 0.667 4.865 4.170 0.046 0.000 0.298 95 I C 0.546 176.732 176.117 0.114 0.000 1.176 95 I CA -0.939 60.413 61.300 0.088 0.000 1.025 95 I CB 1.993 40.048 38.000 0.092 0.000 1.243 95 I HN 0.755 nan 8.210 nan 0.000 0.424 96 G N 2.171 111.034 108.800 0.104 0.000 2.143 96 G HA2 -0.262 3.726 3.960 0.046 0.000 0.248 96 G HA3 -0.262 3.726 3.960 0.046 0.000 0.248 96 G C 0.321 175.282 174.900 0.101 0.000 0.991 96 G CA 0.584 45.742 45.100 0.097 0.000 0.689 96 G HN 1.120 nan 8.290 nan 0.000 0.522 97 H N 1.367 120.448 119.070 0.019 0.000 2.871 97 H HA 0.300 4.884 4.556 0.046 0.000 0.355 97 H C 2.058 177.372 175.328 -0.024 0.000 1.092 97 H CA 1.066 57.113 56.048 -0.002 0.000 1.420 97 H CB 1.008 30.774 29.762 0.008 0.000 1.400 97 H HN 0.373 nan 8.280 nan 0.000 0.604 98 S N 3.261 118.855 115.700 -0.177 0.000 2.374 98 S HA -0.229 4.269 4.470 0.046 0.000 0.227 98 S C 1.554 176.130 174.600 -0.039 0.000 1.037 98 S CA 1.610 59.751 58.200 -0.099 0.000 1.024 98 S CB -0.355 62.733 63.200 -0.187 0.000 0.861 98 S HN 0.804 nan 8.310 nan 0.000 0.456 99 E N 0.853 121.136 120.200 0.140 0.000 2.284 99 E HA -0.144 4.234 4.350 0.046 0.000 0.200 99 E C 2.415 179.122 176.600 0.178 0.000 1.008 99 E CA 1.134 57.542 56.400 0.012 0.000 0.829 99 E CB -0.115 29.735 29.700 0.249 0.000 0.744 99 E HN 0.561 nan 8.360 nan 0.000 0.491 100 R N -0.216 120.404 120.500 0.200 0.000 2.123 100 R HA 0.152 4.520 4.340 0.046 0.000 0.209 100 R C 2.244 178.649 176.300 0.175 0.000 1.078 100 R CA 0.086 56.328 56.100 0.238 0.000 1.028 100 R CB 0.036 30.406 30.300 0.116 0.000 0.939 100 R HN 0.030 nan 8.270 nan 0.000 0.463 101 R N 0.250 120.804 120.500 0.090 0.000 2.105 101 R HA -0.122 4.246 4.340 0.046 0.000 0.239 101 R C 2.232 178.540 176.300 0.012 0.000 1.135 101 R CA 2.236 58.363 56.100 0.045 0.000 0.967 101 R CB -0.220 30.088 30.300 0.014 0.000 0.861 101 R HN 0.351 nan 8.270 nan 0.000 0.442 102 T N -2.466 112.049 114.554 -0.064 0.000 2.990 102 T HA -0.018 4.360 4.350 0.046 0.000 0.237 102 T C 1.770 176.461 174.700 -0.015 0.000 1.009 102 T CA 0.263 62.304 62.100 -0.098 0.000 1.195 102 T CB -0.632 68.086 68.868 -0.250 0.000 0.885 102 T HN 0.039 nan 8.240 nan 0.000 0.424 103 Y N 1.738 122.047 120.300 0.015 0.000 2.274 103 Y HA 0.053 4.631 4.550 0.046 0.000 0.290 103 Y C 2.416 178.140 175.900 -0.294 0.000 1.145 103 Y CA 0.566 58.589 58.100 -0.128 0.000 1.203 103 Y CB -0.791 37.583 38.460 -0.143 0.000 0.984 103 Y HN 0.511 nan 8.280 nan 0.000 0.533 104 H N -0.090 119.079 119.070 0.166 0.000 2.542 104 H HA 0.142 4.725 4.556 0.046 0.000 0.283 104 H C 0.233 175.603 175.328 0.070 0.000 1.059 104 H CA -0.095 56.019 56.048 0.110 0.000 1.162 104 H CB 0.484 30.303 29.762 0.095 0.000 1.539 104 H HN -0.013 nan 8.280 nan 0.000 0.543 105 K N 1.397 121.867 120.400 0.116 0.000 3.071 105 K HA -0.221 4.127 4.320 0.046 0.000 0.262 105 K C 0.044 176.691 176.600 0.080 0.000 0.977 105 K CA 0.471 56.804 56.287 0.077 0.000 0.721 105 K CB -1.549 30.984 32.500 0.056 0.000 1.293 105 K HN 0.633 nan 8.250 nan 0.000 0.475 106 E N 1.042 121.299 120.200 0.095 0.000 2.316 106 E HA 0.165 4.543 4.350 0.046 0.000 0.275 106 E C 0.153 176.785 176.600 0.054 0.000 1.029 106 E CA -0.120 56.326 56.400 0.077 0.000 0.871 106 E CB 0.700 30.452 29.700 0.087 0.000 1.022 106 E HN 0.347 nan 8.360 nan 0.000 0.418 107 S N 3.022 118.747 115.700 0.042 0.000 2.638 107 S HA 0.190 4.687 4.470 0.046 0.000 0.298 107 S C 0.641 175.259 174.600 0.030 0.000 1.111 107 S CA -0.784 57.437 58.200 0.034 0.000 1.027 107 S CB 1.543 64.760 63.200 0.028 0.000 1.064 107 S HN 0.563 nan 8.310 nan 0.000 0.525 108 D N 1.395 121.812 120.400 0.027 0.000 2.158 108 D HA -0.139 4.528 4.640 0.046 0.000 0.197 108 D C 1.470 177.777 176.300 0.011 0.000 0.995 108 D CA 1.773 55.786 54.000 0.022 0.000 0.846 108 D CB -0.090 40.722 40.800 0.021 0.000 0.941 108 D HN 0.745 nan 8.370 nan 0.000 0.456 109 E N 0.370 120.576 120.200 0.010 0.000 2.150 109 E HA -0.117 4.261 4.350 0.046 0.000 0.193 109 E C 1.916 178.518 176.600 0.003 0.000 0.985 109 E CA 0.198 56.600 56.400 0.002 0.000 0.814 109 E CB -0.155 29.548 29.700 0.005 0.000 0.752 109 E HN 0.178 nan 8.360 nan 0.000 0.466 110 L N 0.254 121.483 121.223 0.011 0.000 2.068 110 L HA 0.032 4.400 4.340 0.046 0.000 0.204 110 L C 1.939 178.822 176.870 0.021 0.000 1.076 110 L CA 1.433 56.280 54.840 0.013 0.000 0.753 110 L CB -0.247 41.822 42.059 0.018 0.000 0.910 110 L HN 0.094 nan 8.230 nan 0.000 0.439 111 I N -0.175 120.415 120.570 0.032 0.000 2.454 111 I HA -0.263 3.935 4.170 0.046 0.000 0.254 111 I C 2.466 178.620 176.117 0.062 0.000 1.156 111 I CA 1.088 62.420 61.300 0.054 0.000 1.433 111 I CB -0.395 37.640 38.000 0.057 0.000 1.082 111 I HN 0.397 nan 8.210 nan 0.000 0.432 112 A N 0.318 123.145 122.820 0.012 0.000 1.897 112 A HA -0.182 4.166 4.320 0.046 0.000 0.215 112 A C 2.290 179.884 177.584 0.016 0.000 1.181 112 A CA 1.327 53.341 52.037 -0.038 0.000 0.620 112 A CB -0.339 18.616 19.000 -0.075 0.000 0.821 112 A HN 0.231 nan 8.150 nan 0.000 0.443 113 K N -0.373 120.035 120.400 0.014 0.000 2.147 113 K HA -0.114 4.234 4.320 0.046 0.000 0.205 113 K C 1.981 178.600 176.600 0.031 0.000 1.049 113 K CA 1.584 57.880 56.287 0.014 0.000 0.936 113 K CB -0.085 32.412 32.500 -0.004 0.000 0.722 113 K HN 0.316 nan 8.250 nan 0.000 0.446 114 K N -0.444 119.982 120.400 0.044 0.000 2.211 114 K HA -0.102 4.245 4.320 0.046 0.000 0.203 114 K C 1.600 178.253 176.600 0.089 0.000 1.050 114 K CA 0.913 57.225 56.287 0.042 0.000 0.945 114 K CB -0.072 32.451 32.500 0.039 0.000 0.732 114 K HN 0.070 nan 8.250 nan 0.000 0.451 115 F N 0.521 120.433 119.950 -0.063 0.000 2.187 115 F HA 0.006 4.562 4.527 0.047 0.000 0.295 115 F C 1.922 177.661 175.800 -0.102 0.000 1.091 115 F CA 0.987 58.934 58.000 -0.089 0.000 1.308 115 F CB -0.378 38.556 39.000 -0.110 0.000 1.030 115 F HN -0.015 nan 8.300 nan 0.000 0.487 116 A N 0.044 123.011 122.820 0.244 0.000 1.865 116 A HA -0.158 4.190 4.320 0.046 0.000 0.217 116 A C 2.327 179.925 177.584 0.023 0.000 1.191 116 A CA 2.130 54.239 52.037 0.120 0.000 0.623 116 A CB -1.446 17.589 19.000 0.058 0.000 0.826 116 A HN 0.245 nan 8.150 nan 0.000 0.444 117 V N 0.155 120.071 119.914 0.004 0.000 2.282 117 V HA -0.309 3.839 4.120 0.046 0.000 0.249 117 V C 2.614 178.670 176.094 -0.064 0.000 1.057 117 V CA 2.194 64.475 62.300 -0.032 0.000 1.032 117 V CB -0.773 31.029 31.823 -0.036 0.000 0.645 117 V HN 0.577 nan 8.190 nan 0.000 0.447 118 L N -0.868 120.298 121.223 -0.095 0.000 2.017 118 L HA -0.167 4.201 4.340 0.046 0.000 0.208 118 L C 2.748 179.511 176.870 -0.179 0.000 1.073 118 L CA 1.512 56.260 54.840 -0.153 0.000 0.745 118 L CB -0.671 41.254 42.059 -0.223 0.000 0.894 118 L HN 0.232 nan 8.230 nan 0.000 0.432 119 K N 0.015 120.289 120.400 -0.210 0.000 1.985 119 K HA -0.225 4.122 4.320 0.046 0.000 0.210 119 K C 1.985 178.516 176.600 -0.114 0.000 1.047 119 K CA 1.318 57.487 56.287 -0.196 0.000 0.932 119 K CB -0.489 31.903 32.500 -0.181 0.000 0.716 119 K HN 0.268 nan 8.250 nan 0.000 0.439 120 E N 0.977 121.132 120.200 -0.075 0.000 2.171 120 E HA -0.225 4.153 4.350 0.046 0.000 0.197 120 E C 1.508 178.072 176.600 -0.060 0.000 0.997 120 E CA 1.247 57.615 56.400 -0.054 0.000 0.810 120 E CB 0.231 29.909 29.700 -0.037 0.000 0.738 120 E HN 0.213 nan 8.360 nan 0.000 0.467 121 Q N -0.835 118.921 119.800 -0.073 0.000 2.451 121 Q HA 0.049 4.417 4.340 0.046 0.000 0.206 121 Q C 0.935 176.885 176.000 -0.084 0.000 0.947 121 Q CA 0.861 56.621 55.803 -0.071 0.000 0.937 121 Q CB 0.547 29.241 28.738 -0.073 0.000 1.025 121 Q HN 0.463 nan 8.270 nan 0.000 0.511 122 G N 1.001 109.740 108.800 -0.102 0.000 2.204 122 G HA2 -0.232 3.755 3.960 0.046 0.000 0.244 122 G HA3 -0.232 3.755 3.960 0.046 0.000 0.244 122 G C -0.212 174.600 174.900 -0.147 0.000 1.062 122 G CA 0.036 45.069 45.100 -0.113 0.000 0.798 122 G HN 0.226 nan 8.290 nan 0.000 0.496 123 L N -0.416 120.701 121.223 -0.177 0.000 2.332 123 L HA 0.675 5.042 4.340 0.046 0.000 0.269 123 L C 0.569 177.271 176.870 -0.280 0.000 1.016 123 L CA -0.979 53.730 54.840 -0.219 0.000 0.809 123 L CB 1.908 43.858 42.059 -0.181 0.000 1.280 123 L HN 0.103 nan 8.230 nan 0.000 0.447 124 T N 2.690 117.028 114.554 -0.359 0.000 2.762 124 T HA 0.271 4.649 4.350 0.046 0.000 0.303 124 T C -2.467 172.068 174.700 -0.275 0.000 0.977 124 T CA -1.173 60.710 62.100 -0.361 0.000 0.961 124 T CB 0.627 69.174 68.868 -0.535 0.000 0.944 124 T HN 0.284 nan 8.240 nan 0.000 0.481 125 P HA 0.154 nan 4.420 nan 0.000 0.271 125 P C -0.614 176.636 177.300 -0.084 0.000 1.220 125 P CA -0.286 62.636 63.100 -0.297 0.000 0.768 125 P CB 0.753 32.019 31.700 -0.723 0.000 0.848 126 V N 5.768 125.706 119.914 0.041 0.000 2.239 126 V HA 0.137 4.285 4.120 0.046 0.000 0.267 126 V C 0.738 176.916 176.094 0.141 0.000 1.056 126 V CA -0.557 61.817 62.300 0.124 0.000 0.830 126 V CB 0.682 32.598 31.823 0.154 0.000 1.090 126 V HN 0.529 nan 8.190 nan 0.000 0.459 127 L N 4.711 126.055 121.223 0.201 0.000 2.515 127 L HA 0.233 4.601 4.340 0.046 0.000 0.281 127 L C 0.216 177.185 176.870 0.164 0.000 1.131 127 L CA -0.050 54.930 54.840 0.234 0.000 0.905 127 L CB 0.110 42.392 42.059 0.372 0.000 1.246 127 L HN 0.624 nan 8.230 nan 0.000 0.463 128 C N 6.117 125.483 119.300 0.110 0.000 2.653 128 C HA 0.282 4.769 4.460 0.046 0.000 0.421 128 C C 0.705 175.720 174.990 0.042 0.000 1.334 128 C CA -0.565 58.476 59.018 0.038 0.000 1.885 128 C CB -0.933 26.787 27.740 -0.032 0.000 2.645 128 C HN 0.727 nan 8.230 nan 0.000 0.601 129 I N 0.874 121.466 120.570 0.036 0.000 3.145 129 I HA 1.051 5.249 4.170 0.046 0.000 0.313 129 I C 0.101 176.233 176.117 0.025 0.000 1.122 129 I CA -0.545 60.798 61.300 0.071 0.000 0.987 129 I CB 2.192 40.283 38.000 0.153 0.000 1.236 129 I HN 0.766 nan 8.210 nan 0.000 0.453 130 G N 1.522 110.363 108.800 0.068 0.000 2.321 130 G HA2 0.445 4.432 3.960 0.046 0.000 0.298 130 G HA3 0.445 4.432 3.960 0.046 0.000 0.298 130 G C -2.142 172.794 174.900 0.060 0.000 1.385 130 G CA -0.494 44.612 45.100 0.009 0.000 0.856 130 G HN 1.006 nan 8.290 nan 0.000 0.584 131 E N -0.737 119.506 120.200 0.072 0.000 2.392 131 E HA 0.745 5.123 4.350 0.046 0.000 0.269 131 E C 0.038 176.711 176.600 0.121 0.000 0.924 131 E CA -0.303 56.168 56.400 0.119 0.000 0.784 131 E CB 1.276 31.093 29.700 0.196 0.000 1.292 131 E HN 0.961 nan 8.360 nan 0.000 0.447 132 T N -2.102 112.541 114.554 0.147 0.000 2.849 132 T HA 0.249 4.627 4.350 0.046 0.000 0.276 132 T C 1.085 175.991 174.700 0.342 0.000 0.971 132 T CA -0.265 61.950 62.100 0.192 0.000 0.949 132 T CB 1.313 70.244 68.868 0.105 0.000 1.093 132 T HN 0.611 nan 8.240 nan 0.000 0.545 133 E N 0.243 120.643 120.200 0.334 0.000 2.058 133 E HA -0.171 4.207 4.350 0.046 0.000 0.194 133 E C 2.409 179.045 176.600 0.060 0.000 0.997 133 E CA 1.228 57.728 56.400 0.166 0.000 0.801 133 E CB -0.571 29.173 29.700 0.073 0.000 0.746 133 E HN 0.764 nan 8.360 nan 0.000 0.450 134 A N 1.312 124.171 122.820 0.064 0.000 1.892 134 A HA -0.283 4.065 4.320 0.046 0.000 0.218 134 A C 1.920 179.528 177.584 0.040 0.000 1.188 134 A CA 2.024 54.082 52.037 0.036 0.000 0.631 134 A CB -0.693 18.329 19.000 0.038 0.000 0.822 134 A HN 0.357 nan 8.150 nan 0.000 0.447 135 E N -0.637 119.605 120.200 0.070 0.000 2.204 135 E HA -0.182 4.196 4.350 0.046 0.000 0.195 135 E C 2.007 178.649 176.600 0.070 0.000 0.990 135 E CA 0.880 57.321 56.400 0.067 0.000 0.821 135 E CB -0.256 29.495 29.700 0.085 0.000 0.750 135 E HN 0.773 nan 8.360 nan 0.000 0.477 136 N N 0.696 119.456 118.700 0.100 0.000 2.062 136 N HA -0.177 4.590 4.740 0.046 0.000 0.191 136 N C 1.643 177.152 175.510 -0.003 0.000 1.042 136 N CA 0.880 53.978 53.050 0.081 0.000 0.845 136 N CB 0.225 38.758 38.487 0.077 0.000 1.024 136 N HN 0.042 nan 8.380 nan 0.000 0.424 137 E N 1.156 121.335 120.200 -0.036 0.000 2.049 137 E HA -0.180 4.198 4.350 0.046 0.000 0.198 137 E C 1.940 178.524 176.600 -0.027 0.000 1.007 137 E CA 1.224 57.595 56.400 -0.048 0.000 0.809 137 E CB -0.731 28.940 29.700 -0.048 0.000 0.749 137 E HN 0.501 nan 8.360 nan 0.000 0.450 138 A N -0.015 122.797 122.820 -0.013 0.000 2.131 138 A HA 0.034 4.381 4.320 0.046 0.000 0.220 138 A C 1.811 179.384 177.584 -0.017 0.000 1.158 138 A CA 1.857 53.887 52.037 -0.012 0.000 0.665 138 A CB -0.464 18.533 19.000 -0.004 0.000 0.795 138 A HN 0.401 nan 8.150 nan 0.000 0.460 139 G N -1.729 107.061 108.800 -0.016 0.000 2.134 139 G HA2 -0.188 3.800 3.960 0.046 0.000 0.209 139 G HA3 -0.188 3.800 3.960 0.046 0.000 0.209 139 G C 0.665 175.541 174.900 -0.040 0.000 0.993 139 G CA 0.474 45.557 45.100 -0.029 0.000 0.669 139 G HN 0.318 nan 8.290 nan 0.000 0.519 140 K N 0.522 120.912 120.400 -0.017 0.000 2.459 140 K HA 0.109 4.456 4.320 0.046 0.000 0.193 140 K C 2.354 178.938 176.600 -0.026 0.000 1.030 140 K CA 1.016 57.289 56.287 -0.022 0.000 1.026 140 K CB -0.596 31.905 32.500 0.001 0.000 0.809 140 K HN 0.436 nan 8.250 nan 0.000 0.504 141 T N 1.991 116.543 114.554 -0.002 0.000 2.668 141 T HA -0.227 4.151 4.350 0.046 0.000 0.265 141 T C 1.520 176.156 174.700 -0.107 0.000 1.041 141 T CA 1.753 63.861 62.100 0.014 0.000 1.160 141 T CB -0.047 68.844 68.868 0.039 0.000 0.857 141 T HN 0.318 nan 8.240 nan 0.000 0.455 142 E N 0.709 120.739 120.200 -0.283 0.000 2.015 142 E HA -0.126 4.252 4.350 0.046 0.000 0.191 142 E C 2.325 178.754 176.600 -0.286 0.000 0.991 142 E CA 0.994 57.026 56.400 -0.614 0.000 0.802 142 E CB -0.402 28.892 29.700 -0.676 0.000 0.759 142 E HN 0.660 nan 8.360 nan 0.000 0.447 143 E N 0.950 121.056 120.200 -0.156 0.000 2.038 143 E HA -0.158 4.220 4.350 0.046 0.000 0.195 143 E C 2.275 178.873 176.600 -0.004 0.000 1.000 143 E CA 1.380 57.745 56.400 -0.059 0.000 0.803 143 E CB 0.139 29.810 29.700 -0.049 0.000 0.750 143 E HN -0.018 nan 8.360 nan 0.000 0.448 144 V N 0.933 120.853 119.914 0.010 0.000 2.231 144 V HA -0.400 3.748 4.120 0.046 0.000 0.248 144 V C 2.664 178.805 176.094 0.079 0.000 1.054 144 V CA 2.027 64.355 62.300 0.047 0.000 1.015 144 V CB -0.777 31.083 31.823 0.062 0.000 0.638 144 V HN 0.532 nan 8.190 nan 0.000 0.444 145 C N 0.115 119.482 119.300 0.111 0.000 2.432 145 C HA -0.044 4.444 4.460 0.046 0.000 0.277 145 C C 3.133 178.225 174.990 0.170 0.000 1.249 145 C CA 0.656 59.779 59.018 0.175 0.000 1.725 145 C CB -1.428 26.462 27.740 0.250 0.000 2.028 145 C HN 0.659 nan 8.230 nan 0.000 0.477 146 A N 0.468 123.391 122.820 0.171 0.000 1.940 146 A HA -0.234 4.114 4.320 0.046 0.000 0.219 146 A C 2.213 179.853 177.584 0.093 0.000 1.176 146 A CA 1.948 53.996 52.037 0.019 0.000 0.631 146 A CB -0.642 18.281 19.000 -0.129 0.000 0.814 146 A HN 0.677 nan 8.150 nan 0.000 0.446 147 R N -0.380 120.166 120.500 0.077 0.000 2.096 147 R HA -0.225 4.142 4.340 0.046 0.000 0.229 147 R C 2.411 178.757 176.300 0.077 0.000 1.134 147 R CA 2.161 58.304 56.100 0.071 0.000 0.917 147 R CB -0.496 29.835 30.300 0.052 0.000 0.832 147 R HN 0.665 nan 8.270 nan 0.000 0.430 148 Q N -0.058 119.788 119.800 0.078 0.000 2.152 148 Q HA -0.204 4.164 4.340 0.046 0.000 0.206 148 Q C 2.217 178.268 176.000 0.085 0.000 0.985 148 Q CA 2.019 57.867 55.803 0.075 0.000 0.863 148 Q CB -0.191 28.597 28.738 0.083 0.000 0.904 148 Q HN 0.501 nan 8.270 nan 0.000 0.422 149 I N 0.619 121.256 120.570 0.111 0.000 2.353 149 I HA -0.220 3.978 4.170 0.046 0.000 0.248 149 I C 1.527 177.715 176.117 0.118 0.000 1.119 149 I CA 0.815 62.189 61.300 0.124 0.000 1.417 149 I CB -0.131 37.928 38.000 0.099 0.000 1.078 149 I HN 0.115 nan 8.210 nan 0.000 0.421 150 D N 1.076 121.550 120.400 0.123 0.000 2.264 150 D HA -0.087 4.581 4.640 0.046 0.000 0.208 150 D C 2.255 178.580 176.300 0.041 0.000 0.966 150 D CA 1.139 55.196 54.000 0.096 0.000 0.864 150 D CB 0.020 40.896 40.800 0.126 0.000 0.933 150 D HN 0.312 nan 8.370 nan 0.000 0.499 151 A N 0.489 123.324 122.820 0.026 0.000 1.948 151 A HA -0.175 4.173 4.320 0.046 0.000 0.220 151 A C 2.454 179.995 177.584 -0.071 0.000 1.177 151 A CA 1.410 53.439 52.037 -0.014 0.000 0.636 151 A CB -0.482 18.510 19.000 -0.014 0.000 0.815 151 A HN 0.185 nan 8.150 nan 0.000 0.449 152 V N -1.173 118.669 119.914 -0.120 0.000 2.575 152 V HA -0.058 4.089 4.120 0.046 0.000 0.242 152 V C 2.321 178.338 176.094 -0.127 0.000 1.045 152 V CA 1.234 63.359 62.300 -0.292 0.000 1.065 152 V CB -0.451 30.931 31.823 -0.735 0.000 0.717 152 V HN 0.485 nan 8.190 nan 0.000 0.467 153 L N 0.377 121.634 121.223 0.056 0.000 2.083 153 L HA -0.128 4.239 4.340 0.046 0.000 0.209 153 L C 2.190 179.071 176.870 0.018 0.000 1.083 153 L CA 2.018 56.919 54.840 0.103 0.000 0.752 153 L CB -0.618 41.473 42.059 0.053 0.000 0.899 153 L HN 0.219 nan 8.230 nan 0.000 0.433 154 K N -1.974 118.428 120.400 0.002 0.000 2.361 154 K HA 0.010 4.358 4.320 0.046 0.000 0.196 154 K C 1.803 178.397 176.600 -0.011 0.000 1.039 154 K CA 1.061 57.347 56.287 -0.002 0.000 1.001 154 K CB 0.155 32.660 32.500 0.009 0.000 0.795 154 K HN 0.557 nan 8.250 nan 0.000 0.495 155 T N -1.893 112.645 114.554 -0.026 0.000 2.925 155 T HA -0.021 4.356 4.350 0.046 0.000 0.245 155 T C 1.797 176.477 174.700 -0.032 0.000 1.025 155 T CA 0.339 62.421 62.100 -0.030 0.000 1.149 155 T CB -0.021 68.822 68.868 -0.041 0.000 0.866 155 T HN 0.029 nan 8.240 nan 0.000 0.437 156 Q N 0.904 120.672 119.800 -0.054 0.000 2.384 156 Q HA 0.479 4.847 4.340 0.046 0.000 0.207 156 Q C 1.003 176.990 176.000 -0.023 0.000 0.904 156 Q CA 0.138 55.911 55.803 -0.051 0.000 0.933 156 Q CB 0.631 29.307 28.738 -0.103 0.000 1.077 156 Q HN 0.793 nan 8.270 nan 0.000 0.522 157 G N 0.441 109.241 108.800 -0.000 0.000 2.756 157 G HA2 -0.188 3.799 3.960 0.046 0.000 0.678 157 G HA3 -0.188 3.799 3.960 0.046 0.000 0.678 157 G C 0.367 175.329 174.900 0.102 0.000 1.349 157 G CA -0.473 44.646 45.100 0.032 0.000 0.847 157 G HN 0.220 nan 8.290 nan 0.000 0.548 158 A N -0.228 122.655 122.820 0.106 0.000 1.972 158 A HA 0.337 4.685 4.320 0.046 0.000 0.219 158 A C 2.942 180.669 177.584 0.239 0.000 1.169 158 A CA 3.072 55.217 52.037 0.179 0.000 0.635 158 A CB -0.826 18.209 19.000 0.058 0.000 0.810 158 A HN 2.509 nan 8.150 nan 0.000 0.446 159 A N 0.030 122.927 122.820 0.128 0.000 1.978 159 A HA 0.098 4.446 4.320 0.046 0.000 0.220 159 A C 2.405 180.045 177.584 0.094 0.000 1.170 159 A CA 1.941 54.036 52.037 0.096 0.000 0.636 159 A CB -0.888 18.141 19.000 0.049 0.000 0.810 159 A HN 1.114 nan 8.150 nan 0.000 0.448 160 A N -1.429 121.425 122.820 0.057 0.000 2.024 160 A HA -0.016 4.331 4.320 0.046 0.000 0.220 160 A C 1.693 179.231 177.584 -0.077 0.000 1.164 160 A CA 1.333 53.360 52.037 -0.018 0.000 0.643 160 A CB -0.700 18.184 19.000 -0.194 0.000 0.806 160 A HN 0.494 nan 8.150 nan 0.000 0.451 161 F N 0.201 120.262 119.950 0.184 0.000 2.780 161 F HA 0.114 4.669 4.527 0.046 0.000 0.299 161 F C 1.175 177.032 175.800 0.096 0.000 1.146 161 F CA 0.157 58.265 58.000 0.179 0.000 1.428 161 F CB 0.204 39.265 39.000 0.102 0.000 1.115 161 F HN 0.149 nan 8.300 nan 0.000 0.583 162 E N 0.765 121.077 120.200 0.186 0.000 2.366 162 E HA 0.159 4.537 4.350 0.046 0.000 0.266 162 E C 1.153 177.789 176.600 0.060 0.000 1.015 162 E CA 0.762 57.227 56.400 0.109 0.000 0.906 162 E CB 0.576 30.315 29.700 0.065 0.000 0.979 162 E HN 0.495 nan 8.360 nan 0.000 0.443 163 G N 2.951 111.786 108.800 0.059 0.000 2.153 163 G HA2 -0.264 3.723 3.960 0.046 0.000 0.252 163 G HA3 -0.264 3.723 3.960 0.046 0.000 0.252 163 G C 0.166 175.064 174.900 -0.003 0.000 0.994 163 G CA 0.380 45.491 45.100 0.018 0.000 0.698 163 G HN 0.779 nan 8.290 nan 0.000 0.521 164 A N -0.994 121.862 122.820 0.060 0.000 2.337 164 A HA 0.899 5.246 4.320 0.046 0.000 0.331 164 A C -0.059 177.621 177.584 0.161 0.000 1.137 164 A CA -0.262 51.797 52.037 0.036 0.000 0.807 164 A CB 2.098 21.144 19.000 0.078 0.000 1.250 164 A HN 1.120 nan 8.150 nan 0.000 0.468 165 V N 2.188 122.196 119.914 0.157 0.000 2.513 165 V HA 0.403 4.550 4.120 0.046 0.000 0.299 165 V C -0.273 175.957 176.094 0.226 0.000 1.035 165 V CA -0.277 62.138 62.300 0.192 0.000 0.889 165 V CB 1.447 33.383 31.823 0.189 0.000 0.988 165 V HN 0.698 nan 8.190 nan 0.000 0.440 166 I N 3.577 124.265 120.570 0.197 0.000 2.354 166 I HA 0.662 4.860 4.170 0.046 0.000 0.292 166 I C 0.224 176.408 176.117 0.111 0.000 0.989 166 I CA -0.501 60.905 61.300 0.177 0.000 1.188 166 I CB 1.759 39.832 38.000 0.121 0.000 1.342 166 I HN 0.690 nan 8.210 nan 0.000 0.457 167 A N 6.423 129.303 122.820 0.101 0.000 2.536 167 A HA 0.287 4.635 4.320 0.046 0.000 0.329 167 A C -0.832 176.773 177.584 0.035 0.000 1.321 167 A CA -0.437 51.640 52.037 0.067 0.000 0.804 167 A CB 0.111 19.145 19.000 0.057 0.000 1.126 167 A HN 0.636 nan 8.150 nan 0.000 0.480 168 Y N 2.907 123.157 120.300 -0.083 0.000 2.754 168 Y HA 0.293 4.870 4.550 0.046 0.000 0.349 168 Y C 0.174 176.004 175.900 -0.116 0.000 1.179 168 Y CA -0.005 58.059 58.100 -0.061 0.000 1.538 168 Y CB 0.268 38.698 38.460 -0.050 0.000 1.200 168 Y HN 0.694 nan 8.280 nan 0.000 0.522 169 E N 8.094 127.908 120.200 -0.642 0.000 2.183 169 E HA 0.343 4.721 4.350 0.046 0.000 0.250 169 E C -2.996 173.116 176.600 -0.813 0.000 0.901 169 E CA -2.632 53.312 56.400 -0.759 0.000 0.741 169 E CB 0.728 30.110 29.700 -0.529 0.000 1.182 169 E HN 0.353 nan 8.360 nan 0.000 0.425 170 P HA -0.129 nan 4.420 nan 0.000 0.260 170 P C 0.784 177.600 177.300 -0.807 0.000 1.185 170 P CA -0.019 62.525 63.100 -0.928 0.000 0.763 170 P CB 1.325 32.310 31.700 -1.192 0.000 0.776 171 V N 4.694 124.307 119.914 -0.502 0.000 2.407 171 V HA -0.192 3.955 4.120 0.046 0.000 0.248 171 V C 2.322 178.297 176.094 -0.198 0.000 1.055 171 V CA 1.929 64.059 62.300 -0.282 0.000 1.049 171 V CB -1.452 30.300 31.823 -0.119 0.000 0.662 171 V HN 0.700 nan 8.190 nan 0.000 0.455 172 W N 0.762 122.048 121.300 -0.022 0.000 2.468 172 W HA 0.052 4.740 4.660 0.047 0.000 0.262 172 W C 1.930 178.456 176.519 0.012 0.000 1.241 172 W CA 0.832 58.178 57.345 0.003 0.000 1.232 172 W CB -0.811 28.661 29.460 0.020 0.000 1.124 172 W HN 0.306 nan 8.180 nan 0.000 0.597 173 A N 1.124 123.724 122.820 -0.367 0.000 2.147 173 A HA 0.193 4.540 4.320 0.046 0.000 0.211 173 A C 1.014 178.509 177.584 -0.149 0.000 1.160 173 A CA -0.020 51.854 52.037 -0.272 0.000 0.781 173 A CB -0.532 18.103 19.000 -0.608 0.000 0.842 173 A HN 0.190 nan 8.150 nan 0.000 0.475 174 I N 0.166 120.636 120.570 -0.166 0.000 2.471 174 I HA 0.350 4.547 4.170 0.046 0.000 0.286 174 I C 1.612 177.721 176.117 -0.012 0.000 1.079 174 I CA 0.720 61.958 61.300 -0.103 0.000 1.398 174 I CB 0.543 38.475 38.000 -0.114 0.000 1.403 174 I HN 0.390 nan 8.210 nan 0.000 0.530 175 G N 4.074 112.879 108.800 0.007 0.000 2.205 175 G HA2 -0.394 3.594 3.960 0.046 0.000 0.269 175 G HA3 -0.394 3.594 3.960 0.046 0.000 0.269 175 G C 1.017 175.944 174.900 0.044 0.000 0.977 175 G CA 1.141 46.261 45.100 0.033 0.000 0.652 175 G HN 0.739 nan 8.290 nan 0.000 0.539 176 T N -3.028 111.560 114.554 0.056 0.000 2.978 176 T HA 0.386 4.764 4.350 0.046 0.000 0.262 176 T C 2.619 177.368 174.700 0.080 0.000 1.063 176 T CA 1.889 64.038 62.100 0.082 0.000 1.140 176 T CB 0.058 69.003 68.868 0.128 0.000 0.886 176 T HN 2.167 nan 8.240 nan 0.000 0.470 177 G N 1.373 110.219 108.800 0.077 0.000 2.234 177 G HA2 -0.256 3.731 3.960 0.046 0.000 0.235 177 G HA3 -0.256 3.731 3.960 0.046 0.000 0.235 177 G C 0.122 175.089 174.900 0.111 0.000 0.997 177 G CA 0.136 45.281 45.100 0.074 0.000 0.623 177 G HN 0.782 nan 8.290 nan 0.000 0.514 178 K N 2.131 122.630 120.400 0.164 0.000 2.219 178 K HA 0.509 4.857 4.320 0.046 0.000 0.280 178 K C 0.440 177.245 176.600 0.343 0.000 1.104 178 K CA 0.245 56.683 56.287 0.252 0.000 0.925 178 K CB 0.045 32.718 32.500 0.289 0.000 1.261 178 K HN 0.356 nan 8.250 nan 0.000 0.445 179 S N 1.930 117.798 115.700 0.281 0.000 2.632 179 S HA 0.444 4.942 4.470 0.046 0.000 0.271 179 S C 0.082 174.920 174.600 0.397 0.000 1.260 179 S CA -1.136 57.240 58.200 0.294 0.000 1.010 179 S CB 1.596 64.924 63.200 0.215 0.000 0.965 179 S HN 0.643 nan 8.310 nan 0.000 0.534 180 A N 2.148 125.174 122.820 0.344 0.000 2.498 180 A HA 0.473 4.820 4.320 0.046 0.000 0.239 180 A C 1.035 178.687 177.584 0.113 0.000 1.068 180 A CA -0.325 51.929 52.037 0.361 0.000 0.766 180 A CB -0.603 18.529 19.000 0.221 0.000 1.003 180 A HN 0.975 nan 8.150 nan 0.000 0.497 181 T N 0.464 115.095 114.554 0.127 0.000 2.802 181 T HA 0.299 4.677 4.350 0.046 0.000 0.305 181 T C -1.865 172.820 174.700 -0.025 0.000 1.053 181 T CA -0.837 61.288 62.100 0.041 0.000 1.058 181 T CB 0.297 69.192 68.868 0.045 0.000 0.988 181 T HN 0.373 nan 8.240 nan 0.000 0.539 182 P HA -0.007 nan 4.420 nan 0.000 0.219 182 P C 1.544 178.816 177.300 -0.048 0.000 1.146 182 P CA 1.275 64.333 63.100 -0.070 0.000 0.808 182 P CB -0.272 31.406 31.700 -0.037 0.000 0.779 183 A N -0.485 122.330 122.820 -0.009 0.000 1.898 183 A HA -0.232 4.116 4.320 0.046 0.000 0.216 183 A C 2.238 179.834 177.584 0.020 0.000 1.181 183 A CA 1.486 53.527 52.037 0.008 0.000 0.620 183 A CB -1.184 17.825 19.000 0.015 0.000 0.819 183 A HN 0.164 nan 8.150 nan 0.000 0.442 184 Q N -0.483 119.344 119.800 0.045 0.000 1.990 184 Q HA -0.060 4.308 4.340 0.046 0.000 0.200 184 Q C 2.501 178.552 176.000 0.085 0.000 0.980 184 Q CA 1.443 57.307 55.803 0.101 0.000 0.832 184 Q CB -0.452 28.407 28.738 0.203 0.000 0.897 184 Q HN 0.643 nan 8.270 nan 0.000 0.427 185 A N 1.088 123.920 122.820 0.020 0.000 1.884 185 A HA -0.348 4.000 4.320 0.046 0.000 0.219 185 A C 2.102 179.607 177.584 -0.131 0.000 1.197 185 A CA 2.149 54.150 52.037 -0.061 0.000 0.637 185 A CB -0.865 17.907 19.000 -0.380 0.000 0.827 185 A HN 0.367 nan 8.150 nan 0.000 0.450 186 Q N -0.150 119.569 119.800 -0.136 0.000 2.124 186 Q HA 0.011 4.378 4.340 0.046 0.000 0.202 186 Q C 1.938 177.945 176.000 0.012 0.000 0.977 186 Q CA 2.339 58.091 55.803 -0.085 0.000 0.850 186 Q CB -0.694 28.033 28.738 -0.019 0.000 0.901 186 Q HN 0.555 nan 8.270 nan 0.000 0.429 187 A N -0.423 122.409 122.820 0.020 0.000 1.898 187 A HA -0.069 4.278 4.320 0.046 0.000 0.216 187 A C 2.224 179.849 177.584 0.068 0.000 1.181 187 A CA 1.604 53.664 52.037 0.038 0.000 0.620 187 A CB -0.620 18.396 19.000 0.026 0.000 0.819 187 A HN 0.271 nan 8.150 nan 0.000 0.442 188 V N -0.614 119.322 119.914 0.036 0.000 2.407 188 V HA -0.209 3.938 4.120 0.046 0.000 0.245 188 V C 2.244 178.372 176.094 0.056 0.000 1.041 188 V CA 1.820 64.111 62.300 -0.015 0.000 1.040 188 V CB -1.227 30.357 31.823 -0.398 0.000 0.671 188 V HN 0.670 nan 8.190 nan 0.000 0.455 189 H N -0.006 119.007 119.070 -0.094 0.000 2.389 189 H HA -0.152 4.431 4.556 0.046 0.000 0.299 189 H C 2.386 177.694 175.328 -0.032 0.000 1.081 189 H CA 1.607 57.629 56.048 -0.044 0.000 1.345 189 H CB 0.253 30.018 29.762 0.006 0.000 1.393 189 H HN 0.239 nan 8.280 nan 0.000 0.520 190 K N 1.372 121.846 120.400 0.122 0.000 2.057 190 K HA -0.143 4.205 4.320 0.046 0.000 0.206 190 K C 1.997 178.619 176.600 0.037 0.000 1.050 190 K CA 0.996 57.318 56.287 0.058 0.000 0.935 190 K CB -0.740 31.790 32.500 0.050 0.000 0.715 190 K HN 0.126 nan 8.250 nan 0.000 0.439 191 F N 0.970 120.903 119.950 -0.027 0.000 2.095 191 F HA -0.142 4.413 4.527 0.046 0.000 0.298 191 F C 1.689 177.476 175.800 -0.022 0.000 1.104 191 F CA 1.684 59.661 58.000 -0.037 0.000 1.232 191 F CB -0.456 38.503 39.000 -0.068 0.000 0.987 191 F HN 0.018 nan 8.300 nan 0.000 0.475 192 I N 0.236 120.515 120.570 -0.485 0.000 2.127 192 I HA -0.321 3.877 4.170 0.046 0.000 0.241 192 I C 2.770 178.672 176.117 -0.358 0.000 1.075 192 I CA 1.815 62.825 61.300 -0.483 0.000 1.334 192 I CB -0.606 37.264 38.000 -0.217 0.000 1.040 192 I HN 0.100 nan 8.210 nan 0.000 0.405 193 R N 0.624 120.992 120.500 -0.220 0.000 2.092 193 R HA -0.175 4.192 4.340 0.046 0.000 0.231 193 R C 1.894 178.089 176.300 -0.175 0.000 1.119 193 R CA 1.567 57.566 56.100 -0.169 0.000 0.970 193 R CB -0.130 30.118 30.300 -0.086 0.000 0.864 193 R HN 0.347 nan 8.270 nan 0.000 0.440 194 D N -0.784 119.511 120.400 -0.174 0.000 2.117 194 D HA -0.180 4.488 4.640 0.046 0.000 0.197 194 D C 1.707 177.914 176.300 -0.154 0.000 0.987 194 D CA 1.249 55.171 54.000 -0.130 0.000 0.829 194 D CB -0.278 40.482 40.800 -0.067 0.000 0.961 194 D HN 0.317 nan 8.370 nan 0.000 0.460 195 H N 0.573 119.383 119.070 -0.433 0.000 2.353 195 H HA -0.009 4.574 4.556 0.046 0.000 0.300 195 H C 2.095 177.247 175.328 -0.292 0.000 1.090 195 H CA 1.226 57.026 56.048 -0.414 0.000 1.327 195 H CB -0.289 29.047 29.762 -0.709 0.000 1.383 195 H HN 0.125 nan 8.280 nan 0.000 0.508 196 I N -0.397 119.943 120.570 -0.383 0.000 2.333 196 I HA -0.126 4.071 4.170 0.046 0.000 0.246 196 I C 2.711 178.670 176.117 -0.264 0.000 1.106 196 I CA 0.819 61.874 61.300 -0.408 0.000 1.411 196 I CB -0.498 37.251 38.000 -0.419 0.000 1.082 196 I HN 0.314 nan 8.210 nan 0.000 0.420 197 A N 1.112 123.816 122.820 -0.194 0.000 1.986 197 A HA -0.260 4.088 4.320 0.046 0.000 0.220 197 A C 2.246 179.767 177.584 -0.105 0.000 1.171 197 A CA 1.784 53.746 52.037 -0.124 0.000 0.640 197 A CB -0.562 18.381 19.000 -0.096 0.000 0.811 197 A HN 0.365 nan 8.150 nan 0.000 0.451 198 K N -0.756 119.573 120.400 -0.119 0.000 2.362 198 K HA 0.000 4.348 4.320 0.046 0.000 0.200 198 K C 1.627 178.174 176.600 -0.090 0.000 1.046 198 K CA 1.111 57.348 56.287 -0.084 0.000 0.952 198 K CB -0.116 32.348 32.500 -0.061 0.000 0.753 198 K HN 0.396 nan 8.250 nan 0.000 0.466 199 V N 0.370 120.207 119.914 -0.129 0.000 2.391 199 V HA -0.033 4.114 4.120 0.046 0.000 0.237 199 V C 0.386 176.438 176.094 -0.070 0.000 1.046 199 V CA 0.855 63.094 62.300 -0.102 0.000 1.053 199 V CB 0.176 31.919 31.823 -0.132 0.000 0.704 199 V HN 0.248 nan 8.190 nan 0.000 0.475 200 D N -1.371 118.983 120.400 -0.077 0.000 2.736 200 D HA 0.473 5.140 4.640 0.046 0.000 0.243 200 D C 0.492 176.760 176.300 -0.054 0.000 1.304 200 D CA 0.299 54.271 54.000 -0.047 0.000 0.934 200 D CB 2.035 42.822 40.800 -0.022 0.000 1.382 200 D HN 0.108 nan 8.370 nan 0.000 0.571 201 A N 4.217 127.011 122.820 -0.044 0.000 1.930 201 A HA -0.165 4.183 4.320 0.046 0.000 0.217 201 A C 1.823 179.390 177.584 -0.029 0.000 1.175 201 A CA 1.102 53.114 52.037 -0.041 0.000 0.627 201 A CB -0.402 18.579 19.000 -0.032 0.000 0.815 201 A HN 0.728 nan 8.150 nan 0.000 0.443 202 N N -0.137 118.553 118.700 -0.017 0.000 2.120 202 N HA -0.111 4.657 4.740 0.046 0.000 0.188 202 N C 1.747 177.258 175.510 0.001 0.000 1.024 202 N CA 1.476 54.522 53.050 -0.006 0.000 0.852 202 N CB -0.146 38.340 38.487 -0.002 0.000 1.003 202 N HN 0.512 nan 8.380 nan 0.000 0.424 203 I N 1.104 121.676 120.570 0.002 0.000 2.353 203 I HA -0.161 4.036 4.170 0.046 0.000 0.248 203 I C 2.356 178.472 176.117 -0.001 0.000 1.119 203 I CA 0.726 62.039 61.300 0.022 0.000 1.417 203 I CB -0.151 37.877 38.000 0.048 0.000 1.078 203 I HN 0.119 nan 8.210 nan 0.000 0.421 204 A N 0.007 122.801 122.820 -0.044 0.000 2.070 204 A HA -0.182 4.166 4.320 0.046 0.000 0.220 204 A C 2.070 179.631 177.584 -0.038 0.000 1.159 204 A CA 1.391 53.384 52.037 -0.073 0.000 0.656 204 A CB -0.338 18.601 19.000 -0.102 0.000 0.800 204 A HN 0.323 nan 8.150 nan 0.000 0.453 205 E N -0.298 119.891 120.200 -0.018 0.000 2.285 205 E HA -0.125 4.253 4.350 0.046 0.000 0.194 205 E C 1.743 178.349 176.600 0.011 0.000 0.997 205 E CA 1.349 57.745 56.400 -0.006 0.000 0.845 205 E CB -0.138 29.560 29.700 -0.003 0.000 0.782 205 E HN 0.966 nan 8.360 nan 0.000 0.491 206 Q N -0.323 119.490 119.800 0.022 0.000 2.247 206 Q HA 0.162 4.529 4.340 0.046 0.000 0.204 206 Q C 0.396 176.433 176.000 0.062 0.000 0.872 206 Q CA -0.062 55.767 55.803 0.042 0.000 0.951 206 Q CB 0.189 28.954 28.738 0.045 0.000 1.099 206 Q HN -0.073 nan 8.270 nan 0.000 0.501 207 V N 2.143 122.089 119.914 0.052 0.000 2.465 207 V HA 0.349 4.497 4.120 0.046 0.000 0.279 207 V C -0.247 175.889 176.094 0.069 0.000 1.045 207 V CA -0.857 61.492 62.300 0.082 0.000 0.938 207 V CB 0.708 32.562 31.823 0.053 0.000 0.986 207 V HN 0.390 nan 8.190 nan 0.000 0.467 208 I N 7.715 128.344 120.570 0.098 0.000 2.441 208 I HA 0.298 4.496 4.170 0.046 0.000 0.287 208 I C -0.142 176.027 176.117 0.087 0.000 1.049 208 I CA 0.077 61.433 61.300 0.092 0.000 1.381 208 I CB 0.884 38.951 38.000 0.112 0.000 1.409 208 I HN 0.434 nan 8.210 nan 0.000 0.523 209 I N 6.737 127.350 120.570 0.072 0.000 2.437 209 I HA 0.249 4.447 4.170 0.046 0.000 0.279 209 I C -0.148 176.038 176.117 0.116 0.000 1.028 209 I CA -0.469 60.848 61.300 0.029 0.000 1.142 209 I CB 1.102 39.078 38.000 -0.041 0.000 1.266 209 I HN 0.590 nan 8.210 nan 0.000 0.461 210 Q N 3.924 123.801 119.800 0.128 0.000 2.260 210 Q HA 0.321 4.689 4.340 0.046 0.000 0.242 210 Q C -1.151 175.079 176.000 0.382 0.000 0.932 210 Q CA -0.504 55.429 55.803 0.217 0.000 0.891 210 Q CB 2.123 30.955 28.738 0.156 0.000 1.222 210 Q HN 0.478 nan 8.270 nan 0.000 0.453 211 Y N -0.040 120.504 120.300 0.407 0.000 2.342 211 Y HA 0.623 5.201 4.550 0.046 0.000 0.334 211 Y C -0.264 175.848 175.900 0.353 0.000 1.067 211 Y CA -0.484 57.901 58.100 0.476 0.000 1.128 211 Y CB 1.366 40.133 38.460 0.513 0.000 1.200 211 Y HN 0.603 nan 8.280 nan 0.000 0.464 212 G N 1.596 109.875 108.800 -0.869 0.000 2.612 212 G HA2 0.564 4.552 3.960 0.046 0.000 0.298 212 G HA3 0.564 4.552 3.960 0.046 0.000 0.298 212 G C -0.781 173.442 174.900 -1.128 0.000 1.336 212 G CA -0.712 43.955 45.100 -0.723 0.000 0.953 212 G HN 1.399 nan 8.290 nan 0.000 0.482 213 G N -0.372 108.068 108.800 -0.600 0.000 2.781 213 G HA2 0.381 4.369 3.960 0.046 0.000 0.468 213 G HA3 0.381 4.369 3.960 0.046 0.000 0.468 213 G C 0.266 175.117 174.900 -0.082 0.000 1.186 213 G CA 0.155 45.023 45.100 -0.388 0.000 1.220 213 G HN 1.772 nan 8.290 nan 0.000 0.564 214 S N -1.619 114.051 115.700 -0.051 0.000 3.477 214 S HA -0.172 4.326 4.470 0.046 0.000 0.371 214 S C 0.940 175.566 174.600 0.043 0.000 0.965 214 S CA 1.156 59.365 58.200 0.015 0.000 1.239 214 S CB -1.189 62.040 63.200 0.049 0.000 0.918 214 S HN 2.242 nan 8.310 nan 0.000 0.498 215 V N 1.476 121.393 119.914 0.005 0.000 2.785 215 V HA 0.814 4.962 4.120 0.046 0.000 0.300 215 V C -0.068 175.967 176.094 -0.099 0.000 1.062 215 V CA 0.103 62.365 62.300 -0.063 0.000 1.029 215 V CB 1.819 33.523 31.823 -0.198 0.000 1.024 215 V HN 0.765 nan 8.190 nan 0.000 0.477 216 N N 3.677 122.296 118.700 -0.135 0.000 3.020 216 N HA 0.566 5.334 4.740 0.046 0.000 0.248 216 N C 0.309 175.745 175.510 -0.123 0.000 1.480 216 N CA -0.188 52.805 53.050 -0.095 0.000 0.874 216 N CB 1.056 39.517 38.487 -0.044 0.000 1.433 216 N HN 0.816 nan 8.380 nan 0.000 0.530 217 A N 0.549 123.319 122.820 -0.084 0.000 1.903 217 A HA -0.180 4.167 4.320 0.046 0.000 0.219 217 A C 1.931 179.477 177.584 -0.064 0.000 1.191 217 A CA 2.642 54.632 52.037 -0.079 0.000 0.638 217 A CB -1.470 17.500 19.000 -0.050 0.000 0.823 217 A HN 0.686 nan 8.150 nan 0.000 0.451 218 S N 0.671 116.345 115.700 -0.044 0.000 2.383 218 S HA -0.178 4.319 4.470 0.046 0.000 0.229 218 S C 1.640 176.224 174.600 -0.026 0.000 1.030 218 S CA 1.612 59.796 58.200 -0.026 0.000 1.002 218 S CB -0.469 62.722 63.200 -0.015 0.000 0.829 218 S HN 0.965 nan 8.310 nan 0.000 0.467 219 N N 1.268 119.939 118.700 -0.048 0.000 2.282 219 N HA 0.304 5.072 4.740 0.046 0.000 0.185 219 N C 1.298 176.772 175.510 -0.060 0.000 1.099 219 N CA 0.721 53.750 53.050 -0.036 0.000 0.878 219 N CB -0.491 37.982 38.487 -0.023 0.000 0.993 219 N HN 0.225 nan 8.380 nan 0.000 0.481 220 A N 1.097 123.817 122.820 -0.168 0.000 1.892 220 A HA -0.046 4.301 4.320 0.046 0.000 0.218 220 A C 2.450 180.156 177.584 0.204 0.000 1.188 220 A CA 2.324 54.233 52.037 -0.214 0.000 0.631 220 A CB -1.366 17.472 19.000 -0.269 0.000 0.822 220 A HN 0.472 nan 8.150 nan 0.000 0.447 221 A N -0.340 122.549 122.820 0.115 0.000 1.851 221 A HA -0.208 4.139 4.320 0.046 0.000 0.216 221 A C 1.864 179.539 177.584 0.152 0.000 1.195 221 A CA 2.124 54.248 52.037 0.144 0.000 0.622 221 A CB -0.759 18.281 19.000 0.066 0.000 0.831 221 A HN 0.529 nan 8.150 nan 0.000 0.444 222 E N -0.149 120.106 120.200 0.092 0.000 2.171 222 E HA -0.155 4.223 4.350 0.046 0.000 0.197 222 E C 1.858 178.503 176.600 0.076 0.000 0.997 222 E CA 1.243 57.681 56.400 0.062 0.000 0.810 222 E CB -0.306 29.414 29.700 0.034 0.000 0.738 222 E HN 0.646 nan 8.360 nan 0.000 0.467 223 L N -1.082 120.237 121.223 0.159 0.000 2.162 223 L HA -0.013 4.355 4.340 0.046 0.000 0.205 223 L C 1.899 178.881 176.870 0.186 0.000 1.086 223 L CA 0.330 55.277 54.840 0.179 0.000 0.778 223 L CB -0.124 42.132 42.059 0.328 0.000 0.928 223 L HN 0.117 nan 8.230 nan 0.000 0.446 224 F N 0.806 120.842 119.950 0.142 0.000 2.365 224 F HA -0.102 4.454 4.527 0.048 0.000 0.300 224 F C 2.340 178.076 175.800 -0.107 0.000 1.090 224 F CA 0.658 58.639 58.000 -0.030 0.000 1.408 224 F CB -0.247 38.774 39.000 0.035 0.000 1.060 224 F HN 0.006 nan 8.300 nan 0.000 0.534 225 A N -0.694 122.067 122.820 -0.098 0.000 2.125 225 A HA -0.104 4.244 4.320 0.046 0.000 0.219 225 A C 1.260 178.586 177.584 -0.430 0.000 1.156 225 A CA 0.623 52.532 52.037 -0.214 0.000 0.671 225 A CB -0.496 18.447 19.000 -0.095 0.000 0.794 225 A HN 0.268 nan 8.150 nan 0.000 0.459 226 Q N -0.900 118.665 119.800 -0.392 0.000 2.260 226 Q HA 0.288 4.656 4.340 0.046 0.000 0.242 226 Q C 0.432 176.146 176.000 -0.477 0.000 0.932 226 Q CA -0.144 55.397 55.803 -0.436 0.000 0.891 226 Q CB 0.446 29.067 28.738 -0.195 0.000 1.222 226 Q HN 0.675 nan 8.270 nan 0.000 0.453 227 H N 0.004 118.976 119.070 -0.164 0.000 2.395 227 H HA 0.000 4.584 4.556 0.047 0.000 0.299 227 H C 0.371 175.618 175.328 -0.136 0.000 1.070 227 H CA 1.142 57.103 56.048 -0.145 0.000 1.356 227 H CB 0.469 30.176 29.762 -0.092 0.000 1.401 227 H HN 0.516 nan 8.280 nan 0.000 0.524 228 D N 0.425 120.830 120.400 0.008 0.000 2.363 228 D HA 0.088 4.755 4.640 0.046 0.000 0.214 228 D C -0.367 175.972 176.300 0.065 0.000 1.093 228 D CA 0.193 54.214 54.000 0.034 0.000 0.837 228 D CB 0.889 41.740 40.800 0.086 0.000 0.948 228 D HN 0.087 nan 8.370 nan 0.000 0.507 229 V N 2.495 122.343 119.914 -0.111 0.000 2.288 229 V HA 0.061 4.208 4.120 0.046 0.000 0.266 229 V C 0.632 176.633 176.094 -0.154 0.000 1.048 229 V CA -0.284 61.952 62.300 -0.107 0.000 0.842 229 V CB 1.364 32.996 31.823 -0.318 0.000 1.064 229 V HN -0.041 nan 8.190 nan 0.000 0.472 230 D N 3.796 124.202 120.400 0.009 0.000 2.340 230 D HA 0.307 4.975 4.640 0.046 0.000 0.220 230 D C 0.942 177.284 176.300 0.070 0.000 1.039 230 D CA 0.912 54.908 54.000 -0.006 0.000 0.866 230 D CB 1.274 42.098 40.800 0.040 0.000 0.913 230 D HN 0.722 nan 8.370 nan 0.000 0.523 231 G N -0.169 108.608 108.800 -0.038 0.000 2.333 231 G HA2 0.312 4.300 3.960 0.046 0.000 0.288 231 G HA3 0.312 4.300 3.960 0.046 0.000 0.288 231 G C -1.984 172.699 174.900 -0.362 0.000 1.286 231 G CA -0.976 44.009 45.100 -0.192 0.000 0.865 231 G HN -0.027 nan 8.290 nan 0.000 0.506 232 F N -0.324 119.715 119.950 0.148 0.000 2.561 232 F HA 0.621 5.176 4.527 0.045 0.000 0.313 232 F C -0.256 175.598 175.800 0.089 0.000 1.126 232 F CA -0.890 57.191 58.000 0.135 0.000 0.918 232 F CB 2.178 41.235 39.000 0.094 0.000 1.199 232 F HN 0.398 nan 8.300 nan 0.000 0.444 233 L N 5.044 126.428 121.223 0.269 0.000 2.268 233 L HA 0.577 4.944 4.340 0.046 0.000 0.289 233 L C -0.786 176.179 176.870 0.159 0.000 1.064 233 L CA -0.342 54.600 54.840 0.171 0.000 0.824 233 L CB 0.375 42.487 42.059 0.089 0.000 1.202 233 L HN 0.355 nan 8.230 nan 0.000 0.433 234 V N 6.008 126.053 119.914 0.218 0.000 2.509 234 V HA 0.630 4.778 4.120 0.046 0.000 0.284 234 V C 0.921 177.103 176.094 0.147 0.000 1.047 234 V CA 0.194 62.609 62.300 0.192 0.000 0.952 234 V CB 0.760 32.799 31.823 0.359 0.000 0.988 234 V HN 0.897 nan 8.190 nan 0.000 0.469 235 G N 2.894 111.746 108.800 0.087 0.000 3.226 235 G HA2 0.330 4.318 3.960 0.046 0.000 0.190 235 G HA3 0.330 4.318 3.960 0.046 0.000 0.190 235 G C 1.365 176.288 174.900 0.038 0.000 1.988 235 G CA 0.395 45.538 45.100 0.072 0.000 0.859 235 G HN 0.905 nan 8.290 nan 0.000 0.631 236 G N 0.591 109.400 108.800 0.014 0.000 2.485 236 G HA2 0.054 4.042 3.960 0.046 0.000 0.221 236 G HA3 0.054 4.042 3.960 0.046 0.000 0.221 236 G C 1.709 176.586 174.900 -0.039 0.000 1.115 236 G CA 1.683 46.771 45.100 -0.020 0.000 0.751 236 G HN 0.858 nan 8.290 nan 0.000 0.567 237 A N 0.378 123.199 122.820 0.002 0.000 2.238 237 A HA 0.321 4.668 4.320 0.046 0.000 0.208 237 A C 2.450 180.048 177.584 0.024 0.000 1.177 237 A CA 1.366 53.414 52.037 0.019 0.000 0.804 237 A CB -0.162 18.873 19.000 0.058 0.000 0.823 237 A HN 0.250 nan 8.150 nan 0.000 0.482 238 S N 0.109 115.769 115.700 -0.067 0.000 2.419 238 S HA -0.066 4.432 4.470 0.046 0.000 0.233 238 S C 1.281 175.585 174.600 -0.493 0.000 1.016 238 S CA 0.880 58.856 58.200 -0.373 0.000 0.974 238 S CB -0.116 62.912 63.200 -0.287 0.000 0.786 238 S HN 0.427 nan 8.310 nan 0.000 0.492 239 L N 0.657 121.639 121.223 -0.401 0.000 2.592 239 L HA 0.344 4.712 4.340 0.046 0.000 0.227 239 L C 0.589 177.289 176.870 -0.284 0.000 1.127 239 L CA 0.862 55.414 54.840 -0.479 0.000 0.884 239 L CB -0.891 40.909 42.059 -0.431 0.000 1.065 239 L HN 0.166 nan 8.230 nan 0.000 0.457 240 K N 0.596 120.897 120.400 -0.165 0.000 2.166 240 K HA 0.404 4.752 4.320 0.046 0.000 0.245 240 K C -2.149 174.431 176.600 -0.033 0.000 0.967 240 K CA -1.789 54.446 56.287 -0.086 0.000 0.863 240 K CB 1.443 33.917 32.500 -0.044 0.000 1.107 240 K HN -0.174 nan 8.250 nan 0.000 0.436 244 F N 1.602 121.525 119.950 -0.045 0.000 2.186 244 F HA -0.069 4.484 4.527 0.043 0.000 0.299 244 F C 1.694 177.479 175.800 -0.024 0.000 1.090 244 F CA 1.804 59.785 58.000 -0.031 0.000 1.307 244 F CB 0.052 39.042 39.000 -0.016 0.000 1.019 244 F HN -0.020 nan 8.300 nan 0.000 0.489 245 V N 0.479 120.399 119.914 0.009 0.000 2.358 245 V HA -0.274 3.874 4.120 0.046 0.000 0.246 245 V C 2.112 178.137 176.094 -0.115 0.000 1.047 245 V CA 2.120 64.374 62.300 -0.076 0.000 1.035 245 V CB -0.736 31.095 31.823 0.013 0.000 0.658 245 V HN 0.267 nan 8.190 nan 0.000 0.452 246 D N 0.251 120.606 120.400 -0.074 0.000 2.123 246 D HA -0.158 4.510 4.640 0.046 0.000 0.196 246 D C 2.069 178.298 176.300 -0.119 0.000 0.992 246 D CA 1.451 55.404 54.000 -0.078 0.000 0.833 246 D CB -0.226 40.544 40.800 -0.048 0.000 0.954 246 D HN 0.414 nan 8.370 nan 0.000 0.455 247 I N 0.772 121.248 120.570 -0.156 0.000 2.194 247 I HA -0.259 3.939 4.170 0.046 0.000 0.246 247 I C 2.467 178.446 176.117 -0.230 0.000 1.093 247 I CA 0.874 62.053 61.300 -0.201 0.000 1.355 247 I CB -0.127 37.726 38.000 -0.245 0.000 1.046 247 I HN -0.036 nan 8.210 nan 0.000 0.413 248 I N 0.403 120.784 120.570 -0.315 0.000 2.353 248 I HA -0.252 3.945 4.170 0.046 0.000 0.248 248 I C 2.009 177.991 176.117 -0.224 0.000 1.119 248 I CA 1.521 62.634 61.300 -0.311 0.000 1.417 248 I CB -0.392 37.396 38.000 -0.354 0.000 1.078 248 I HN 0.272 nan 8.210 nan 0.000 0.421 249 N N 0.642 119.242 118.700 -0.167 0.000 2.223 249 N HA -0.151 4.617 4.740 0.046 0.000 0.185 249 N C 1.916 177.346 175.510 -0.133 0.000 1.016 249 N CA 1.029 54.005 53.050 -0.123 0.000 0.863 249 N CB -0.113 38.324 38.487 -0.084 0.000 0.983 249 N HN 0.324 nan 8.380 nan 0.000 0.429 250 A N 1.006 123.740 122.820 -0.143 0.000 1.930 250 A HA 0.014 4.362 4.320 0.046 0.000 0.217 250 A C 2.287 179.676 177.584 -0.325 0.000 1.175 250 A CA 1.594 53.552 52.037 -0.132 0.000 0.627 250 A CB -0.658 18.302 19.000 -0.066 0.000 0.815 250 A HN 0.344 nan 8.150 nan 0.000 0.443 251 A N -0.626 121.839 122.820 -0.592 0.000 1.897 251 A HA -0.112 4.235 4.320 0.046 0.000 0.215 251 A C 2.049 179.285 177.584 -0.580 0.000 1.181 251 A CA 1.548 52.801 52.037 -1.306 0.000 0.620 251 A CB -0.472 17.898 19.000 -1.050 0.000 0.821 251 A HN 0.598 nan 8.150 nan 0.000 0.443 252 E N -0.073 119.942 120.200 -0.309 0.000 2.017 252 E HA -0.167 4.210 4.350 0.046 0.000 0.193 252 E C 2.288 178.849 176.600 -0.065 0.000 0.997 252 E CA 1.143 57.452 56.400 -0.152 0.000 0.804 252 E CB -0.245 29.388 29.700 -0.111 0.000 0.757 252 E HN 0.494 nan 8.360 nan 0.000 0.448 253 A N 1.014 123.801 122.820 -0.053 0.000 1.940 253 A HA -0.122 4.225 4.320 0.046 0.000 0.219 253 A C 2.275 179.880 177.584 0.035 0.000 1.176 253 A CA 1.999 54.032 52.037 -0.007 0.000 0.631 253 A CB -0.553 18.441 19.000 -0.010 0.000 0.814 253 A HN 0.383 nan 8.150 nan 0.000 0.446 254 A N -0.048 122.820 122.820 0.079 0.000 2.067 254 A HA 0.031 4.379 4.320 0.046 0.000 0.217 254 A C 1.956 179.654 177.584 0.191 0.000 1.156 254 A CA 1.873 54.009 52.037 0.165 0.000 0.683 254 A CB -0.290 18.904 19.000 0.323 0.000 0.808 254 A HN 0.566 nan 8.150 nan 0.000 0.455 255 K N 0.639 121.173 120.400 0.224 0.000 2.057 255 K HA -0.126 4.221 4.320 0.046 0.000 0.206 255 K C 1.297 177.942 176.600 0.075 0.000 1.050 255 K CA 1.843 58.229 56.287 0.165 0.000 0.935 255 K CB -0.456 32.109 32.500 0.108 0.000 0.715 255 K HN 0.452 nan 8.250 nan 0.000 0.439 256 Q N 0.875 120.709 119.800 0.057 0.000 2.291 256 Q HA 0.309 4.677 4.340 0.046 0.000 0.211 256 Q C -0.174 175.847 176.000 0.035 0.000 0.925 256 Q CA -0.028 55.801 55.803 0.043 0.000 0.949 256 Q CB 0.406 29.165 28.738 0.034 0.000 1.015 256 Q HN 0.428 nan 8.270 nan 0.000 0.477 257 A N 0.000 122.842 122.820 0.036 0.000 2.254 257 A HA 0.000 nan 4.320 nan 0.000 0.244 257 A CA 0.000 52.052 52.037 0.025 0.000 0.836 257 A CB 0.000 19.010 19.000 0.017 0.000 0.831 257 A HN 0.000 8.158 8.150 0.014 0.000 0.486