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 3onq_1_B DATA FIRST_RESID 5 DATA SEQUENCE QADILDLLSG HTDDTTIERL AFECLLTNXT DDRVVSLXNI LGWQGDFNCF DATA SEQUENCE AIGGVPSASL ASTSLAIRKA VRDLGGEHVV IGTYGTFLLA LACQXGAVTP DATA SEQUENCE EVTCTAVXPA FSEDEPLYLS PVRSGVAGAS HALRETXFSL QAAPALSTPS DATA SEQUENCE RPLRADELLP ERALLGDDYA REELYRNVYQ VLRGENPDDP TYLTVSTFLK DATA SEQUENCE YGSSLENTAK ELNVHPNTVR YRLKRAAETT GWDATDPRDA YVLTTALAIG DATA SEQUENCE RXRDR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.003 176.000 0.005 0.000 1.003 5 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 5 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 6 A N 1.939 124.763 122.820 0.007 0.000 2.546 6 A HA 0.385 4.706 4.320 0.002 0.000 0.243 6 A C -0.192 177.398 177.584 0.009 0.000 1.063 6 A CA 0.765 52.807 52.037 0.008 0.000 0.757 6 A CB -0.380 18.627 19.000 0.011 0.000 0.991 6 A HN 0.751 nan 8.150 nan 0.000 0.503 7 D N 1.110 121.516 120.400 0.010 0.000 2.466 7 D HA 0.289 4.930 4.640 0.002 0.000 0.262 7 D C 1.319 177.627 176.300 0.015 0.000 1.177 7 D CA -0.152 53.855 54.000 0.011 0.000 1.035 7 D CB 0.175 40.981 40.800 0.010 0.000 1.105 7 D HN 0.488 nan 8.370 nan 0.000 0.551 8 I N -2.384 118.196 120.570 0.016 0.000 2.361 8 I HA -0.164 4.007 4.170 0.002 0.000 0.251 8 I C 1.738 177.869 176.117 0.023 0.000 1.133 8 I CA 0.979 62.291 61.300 0.021 0.000 1.413 8 I CB -0.450 37.563 38.000 0.022 0.000 1.073 8 I HN 0.243 nan 8.210 nan 0.000 0.424 9 L N 1.033 122.268 121.223 0.019 0.000 2.109 9 L HA -0.126 4.215 4.340 0.002 0.000 0.207 9 L C 2.402 179.281 176.870 0.014 0.000 1.086 9 L CA 1.172 56.022 54.840 0.016 0.000 0.760 9 L CB -0.813 41.252 42.059 0.010 0.000 0.910 9 L HN 0.262 nan 8.230 nan 0.000 0.437 10 D N 0.562 120.970 120.400 0.013 0.000 2.092 10 D HA -0.195 4.446 4.640 0.002 0.000 0.193 10 D C 2.378 178.691 176.300 0.022 0.000 0.994 10 D CA 1.305 55.313 54.000 0.013 0.000 0.828 10 D CB -0.314 40.493 40.800 0.011 0.000 0.963 10 D HN 0.260 nan 8.370 nan 0.000 0.450 11 L N 0.323 121.562 121.223 0.027 0.000 2.081 11 L HA -0.169 4.172 4.340 0.002 0.000 0.212 11 L C 2.470 179.375 176.870 0.057 0.000 1.080 11 L CA 0.726 55.588 54.840 0.037 0.000 0.754 11 L CB -0.371 41.707 42.059 0.032 0.000 0.893 11 L HN 0.038 nan 8.230 nan 0.000 0.433 12 L N -0.871 120.387 121.223 0.059 0.000 2.492 12 L HA 0.000 4.342 4.340 0.002 0.000 0.223 12 L C 1.134 178.069 176.870 0.108 0.000 1.132 12 L CA -0.060 54.838 54.840 0.097 0.000 0.850 12 L CB -0.184 41.923 42.059 0.080 0.000 0.966 12 L HN 0.220 nan 8.230 nan 0.000 0.454 13 S N 0.456 116.182 115.700 0.042 0.000 3.462 13 S HA -0.246 4.225 4.470 0.002 0.000 0.370 13 S C 1.324 175.819 174.600 -0.176 0.000 1.028 13 S CA 0.654 58.840 58.200 -0.024 0.000 1.119 13 S CB -1.769 61.448 63.200 0.029 0.000 0.906 13 S HN 0.847 nan 8.310 nan 0.000 0.471 14 G N -0.353 108.374 108.800 -0.122 0.000 2.176 14 G HA2 -0.293 3.668 3.960 0.002 0.000 0.253 14 G HA3 -0.293 3.668 3.960 0.002 0.000 0.253 14 G C -0.126 174.665 174.900 -0.181 0.000 0.979 14 G CA 0.309 45.313 45.100 -0.160 0.000 0.641 14 G HN 0.762 nan 8.290 nan 0.000 0.530 15 H N 0.534 119.611 119.070 0.012 0.000 2.582 15 H HA 0.497 5.054 4.556 0.002 0.000 0.345 15 H C 1.386 176.723 175.328 0.014 0.000 1.104 15 H CA 1.067 57.123 56.048 0.013 0.000 1.390 15 H CB 1.471 31.241 29.762 0.014 0.000 1.461 15 H HN 0.388 nan 8.280 nan 0.000 0.551 16 T N -2.073 112.568 114.554 0.146 0.000 3.144 16 T HA -0.010 4.341 4.350 0.002 0.000 0.290 16 T C 0.166 174.909 174.700 0.073 0.000 0.966 16 T CA -0.710 61.442 62.100 0.087 0.000 0.907 16 T CB 0.157 69.058 68.868 0.056 0.000 1.152 16 T HN 0.625 nan 8.240 nan 0.000 0.532 17 D N 2.518 122.966 120.400 0.080 0.000 2.350 17 D HA 0.072 4.713 4.640 0.002 0.000 0.249 17 D C 0.079 176.397 176.300 0.031 0.000 1.119 17 D CA -0.257 53.770 54.000 0.045 0.000 0.886 17 D CB 1.435 42.254 40.800 0.032 0.000 1.195 17 D HN 0.230 nan 8.370 nan 0.000 0.437 18 D N 1.561 121.978 120.400 0.028 0.000 2.264 18 D HA -0.167 4.474 4.640 0.002 0.000 0.208 18 D C 1.501 177.811 176.300 0.018 0.000 0.966 18 D CA 0.886 54.905 54.000 0.032 0.000 0.864 18 D CB -0.596 40.229 40.800 0.042 0.000 0.933 18 D HN 0.410 nan 8.370 nan 0.000 0.499 19 T N 0.025 114.578 114.554 -0.001 0.000 2.684 19 T HA -0.154 4.197 4.350 0.002 0.000 0.267 19 T C 1.950 176.629 174.700 -0.035 0.000 1.036 19 T CA 2.093 64.181 62.100 -0.020 0.000 1.148 19 T CB -0.698 68.149 68.868 -0.035 0.000 0.863 19 T HN 0.263 nan 8.240 nan 0.000 0.436 20 T N 2.099 116.619 114.554 -0.057 0.000 2.777 20 T HA 0.074 4.425 4.350 0.002 0.000 0.266 20 T C 2.007 176.698 174.700 -0.014 0.000 1.040 20 T CA 0.806 62.856 62.100 -0.082 0.000 1.141 20 T CB -0.385 68.368 68.868 -0.192 0.000 0.868 20 T HN 0.335 nan 8.240 nan 0.000 0.444 21 I N 0.981 121.559 120.570 0.013 0.000 2.226 21 I HA -0.160 4.011 4.170 0.002 0.000 0.245 21 I C 2.753 178.887 176.117 0.029 0.000 1.100 21 I CA 1.362 62.680 61.300 0.031 0.000 1.374 21 I CB -0.385 37.639 38.000 0.040 0.000 1.057 21 I HN 0.346 nan 8.210 nan 0.000 0.413 22 E N 1.504 121.721 120.200 0.028 0.000 2.051 22 E HA -0.279 4.072 4.350 0.002 0.000 0.192 22 E C 2.415 179.050 176.600 0.058 0.000 0.991 22 E CA 1.176 57.598 56.400 0.036 0.000 0.799 22 E CB -0.037 29.680 29.700 0.029 0.000 0.748 22 E HN 0.308 nan 8.360 nan 0.000 0.449 23 R N 0.281 120.802 120.500 0.035 0.000 2.096 23 R HA -0.166 4.175 4.340 0.002 0.000 0.235 23 R C 2.559 178.937 176.300 0.131 0.000 1.127 23 R CA 1.250 57.392 56.100 0.069 0.000 0.968 23 R CB -0.278 30.030 30.300 0.014 0.000 0.861 23 R HN 0.258 nan 8.270 nan 0.000 0.440 24 L N 0.610 121.877 121.223 0.074 0.000 2.027 24 L HA -0.024 4.317 4.340 0.002 0.000 0.206 24 L C 2.266 179.171 176.870 0.058 0.000 1.074 24 L CA 2.156 57.034 54.840 0.065 0.000 0.745 24 L CB -0.662 41.425 42.059 0.046 0.000 0.898 24 L HN 0.234 nan 8.230 nan 0.000 0.433 25 A N -0.960 121.888 122.820 0.046 0.000 1.902 25 A HA -0.242 4.079 4.320 0.002 0.000 0.217 25 A C 2.268 179.865 177.584 0.022 0.000 1.181 25 A CA 1.711 53.749 52.037 0.002 0.000 0.623 25 A CB -1.194 17.775 19.000 -0.051 0.000 0.818 25 A HN 0.546 nan 8.150 nan 0.000 0.443 26 F N 1.072 120.984 119.950 -0.062 0.000 2.065 26 F HA -0.227 4.301 4.527 0.002 0.000 0.298 26 F C 2.246 178.031 175.800 -0.025 0.000 1.112 26 F CA 2.453 60.425 58.000 -0.046 0.000 1.212 26 F CB -0.372 38.618 39.000 -0.016 0.000 0.975 26 F HN 0.375 nan 8.300 nan 0.000 0.476 27 E N -0.683 119.563 120.200 0.076 0.000 2.110 27 E HA -0.226 4.125 4.350 0.002 0.000 0.193 27 E C 2.377 178.922 176.600 -0.091 0.000 0.988 27 E CA 1.404 57.787 56.400 -0.030 0.000 0.804 27 E CB -0.516 29.236 29.700 0.088 0.000 0.745 27 E HN 0.456 nan 8.360 nan 0.000 0.458 28 C N 0.712 119.979 119.300 -0.054 0.000 2.432 28 C HA -0.125 4.336 4.460 0.002 0.000 0.277 28 C C 2.619 177.553 174.990 -0.093 0.000 1.249 28 C CA 0.496 59.481 59.018 -0.054 0.000 1.725 28 C CB -0.946 26.776 27.740 -0.031 0.000 2.028 28 C HN 0.392 nan 8.230 nan 0.000 0.477 29 L N -0.005 121.137 121.223 -0.135 0.000 2.046 29 L HA -0.152 4.189 4.340 0.002 0.000 0.208 29 L C 2.511 179.267 176.870 -0.190 0.000 1.077 29 L CA 0.998 55.750 54.840 -0.147 0.000 0.747 29 L CB -0.717 41.238 42.059 -0.173 0.000 0.896 29 L HN 0.275 nan 8.230 nan 0.000 0.432 30 L N 0.015 121.035 121.223 -0.338 0.000 2.191 30 L HA -0.136 4.205 4.340 0.002 0.000 0.212 30 L C 2.338 179.081 176.870 -0.211 0.000 1.103 30 L CA 2.061 56.677 54.840 -0.374 0.000 0.769 30 L CB -0.684 41.011 42.059 -0.608 0.000 0.908 30 L HN 0.412 nan 8.230 nan 0.000 0.438 31 T N -3.229 111.241 114.554 -0.139 0.000 3.206 31 T HA 0.240 4.591 4.350 0.002 0.000 0.253 31 T C 0.696 175.374 174.700 -0.037 0.000 1.042 31 T CA 0.071 62.129 62.100 -0.069 0.000 0.931 31 T CB -0.639 68.205 68.868 -0.041 0.000 1.029 31 T HN 0.433 nan 8.240 nan 0.000 0.564 35 D N 0.916 121.318 120.400 0.002 0.000 2.414 35 D HA 0.318 4.959 4.640 0.002 0.000 0.259 35 D C 0.895 177.199 176.300 0.008 0.000 1.269 35 D CA -0.455 53.547 54.000 0.004 0.000 1.028 35 D CB 0.495 41.296 40.800 0.002 0.000 1.093 35 D HN -0.165 nan 8.370 nan 0.000 0.545 36 D N -0.952 119.454 120.400 0.010 0.000 2.182 36 D HA -0.127 4.515 4.640 0.002 0.000 0.201 36 D C 2.005 178.315 176.300 0.017 0.000 0.986 36 D CA 0.935 54.943 54.000 0.015 0.000 0.847 36 D CB -0.083 40.725 40.800 0.014 0.000 0.942 36 D HN 0.384 nan 8.370 nan 0.000 0.467 37 R N 0.168 120.676 120.500 0.013 0.000 2.096 37 R HA -0.075 4.267 4.340 0.002 0.000 0.235 37 R C 2.386 178.693 176.300 0.012 0.000 1.127 37 R CA 0.730 56.839 56.100 0.013 0.000 0.968 37 R CB -0.300 30.006 30.300 0.011 0.000 0.861 37 R HN 0.099 nan 8.270 nan 0.000 0.440 38 V N 0.412 120.331 119.914 0.007 0.000 2.453 38 V HA -0.174 3.947 4.120 0.002 0.000 0.247 38 V C 2.309 178.408 176.094 0.008 0.000 1.048 38 V CA 1.354 63.653 62.300 -0.001 0.000 1.049 38 V CB -0.265 31.553 31.823 -0.009 0.000 0.672 38 V HN 0.110 nan 8.190 nan 0.000 0.457 39 V N 0.058 119.988 119.914 0.026 0.000 2.332 39 V HA -0.271 3.850 4.120 0.002 0.000 0.248 39 V C 2.580 178.706 176.094 0.053 0.000 1.055 39 V CA 2.438 64.770 62.300 0.053 0.000 1.038 39 V CB -0.818 31.036 31.823 0.050 0.000 0.651 39 V HN 0.556 nan 8.190 nan 0.000 0.450 40 S N -0.524 115.198 115.700 0.037 0.000 2.368 40 S HA -0.009 4.463 4.470 0.002 0.000 0.225 40 S C 1.056 175.675 174.600 0.031 0.000 1.030 40 S CA 0.841 59.063 58.200 0.036 0.000 0.999 40 S CB -0.326 62.891 63.200 0.029 0.000 0.844 40 S HN 0.363 nan 8.310 nan 0.000 0.459 44 I N 2.160 122.764 120.570 0.055 0.000 2.286 44 I HA -0.141 4.030 4.170 0.002 0.000 0.248 44 I C 1.978 178.134 176.117 0.065 0.000 1.115 44 I CA 1.116 62.448 61.300 0.053 0.000 1.392 44 I CB -0.033 37.994 38.000 0.045 0.000 1.065 44 I HN 0.109 nan 8.210 nan 0.000 0.418 45 L N -0.149 121.126 121.223 0.085 0.000 2.376 45 L HA 0.021 4.362 4.340 0.002 0.000 0.219 45 L C 1.641 178.576 176.870 0.107 0.000 1.133 45 L CA 0.952 55.873 54.840 0.134 0.000 0.816 45 L CB -0.326 41.844 42.059 0.185 0.000 0.933 45 L HN 0.544 nan 8.230 nan 0.000 0.449 46 G N -2.191 106.622 108.800 0.023 0.000 2.192 46 G HA2 -0.213 3.748 3.960 0.002 0.000 0.193 46 G HA3 -0.213 3.748 3.960 0.002 0.000 0.193 46 G C -0.443 174.134 174.900 -0.538 0.000 0.999 46 G CA -0.705 44.283 45.100 -0.187 0.000 0.659 46 G HN 0.189 nan 8.290 nan 0.000 0.503 47 W N 2.751 123.715 121.300 -0.559 0.000 2.430 47 W HA 0.598 5.258 4.660 0.002 0.000 0.380 47 W C 0.762 177.201 176.519 -0.134 0.000 1.045 47 W CA -0.563 56.453 57.345 -0.549 0.000 1.547 47 W CB 0.396 29.390 29.460 -0.776 0.000 1.554 47 W HN 0.229 nan 8.180 nan 0.000 0.378 48 Q N 2.609 122.473 119.800 0.108 0.000 2.286 48 Q HA 0.440 4.781 4.340 0.002 0.000 0.257 48 Q C 1.144 177.316 176.000 0.287 0.000 0.941 48 Q CA 0.847 56.755 55.803 0.176 0.000 0.912 48 Q CB 1.039 29.836 28.738 0.098 0.000 1.192 48 Q HN 0.737 nan 8.270 nan 0.000 0.410 49 G N 4.017 112.955 108.800 0.230 0.000 2.566 49 G HA2 -0.346 3.615 3.960 0.002 0.000 0.280 49 G HA3 -0.346 3.615 3.960 0.002 0.000 0.280 49 G C -0.352 174.625 174.900 0.129 0.000 1.225 49 G CA 0.248 45.441 45.100 0.156 0.000 0.966 49 G HN 0.785 nan 8.290 nan 0.000 0.560 50 D N 1.371 121.796 120.400 0.042 0.000 2.741 50 D HA 0.491 5.132 4.640 0.002 0.000 0.233 50 D C 0.893 177.150 176.300 -0.072 0.000 1.160 50 D CA -0.411 53.532 54.000 -0.096 0.000 1.003 50 D CB -1.071 39.695 40.800 -0.057 0.000 1.064 50 D HN 0.490 nan 8.370 nan 0.000 0.503 51 F N -0.103 119.914 119.950 0.112 0.000 2.440 51 F HA 0.404 4.932 4.527 0.002 0.000 0.323 51 F C 0.331 176.213 175.800 0.136 0.000 1.192 51 F CA -1.055 57.024 58.000 0.131 0.000 1.252 51 F CB 0.201 39.326 39.000 0.207 0.000 1.214 51 F HN -0.100 nan 8.300 nan 0.000 0.578 52 N N -0.006 118.927 118.700 0.387 0.000 2.456 52 N HA 0.685 5.426 4.740 0.002 0.000 0.296 52 N C -1.323 174.450 175.510 0.439 0.000 1.102 52 N CA -0.569 52.672 53.050 0.318 0.000 0.924 52 N CB 1.584 40.195 38.487 0.207 0.000 1.186 52 N HN 0.948 nan 8.380 nan 0.000 0.492 53 C N -0.210 119.328 119.300 0.396 0.000 3.318 53 C HA 0.893 5.354 4.460 0.002 0.000 0.322 53 C C -1.441 173.727 174.990 0.297 0.000 1.398 53 C CA -1.335 57.884 59.018 0.336 0.000 1.339 53 C CB -0.010 28.030 27.740 0.501 0.000 1.668 53 C HN 0.812 nan 8.230 nan 0.000 0.462 54 F N -1.024 119.031 119.950 0.175 0.000 2.711 54 F HA 0.943 5.471 4.527 0.002 0.000 0.313 54 F C -0.537 175.329 175.800 0.111 0.000 1.141 54 F CA -0.543 57.515 58.000 0.096 0.000 0.941 54 F CB 0.979 40.007 39.000 0.046 0.000 1.349 54 F HN 1.161 nan 8.300 nan 0.000 0.464 55 A N 1.523 124.529 122.820 0.310 0.000 2.401 55 A HA 0.905 5.226 4.320 0.002 0.000 0.310 55 A C -1.416 176.324 177.584 0.260 0.000 1.075 55 A CA -0.882 51.281 52.037 0.209 0.000 0.746 55 A CB 1.339 20.434 19.000 0.159 0.000 1.277 55 A HN 0.786 nan 8.150 nan 0.000 0.425 56 I N 0.807 121.496 120.570 0.198 0.000 2.582 56 I HA 0.676 4.847 4.170 0.002 0.000 0.292 56 I C 0.355 176.507 176.117 0.058 0.000 1.066 56 I CA -0.538 60.823 61.300 0.102 0.000 1.053 56 I CB 2.665 40.724 38.000 0.099 0.000 1.241 56 I HN 0.812 nan 8.210 nan 0.000 0.421 57 G N 2.588 111.348 108.800 -0.067 0.000 2.696 57 G HA2 0.809 4.771 3.960 0.002 0.000 0.295 57 G HA3 0.809 4.771 3.960 0.002 0.000 0.295 57 G C -0.987 173.777 174.900 -0.226 0.000 1.398 57 G CA -0.453 44.621 45.100 -0.043 0.000 0.920 57 G HN 0.981 nan 8.290 nan 0.000 0.492 58 G N -1.455 107.346 108.800 0.001 0.000 2.348 58 G HA2 0.555 4.516 3.960 0.002 0.000 0.296 58 G HA3 0.555 4.516 3.960 0.002 0.000 0.296 58 G C -1.777 173.474 174.900 0.585 0.000 1.258 58 G CA -0.124 45.060 45.100 0.141 0.000 0.868 58 G HN 1.197 nan 8.290 nan 0.000 0.488 59 V N 2.676 122.930 119.914 0.567 0.000 2.427 59 V HA 0.518 4.639 4.120 0.002 0.000 0.286 59 V C -1.907 174.394 176.094 0.345 0.000 1.034 59 V CA -1.392 61.166 62.300 0.430 0.000 0.893 59 V CB 1.658 33.656 31.823 0.291 0.000 0.982 59 V HN 0.582 nan 8.190 nan 0.000 0.452 60 P HA 0.048 nan 4.420 nan 0.000 0.267 60 P C 0.801 178.096 177.300 -0.009 0.000 1.200 60 P CA 0.322 63.387 63.100 -0.059 0.000 0.772 60 P CB 0.842 32.491 31.700 -0.085 0.000 0.855 61 S N 1.780 117.446 115.700 -0.058 0.000 2.368 61 S HA -0.082 4.389 4.470 0.002 0.000 0.224 61 S C 1.515 176.110 174.600 -0.008 0.000 1.029 61 S CA 1.750 59.949 58.200 -0.002 0.000 0.988 61 S CB -0.365 62.828 63.200 -0.013 0.000 0.838 61 S HN 0.603 nan 8.310 nan 0.000 0.462 62 A N -0.384 122.415 122.820 -0.034 0.000 1.917 62 A HA 0.567 4.888 4.320 0.002 0.000 0.200 62 A C 0.656 178.222 177.584 -0.032 0.000 1.671 62 A CA 0.679 52.701 52.037 -0.026 0.000 1.034 62 A CB 0.219 19.202 19.000 -0.027 0.000 1.057 62 A HN 0.691 nan 8.150 nan 0.000 0.507 63 S N -2.169 113.502 115.700 -0.049 0.000 2.615 63 S HA 0.567 5.038 4.470 0.002 0.000 0.269 63 S C 0.339 174.900 174.600 -0.066 0.000 1.161 63 S CA -0.322 57.849 58.200 -0.047 0.000 0.817 63 S CB 0.338 63.514 63.200 -0.040 0.000 1.131 63 S HN 0.155 nan 8.310 nan 0.000 0.467 64 L N 0.936 122.127 121.223 -0.054 0.000 2.027 64 L HA 0.053 4.394 4.340 0.002 0.000 0.206 64 L C 3.056 179.886 176.870 -0.068 0.000 1.074 64 L CA 1.768 56.573 54.840 -0.060 0.000 0.745 64 L CB -0.941 41.091 42.059 -0.045 0.000 0.898 64 L HN 0.952 nan 8.230 nan 0.000 0.433 65 A N -0.969 121.817 122.820 -0.056 0.000 1.933 65 A HA -0.231 4.090 4.320 0.002 0.000 0.218 65 A C 2.544 180.093 177.584 -0.059 0.000 1.175 65 A CA 2.085 54.091 52.037 -0.052 0.000 0.628 65 A CB -0.660 18.315 19.000 -0.041 0.000 0.814 65 A HN 0.376 nan 8.150 nan 0.000 0.444 66 S N -1.159 114.502 115.700 -0.064 0.000 2.355 66 S HA -0.125 4.346 4.470 0.002 0.000 0.222 66 S C 2.081 176.623 174.600 -0.097 0.000 1.031 66 S CA 2.108 60.267 58.200 -0.068 0.000 0.993 66 S CB -0.585 62.578 63.200 -0.063 0.000 0.859 66 S HN 0.582 nan 8.310 nan 0.000 0.453 67 T N 1.482 115.952 114.554 -0.141 0.000 2.746 67 T HA -0.033 4.318 4.350 0.002 0.000 0.267 67 T C 2.085 176.689 174.700 -0.159 0.000 1.039 67 T CA 1.603 63.567 62.100 -0.227 0.000 1.142 67 T CB -0.499 68.143 68.868 -0.378 0.000 0.866 67 T HN 0.412 nan 8.240 nan 0.000 0.444 68 S N 1.214 116.850 115.700 -0.106 0.000 2.382 68 S HA -0.038 4.433 4.470 0.002 0.000 0.228 68 S C 1.899 176.472 174.600 -0.045 0.000 1.027 68 S CA 0.657 58.819 58.200 -0.063 0.000 0.991 68 S CB -0.419 62.748 63.200 -0.055 0.000 0.823 68 S HN 0.270 nan 8.310 nan 0.000 0.469 69 L N 2.057 123.251 121.223 -0.049 0.000 2.027 69 L HA 0.073 4.414 4.340 0.002 0.000 0.206 69 L C 2.359 179.210 176.870 -0.031 0.000 1.074 69 L CA 1.894 56.713 54.840 -0.035 0.000 0.745 69 L CB -1.252 40.786 42.059 -0.035 0.000 0.898 69 L HN 0.222 nan 8.230 nan 0.000 0.433 70 A N -0.033 122.761 122.820 -0.043 0.000 1.892 70 A HA -0.229 4.092 4.320 0.002 0.000 0.218 70 A C 2.289 179.867 177.584 -0.009 0.000 1.188 70 A CA 2.392 54.409 52.037 -0.033 0.000 0.631 70 A CB -0.961 18.005 19.000 -0.056 0.000 0.822 70 A HN 0.539 nan 8.150 nan 0.000 0.447 71 I N -1.101 119.464 120.570 -0.009 0.000 2.202 71 I HA -0.248 3.924 4.170 0.002 0.000 0.242 71 I C 2.759 178.892 176.117 0.027 0.000 1.091 71 I CA 1.328 62.650 61.300 0.036 0.000 1.368 71 I CB -0.412 37.625 38.000 0.062 0.000 1.058 71 I HN 0.295 nan 8.210 nan 0.000 0.410 72 R N 0.878 121.383 120.500 0.008 0.000 2.096 72 R HA -0.205 4.136 4.340 0.002 0.000 0.235 72 R C 2.322 178.617 176.300 -0.008 0.000 1.127 72 R CA 1.333 57.432 56.100 -0.001 0.000 0.968 72 R CB -0.365 29.930 30.300 -0.008 0.000 0.861 72 R HN 0.351 nan 8.270 nan 0.000 0.440 73 K N 0.880 121.276 120.400 -0.007 0.000 2.057 73 K HA -0.090 4.231 4.320 0.002 0.000 0.206 73 K C 2.090 178.689 176.600 -0.000 0.000 1.050 73 K CA 1.317 57.599 56.287 -0.008 0.000 0.935 73 K CB -0.067 32.428 32.500 -0.008 0.000 0.715 73 K HN 0.141 nan 8.250 nan 0.000 0.439 74 A N 0.814 123.643 122.820 0.014 0.000 1.902 74 A HA -0.091 4.230 4.320 0.002 0.000 0.217 74 A C 2.244 179.843 177.584 0.025 0.000 1.181 74 A CA 1.526 53.579 52.037 0.027 0.000 0.623 74 A CB -0.642 18.389 19.000 0.052 0.000 0.818 74 A HN 0.174 nan 8.150 nan 0.000 0.443 75 V N -0.117 119.810 119.914 0.021 0.000 2.295 75 V HA -0.272 3.849 4.120 0.002 0.000 0.246 75 V C 2.650 178.727 176.094 -0.028 0.000 1.049 75 V CA 2.415 64.716 62.300 0.002 0.000 1.024 75 V CB -0.789 31.024 31.823 -0.016 0.000 0.648 75 V HN 0.665 nan 8.190 nan 0.000 0.447 76 R N 0.269 120.747 120.500 -0.036 0.000 2.080 76 R HA -0.197 4.144 4.340 0.002 0.000 0.236 76 R C 2.007 178.287 176.300 -0.033 0.000 1.137 76 R CA 2.186 58.257 56.100 -0.048 0.000 0.943 76 R CB -0.449 29.826 30.300 -0.042 0.000 0.846 76 R HN 0.488 nan 8.270 nan 0.000 0.431 77 D N 0.057 120.447 120.400 -0.017 0.000 2.263 77 D HA -0.128 4.513 4.640 0.002 0.000 0.208 77 D C 1.219 177.514 176.300 -0.007 0.000 0.971 77 D CA 1.017 55.011 54.000 -0.010 0.000 0.867 77 D CB 0.094 40.893 40.800 -0.002 0.000 0.929 77 D HN 0.316 nan 8.370 nan 0.000 0.492 78 L N -0.965 120.256 121.223 -0.004 0.000 2.653 78 L HA 0.259 4.600 4.340 0.002 0.000 0.231 78 L C 1.298 178.162 176.870 -0.010 0.000 1.153 78 L CA 0.101 54.943 54.840 0.003 0.000 0.933 78 L CB 0.312 42.387 42.059 0.026 0.000 1.175 78 L HN 0.081 nan 8.230 nan 0.000 0.473 79 G N -0.273 108.510 108.800 -0.029 0.000 2.132 79 G HA2 -0.206 3.755 3.960 0.002 0.000 0.234 79 G HA3 -0.206 3.755 3.960 0.002 0.000 0.234 79 G C 0.423 175.277 174.900 -0.076 0.000 0.989 79 G CA -0.158 44.915 45.100 -0.045 0.000 0.676 79 G HN 0.506 nan 8.290 nan 0.000 0.522 80 G N -0.605 108.140 108.800 -0.092 0.000 2.491 80 G HA2 0.702 4.663 3.960 0.002 0.000 0.327 80 G HA3 0.702 4.663 3.960 0.002 0.000 0.327 80 G C 0.436 175.193 174.900 -0.237 0.000 1.189 80 G CA 0.239 45.245 45.100 -0.157 0.000 0.956 80 G HN 0.700 nan 8.290 nan 0.000 0.491 81 E N -1.206 118.741 120.200 -0.422 0.000 2.702 81 E HA 0.109 4.460 4.350 0.002 0.000 0.225 81 E C -0.792 175.353 176.600 -0.757 0.000 0.942 81 E CA -0.336 55.732 56.400 -0.553 0.000 1.210 81 E CB 0.587 29.924 29.700 -0.607 0.000 1.143 81 E HN 0.427 nan 8.360 nan 0.000 0.544 82 H N 0.896 119.753 119.070 -0.356 0.000 2.744 82 H HA 0.535 5.092 4.556 0.002 0.000 0.339 82 H C -1.379 173.790 175.328 -0.264 0.000 1.004 82 H CA -0.868 54.903 56.048 -0.462 0.000 1.257 82 H CB 2.354 31.364 29.762 -1.253 0.000 1.552 82 H HN -0.017 nan 8.280 nan 0.000 0.522 83 V N 4.403 124.400 119.914 0.139 0.000 2.610 83 V HA 0.231 4.352 4.120 0.002 0.000 0.298 83 V C -1.106 175.153 176.094 0.276 0.000 1.067 83 V CA -0.586 61.848 62.300 0.222 0.000 0.894 83 V CB 1.827 33.696 31.823 0.077 0.000 1.015 83 V HN 0.494 nan 8.190 nan 0.000 0.432 84 V N 8.447 128.561 119.914 0.333 0.000 2.432 84 V HA 0.501 4.622 4.120 0.002 0.000 0.271 84 V C 0.170 176.333 176.094 0.115 0.000 1.046 84 V CA -0.057 62.349 62.300 0.176 0.000 0.945 84 V CB 1.222 33.085 31.823 0.066 0.000 0.992 84 V HN 0.686 nan 8.190 nan 0.000 0.471 85 I N 4.120 124.696 120.570 0.011 0.000 2.474 85 I HA 0.836 5.007 4.170 0.002 0.000 0.294 85 I C 0.512 176.382 176.117 -0.411 0.000 1.005 85 I CA -0.287 60.956 61.300 -0.095 0.000 1.113 85 I CB 2.157 40.128 38.000 -0.049 0.000 1.289 85 I HN 0.732 nan 8.210 nan 0.000 0.436 86 G N 2.468 110.807 108.800 -0.767 0.000 2.684 86 G HA2 0.652 4.613 3.960 0.002 0.000 0.290 86 G HA3 0.652 4.613 3.960 0.002 0.000 0.290 86 G C -1.117 173.358 174.900 -0.709 0.000 1.425 86 G CA -0.485 43.750 45.100 -1.441 0.000 0.822 86 G HN 0.554 nan 8.290 nan 0.000 0.482 87 T N -2.344 112.000 114.554 -0.350 0.000 2.918 87 T HA 0.695 5.046 4.350 0.002 0.000 0.286 87 T C -1.362 173.531 174.700 0.323 0.000 1.026 87 T CA -0.813 61.318 62.100 0.051 0.000 1.031 87 T CB 2.117 70.992 68.868 0.012 0.000 1.046 87 T HN 0.964 nan 8.240 nan 0.000 0.479 88 Y N 1.082 121.513 120.300 0.218 0.000 2.301 88 Y HA 0.502 5.053 4.550 0.002 0.000 0.325 88 Y C 0.629 176.604 175.900 0.125 0.000 1.103 88 Y CA 0.417 58.651 58.100 0.224 0.000 1.182 88 Y CB 0.734 39.376 38.460 0.303 0.000 1.139 88 Y HN 1.392 nan 8.280 nan 0.000 0.443 89 G N 3.176 111.758 108.800 -0.363 0.000 2.583 89 G HA2 -0.434 3.527 3.960 0.002 0.000 0.292 89 G HA3 -0.434 3.527 3.960 0.002 0.000 0.292 89 G C 1.017 175.759 174.900 -0.263 0.000 1.203 89 G CA 0.923 45.804 45.100 -0.364 0.000 0.987 89 G HN 1.305 nan 8.290 nan 0.000 0.554 90 T N -1.306 112.985 114.554 -0.439 0.000 3.113 90 T HA 0.443 4.794 4.350 0.002 0.000 0.256 90 T C 0.821 175.395 174.700 -0.211 0.000 1.131 90 T CA 1.084 62.978 62.100 -0.343 0.000 1.074 90 T CB -0.125 68.497 68.868 -0.410 0.000 0.944 90 T HN 0.477 nan 8.240 nan 0.000 0.516 91 F N 1.302 121.329 119.950 0.128 0.000 2.384 91 F HA 0.588 5.116 4.527 0.002 0.000 0.338 91 F C 0.137 176.056 175.800 0.198 0.000 1.103 91 F CA -2.440 55.674 58.000 0.190 0.000 1.157 91 F CB 0.850 39.991 39.000 0.235 0.000 1.167 91 F HN 0.011 nan 8.300 nan 0.000 0.529 92 L N 4.050 125.534 121.223 0.436 0.000 2.296 92 L HA 0.613 4.954 4.340 0.002 0.000 0.286 92 L C -1.541 175.555 176.870 0.377 0.000 1.023 92 L CA -0.669 54.361 54.840 0.318 0.000 0.812 92 L CB 0.832 43.027 42.059 0.227 0.000 1.223 92 L HN 0.429 nan 8.230 nan 0.000 0.421 93 L N 5.210 126.613 121.223 0.300 0.000 2.346 93 L HA 0.805 5.146 4.340 0.002 0.000 0.276 93 L C -0.279 176.746 176.870 0.258 0.000 1.006 93 L CA -0.246 54.781 54.840 0.312 0.000 0.817 93 L CB 1.798 44.098 42.059 0.401 0.000 1.272 93 L HN 0.683 nan 8.230 nan 0.000 0.421 94 A N 3.327 126.291 122.820 0.240 0.000 2.343 94 A HA 0.750 5.071 4.320 0.002 0.000 0.308 94 A C -1.433 176.240 177.584 0.149 0.000 1.092 94 A CA -0.468 51.682 52.037 0.187 0.000 0.751 94 A CB 1.180 20.297 19.000 0.194 0.000 1.203 94 A HN 0.588 nan 8.150 nan 0.000 0.452 95 L N 3.068 124.372 121.223 0.135 0.000 2.276 95 L HA 0.753 5.094 4.340 0.002 0.000 0.286 95 L C 0.215 177.158 176.870 0.121 0.000 1.024 95 L CA 0.044 54.934 54.840 0.083 0.000 0.826 95 L CB 1.001 43.089 42.059 0.048 0.000 1.211 95 L HN 0.816 nan 8.230 nan 0.000 0.422 96 A N 4.499 127.227 122.820 -0.154 0.000 2.306 96 A HA 0.499 4.820 4.320 0.002 0.000 0.314 96 A C -0.343 177.120 177.584 -0.201 0.000 1.164 96 A CA -0.528 51.360 52.037 -0.249 0.000 0.822 96 A CB 0.867 19.511 19.000 -0.594 0.000 1.130 96 A HN 0.866 nan 8.150 nan 0.000 0.496 97 C N 2.804 121.945 119.300 -0.266 0.000 2.576 97 C HA 0.428 4.889 4.460 0.002 0.000 0.401 97 C C 0.677 175.579 174.990 -0.147 0.000 1.314 97 C CA -0.208 58.593 59.018 -0.362 0.000 1.855 97 C CB -0.654 26.514 27.740 -0.954 0.000 2.537 97 C HN 0.971 nan 8.230 nan 0.000 0.578 101 A N -0.219 122.609 122.820 0.013 0.000 2.345 101 A HA 0.564 4.886 4.320 0.002 0.000 0.225 101 A C 0.626 178.239 177.584 0.049 0.000 1.243 101 A CA 0.253 52.304 52.037 0.023 0.000 0.875 101 A CB -0.143 18.864 19.000 0.012 0.000 0.929 101 A HN 0.938 nan 8.150 nan 0.000 0.502 102 V N 2.992 122.951 119.914 0.074 0.000 2.341 102 V HA 0.232 4.353 4.120 0.002 0.000 0.248 102 V C 0.668 176.913 176.094 0.252 0.000 1.107 102 V CA 0.671 63.065 62.300 0.157 0.000 1.069 102 V CB -0.720 31.180 31.823 0.129 0.000 1.177 102 V HN 0.593 nan 8.190 nan 0.000 0.492 103 T N 2.707 117.347 114.554 0.143 0.000 2.930 103 T HA 0.549 4.900 4.350 0.002 0.000 0.290 103 T C -2.082 172.394 174.700 -0.373 0.000 1.052 103 T CA -2.193 59.894 62.100 -0.022 0.000 1.017 103 T CB 2.558 71.394 68.868 -0.053 0.000 1.137 103 T HN 0.194 nan 8.240 nan 0.000 0.511 104 P HA -0.072 nan 4.420 nan 0.000 0.213 104 P C 1.590 178.591 177.300 -0.498 0.000 1.170 104 P CA 1.048 63.427 63.100 -1.202 0.000 0.898 104 P CB 0.132 31.287 31.700 -0.908 0.000 0.787 105 E N -0.482 119.533 120.200 -0.308 0.000 2.047 105 E HA -0.096 4.255 4.350 0.002 0.000 0.191 105 E C 2.173 178.707 176.600 -0.109 0.000 0.987 105 E CA 0.981 57.274 56.400 -0.179 0.000 0.799 105 E CB -1.164 28.453 29.700 -0.138 0.000 0.752 105 E HN 0.052 nan 8.360 nan 0.000 0.449 106 V N 1.509 121.368 119.914 -0.090 0.000 2.343 106 V HA -0.233 3.888 4.120 0.002 0.000 0.247 106 V C 2.374 178.472 176.094 0.006 0.000 1.051 106 V CA 2.144 64.424 62.300 -0.033 0.000 1.036 106 V CB -0.809 31.002 31.823 -0.020 0.000 0.654 106 V HN 0.287 nan 8.190 nan 0.000 0.451 107 T N -1.513 113.056 114.554 0.025 0.000 2.777 107 T HA -0.230 4.121 4.350 0.002 0.000 0.266 107 T C 1.954 176.722 174.700 0.113 0.000 1.040 107 T CA 1.670 63.846 62.100 0.127 0.000 1.141 107 T CB -0.564 68.505 68.868 0.334 0.000 0.868 107 T HN 0.619 nan 8.240 nan 0.000 0.444 108 C N 1.602 120.930 119.300 0.047 0.000 2.429 108 C HA -0.121 4.340 4.460 0.002 0.000 0.277 108 C C 2.946 177.961 174.990 0.042 0.000 1.262 108 C CA 1.484 60.523 59.018 0.034 0.000 1.733 108 C CB -1.420 26.288 27.740 -0.053 0.000 2.010 108 C HN 0.547 nan 8.230 nan 0.000 0.483 109 T N 0.757 115.322 114.554 0.018 0.000 2.746 109 T HA -0.088 4.264 4.350 0.002 0.000 0.267 109 T C 2.065 176.795 174.700 0.050 0.000 1.039 109 T CA 1.728 63.843 62.100 0.024 0.000 1.142 109 T CB -0.499 68.371 68.868 0.005 0.000 0.866 109 T HN 0.710 nan 8.240 nan 0.000 0.444 110 A N 1.311 124.166 122.820 0.058 0.000 1.969 110 A HA 0.156 4.478 4.320 0.002 0.000 0.218 110 A C 1.533 179.170 177.584 0.089 0.000 1.169 110 A CA 1.141 53.216 52.037 0.063 0.000 0.635 110 A CB -0.694 18.342 19.000 0.060 0.000 0.810 110 A HN 0.462 nan 8.150 nan 0.000 0.445 114 A N -0.376 122.455 122.820 0.018 0.000 2.235 114 A HA 0.371 4.692 4.320 0.002 0.000 0.208 114 A C 0.062 177.456 177.584 -0.316 0.000 1.172 114 A CA 0.561 52.503 52.037 -0.159 0.000 0.786 114 A CB -0.623 18.223 19.000 -0.256 0.000 0.804 114 A HN 0.177 nan 8.150 nan 0.000 0.479 115 F N -0.770 119.209 119.950 0.049 0.000 2.495 115 F HA 0.434 4.962 4.527 0.002 0.000 0.327 115 F C 0.874 176.709 175.800 0.058 0.000 1.103 115 F CA -0.787 57.251 58.000 0.063 0.000 0.949 115 F CB 1.722 40.767 39.000 0.075 0.000 1.142 115 F HN -0.061 nan 8.300 nan 0.000 0.457 116 S N 2.033 117.879 115.700 0.243 0.000 2.546 116 S HA -0.021 4.450 4.470 0.002 0.000 0.290 116 S C 1.132 175.824 174.600 0.154 0.000 1.290 116 S CA -0.368 57.928 58.200 0.159 0.000 1.069 116 S CB 0.425 63.708 63.200 0.137 0.000 0.846 116 S HN 0.654 nan 8.310 nan 0.000 0.495 117 E N 2.930 123.196 120.200 0.110 0.000 2.347 117 E HA -0.067 4.284 4.350 0.002 0.000 0.196 117 E C 0.417 177.066 176.600 0.081 0.000 1.008 117 E CA 0.648 57.102 56.400 0.090 0.000 0.852 117 E CB -0.016 29.724 29.700 0.068 0.000 0.783 117 E HN 0.704 nan 8.360 nan 0.000 0.505 118 D N 0.675 121.125 120.400 0.085 0.000 2.349 118 D HA 0.043 4.684 4.640 0.002 0.000 0.214 118 D C 0.213 176.568 176.300 0.091 0.000 1.063 118 D CA 0.405 54.450 54.000 0.075 0.000 0.847 118 D CB 0.588 41.426 40.800 0.063 0.000 0.933 118 D HN 0.062 nan 8.370 nan 0.000 0.513 119 E N 0.633 120.903 120.200 0.117 0.000 2.312 119 E HA 0.419 4.771 4.350 0.002 0.000 0.267 119 E C -2.498 174.183 176.600 0.135 0.000 0.894 119 E CA -2.147 54.341 56.400 0.146 0.000 0.773 119 E CB 1.446 31.263 29.700 0.195 0.000 1.241 119 E HN -0.162 nan 8.360 nan 0.000 0.432 120 P HA 0.150 nan 4.420 nan 0.000 0.269 120 P C -0.748 176.582 177.300 0.050 0.000 1.215 120 P CA -0.317 62.835 63.100 0.086 0.000 0.780 120 P CB 0.400 32.147 31.700 0.078 0.000 0.898 121 L N 3.317 124.544 121.223 0.005 0.000 2.431 121 L HA 0.604 4.946 4.340 0.002 0.000 0.266 121 L C -1.798 175.058 176.870 -0.024 0.000 0.978 121 L CA -0.860 53.926 54.840 -0.090 0.000 0.822 121 L CB 1.593 43.571 42.059 -0.134 0.000 1.310 121 L HN 0.287 nan 8.230 nan 0.000 0.409 122 Y N 4.939 125.129 120.300 -0.184 0.000 2.425 122 Y HA 0.710 5.261 4.550 0.002 0.000 0.344 122 Y C -1.780 174.058 175.900 -0.103 0.000 0.969 122 Y CA -0.949 57.080 58.100 -0.120 0.000 1.052 122 Y CB 1.895 40.291 38.460 -0.106 0.000 1.215 122 Y HN 0.695 nan 8.280 nan 0.000 0.451 123 L N 6.540 127.312 121.223 -0.752 0.000 2.325 123 L HA 0.594 4.935 4.340 0.002 0.000 0.281 123 L C -0.469 175.972 176.870 -0.715 0.000 1.004 123 L CA -0.267 54.272 54.840 -0.503 0.000 0.823 123 L CB 1.318 43.173 42.059 -0.340 0.000 1.236 123 L HN 0.688 nan 8.230 nan 0.000 0.415 124 S N 5.242 120.803 115.700 -0.232 0.000 2.652 124 S HA 0.743 5.214 4.470 0.002 0.000 0.270 124 S C -2.470 172.091 174.600 -0.065 0.000 1.243 124 S CA -1.024 57.152 58.200 -0.041 0.000 0.999 124 S CB 0.742 64.056 63.200 0.191 0.000 0.973 124 S HN 0.570 nan 8.310 nan 0.000 0.544 125 P HA 0.214 nan 4.420 nan 0.000 0.273 125 P C -0.724 176.581 177.300 0.009 0.000 1.250 125 P CA -0.663 62.402 63.100 -0.059 0.000 0.793 125 P CB 0.209 31.867 31.700 -0.071 0.000 1.011 126 V N 2.392 122.316 119.914 0.018 0.000 2.637 126 V HA 0.171 4.292 4.120 0.002 0.000 0.296 126 V C 0.901 177.029 176.094 0.056 0.000 1.046 126 V CA 0.404 62.767 62.300 0.105 0.000 1.066 126 V CB -0.271 31.607 31.823 0.091 0.000 0.968 126 V HN 0.472 nan 8.190 nan 0.000 0.483 127 R N 2.411 122.966 120.500 0.092 0.000 2.836 127 R HA 0.664 5.005 4.340 0.002 0.000 0.269 127 R C -0.803 175.540 176.300 0.071 0.000 1.010 127 R CA -0.646 55.477 56.100 0.039 0.000 0.930 127 R CB 2.291 32.582 30.300 -0.015 0.000 1.218 127 R HN 0.775 nan 8.270 nan 0.000 0.473 128 S N -0.849 114.856 115.700 0.008 0.000 2.503 128 S HA 0.762 5.233 4.470 0.002 0.000 0.301 128 S C 0.353 174.808 174.600 -0.242 0.000 1.087 128 S CA -0.037 58.116 58.200 -0.078 0.000 1.042 128 S CB 1.996 65.160 63.200 -0.061 0.000 1.043 128 S HN 1.041 nan 8.310 nan 0.000 0.489 129 G N 1.161 109.556 108.800 -0.675 0.000 2.804 129 G HA2 -0.192 3.769 3.960 0.002 0.000 0.230 129 G HA3 -0.192 3.769 3.960 0.002 0.000 0.230 129 G C 0.474 175.034 174.900 -0.567 0.000 1.386 129 G CA -0.318 44.196 45.100 -0.977 0.000 0.875 129 G HN 1.408 nan 8.290 nan 0.000 0.557 130 V N 0.817 120.575 119.914 -0.260 0.000 2.332 130 V HA -0.105 4.016 4.120 0.002 0.000 0.248 130 V C 3.404 179.510 176.094 0.020 0.000 1.055 130 V CA 3.471 65.797 62.300 0.044 0.000 1.038 130 V CB -1.311 30.547 31.823 0.058 0.000 0.651 130 V HN 1.652 nan 8.190 nan 0.000 0.450 131 A N 0.363 123.179 122.820 -0.006 0.000 1.933 131 A HA -0.101 4.220 4.320 0.002 0.000 0.218 131 A C 2.408 180.042 177.584 0.085 0.000 1.175 131 A CA 1.962 54.026 52.037 0.044 0.000 0.628 131 A CB -1.138 17.887 19.000 0.041 0.000 0.814 131 A HN 0.535 nan 8.150 nan 0.000 0.444 132 G N -0.587 108.241 108.800 0.047 0.000 2.402 132 G HA2 0.040 4.001 3.960 0.002 0.000 0.216 132 G HA3 0.040 4.001 3.960 0.002 0.000 0.216 132 G C 1.762 176.713 174.900 0.085 0.000 1.162 132 G CA 1.370 46.512 45.100 0.071 0.000 0.777 132 G HN 0.782 nan 8.290 nan 0.000 0.539 133 A N 0.763 123.648 122.820 0.108 0.000 1.892 133 A HA -0.113 4.208 4.320 0.002 0.000 0.218 133 A C 2.656 180.257 177.584 0.027 0.000 1.188 133 A CA 2.572 54.661 52.037 0.087 0.000 0.631 133 A CB -0.980 18.067 19.000 0.078 0.000 0.822 133 A HN 0.454 nan 8.150 nan 0.000 0.447 134 S N -1.608 114.114 115.700 0.037 0.000 2.368 134 S HA -0.247 4.224 4.470 0.002 0.000 0.225 134 S C 1.930 176.578 174.600 0.080 0.000 1.030 134 S CA 1.679 59.898 58.200 0.031 0.000 0.999 134 S CB -0.599 62.635 63.200 0.055 0.000 0.844 134 S HN 0.796 nan 8.310 nan 0.000 0.459 135 H N 0.164 119.196 119.070 -0.063 0.000 2.319 135 H HA -0.068 4.489 4.556 0.002 0.000 0.299 135 H C 2.287 177.461 175.328 -0.256 0.000 1.092 135 H CA 1.272 57.110 56.048 -0.350 0.000 1.302 135 H CB -0.361 29.148 29.762 -0.422 0.000 1.373 135 H HN 0.518 nan 8.280 nan 0.000 0.497 136 A N 0.855 123.664 122.820 -0.019 0.000 1.883 136 A HA -0.153 4.168 4.320 0.002 0.000 0.217 136 A C 2.523 180.125 177.584 0.029 0.000 1.186 136 A CA 1.509 53.537 52.037 -0.014 0.000 0.624 136 A CB -0.849 18.176 19.000 0.043 0.000 0.822 136 A HN 0.452 nan 8.150 nan 0.000 0.444 137 L N -1.317 119.907 121.223 0.001 0.000 2.056 137 L HA -0.173 4.168 4.340 0.002 0.000 0.207 137 L C 2.917 179.731 176.870 -0.092 0.000 1.078 137 L CA 1.434 56.245 54.840 -0.047 0.000 0.749 137 L CB -0.406 41.572 42.059 -0.136 0.000 0.901 137 L HN 0.354 nan 8.230 nan 0.000 0.433 138 R N 0.076 120.552 120.500 -0.039 0.000 2.073 138 R HA -0.152 4.189 4.340 0.002 0.000 0.229 138 R C 2.233 178.599 176.300 0.109 0.000 1.120 138 R CA 1.495 57.600 56.100 0.009 0.000 0.967 138 R CB -0.267 30.158 30.300 0.209 0.000 0.862 138 R HN 0.528 nan 8.270 nan 0.000 0.436 139 E N 0.334 120.599 120.200 0.108 0.000 2.153 139 E HA -0.079 4.273 4.350 0.002 0.000 0.194 139 E C 0.291 176.770 176.600 -0.201 0.000 0.988 139 E CA 0.904 57.340 56.400 0.061 0.000 0.811 139 E CB -0.207 29.532 29.700 0.065 0.000 0.746 139 E HN 0.028 nan 8.360 nan 0.000 0.466 143 S N 1.040 116.636 115.700 -0.174 0.000 2.368 143 S HA -0.095 4.376 4.470 0.002 0.000 0.225 143 S C 1.998 176.466 174.600 -0.220 0.000 1.030 143 S CA 1.579 59.594 58.200 -0.308 0.000 0.999 143 S CB -0.336 62.310 63.200 -0.922 0.000 0.844 143 S HN 0.237 nan 8.310 nan 0.000 0.459 144 L N 1.186 122.212 121.223 -0.329 0.000 2.093 144 L HA -0.120 4.221 4.340 0.002 0.000 0.208 144 L C 2.663 179.417 176.870 -0.193 0.000 1.085 144 L CA 1.114 55.700 54.840 -0.422 0.000 0.755 144 L CB -0.495 40.944 42.059 -1.033 0.000 0.904 144 L HN 0.339 nan 8.230 nan 0.000 0.435 145 Q N -0.407 119.363 119.800 -0.051 0.000 2.224 145 Q HA -0.134 4.207 4.340 0.002 0.000 0.203 145 Q C 2.304 178.385 176.000 0.135 0.000 0.970 145 Q CA 1.357 57.257 55.803 0.162 0.000 0.865 145 Q CB -0.113 28.743 28.738 0.197 0.000 0.922 145 Q HN 0.558 nan 8.270 nan 0.000 0.445 146 A N 0.731 123.605 122.820 0.089 0.000 2.021 146 A HA 0.134 4.455 4.320 0.002 0.000 0.216 146 A C 2.273 179.903 177.584 0.076 0.000 1.163 146 A CA 0.898 52.987 52.037 0.088 0.000 0.676 146 A CB -0.400 18.646 19.000 0.076 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.453 147 A N 0.907 123.764 122.820 0.061 0.000 1.958 147 A HA -0.126 4.195 4.320 0.002 0.000 0.221 147 A C 0.059 177.690 177.584 0.078 0.000 1.178 147 A CA 2.074 54.152 52.037 0.069 0.000 0.642 147 A CB -1.709 17.327 19.000 0.060 0.000 0.816 147 A HN 0.451 nan 8.150 nan 0.000 0.453 148 P HA -0.040 nan 4.420 nan 0.000 0.225 148 P C 1.338 178.672 177.300 0.057 0.000 1.148 148 P CA 1.377 64.524 63.100 0.078 0.000 0.779 148 P CB -0.050 31.702 31.700 0.088 0.000 0.780 149 A N -1.160 121.693 122.820 0.055 0.000 2.168 149 A HA -0.009 4.312 4.320 0.002 0.000 0.215 149 A C 1.010 178.608 177.584 0.023 0.000 1.152 149 A CA 0.530 52.587 52.037 0.033 0.000 0.716 149 A CB -0.831 18.192 19.000 0.038 0.000 0.794 149 A HN 0.147 nan 8.150 nan 0.000 0.465 150 L N 0.907 122.155 121.223 0.043 0.000 2.276 150 L HA 0.158 4.499 4.340 0.002 0.000 0.286 150 L C 1.472 178.364 176.870 0.037 0.000 1.061 150 L CA -0.424 54.442 54.840 0.044 0.000 0.807 150 L CB 1.659 43.758 42.059 0.066 0.000 1.177 150 L HN 0.406 nan 8.230 nan 0.000 0.429 151 S N 0.947 116.663 115.700 0.027 0.000 2.343 151 S HA -0.104 4.367 4.470 0.002 0.000 0.219 151 S C 0.897 175.517 174.600 0.033 0.000 1.033 151 S CA 1.236 59.451 58.200 0.024 0.000 1.014 151 S CB -0.393 62.816 63.200 0.016 0.000 0.915 151 S HN 0.767 nan 8.310 nan 0.000 0.435 152 T N 1.092 115.669 114.554 0.039 0.000 3.250 152 T HA 0.530 4.881 4.350 0.002 0.000 0.391 152 T C -2.924 171.805 174.700 0.048 0.000 1.502 152 T CA -1.704 60.420 62.100 0.040 0.000 1.320 152 T CB 0.944 69.833 68.868 0.036 0.000 1.102 152 T HN 0.144 nan 8.240 nan 0.000 0.610 153 P HA 0.353 nan 4.420 nan 0.000 0.280 153 P C 0.008 177.338 177.300 0.049 0.000 1.244 153 P CA -0.273 62.862 63.100 0.060 0.000 0.784 153 P CB 0.965 32.704 31.700 0.065 0.000 0.913 154 S N 2.078 117.807 115.700 0.048 0.000 2.580 154 S HA 0.160 4.631 4.470 0.002 0.000 0.266 154 S C 0.486 175.100 174.600 0.023 0.000 1.354 154 S CA -0.249 57.968 58.200 0.029 0.000 1.008 154 S CB 0.342 63.554 63.200 0.019 0.000 0.898 154 S HN 0.520 nan 8.310 nan 0.000 0.555 155 R N 1.788 122.293 120.500 0.008 0.000 2.502 155 R HA 0.372 4.713 4.340 0.002 0.000 0.298 155 R C -2.805 173.482 176.300 -0.023 0.000 1.018 155 R CA -1.523 54.576 56.100 -0.001 0.000 0.899 155 R CB 0.911 31.219 30.300 0.014 0.000 1.181 155 R HN 0.462 nan 8.270 nan 0.000 0.444 156 P HA 0.184 nan 4.420 nan 0.000 0.276 156 P C -0.445 176.818 177.300 -0.061 0.000 1.244 156 P CA -0.516 62.543 63.100 -0.068 0.000 0.801 156 P CB 0.971 32.594 31.700 -0.128 0.000 1.006 157 L N 1.644 122.856 121.223 -0.017 0.000 2.461 157 L HA 0.247 4.589 4.340 0.002 0.000 0.272 157 L C 1.276 178.069 176.870 -0.129 0.000 1.197 157 L CA 0.191 55.057 54.840 0.044 0.000 0.836 157 L CB -0.043 42.145 42.059 0.214 0.000 1.105 157 L HN 0.356 nan 8.230 nan 0.000 0.477 158 R N 1.674 122.119 120.500 -0.091 0.000 2.771 158 R HA 0.703 5.044 4.340 0.002 0.000 0.274 158 R C 0.215 176.501 176.300 -0.024 0.000 0.987 158 R CA -0.085 55.857 56.100 -0.263 0.000 0.908 158 R CB 1.888 32.076 30.300 -0.187 0.000 1.213 158 R HN 0.818 nan 8.270 nan 0.000 0.468 159 A N 1.577 124.360 122.820 -0.062 0.000 5.308 159 A HA -0.307 4.015 4.320 0.002 0.000 0.321 159 A C 0.483 178.220 177.584 0.254 0.000 1.849 159 A CA 1.698 53.798 52.037 0.104 0.000 0.713 159 A CB -1.596 17.415 19.000 0.018 0.000 1.360 159 A HN 0.967 nan 8.150 nan 0.000 0.384 160 D N 0.261 120.786 120.400 0.208 0.000 2.395 160 D HA 0.213 4.854 4.640 0.002 0.000 0.226 160 D C 0.984 177.506 176.300 0.371 0.000 1.146 160 D CA 0.764 54.934 54.000 0.284 0.000 0.830 160 D CB -0.213 40.780 40.800 0.322 0.000 0.958 160 D HN 0.721 nan 8.370 nan 0.000 0.501 161 E N -0.030 120.356 120.200 0.310 0.000 2.153 161 E HA -0.049 4.302 4.350 0.002 0.000 0.194 161 E C 0.966 177.729 176.600 0.272 0.000 0.988 161 E CA 0.716 57.306 56.400 0.316 0.000 0.811 161 E CB 0.182 30.020 29.700 0.230 0.000 0.746 161 E HN 0.349 nan 8.360 nan 0.000 0.466 162 L N 0.988 122.332 121.223 0.203 0.000 3.062 162 L HA 0.150 4.491 4.340 0.002 0.000 0.255 162 L C 1.317 178.233 176.870 0.077 0.000 1.274 162 L CA -0.311 54.606 54.840 0.128 0.000 1.047 162 L CB 0.359 42.472 42.059 0.091 0.000 1.402 162 L HN 0.090 nan 8.230 nan 0.000 0.550 163 L N 0.973 122.237 121.223 0.069 0.000 1.990 163 L HA -0.165 4.177 4.340 0.002 0.000 0.213 163 L C -0.140 176.698 176.870 -0.052 0.000 1.072 163 L CA 1.841 56.685 54.840 0.007 0.000 0.755 163 L CB -1.500 40.552 42.059 -0.012 0.000 0.889 163 L HN 0.333 nan 8.230 nan 0.000 0.432 164 P HA -0.138 nan 4.420 nan 0.000 0.216 164 P C 1.172 178.467 177.300 -0.008 0.000 1.153 164 P CA 1.351 64.384 63.100 -0.112 0.000 0.848 164 P CB 0.036 31.581 31.700 -0.260 0.000 0.787 165 E N -0.043 120.196 120.200 0.065 0.000 2.110 165 E HA -0.141 4.211 4.350 0.002 0.000 0.193 165 E C 2.246 178.863 176.600 0.028 0.000 0.988 165 E CA 1.113 57.557 56.400 0.074 0.000 0.804 165 E CB -0.634 29.122 29.700 0.094 0.000 0.745 165 E HN 0.219 nan 8.360 nan 0.000 0.458 166 R N 0.210 120.708 120.500 -0.003 0.000 2.081 166 R HA -0.048 4.293 4.340 0.002 0.000 0.235 166 R C 2.338 178.527 176.300 -0.186 0.000 1.131 166 R CA 1.274 57.327 56.100 -0.079 0.000 0.960 166 R CB -0.430 29.820 30.300 -0.085 0.000 0.856 166 R HN 0.186 nan 8.270 nan 0.000 0.436 167 A N 1.201 123.939 122.820 -0.137 0.000 1.908 167 A HA -0.145 4.176 4.320 0.002 0.000 0.218 167 A C 2.159 179.674 177.584 -0.115 0.000 1.181 167 A CA 1.239 53.187 52.037 -0.149 0.000 0.627 167 A CB -0.587 18.342 19.000 -0.119 0.000 0.818 167 A HN 0.200 nan 8.150 nan 0.000 0.445 168 L N -0.745 120.442 121.223 -0.059 0.000 2.191 168 L HA -0.145 4.196 4.340 0.002 0.000 0.212 168 L C 2.176 179.041 176.870 -0.008 0.000 1.103 168 L CA 0.801 55.628 54.840 -0.021 0.000 0.769 168 L CB -0.385 41.687 42.059 0.022 0.000 0.908 168 L HN 0.369 nan 8.230 nan 0.000 0.438 169 L N -0.726 120.492 121.223 -0.009 0.000 2.492 169 L HA 0.085 4.426 4.340 0.002 0.000 0.223 169 L C 1.393 178.276 176.870 0.021 0.000 1.132 169 L CA 0.669 55.549 54.840 0.066 0.000 0.850 169 L CB -0.299 41.886 42.059 0.209 0.000 0.966 169 L HN 0.499 nan 8.230 nan 0.000 0.454 170 G N -0.060 108.659 108.800 -0.136 0.000 2.138 170 G HA2 -0.234 3.727 3.960 0.002 0.000 0.193 170 G HA3 -0.234 3.727 3.960 0.002 0.000 0.193 170 G C -0.087 174.598 174.900 -0.359 0.000 0.998 170 G CA -0.089 44.920 45.100 -0.153 0.000 0.668 170 G HN 0.306 nan 8.290 nan 0.000 0.516 171 D N 0.659 120.612 120.400 -0.744 0.000 2.359 171 D HA 0.341 4.982 4.640 0.002 0.000 0.250 171 D C 1.174 177.213 176.300 -0.435 0.000 1.264 171 D CA -0.172 53.224 54.000 -1.007 0.000 0.911 171 D CB 0.559 40.541 40.800 -1.362 0.000 1.056 171 D HN 0.204 nan 8.370 nan 0.000 0.499 172 D N 2.409 122.606 120.400 -0.338 0.000 2.264 172 D HA -0.195 4.446 4.640 0.002 0.000 0.208 172 D C 1.085 177.235 176.300 -0.250 0.000 0.966 172 D CA 1.032 54.863 54.000 -0.282 0.000 0.864 172 D CB 0.074 40.697 40.800 -0.295 0.000 0.933 172 D HN 0.460 nan 8.370 nan 0.000 0.499 173 Y N 0.429 120.626 120.300 -0.172 0.000 2.165 173 Y HA -0.108 4.443 4.550 0.002 0.000 0.286 173 Y C 2.419 178.283 175.900 -0.059 0.000 1.155 173 Y CA 1.231 59.254 58.100 -0.128 0.000 1.164 173 Y CB -0.750 37.633 38.460 -0.127 0.000 0.978 173 Y HN 0.029 nan 8.280 nan 0.000 0.513 174 A N 0.041 122.885 122.820 0.039 0.000 1.897 174 A HA -0.148 4.173 4.320 0.002 0.000 0.215 174 A C 2.269 179.844 177.584 -0.014 0.000 1.181 174 A CA 1.320 53.363 52.037 0.009 0.000 0.620 174 A CB -0.497 18.462 19.000 -0.068 0.000 0.821 174 A HN 0.383 nan 8.150 nan 0.000 0.443 175 R N -0.653 119.806 120.500 -0.069 0.000 2.091 175 R HA -0.176 4.165 4.340 0.002 0.000 0.238 175 R C 2.260 178.563 176.300 0.006 0.000 1.136 175 R CA 1.674 57.736 56.100 -0.064 0.000 0.959 175 R CB -0.245 29.987 30.300 -0.115 0.000 0.856 175 R HN 0.631 nan 8.270 nan 0.000 0.437 176 E N 1.077 121.288 120.200 0.018 0.000 2.072 176 E HA -0.172 4.179 4.350 0.002 0.000 0.191 176 E C 1.606 178.299 176.600 0.155 0.000 0.985 176 E CA 1.468 57.922 56.400 0.090 0.000 0.801 176 E CB 0.079 29.811 29.700 0.055 0.000 0.750 176 E HN 0.296 nan 8.360 nan 0.000 0.452 177 E N 0.014 120.298 120.200 0.139 0.000 2.085 177 E HA -0.190 4.161 4.350 0.002 0.000 0.194 177 E C 2.243 178.928 176.600 0.143 0.000 0.994 177 E CA 1.221 57.712 56.400 0.152 0.000 0.801 177 E CB -0.195 29.605 29.700 0.167 0.000 0.743 177 E HN 0.304 nan 8.360 nan 0.000 0.453 178 L N 0.049 121.337 121.223 0.109 0.000 2.042 178 L HA -0.232 4.109 4.340 0.002 0.000 0.210 178 L C 2.541 179.510 176.870 0.165 0.000 1.076 178 L CA 1.249 56.139 54.840 0.083 0.000 0.749 178 L CB -0.465 41.595 42.059 0.002 0.000 0.893 178 L HN 0.198 nan 8.230 nan 0.000 0.432 179 Y N 0.626 120.949 120.300 0.039 0.000 2.133 179 Y HA -0.185 4.366 4.550 0.002 0.000 0.287 179 Y C 2.782 178.781 175.900 0.165 0.000 1.134 179 Y CA 1.483 59.629 58.100 0.077 0.000 1.133 179 Y CB -0.080 38.383 38.460 0.004 0.000 0.987 179 Y HN -0.034 nan 8.280 nan 0.000 0.502 180 R N 0.064 120.597 120.500 0.055 0.000 2.062 180 R HA -0.036 4.306 4.340 0.002 0.000 0.226 180 R C 1.543 177.843 176.300 -0.001 0.000 1.125 180 R CA 1.345 57.417 56.100 -0.047 0.000 0.966 180 R CB -0.927 29.406 30.300 0.054 0.000 0.861 180 R HN 0.392 nan 8.270 nan 0.000 0.433 181 N N 0.004 118.750 118.700 0.076 0.000 2.373 181 N HA 0.010 4.751 4.740 0.002 0.000 0.181 181 N C 1.492 177.083 175.510 0.134 0.000 1.082 181 N CA 0.396 53.505 53.050 0.098 0.000 0.885 181 N CB 0.575 39.143 38.487 0.135 0.000 0.977 181 N HN -0.009 nan 8.380 nan 0.000 0.462 182 V N -0.744 119.257 119.914 0.145 0.000 3.097 182 V HA 0.020 4.141 4.120 0.002 0.000 0.223 182 V C 1.689 177.873 176.094 0.150 0.000 1.199 182 V CA 0.045 62.450 62.300 0.176 0.000 1.260 182 V CB -0.801 31.114 31.823 0.154 0.000 1.155 182 V HN 0.028 nan 8.190 nan 0.000 0.509 183 Y N 1.354 121.675 120.300 0.036 0.000 2.097 183 Y HA -0.280 4.272 4.550 0.002 0.000 0.282 183 Y C 2.630 178.512 175.900 -0.030 0.000 1.152 183 Y CA 2.391 60.525 58.100 0.056 0.000 1.136 183 Y CB -0.228 38.278 38.460 0.076 0.000 0.975 183 Y HN 0.252 nan 8.280 nan 0.000 0.498 184 Q N -0.766 118.928 119.800 -0.176 0.000 2.167 184 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 184 Q C 2.318 178.186 176.000 -0.220 0.000 0.970 184 Q CA 1.578 57.179 55.803 -0.338 0.000 0.855 184 Q CB -0.114 28.422 28.738 -0.337 0.000 0.911 184 Q HN 0.433 nan 8.270 nan 0.000 0.438 185 V N 1.047 120.897 119.914 -0.107 0.000 2.358 185 V HA -0.246 3.875 4.120 0.002 0.000 0.246 185 V C 2.195 178.259 176.094 -0.050 0.000 1.047 185 V CA 1.311 63.577 62.300 -0.056 0.000 1.035 185 V CB -0.423 31.400 31.823 0.000 0.000 0.658 185 V HN 0.376 nan 8.190 nan 0.000 0.452 186 L N -0.405 120.803 121.223 -0.026 0.000 2.042 186 L HA -0.182 4.160 4.340 0.002 0.000 0.210 186 L C 2.949 179.816 176.870 -0.005 0.000 1.076 186 L CA 1.597 56.458 54.840 0.036 0.000 0.749 186 L CB -0.490 41.660 42.059 0.152 0.000 0.893 186 L HN 0.306 nan 8.230 nan 0.000 0.432 187 R N -0.019 120.363 120.500 -0.196 0.000 2.075 187 R HA 0.005 4.346 4.340 0.002 0.000 0.232 187 R C 1.175 177.369 176.300 -0.177 0.000 1.126 187 R CA 0.875 56.782 56.100 -0.321 0.000 0.963 187 R CB -0.853 29.094 30.300 -0.589 0.000 0.858 187 R HN 0.466 nan 8.270 nan 0.000 0.435 188 G N 1.058 109.770 108.800 -0.146 0.000 2.697 188 G HA2 -0.274 3.687 3.960 0.002 0.000 0.240 188 G HA3 -0.274 3.687 3.960 0.002 0.000 0.240 188 G C 0.259 175.101 174.900 -0.096 0.000 1.346 188 G CA 0.178 45.221 45.100 -0.094 0.000 0.887 188 G HN 0.238 nan 8.290 nan 0.000 0.569 189 E N 0.130 120.291 120.200 -0.064 0.000 2.276 189 E HA 0.013 4.364 4.350 0.002 0.000 0.193 189 E C 1.198 177.770 176.600 -0.047 0.000 0.983 189 E CA 0.442 56.809 56.400 -0.054 0.000 0.861 189 E CB -0.000 29.677 29.700 -0.038 0.000 0.817 189 E HN 0.423 nan 8.360 nan 0.000 0.485 190 N N 1.895 120.571 118.700 -0.040 0.000 2.414 190 N HA 0.091 4.832 4.740 0.002 0.000 0.256 190 N C -2.123 173.366 175.510 -0.035 0.000 1.029 190 N CA -1.925 51.108 53.050 -0.030 0.000 0.948 190 N CB 1.533 40.010 38.487 -0.016 0.000 1.102 190 N HN -0.277 nan 8.380 nan 0.000 0.496 191 P HA 0.063 nan 4.420 nan 0.000 0.229 191 P C 0.018 177.310 177.300 -0.015 0.000 1.160 191 P CA 0.666 63.742 63.100 -0.040 0.000 0.777 191 P CB 0.467 32.145 31.700 -0.036 0.000 0.814 192 D N -0.723 119.674 120.400 -0.005 0.000 2.347 192 D HA -0.042 4.599 4.640 0.002 0.000 0.213 192 D C 0.329 176.639 176.300 0.017 0.000 0.985 192 D CA 0.525 54.530 54.000 0.008 0.000 0.879 192 D CB -0.608 40.197 40.800 0.007 0.000 0.919 192 D HN 0.251 nan 8.370 nan 0.000 0.526 193 D N 1.063 121.471 120.400 0.013 0.000 2.458 193 D HA -0.023 4.618 4.640 0.002 0.000 0.243 193 D C -1.298 175.029 176.300 0.045 0.000 1.146 193 D CA -0.956 53.059 54.000 0.025 0.000 0.877 193 D CB 1.423 42.232 40.800 0.015 0.000 1.176 193 D HN -0.027 nan 8.370 nan 0.000 0.461 194 P HA -0.025 nan 4.420 nan 0.000 0.245 194 P C 0.869 178.213 177.300 0.072 0.000 1.206 194 P CA 0.303 63.441 63.100 0.064 0.000 0.781 194 P CB 0.361 32.094 31.700 0.056 0.000 0.994 195 T N -0.342 114.253 114.554 0.068 0.000 2.652 195 T HA -0.228 4.123 4.350 0.002 0.000 0.267 195 T C 1.641 176.383 174.700 0.071 0.000 1.039 195 T CA 1.446 63.578 62.100 0.054 0.000 1.153 195 T CB -1.192 67.697 68.868 0.036 0.000 0.863 195 T HN 0.081 nan 8.240 nan 0.000 0.428 196 Y N 1.709 121.998 120.300 -0.017 0.000 2.128 196 Y HA -0.142 4.409 4.550 0.002 0.000 0.284 196 Y C 2.238 178.151 175.900 0.021 0.000 1.154 196 Y CA 1.125 59.215 58.100 -0.017 0.000 1.149 196 Y CB -0.570 37.852 38.460 -0.062 0.000 0.976 196 Y HN 0.103 nan 8.280 nan 0.000 0.505 197 L N -0.197 121.113 121.223 0.146 0.000 2.079 197 L HA -0.197 4.144 4.340 0.002 0.000 0.210 197 L C 2.142 179.014 176.870 0.003 0.000 1.081 197 L CA 2.645 57.528 54.840 0.072 0.000 0.752 197 L CB -1.124 41.005 42.059 0.116 0.000 0.896 197 L HN 0.301 nan 8.230 nan 0.000 0.433 198 T N -1.364 113.200 114.554 0.016 0.000 2.812 198 T HA -0.114 4.237 4.350 0.002 0.000 0.264 198 T C 1.962 176.683 174.700 0.034 0.000 1.042 198 T CA 1.477 63.593 62.100 0.027 0.000 1.140 198 T CB -0.357 68.523 68.868 0.020 0.000 0.870 198 T HN 0.194 nan 8.240 nan 0.000 0.445 199 V N 1.414 121.313 119.914 -0.024 0.000 2.295 199 V HA -0.175 3.946 4.120 0.002 0.000 0.246 199 V C 2.752 178.854 176.094 0.013 0.000 1.049 199 V CA 2.000 64.299 62.300 -0.002 0.000 1.024 199 V CB -0.852 30.935 31.823 -0.060 0.000 0.648 199 V HN 0.505 nan 8.190 nan 0.000 0.447 200 S N -0.419 115.188 115.700 -0.155 0.000 2.359 200 S HA -0.239 4.233 4.470 0.002 0.000 0.224 200 S C 2.077 176.694 174.600 0.029 0.000 1.035 200 S CA 2.479 60.590 58.200 -0.149 0.000 1.018 200 S CB -0.424 62.587 63.200 -0.315 0.000 0.876 200 S HN 0.698 nan 8.310 nan 0.000 0.448 201 T N 1.205 115.808 114.554 0.082 0.000 2.821 201 T HA -0.016 4.335 4.350 0.002 0.000 0.267 201 T C 1.345 176.204 174.700 0.264 0.000 1.046 201 T CA 1.321 63.535 62.100 0.190 0.000 1.139 201 T CB -0.507 68.426 68.868 0.108 0.000 0.871 201 T HN 0.521 nan 8.240 nan 0.000 0.454 202 F N 1.794 121.782 119.950 0.063 0.000 2.134 202 F HA -0.010 4.518 4.527 0.002 0.000 0.299 202 F C 1.863 177.714 175.800 0.084 0.000 1.097 202 F CA 1.103 59.143 58.000 0.068 0.000 1.264 202 F CB -0.456 38.561 39.000 0.029 0.000 1.001 202 F HN 0.042 nan 8.300 nan 0.000 0.479 203 L N 0.259 121.540 121.223 0.096 0.000 2.056 203 L HA -0.223 4.118 4.340 0.002 0.000 0.207 203 L C 2.574 179.406 176.870 -0.064 0.000 1.078 203 L CA 1.789 56.615 54.840 -0.023 0.000 0.749 203 L CB -0.796 41.289 42.059 0.044 0.000 0.901 203 L HN 0.120 nan 8.230 nan 0.000 0.433 204 K N -0.058 120.338 120.400 -0.008 0.000 2.097 204 K HA -0.197 4.125 4.320 0.002 0.000 0.206 204 K C 1.259 177.727 176.600 -0.219 0.000 1.049 204 K CA 1.504 57.736 56.287 -0.092 0.000 0.933 204 K CB -0.054 32.418 32.500 -0.047 0.000 0.717 204 K HN 0.213 nan 8.250 nan 0.000 0.442 205 Y N 0.041 120.275 120.300 -0.110 0.000 2.583 205 Y HA 0.224 4.775 4.550 0.002 0.000 0.294 205 Y C 0.941 176.735 175.900 -0.176 0.000 1.170 205 Y CA 0.346 58.378 58.100 -0.114 0.000 1.265 205 Y CB 0.777 39.191 38.460 -0.077 0.000 1.119 205 Y HN 0.350 nan 8.280 nan 0.000 0.522 206 G N -0.667 108.050 108.800 -0.138 0.000 2.137 206 G HA2 -0.308 3.653 3.960 0.002 0.000 0.237 206 G HA3 -0.308 3.653 3.960 0.002 0.000 0.237 206 G C 0.601 175.316 174.900 -0.309 0.000 1.002 206 G CA 0.209 45.207 45.100 -0.170 0.000 0.702 206 G HN 0.247 nan 8.290 nan 0.000 0.515 207 S N -1.822 113.484 115.700 -0.658 0.000 3.682 207 S HA -0.186 4.285 4.470 0.002 0.000 0.354 207 S C 0.601 174.738 174.600 -0.773 0.000 1.034 207 S CA 1.591 59.003 58.200 -1.312 0.000 1.084 207 S CB -1.353 61.544 63.200 -0.505 0.000 0.903 207 S HN 2.245 nan 8.310 nan 0.000 0.470 208 S N 0.131 115.534 115.700 -0.494 0.000 2.433 208 S HA 0.586 5.057 4.470 0.002 0.000 0.310 208 S C 1.126 175.818 174.600 0.154 0.000 1.097 208 S CA -0.956 57.206 58.200 -0.063 0.000 1.103 208 S CB 0.724 63.908 63.200 -0.027 0.000 0.992 208 S HN 0.392 nan 8.310 nan 0.000 0.469 209 L N 3.541 124.942 121.223 0.296 0.000 2.012 209 L HA -0.082 4.259 4.340 0.002 0.000 0.210 209 L C 2.487 179.428 176.870 0.118 0.000 1.073 209 L CA 1.262 56.258 54.840 0.260 0.000 0.748 209 L CB -0.357 41.804 42.059 0.169 0.000 0.891 209 L HN 0.648 nan 8.230 nan 0.000 0.431 210 E N 0.136 120.374 120.200 0.064 0.000 2.051 210 E HA -0.184 4.167 4.350 0.002 0.000 0.192 210 E C 1.932 178.524 176.600 -0.013 0.000 0.991 210 E CA 1.122 57.527 56.400 0.009 0.000 0.799 210 E CB -0.436 29.265 29.700 0.002 0.000 0.748 210 E HN 0.489 nan 8.360 nan 0.000 0.449 211 N N 0.047 118.744 118.700 -0.006 0.000 2.244 211 N HA -0.076 4.665 4.740 0.002 0.000 0.183 211 N C 1.779 177.189 175.510 -0.168 0.000 1.016 211 N CA 1.167 54.183 53.050 -0.058 0.000 0.866 211 N CB -0.499 38.001 38.487 0.022 0.000 0.980 211 N HN 0.132 nan 8.380 nan 0.000 0.430 212 T N 0.878 115.395 114.554 -0.062 0.000 2.732 212 T HA 0.008 4.359 4.350 0.002 0.000 0.261 212 T C 2.038 176.698 174.700 -0.067 0.000 1.040 212 T CA 1.275 63.341 62.100 -0.057 0.000 1.145 212 T CB -0.430 68.545 68.868 0.177 0.000 0.866 212 T HN 0.295 nan 8.240 nan 0.000 0.427 213 A N 2.022 124.830 122.820 -0.021 0.000 1.903 213 A HA -0.256 4.065 4.320 0.002 0.000 0.219 213 A C 2.214 179.758 177.584 -0.066 0.000 1.191 213 A CA 2.408 54.424 52.037 -0.036 0.000 0.638 213 A CB -0.691 18.281 19.000 -0.046 0.000 0.823 213 A HN 0.533 nan 8.150 nan 0.000 0.451 214 K N -0.986 119.362 120.400 -0.087 0.000 2.026 214 K HA -0.199 4.122 4.320 0.002 0.000 0.208 214 K C 2.010 178.540 176.600 -0.117 0.000 1.048 214 K CA 1.553 57.785 56.287 -0.091 0.000 0.929 214 K CB -0.185 32.264 32.500 -0.085 0.000 0.713 214 K HN 0.349 nan 8.250 nan 0.000 0.439 215 E N 0.791 120.867 120.200 -0.207 0.000 2.085 215 E HA -0.149 4.202 4.350 0.002 0.000 0.194 215 E C 1.844 178.369 176.600 -0.125 0.000 0.994 215 E CA 1.148 57.402 56.400 -0.243 0.000 0.801 215 E CB 0.017 29.398 29.700 -0.532 0.000 0.743 215 E HN 0.408 nan 8.360 nan 0.000 0.453 216 L N 0.435 121.602 121.223 -0.094 0.000 2.607 216 L HA 0.081 4.422 4.340 0.002 0.000 0.228 216 L C -0.073 176.785 176.870 -0.021 0.000 1.123 216 L CA -0.128 54.688 54.840 -0.040 0.000 0.890 216 L CB -0.053 41.995 42.059 -0.020 0.000 1.103 216 L HN -0.020 nan 8.230 nan 0.000 0.468 217 N N 0.671 119.354 118.700 -0.029 0.000 2.738 217 N HA -0.139 4.602 4.740 0.002 0.000 0.249 217 N C -0.486 175.025 175.510 0.001 0.000 1.047 217 N CA 1.097 54.138 53.050 -0.015 0.000 0.707 217 N CB -1.517 36.965 38.487 -0.008 0.000 0.937 217 N HN 0.335 nan 8.380 nan 0.000 0.545 218 V N -3.976 115.941 119.914 0.005 0.000 3.141 218 V HA 0.556 4.677 4.120 0.002 0.000 0.312 218 V C 0.650 176.772 176.094 0.048 0.000 1.157 218 V CA -1.087 61.235 62.300 0.035 0.000 1.041 218 V CB 2.473 34.321 31.823 0.042 0.000 1.071 218 V HN 0.285 nan 8.190 nan 0.000 0.441 219 H N 2.000 121.066 119.070 -0.007 0.000 2.815 219 H HA 0.278 4.835 4.556 0.002 0.000 0.350 219 H C -1.996 173.336 175.328 0.006 0.000 1.080 219 H CA -0.775 55.271 56.048 -0.004 0.000 1.433 219 H CB 2.125 31.881 29.762 -0.010 0.000 1.432 219 H HN 0.470 nan 8.280 nan 0.000 0.592 220 P HA -0.167 nan 4.420 nan 0.000 0.216 220 P C 1.108 178.518 177.300 0.182 0.000 1.150 220 P CA 1.270 64.387 63.100 0.028 0.000 0.843 220 P CB 0.378 32.037 31.700 -0.067 0.000 0.787 221 N N -1.465 117.491 118.700 0.426 0.000 2.205 221 N HA -0.104 4.638 4.740 0.002 0.000 0.186 221 N C 1.596 177.194 175.510 0.146 0.000 1.015 221 N CA 1.422 54.607 53.050 0.226 0.000 0.862 221 N CB -1.145 37.395 38.487 0.089 0.000 0.986 221 N HN 0.185 nan 8.380 nan 0.000 0.429 222 T N 0.451 115.096 114.554 0.152 0.000 2.812 222 T HA -0.001 4.350 4.350 0.002 0.000 0.264 222 T C 2.143 176.914 174.700 0.118 0.000 1.042 222 T CA 0.602 62.765 62.100 0.104 0.000 1.140 222 T CB -0.159 68.754 68.868 0.076 0.000 0.870 222 T HN -0.034 nan 8.240 nan 0.000 0.445 223 V N 1.395 121.360 119.914 0.085 0.000 2.295 223 V HA -0.180 3.941 4.120 0.002 0.000 0.246 223 V C 2.632 178.719 176.094 -0.012 0.000 1.049 223 V CA 1.654 63.973 62.300 0.032 0.000 1.024 223 V CB -0.573 31.268 31.823 0.030 0.000 0.648 223 V HN 0.340 nan 8.190 nan 0.000 0.447 224 R N -1.216 119.297 120.500 0.022 0.000 2.096 224 R HA -0.242 4.099 4.340 0.002 0.000 0.240 224 R C 2.371 178.682 176.300 0.018 0.000 1.139 224 R CA 2.431 58.529 56.100 -0.003 0.000 0.952 224 R CB -0.504 29.825 30.300 0.047 0.000 0.854 224 R HN 0.651 nan 8.270 nan 0.000 0.436 225 Y N 1.020 121.297 120.300 -0.039 0.000 2.145 225 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 225 Y C 2.221 178.095 175.900 -0.044 0.000 1.145 225 Y CA 1.742 59.820 58.100 -0.036 0.000 1.148 225 Y CB -0.029 38.416 38.460 -0.025 0.000 0.981 225 Y HN -0.032 nan 8.280 nan 0.000 0.507 226 R N -0.048 120.486 120.500 0.058 0.000 2.081 226 R HA -0.151 4.190 4.340 0.002 0.000 0.235 226 R C 2.260 178.484 176.300 -0.126 0.000 1.131 226 R CA 1.860 57.937 56.100 -0.039 0.000 0.960 226 R CB -0.536 29.783 30.300 0.031 0.000 0.856 226 R HN 0.387 nan 8.270 nan 0.000 0.436 227 L N 0.755 121.886 121.223 -0.153 0.000 2.083 227 L HA -0.178 4.163 4.340 0.002 0.000 0.209 227 L C 2.626 179.401 176.870 -0.159 0.000 1.083 227 L CA 1.361 56.085 54.840 -0.193 0.000 0.752 227 L CB -0.468 41.394 42.059 -0.328 0.000 0.899 227 L HN 0.183 nan 8.230 nan 0.000 0.433 228 K N 0.567 120.860 120.400 -0.178 0.000 2.057 228 K HA -0.226 4.096 4.320 0.002 0.000 0.207 228 K C 2.401 178.880 176.600 -0.202 0.000 1.049 228 K CA 1.281 57.463 56.287 -0.176 0.000 0.931 228 K CB -0.062 32.324 32.500 -0.190 0.000 0.714 228 K HN 0.103 nan 8.250 nan 0.000 0.440 229 R N 0.225 120.553 120.500 -0.287 0.000 2.091 229 R HA -0.135 4.206 4.340 0.002 0.000 0.238 229 R C 2.100 178.322 176.300 -0.130 0.000 1.136 229 R CA 1.503 57.455 56.100 -0.246 0.000 0.959 229 R CB -0.371 29.753 30.300 -0.295 0.000 0.856 229 R HN 0.296 nan 8.270 nan 0.000 0.437 230 A N 0.672 123.433 122.820 -0.099 0.000 1.972 230 A HA -0.086 4.235 4.320 0.002 0.000 0.219 230 A C 2.324 179.899 177.584 -0.016 0.000 1.169 230 A CA 1.598 53.612 52.037 -0.038 0.000 0.635 230 A CB -0.598 18.389 19.000 -0.022 0.000 0.810 230 A HN 0.555 nan 8.150 nan 0.000 0.446 231 A N -0.020 122.775 122.820 -0.041 0.000 1.902 231 A HA -0.173 4.148 4.320 0.002 0.000 0.217 231 A C 1.906 179.451 177.584 -0.065 0.000 1.181 231 A CA 1.646 53.663 52.037 -0.034 0.000 0.623 231 A CB -0.493 18.477 19.000 -0.049 0.000 0.818 231 A HN 0.641 nan 8.150 nan 0.000 0.443 232 E N -0.649 119.503 120.200 -0.081 0.000 2.072 232 E HA -0.140 4.211 4.350 0.002 0.000 0.191 232 E C 2.212 178.771 176.600 -0.068 0.000 0.985 232 E CA 1.678 58.028 56.400 -0.083 0.000 0.801 232 E CB -0.301 29.343 29.700 -0.093 0.000 0.750 232 E HN 0.846 nan 8.360 nan 0.000 0.452 233 T N -1.723 112.800 114.554 -0.050 0.000 3.014 233 T HA -0.059 4.292 4.350 0.002 0.000 0.263 233 T C 2.062 176.756 174.700 -0.010 0.000 1.078 233 T CA 1.365 63.446 62.100 -0.031 0.000 1.135 233 T CB -0.128 68.727 68.868 -0.022 0.000 0.895 233 T HN 0.213 nan 8.240 nan 0.000 0.480 234 T N -3.096 111.464 114.554 0.010 0.000 2.971 234 T HA 0.509 4.860 4.350 0.002 0.000 0.252 234 T C 1.943 176.600 174.700 -0.071 0.000 1.022 234 T CA 0.733 62.879 62.100 0.076 0.000 0.980 234 T CB -0.083 68.923 68.868 0.231 0.000 1.044 234 T HN 0.899 nan 8.240 nan 0.000 0.501 235 G N 0.724 109.416 108.800 -0.179 0.000 2.176 235 G HA2 -0.204 3.757 3.960 0.002 0.000 0.253 235 G HA3 -0.204 3.757 3.960 0.002 0.000 0.253 235 G C -0.261 174.295 174.900 -0.572 0.000 0.979 235 G CA -0.116 44.730 45.100 -0.423 0.000 0.641 235 G HN 0.603 nan 8.290 nan 0.000 0.530 236 W N 0.812 122.112 121.300 -0.000 0.000 2.417 236 W HA 0.611 5.272 4.660 0.002 0.000 0.315 236 W C -0.535 175.984 176.519 -0.001 0.000 1.045 236 W CA -1.036 56.315 57.345 0.010 0.000 1.221 236 W CB 1.427 30.900 29.460 0.021 0.000 1.309 236 W HN 0.045 nan 8.180 nan 0.000 0.453 237 D N 2.395 122.926 120.400 0.219 0.000 2.396 237 D HA 0.293 4.934 4.640 0.002 0.000 0.225 237 D C 1.034 177.418 176.300 0.140 0.000 1.121 237 D CA -0.037 54.031 54.000 0.114 0.000 0.853 237 D CB 1.686 42.526 40.800 0.068 0.000 1.043 237 D HN 0.475 nan 8.370 nan 0.000 0.500 238 A N 2.917 125.794 122.820 0.095 0.000 2.070 238 A HA -0.155 4.166 4.320 0.002 0.000 0.220 238 A C 1.947 179.678 177.584 0.245 0.000 1.159 238 A CA 1.930 54.062 52.037 0.157 0.000 0.656 238 A CB -0.659 18.399 19.000 0.096 0.000 0.800 238 A HN 0.650 nan 8.150 nan 0.000 0.453 239 T N -2.567 112.063 114.554 0.126 0.000 3.085 239 T HA -0.014 4.337 4.350 0.002 0.000 0.263 239 T C 0.528 175.330 174.700 0.169 0.000 1.127 239 T CA 0.623 62.834 62.100 0.185 0.000 1.103 239 T CB -0.293 68.622 68.868 0.078 0.000 0.921 239 T HN 0.444 nan 8.240 nan 0.000 0.510 240 D N 1.842 122.333 120.400 0.152 0.000 2.232 240 D HA 0.217 4.858 4.640 0.002 0.000 0.242 240 D C -1.879 174.511 176.300 0.150 0.000 1.093 240 D CA -2.264 51.818 54.000 0.137 0.000 0.845 240 D CB 2.327 43.207 40.800 0.132 0.000 1.124 240 D HN -0.064 nan 8.370 nan 0.000 0.467 241 P HA -0.154 nan 4.420 nan 0.000 0.216 241 P C 1.231 178.609 177.300 0.130 0.000 1.150 241 P CA 1.056 64.221 63.100 0.107 0.000 0.837 241 P CB 0.266 32.008 31.700 0.069 0.000 0.786 242 R N 0.498 121.081 120.500 0.138 0.000 2.066 242 R HA -0.121 4.220 4.340 0.002 0.000 0.232 242 R C 1.595 178.022 176.300 0.211 0.000 1.131 242 R CA 1.997 58.200 56.100 0.171 0.000 0.955 242 R CB -1.553 28.850 30.300 0.173 0.000 0.851 242 R HN 0.041 nan 8.270 nan 0.000 0.432 243 D N 0.230 120.778 120.400 0.247 0.000 2.144 243 D HA -0.064 4.577 4.640 0.002 0.000 0.199 243 D C 1.703 178.083 176.300 0.133 0.000 0.984 243 D CA 1.700 55.878 54.000 0.296 0.000 0.834 243 D CB -0.413 40.641 40.800 0.423 0.000 0.955 243 D HN 0.400 nan 8.370 nan 0.000 0.465 244 A N 0.050 122.964 122.820 0.157 0.000 1.933 244 A HA -0.224 4.097 4.320 0.002 0.000 0.218 244 A C 2.154 179.785 177.584 0.078 0.000 1.175 244 A CA 1.265 53.379 52.037 0.129 0.000 0.628 244 A CB -1.023 18.074 19.000 0.162 0.000 0.814 244 A HN 0.365 nan 8.150 nan 0.000 0.444 245 Y N 0.758 121.044 120.300 -0.022 0.000 2.181 245 Y HA -0.169 4.382 4.550 0.002 0.000 0.288 245 Y C 2.265 178.086 175.900 -0.130 0.000 1.146 245 Y CA 1.800 59.864 58.100 -0.059 0.000 1.164 245 Y CB -0.450 37.985 38.460 -0.043 0.000 0.982 245 Y HN 0.060 nan 8.280 nan 0.000 0.515 246 V N 0.613 120.322 119.914 -0.343 0.000 2.287 246 V HA -0.344 3.777 4.120 0.002 0.000 0.248 246 V C 2.520 178.301 176.094 -0.521 0.000 1.053 246 V CA 2.184 64.107 62.300 -0.628 0.000 1.027 246 V CB -0.912 30.260 31.823 -1.084 0.000 0.646 246 V HN 0.446 nan 8.190 nan 0.000 0.447 247 L N -0.343 120.679 121.223 -0.335 0.000 2.046 247 L HA -0.182 4.159 4.340 0.002 0.000 0.208 247 L C 2.668 179.457 176.870 -0.134 0.000 1.077 247 L CA 2.037 56.771 54.840 -0.178 0.000 0.747 247 L CB -1.022 41.016 42.059 -0.034 0.000 0.896 247 L HN 0.350 nan 8.230 nan 0.000 0.432 248 T N -1.228 113.241 114.554 -0.141 0.000 2.720 248 T HA -0.202 4.150 4.350 0.002 0.000 0.268 248 T C 1.873 176.473 174.700 -0.166 0.000 1.037 248 T CA 1.973 64.004 62.100 -0.115 0.000 1.144 248 T CB -0.339 68.478 68.868 -0.085 0.000 0.864 248 T HN 0.374 nan 8.240 nan 0.000 0.444 249 T N 1.952 116.322 114.554 -0.306 0.000 2.708 249 T HA -0.001 4.351 4.350 0.002 0.000 0.266 249 T C 2.438 177.028 174.700 -0.183 0.000 1.037 249 T CA 1.125 63.044 62.100 -0.301 0.000 1.146 249 T CB -0.595 67.993 68.868 -0.467 0.000 0.865 249 T HN 0.438 nan 8.240 nan 0.000 0.435 250 A N 1.364 124.086 122.820 -0.164 0.000 1.908 250 A HA -0.031 4.290 4.320 0.002 0.000 0.218 250 A C 2.309 179.920 177.584 0.045 0.000 1.181 250 A CA 1.275 53.287 52.037 -0.042 0.000 0.627 250 A CB -0.896 18.100 19.000 -0.008 0.000 0.818 250 A HN 0.486 nan 8.150 nan 0.000 0.445 251 L N -1.034 120.232 121.223 0.072 0.000 2.093 251 L HA -0.181 4.160 4.340 0.002 0.000 0.208 251 L C 3.111 179.996 176.870 0.025 0.000 1.085 251 L CA 0.970 55.913 54.840 0.172 0.000 0.755 251 L CB -0.643 41.489 42.059 0.121 0.000 0.904 251 L HN 0.458 nan 8.230 nan 0.000 0.435 252 A N 0.543 123.339 122.820 -0.040 0.000 1.858 252 A HA -0.190 4.131 4.320 0.002 0.000 0.216 252 A C 2.177 179.686 177.584 -0.125 0.000 1.190 252 A CA 1.383 53.377 52.037 -0.071 0.000 0.617 252 A CB -0.510 18.444 19.000 -0.078 0.000 0.827 252 A HN 0.229 nan 8.150 nan 0.000 0.443 253 I N 0.133 120.617 120.570 -0.142 0.000 2.118 253 I HA -0.256 3.915 4.170 0.002 0.000 0.241 253 I C 2.740 178.679 176.117 -0.296 0.000 1.070 253 I CA 1.805 62.998 61.300 -0.177 0.000 1.327 253 I CB -2.049 35.882 38.000 -0.116 0.000 1.034 253 I HN 0.370 nan 8.210 nan 0.000 0.405 254 G N 0.972 109.469 108.800 -0.505 0.000 2.446 254 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 254 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 254 G C 1.350 175.831 174.900 -0.699 0.000 1.168 254 G CA 0.274 44.609 45.100 -1.274 0.000 0.771 254 G HN 0.321 nan 8.290 nan 0.000 0.551 258 D N 0.598 120.955 120.400 -0.071 0.000 2.354 258 D HA 0.122 4.763 4.640 0.002 0.000 0.209 258 D C 0.268 176.580 176.300 0.020 0.000 1.015 258 D CA 0.505 54.525 54.000 0.034 0.000 0.867 258 D CB 0.483 41.378 40.800 0.157 0.000 0.933 258 D HN 0.142 nan 8.370 nan 0.000 0.520 259 R N 0.000 120.496 120.500 -0.007 0.000 2.786 259 R HA 0.000 4.341 4.340 0.002 0.000 0.208 259 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 259 R CB 0.000 30.310 30.300 0.016 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535