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 1kp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE TGSRHHHHHH SRKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG DATA SEQUENCE KLTLKFICTT GKLPVPWPTL VTTFXXXVQC FSRYPDHMKR HDFFKSAMPE DATA SEQUENCE GYVQERTISF KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK DATA SEQUENCE LEYNYNSHNV YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD DATA SEQUENCE GPVLLPDNHY LSTQSALSKD PNEKRDHMVL LEFVTAAGLV PRGTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.743 174.700 0.072 0.000 1.109 1 T CA 0.000 62.141 62.100 0.069 0.000 1.349 1 T CB 0.000 68.900 68.868 0.053 0.000 0.612 2 G N -1.965 106.871 108.800 0.060 0.000 3.859 2 G HA2 0.564 4.524 3.960 0.000 0.000 0.220 2 G HA3 0.564 4.524 3.960 0.000 0.000 0.220 2 G C 0.673 175.594 174.900 0.034 0.000 0.892 2 G CA 1.628 46.757 45.100 0.048 0.000 0.858 2 G HN 2.156 nan 8.290 nan 0.000 0.625 3 S N -1.592 114.134 115.700 0.043 0.000 2.551 3 S HA 0.746 5.217 4.470 0.000 0.000 0.236 3 S C 0.418 175.038 174.600 0.035 0.000 0.915 3 S CA 1.540 59.760 58.200 0.034 0.000 1.525 3 S CB 0.207 63.430 63.200 0.038 0.000 1.256 3 S HN 1.835 nan 8.310 nan 0.000 0.641 4 R N -0.442 120.082 120.500 0.040 0.000 2.907 4 R HA 0.657 4.997 4.340 0.000 0.000 0.246 4 R C -0.763 175.562 176.300 0.041 0.000 1.082 4 R CA 0.296 56.416 56.100 0.033 0.000 1.003 4 R CB -1.376 28.940 30.300 0.026 0.000 1.261 4 R HN 1.684 nan 8.270 nan 0.000 0.474 5 H N -0.990 118.100 119.070 0.033 0.000 2.467 5 H HA 0.852 5.408 4.556 0.000 0.000 0.331 5 H C 0.576 175.928 175.328 0.039 0.000 1.120 5 H CA 0.366 56.438 56.048 0.039 0.000 1.270 5 H CB 0.536 30.317 29.762 0.031 0.000 1.466 5 H HN 1.886 nan 8.280 nan 0.000 0.504 6 H N -1.371 117.732 119.070 0.056 0.000 2.629 6 H HA 0.550 5.107 4.556 0.000 0.000 0.357 6 H C 0.657 176.006 175.328 0.035 0.000 1.121 6 H CA 0.323 56.404 56.048 0.056 0.000 1.406 6 H CB -0.313 29.509 29.762 0.100 0.000 1.456 6 H HN 1.407 nan 8.280 nan 0.000 0.579 7 H N -0.676 118.406 119.070 0.020 0.000 2.499 7 H HA 0.597 5.153 4.556 0.000 0.000 0.262 7 H C 1.053 176.384 175.328 0.004 0.000 1.363 7 H CA 0.975 57.030 56.048 0.012 0.000 1.072 7 H CB -1.855 27.911 29.762 0.007 0.000 1.602 7 H HN 2.230 nan 8.280 nan 0.000 0.526 8 H N -3.747 115.325 119.070 0.003 0.000 4.512 8 H HA 0.152 4.708 4.556 0.000 0.000 0.252 8 H C 0.465 175.771 175.328 -0.037 0.000 0.544 8 H CA 1.442 57.480 56.048 -0.015 0.000 0.682 8 H CB -1.571 28.185 29.762 -0.010 0.000 0.983 8 H HN 2.085 nan 8.280 nan 0.000 0.303 9 H N -1.681 117.352 119.070 -0.063 0.000 3.980 9 H HA 0.962 5.519 4.556 0.000 0.000 0.225 9 H C 2.166 177.460 175.328 -0.057 0.000 1.531 9 H CA 2.441 58.441 56.048 -0.079 0.000 1.357 9 H CB -0.450 29.226 29.762 -0.143 0.000 0.873 9 H HN 3.156 nan 8.280 nan 0.000 0.645 10 H N -1.692 117.338 119.070 -0.066 0.000 3.427 10 H HA 0.388 4.944 4.556 0.000 0.000 0.341 10 H C 0.215 175.517 175.328 -0.044 0.000 1.379 10 H CA 1.003 57.022 56.048 -0.048 0.000 1.399 10 H CB -2.274 nan 29.762 nan 0.000 1.375 10 H HN 1.997 nan 8.280 nan 0.000 0.465 11 S N -1.903 113.763 115.700 -0.055 0.000 2.486 11 S HA 0.720 5.190 4.470 0.000 0.000 0.184 11 S C -0.359 174.203 174.600 -0.064 0.000 0.774 11 S CA 0.590 58.759 58.200 -0.051 0.000 0.995 11 S CB -0.135 63.038 63.200 -0.045 0.000 1.427 11 S HN 2.245 nan 8.310 nan 0.000 0.398 12 R N 0.687 121.154 120.500 -0.055 0.000 2.637 12 R HA 0.969 5.310 4.340 0.000 0.000 0.291 12 R C 0.196 176.473 176.300 -0.039 0.000 0.963 12 R CA -0.377 55.690 56.100 -0.055 0.000 0.901 12 R CB 1.254 31.522 30.300 -0.054 0.000 1.160 12 R HN 0.768 nan 8.270 nan 0.000 0.457 13 K N 0.075 120.456 120.400 -0.032 0.000 2.159 13 K HA 0.014 4.334 4.320 0.000 0.000 0.154 13 K C 1.804 178.400 176.600 -0.008 0.000 2.479 13 K CA 1.277 57.549 56.287 -0.025 0.000 1.260 13 K CB -0.603 31.878 32.500 -0.032 0.000 2.751 13 K HN 0.750 nan 8.250 nan 0.000 0.414 14 G N 1.542 110.348 108.800 0.009 0.000 2.450 14 G HA2 -0.313 3.648 3.960 0.000 0.000 0.220 14 G HA3 -0.313 3.648 3.960 0.000 0.000 0.220 14 G C 1.230 176.238 174.900 0.181 0.000 1.130 14 G CA 1.403 46.554 45.100 0.086 0.000 0.760 14 G HN 0.575 nan 8.290 nan 0.000 0.557 15 E N 0.626 120.874 120.200 0.080 0.000 2.097 15 E HA -0.224 4.126 4.350 0.000 0.000 0.196 15 E C 2.191 178.876 176.600 0.141 0.000 1.000 15 E CA 1.440 57.889 56.400 0.082 0.000 0.804 15 E CB -0.213 29.484 29.700 -0.005 0.000 0.740 15 E HN 0.631 nan 8.360 nan 0.000 0.454 16 E N 0.101 120.341 120.200 0.067 0.000 2.265 16 E HA -0.155 4.196 4.350 0.000 0.000 0.196 16 E C 2.109 178.716 176.600 0.011 0.000 0.996 16 E CA 0.675 57.095 56.400 0.033 0.000 0.832 16 E CB -0.053 29.640 29.700 -0.012 0.000 0.756 16 E HN 0.414 nan 8.360 nan 0.000 0.491 17 L N -0.364 120.853 121.223 -0.010 0.000 2.465 17 L HA -0.055 4.286 4.340 0.000 0.000 0.224 17 L C 1.036 177.740 176.870 -0.277 0.000 1.145 17 L CA 0.517 55.212 54.840 -0.241 0.000 0.834 17 L CB -0.004 41.748 42.059 -0.512 0.000 0.944 17 L HN 0.080 nan 8.230 nan 0.000 0.451 18 F N -1.274 118.696 119.950 0.034 0.000 2.647 18 F HA 0.064 4.591 4.527 0.000 0.000 0.300 18 F C 2.188 178.044 175.800 0.093 0.000 1.106 18 F CA 0.113 58.162 58.000 0.082 0.000 1.313 18 F CB -0.381 38.627 39.000 0.012 0.000 1.007 18 F HN -0.005 nan 8.300 nan 0.000 0.536 19 T N -2.798 111.857 114.554 0.169 0.000 3.035 19 T HA 0.243 4.594 4.350 0.000 0.000 0.268 19 T C 1.139 175.922 174.700 0.139 0.000 1.109 19 T CA 0.761 62.939 62.100 0.129 0.000 1.119 19 T CB -0.167 68.746 68.868 0.074 0.000 0.900 19 T HN 0.202 nan 8.240 nan 0.000 0.503 20 G N 0.311 109.196 108.800 0.141 0.000 3.042 20 G HA2 0.561 4.521 3.960 0.000 0.000 0.278 20 G HA3 0.561 4.521 3.960 0.000 0.000 0.278 20 G C -1.092 173.919 174.900 0.184 0.000 1.371 20 G CA -0.835 44.352 45.100 0.146 0.000 1.009 20 G HN 0.192 nan 8.290 nan 0.000 0.523 21 V N 0.161 120.164 119.914 0.148 0.000 2.529 21 V HA 0.264 4.384 4.120 0.000 0.000 0.292 21 V C 0.053 176.222 176.094 0.124 0.000 1.028 21 V CA -0.023 62.356 62.300 0.131 0.000 1.074 21 V CB 0.877 32.738 31.823 0.064 0.000 0.958 21 V HN 0.385 nan 8.190 nan 0.000 0.481 22 V N 8.002 128.019 119.914 0.172 0.000 2.448 22 V HA 0.396 4.517 4.120 0.000 0.000 0.295 22 V C -2.124 174.018 176.094 0.079 0.000 1.025 22 V CA -1.834 60.576 62.300 0.183 0.000 0.859 22 V CB 2.151 34.180 31.823 0.345 0.000 0.988 22 V HN 0.751 nan 8.190 nan 0.000 0.431 23 P HA 0.309 nan 4.420 nan 0.000 0.271 23 P C -0.820 176.461 177.300 -0.031 0.000 1.216 23 P CA 0.132 63.219 63.100 -0.021 0.000 0.771 23 P CB 1.098 32.793 31.700 -0.009 0.000 0.864 24 I N 3.603 124.119 120.570 -0.091 0.000 2.441 24 I HA 0.406 4.576 4.170 0.000 0.000 0.295 24 I C 0.189 176.257 176.117 -0.081 0.000 0.994 24 I CA -1.015 60.238 61.300 -0.078 0.000 1.144 24 I CB 2.081 39.999 38.000 -0.136 0.000 1.314 24 I HN 0.195 nan 8.210 nan 0.000 0.445 25 L N 7.269 128.465 121.223 -0.046 0.000 2.381 25 L HA 0.633 4.973 4.340 0.000 0.000 0.274 25 L C -1.422 175.450 176.870 0.003 0.000 0.988 25 L CA -0.569 54.247 54.840 -0.040 0.000 0.824 25 L CB 1.933 43.974 42.059 -0.030 0.000 1.263 25 L HN 0.314 nan 8.230 nan 0.000 0.410 26 V N 4.486 124.411 119.914 0.017 0.000 2.495 26 V HA 0.565 4.686 4.120 0.000 0.000 0.298 26 V C -0.571 175.571 176.094 0.081 0.000 1.031 26 V CA -0.677 61.682 62.300 0.099 0.000 0.871 26 V CB 2.023 33.990 31.823 0.241 0.000 0.988 26 V HN 0.662 nan 8.190 nan 0.000 0.432 27 E N 4.587 124.843 120.200 0.093 0.000 2.241 27 E HA 0.491 4.841 4.350 0.000 0.000 0.263 27 E C -1.608 175.055 176.600 0.105 0.000 0.882 27 E CA -0.585 55.862 56.400 0.079 0.000 0.769 27 E CB 2.801 32.529 29.700 0.047 0.000 1.185 27 E HN 0.393 nan 8.360 nan 0.000 0.415 28 L N 2.806 124.100 121.223 0.119 0.000 2.386 28 L HA 0.572 4.912 4.340 0.000 0.000 0.271 28 L C -1.256 175.605 176.870 -0.016 0.000 0.993 28 L CA -0.462 54.445 54.840 0.111 0.000 0.819 28 L CB 1.884 44.123 42.059 0.301 0.000 1.294 28 L HN 0.430 nan 8.230 nan 0.000 0.414 29 D N 2.855 123.195 120.400 -0.101 0.000 2.481 29 D HA 0.705 5.345 4.640 0.000 0.000 0.246 29 D C -0.386 175.696 176.300 -0.362 0.000 1.109 29 D CA 0.007 53.883 54.000 -0.207 0.000 0.845 29 D CB 1.957 42.686 40.800 -0.119 0.000 1.160 29 D HN 0.807 nan 8.370 nan 0.000 0.534 30 G N 1.832 110.186 108.800 -0.744 0.000 2.605 30 G HA2 0.516 4.476 3.960 0.000 0.000 0.296 30 G HA3 0.516 4.476 3.960 0.000 0.000 0.296 30 G C -1.540 172.942 174.900 -0.697 0.000 1.304 30 G CA -0.645 43.919 45.100 -0.893 0.000 0.941 30 G HN 0.394 nan 8.290 nan 0.000 0.475 31 D N 0.173 120.411 120.400 -0.270 0.000 2.616 31 D HA 0.388 5.029 4.640 0.000 0.000 0.238 31 D C -1.277 175.074 176.300 0.084 0.000 1.354 31 D CA -0.231 53.753 54.000 -0.027 0.000 0.970 31 D CB 1.881 42.657 40.800 -0.039 0.000 1.369 31 D HN 0.174 nan 8.370 nan 0.000 0.585 32 V N 4.565 124.596 119.914 0.195 0.000 2.407 32 V HA 0.321 4.441 4.120 0.000 0.000 0.291 32 V C 0.283 176.432 176.094 0.092 0.000 1.018 32 V CA -0.789 61.581 62.300 0.116 0.000 0.842 32 V CB 1.149 32.970 31.823 -0.004 0.000 0.996 32 V HN 0.680 nan 8.190 nan 0.000 0.426 33 N N 4.228 122.980 118.700 0.088 0.000 2.727 33 N HA -0.212 4.529 4.740 0.000 0.000 0.249 33 N C 1.179 176.570 175.510 -0.199 0.000 1.048 33 N CA 1.743 54.806 53.050 0.022 0.000 0.714 33 N CB -0.962 37.582 38.487 0.094 0.000 0.959 33 N HN 1.424 nan 8.380 nan 0.000 0.544 34 G N -1.627 107.097 108.800 -0.127 0.000 2.205 34 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 34 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 34 G C -0.241 174.541 174.900 -0.197 0.000 0.980 34 G CA 0.482 45.472 45.100 -0.183 0.000 0.632 34 G HN 0.658 nan 8.290 nan 0.000 0.533 35 H N 1.745 120.848 119.070 0.054 0.000 2.911 35 H HA 0.336 4.892 4.556 0.001 0.000 0.273 35 H C 0.704 176.144 175.328 0.186 0.000 1.157 35 H CA 0.112 56.205 56.048 0.075 0.000 1.402 35 H CB 0.376 30.147 29.762 0.016 0.000 1.463 35 H HN 0.382 nan 8.280 nan 0.000 0.475 36 K N 3.565 124.101 120.400 0.228 0.000 2.218 36 K HA 0.378 4.698 4.320 0.000 0.000 0.276 36 K C -0.183 176.592 176.600 0.291 0.000 1.022 36 K CA -0.164 56.223 56.287 0.167 0.000 0.946 36 K CB 0.952 33.484 32.500 0.054 0.000 1.000 36 K HN 0.445 nan 8.250 nan 0.000 0.468 37 F N -2.342 117.603 119.950 -0.007 0.000 2.773 37 F HA 0.521 5.048 4.527 0.001 0.000 0.314 37 F C -1.044 174.757 175.800 0.002 0.000 1.160 37 F CA -1.102 56.893 58.000 -0.009 0.000 0.920 37 F CB 1.450 40.426 39.000 -0.040 0.000 1.323 37 F HN 0.367 nan 8.300 nan 0.000 0.457 38 S N 0.644 116.426 115.700 0.136 0.000 2.569 38 S HA 0.902 5.372 4.470 0.000 0.000 0.280 38 S C -2.019 172.708 174.600 0.212 0.000 1.111 38 S CA -0.484 57.748 58.200 0.054 0.000 0.887 38 S CB 1.963 65.184 63.200 0.036 0.000 1.095 38 S HN 0.853 nan 8.310 nan 0.000 0.476 39 V N 2.462 122.492 119.914 0.195 0.000 2.888 39 V HA 0.672 4.793 4.120 0.000 0.000 0.309 39 V C -0.652 175.537 176.094 0.158 0.000 1.114 39 V CA -0.652 61.802 62.300 0.257 0.000 0.940 39 V CB 2.241 34.302 31.823 0.397 0.000 1.021 39 V HN 0.865 nan 8.190 nan 0.000 0.426 40 S N 1.612 117.398 115.700 0.143 0.000 2.521 40 S HA 0.892 5.362 4.470 0.000 0.000 0.295 40 S C 0.000 174.626 174.600 0.043 0.000 1.098 40 S CA -0.448 57.796 58.200 0.074 0.000 0.999 40 S CB 1.954 65.181 63.200 0.045 0.000 1.034 40 S HN 1.204 nan 8.310 nan 0.000 0.483 41 G N 1.455 110.239 108.800 -0.027 0.000 2.620 41 G HA2 0.719 4.679 3.960 0.000 0.000 0.301 41 G HA3 0.719 4.679 3.960 0.000 0.000 0.301 41 G C -1.642 173.081 174.900 -0.296 0.000 1.347 41 G CA -0.613 44.306 45.100 -0.301 0.000 0.971 41 G HN 0.567 nan 8.290 nan 0.000 0.488 42 E N -0.713 119.253 120.200 -0.389 0.000 2.408 42 E HA 0.733 5.084 4.350 0.000 0.000 0.275 42 E C -0.064 176.351 176.600 -0.307 0.000 0.935 42 E CA -0.670 55.572 56.400 -0.264 0.000 0.775 42 E CB 2.831 32.426 29.700 -0.174 0.000 1.277 42 E HN 1.009 nan 8.360 nan 0.000 0.455 43 G N 0.872 109.532 108.800 -0.233 0.000 2.356 43 G HA2 0.252 4.212 3.960 0.000 0.000 0.281 43 G HA3 0.252 4.212 3.960 0.000 0.000 0.281 43 G C -1.512 173.266 174.900 -0.203 0.000 1.246 43 G CA -0.701 44.261 45.100 -0.231 0.000 0.889 43 G HN 0.399 nan 8.290 nan 0.000 0.486 44 E N -1.362 118.700 120.200 -0.229 0.000 2.369 44 E HA 0.611 4.962 4.350 0.000 0.000 0.270 44 E C -0.668 175.701 176.600 -0.385 0.000 0.909 44 E CA -0.882 55.376 56.400 -0.238 0.000 0.775 44 E CB 2.628 32.236 29.700 -0.155 0.000 1.270 44 E HN 0.882 nan 8.360 nan 0.000 0.445 45 G N 0.839 109.341 108.800 -0.496 0.000 2.701 45 G HA2 0.395 4.355 3.960 0.000 0.000 0.300 45 G HA3 0.395 4.355 3.960 0.000 0.000 0.300 45 G C -1.586 173.223 174.900 -0.151 0.000 1.410 45 G CA -0.344 44.269 45.100 -0.811 0.000 1.014 45 G HN 0.341 nan 8.290 nan 0.000 0.509 46 D N 1.776 122.241 120.400 0.109 0.000 2.378 46 D HA 0.466 5.106 4.640 0.000 0.000 0.265 46 D C 1.257 177.829 176.300 0.454 0.000 1.229 46 D CA -0.018 54.192 54.000 0.351 0.000 0.914 46 D CB 1.405 42.392 40.800 0.311 0.000 1.140 46 D HN 0.398 nan 8.370 nan 0.000 0.516 47 A N 2.070 125.237 122.820 0.578 0.000 1.986 47 A HA -0.180 4.140 4.320 0.000 0.000 0.220 47 A C 2.032 179.743 177.584 0.213 0.000 1.171 47 A CA 1.756 54.033 52.037 0.401 0.000 0.640 47 A CB -0.433 18.760 19.000 0.322 0.000 0.811 47 A HN 0.525 nan 8.150 nan 0.000 0.451 48 T N -1.429 113.214 114.554 0.148 0.000 2.822 48 T HA -0.178 4.172 4.350 0.000 0.000 0.270 48 T C 0.895 175.328 174.700 -0.444 0.000 1.064 48 T CA 1.950 63.938 62.100 -0.186 0.000 1.131 48 T CB -0.394 68.274 68.868 -0.334 0.000 0.858 48 T HN 0.725 nan 8.240 nan 0.000 0.483 49 Y N -0.931 119.467 120.300 0.165 0.000 2.527 49 Y HA 0.461 5.012 4.550 0.000 0.000 0.247 49 Y C 1.629 177.662 175.900 0.221 0.000 1.138 49 Y CA -0.612 57.592 58.100 0.174 0.000 1.228 49 Y CB 0.137 38.711 38.460 0.189 0.000 1.252 49 Y HN 0.159 nan 8.280 nan 0.000 0.531 50 G N 1.515 110.493 108.800 0.297 0.000 2.225 50 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 50 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 50 G C 0.150 175.182 174.900 0.220 0.000 1.024 50 G CA 0.541 45.791 45.100 0.251 0.000 0.784 50 G HN 0.360 nan 8.290 nan 0.000 0.507 51 K N -0.193 120.315 120.400 0.179 0.000 2.182 51 K HA 0.737 5.058 4.320 0.000 0.000 0.262 51 K C -0.159 176.324 176.600 -0.195 0.000 0.957 51 K CA -1.103 55.102 56.287 -0.135 0.000 0.842 51 K CB 0.798 33.252 32.500 -0.077 0.000 1.099 51 K HN 0.650 nan 8.250 nan 0.000 0.438 52 L N 0.406 121.433 121.223 -0.326 0.000 2.472 52 L HA 0.589 4.929 4.340 0.000 0.000 0.260 52 L C -1.033 175.665 176.870 -0.285 0.000 0.963 52 L CA -0.552 54.101 54.840 -0.312 0.000 0.829 52 L CB 1.761 43.639 42.059 -0.302 0.000 1.348 52 L HN 0.617 nan 8.230 nan 0.000 0.408 53 T N 1.056 115.455 114.554 -0.258 0.000 2.841 53 T HA 0.874 5.224 4.350 0.000 0.000 0.285 53 T C -0.627 173.930 174.700 -0.238 0.000 0.991 53 T CA -0.526 61.445 62.100 -0.216 0.000 0.966 53 T CB 1.097 69.853 68.868 -0.187 0.000 0.962 53 T HN 0.731 nan 8.240 nan 0.000 0.438 54 L N 1.786 122.858 121.223 -0.252 0.000 2.409 54 L HA 0.676 5.017 4.340 0.000 0.000 0.262 54 L C -0.562 175.985 176.870 -0.537 0.000 0.992 54 L CA -1.063 53.509 54.840 -0.447 0.000 0.817 54 L CB 2.854 44.587 42.059 -0.543 0.000 1.350 54 L HN 0.650 nan 8.230 nan 0.000 0.411 55 K N 1.793 121.789 120.400 -0.673 0.000 2.376 55 K HA 0.651 4.971 4.320 0.000 0.000 0.257 55 K C -1.793 174.381 176.600 -0.711 0.000 0.939 55 K CA -0.421 55.567 56.287 -0.498 0.000 0.809 55 K CB 1.331 33.672 32.500 -0.266 0.000 1.121 55 K HN 0.294 nan 8.250 nan 0.000 0.425 56 F N 4.149 123.982 119.950 -0.195 0.000 2.492 56 F HA 0.555 5.082 4.527 0.000 0.000 0.327 56 F C 0.063 175.791 175.800 -0.119 0.000 1.079 56 F CA -0.817 57.052 58.000 -0.217 0.000 0.967 56 F CB 1.485 40.300 39.000 -0.310 0.000 1.169 56 F HN 0.223 nan 8.300 nan 0.000 0.472 57 I N 2.138 122.847 120.570 0.231 0.000 2.534 57 I HA 0.197 4.367 4.170 0.000 0.000 0.288 57 I C -1.121 175.244 176.117 0.413 0.000 1.077 57 I CA -0.696 60.773 61.300 0.282 0.000 1.051 57 I CB 1.938 40.011 38.000 0.122 0.000 1.234 57 I HN 0.602 nan 8.210 nan 0.000 0.425 58 C N 5.689 125.316 119.300 0.546 0.000 2.416 58 C HA 0.180 4.640 4.460 0.000 0.000 0.355 58 C C 1.814 176.948 174.990 0.240 0.000 1.211 58 C CA -0.150 59.099 59.018 0.385 0.000 1.699 58 C CB -0.836 27.082 27.740 0.297 0.000 2.310 58 C HN 0.945 nan 8.230 nan 0.000 0.539 59 T N 0.822 115.490 114.554 0.190 0.000 3.160 59 T HA -0.067 4.284 4.350 0.000 0.000 0.257 59 T C 1.191 175.954 174.700 0.105 0.000 1.147 59 T CA 1.271 63.446 62.100 0.125 0.000 1.064 59 T CB -0.418 68.508 68.868 0.096 0.000 0.949 59 T HN 0.849 nan 8.240 nan 0.000 0.526 60 T N -2.501 112.127 114.554 0.124 0.000 3.054 60 T HA 0.637 4.988 4.350 0.000 0.000 0.255 60 T C 1.235 175.985 174.700 0.083 0.000 1.035 60 T CA 0.128 62.289 62.100 0.102 0.000 0.941 60 T CB 0.284 69.228 68.868 0.127 0.000 1.026 60 T HN 0.761 nan 8.240 nan 0.000 0.533 61 G N 1.584 110.434 108.800 0.083 0.000 2.246 61 G HA2 0.057 4.017 3.960 0.000 0.000 0.196 61 G HA3 0.057 4.017 3.960 0.000 0.000 0.196 61 G C -1.300 173.629 174.900 0.048 0.000 1.180 61 G CA -0.539 44.594 45.100 0.055 0.000 1.291 61 G HN 0.539 nan 8.290 nan 0.000 0.508 62 K N 1.171 121.569 120.400 -0.004 0.000 2.201 62 K HA 0.676 4.997 4.320 0.000 0.000 0.278 62 K C 0.357 176.872 176.600 -0.141 0.000 1.027 62 K CA -0.670 55.585 56.287 -0.052 0.000 0.909 62 K CB 0.953 33.398 32.500 -0.092 0.000 1.062 62 K HN 0.583 nan 8.250 nan 0.000 0.465 63 L N 7.436 128.529 121.223 -0.216 0.000 2.513 63 L HA 0.119 4.459 4.340 0.000 0.000 0.272 63 L C -1.608 175.000 176.870 -0.437 0.000 1.187 63 L CA -1.328 53.217 54.840 -0.493 0.000 0.895 63 L CB 0.964 42.502 42.059 -0.868 0.000 1.147 63 L HN 0.720 nan 8.230 nan 0.000 0.483 64 P HA -0.058 nan 4.420 nan 0.000 0.229 64 P C -0.366 176.612 177.300 -0.537 0.000 1.160 64 P CA 0.587 63.381 63.100 -0.510 0.000 0.777 64 P CB 0.148 31.495 31.700 -0.588 0.000 0.814 65 V N -6.799 112.718 119.914 -0.662 0.000 3.074 65 V HA 0.689 4.809 4.120 0.000 0.000 0.314 65 V C -3.037 172.731 176.094 -0.544 0.000 1.117 65 V CA -3.417 58.492 62.300 -0.653 0.000 1.014 65 V CB 1.511 33.037 31.823 -0.496 0.000 1.057 65 V HN -0.354 nan 8.190 nan 0.000 0.438 66 P HA 0.178 nan 4.420 nan 0.000 0.268 66 P C -0.133 177.126 177.300 -0.069 0.000 1.204 66 P CA 0.275 63.277 63.100 -0.163 0.000 0.768 66 P CB 0.362 31.976 31.700 -0.143 0.000 0.842 67 W N 4.570 125.940 121.300 0.117 0.000 2.325 67 W HA -0.161 4.499 4.660 0.001 0.000 0.299 67 W C -0.701 175.890 176.519 0.120 0.000 1.215 67 W CA 1.432 58.873 57.345 0.160 0.000 1.244 67 W CB -2.309 27.337 29.460 0.310 0.000 1.140 67 W HN 0.566 nan 8.180 nan 0.000 0.523 68 P HA -0.188 nan 4.420 nan 0.000 0.216 68 P C 1.661 179.153 177.300 0.320 0.000 1.150 68 P CA 2.822 66.132 63.100 0.350 0.000 0.837 68 P CB -0.522 31.370 31.700 0.320 0.000 0.786 69 T N -3.758 110.831 114.554 0.059 0.000 3.098 69 T HA -0.054 4.296 4.350 0.000 0.000 0.266 69 T C 1.290 176.187 174.700 0.327 0.000 1.145 69 T CA 0.832 63.065 62.100 0.220 0.000 1.092 69 T CB -0.653 68.306 68.868 0.153 0.000 0.908 69 T HN -0.118 nan 8.240 nan 0.000 0.526 70 L N 0.167 121.423 121.223 0.056 0.000 2.664 70 L HA 0.437 4.777 4.340 0.000 0.000 0.233 70 L C 2.331 178.905 176.870 -0.494 0.000 1.113 70 L CA 0.155 54.786 54.840 -0.348 0.000 0.896 70 L CB -0.014 41.590 42.059 -0.758 0.000 1.163 70 L HN 0.101 nan 8.230 nan 0.000 0.497 71 V N 0.263 120.105 119.914 -0.121 0.000 2.231 71 V HA -0.386 3.734 4.120 0.000 0.000 0.250 71 V C 2.644 178.714 176.094 -0.040 0.000 1.058 71 V CA 2.678 64.906 62.300 -0.118 0.000 1.022 71 V CB -1.234 30.376 31.823 -0.355 0.000 0.640 71 V HN 0.670 nan 8.190 nan 0.000 0.445 72 T N -2.885 111.730 114.554 0.102 0.000 2.803 72 T HA -0.222 4.129 4.350 0.000 0.000 0.269 72 T C 1.705 176.506 174.700 0.168 0.000 1.052 72 T CA 2.062 64.281 62.100 0.197 0.000 1.136 72 T CB -0.743 68.366 68.868 0.401 0.000 0.864 72 T HN 0.509 nan 8.240 nan 0.000 0.467 73 T N 1.228 115.815 114.554 0.055 0.000 2.770 73 T HA 0.191 4.542 4.350 0.000 0.000 0.263 73 T C 0.818 175.577 174.700 0.098 0.000 1.039 73 T CA 0.470 62.586 62.100 0.025 0.000 1.142 73 T CB -0.528 68.264 68.868 -0.126 0.000 0.868 73 T HN 0.448 nan 8.240 nan 0.000 0.435 79 Q N 0.422 120.174 119.800 -0.081 0.000 2.576 79 Q HA -0.111 4.229 4.340 0.000 0.000 0.218 79 Q C 2.055 177.751 176.000 -0.507 0.000 0.983 79 Q CA 1.867 57.395 55.803 -0.457 0.000 0.920 79 Q CB -0.171 27.928 28.738 -1.065 0.000 0.973 79 Q HN 1.127 nan 8.270 nan 0.000 0.528 80 C N -1.923 117.241 119.300 -0.227 0.000 2.472 80 C HA 0.042 4.503 4.460 0.000 0.000 0.278 80 C C 1.540 176.177 174.990 -0.588 0.000 1.447 80 C CA -0.389 58.438 59.018 -0.319 0.000 1.773 80 C CB -1.237 26.343 27.740 -0.266 0.000 1.793 80 C HN 0.253 nan 8.230 nan 0.000 0.544 81 F N 2.047 121.944 119.950 -0.089 0.000 2.765 81 F HA 0.233 4.760 4.527 0.001 0.000 0.302 81 F C 1.546 177.360 175.800 0.024 0.000 1.111 81 F CA -0.057 57.956 58.000 0.021 0.000 1.359 81 F CB -0.337 38.724 39.000 0.102 0.000 1.097 81 F HN 0.046 nan 8.300 nan 0.000 0.577 82 S N 0.729 116.497 115.700 0.113 0.000 2.579 82 S HA 0.107 4.577 4.470 0.000 0.000 0.275 82 S C 0.462 175.154 174.600 0.153 0.000 1.345 82 S CA -0.559 57.706 58.200 0.110 0.000 1.031 82 S CB 0.633 63.879 63.200 0.078 0.000 0.892 82 S HN 0.251 nan 8.310 nan 0.000 0.529 83 R N 1.628 122.174 120.500 0.076 0.000 2.202 83 R HA 0.211 4.551 4.340 0.000 0.000 0.334 83 R C -1.629 174.647 176.300 -0.039 0.000 1.036 83 R CA -0.208 55.929 56.100 0.063 0.000 0.878 83 R CB 0.151 30.477 30.300 0.043 0.000 1.067 83 R HN 0.579 nan 8.270 nan 0.000 0.457 84 Y N 6.190 126.460 120.300 -0.051 0.000 2.335 84 Y HA 0.318 4.868 4.550 0.001 0.000 0.339 84 Y C -1.801 174.035 175.900 -0.107 0.000 0.987 84 Y CA -2.256 55.792 58.100 -0.087 0.000 1.140 84 Y CB 1.485 39.896 38.460 -0.081 0.000 1.173 84 Y HN 0.599 nan 8.280 nan 0.000 0.486 85 P HA -0.014 nan 4.420 nan 0.000 0.270 85 P C 0.439 177.702 177.300 -0.060 0.000 1.223 85 P CA 0.033 63.083 63.100 -0.082 0.000 0.785 85 P CB 0.904 32.524 31.700 -0.133 0.000 0.923 86 D N 0.596 121.011 120.400 0.025 0.000 2.133 86 D HA -0.270 4.370 4.640 0.000 0.000 0.192 86 D C 1.437 177.771 176.300 0.056 0.000 1.001 86 D CA 1.541 55.569 54.000 0.047 0.000 0.844 86 D CB -0.315 40.528 40.800 0.072 0.000 0.944 86 D HN 0.557 nan 8.370 nan 0.000 0.447 87 H N -0.747 118.341 119.070 0.031 0.000 2.563 87 H HA 0.043 4.599 4.556 0.001 0.000 0.272 87 H C 1.075 176.452 175.328 0.082 0.000 1.005 87 H CA 0.529 56.602 56.048 0.041 0.000 1.171 87 H CB -0.357 29.416 29.762 0.018 0.000 1.351 87 H HN 0.341 nan 8.280 nan 0.000 0.602 88 M N -0.039 119.418 119.600 -0.238 0.000 2.300 88 M HA 0.126 4.606 4.480 0.000 0.000 0.313 88 M C 1.238 177.615 176.300 0.129 0.000 0.988 88 M CA -0.261 55.009 55.300 -0.050 0.000 1.012 88 M CB 0.727 33.187 32.600 -0.234 0.000 1.586 88 M HN -0.113 nan 8.290 nan 0.000 0.562 89 K N 0.983 121.405 120.400 0.038 0.000 2.160 89 K HA -0.048 4.272 4.320 0.000 0.000 0.206 89 K C 1.511 178.036 176.600 -0.126 0.000 1.047 89 K CA 1.097 57.367 56.287 -0.029 0.000 0.930 89 K CB -0.203 32.281 32.500 -0.027 0.000 0.720 89 K HN 0.300 nan 8.250 nan 0.000 0.450 90 R N 0.493 120.894 120.500 -0.166 0.000 2.319 90 R HA 0.004 4.344 4.340 0.000 0.000 0.204 90 R C 0.588 176.486 176.300 -0.670 0.000 0.954 90 R CA 0.383 56.257 56.100 -0.377 0.000 1.066 90 R CB -0.098 29.960 30.300 -0.403 0.000 0.991 90 R HN 0.393 nan 8.270 nan 0.000 0.486 91 H N -1.225 117.753 119.070 -0.153 0.000 2.662 91 H HA 0.139 4.695 4.556 0.000 0.000 0.268 91 H C -0.437 174.703 175.328 -0.314 0.000 1.152 91 H CA -0.410 55.528 56.048 -0.183 0.000 1.072 91 H CB 1.030 30.657 29.762 -0.223 0.000 1.660 91 H HN -0.023 nan 8.280 nan 0.000 0.584 92 D N 1.114 121.234 120.400 -0.466 0.000 2.500 92 D HA -0.029 4.611 4.640 0.000 0.000 0.219 92 D C 0.934 176.990 176.300 -0.407 0.000 1.137 92 D CA -0.509 53.003 54.000 -0.813 0.000 0.946 92 D CB -0.179 40.029 40.800 -0.987 0.000 1.022 92 D HN 0.084 nan 8.370 nan 0.000 0.518 93 F N 3.630 123.294 119.950 -0.476 0.000 2.075 93 F HA -0.169 4.358 4.527 0.000 0.000 0.297 93 F C 1.347 176.901 175.800 -0.411 0.000 1.113 93 F CA 1.415 59.131 58.000 -0.472 0.000 1.218 93 F CB -0.342 38.271 39.000 -0.644 0.000 0.984 93 F HN 0.202 nan 8.300 nan 0.000 0.472 94 F N 1.224 120.995 119.950 -0.298 0.000 2.063 94 F HA -0.270 4.258 4.527 0.001 0.000 0.298 94 F C 2.413 178.040 175.800 -0.288 0.000 1.105 94 F CA 2.155 59.964 58.000 -0.319 0.000 1.215 94 F CB -1.211 37.728 39.000 -0.101 0.000 0.972 94 F HN -0.055 nan 8.300 nan 0.000 0.483 95 K N 0.050 120.327 120.400 -0.204 0.000 2.228 95 K HA -0.068 4.252 4.320 0.000 0.000 0.202 95 K C 2.261 178.780 176.600 -0.135 0.000 1.051 95 K CA 1.271 57.409 56.287 -0.250 0.000 0.960 95 K CB -0.363 31.897 32.500 -0.399 0.000 0.743 95 K HN 0.350 nan 8.250 nan 0.000 0.458 96 S N 0.956 116.512 115.700 -0.240 0.000 2.423 96 S HA -0.072 4.399 4.470 0.000 0.000 0.231 96 S C 2.096 176.585 174.600 -0.185 0.000 1.014 96 S CA 0.905 58.986 58.200 -0.199 0.000 0.965 96 S CB -0.099 62.968 63.200 -0.222 0.000 0.785 96 S HN 0.257 nan 8.310 nan 0.000 0.495 97 A N 1.027 123.677 122.820 -0.282 0.000 2.208 97 A HA 0.397 4.718 4.320 0.000 0.000 0.209 97 A C 1.000 178.583 177.584 -0.002 0.000 1.161 97 A CA 0.143 52.072 52.037 -0.179 0.000 0.782 97 A CB -0.358 18.462 19.000 -0.299 0.000 0.816 97 A HN 0.471 nan 8.150 nan 0.000 0.477 98 M N 0.045 119.686 119.600 0.068 0.000 2.247 98 M HA 0.206 4.686 4.480 0.000 0.000 0.326 98 M C -1.537 174.815 176.300 0.087 0.000 1.134 98 M CA -2.505 52.902 55.300 0.178 0.000 1.136 98 M CB 0.030 32.876 32.600 0.411 0.000 1.454 98 M HN -0.020 nan 8.290 nan 0.000 0.467 99 P HA -0.026 nan 4.420 nan 0.000 0.235 99 P C 0.464 177.853 177.300 0.149 0.000 1.177 99 P CA 0.968 64.165 63.100 0.161 0.000 0.785 99 P CB 0.282 31.981 31.700 -0.001 0.000 0.885 100 E N 0.669 120.915 120.200 0.078 0.000 2.097 100 E HA 0.034 4.384 4.350 0.000 0.000 0.196 100 E C 1.482 178.113 176.600 0.052 0.000 1.000 100 E CA 1.552 57.987 56.400 0.059 0.000 0.804 100 E CB -0.981 28.746 29.700 0.044 0.000 0.740 100 E HN 0.382 nan 8.360 nan 0.000 0.454 101 G N -0.721 108.110 108.800 0.052 0.000 2.627 101 G HA2 -0.075 3.886 3.960 0.000 0.000 0.214 101 G HA3 -0.075 3.886 3.960 0.000 0.000 0.214 101 G C -0.956 173.977 174.900 0.056 0.000 1.331 101 G CA -0.431 44.654 45.100 -0.024 0.000 0.891 101 G HN 0.383 nan 8.290 nan 0.000 0.539 102 Y N -3.464 116.892 120.300 0.093 0.000 2.625 102 Y HA 0.747 5.298 4.550 0.000 0.000 0.338 102 Y C -0.288 175.711 175.900 0.166 0.000 1.123 102 Y CA -1.525 56.664 58.100 0.149 0.000 1.046 102 Y CB 0.966 39.564 38.460 0.230 0.000 1.299 102 Y HN 0.814 nan 8.280 nan 0.000 0.464 103 V N 2.693 122.862 119.914 0.425 0.000 2.439 103 V HA 0.368 4.488 4.120 0.000 0.000 0.282 103 V C -0.509 175.829 176.094 0.406 0.000 1.039 103 V CA -0.433 62.052 62.300 0.309 0.000 0.913 103 V CB 1.211 33.155 31.823 0.201 0.000 0.983 103 V HN 0.821 nan 8.190 nan 0.000 0.460 104 Q N 3.894 123.914 119.800 0.365 0.000 2.341 104 Q HA 0.481 4.821 4.340 0.000 0.000 0.268 104 Q C -0.846 175.292 176.000 0.230 0.000 1.013 104 Q CA -0.444 55.568 55.803 0.348 0.000 0.798 104 Q CB 1.487 30.493 28.738 0.447 0.000 1.253 104 Q HN 0.796 nan 8.270 nan 0.000 0.457 105 E N 3.136 123.449 120.200 0.188 0.000 2.199 105 E HA 0.555 4.906 4.350 0.000 0.000 0.269 105 E C -0.974 175.711 176.600 0.142 0.000 0.899 105 E CA -0.716 55.770 56.400 0.144 0.000 0.772 105 E CB 1.814 31.582 29.700 0.113 0.000 1.155 105 E HN 0.442 nan 8.360 nan 0.000 0.408 106 R N 0.977 121.549 120.500 0.120 0.000 2.799 106 R HA 0.534 4.875 4.340 0.000 0.000 0.270 106 R C -1.189 175.154 176.300 0.072 0.000 1.010 106 R CA -0.859 55.303 56.100 0.102 0.000 0.916 106 R CB 2.497 32.851 30.300 0.091 0.000 1.228 106 R HN 0.372 nan 8.270 nan 0.000 0.469 107 T N 2.126 116.714 114.554 0.055 0.000 2.890 107 T HA 0.474 4.824 4.350 0.000 0.000 0.295 107 T C -0.434 174.233 174.700 -0.056 0.000 0.993 107 T CA -0.455 61.674 62.100 0.048 0.000 0.979 107 T CB 0.725 69.638 68.868 0.076 0.000 0.967 107 T HN 0.298 nan 8.240 nan 0.000 0.441 108 I N 2.756 123.227 120.570 -0.166 0.000 2.354 108 I HA 0.397 4.567 4.170 0.000 0.000 0.286 108 I C 0.302 176.133 176.117 -0.476 0.000 1.007 108 I CA -0.570 60.423 61.300 -0.511 0.000 1.167 108 I CB 1.562 39.163 38.000 -0.666 0.000 1.320 108 I HN 0.456 nan 8.210 nan 0.000 0.458 109 S N 6.723 122.159 115.700 -0.440 0.000 2.429 109 S HA 0.560 5.030 4.470 0.000 0.000 0.302 109 S C -0.681 173.631 174.600 -0.480 0.000 1.115 109 S CA -0.457 57.545 58.200 -0.330 0.000 1.095 109 S CB 0.277 63.416 63.200 -0.101 0.000 0.987 109 S HN 0.297 nan 8.310 nan 0.000 0.474 110 F N 4.084 123.910 119.950 -0.206 0.000 2.411 110 F HA 0.391 4.918 4.527 0.000 0.000 0.355 110 F C 0.816 176.530 175.800 -0.143 0.000 1.117 110 F CA -0.677 57.225 58.000 -0.163 0.000 1.139 110 F CB 0.877 39.761 39.000 -0.194 0.000 1.120 110 F HN 0.477 nan 8.300 nan 0.000 0.493 111 K N 3.660 124.083 120.400 0.039 0.000 2.511 111 K HA -0.070 4.250 4.320 0.000 0.000 0.280 111 K C 0.037 176.645 176.600 0.012 0.000 1.008 111 K CA 0.416 56.708 56.287 0.009 0.000 1.050 111 K CB 0.163 32.669 32.500 0.009 0.000 0.889 111 K HN 0.710 nan 8.250 nan 0.000 0.484 112 D N 1.934 122.324 120.400 -0.017 0.000 2.837 112 D HA -0.216 4.424 4.640 0.000 0.000 0.230 112 D C -0.485 175.789 176.300 -0.044 0.000 1.152 112 D CA 1.371 55.356 54.000 -0.025 0.000 0.736 112 D CB -0.600 40.195 40.800 -0.008 0.000 1.084 112 D HN 0.695 nan 8.370 nan 0.000 0.429 113 D N -2.283 118.066 120.400 -0.086 0.000 2.992 113 D HA 0.470 5.110 4.640 0.000 0.000 0.349 113 D C 0.545 176.608 176.300 -0.394 0.000 1.393 113 D CA 0.236 54.126 54.000 -0.184 0.000 0.887 113 D CB 0.406 41.127 40.800 -0.131 0.000 1.447 113 D HN 0.005 nan 8.370 nan 0.000 0.524 114 G N -0.554 107.674 108.800 -0.952 0.000 2.631 114 G HA2 0.440 4.401 3.960 0.000 0.000 0.271 114 G HA3 0.440 4.401 3.960 0.000 0.000 0.271 114 G C -0.334 173.959 174.900 -1.012 0.000 1.302 114 G CA -0.030 44.180 45.100 -1.483 0.000 1.002 114 G HN 0.684 nan 8.290 nan 0.000 0.519 115 N N -2.780 115.612 118.700 -0.514 0.000 2.264 115 N HA 0.426 5.167 4.740 0.000 0.000 0.288 115 N C -1.669 174.100 175.510 0.432 0.000 1.094 115 N CA -0.856 52.209 53.050 0.025 0.000 0.817 115 N CB 1.399 39.866 38.487 -0.034 0.000 1.604 115 N HN 0.327 nan 8.380 nan 0.000 0.473 116 Y N 0.150 120.672 120.300 0.370 0.000 2.335 116 Y HA 0.607 5.157 4.550 0.000 0.000 0.323 116 Y C 0.117 176.086 175.900 0.115 0.000 1.224 116 Y CA -0.811 57.455 58.100 0.277 0.000 1.241 116 Y CB 1.363 39.970 38.460 0.245 0.000 1.235 116 Y HN 0.631 nan 8.280 nan 0.000 0.492 117 K N 1.237 121.794 120.400 0.261 0.000 2.545 117 K HA 0.521 4.842 4.320 0.000 0.000 0.252 117 K C -1.192 175.468 176.600 0.100 0.000 0.948 117 K CA -0.406 55.965 56.287 0.140 0.000 0.827 117 K CB 1.002 33.567 32.500 0.109 0.000 1.128 117 K HN 0.735 nan 8.250 nan 0.000 0.429 118 T N 0.770 115.376 114.554 0.087 0.000 2.876 118 T HA 0.616 4.967 4.350 0.000 0.000 0.289 118 T C -0.890 173.857 174.700 0.079 0.000 1.014 118 T CA -0.977 61.164 62.100 0.068 0.000 0.986 118 T CB 1.499 70.409 68.868 0.069 0.000 1.021 118 T HN 0.545 nan 8.240 nan 0.000 0.458 119 R N 1.349 121.891 120.500 0.071 0.000 2.532 119 R HA 0.754 5.095 4.340 0.000 0.000 0.297 119 R C -1.508 174.844 176.300 0.088 0.000 0.984 119 R CA -0.603 55.547 56.100 0.083 0.000 0.884 119 R CB 1.546 31.885 30.300 0.066 0.000 1.182 119 R HN 1.043 nan 8.270 nan 0.000 0.442 120 A N 3.385 126.275 122.820 0.117 0.000 2.539 120 A HA 0.529 4.849 4.320 0.000 0.000 0.296 120 A C -1.434 176.218 177.584 0.112 0.000 1.073 120 A CA -0.754 51.352 52.037 0.114 0.000 0.700 120 A CB 1.963 21.047 19.000 0.141 0.000 1.296 120 A HN 0.769 nan 8.150 nan 0.000 0.405 121 E N 0.488 120.727 120.200 0.066 0.000 2.199 121 E HA 0.530 4.880 4.350 0.000 0.000 0.265 121 E C -1.497 175.075 176.600 -0.047 0.000 0.882 121 E CA -0.620 55.793 56.400 0.021 0.000 0.759 121 E CB 2.280 31.994 29.700 0.023 0.000 1.148 121 E HN 0.368 nan 8.360 nan 0.000 0.412 122 V N 4.501 124.298 119.914 -0.194 0.000 2.378 122 V HA 0.469 4.590 4.120 0.000 0.000 0.288 122 V C -0.302 175.591 176.094 -0.334 0.000 1.016 122 V CA -0.564 61.555 62.300 -0.301 0.000 0.840 122 V CB 0.963 32.462 31.823 -0.540 0.000 0.994 122 V HN 0.685 nan 8.190 nan 0.000 0.431 123 K N 3.214 123.493 120.400 -0.201 0.000 2.615 123 K HA 0.609 4.930 4.320 0.000 0.000 0.291 123 K C -1.569 174.954 176.600 -0.127 0.000 1.017 123 K CA -0.964 55.252 56.287 -0.119 0.000 0.882 123 K CB 1.325 33.803 32.500 -0.036 0.000 1.522 123 K HN 0.177 nan 8.250 nan 0.000 0.412 124 F N 1.496 121.425 119.950 -0.035 0.000 2.412 124 F HA 0.269 4.796 4.527 0.000 0.000 0.348 124 F C -0.019 175.766 175.800 -0.026 0.000 1.102 124 F CA 0.285 58.264 58.000 -0.036 0.000 1.196 124 F CB 1.333 40.298 39.000 -0.058 0.000 1.144 124 F HN 0.373 nan 8.300 nan 0.000 0.541 125 E N 2.659 122.952 120.200 0.155 0.000 2.325 125 E HA 0.446 4.796 4.350 0.000 0.000 0.248 125 E C 0.428 177.091 176.600 0.105 0.000 0.912 125 E CA -0.259 56.197 56.400 0.092 0.000 0.782 125 E CB 1.434 31.157 29.700 0.039 0.000 1.264 125 E HN 0.846 nan 8.360 nan 0.000 0.417 126 G N 3.977 112.833 108.800 0.094 0.000 2.536 126 G HA2 -0.314 3.647 3.960 0.000 0.000 0.280 126 G HA3 -0.314 3.647 3.960 0.000 0.000 0.280 126 G C 0.186 175.156 174.900 0.117 0.000 1.152 126 G CA 0.271 45.412 45.100 0.070 0.000 0.970 126 G HN 0.570 nan 8.290 nan 0.000 0.549 127 D N 1.222 121.692 120.400 0.117 0.000 2.395 127 D HA 0.328 4.968 4.640 0.000 0.000 0.213 127 D C 0.648 177.108 176.300 0.267 0.000 1.110 127 D CA 0.756 54.852 54.000 0.162 0.000 0.835 127 D CB 0.469 41.308 40.800 0.064 0.000 0.965 127 D HN 0.350 nan 8.370 nan 0.000 0.505 128 T N 1.555 116.224 114.554 0.192 0.000 2.795 128 T HA 0.237 4.587 4.350 0.000 0.000 0.282 128 T C -0.075 174.537 174.700 -0.148 0.000 0.980 128 T CA -0.596 61.536 62.100 0.052 0.000 1.012 128 T CB 1.824 70.701 68.868 0.014 0.000 0.936 128 T HN -0.073 nan 8.240 nan 0.000 0.457 129 L N 5.652 126.685 121.223 -0.317 0.000 2.278 129 L HA 0.482 4.822 4.340 0.000 0.000 0.287 129 L C -0.895 175.860 176.870 -0.191 0.000 1.072 129 L CA -0.154 54.361 54.840 -0.542 0.000 0.819 129 L CB 0.253 42.090 42.059 -0.370 0.000 1.176 129 L HN 0.380 nan 8.230 nan 0.000 0.435 130 V N 6.038 125.848 119.914 -0.174 0.000 2.459 130 V HA 0.380 4.500 4.120 0.000 0.000 0.295 130 V C 0.224 176.294 176.094 -0.039 0.000 1.029 130 V CA -0.785 61.475 62.300 -0.066 0.000 0.874 130 V CB 1.778 33.575 31.823 -0.043 0.000 0.985 130 V HN 0.817 nan 8.190 nan 0.000 0.438 131 N N 4.106 122.819 118.700 0.023 0.000 2.564 131 N HA 0.401 5.141 4.740 0.000 0.000 0.248 131 N C -0.554 175.005 175.510 0.081 0.000 0.986 131 N CA -0.629 52.458 53.050 0.062 0.000 0.921 131 N CB 0.920 39.486 38.487 0.133 0.000 1.136 131 N HN 0.645 nan 8.380 nan 0.000 0.509 132 R N 4.262 124.797 120.500 0.058 0.000 2.338 132 R HA 0.492 4.833 4.340 0.000 0.000 0.317 132 R C -1.119 175.224 176.300 0.072 0.000 0.968 132 R CA -0.383 55.754 56.100 0.061 0.000 0.849 132 R CB 0.765 31.087 30.300 0.035 0.000 1.128 132 R HN 0.485 nan 8.270 nan 0.000 0.448 133 I N 1.985 122.604 120.570 0.081 0.000 2.785 133 I HA 0.331 4.501 4.170 0.000 0.000 0.302 133 I C -0.546 175.586 176.117 0.025 0.000 1.069 133 I CA -0.604 60.739 61.300 0.071 0.000 1.045 133 I CB 2.377 40.439 38.000 0.103 0.000 1.236 133 I HN 0.467 nan 8.210 nan 0.000 0.429 134 E N 5.067 125.274 120.200 0.011 0.000 2.191 134 E HA 0.575 4.926 4.350 0.000 0.000 0.263 134 E C -1.382 175.195 176.600 -0.038 0.000 0.881 134 E CA -0.658 55.726 56.400 -0.027 0.000 0.757 134 E CB 2.775 32.468 29.700 -0.011 0.000 1.147 134 E HN 0.425 nan 8.360 nan 0.000 0.414 135 L N 3.106 124.270 121.223 -0.099 0.000 2.365 135 L HA 0.556 4.896 4.340 0.000 0.000 0.273 135 L C -1.221 175.590 176.870 -0.098 0.000 1.000 135 L CA -0.618 54.159 54.840 -0.106 0.000 0.819 135 L CB 1.287 43.232 42.059 -0.189 0.000 1.284 135 L HN 0.374 nan 8.230 nan 0.000 0.418 136 K N 3.538 123.930 120.400 -0.012 0.000 2.507 136 K HA 0.675 4.995 4.320 0.000 0.000 0.252 136 K C -0.996 175.701 176.600 0.161 0.000 0.943 136 K CA -0.536 55.776 56.287 0.042 0.000 0.808 136 K CB 1.902 34.429 32.500 0.045 0.000 1.142 136 K HN 0.765 nan 8.250 nan 0.000 0.426 137 G N 4.537 113.470 108.800 0.221 0.000 2.452 137 G HA2 0.713 4.674 3.960 0.000 0.000 0.324 137 G HA3 0.713 4.674 3.960 0.000 0.000 0.324 137 G C -0.678 174.477 174.900 0.426 0.000 1.214 137 G CA -0.844 44.547 45.100 0.486 0.000 0.947 137 G HN 0.697 nan 8.290 nan 0.000 0.478 138 I N -2.212 118.648 120.570 0.483 0.000 3.279 138 I HA 0.603 4.773 4.170 0.000 0.000 0.315 138 I C -0.652 175.600 176.117 0.225 0.000 1.187 138 I CA -1.118 60.370 61.300 0.313 0.000 0.953 138 I CB 2.436 40.528 38.000 0.153 0.000 1.279 138 I HN 0.443 nan 8.210 nan 0.000 0.465 139 D N 0.636 121.111 120.400 0.124 0.000 2.811 139 D HA -0.216 4.425 4.640 0.000 0.000 0.231 139 D C -0.671 175.597 176.300 -0.054 0.000 1.157 139 D CA 1.208 55.217 54.000 0.015 0.000 0.716 139 D CB -1.321 39.446 40.800 -0.056 0.000 1.077 139 D HN 0.360 nan 8.370 nan 0.000 0.428 140 F N 0.561 120.521 119.950 0.018 0.000 2.371 140 F HA 0.243 4.770 4.527 0.000 0.000 0.329 140 F C 1.581 177.374 175.800 -0.011 0.000 1.107 140 F CA -0.327 57.667 58.000 -0.009 0.000 1.137 140 F CB 0.834 39.822 39.000 -0.020 0.000 1.214 140 F HN -0.393 nan 8.300 nan 0.000 0.536 141 K N 1.814 122.301 120.400 0.145 0.000 2.284 141 K HA 0.061 4.381 4.320 0.000 0.000 0.287 141 K C 0.593 177.245 176.600 0.086 0.000 1.081 141 K CA -0.209 56.126 56.287 0.080 0.000 0.910 141 K CB 0.985 33.504 32.500 0.033 0.000 1.088 141 K HN 0.473 nan 8.250 nan 0.000 0.478 142 E N 2.615 122.862 120.200 0.078 0.000 2.448 142 E HA -0.212 4.139 4.350 0.000 0.000 0.203 142 E C 0.591 177.208 176.600 0.028 0.000 1.046 142 E CA 1.557 57.994 56.400 0.062 0.000 0.871 142 E CB 0.097 29.840 29.700 0.071 0.000 0.790 142 E HN 0.626 nan 8.360 nan 0.000 0.545 143 D N -2.477 117.938 120.400 0.025 0.000 2.474 143 D HA 0.087 4.727 4.640 0.000 0.000 0.213 143 D C 1.108 177.411 176.300 0.005 0.000 1.120 143 D CA 0.306 54.313 54.000 0.012 0.000 0.836 143 D CB -0.451 40.357 40.800 0.014 0.000 1.019 143 D HN 0.115 nan 8.370 nan 0.000 0.507 144 G N 1.095 109.901 108.800 0.009 0.000 2.527 144 G HA2 -0.112 3.848 3.960 0.000 0.000 0.279 144 G HA3 -0.112 3.848 3.960 0.000 0.000 0.279 144 G C 0.903 175.787 174.900 -0.026 0.000 1.374 144 G CA -0.274 44.827 45.100 0.001 0.000 1.053 144 G HN 0.016 nan 8.290 nan 0.000 0.539 145 N N -0.704 117.974 118.700 -0.037 0.000 2.409 145 N HA -0.056 4.684 4.740 0.000 0.000 0.179 145 N C 2.052 177.472 175.510 -0.149 0.000 1.032 145 N CA 0.368 53.380 53.050 -0.062 0.000 0.898 145 N CB 0.042 38.508 38.487 -0.034 0.000 0.971 145 N HN 0.290 nan 8.380 nan 0.000 0.441 146 I N 1.255 121.707 120.570 -0.196 0.000 2.201 146 I HA -0.075 4.095 4.170 0.000 0.000 0.233 146 I C 2.254 178.105 176.117 -0.444 0.000 1.067 146 I CA 0.690 61.774 61.300 -0.361 0.000 1.354 146 I CB -1.362 36.394 38.000 -0.407 0.000 1.108 146 I HN -0.001 nan 8.210 nan 0.000 0.411 147 L N 0.821 121.855 121.223 -0.316 0.000 2.353 147 L HA -0.106 4.234 4.340 0.000 0.000 0.220 147 L C 2.296 179.037 176.870 -0.216 0.000 1.133 147 L CA 1.141 55.801 54.840 -0.301 0.000 0.798 147 L CB -0.948 41.029 42.059 -0.137 0.000 0.922 147 L HN 0.379 nan 8.230 nan 0.000 0.445 148 G N -2.922 105.784 108.800 -0.157 0.000 2.777 148 G HA2 -0.082 3.878 3.960 0.000 0.000 0.211 148 G HA3 -0.082 3.878 3.960 0.000 0.000 0.211 148 G C 0.454 175.375 174.900 0.035 0.000 1.149 148 G CA -0.209 44.867 45.100 -0.040 0.000 0.785 148 G HN 0.553 nan 8.290 nan 0.000 0.536 149 H N -0.394 118.619 119.070 -0.096 0.000 2.756 149 H HA -0.109 4.448 4.556 0.001 0.000 0.315 149 H C 0.613 175.920 175.328 -0.035 0.000 1.210 149 H CA 1.268 57.270 56.048 -0.077 0.000 1.150 149 H CB -1.309 28.406 29.762 -0.079 0.000 1.463 149 H HN 0.486 nan 8.280 nan 0.000 0.427 150 K N 0.638 121.052 120.400 0.025 0.000 2.397 150 K HA 0.290 4.611 4.320 0.000 0.000 0.202 150 K C 0.754 177.381 176.600 0.044 0.000 1.022 150 K CA 0.031 56.340 56.287 0.036 0.000 1.141 150 K CB 0.968 33.478 32.500 0.017 0.000 0.857 150 K HN 0.164 nan 8.250 nan 0.000 0.514 151 L N 1.567 122.818 121.223 0.046 0.000 2.325 151 L HA 0.264 4.604 4.340 0.000 0.000 0.279 151 L C 0.324 177.269 176.870 0.125 0.000 1.054 151 L CA -0.762 54.120 54.840 0.069 0.000 0.804 151 L CB 1.206 43.275 42.059 0.017 0.000 1.200 151 L HN 0.095 nan 8.230 nan 0.000 0.436 152 E N 0.712 120.993 120.200 0.136 0.000 2.383 152 E HA -0.028 4.322 4.350 0.000 0.000 0.264 152 E C -1.024 175.720 176.600 0.240 0.000 1.050 152 E CA -0.193 56.307 56.400 0.167 0.000 0.896 152 E CB 0.722 30.501 29.700 0.132 0.000 0.982 152 E HN 0.333 nan 8.360 nan 0.000 0.424 153 Y N 4.481 124.853 120.300 0.120 0.000 2.667 153 Y HA 0.093 4.643 4.550 0.000 0.000 0.340 153 Y C -0.863 175.127 175.900 0.150 0.000 1.303 153 Y CA -0.356 57.828 58.100 0.141 0.000 1.769 153 Y CB -0.918 37.604 38.460 0.104 0.000 1.804 153 Y HN 0.470 nan 8.280 nan 0.000 0.451 154 N N 0.839 119.563 118.700 0.040 0.000 3.020 154 N HA 0.395 5.136 4.740 0.000 0.000 0.248 154 N C -2.368 173.257 175.510 0.191 0.000 1.480 154 N CA -1.000 52.077 53.050 0.045 0.000 0.874 154 N CB 1.301 39.836 38.487 0.081 0.000 1.433 154 N HN 0.098 nan 8.380 nan 0.000 0.530 155 Y N -0.847 119.474 120.300 0.036 0.000 2.513 155 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 155 Y C -1.004 174.961 175.900 0.107 0.000 1.055 155 Y CA -0.647 57.515 58.100 0.103 0.000 1.020 155 Y CB 1.965 40.478 38.460 0.089 0.000 1.301 155 Y HN 0.764 nan 8.280 nan 0.000 0.453 156 N N 0.551 119.253 118.700 0.003 0.000 2.476 156 N HA 0.521 5.261 4.740 0.000 0.000 0.276 156 N C -1.159 174.404 175.510 0.088 0.000 1.204 156 N CA -0.831 52.214 53.050 -0.009 0.000 0.974 156 N CB 1.055 39.417 38.487 -0.208 0.000 1.204 156 N HN 0.383 nan 8.380 nan 0.000 0.543 157 S N -0.182 115.479 115.700 -0.064 0.000 2.565 157 S HA 0.292 4.762 4.470 0.000 0.000 0.274 157 S C -0.903 173.556 174.600 -0.235 0.000 1.309 157 S CA -0.295 57.913 58.200 0.014 0.000 1.043 157 S CB 0.202 63.405 63.200 0.005 0.000 0.939 157 S HN 0.413 nan 8.310 nan 0.000 0.504 158 H N 0.638 119.731 119.070 0.038 0.000 2.946 158 H HA 0.449 5.005 4.556 0.001 0.000 0.365 158 H C -0.716 174.607 175.328 -0.008 0.000 1.197 158 H CA -0.721 55.331 56.048 0.006 0.000 1.131 158 H CB 1.145 30.909 29.762 0.004 0.000 1.849 158 H HN 0.547 nan 8.280 nan 0.000 0.555 159 N N 0.445 119.211 118.700 0.109 0.000 2.407 159 N HA 0.426 5.167 4.740 0.000 0.000 0.277 159 N C -1.408 174.105 175.510 0.005 0.000 0.995 159 N CA -0.534 52.542 53.050 0.045 0.000 0.903 159 N CB 2.167 40.612 38.487 -0.070 0.000 1.218 159 N HN 0.070 nan 8.380 nan 0.000 0.487 160 V N 3.554 123.386 119.914 -0.138 0.000 2.347 160 V HA 0.243 4.363 4.120 0.000 0.000 0.280 160 V C -0.687 175.332 176.094 -0.126 0.000 1.021 160 V CA -0.589 61.540 62.300 -0.284 0.000 0.847 160 V CB -0.011 31.439 31.823 -0.621 0.000 0.990 160 V HN 0.590 nan 8.190 nan 0.000 0.444 161 Y N 5.002 125.274 120.300 -0.047 0.000 2.336 161 Y HA 0.502 5.052 4.550 0.000 0.000 0.335 161 Y C 0.450 176.324 175.900 -0.044 0.000 1.046 161 Y CA -0.146 57.945 58.100 -0.015 0.000 1.198 161 Y CB 1.028 39.493 38.460 0.010 0.000 1.182 161 Y HN 0.454 nan 8.280 nan 0.000 0.502 162 I N 3.532 124.060 120.570 -0.070 0.000 2.441 162 I HA 0.389 4.559 4.170 0.000 0.000 0.295 162 I C -0.283 175.834 176.117 -0.000 0.000 0.994 162 I CA -0.577 60.681 61.300 -0.071 0.000 1.144 162 I CB 1.902 39.789 38.000 -0.187 0.000 1.314 162 I HN 0.593 nan 8.210 nan 0.000 0.445 163 T N 2.389 116.963 114.554 0.033 0.000 2.900 163 T HA 0.775 5.125 4.350 0.000 0.000 0.295 163 T C -0.274 174.423 174.700 -0.004 0.000 1.044 163 T CA -0.815 61.314 62.100 0.049 0.000 0.995 163 T CB 1.845 70.746 68.868 0.055 0.000 1.072 163 T HN 0.638 nan 8.240 nan 0.000 0.473 164 A N 1.451 124.275 122.820 0.005 0.000 2.406 164 A HA 0.531 4.851 4.320 0.000 0.000 0.243 164 A C 0.277 177.825 177.584 -0.060 0.000 1.082 164 A CA -0.277 51.730 52.037 -0.049 0.000 0.786 164 A CB 0.006 19.001 19.000 -0.009 0.000 1.029 164 A HN 0.922 nan 8.150 nan 0.000 0.495 165 D N 0.011 120.351 120.400 -0.100 0.000 2.735 165 D HA 0.174 4.815 4.640 0.000 0.000 0.291 165 D C 0.731 176.992 176.300 -0.065 0.000 1.205 165 D CA -0.472 53.483 54.000 -0.075 0.000 0.777 165 D CB 0.618 41.361 40.800 -0.096 0.000 1.234 165 D HN 0.417 nan 8.370 nan 0.000 0.520 166 K N 0.951 121.328 120.400 -0.038 0.000 2.127 166 K HA -0.230 4.090 4.320 0.000 0.000 0.208 166 K C 1.394 177.985 176.600 -0.015 0.000 1.047 166 K CA 1.860 58.134 56.287 -0.022 0.000 0.927 166 K CB 0.047 32.543 32.500 -0.008 0.000 0.716 166 K HN 0.202 nan 8.250 nan 0.000 0.450 167 Q N 0.183 119.975 119.800 -0.014 0.000 2.368 167 Q HA -0.087 4.253 4.340 0.000 0.000 0.210 167 Q C 0.746 176.742 176.000 -0.006 0.000 0.982 167 Q CA 1.557 57.355 55.803 -0.007 0.000 0.884 167 Q CB 0.053 28.787 28.738 -0.006 0.000 0.933 167 Q HN 0.354 nan 8.270 nan 0.000 0.460 168 K N -0.967 119.424 120.400 -0.016 0.000 2.533 168 K HA 0.166 4.487 4.320 0.000 0.000 0.202 168 K C -0.301 176.294 176.600 -0.007 0.000 1.096 168 K CA -0.183 56.099 56.287 -0.009 0.000 1.056 168 K CB 0.645 33.135 32.500 -0.016 0.000 0.890 168 K HN -0.018 nan 8.250 nan 0.000 0.552 169 N N 1.017 119.709 118.700 -0.012 0.000 2.721 169 N HA -0.188 4.553 4.740 0.000 0.000 0.249 169 N C -0.421 175.083 175.510 -0.010 0.000 1.072 169 N CA 1.167 54.224 53.050 0.011 0.000 0.710 169 N CB -0.801 37.717 38.487 0.052 0.000 0.993 169 N HN 0.560 nan 8.380 nan 0.000 0.547 170 G N -1.421 107.273 108.800 -0.177 0.000 2.896 170 G HA2 0.689 4.650 3.960 0.000 0.000 0.247 170 G HA3 0.689 4.650 3.960 0.000 0.000 0.247 170 G C -0.895 173.599 174.900 -0.677 0.000 1.187 170 G CA -0.125 44.636 45.100 -0.565 0.000 0.837 170 G HN 0.583 nan 8.290 nan 0.000 0.559 171 I N -2.849 117.249 120.570 -0.787 0.000 3.074 171 I HA 0.820 4.991 4.170 0.000 0.000 0.310 171 I C -0.821 175.148 176.117 -0.246 0.000 1.153 171 I CA -1.345 59.657 61.300 -0.496 0.000 0.993 171 I CB 2.281 39.909 38.000 -0.621 0.000 1.237 171 I HN 0.421 nan 8.210 nan 0.000 0.443 172 K N 1.763 122.098 120.400 -0.108 0.000 2.400 172 K HA 0.974 5.294 4.320 0.000 0.000 0.246 172 K C -1.431 175.210 176.600 0.069 0.000 0.995 172 K CA -1.266 55.023 56.287 0.003 0.000 0.840 172 K CB 2.447 34.961 32.500 0.024 0.000 1.293 172 K HN 0.994 nan 8.250 nan 0.000 0.445 173 A N 1.763 124.673 122.820 0.150 0.000 2.555 173 A HA 0.377 4.698 4.320 0.000 0.000 0.297 173 A C -1.814 175.953 177.584 0.304 0.000 1.060 173 A CA -0.807 51.368 52.037 0.230 0.000 0.710 173 A CB 1.301 20.456 19.000 0.258 0.000 1.282 173 A HN 0.723 nan 8.150 nan 0.000 0.399 174 N N 1.353 120.238 118.700 0.308 0.000 2.295 174 N HA 0.820 5.560 4.740 0.000 0.000 0.293 174 N C -1.374 174.314 175.510 0.298 0.000 1.040 174 N CA -0.249 52.900 53.050 0.166 0.000 0.840 174 N CB 2.028 40.556 38.487 0.070 0.000 1.468 174 N HN 0.984 nan 8.380 nan 0.000 0.478 175 F N -0.566 119.304 119.950 -0.132 0.000 2.744 175 F HA 0.524 5.051 4.527 0.000 0.000 0.311 175 F C -1.507 174.190 175.800 -0.171 0.000 1.144 175 F CA -1.059 56.874 58.000 -0.112 0.000 0.938 175 F CB 0.819 39.783 39.000 -0.060 0.000 1.292 175 F HN 0.181 nan 8.300 nan 0.000 0.444 176 K N 2.501 122.883 120.400 -0.031 0.000 2.206 176 K HA 0.636 4.956 4.320 0.000 0.000 0.264 176 K C -1.193 175.364 176.600 -0.072 0.000 0.967 176 K CA -0.828 55.385 56.287 -0.123 0.000 0.844 176 K CB 2.036 34.495 32.500 -0.068 0.000 1.099 176 K HN 0.462 nan 8.250 nan 0.000 0.441 177 I N 3.351 123.784 120.570 -0.229 0.000 2.359 177 I HA 0.266 4.436 4.170 0.000 0.000 0.294 177 I C -0.028 175.931 176.117 -0.264 0.000 0.987 177 I CA -0.737 60.346 61.300 -0.363 0.000 1.225 177 I CB 1.490 39.163 38.000 -0.546 0.000 1.366 177 I HN 0.484 nan 8.210 nan 0.000 0.466 178 R N 5.634 126.057 120.500 -0.128 0.000 2.239 178 R HA 0.384 4.725 4.340 0.000 0.000 0.332 178 R C -0.689 175.469 176.300 -0.237 0.000 0.988 178 R CA -0.587 55.440 56.100 -0.122 0.000 0.859 178 R CB 0.865 31.145 30.300 -0.034 0.000 1.148 178 R HN 0.435 nan 8.270 nan 0.000 0.482 179 H N 2.091 121.164 119.070 0.005 0.000 2.488 179 H HA 0.175 4.731 4.556 0.000 0.000 0.322 179 H C -0.258 175.083 175.328 0.022 0.000 1.078 179 H CA -0.610 55.441 56.048 0.004 0.000 1.260 179 H CB 1.136 30.942 29.762 0.073 0.000 1.425 179 H HN 0.523 nan 8.280 nan 0.000 0.471 180 N N 3.658 122.438 118.700 0.133 0.000 2.470 180 N HA 0.143 4.883 4.740 0.000 0.000 0.268 180 N C 0.101 175.671 175.510 0.100 0.000 1.136 180 N CA -0.227 52.877 53.050 0.090 0.000 0.961 180 N CB 1.299 39.825 38.487 0.066 0.000 1.067 180 N HN 0.368 nan 8.380 nan 0.000 0.468 181 I N 1.757 122.374 120.570 0.078 0.000 2.532 181 I HA 0.012 4.182 4.170 0.000 0.000 0.292 181 I C 1.477 177.629 176.117 0.058 0.000 1.014 181 I CA -0.335 61.005 61.300 0.067 0.000 1.340 181 I CB 1.159 39.190 38.000 0.053 0.000 1.422 181 I HN 0.586 nan 8.210 nan 0.000 0.528 182 E N 2.681 122.916 120.200 0.057 0.000 2.118 182 E HA -0.212 4.138 4.350 0.000 0.000 0.195 182 E C 0.687 177.311 176.600 0.041 0.000 0.992 182 E CA 1.234 57.665 56.400 0.053 0.000 0.804 182 E CB -0.015 29.716 29.700 0.052 0.000 0.741 182 E HN 0.597 nan 8.360 nan 0.000 0.458 183 D N -0.567 119.854 120.400 0.035 0.000 2.390 183 D HA -0.066 4.574 4.640 0.000 0.000 0.235 183 D C 1.285 177.601 176.300 0.026 0.000 1.040 183 D CA 0.987 55.003 54.000 0.028 0.000 0.923 183 D CB 0.428 41.243 40.800 0.024 0.000 0.886 183 D HN 0.414 nan 8.370 nan 0.000 0.532 184 G N 0.698 109.517 108.800 0.031 0.000 2.268 184 G HA2 -0.342 3.618 3.960 0.000 0.000 0.240 184 G HA3 -0.342 3.618 3.960 0.000 0.000 0.240 184 G C 0.884 175.800 174.900 0.026 0.000 1.010 184 G CA 0.600 45.717 45.100 0.027 0.000 0.618 184 G HN 0.505 nan 8.290 nan 0.000 0.516 185 S N -0.926 114.791 115.700 0.028 0.000 2.484 185 S HA 0.725 5.195 4.470 0.000 0.000 0.256 185 S C 0.205 174.826 174.600 0.035 0.000 1.223 185 S CA 0.209 58.425 58.200 0.027 0.000 1.002 185 S CB 1.686 64.901 63.200 0.026 0.000 1.043 185 S HN 1.672 nan 8.310 nan 0.000 0.517 186 V N 1.009 120.946 119.914 0.038 0.000 2.655 186 V HA 0.483 4.603 4.120 0.000 0.000 0.301 186 V C -1.481 174.654 176.094 0.068 0.000 1.082 186 V CA -0.525 61.806 62.300 0.051 0.000 0.899 186 V CB 1.805 33.645 31.823 0.030 0.000 1.014 186 V HN 0.973 nan 8.190 nan 0.000 0.429 187 Q N 4.682 124.550 119.800 0.113 0.000 2.261 187 Q HA 0.599 4.940 4.340 0.000 0.000 0.252 187 Q C -1.300 174.800 176.000 0.168 0.000 0.915 187 Q CA 0.017 55.909 55.803 0.149 0.000 0.915 187 Q CB 1.645 30.496 28.738 0.188 0.000 1.204 187 Q HN 0.762 nan 8.270 nan 0.000 0.421 188 L N 3.045 124.345 121.223 0.128 0.000 2.334 188 L HA 0.851 5.191 4.340 0.000 0.000 0.275 188 L C -1.199 175.693 176.870 0.038 0.000 1.036 188 L CA -0.177 54.699 54.840 0.059 0.000 0.807 188 L CB 1.861 43.924 42.059 0.006 0.000 1.231 188 L HN 0.777 nan 8.230 nan 0.000 0.438 189 A N 2.831 125.602 122.820 -0.082 0.000 2.457 189 A HA 0.543 4.863 4.320 0.000 0.000 0.283 189 A C -1.386 176.049 177.584 -0.249 0.000 1.166 189 A CA -0.719 51.122 52.037 -0.326 0.000 0.740 189 A CB 0.221 19.038 19.000 -0.305 0.000 1.181 189 A HN 0.615 nan 8.150 nan 0.000 0.446 190 D N 2.248 122.451 120.400 -0.329 0.000 2.343 190 D HA 0.381 5.021 4.640 0.000 0.000 0.255 190 D C -0.420 175.536 176.300 -0.574 0.000 1.187 190 D CA 0.863 54.633 54.000 -0.384 0.000 0.875 190 D CB 0.446 41.087 40.800 -0.265 0.000 1.136 190 D HN 0.520 nan 8.370 nan 0.000 0.469 191 H N 1.546 120.045 119.070 -0.953 0.000 2.467 191 H HA 0.328 4.885 4.556 0.001 0.000 0.326 191 H C -0.728 174.010 175.328 -0.985 0.000 1.094 191 H CA -0.289 55.173 56.048 -0.975 0.000 1.253 191 H CB 0.487 29.277 29.762 -1.620 0.000 1.439 191 H HN 0.302 nan 8.280 nan 0.000 0.479 192 Y N 1.496 121.701 120.300 -0.159 0.000 2.332 192 Y HA 0.270 4.821 4.550 0.001 0.000 0.326 192 Y C 0.082 175.993 175.900 0.018 0.000 0.978 192 Y CA -0.671 57.400 58.100 -0.049 0.000 1.205 192 Y CB 1.424 39.849 38.460 -0.058 0.000 1.131 192 Y HN 0.543 nan 8.280 nan 0.000 0.462 193 Q N 2.641 122.560 119.800 0.199 0.000 2.306 193 Q HA 0.606 4.946 4.340 0.000 0.000 0.265 193 Q C -1.436 174.661 176.000 0.161 0.000 1.022 193 Q CA -1.111 54.818 55.803 0.211 0.000 0.853 193 Q CB 2.090 31.017 28.738 0.314 0.000 1.327 193 Q HN 0.692 nan 8.270 nan 0.000 0.449 194 Q N 2.556 122.437 119.800 0.135 0.000 2.263 194 Q HA 0.412 4.752 4.340 0.000 0.000 0.266 194 Q C -1.972 174.076 176.000 0.080 0.000 1.002 194 Q CA -0.341 55.508 55.803 0.077 0.000 0.790 194 Q CB 1.628 30.407 28.738 0.069 0.000 1.272 194 Q HN 0.697 nan 8.270 nan 0.000 0.435 195 N N 2.400 121.094 118.700 -0.009 0.000 2.296 195 N HA 0.608 5.349 4.740 0.000 0.000 0.294 195 N C -1.402 174.077 175.510 -0.051 0.000 1.033 195 N CA -0.462 52.595 53.050 0.012 0.000 0.839 195 N CB 2.104 40.536 38.487 -0.091 0.000 1.395 195 N HN 0.751 nan 8.380 nan 0.000 0.479 196 T N -1.378 113.271 114.554 0.157 0.000 2.893 196 T HA 0.498 4.849 4.350 0.000 0.000 0.293 196 T C -3.059 171.857 174.700 0.360 0.000 1.027 196 T CA -1.969 60.239 62.100 0.180 0.000 0.988 196 T CB 2.480 71.417 68.868 0.115 0.000 1.043 196 T HN 0.175 nan 8.240 nan 0.000 0.461 197 P HA 0.322 nan 4.420 nan 0.000 0.271 197 P C 0.535 177.954 177.300 0.198 0.000 1.218 197 P CA -0.538 62.749 63.100 0.310 0.000 0.780 197 P CB 1.239 33.082 31.700 0.239 0.000 0.901 198 I N 0.747 121.414 120.570 0.162 0.000 2.400 198 I HA 0.013 4.184 4.170 0.000 0.000 0.248 198 I C 1.731 177.895 176.117 0.079 0.000 1.109 198 I CA 0.882 62.247 61.300 0.109 0.000 1.425 198 I CB -0.530 37.522 38.000 0.085 0.000 1.094 198 I HN 0.444 nan 8.210 nan 0.000 0.425 199 G N -0.174 108.668 108.800 0.070 0.000 2.563 199 G HA2 0.045 4.005 3.960 0.000 0.000 0.283 199 G HA3 0.045 4.005 3.960 0.000 0.000 0.283 199 G C -0.118 174.812 174.900 0.049 0.000 1.309 199 G CA -0.114 45.016 45.100 0.050 0.000 1.022 199 G HN 0.068 nan 8.290 nan 0.000 0.501 200 D N -1.078 119.344 120.400 0.035 0.000 2.417 200 D HA 0.163 4.803 4.640 0.000 0.000 0.207 200 D C 1.661 177.976 176.300 0.025 0.000 1.075 200 D CA 0.208 54.227 54.000 0.032 0.000 0.851 200 D CB 0.241 41.056 40.800 0.025 0.000 0.976 200 D HN 0.458 nan 8.370 nan 0.000 0.505 201 G N 2.106 110.917 108.800 0.018 0.000 2.732 201 G HA2 0.220 4.180 3.960 0.000 0.000 0.244 201 G HA3 0.220 4.180 3.960 0.000 0.000 0.244 201 G C -2.060 172.846 174.900 0.010 0.000 1.226 201 G CA -0.632 44.473 45.100 0.009 0.000 0.860 201 G HN -0.012 nan 8.290 nan 0.000 0.583 202 P HA 0.317 nan 4.420 nan 0.000 0.275 202 P C -0.275 177.021 177.300 -0.008 0.000 1.228 202 P CA -0.133 62.968 63.100 0.002 0.000 0.786 202 P CB 1.408 33.104 31.700 -0.007 0.000 0.927 203 V N 0.004 119.924 119.914 0.010 0.000 3.001 203 V HA 0.448 4.569 4.120 0.000 0.000 0.314 203 V C -0.492 175.613 176.094 0.018 0.000 1.099 203 V CA -1.367 60.932 62.300 -0.002 0.000 0.989 203 V CB 1.761 33.616 31.823 0.053 0.000 1.040 203 V HN 0.140 nan 8.190 nan 0.000 0.434 204 L N 3.391 124.605 121.223 -0.016 0.000 2.369 204 L HA 0.434 4.774 4.340 0.000 0.000 0.279 204 L C -0.226 176.675 176.870 0.052 0.000 1.108 204 L CA -0.016 54.804 54.840 -0.033 0.000 0.852 204 L CB 0.221 42.205 42.059 -0.125 0.000 1.169 204 L HN 0.546 nan 8.230 nan 0.000 0.452 205 L N 7.627 128.859 121.223 0.015 0.000 2.264 205 L HA 0.519 4.859 4.340 0.000 0.000 0.289 205 L C -1.892 174.998 176.870 0.033 0.000 1.044 205 L CA -1.363 53.485 54.840 0.013 0.000 0.807 205 L CB 0.936 42.995 42.059 0.000 0.000 1.192 205 L HN 0.443 nan 8.230 nan 0.000 0.425 206 P HA 0.230 nan 4.420 nan 0.000 0.279 206 P C -0.947 176.510 177.300 0.262 0.000 1.252 206 P CA -0.612 62.640 63.100 0.253 0.000 0.811 206 P CB 1.451 33.316 31.700 0.274 0.000 1.035 207 D N 0.617 121.207 120.400 0.318 0.000 2.387 207 D HA 0.180 4.821 4.640 0.000 0.000 0.251 207 D C 0.169 176.574 176.300 0.174 0.000 1.141 207 D CA -0.073 54.010 54.000 0.137 0.000 0.987 207 D CB 0.203 41.005 40.800 0.004 0.000 1.116 207 D HN 0.287 nan 8.370 nan 0.000 0.491 208 N N 1.003 119.791 118.700 0.147 0.000 2.407 208 N HA 0.103 4.844 4.740 0.000 0.000 0.250 208 N C -0.036 175.627 175.510 0.255 0.000 1.236 208 N CA 0.651 53.818 53.050 0.195 0.000 0.879 208 N CB 0.277 38.857 38.487 0.154 0.000 1.088 208 N HN 0.432 nan 8.380 nan 0.000 0.450 209 H N -1.048 118.062 119.070 0.066 0.000 2.876 209 H HA 0.286 4.842 4.556 0.000 0.000 0.284 209 H C -1.577 173.732 175.328 -0.031 0.000 1.445 209 H CA -0.902 55.144 56.048 -0.004 0.000 1.141 209 H CB 0.265 29.962 29.762 -0.107 0.000 1.816 209 H HN 0.538 nan 8.280 nan 0.000 0.511 210 Y N -0.186 119.853 120.300 -0.434 0.000 2.615 210 Y HA 0.710 5.260 4.550 0.000 0.000 0.341 210 Y C -1.757 173.917 175.900 -0.376 0.000 1.089 210 Y CA -1.547 56.174 58.100 -0.631 0.000 1.049 210 Y CB 1.401 39.195 38.460 -1.110 0.000 1.296 210 Y HN 0.546 nan 8.280 nan 0.000 0.470 211 L N 2.702 123.763 121.223 -0.271 0.000 2.287 211 L HA 0.464 4.804 4.340 0.000 0.000 0.287 211 L C 0.036 176.860 176.870 -0.076 0.000 1.022 211 L CA -0.928 53.771 54.840 -0.236 0.000 0.814 211 L CB 1.886 43.848 42.059 -0.162 0.000 1.217 211 L HN 0.814 nan 8.230 nan 0.000 0.420 212 S N 2.179 117.827 115.700 -0.087 0.000 2.422 212 S HA 0.329 4.799 4.470 0.000 0.000 0.283 212 S C -0.093 174.533 174.600 0.042 0.000 1.163 212 S CA -0.417 57.819 58.200 0.061 0.000 1.054 212 S CB 0.062 63.297 63.200 0.057 0.000 0.967 212 S HN 0.577 nan 8.310 nan 0.000 0.499 213 T N 6.076 120.672 114.554 0.069 0.000 2.770 213 T HA 0.414 4.764 4.350 0.000 0.000 0.283 213 T C -0.679 174.111 174.700 0.149 0.000 0.988 213 T CA -0.609 61.546 62.100 0.092 0.000 0.957 213 T CB 1.260 70.166 68.868 0.065 0.000 0.930 213 T HN 0.654 nan 8.240 nan 0.000 0.443 214 Q N 1.736 121.635 119.800 0.165 0.000 2.331 214 Q HA 0.678 5.018 4.340 0.000 0.000 0.267 214 Q C -0.807 175.306 176.000 0.187 0.000 1.006 214 Q CA -0.645 55.272 55.803 0.190 0.000 0.818 214 Q CB 1.958 30.820 28.738 0.206 0.000 1.276 214 Q HN 0.587 nan 8.270 nan 0.000 0.450 215 S N 0.912 116.727 115.700 0.193 0.000 2.548 215 S HA 0.896 5.367 4.470 0.000 0.000 0.286 215 S C -1.372 173.305 174.600 0.128 0.000 1.098 215 S CA -0.849 57.428 58.200 0.128 0.000 0.930 215 S CB 1.885 65.125 63.200 0.066 0.000 1.070 215 S HN 0.647 nan 8.310 nan 0.000 0.480 216 A N 2.429 125.286 122.820 0.062 0.000 2.398 216 A HA 0.778 5.098 4.320 0.000 0.000 0.301 216 A C -1.231 176.345 177.584 -0.014 0.000 1.041 216 A CA -0.626 51.440 52.037 0.048 0.000 0.711 216 A CB 0.733 19.772 19.000 0.065 0.000 1.240 216 A HN 0.727 nan 8.150 nan 0.000 0.420 217 L N 2.010 123.191 121.223 -0.070 0.000 2.331 217 L HA 0.828 5.169 4.340 0.000 0.000 0.275 217 L C 0.515 177.345 176.870 -0.067 0.000 1.022 217 L CA -0.523 54.209 54.840 -0.180 0.000 0.812 217 L CB 2.011 43.733 42.059 -0.561 0.000 1.257 217 L HN 0.933 nan 8.230 nan 0.000 0.435 218 S N 0.744 116.490 115.700 0.077 0.000 2.656 218 S HA 0.678 5.148 4.470 0.000 0.000 0.273 218 S C -1.273 173.455 174.600 0.214 0.000 1.168 218 S CA -1.123 57.197 58.200 0.200 0.000 0.817 218 S CB 2.613 65.870 63.200 0.094 0.000 1.146 218 S HN 0.376 nan 8.310 nan 0.000 0.475 219 K N 0.429 120.898 120.400 0.116 0.000 2.295 219 K HA 0.579 4.899 4.320 0.000 0.000 0.239 219 K C -1.578 175.130 176.600 0.181 0.000 0.991 219 K CA -0.581 55.710 56.287 0.006 0.000 0.845 219 K CB 1.394 33.835 32.500 -0.099 0.000 1.197 219 K HN 0.795 nan 8.250 nan 0.000 0.441 220 D N 1.641 122.343 120.400 0.504 0.000 2.461 220 D HA 0.294 4.934 4.640 0.000 0.000 0.240 220 D C -1.948 174.402 176.300 0.084 0.000 1.094 220 D CA -2.245 51.867 54.000 0.186 0.000 0.868 220 D CB 1.463 42.259 40.800 -0.007 0.000 1.062 220 D HN -0.039 nan 8.370 nan 0.000 0.530 221 P HA -0.123 nan 4.420 nan 0.000 0.217 221 P C 0.376 177.666 177.300 -0.017 0.000 1.151 221 P CA 0.935 64.047 63.100 0.020 0.000 0.849 221 P CB 0.242 31.949 31.700 0.012 0.000 0.787 222 N N -0.041 118.632 118.700 -0.045 0.000 2.441 222 N HA 0.013 4.753 4.740 0.000 0.000 0.225 222 N C 0.040 175.480 175.510 -0.116 0.000 1.208 222 N CA 0.453 53.464 53.050 -0.065 0.000 0.847 222 N CB -0.211 38.241 38.487 -0.059 0.000 1.121 222 N HN 0.220 nan 8.380 nan 0.000 0.479 223 E N 0.834 120.936 120.200 -0.163 0.000 2.220 223 E HA 0.230 4.580 4.350 0.000 0.000 0.256 223 E C 0.361 176.866 176.600 -0.158 0.000 0.881 223 E CA -0.526 55.705 56.400 -0.283 0.000 0.766 223 E CB 0.737 29.980 29.700 -0.762 0.000 1.187 223 E HN -0.252 nan 8.360 nan 0.000 0.419 224 K N 2.579 122.925 120.400 -0.090 0.000 2.228 224 K HA 0.122 4.442 4.320 0.000 0.000 0.202 224 K C 0.303 176.911 176.600 0.014 0.000 1.051 224 K CA 0.360 56.632 56.287 -0.024 0.000 0.960 224 K CB -0.078 32.410 32.500 -0.020 0.000 0.743 224 K HN 0.264 nan 8.250 nan 0.000 0.458 225 R N 1.692 122.192 120.500 0.000 0.000 2.679 225 R HA 0.048 4.388 4.340 0.000 0.000 0.269 225 R C -0.065 176.358 176.300 0.204 0.000 1.076 225 R CA -0.248 55.897 56.100 0.075 0.000 1.160 225 R CB 0.141 30.476 30.300 0.058 0.000 1.054 225 R HN -0.051 nan 8.270 nan 0.000 0.507 226 D N 2.177 122.730 120.400 0.255 0.000 2.382 226 D HA 0.011 4.651 4.640 0.000 0.000 0.259 226 D C -0.394 176.213 176.300 0.511 0.000 1.224 226 D CA 0.449 54.678 54.000 0.381 0.000 0.894 226 D CB 0.184 41.207 40.800 0.371 0.000 1.127 226 D HN 0.515 nan 8.370 nan 0.000 0.487 227 H N 1.643 120.712 119.070 -0.002 0.000 2.959 227 H HA 0.655 5.211 4.556 0.000 0.000 0.296 227 H C -1.332 173.365 175.328 -1.050 0.000 1.421 227 H CA -1.266 54.516 56.048 -0.443 0.000 1.206 227 H CB 1.123 30.752 29.762 -0.223 0.000 1.891 227 H HN 0.401 nan 8.280 nan 0.000 0.573 228 M N 1.707 120.772 119.600 -0.893 0.000 2.294 228 M HA 0.398 4.879 4.480 0.000 0.000 0.280 228 M C -2.244 173.995 176.300 -0.102 0.000 1.085 228 M CA -0.625 54.337 55.300 -0.564 0.000 0.969 228 M CB 1.947 34.186 32.600 -0.601 0.000 1.770 228 M HN 0.355 nan 8.290 nan 0.000 0.485 229 V N 5.131 125.040 119.914 -0.008 0.000 2.427 229 V HA 0.604 4.724 4.120 0.000 0.000 0.286 229 V C -0.878 175.229 176.094 0.022 0.000 1.034 229 V CA -0.678 61.625 62.300 0.004 0.000 0.893 229 V CB 1.559 33.395 31.823 0.022 0.000 0.982 229 V HN 0.764 nan 8.190 nan 0.000 0.452 230 L N 6.250 127.480 121.223 0.012 0.000 2.362 230 L HA 0.672 5.012 4.340 0.000 0.000 0.275 230 L C -1.195 175.647 176.870 -0.046 0.000 0.998 230 L CA -0.225 54.630 54.840 0.026 0.000 0.820 230 L CB 1.636 43.800 42.059 0.175 0.000 1.270 230 L HN 0.554 nan 8.230 nan 0.000 0.415 231 L N 4.618 125.805 121.223 -0.060 0.000 2.362 231 L HA 0.666 5.006 4.340 0.000 0.000 0.275 231 L C -1.230 175.557 176.870 -0.139 0.000 0.998 231 L CA -0.088 54.678 54.840 -0.123 0.000 0.820 231 L CB 1.745 43.757 42.059 -0.079 0.000 1.270 231 L HN 0.839 nan 8.230 nan 0.000 0.415 232 E N 3.929 123.962 120.200 -0.279 0.000 2.366 232 E HA 0.478 4.829 4.350 0.000 0.000 0.278 232 E C -1.939 174.385 176.600 -0.460 0.000 0.923 232 E CA -0.514 55.752 56.400 -0.224 0.000 0.761 232 E CB 2.740 32.382 29.700 -0.096 0.000 1.231 232 E HN 0.392 nan 8.360 nan 0.000 0.443 233 F N 1.059 121.031 119.950 0.037 0.000 2.518 233 F HA 0.429 4.956 4.527 0.000 0.000 0.323 233 F C -0.567 175.254 175.800 0.034 0.000 1.129 233 F CA -0.724 57.303 58.000 0.044 0.000 0.920 233 F CB 1.768 40.794 39.000 0.043 0.000 1.160 233 F HN 0.080 nan 8.300 nan 0.000 0.440 234 V N 2.212 122.237 119.914 0.185 0.000 2.577 234 V HA 0.684 4.804 4.120 0.000 0.000 0.303 234 V C -0.504 175.618 176.094 0.047 0.000 1.042 234 V CA -0.599 61.752 62.300 0.085 0.000 0.872 234 V CB 2.053 33.899 31.823 0.039 0.000 0.998 234 V HN 0.761 nan 8.190 nan 0.000 0.423 235 T N 3.511 118.046 114.554 -0.031 0.000 2.921 235 T HA 0.751 5.102 4.350 0.000 0.000 0.297 235 T C -0.225 174.306 174.700 -0.281 0.000 1.013 235 T CA 0.103 62.132 62.100 -0.118 0.000 0.990 235 T CB 1.486 70.317 68.868 -0.061 0.000 1.023 235 T HN 1.118 nan 8.240 nan 0.000 0.447 236 A N 3.049 125.588 122.820 -0.468 0.000 2.407 236 A HA 0.880 5.200 4.320 0.000 0.000 0.248 236 A C 0.589 177.845 177.584 -0.547 0.000 1.082 236 A CA 0.184 51.833 52.037 -0.647 0.000 0.785 236 A CB -0.079 18.136 19.000 -1.309 0.000 1.020 236 A HN 1.698 nan 8.150 nan 0.000 0.489 237 A N -0.267 122.150 122.820 -0.672 0.000 2.493 237 A HA 0.749 5.069 4.320 0.000 0.000 0.300 237 A C 0.583 177.830 177.584 -0.561 0.000 1.152 237 A CA 0.107 51.771 52.037 -0.621 0.000 0.643 237 A CB -0.227 18.374 19.000 -0.664 0.000 1.316 237 A HN 2.698 nan 8.150 nan 0.000 0.469 238 G N -1.310 107.402 108.800 -0.148 0.000 2.225 238 G HA2 0.075 4.035 3.960 0.000 0.000 0.264 238 G HA3 0.075 4.035 3.960 0.000 0.000 0.264 238 G C -0.351 174.609 174.900 0.100 0.000 1.060 238 G CA 0.435 45.630 45.100 0.159 0.000 0.833 238 G HN 1.678 nan 8.290 nan 0.000 0.498 239 L N 0.854 122.114 121.223 0.061 0.000 2.406 239 L HA 0.608 4.949 4.340 0.000 0.000 0.272 239 L C 0.192 177.130 176.870 0.113 0.000 0.980 239 L CA -0.700 54.163 54.840 0.039 0.000 0.831 239 L CB 1.935 43.935 42.059 -0.098 0.000 1.253 239 L HN -0.032 nan 8.230 nan 0.000 0.406 240 V N 7.179 127.130 119.914 0.062 0.000 2.479 240 V HA 0.163 4.283 4.120 0.000 0.000 0.281 240 V C -1.737 174.392 176.094 0.059 0.000 1.031 240 V CA -1.034 61.289 62.300 0.039 0.000 1.038 240 V CB 0.674 32.510 31.823 0.022 0.000 0.981 240 V HN 0.682 nan 8.190 nan 0.000 0.478 241 P HA -0.023 nan 4.420 nan 0.000 0.263 241 P C 0.351 177.680 177.300 0.048 0.000 1.175 241 P CA 0.185 63.294 63.100 0.015 0.000 0.761 241 P CB 0.124 31.730 31.700 -0.157 0.000 0.794 242 R N 1.342 121.897 120.500 0.091 0.000 3.079 242 R HA -0.143 4.197 4.340 0.000 0.000 0.254 242 R C 0.217 176.556 176.300 0.065 0.000 0.900 242 R CA 1.379 57.523 56.100 0.074 0.000 0.641 242 R CB -1.823 28.504 30.300 0.044 0.000 1.307 242 R HN 0.883 nan 8.270 nan 0.000 0.477 243 G N -1.611 107.239 108.800 0.083 0.000 2.570 243 G HA2 0.589 4.550 3.960 0.000 0.000 0.310 243 G HA3 0.589 4.550 3.960 0.000 0.000 0.310 243 G C -0.187 174.757 174.900 0.074 0.000 1.266 243 G CA 0.412 45.550 45.100 0.064 0.000 0.825 243 G HN 0.441 nan 8.290 nan 0.000 0.483 244 T N -3.994 110.589 114.554 0.048 0.000 2.560 244 T HA 0.861 5.212 4.350 0.000 0.000 0.208 244 T C 0.795 175.510 174.700 0.026 0.000 0.757 244 T CA 0.492 62.620 62.100 0.047 0.000 1.366 244 T CB 1.120 70.033 68.868 0.075 0.000 1.689 244 T HN 2.689 nan 8.240 nan 0.000 0.447 245 G N 0.000 108.825 108.800 0.042 0.000 5.446 245 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 245 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 245 G CA 0.000 45.127 45.100 0.044 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925