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 6prc_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.515 177.584 -0.116 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 L N 1.653 122.795 121.223 -0.135 0.000 2.329 2 L HA 0.600 4.940 4.340 -0.000 0.000 0.279 2 L C 0.109 176.844 176.870 -0.226 0.000 1.014 2 L CA -0.427 54.301 54.840 -0.186 0.000 0.814 2 L CB 1.434 43.388 42.059 -0.175 0.000 1.257 2 L HN 0.442 nan 8.230 nan 0.000 0.424 3 L N 1.349 122.373 121.223 -0.332 0.000 2.492 3 L HA -0.014 4.325 4.340 -0.000 0.000 0.280 3 L C 1.708 178.298 176.870 -0.466 0.000 1.240 3 L CA 0.420 54.955 54.840 -0.508 0.000 0.831 3 L CB 0.542 42.037 42.059 -0.939 0.000 1.100 3 L HN 0.960 nan 8.230 nan 0.000 0.505 4 S N 1.406 116.876 115.700 -0.385 0.000 2.400 4 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 4 S C 1.198 175.771 174.600 -0.045 0.000 1.025 4 S CA 1.578 59.693 58.200 -0.143 0.000 0.993 4 S CB -0.452 62.743 63.200 -0.009 0.000 0.808 4 S HN 0.639 nan 8.310 nan 0.000 0.478 5 F N 0.497 120.469 119.950 0.037 0.000 2.664 5 F HA 0.573 5.100 4.527 -0.000 0.000 0.303 5 F C 1.715 177.614 175.800 0.166 0.000 1.092 5 F CA -0.617 57.436 58.000 0.089 0.000 1.305 5 F CB -0.412 38.665 39.000 0.128 0.000 1.054 5 F HN 0.241 nan 8.300 nan 0.000 0.565 6 E N 1.586 121.788 120.200 0.004 0.000 2.076 6 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 6 E C 2.335 179.009 176.600 0.122 0.000 0.979 6 E CA 0.706 57.158 56.400 0.087 0.000 0.807 6 E CB -0.057 29.530 29.700 -0.188 0.000 0.761 6 E HN 0.418 nan 8.360 nan 0.000 0.454 7 R N 1.205 121.703 120.500 -0.003 0.000 2.117 7 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 7 R C 2.250 178.530 176.300 -0.034 0.000 1.143 7 R CA 2.252 58.319 56.100 -0.056 0.000 0.968 7 R CB -0.176 30.088 30.300 -0.060 0.000 0.863 7 R HN 0.145 nan 8.270 nan 0.000 0.444 8 K N -1.526 118.848 120.400 -0.043 0.000 2.365 8 K HA -0.133 4.187 4.320 -0.000 0.000 0.199 8 K C 0.965 177.469 176.600 -0.161 0.000 1.045 8 K CA 1.253 57.450 56.287 -0.149 0.000 0.962 8 K CB -0.069 32.267 32.500 -0.273 0.000 0.759 8 K HN 0.287 nan 8.250 nan 0.000 0.469 9 Y N 1.357 121.672 120.300 0.025 0.000 2.510 9 Y HA 0.188 4.738 4.550 -0.000 0.000 0.273 9 Y C 0.821 176.761 175.900 0.067 0.000 1.119 9 Y CA -0.213 57.918 58.100 0.052 0.000 1.286 9 Y CB 0.342 38.846 38.460 0.075 0.000 1.061 9 Y HN -0.156 nan 8.280 nan 0.000 0.542 10 R N 2.004 122.576 120.500 0.120 0.000 4.576 10 R HA 0.146 4.486 4.340 -0.000 0.000 0.185 10 R C -0.523 175.914 176.300 0.227 0.000 1.837 10 R CA -0.114 55.994 56.100 0.014 0.000 1.520 10 R CB -0.654 29.358 30.300 -0.479 0.000 1.403 10 R HN 0.062 nan 8.270 nan 0.000 0.831 11 V N -1.375 118.724 119.914 0.308 0.000 2.732 11 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 11 V C 0.458 176.715 176.094 0.271 0.000 1.053 11 V CA -1.443 60.998 62.300 0.235 0.000 0.957 11 V CB 1.692 33.603 31.823 0.148 0.000 1.018 11 V HN 0.501 nan 8.190 nan 0.000 0.452 12 R N 2.166 122.793 120.500 0.211 0.000 2.694 12 R HA 0.698 5.038 4.340 -0.000 0.000 0.268 12 R C 0.339 176.707 176.300 0.112 0.000 1.061 12 R CA 0.457 56.658 56.100 0.169 0.000 1.133 12 R CB 0.197 30.583 30.300 0.144 0.000 1.020 12 R HN 2.184 nan 8.270 nan 0.000 0.475 13 G N -0.964 107.887 108.800 0.085 0.000 2.440 13 G HA2 0.342 4.302 3.960 -0.000 0.000 0.684 13 G HA3 0.342 4.302 3.960 -0.000 0.000 0.684 13 G C 0.332 175.250 174.900 0.029 0.000 1.309 13 G CA -0.227 44.911 45.100 0.063 0.000 0.931 13 G HN 1.515 nan 8.290 nan 0.000 0.612 14 G N -1.898 106.924 108.800 0.038 0.000 2.213 14 G HA2 0.170 4.130 3.960 -0.000 0.000 0.226 14 G HA3 0.170 4.130 3.960 -0.000 0.000 0.226 14 G C 1.038 175.950 174.900 0.020 0.000 0.992 14 G CA 1.192 46.301 45.100 0.015 0.000 0.632 14 G HN 2.722 nan 8.290 nan 0.000 0.511 15 T N -0.080 114.511 114.554 0.061 0.000 2.926 15 T HA 0.531 4.881 4.350 -0.000 0.000 0.307 15 T C 1.480 176.240 174.700 0.101 0.000 1.059 15 T CA 0.077 62.242 62.100 0.108 0.000 1.122 15 T CB 1.606 70.552 68.868 0.131 0.000 0.972 15 T HN 0.129 nan 8.240 nan 0.000 0.545 16 L N 1.779 123.093 121.223 0.152 0.000 2.179 16 L HA 0.495 4.835 4.340 -0.000 0.000 0.208 16 L C 0.858 177.802 176.870 0.124 0.000 1.096 16 L CA 1.149 56.081 54.840 0.155 0.000 0.779 16 L CB -0.765 41.449 42.059 0.257 0.000 0.922 16 L HN 0.815 nan 8.230 nan 0.000 0.443 17 I N -2.733 117.890 120.570 0.089 0.000 2.800 17 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 17 I C 0.640 176.700 176.117 -0.095 0.000 1.538 17 I CA 0.229 61.485 61.300 -0.073 0.000 1.010 17 I CB 1.693 39.557 38.000 -0.227 0.000 1.381 17 I HN 0.151 nan 8.210 nan 0.000 0.462 18 G N 3.769 112.505 108.800 -0.106 0.000 2.420 18 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.221 18 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.221 18 G C 1.146 176.050 174.900 0.008 0.000 1.117 18 G CA 0.563 45.667 45.100 0.007 0.000 0.657 18 G HN 2.193 nan 8.290 nan 0.000 0.512 19 G N 0.598 109.418 108.800 0.033 0.000 2.556 19 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.283 19 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.283 19 G C 0.592 175.516 174.900 0.040 0.000 1.177 19 G CA 1.099 46.219 45.100 0.033 0.000 0.978 19 G HN 0.956 nan 8.290 nan 0.000 0.554 20 D N 0.249 120.659 120.400 0.016 0.000 2.264 20 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 20 D C 2.475 178.772 176.300 -0.005 0.000 0.966 20 D CA 0.959 54.977 54.000 0.030 0.000 0.864 20 D CB -0.111 40.701 40.800 0.019 0.000 0.933 20 D HN 0.282 nan 8.370 nan 0.000 0.499 21 L N -0.058 121.090 121.223 -0.125 0.000 1.971 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 21 L C 1.174 177.786 176.870 -0.429 0.000 1.072 21 L CA 1.869 56.485 54.840 -0.373 0.000 0.758 21 L CB -0.682 41.018 42.059 -0.599 0.000 0.889 21 L HN -0.075 nan 8.230 nan 0.000 0.433 22 F N -1.219 118.777 119.950 0.076 0.000 2.668 22 F HA 0.266 4.793 4.527 -0.000 0.000 0.301 22 F C 0.534 176.070 175.800 -0.440 0.000 1.106 22 F CA -1.013 56.919 58.000 -0.113 0.000 1.289 22 F CB -0.433 38.394 39.000 -0.289 0.000 1.006 22 F HN 0.003 nan 8.300 nan 0.000 0.535 23 D N 2.412 122.847 120.400 0.057 0.000 2.498 23 D HA 0.202 4.841 4.640 -0.000 0.000 0.229 23 D C -0.464 175.931 176.300 0.159 0.000 1.188 23 D CA 0.388 54.433 54.000 0.074 0.000 1.028 23 D CB -0.490 40.413 40.800 0.172 0.000 1.087 23 D HN 0.183 nan 8.370 nan 0.000 0.510 24 F N -0.175 119.680 119.950 -0.158 0.000 2.926 24 F HA 0.570 5.097 4.527 -0.000 0.000 0.321 24 F C -1.632 174.076 175.800 -0.155 0.000 1.168 24 F CA -1.572 56.412 58.000 -0.027 0.000 0.890 24 F CB 0.871 39.941 39.000 0.116 0.000 1.357 24 F HN -0.111 nan 8.300 nan 0.000 0.468 25 W N 1.194 122.731 121.300 0.395 0.000 2.627 25 W HA 0.706 5.366 4.660 -0.000 0.000 0.339 25 W C -1.400 175.317 176.519 0.329 0.000 1.058 25 W CA -1.196 56.308 57.345 0.264 0.000 1.223 25 W CB 2.218 31.816 29.460 0.230 0.000 1.389 25 W HN 0.337 nan 8.180 nan 0.000 0.541 26 V N 3.203 123.397 119.914 0.467 0.000 2.305 26 V HA 0.511 4.631 4.120 -0.000 0.000 0.275 26 V C 0.690 177.003 176.094 0.365 0.000 1.020 26 V CA 0.531 63.056 62.300 0.376 0.000 0.811 26 V CB 0.556 32.560 31.823 0.302 0.000 1.031 26 V HN 0.958 nan 8.190 nan 0.000 0.439 27 G N 7.604 116.563 108.800 0.265 0.000 2.509 27 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.259 27 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.259 27 G C -1.146 173.815 174.900 0.102 0.000 1.169 27 G CA 0.230 45.424 45.100 0.156 0.000 0.953 27 G HN 0.532 nan 8.290 nan 0.000 0.563 28 P HA 0.122 nan 4.420 nan 0.000 0.227 28 P C 0.202 177.531 177.300 0.049 0.000 1.161 28 P CA 0.900 63.927 63.100 -0.121 0.000 0.788 28 P CB 0.017 31.523 31.700 -0.323 0.000 0.822 29 Y N 0.240 120.703 120.300 0.272 0.000 2.402 29 Y HA 0.241 4.791 4.550 -0.000 0.000 0.333 29 Y C 0.961 177.012 175.900 0.251 0.000 1.076 29 Y CA -0.978 57.251 58.100 0.215 0.000 1.299 29 Y CB -0.328 38.195 38.460 0.105 0.000 1.197 29 Y HN -0.152 nan 8.280 nan 0.000 0.517 30 F N 3.565 123.565 119.950 0.083 0.000 2.443 30 F HA 0.306 4.833 4.527 -0.000 0.000 0.353 30 F C 0.311 175.928 175.800 -0.305 0.000 1.101 30 F CA -0.458 57.294 58.000 -0.414 0.000 1.226 30 F CB 0.556 39.255 39.000 -0.501 0.000 1.140 30 F HN 0.336 nan 8.300 nan 0.000 0.557 31 V N 4.368 123.481 119.914 -1.335 0.000 2.597 31 V HA 0.450 4.570 4.120 -0.000 0.000 0.220 31 V C 1.224 176.514 176.094 -1.341 0.000 1.134 31 V CA 0.557 62.191 62.300 -1.110 0.000 1.159 31 V CB -1.342 29.832 31.823 -1.082 0.000 0.788 31 V HN 1.271 nan 8.190 nan 0.000 0.502 32 G N -0.716 107.254 108.800 -1.383 0.000 2.846 32 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.660 32 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.660 32 G C 0.024 174.654 174.900 -0.449 0.000 1.464 32 G CA 0.282 44.983 45.100 -0.666 0.000 0.891 32 G HN 0.563 nan 8.290 nan 0.000 0.552 33 F N 0.467 120.181 119.950 -0.393 0.000 2.120 33 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 33 F C 2.371 177.734 175.800 -0.728 0.000 1.095 33 F CA 2.795 60.372 58.000 -0.706 0.000 1.249 33 F CB -0.239 38.395 39.000 -0.610 0.000 0.995 33 F HN 0.341 nan 8.300 nan 0.000 0.480 34 F N 0.342 120.167 119.950 -0.209 0.000 2.367 34 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 34 F C 2.641 178.281 175.800 -0.266 0.000 1.094 34 F CA 0.867 58.745 58.000 -0.204 0.000 1.409 34 F CB -1.460 37.541 39.000 0.001 0.000 1.064 34 F HN 0.023 nan 8.300 nan 0.000 0.528 35 G N 0.145 108.813 108.800 -0.220 0.000 2.469 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 35 G C 1.853 176.559 174.900 -0.324 0.000 1.150 35 G CA 1.347 46.277 45.100 -0.284 0.000 0.763 35 G HN 0.260 nan 8.290 nan 0.000 0.561 36 V N 1.624 121.197 119.914 -0.569 0.000 2.358 36 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 36 V C 3.247 179.055 176.094 -0.477 0.000 1.047 36 V CA 2.379 64.303 62.300 -0.626 0.000 1.035 36 V CB -0.244 30.926 31.823 -1.089 0.000 0.658 36 V HN 0.617 nan 8.190 nan 0.000 0.452 37 S N 0.732 116.107 115.700 -0.542 0.000 2.395 37 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 37 S C 2.151 176.827 174.600 0.127 0.000 1.027 37 S CA 0.998 59.050 58.200 -0.247 0.000 0.965 37 S CB -0.443 62.608 63.200 -0.249 0.000 0.812 37 S HN 0.526 nan 8.310 nan 0.000 0.482 38 A N 2.624 125.535 122.820 0.152 0.000 1.903 38 A HA -0.061 4.258 4.320 -0.000 0.000 0.219 38 A C 2.217 179.905 177.584 0.174 0.000 1.191 38 A CA 1.813 54.004 52.037 0.258 0.000 0.638 38 A CB -0.806 18.383 19.000 0.315 0.000 0.823 38 A HN 0.530 nan 8.150 nan 0.000 0.451 39 I N -1.776 118.833 120.570 0.065 0.000 2.353 39 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 39 I C 2.308 178.463 176.117 0.063 0.000 1.119 39 I CA 1.003 62.322 61.300 0.032 0.000 1.417 39 I CB -1.354 36.617 38.000 -0.049 0.000 1.078 39 I HN 0.450 nan 8.210 nan 0.000 0.421 40 F N 2.111 121.973 119.950 -0.147 0.000 2.069 40 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 40 F C 2.315 178.063 175.800 -0.086 0.000 1.113 40 F CA 1.712 59.601 58.000 -0.185 0.000 1.214 40 F CB -0.802 37.948 39.000 -0.417 0.000 0.978 40 F HN -0.085 nan 8.300 nan 0.000 0.474 41 F N 0.395 120.197 119.950 -0.248 0.000 2.186 41 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 41 F C 2.384 177.998 175.800 -0.309 0.000 1.090 41 F CA 1.368 59.135 58.000 -0.388 0.000 1.307 41 F CB -0.943 37.919 39.000 -0.230 0.000 1.019 41 F HN -0.031 nan 8.300 nan 0.000 0.489 42 I N -0.871 119.703 120.570 0.006 0.000 2.163 42 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 42 I C 2.460 178.529 176.117 -0.079 0.000 1.085 42 I CA 1.561 62.825 61.300 -0.060 0.000 1.347 42 I CB -0.562 37.424 38.000 -0.024 0.000 1.044 42 I HN 0.121 nan 8.210 nan 0.000 0.408 43 F N 1.276 121.121 119.950 -0.175 0.000 2.069 43 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 43 F C 2.244 177.920 175.800 -0.207 0.000 1.113 43 F CA 1.628 59.527 58.000 -0.168 0.000 1.214 43 F CB -0.384 38.532 39.000 -0.141 0.000 0.978 43 F HN -0.137 nan 8.300 nan 0.000 0.474 44 L N 0.910 121.768 121.223 -0.610 0.000 1.978 44 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 44 L C 2.749 179.347 176.870 -0.454 0.000 1.075 44 L CA 2.418 56.869 54.840 -0.647 0.000 0.767 44 L CB -2.208 39.527 42.059 -0.540 0.000 0.890 44 L HN 0.463 nan 8.230 nan 0.000 0.434 45 G N -1.395 107.208 108.800 -0.328 0.000 2.408 45 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 45 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 45 G C 1.716 176.457 174.900 -0.265 0.000 1.150 45 G CA 0.819 45.751 45.100 -0.281 0.000 0.776 45 G HN 0.274 nan 8.290 nan 0.000 0.542 46 V N 1.065 120.821 119.914 -0.262 0.000 2.427 46 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 46 V C 3.105 179.069 176.094 -0.217 0.000 1.051 46 V CA 2.092 64.268 62.300 -0.208 0.000 1.048 46 V CB -0.319 31.409 31.823 -0.159 0.000 0.666 46 V HN 0.356 nan 8.190 nan 0.000 0.456 47 S N 0.304 115.798 115.700 -0.343 0.000 2.359 47 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 47 S C 1.912 176.397 174.600 -0.192 0.000 1.035 47 S CA 1.600 59.604 58.200 -0.328 0.000 1.018 47 S CB -0.386 62.457 63.200 -0.595 0.000 0.876 47 S HN 0.464 nan 8.310 nan 0.000 0.448 48 L N 1.131 122.242 121.223 -0.186 0.000 2.046 48 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 48 L C 2.249 179.011 176.870 -0.180 0.000 1.077 48 L CA 1.094 55.881 54.840 -0.087 0.000 0.747 48 L CB -0.642 41.403 42.059 -0.023 0.000 0.896 48 L HN 0.292 nan 8.230 nan 0.000 0.432 49 I N -0.140 120.332 120.570 -0.162 0.000 2.151 49 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 49 I C 2.598 178.644 176.117 -0.117 0.000 1.080 49 I CA 1.651 62.862 61.300 -0.147 0.000 1.339 49 I CB -0.982 36.947 38.000 -0.118 0.000 1.039 49 I HN 0.337 nan 8.210 nan 0.000 0.409 50 G N -0.181 108.594 108.800 -0.042 0.000 2.414 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.215 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.215 50 G C 1.597 176.551 174.900 0.091 0.000 1.188 50 G CA 0.624 45.786 45.100 0.104 0.000 0.783 50 G HN 0.292 nan 8.290 nan 0.000 0.537 51 Y N 2.244 122.439 120.300 -0.175 0.000 2.097 51 Y HA -0.094 4.456 4.550 -0.000 0.000 0.282 51 Y C 2.961 178.572 175.900 -0.482 0.000 1.152 51 Y CA 1.266 59.227 58.100 -0.233 0.000 1.136 51 Y CB -0.857 37.480 38.460 -0.205 0.000 0.975 51 Y HN 0.256 nan 8.280 nan 0.000 0.498 52 A N 0.512 122.777 122.820 -0.923 0.000 1.883 52 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 52 A C 2.492 179.706 177.584 -0.617 0.000 1.186 52 A CA 2.532 53.835 52.037 -1.224 0.000 0.624 52 A CB -1.602 16.695 19.000 -1.171 0.000 0.822 52 A HN 0.628 nan 8.150 nan 0.000 0.444 53 A N 0.070 122.605 122.820 -0.474 0.000 2.019 53 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 53 A C 2.464 179.501 177.584 -0.912 0.000 1.164 53 A CA 2.269 53.948 52.037 -0.597 0.000 0.644 53 A CB -0.866 17.821 19.000 -0.522 0.000 0.805 53 A HN 1.056 nan 8.150 nan 0.000 0.449 54 S N -0.756 114.602 115.700 -0.571 0.000 2.406 54 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 54 S C 1.700 176.143 174.600 -0.263 0.000 1.020 54 S CA 1.066 59.096 58.200 -0.283 0.000 0.965 54 S CB -0.357 62.976 63.200 0.222 0.000 0.798 54 S HN 0.598 nan 8.310 nan 0.000 0.488 55 Q N 1.335 120.950 119.800 -0.309 0.000 2.435 55 Q HA 0.211 4.551 4.340 -0.000 0.000 0.207 55 Q C 1.282 177.148 176.000 -0.223 0.000 0.956 55 Q CA 0.717 56.379 55.803 -0.235 0.000 0.917 55 Q CB -0.510 28.069 28.738 -0.265 0.000 0.997 55 Q HN 0.677 nan 8.270 nan 0.000 0.497 56 G N 1.826 110.435 108.800 -0.318 0.000 2.535 56 G HA2 0.224 4.184 3.960 -0.000 0.000 0.282 56 G HA3 0.224 4.184 3.960 -0.000 0.000 0.282 56 G C -1.627 173.117 174.900 -0.260 0.000 1.350 56 G CA -0.731 44.206 45.100 -0.272 0.000 1.039 56 G HN 0.042 nan 8.290 nan 0.000 0.509 57 P HA 0.072 nan 4.420 nan 0.000 0.211 57 P C 1.094 178.272 177.300 -0.203 0.000 1.183 57 P CA 0.617 63.628 63.100 -0.148 0.000 0.901 57 P CB -0.355 31.299 31.700 -0.077 0.000 0.762 58 T N -0.757 113.694 114.554 -0.171 0.000 2.928 58 T HA 0.019 4.369 4.350 -0.000 0.000 0.305 58 T C -0.127 174.439 174.700 -0.224 0.000 1.035 58 T CA 0.037 62.076 62.100 -0.102 0.000 1.145 58 T CB -0.135 68.712 68.868 -0.035 0.000 0.963 58 T HN 0.116 nan 8.240 nan 0.000 0.545 59 W N 2.301 123.604 121.300 0.006 0.000 3.132 59 W HA 0.247 4.907 4.660 -0.000 0.000 0.364 59 W C 0.516 177.039 176.519 0.006 0.000 1.129 59 W CA -0.825 56.519 57.345 -0.003 0.000 1.815 59 W CB 0.433 29.890 29.460 -0.005 0.000 1.099 59 W HN 0.700 nan 8.180 nan 0.000 0.605 60 D N 0.550 121.083 120.400 0.220 0.000 2.425 60 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 60 D C -1.393 174.986 176.300 0.132 0.000 1.147 60 D CA -0.996 53.111 54.000 0.178 0.000 0.879 60 D CB 1.606 42.512 40.800 0.176 0.000 1.179 60 D HN -0.175 nan 8.370 nan 0.000 0.456 61 P HA -0.098 nan 4.420 nan 0.000 0.216 61 P C 0.876 178.078 177.300 -0.164 0.000 1.153 61 P CA 0.948 63.986 63.100 -0.104 0.000 0.848 61 P CB 0.025 31.554 31.700 -0.284 0.000 0.787 62 F N -0.323 119.675 119.950 0.080 0.000 2.269 62 F HA -0.043 4.484 4.527 -0.000 0.000 0.301 62 F C 2.299 178.145 175.800 0.076 0.000 1.082 62 F CA 1.287 59.334 58.000 0.079 0.000 1.360 62 F CB -1.042 37.999 39.000 0.069 0.000 1.041 62 F HN -0.071 nan 8.300 nan 0.000 0.512 63 A N -0.655 122.288 122.820 0.205 0.000 2.197 63 A HA 0.270 4.589 4.320 -0.000 0.000 0.210 63 A C 0.924 178.550 177.584 0.071 0.000 1.180 63 A CA -0.243 51.877 52.037 0.138 0.000 0.846 63 A CB -0.493 18.578 19.000 0.119 0.000 0.884 63 A HN 0.130 nan 8.150 nan 0.000 0.487 64 I N 0.761 121.358 120.570 0.044 0.000 2.752 64 I HA 0.160 4.329 4.170 -0.000 0.000 0.287 64 I C 0.567 176.699 176.117 0.026 0.000 1.188 64 I CA 0.703 61.997 61.300 -0.010 0.000 1.427 64 I CB 1.029 39.010 38.000 -0.031 0.000 1.365 64 I HN 0.143 nan 8.210 nan 0.000 0.585 65 S N 6.516 122.219 115.700 0.006 0.000 2.562 65 S HA 0.592 5.061 4.470 -0.000 0.000 0.274 65 S C -0.951 173.667 174.600 0.031 0.000 1.160 65 S CA -0.636 57.594 58.200 0.050 0.000 0.933 65 S CB 0.696 63.931 63.200 0.058 0.000 1.100 65 S HN 0.391 nan 8.310 nan 0.000 0.468 66 I N 4.457 125.080 120.570 0.088 0.000 2.382 66 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 66 I C -0.609 175.581 176.117 0.122 0.000 1.007 66 I CA -0.702 60.665 61.300 0.112 0.000 1.142 66 I CB 1.590 39.695 38.000 0.176 0.000 1.289 66 I HN 0.476 nan 8.210 nan 0.000 0.453 67 N N 7.849 126.560 118.700 0.019 0.000 2.443 67 N HA 0.547 5.287 4.740 -0.000 0.000 0.293 67 N C -2.524 172.762 175.510 -0.373 0.000 1.159 67 N CA -1.611 51.334 53.050 -0.175 0.000 0.904 67 N CB 0.987 39.391 38.487 -0.138 0.000 1.214 67 N HN 0.241 nan 8.380 nan 0.000 0.513 68 P HA 0.239 nan 4.420 nan 0.000 0.274 68 P C -2.575 174.437 177.300 -0.481 0.000 1.260 68 P CA -0.806 61.628 63.100 -1.110 0.000 0.793 68 P CB -0.278 30.494 31.700 -1.548 0.000 1.048 69 P HA 0.141 nan 4.420 nan 0.000 0.276 69 P C -0.336 176.909 177.300 -0.091 0.000 1.261 69 P CA -0.152 62.827 63.100 -0.201 0.000 0.800 69 P CB 0.315 31.881 31.700 -0.224 0.000 1.066 70 D N 0.234 120.671 120.400 0.061 0.000 2.443 70 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 70 D C 1.779 178.100 176.300 0.036 0.000 1.172 70 D CA 0.124 54.161 54.000 0.063 0.000 0.878 70 D CB 0.498 41.375 40.800 0.129 0.000 1.204 70 D HN 0.281 nan 8.370 nan 0.000 0.453 71 L N 1.464 122.634 121.223 -0.088 0.000 2.129 71 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 71 L C 2.403 179.224 176.870 -0.082 0.000 1.087 71 L CA 1.421 56.171 54.840 -0.150 0.000 0.757 71 L CB -0.555 41.388 42.059 -0.194 0.000 0.896 71 L HN 0.510 nan 8.230 nan 0.000 0.434 72 K N -0.367 119.981 120.400 -0.086 0.000 2.147 72 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 72 K C 1.793 178.283 176.600 -0.185 0.000 1.049 72 K CA 1.658 57.849 56.287 -0.160 0.000 0.936 72 K CB -0.620 31.732 32.500 -0.246 0.000 0.722 72 K HN 0.192 nan 8.250 nan 0.000 0.446 73 Y N 1.957 122.230 120.300 -0.045 0.000 2.574 73 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 73 Y C 1.817 177.717 175.900 -0.001 0.000 1.142 73 Y CA 0.821 58.915 58.100 -0.010 0.000 1.314 73 Y CB -0.551 37.914 38.460 0.009 0.000 0.991 73 Y HN 0.458 nan 8.280 nan 0.000 0.555 74 G N 0.621 109.458 108.800 0.063 0.000 2.582 74 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.288 74 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.288 74 G C 0.461 175.328 174.900 -0.055 0.000 1.247 74 G CA 0.354 45.440 45.100 -0.024 0.000 0.972 74 G HN 0.267 nan 8.290 nan 0.000 0.557 75 L N 2.529 123.679 121.223 -0.121 0.000 2.672 75 L HA 0.419 4.759 4.340 -0.000 0.000 0.236 75 L C 1.692 178.760 176.870 0.331 0.000 1.186 75 L CA 0.273 54.987 54.840 -0.210 0.000 0.977 75 L CB -0.881 41.024 42.059 -0.256 0.000 1.203 75 L HN 0.704 nan 8.230 nan 0.000 0.448 76 G N -0.501 108.486 108.800 0.312 0.000 2.552 76 G HA2 0.628 4.588 3.960 -0.000 0.000 0.318 76 G HA3 0.628 4.588 3.960 -0.000 0.000 0.318 76 G C -0.591 174.484 174.900 0.292 0.000 1.240 76 G CA -0.377 44.892 45.100 0.282 0.000 1.002 76 G HN 0.162 nan 8.290 nan 0.000 0.493 77 A N -0.634 122.289 122.820 0.171 0.000 2.366 77 A HA 0.686 5.006 4.320 -0.000 0.000 0.272 77 A C 0.597 178.197 177.584 0.026 0.000 1.135 77 A CA 0.342 52.421 52.037 0.070 0.000 0.804 77 A CB 0.234 19.251 19.000 0.028 0.000 1.064 77 A HN 1.598 nan 8.150 nan 0.000 0.499 78 A N 4.093 126.841 122.820 -0.120 0.000 2.294 78 A HA 0.817 5.137 4.320 -0.000 0.000 0.330 78 A C -2.421 174.972 177.584 -0.318 0.000 1.133 78 A CA -1.946 49.841 52.037 -0.417 0.000 0.836 78 A CB 0.026 18.643 19.000 -0.640 0.000 1.190 78 A HN 0.684 nan 8.150 nan 0.000 0.492 79 P HA -0.063 nan 4.420 nan 0.000 0.264 79 P C 0.936 178.062 177.300 -0.289 0.000 1.179 79 P CA -0.108 62.852 63.100 -0.234 0.000 0.763 79 P CB 0.409 32.007 31.700 -0.170 0.000 0.806 80 L N 4.112 125.137 121.223 -0.330 0.000 1.976 80 L HA -0.226 4.114 4.340 -0.000 0.000 0.223 80 L C 2.315 178.854 176.870 -0.553 0.000 1.081 80 L CA 1.967 56.449 54.840 -0.598 0.000 0.784 80 L CB -1.094 40.538 42.059 -0.712 0.000 0.896 80 L HN 0.406 nan 8.230 nan 0.000 0.438 81 L N -0.944 120.101 121.223 -0.295 0.000 2.551 81 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 81 L C 0.838 177.682 176.870 -0.043 0.000 1.153 81 L CA 0.566 55.380 54.840 -0.044 0.000 0.851 81 L CB -0.233 41.818 42.059 -0.014 0.000 0.959 81 L HN 0.411 nan 8.230 nan 0.000 0.451 82 E N -0.656 119.462 120.200 -0.136 0.000 2.815 82 E HA 0.249 4.599 4.350 -0.000 0.000 0.211 82 E C 0.863 177.328 176.600 -0.225 0.000 1.004 82 E CA 0.436 56.742 56.400 -0.155 0.000 1.173 82 E CB 0.948 30.541 29.700 -0.179 0.000 1.163 82 E HN 0.374 nan 8.360 nan 0.000 0.449 83 G N 0.359 109.078 108.800 -0.135 0.000 2.336 83 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.194 83 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.194 83 G C 1.076 175.957 174.900 -0.032 0.000 0.999 83 G CA -0.162 44.872 45.100 -0.110 0.000 0.669 83 G HN 0.444 nan 8.290 nan 0.000 0.482 84 G N 0.434 109.141 108.800 -0.154 0.000 2.402 84 G HA2 0.137 4.097 3.960 -0.000 0.000 0.216 84 G HA3 0.137 4.097 3.960 -0.000 0.000 0.216 84 G C 1.500 176.320 174.900 -0.133 0.000 1.162 84 G CA 1.521 46.504 45.100 -0.195 0.000 0.777 84 G HN 0.341 nan 8.290 nan 0.000 0.539 85 F N -0.405 119.536 119.950 -0.015 0.000 2.126 85 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 85 F C 2.310 178.123 175.800 0.022 0.000 1.096 85 F CA 0.650 58.644 58.000 -0.011 0.000 1.255 85 F CB -0.690 38.294 39.000 -0.026 0.000 0.997 85 F HN 0.352 nan 8.300 nan 0.000 0.479 86 W N 1.138 122.486 121.300 0.080 0.000 2.363 86 W HA -0.202 4.458 4.660 -0.000 0.000 0.296 86 W C 2.308 178.798 176.519 -0.048 0.000 1.212 86 W CA 1.758 59.114 57.345 0.018 0.000 1.260 86 W CB -0.403 28.982 29.460 -0.125 0.000 1.131 86 W HN 0.053 nan 8.180 nan 0.000 0.530 87 Q N -0.084 119.777 119.800 0.102 0.000 2.119 87 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 87 Q C 2.469 178.280 176.000 -0.314 0.000 0.972 87 Q CA 1.700 57.387 55.803 -0.194 0.000 0.847 87 Q CB -0.592 28.075 28.738 -0.117 0.000 0.903 87 Q HN 0.380 nan 8.270 nan 0.000 0.433 88 A N 1.068 123.784 122.820 -0.172 0.000 1.858 88 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 88 A C 2.040 179.497 177.584 -0.211 0.000 1.190 88 A CA 1.204 53.152 52.037 -0.148 0.000 0.617 88 A CB -0.712 18.261 19.000 -0.045 0.000 0.827 88 A HN 0.305 nan 8.150 nan 0.000 0.443 89 I N -0.112 120.335 120.570 -0.206 0.000 2.335 89 I HA -0.245 3.924 4.170 -0.000 0.000 0.251 89 I C 2.449 178.301 176.117 -0.442 0.000 1.129 89 I CA 1.703 62.827 61.300 -0.293 0.000 1.402 89 I CB -0.583 37.276 38.000 -0.235 0.000 1.069 89 I HN 0.262 nan 8.210 nan 0.000 0.424 90 T N 0.258 114.494 114.554 -0.529 0.000 2.821 90 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 90 T C 2.030 176.482 174.700 -0.413 0.000 1.046 90 T CA 1.109 62.883 62.100 -0.543 0.000 1.139 90 T CB -0.200 68.119 68.868 -0.914 0.000 0.871 90 T HN 0.116 nan 8.240 nan 0.000 0.454 91 V N 1.003 120.685 119.914 -0.386 0.000 2.295 91 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 91 V C 2.845 178.702 176.094 -0.395 0.000 1.049 91 V CA 1.443 63.553 62.300 -0.316 0.000 1.024 91 V CB -0.800 30.893 31.823 -0.216 0.000 0.648 91 V HN 0.593 nan 8.190 nan 0.000 0.447 92 C N 0.282 119.378 119.300 -0.340 0.000 2.413 92 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 92 C C 3.111 177.735 174.990 -0.609 0.000 1.236 92 C CA 0.816 59.625 59.018 -0.348 0.000 1.735 92 C CB -1.453 26.151 27.740 -0.228 0.000 2.031 92 C HN 0.643 nan 8.230 nan 0.000 0.474 93 A N 0.270 122.675 122.820 -0.692 0.000 1.883 93 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 93 A C 2.127 178.853 177.584 -1.430 0.000 1.186 93 A CA 1.716 53.065 52.037 -1.147 0.000 0.624 93 A CB -0.665 17.731 19.000 -1.007 0.000 0.822 93 A HN 0.623 nan 8.150 nan 0.000 0.444 94 L N -0.828 119.921 121.223 -0.790 0.000 2.056 94 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 94 L C 2.850 179.388 176.870 -0.553 0.000 1.078 94 L CA 1.044 55.590 54.840 -0.491 0.000 0.749 94 L CB -0.733 41.199 42.059 -0.212 0.000 0.901 94 L HN 0.499 nan 8.230 nan 0.000 0.433 95 G N -0.570 107.715 108.800 -0.857 0.000 2.442 95 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 95 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 95 G C 1.721 176.170 174.900 -0.752 0.000 1.141 95 G CA 0.870 45.168 45.100 -1.337 0.000 0.763 95 G HN 0.483 nan 8.290 nan 0.000 0.554 96 A N 0.432 122.891 122.820 -0.602 0.000 1.872 96 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 96 A C 2.143 179.754 177.584 0.046 0.000 1.187 96 A CA 1.298 53.220 52.037 -0.191 0.000 0.614 96 A CB -0.443 18.367 19.000 -0.316 0.000 0.826 96 A HN 0.224 nan 8.150 nan 0.000 0.442 97 F N 0.158 120.055 119.950 -0.089 0.000 2.102 97 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 97 F C 2.183 178.051 175.800 0.114 0.000 1.105 97 F CA 0.481 58.495 58.000 0.023 0.000 1.239 97 F CB -1.052 37.838 39.000 -0.184 0.000 0.991 97 F HN 0.107 nan 8.300 nan 0.000 0.474 98 I N -0.802 119.869 120.570 0.168 0.000 2.202 98 I HA -0.265 3.904 4.170 -0.000 0.000 0.242 98 I C 2.442 178.628 176.117 0.115 0.000 1.091 98 I CA 1.132 62.489 61.300 0.096 0.000 1.368 98 I CB -0.642 37.372 38.000 0.023 0.000 1.058 98 I HN -0.002 nan 8.210 nan 0.000 0.410 99 S N 0.055 115.860 115.700 0.174 0.000 2.372 99 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 99 S C 1.694 176.447 174.600 0.255 0.000 1.044 99 S CA 1.504 59.860 58.200 0.261 0.000 1.050 99 S CB -0.522 62.892 63.200 0.357 0.000 0.901 99 S HN 0.559 nan 8.310 nan 0.000 0.447 100 W N 1.430 122.832 121.300 0.169 0.000 2.363 100 W HA -0.079 4.581 4.660 -0.000 0.000 0.296 100 W C 2.251 178.883 176.519 0.188 0.000 1.212 100 W CA 1.193 58.647 57.345 0.182 0.000 1.260 100 W CB -0.270 29.340 29.460 0.251 0.000 1.131 100 W HN 0.289 nan 8.180 nan 0.000 0.530 101 M N 0.362 120.213 119.600 0.418 0.000 2.099 101 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 101 M C 2.129 178.405 176.300 -0.041 0.000 1.067 101 M CA 1.537 57.018 55.300 0.302 0.000 1.124 101 M CB -1.066 31.672 32.600 0.230 0.000 1.353 101 M HN -0.003 nan 8.290 nan 0.000 0.410 102 L N -0.720 120.360 121.223 -0.239 0.000 2.093 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 102 L C 2.612 179.213 176.870 -0.448 0.000 1.085 102 L CA 1.077 55.565 54.840 -0.585 0.000 0.755 102 L CB -0.766 40.469 42.059 -1.374 0.000 0.904 102 L HN 0.355 nan 8.230 nan 0.000 0.435 103 R N 0.668 121.032 120.500 -0.227 0.000 2.127 103 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 103 R C 2.002 178.213 176.300 -0.147 0.000 1.134 103 R CA 1.513 57.581 56.100 -0.053 0.000 0.975 103 R CB -0.054 30.162 30.300 -0.139 0.000 0.865 103 R HN 0.416 nan 8.270 nan 0.000 0.447 104 E N -0.371 119.698 120.200 -0.217 0.000 2.208 104 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 104 E C 1.920 178.392 176.600 -0.213 0.000 0.988 104 E CA 1.136 57.419 56.400 -0.195 0.000 0.828 104 E CB 0.213 29.839 29.700 -0.124 0.000 0.763 104 E HN 0.193 nan 8.360 nan 0.000 0.478 105 V N 1.617 121.353 119.914 -0.296 0.000 2.358 105 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 105 V C 2.059 177.855 176.094 -0.495 0.000 1.047 105 V CA 1.719 63.691 62.300 -0.547 0.000 1.035 105 V CB -0.406 31.005 31.823 -0.687 0.000 0.658 105 V HN 0.227 nan 8.190 nan 0.000 0.452 106 E N -0.069 119.964 120.200 -0.278 0.000 2.085 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 106 E C 2.174 178.612 176.600 -0.270 0.000 0.994 106 E CA 1.576 57.875 56.400 -0.169 0.000 0.801 106 E CB -0.227 29.520 29.700 0.079 0.000 0.743 106 E HN 0.561 nan 8.360 nan 0.000 0.453 107 I N 0.929 121.333 120.570 -0.276 0.000 2.315 107 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 107 I C 2.409 178.418 176.117 -0.180 0.000 1.117 107 I CA 0.800 61.914 61.300 -0.310 0.000 1.404 107 I CB -0.100 37.781 38.000 -0.198 0.000 1.071 107 I HN -0.030 nan 8.210 nan 0.000 0.419 108 S N 0.434 116.045 115.700 -0.149 0.000 2.368 108 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 108 S C 2.072 176.698 174.600 0.043 0.000 1.030 108 S CA 1.011 59.191 58.200 -0.033 0.000 0.999 108 S CB -0.268 62.922 63.200 -0.016 0.000 0.844 108 S HN 0.347 nan 8.310 nan 0.000 0.459 109 R N 1.378 121.863 120.500 -0.025 0.000 2.080 109 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 109 R C 2.425 178.760 176.300 0.058 0.000 1.137 109 R CA 1.255 57.417 56.100 0.104 0.000 0.943 109 R CB -0.448 29.874 30.300 0.038 0.000 0.846 109 R HN 0.365 nan 8.270 nan 0.000 0.431 110 K N 0.954 121.329 120.400 -0.041 0.000 2.211 110 K HA -0.104 4.215 4.320 -0.000 0.000 0.204 110 K C 1.823 178.456 176.600 0.055 0.000 1.047 110 K CA 1.077 57.349 56.287 -0.025 0.000 0.935 110 K CB 0.047 32.452 32.500 -0.158 0.000 0.728 110 K HN 0.143 nan 8.250 nan 0.000 0.452 111 L N -0.627 120.626 121.223 0.050 0.000 2.585 111 L HA 0.166 4.506 4.340 -0.000 0.000 0.226 111 L C 0.915 177.851 176.870 0.110 0.000 1.113 111 L CA 0.364 55.256 54.840 0.086 0.000 0.876 111 L CB 0.489 42.562 42.059 0.024 0.000 1.072 111 L HN 0.457 nan 8.230 nan 0.000 0.468 112 G N 1.692 110.563 108.800 0.119 0.000 2.176 112 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.252 112 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.252 112 G C 0.219 175.192 174.900 0.123 0.000 1.024 112 G CA 0.698 45.873 45.100 0.126 0.000 0.755 112 G HN 0.474 nan 8.290 nan 0.000 0.507 113 I N -2.386 118.271 120.570 0.144 0.000 2.947 113 I HA 0.911 5.081 4.170 -0.000 0.000 0.314 113 I C 1.015 177.280 176.117 0.248 0.000 1.028 113 I CA -0.996 60.390 61.300 0.144 0.000 1.077 113 I CB 1.230 39.289 38.000 0.098 0.000 1.274 113 I HN 0.176 nan 8.210 nan 0.000 0.485 114 G N 1.146 110.095 108.800 0.248 0.000 2.636 114 G HA2 0.111 4.071 3.960 -0.000 0.000 0.246 114 G HA3 0.111 4.071 3.960 -0.000 0.000 0.246 114 G C -0.695 174.542 174.900 0.562 0.000 1.216 114 G CA -0.397 44.924 45.100 0.368 0.000 0.854 114 G HN 0.750 nan 8.290 nan 0.000 0.572 115 W N 0.132 121.495 121.300 0.104 0.000 3.269 115 W HA 0.297 4.957 4.660 -0.000 0.000 0.413 115 W C 1.226 177.772 176.519 0.045 0.000 1.057 115 W CA -0.850 56.523 57.345 0.047 0.000 1.953 115 W CB -1.070 28.382 29.460 -0.013 0.000 1.053 115 W HN 0.687 nan 8.180 nan 0.000 0.753 116 H N -0.826 118.378 119.070 0.225 0.000 2.421 116 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 116 H C 2.147 177.564 175.328 0.148 0.000 1.087 116 H CA 1.731 57.872 56.048 0.155 0.000 1.330 116 H CB -0.624 29.203 29.762 0.107 0.000 1.388 116 H HN -0.070 nan 8.280 nan 0.000 0.526 117 V N 1.449 121.521 119.914 0.265 0.000 2.323 117 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 117 V C -0.552 175.671 176.094 0.215 0.000 1.041 117 V CA 1.668 64.086 62.300 0.196 0.000 1.025 117 V CB -1.192 30.709 31.823 0.130 0.000 0.656 117 V HN 0.413 nan 8.190 nan 0.000 0.451 118 P HA -0.132 nan 4.420 nan 0.000 0.219 118 P C 1.863 179.292 177.300 0.215 0.000 1.146 118 P CA 1.205 64.431 63.100 0.210 0.000 0.808 118 P CB 0.067 31.809 31.700 0.071 0.000 0.779 119 L N 0.324 121.656 121.223 0.182 0.000 2.005 119 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 119 L C 2.759 179.716 176.870 0.146 0.000 1.072 119 L CA 2.040 56.965 54.840 0.140 0.000 0.744 119 L CB -1.725 40.400 42.059 0.110 0.000 0.895 119 L HN -0.099 nan 8.230 nan 0.000 0.433 120 A N -1.260 121.667 122.820 0.178 0.000 1.948 120 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 120 A C 2.253 179.970 177.584 0.222 0.000 1.177 120 A CA 1.920 54.061 52.037 0.172 0.000 0.636 120 A CB -1.097 18.009 19.000 0.176 0.000 0.815 120 A HN 0.439 nan 8.150 nan 0.000 0.449 121 F N 0.307 120.313 119.950 0.093 0.000 2.365 121 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 121 F C 2.255 178.122 175.800 0.112 0.000 1.090 121 F CA 0.326 58.385 58.000 0.098 0.000 1.408 121 F CB -0.844 38.224 39.000 0.114 0.000 1.060 121 F HN 0.322 nan 8.300 nan 0.000 0.534 122 C N -0.790 118.483 119.300 -0.046 0.000 2.419 122 C HA -0.119 4.341 4.460 -0.000 0.000 0.281 122 C C 2.849 177.865 174.990 0.043 0.000 1.336 122 C CA 0.955 59.928 59.018 -0.075 0.000 1.770 122 C CB -1.254 26.492 27.740 0.010 0.000 1.929 122 C HN 0.323 nan 8.230 nan 0.000 0.509 123 V N 2.582 122.564 119.914 0.113 0.000 2.255 123 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 123 V C 0.122 176.454 176.094 0.397 0.000 1.051 123 V CA 2.550 65.007 62.300 0.263 0.000 1.018 123 V CB -1.901 30.040 31.823 0.195 0.000 0.641 123 V HN 0.426 nan 8.190 nan 0.000 0.445 124 P HA -0.079 nan 4.420 nan 0.000 0.221 124 P C 1.810 179.156 177.300 0.077 0.000 1.150 124 P CA 1.402 64.709 63.100 0.344 0.000 0.800 124 P CB 0.009 31.894 31.700 0.308 0.000 0.787 125 I N -1.279 119.231 120.570 -0.100 0.000 2.252 125 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 125 I C 2.505 178.707 176.117 0.143 0.000 1.102 125 I CA 1.203 62.455 61.300 -0.080 0.000 1.385 125 I CB -0.818 37.069 38.000 -0.188 0.000 1.064 125 I HN -0.154 nan 8.210 nan 0.000 0.414 126 F N 1.868 121.853 119.950 0.057 0.000 2.065 126 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 126 F C 2.440 178.304 175.800 0.106 0.000 1.112 126 F CA 2.054 60.126 58.000 0.121 0.000 1.212 126 F CB -0.393 38.690 39.000 0.137 0.000 0.975 126 F HN -0.012 nan 8.300 nan 0.000 0.476 127 M N -0.437 119.056 119.600 -0.178 0.000 2.229 127 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 127 M C 1.961 178.118 176.300 -0.238 0.000 1.063 127 M CA 1.527 56.581 55.300 -0.409 0.000 1.114 127 M CB -1.086 31.174 32.600 -0.567 0.000 1.387 127 M HN 0.304 nan 8.290 nan 0.000 0.420 128 F N -0.338 119.487 119.950 -0.209 0.000 2.171 128 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 128 F C 2.020 177.723 175.800 -0.162 0.000 1.090 128 F CA 1.646 59.596 58.000 -0.084 0.000 1.293 128 F CB -0.592 38.403 39.000 -0.009 0.000 1.013 128 F HN 0.224 nan 8.300 nan 0.000 0.486 129 C N -0.759 118.391 119.300 -0.249 0.000 2.450 129 C HA -0.059 4.400 4.460 -0.000 0.000 0.279 129 C C 2.826 177.291 174.990 -0.875 0.000 1.335 129 C CA 0.842 59.484 59.018 -0.627 0.000 1.749 129 C CB -0.999 26.342 27.740 -0.666 0.000 1.963 129 C HN 0.392 nan 8.230 nan 0.000 0.501 130 V N 1.182 120.735 119.914 -0.602 0.000 2.295 130 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 130 V C 2.288 178.307 176.094 -0.125 0.000 1.049 130 V CA 1.975 64.107 62.300 -0.280 0.000 1.024 130 V CB -0.586 31.075 31.823 -0.270 0.000 0.648 130 V HN 0.533 nan 8.190 nan 0.000 0.447 131 L N -0.706 120.452 121.223 -0.108 0.000 2.005 131 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 131 L C 2.639 179.492 176.870 -0.028 0.000 1.072 131 L CA 1.409 56.302 54.840 0.089 0.000 0.744 131 L CB -0.582 41.618 42.059 0.236 0.000 0.895 131 L HN 0.274 nan 8.230 nan 0.000 0.433 132 Q N -1.130 118.481 119.800 -0.315 0.000 2.302 132 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 132 Q C 1.999 177.988 176.000 -0.018 0.000 0.936 132 Q CA 0.914 56.532 55.803 -0.308 0.000 0.886 132 Q CB 0.499 28.744 28.738 -0.822 0.000 0.986 132 Q HN 0.374 nan 8.270 nan 0.000 0.487 133 V N -0.885 118.933 119.914 -0.159 0.000 3.001 133 V HA -0.002 4.118 4.120 -0.000 0.000 0.228 133 V C 1.699 177.846 176.094 0.088 0.000 1.204 133 V CA 0.461 62.783 62.300 0.036 0.000 1.247 133 V CB -0.429 31.265 31.823 -0.215 0.000 1.093 133 V HN 0.015 nan 8.190 nan 0.000 0.504 134 F N 1.434 121.428 119.950 0.073 0.000 2.051 134 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 134 F C 2.577 178.395 175.800 0.031 0.000 1.122 134 F CA 1.850 59.879 58.000 0.048 0.000 1.201 134 F CB -1.144 37.872 39.000 0.026 0.000 0.978 134 F HN 0.030 nan 8.300 nan 0.000 0.472 135 R N 0.552 121.184 120.500 0.220 0.000 2.103 135 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 135 R C -0.684 175.647 176.300 0.051 0.000 1.142 135 R CA 1.866 58.051 56.100 0.141 0.000 0.960 135 R CB -1.472 28.923 30.300 0.159 0.000 0.858 135 R HN 0.157 nan 8.270 nan 0.000 0.439 136 P HA -0.144 nan 4.420 nan 0.000 0.216 136 P C 1.041 178.222 177.300 -0.198 0.000 1.150 136 P CA 1.219 64.292 63.100 -0.046 0.000 0.837 136 P CB -0.023 31.661 31.700 -0.026 0.000 0.786 137 L N -1.458 119.666 121.223 -0.165 0.000 2.017 137 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 137 L C 2.457 179.279 176.870 -0.080 0.000 1.073 137 L CA 1.398 56.143 54.840 -0.158 0.000 0.745 137 L CB -1.066 40.994 42.059 0.001 0.000 0.894 137 L HN -0.034 nan 8.230 nan 0.000 0.432 138 L N -0.440 120.775 121.223 -0.013 0.000 2.079 138 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 138 L C 2.329 179.148 176.870 -0.086 0.000 1.081 138 L CA 1.312 56.137 54.840 -0.025 0.000 0.752 138 L CB -0.374 41.703 42.059 0.031 0.000 0.896 138 L HN 0.331 nan 8.230 nan 0.000 0.433 139 L N -0.971 120.185 121.223 -0.111 0.000 2.509 139 L HA 0.144 4.484 4.340 -0.000 0.000 0.222 139 L C 1.374 178.202 176.870 -0.071 0.000 1.123 139 L CA 0.565 55.311 54.840 -0.157 0.000 0.856 139 L CB -0.199 41.620 42.059 -0.399 0.000 0.985 139 L HN 0.502 nan 8.230 nan 0.000 0.456 140 G N 0.225 108.967 108.800 -0.097 0.000 2.132 140 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 140 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 140 G C 0.135 174.947 174.900 -0.146 0.000 1.000 140 G CA 0.299 45.326 45.100 -0.122 0.000 0.693 140 G HN 0.302 nan 8.290 nan 0.000 0.515 141 S N -1.958 113.651 115.700 -0.152 0.000 2.592 141 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 141 S C 0.682 175.100 174.600 -0.304 0.000 1.169 141 S CA 0.060 58.118 58.200 -0.237 0.000 0.958 141 S CB 0.426 63.527 63.200 -0.165 0.000 1.095 141 S HN 0.372 nan 8.310 nan 0.000 0.471 142 W N 2.968 124.245 121.300 -0.038 0.000 2.341 142 W HA -0.019 4.641 4.660 -0.000 0.000 0.283 142 W C 2.274 178.586 176.519 -0.346 0.000 1.215 142 W CA 0.694 57.962 57.345 -0.128 0.000 1.211 142 W CB -0.154 29.249 29.460 -0.096 0.000 1.131 142 W HN 0.892 nan 8.180 nan 0.000 0.552 143 G N -0.959 107.720 108.800 -0.203 0.000 2.653 143 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.212 143 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.212 143 G C 0.978 175.657 174.900 -0.368 0.000 1.138 143 G CA 0.581 45.477 45.100 -0.341 0.000 0.782 143 G HN 0.390 nan 8.290 nan 0.000 0.535 144 H N -0.207 118.813 119.070 -0.085 0.000 2.551 144 H HA 0.396 4.952 4.556 -0.000 0.000 0.271 144 H C 1.685 177.108 175.328 0.158 0.000 0.984 144 H CA 0.285 56.342 56.048 0.014 0.000 1.164 144 H CB 0.319 30.055 29.762 -0.042 0.000 1.437 144 H HN 0.382 nan 8.280 nan 0.000 0.550 145 A N 1.361 124.189 122.820 0.013 0.000 2.280 145 A HA 0.397 4.717 4.320 -0.000 0.000 0.268 145 A C -0.070 177.173 177.584 -0.568 0.000 1.111 145 A CA -0.493 51.455 52.037 -0.149 0.000 0.814 145 A CB -0.116 18.799 19.000 -0.142 0.000 1.093 145 A HN 0.225 nan 8.150 nan 0.000 0.498 146 F N -0.515 118.824 119.950 -1.018 0.000 2.397 146 F HA 0.709 5.236 4.527 -0.000 0.000 0.331 146 F C -2.519 172.876 175.800 -0.676 0.000 1.090 146 F CA -3.428 53.686 58.000 -1.477 0.000 1.065 146 F CB 0.429 38.341 39.000 -1.813 0.000 1.184 146 F HN 0.264 nan 8.300 nan 0.000 0.499 147 P HA 0.088 nan 4.420 nan 0.000 0.276 147 P C -1.541 175.771 177.300 0.020 0.000 1.244 147 P CA -0.110 62.891 63.100 -0.165 0.000 0.801 147 P CB 0.585 32.262 31.700 -0.038 0.000 1.006 148 Y N 0.723 121.175 120.300 0.255 0.000 2.676 148 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 148 Y C 1.217 177.182 175.900 0.109 0.000 1.057 148 Y CA -0.231 57.969 58.100 0.167 0.000 1.314 148 Y CB 0.195 38.700 38.460 0.076 0.000 1.164 148 Y HN 0.487 nan 8.280 nan 0.000 0.509 149 G N 1.770 110.724 108.800 0.256 0.000 2.768 149 G HA2 0.349 4.309 3.960 -0.000 0.000 0.297 149 G HA3 0.349 4.309 3.960 -0.000 0.000 0.297 149 G C 0.258 175.301 174.900 0.239 0.000 1.430 149 G CA -0.729 44.485 45.100 0.189 0.000 1.030 149 G HN 0.500 nan 8.290 nan 0.000 0.553 150 I N 0.640 121.318 120.570 0.180 0.000 2.151 150 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 150 I C 2.235 178.597 176.117 0.408 0.000 1.080 150 I CA 1.452 62.895 61.300 0.238 0.000 1.339 150 I CB 0.015 38.074 38.000 0.099 0.000 1.039 150 I HN 0.405 nan 8.210 nan 0.000 0.409 151 L N -0.603 120.811 121.223 0.319 0.000 2.357 151 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 151 L C 2.652 179.644 176.870 0.205 0.000 1.075 151 L CA 0.736 55.727 54.840 0.253 0.000 0.830 151 L CB -0.315 41.884 42.059 0.234 0.000 0.996 151 L HN 0.253 nan 8.230 nan 0.000 0.467 152 S N -0.574 115.260 115.700 0.224 0.000 2.423 152 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 152 S C 2.036 176.783 174.600 0.244 0.000 1.014 152 S CA 1.119 59.435 58.200 0.194 0.000 0.965 152 S CB -0.711 62.587 63.200 0.163 0.000 0.785 152 S HN 0.606 nan 8.310 nan 0.000 0.495 153 H N 2.119 121.281 119.070 0.154 0.000 2.491 153 H HA 0.122 4.678 4.556 -0.000 0.000 0.290 153 H C 1.792 177.215 175.328 0.159 0.000 1.050 153 H CA 1.207 57.338 56.048 0.138 0.000 1.309 153 H CB -0.522 29.282 29.762 0.071 0.000 1.392 153 H HN 0.449 nan 8.280 nan 0.000 0.554 154 L N 0.493 121.605 121.223 -0.185 0.000 2.179 154 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 154 L C 1.923 178.808 176.870 0.026 0.000 1.096 154 L CA 0.910 55.653 54.840 -0.162 0.000 0.779 154 L CB -0.244 41.734 42.059 -0.135 0.000 0.922 154 L HN 0.111 nan 8.230 nan 0.000 0.443 155 D N -0.474 119.987 120.400 0.100 0.000 2.178 155 D HA -0.197 4.443 4.640 -0.000 0.000 0.202 155 D C 1.747 178.155 176.300 0.180 0.000 0.974 155 D CA 0.898 54.971 54.000 0.122 0.000 0.841 155 D CB -0.114 40.759 40.800 0.121 0.000 0.953 155 D HN 0.384 nan 8.370 nan 0.000 0.478 156 W N 1.559 122.883 121.300 0.040 0.000 2.354 156 W HA -0.212 4.448 4.660 -0.000 0.000 0.315 156 W C 2.100 178.658 176.519 0.065 0.000 1.206 156 W CA 1.261 58.648 57.345 0.070 0.000 1.290 156 W CB -0.377 29.154 29.460 0.118 0.000 1.152 156 W HN -0.248 nan 8.180 nan 0.000 0.489 157 V N 1.554 121.633 119.914 0.274 0.000 2.332 157 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 157 V C 2.315 178.261 176.094 -0.246 0.000 1.055 157 V CA 2.307 64.571 62.300 -0.061 0.000 1.038 157 V CB -1.403 30.392 31.823 -0.046 0.000 0.651 157 V HN 0.341 nan 8.190 nan 0.000 0.450 158 N N 1.000 119.644 118.700 -0.094 0.000 2.025 158 N HA -0.192 4.548 4.740 -0.000 0.000 0.194 158 N C 1.676 177.188 175.510 0.003 0.000 1.044 158 N CA 2.015 55.042 53.050 -0.040 0.000 0.851 158 N CB -0.508 38.024 38.487 0.075 0.000 1.036 158 N HN 0.422 nan 8.380 nan 0.000 0.422 159 N N -0.137 118.574 118.700 0.019 0.000 2.166 159 N HA -0.144 4.595 4.740 -0.000 0.000 0.186 159 N C 1.567 177.075 175.510 -0.004 0.000 1.019 159 N CA 0.496 53.571 53.050 0.041 0.000 0.856 159 N CB -0.567 37.926 38.487 0.011 0.000 0.993 159 N HN 0.265 nan 8.380 nan 0.000 0.426 160 F N 1.934 121.630 119.950 -0.424 0.000 2.171 160 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 160 F C 2.206 177.794 175.800 -0.353 0.000 1.090 160 F CA 1.212 58.900 58.000 -0.519 0.000 1.293 160 F CB -1.017 37.337 39.000 -1.078 0.000 1.013 160 F HN -0.043 nan 8.300 nan 0.000 0.486 161 G N -1.283 107.205 108.800 -0.520 0.000 2.402 161 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 161 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 161 G C 1.388 176.266 174.900 -0.037 0.000 1.162 161 G CA 0.712 45.468 45.100 -0.575 0.000 0.777 161 G HN 0.419 nan 8.290 nan 0.000 0.539 162 Y N 0.870 121.177 120.300 0.012 0.000 2.561 162 Y HA 0.091 4.641 4.550 -0.000 0.000 0.291 162 Y C 2.973 178.885 175.900 0.021 0.000 1.141 162 Y CA 0.476 58.604 58.100 0.047 0.000 1.303 162 Y CB 0.012 38.472 38.460 0.001 0.000 1.015 162 Y HN 0.259 nan 8.280 nan 0.000 0.547 163 Q N -1.174 118.699 119.800 0.123 0.000 2.297 163 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 163 Q C 0.192 175.921 176.000 -0.452 0.000 0.981 163 Q CA 1.317 57.017 55.803 -0.173 0.000 0.876 163 Q CB -0.096 28.495 28.738 -0.246 0.000 0.921 163 Q HN 0.593 nan 8.270 nan 0.000 0.446 164 Y N -0.654 119.800 120.300 0.255 0.000 2.751 164 Y HA 0.209 4.759 4.550 -0.000 0.000 0.289 164 Y C 0.903 176.941 175.900 0.230 0.000 1.110 164 Y CA -0.267 57.969 58.100 0.227 0.000 1.251 164 Y CB 0.168 38.850 38.460 0.370 0.000 1.178 164 Y HN 0.009 nan 8.280 nan 0.000 0.540 165 L N -1.643 119.723 121.223 0.239 0.000 3.412 165 L HA -0.439 3.901 4.340 -0.000 0.000 0.253 165 L C 0.360 177.395 176.870 0.275 0.000 4.367 165 L CA 1.746 56.724 54.840 0.231 0.000 0.793 165 L CB -0.848 41.296 42.059 0.142 0.000 3.488 165 L HN 0.394 nan 8.230 nan 0.000 0.786 166 N N -0.735 118.123 118.700 0.264 0.000 2.577 166 N HA 0.110 4.850 4.740 -0.000 0.000 0.275 166 N C -0.016 175.718 175.510 0.373 0.000 1.091 166 N CA -0.433 52.773 53.050 0.259 0.000 0.843 166 N CB 1.004 39.623 38.487 0.219 0.000 1.295 166 N HN 0.451 nan 8.380 nan 0.000 0.530 167 W N 3.398 124.684 121.300 -0.024 0.000 2.525 167 W HA -0.074 4.586 4.660 -0.000 0.000 0.259 167 W C 0.410 176.790 176.519 -0.233 0.000 1.253 167 W CA 1.042 58.304 57.345 -0.138 0.000 1.262 167 W CB 0.191 29.374 29.460 -0.460 0.000 1.122 167 W HN 0.766 nan 8.180 nan 0.000 0.607 168 H N -1.506 117.655 119.070 0.152 0.000 2.456 168 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 168 H C 1.168 176.532 175.328 0.060 0.000 1.079 168 H CA 1.906 58.018 56.048 0.107 0.000 1.322 168 H CB -0.219 29.628 29.762 0.142 0.000 1.388 168 H HN 0.053 nan 8.280 nan 0.000 0.538 169 Y N 0.272 120.644 120.300 0.120 0.000 2.529 169 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 169 Y C 0.983 176.949 175.900 0.110 0.000 1.177 169 Y CA -0.320 57.876 58.100 0.161 0.000 1.305 169 Y CB -0.268 38.388 38.460 0.328 0.000 1.047 169 Y HN 0.155 nan 8.280 nan 0.000 0.522 170 N N 2.910 121.398 118.700 -0.353 0.000 2.431 170 N HA -0.014 4.726 4.740 -0.000 0.000 0.265 170 N C -1.743 173.294 175.510 -0.789 0.000 1.184 170 N CA -1.532 50.701 53.050 -1.361 0.000 0.943 170 N CB 1.154 38.277 38.487 -2.274 0.000 1.080 170 N HN 0.052 nan 8.380 nan 0.000 0.477 171 P HA -0.060 nan 4.420 nan 0.000 0.218 171 P C 1.188 178.271 177.300 -0.361 0.000 1.149 171 P CA 0.961 63.854 63.100 -0.345 0.000 0.817 171 P CB 0.078 31.487 31.700 -0.485 0.000 0.785 172 G N -0.389 108.089 108.800 -0.538 0.000 2.418 172 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 172 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 172 G C 1.753 176.540 174.900 -0.189 0.000 1.158 172 G CA 0.661 45.578 45.100 -0.304 0.000 0.771 172 G HN 0.318 nan 8.290 nan 0.000 0.545 173 H N 0.344 119.154 119.070 -0.434 0.000 2.293 173 H HA -0.041 4.514 4.556 -0.000 0.000 0.300 173 H C 2.725 177.947 175.328 -0.178 0.000 1.082 173 H CA 1.744 57.630 56.048 -0.271 0.000 1.308 173 H CB -0.045 29.464 29.762 -0.421 0.000 1.375 173 H HN 0.307 nan 8.280 nan 0.000 0.495 174 M N -0.299 119.240 119.600 -0.102 0.000 2.106 174 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 174 M C 2.812 179.020 176.300 -0.154 0.000 1.068 174 M CA 1.839 57.063 55.300 -0.126 0.000 1.100 174 M CB -0.219 32.330 32.600 -0.085 0.000 1.351 174 M HN 0.147 nan 8.290 nan 0.000 0.404 175 S N -0.608 115.028 115.700 -0.105 0.000 2.368 175 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 175 S C 2.069 176.682 174.600 0.021 0.000 1.029 175 S CA 1.824 59.995 58.200 -0.049 0.000 0.988 175 S CB -0.305 62.907 63.200 0.020 0.000 0.838 175 S HN 0.484 nan 8.310 nan 0.000 0.462 176 S N 0.225 115.918 115.700 -0.012 0.000 2.353 176 S HA -0.091 4.378 4.470 -0.000 0.000 0.222 176 S C 1.876 176.400 174.600 -0.128 0.000 1.035 176 S CA 1.663 59.870 58.200 0.012 0.000 1.025 176 S CB -0.737 62.450 63.200 -0.023 0.000 0.902 176 S HN 0.429 nan 8.310 nan 0.000 0.440 177 V N 1.700 121.392 119.914 -0.370 0.000 2.324 177 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 177 V C 2.618 178.337 176.094 -0.626 0.000 1.060 177 V CA 2.286 64.223 62.300 -0.604 0.000 1.042 177 V CB -1.153 30.257 31.823 -0.687 0.000 0.650 177 V HN 0.508 nan 8.190 nan 0.000 0.450 178 S N -0.244 115.217 115.700 -0.398 0.000 2.370 178 S HA -0.172 4.297 4.470 -0.000 0.000 0.226 178 S C 1.764 176.204 174.600 -0.266 0.000 1.033 178 S CA 1.725 59.734 58.200 -0.318 0.000 1.011 178 S CB -0.486 62.506 63.200 -0.346 0.000 0.852 178 S HN 0.520 nan 8.310 nan 0.000 0.457 179 F N 1.155 121.019 119.950 -0.143 0.000 2.234 179 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 179 F C 2.031 177.782 175.800 -0.083 0.000 1.087 179 F CA 0.315 58.252 58.000 -0.106 0.000 1.340 179 F CB -0.611 38.301 39.000 -0.146 0.000 1.031 179 F HN 0.142 nan 8.300 nan 0.000 0.500 180 L N -1.122 120.124 121.223 0.038 0.000 2.046 180 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 180 L C 2.115 179.099 176.870 0.191 0.000 1.077 180 L CA 1.763 56.626 54.840 0.037 0.000 0.747 180 L CB -0.700 41.319 42.059 -0.066 0.000 0.896 180 L HN -0.055 nan 8.230 nan 0.000 0.432 181 F N -0.978 118.978 119.950 0.009 0.000 2.128 181 F HA -0.050 4.476 4.527 -0.000 0.000 0.295 181 F C 2.483 178.284 175.800 0.002 0.000 1.100 181 F CA 1.152 59.150 58.000 -0.003 0.000 1.260 181 F CB -1.352 37.631 39.000 -0.028 0.000 1.009 181 F HN -0.100 nan 8.300 nan 0.000 0.476 182 V N 0.612 120.634 119.914 0.180 0.000 2.332 182 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 182 V C 2.385 178.550 176.094 0.118 0.000 1.055 182 V CA 2.070 64.435 62.300 0.108 0.000 1.038 182 V CB -0.870 30.985 31.823 0.053 0.000 0.651 182 V HN 0.435 nan 8.190 nan 0.000 0.450 183 N N 0.721 119.502 118.700 0.135 0.000 2.142 183 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 183 N C 1.884 177.450 175.510 0.093 0.000 1.023 183 N CA 1.602 54.718 53.050 0.111 0.000 0.852 183 N CB -0.006 38.538 38.487 0.095 0.000 0.998 183 N HN 0.456 nan 8.380 nan 0.000 0.424 184 A N 1.910 124.796 122.820 0.109 0.000 1.902 184 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 184 A C 2.333 179.961 177.584 0.074 0.000 1.181 184 A CA 1.507 53.599 52.037 0.092 0.000 0.623 184 A CB -0.707 18.359 19.000 0.109 0.000 0.818 184 A HN 0.552 nan 8.150 nan 0.000 0.443 185 M N -0.303 119.342 119.600 0.076 0.000 2.099 185 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 185 M C 2.240 178.584 176.300 0.073 0.000 1.067 185 M CA 1.848 57.187 55.300 0.065 0.000 1.124 185 M CB -0.335 32.302 32.600 0.062 0.000 1.353 185 M HN 0.357 nan 8.290 nan 0.000 0.410 186 A N 0.724 123.587 122.820 0.071 0.000 1.940 186 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 186 A C 2.029 179.657 177.584 0.072 0.000 1.176 186 A CA 1.707 53.778 52.037 0.058 0.000 0.631 186 A CB -1.018 18.009 19.000 0.045 0.000 0.814 186 A HN 0.622 nan 8.150 nan 0.000 0.446 187 L N -0.123 121.145 121.223 0.075 0.000 2.156 187 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 187 L C 2.299 179.216 176.870 0.078 0.000 1.095 187 L CA 1.996 56.889 54.840 0.087 0.000 0.770 187 L CB -0.945 41.158 42.059 0.073 0.000 0.914 187 L HN 0.277 nan 8.230 nan 0.000 0.439 188 G N -0.419 108.421 108.800 0.067 0.000 2.404 188 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.215 188 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.215 188 G C 1.570 176.513 174.900 0.071 0.000 1.174 188 G CA 0.963 46.096 45.100 0.056 0.000 0.780 188 G HN 0.406 nan 8.290 nan 0.000 0.537 189 L N -0.358 120.931 121.223 0.109 0.000 2.017 189 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 189 L C 2.684 179.646 176.870 0.153 0.000 1.073 189 L CA 1.605 56.551 54.840 0.178 0.000 0.745 189 L CB -0.548 41.636 42.059 0.208 0.000 0.894 189 L HN 0.300 nan 8.230 nan 0.000 0.432 190 H N -0.006 119.072 119.070 0.013 0.000 2.357 190 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 190 H C 2.029 177.364 175.328 0.013 0.000 1.082 190 H CA 1.587 57.621 56.048 -0.024 0.000 1.342 190 H CB -0.371 29.331 29.762 -0.101 0.000 1.389 190 H HN 0.199 nan 8.280 nan 0.000 0.511 191 G N -0.635 108.062 108.800 -0.172 0.000 2.404 191 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 191 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 191 G C 2.018 176.837 174.900 -0.136 0.000 1.174 191 G CA 0.605 45.590 45.100 -0.191 0.000 0.780 191 G HN 0.597 nan 8.290 nan 0.000 0.537 192 G N 0.775 109.537 108.800 -0.063 0.000 2.442 192 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 192 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 192 G C 1.770 176.615 174.900 -0.091 0.000 1.141 192 G CA 1.144 46.210 45.100 -0.057 0.000 0.763 192 G HN 0.447 nan 8.290 nan 0.000 0.554 193 L N 0.397 121.579 121.223 -0.067 0.000 2.044 193 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 193 L C 2.567 179.385 176.870 -0.086 0.000 1.075 193 L CA 1.095 55.894 54.840 -0.069 0.000 0.747 193 L CB -0.212 41.925 42.059 0.129 0.000 0.903 193 L HN 0.069 nan 8.230 nan 0.000 0.435 194 I N -0.192 120.302 120.570 -0.127 0.000 2.264 194 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 194 I C 2.482 178.545 176.117 -0.091 0.000 1.111 194 I CA 1.533 62.767 61.300 -0.111 0.000 1.382 194 I CB -1.024 36.865 38.000 -0.185 0.000 1.060 194 I HN 0.358 nan 8.210 nan 0.000 0.418 195 L N 0.527 121.690 121.223 -0.100 0.000 2.072 195 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 195 L C 2.765 179.586 176.870 -0.081 0.000 1.079 195 L CA 1.512 56.305 54.840 -0.078 0.000 0.752 195 L CB -0.687 41.330 42.059 -0.070 0.000 0.906 195 L HN 0.305 nan 8.230 nan 0.000 0.436 196 S N -0.713 114.925 115.700 -0.103 0.000 2.399 196 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 196 S C 1.871 176.406 174.600 -0.109 0.000 1.022 196 S CA 1.057 59.186 58.200 -0.120 0.000 0.983 196 S CB -0.647 62.440 63.200 -0.188 0.000 0.803 196 S HN 0.171 nan 8.310 nan 0.000 0.480 197 V N 2.046 121.901 119.914 -0.098 0.000 2.346 197 V HA 0.093 4.213 4.120 -0.000 0.000 0.244 197 V C 3.010 179.053 176.094 -0.086 0.000 1.037 197 V CA 1.504 63.748 62.300 -0.093 0.000 1.029 197 V CB -1.175 30.614 31.823 -0.056 0.000 0.663 197 V HN 0.650 nan 8.190 nan 0.000 0.454 198 A N -0.309 122.471 122.820 -0.066 0.000 2.167 198 A HA 0.019 4.338 4.320 -0.000 0.000 0.214 198 A C 1.021 178.574 177.584 -0.052 0.000 1.151 198 A CA 0.738 52.743 52.037 -0.054 0.000 0.735 198 A CB -0.214 18.761 19.000 -0.042 0.000 0.802 198 A HN 0.601 nan 8.150 nan 0.000 0.467 199 N N -0.194 118.471 118.700 -0.058 0.000 2.752 199 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 199 N C -2.503 172.975 175.510 -0.055 0.000 1.562 199 N CA -0.776 52.244 53.050 -0.050 0.000 0.788 199 N CB 1.164 39.625 38.487 -0.043 0.000 1.192 199 N HN 0.080 nan 8.380 nan 0.000 0.503 200 P HA 0.022 nan 4.420 nan 0.000 0.223 200 P C 0.762 178.036 177.300 -0.044 0.000 1.151 200 P CA 0.993 64.057 63.100 -0.060 0.000 0.787 200 P CB 0.410 32.070 31.700 -0.067 0.000 0.788 201 G N -1.199 107.580 108.800 -0.036 0.000 2.541 201 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 201 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 201 G C -0.575 174.312 174.900 -0.022 0.000 1.286 201 G CA -0.344 44.740 45.100 -0.027 0.000 0.894 201 G HN 0.113 nan 8.290 nan 0.000 0.575 202 D N -0.891 119.499 120.400 -0.017 0.000 3.852 202 D HA -0.260 4.379 4.640 -0.000 0.000 0.164 202 D C 1.666 177.957 176.300 -0.015 0.000 0.807 202 D CA 2.791 56.783 54.000 -0.014 0.000 0.906 202 D CB -1.164 39.629 40.800 -0.011 0.000 0.424 202 D HN 1.860 nan 8.370 nan 0.000 0.365 203 G N 0.566 109.357 108.800 -0.014 0.000 3.899 203 G HA2 0.276 4.235 3.960 -0.000 0.000 0.293 203 G HA3 0.276 4.235 3.960 -0.000 0.000 0.293 203 G C -0.451 174.439 174.900 -0.017 0.000 1.054 203 G CA -0.180 44.912 45.100 -0.014 0.000 0.846 203 G HN 0.175 nan 8.290 nan 0.000 0.525 204 D N 1.148 121.535 120.400 -0.022 0.000 2.358 204 D HA 0.203 4.843 4.640 -0.000 0.000 0.244 204 D C 0.442 176.720 176.300 -0.036 0.000 1.163 204 D CA 0.178 54.162 54.000 -0.026 0.000 0.945 204 D CB 1.137 41.920 40.800 -0.029 0.000 1.152 204 D HN 0.040 nan 8.370 nan 0.000 0.451 205 K N 0.405 120.780 120.400 -0.042 0.000 2.298 205 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 205 K C -0.241 176.312 176.600 -0.079 0.000 1.032 205 K CA -0.661 55.596 56.287 -0.049 0.000 0.958 205 K CB 1.012 33.488 32.500 -0.041 0.000 0.978 205 K HN 0.164 nan 8.250 nan 0.000 0.472 206 V N 4.432 124.305 119.914 -0.070 0.000 2.780 206 V HA -0.181 3.939 4.120 -0.000 0.000 0.301 206 V C 1.091 177.106 176.094 -0.130 0.000 1.168 206 V CA 0.897 63.145 62.300 -0.086 0.000 1.305 206 V CB -0.318 31.471 31.823 -0.057 0.000 0.858 206 V HN 0.651 nan 8.190 nan 0.000 0.502 207 K N 3.171 123.451 120.400 -0.199 0.000 2.842 207 K HA 0.621 4.941 4.320 -0.000 0.000 0.310 207 K C 0.335 176.844 176.600 -0.152 0.000 0.992 207 K CA -0.094 55.983 56.287 -0.351 0.000 1.207 207 K CB 0.567 32.639 32.500 -0.714 0.000 1.478 207 K HN 0.910 nan 8.250 nan 0.000 0.601 208 T N -4.502 110.015 114.554 -0.061 0.000 2.865 208 T HA 0.571 4.921 4.350 -0.000 0.000 0.294 208 T C 0.967 175.746 174.700 0.132 0.000 1.119 208 T CA -0.291 61.863 62.100 0.090 0.000 1.007 208 T CB 1.496 70.476 68.868 0.186 0.000 1.225 208 T HN 0.306 nan 8.240 nan 0.000 0.515 209 A N 0.443 123.322 122.820 0.099 0.000 1.948 209 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 209 A C 1.991 179.638 177.584 0.106 0.000 1.177 209 A CA 2.169 54.261 52.037 0.092 0.000 0.636 209 A CB -1.217 17.820 19.000 0.062 0.000 0.815 209 A HN 0.936 nan 8.150 nan 0.000 0.449 210 E N -0.926 119.337 120.200 0.105 0.000 2.110 210 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 210 E C 1.797 178.425 176.600 0.048 0.000 0.988 210 E CA 1.486 57.920 56.400 0.056 0.000 0.804 210 E CB -0.362 29.348 29.700 0.016 0.000 0.745 210 E HN 0.824 nan 8.360 nan 0.000 0.458 211 H N 0.372 119.470 119.070 0.046 0.000 2.357 211 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 211 H C 1.810 177.196 175.328 0.097 0.000 1.082 211 H CA 1.569 57.652 56.048 0.058 0.000 1.342 211 H CB 0.089 29.874 29.762 0.039 0.000 1.389 211 H HN 0.202 nan 8.280 nan 0.000 0.511 212 E N 0.156 120.495 120.200 0.232 0.000 2.058 212 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 212 E C 1.878 178.632 176.600 0.255 0.000 0.997 212 E CA 1.141 57.681 56.400 0.233 0.000 0.801 212 E CB -0.014 29.799 29.700 0.188 0.000 0.746 212 E HN 0.442 nan 8.360 nan 0.000 0.450 213 N N 0.534 119.328 118.700 0.157 0.000 2.188 213 N HA -0.167 4.572 4.740 -0.000 0.000 0.184 213 N C 1.847 177.411 175.510 0.090 0.000 1.018 213 N CA 0.941 54.054 53.050 0.105 0.000 0.858 213 N CB -0.225 38.287 38.487 0.042 0.000 0.989 213 N HN 0.083 nan 8.380 nan 0.000 0.426 214 Q N 0.039 119.877 119.800 0.065 0.000 2.050 214 Q HA -0.120 4.219 4.340 -0.000 0.000 0.202 214 Q C 1.862 177.864 176.000 0.003 0.000 0.980 214 Q CA 1.275 57.085 55.803 0.012 0.000 0.840 214 Q CB -0.630 28.083 28.738 -0.041 0.000 0.898 214 Q HN 0.454 nan 8.270 nan 0.000 0.424 215 Y N -0.550 119.724 120.300 -0.043 0.000 2.081 215 Y HA -0.267 4.282 4.550 -0.000 0.000 0.280 215 Y C 1.575 177.307 175.900 -0.279 0.000 1.163 215 Y CA 2.060 60.062 58.100 -0.164 0.000 1.135 215 Y CB -0.404 37.929 38.460 -0.211 0.000 0.970 215 Y HN 0.196 nan 8.280 nan 0.000 0.498 216 F N -0.350 119.585 119.950 -0.024 0.000 2.293 216 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 216 F C 2.452 178.185 175.800 -0.112 0.000 1.089 216 F CA 1.131 59.081 58.000 -0.084 0.000 1.377 216 F CB -0.451 38.556 39.000 0.012 0.000 1.051 216 F HN -0.132 nan 8.300 nan 0.000 0.511 217 R N 0.270 120.794 120.500 0.039 0.000 2.091 217 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 217 R C 1.753 178.019 176.300 -0.055 0.000 1.136 217 R CA 1.844 57.947 56.100 0.005 0.000 0.959 217 R CB -0.455 29.846 30.300 0.001 0.000 0.856 217 R HN 0.179 nan 8.270 nan 0.000 0.437 218 D N -0.426 119.890 120.400 -0.141 0.000 2.084 218 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 218 D C 1.937 178.108 176.300 -0.215 0.000 0.990 218 D CA 1.140 55.032 54.000 -0.179 0.000 0.826 218 D CB -0.233 40.427 40.800 -0.234 0.000 0.971 218 D HN -0.021 nan 8.370 nan 0.000 0.453 219 V N 0.354 120.047 119.914 -0.369 0.000 2.283 219 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 219 V C 2.231 178.250 176.094 -0.124 0.000 1.039 219 V CA 1.800 63.898 62.300 -0.335 0.000 1.016 219 V CB -0.225 31.230 31.823 -0.614 0.000 0.650 219 V HN 0.232 nan 8.190 nan 0.000 0.449 220 V N -3.120 116.777 119.914 -0.028 0.000 3.477 220 V HA 0.693 4.813 4.120 -0.000 0.000 0.297 220 V C 1.356 177.505 176.094 0.092 0.000 1.433 220 V CA 0.761 63.102 62.300 0.069 0.000 1.052 220 V CB -0.043 31.880 31.823 0.168 0.000 0.895 220 V HN 0.711 nan 8.190 nan 0.000 0.438 221 G N -0.126 108.717 108.800 0.073 0.000 2.199 221 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 221 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 221 G C -0.259 174.756 174.900 0.192 0.000 0.982 221 G CA 0.560 45.717 45.100 0.094 0.000 0.632 221 G HN 1.111 nan 8.290 nan 0.000 0.529 222 Y N 0.983 121.321 120.300 0.063 0.000 2.433 222 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 222 Y C -0.445 175.518 175.900 0.105 0.000 1.026 222 Y CA -0.993 57.143 58.100 0.060 0.000 1.037 222 Y CB 2.081 40.559 38.460 0.031 0.000 1.245 222 Y HN 0.441 nan 8.280 nan 0.000 0.443 223 S N 6.542 121.876 115.700 -0.609 0.000 2.449 223 S HA 0.378 4.848 4.470 -0.000 0.000 0.310 223 S C 0.550 174.568 174.600 -0.969 0.000 1.096 223 S CA -0.700 57.180 58.200 -0.534 0.000 1.095 223 S CB 0.739 63.862 63.200 -0.127 0.000 1.007 223 S HN 0.901 nan 8.310 nan 0.000 0.474 224 I N 4.300 124.463 120.570 -0.679 0.000 3.251 224 I HA 0.260 4.430 4.170 -0.000 0.000 0.277 224 I C 0.917 176.917 176.117 -0.195 0.000 1.268 224 I CA 1.154 62.211 61.300 -0.405 0.000 1.449 224 I CB -0.575 37.347 38.000 -0.129 0.000 1.083 224 I HN 1.033 nan 8.210 nan 0.000 0.464 225 G N -0.243 108.451 108.800 -0.175 0.000 2.730 225 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 225 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 225 G C 0.381 175.267 174.900 -0.023 0.000 1.343 225 G CA -0.305 44.755 45.100 -0.067 0.000 0.826 225 G HN 0.381 nan 8.290 nan 0.000 0.582 226 A N -0.040 122.798 122.820 0.030 0.000 1.872 226 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 226 A C 2.576 180.244 177.584 0.140 0.000 1.187 226 A CA 2.608 54.700 52.037 0.092 0.000 0.614 226 A CB -0.343 18.713 19.000 0.093 0.000 0.826 226 A HN 1.839 nan 8.150 nan 0.000 0.442 227 L N 0.003 121.272 121.223 0.077 0.000 2.093 227 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 227 L C 2.355 179.277 176.870 0.086 0.000 1.085 227 L CA 2.481 57.368 54.840 0.077 0.000 0.755 227 L CB -0.449 41.620 42.059 0.015 0.000 0.904 227 L HN 0.267 nan 8.230 nan 0.000 0.435 228 S N -0.680 115.035 115.700 0.024 0.000 2.453 228 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 228 S C 1.817 176.373 174.600 -0.073 0.000 1.005 228 S CA 1.023 59.214 58.200 -0.015 0.000 0.949 228 S CB -0.349 62.841 63.200 -0.016 0.000 0.774 228 S HN 0.440 nan 8.310 nan 0.000 0.510 229 I N 1.756 122.236 120.570 -0.151 0.000 2.493 229 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 229 I C 1.639 177.461 176.117 -0.492 0.000 1.160 229 I CA 1.349 62.457 61.300 -0.321 0.000 1.445 229 I CB -0.304 37.443 38.000 -0.423 0.000 1.086 229 I HN 0.214 nan 8.210 nan 0.000 0.433 230 H N -0.444 118.492 119.070 -0.223 0.000 2.363 230 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 230 H C 2.368 177.653 175.328 -0.072 0.000 1.074 230 H CA 1.655 57.601 56.048 -0.170 0.000 1.354 230 H CB -0.241 29.434 29.762 -0.145 0.000 1.397 230 H HN 0.185 nan 8.280 nan 0.000 0.516 231 R N 0.337 120.855 120.500 0.031 0.000 2.081 231 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 231 R C 2.036 178.358 176.300 0.037 0.000 1.131 231 R CA 1.254 57.376 56.100 0.037 0.000 0.960 231 R CB -0.368 29.940 30.300 0.014 0.000 0.856 231 R HN 0.246 nan 8.270 nan 0.000 0.436 232 L N 0.204 121.418 121.223 -0.015 0.000 2.012 232 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 232 L C 2.176 179.119 176.870 0.121 0.000 1.073 232 L CA 2.384 57.245 54.840 0.034 0.000 0.748 232 L CB -0.990 41.056 42.059 -0.020 0.000 0.891 232 L HN 0.286 nan 8.230 nan 0.000 0.431 233 G N -0.730 108.076 108.800 0.010 0.000 2.422 233 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 233 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 233 G C 1.563 176.501 174.900 0.063 0.000 1.146 233 G CA 0.899 46.010 45.100 0.019 0.000 0.769 233 G HN 0.420 nan 8.290 nan 0.000 0.547 234 L N -0.343 120.928 121.223 0.080 0.000 2.093 234 L HA 0.181 4.521 4.340 -0.000 0.000 0.208 234 L C 2.388 179.328 176.870 0.117 0.000 1.085 234 L CA 1.502 56.398 54.840 0.094 0.000 0.755 234 L CB -0.601 41.527 42.059 0.115 0.000 0.904 234 L HN 0.235 nan 8.230 nan 0.000 0.435 235 F N -0.233 119.708 119.950 -0.014 0.000 2.051 235 F HA -0.199 4.328 4.527 -0.000 0.000 0.296 235 F C 2.053 177.802 175.800 -0.084 0.000 1.122 235 F CA 1.966 59.943 58.000 -0.039 0.000 1.201 235 F CB -0.398 38.598 39.000 -0.007 0.000 0.978 235 F HN 0.020 nan 8.300 nan 0.000 0.472 236 L N 0.290 121.586 121.223 0.122 0.000 2.012 236 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 236 L C 2.860 179.646 176.870 -0.140 0.000 1.073 236 L CA 1.346 56.211 54.840 0.042 0.000 0.748 236 L CB -1.355 40.857 42.059 0.256 0.000 0.891 236 L HN 0.352 nan 8.230 nan 0.000 0.431 237 A N -0.559 122.211 122.820 -0.084 0.000 1.858 237 A HA -0.214 4.105 4.320 -0.000 0.000 0.216 237 A C 2.485 179.911 177.584 -0.263 0.000 1.190 237 A CA 2.215 54.172 52.037 -0.135 0.000 0.617 237 A CB -0.771 18.184 19.000 -0.073 0.000 0.827 237 A HN 0.384 nan 8.150 nan 0.000 0.443 238 S N -0.018 115.539 115.700 -0.238 0.000 2.399 238 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 238 S C 1.610 176.004 174.600 -0.343 0.000 1.022 238 S CA 1.517 59.580 58.200 -0.229 0.000 0.983 238 S CB -0.557 62.564 63.200 -0.131 0.000 0.803 238 S HN 0.735 nan 8.310 nan 0.000 0.480 239 N N 0.592 118.900 118.700 -0.653 0.000 2.515 239 N HA 0.173 4.913 4.740 -0.000 0.000 0.185 239 N C 1.311 176.419 175.510 -0.670 0.000 1.109 239 N CA 0.150 52.641 53.050 -0.931 0.000 0.903 239 N CB -0.131 37.141 38.487 -2.026 0.000 0.969 239 N HN 0.355 nan 8.380 nan 0.000 0.450 240 I N -0.020 120.307 120.570 -0.404 0.000 2.208 240 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 240 I C 1.161 177.386 176.117 0.180 0.000 1.097 240 I CA 1.164 62.399 61.300 -0.108 0.000 1.363 240 I CB -0.103 37.766 38.000 -0.220 0.000 1.051 240 I HN 0.161 nan 8.210 nan 0.000 0.413 241 F N -0.058 119.886 119.950 -0.010 0.000 2.446 241 F HA 0.132 4.659 4.527 -0.000 0.000 0.292 241 F C 2.195 178.101 175.800 0.177 0.000 1.096 241 F CA 0.469 58.528 58.000 0.098 0.000 1.438 241 F CB -0.949 38.137 39.000 0.143 0.000 1.107 241 F HN -0.076 nan 8.300 nan 0.000 0.546 242 L N -0.023 121.372 121.223 0.287 0.000 2.083 242 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 242 L C 2.496 179.559 176.870 0.322 0.000 1.083 242 L CA 1.977 56.984 54.840 0.278 0.000 0.752 242 L CB -0.989 41.093 42.059 0.037 0.000 0.899 242 L HN 0.251 nan 8.230 nan 0.000 0.433 243 T N -3.975 110.655 114.554 0.126 0.000 2.937 243 T HA -0.002 4.348 4.350 -0.000 0.000 0.260 243 T C 1.967 176.816 174.700 0.248 0.000 1.051 243 T CA 0.695 62.868 62.100 0.121 0.000 1.141 243 T CB -0.582 68.296 68.868 0.016 0.000 0.879 243 T HN 0.309 nan 8.240 nan 0.000 0.459 244 G N 1.630 110.565 108.800 0.225 0.000 2.440 244 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 244 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 244 G C 1.959 176.988 174.900 0.215 0.000 1.154 244 G CA 1.037 46.260 45.100 0.205 0.000 0.767 244 G HN 0.761 nan 8.290 nan 0.000 0.552 245 A N 0.453 123.426 122.820 0.255 0.000 1.958 245 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 245 A C 2.160 179.777 177.584 0.055 0.000 1.178 245 A CA 1.839 53.958 52.037 0.136 0.000 0.642 245 A CB -0.599 18.529 19.000 0.214 0.000 0.816 245 A HN 0.329 nan 8.150 nan 0.000 0.453 246 F N -0.060 119.926 119.950 0.060 0.000 2.146 246 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 246 F C 2.686 178.443 175.800 -0.072 0.000 1.096 246 F CA 1.062 59.056 58.000 -0.010 0.000 1.275 246 F CB -1.035 37.930 39.000 -0.058 0.000 1.008 246 F HN 0.268 nan 8.300 nan 0.000 0.480 247 G N -0.998 107.823 108.800 0.035 0.000 2.432 247 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.219 247 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.219 247 G C 1.671 176.528 174.900 -0.072 0.000 1.135 247 G CA 1.536 46.496 45.100 -0.233 0.000 0.767 247 G HN 0.319 nan 8.290 nan 0.000 0.550 248 T N 1.357 115.997 114.554 0.144 0.000 2.770 248 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 248 T C 2.313 177.214 174.700 0.336 0.000 1.039 248 T CA 0.477 62.787 62.100 0.349 0.000 1.142 248 T CB -0.036 69.022 68.868 0.316 0.000 0.868 248 T HN 0.043 nan 8.240 nan 0.000 0.435 249 I N 1.801 122.492 120.570 0.202 0.000 2.286 249 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 249 I C 2.791 179.101 176.117 0.322 0.000 1.115 249 I CA 0.863 62.290 61.300 0.211 0.000 1.392 249 I CB -1.378 36.665 38.000 0.071 0.000 1.065 249 I HN 0.178 nan 8.210 nan 0.000 0.418 250 A N -0.203 122.783 122.820 0.277 0.000 1.969 250 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 250 A C 1.567 179.425 177.584 0.457 0.000 1.169 250 A CA 0.653 52.938 52.037 0.413 0.000 0.635 250 A CB -0.594 18.580 19.000 0.290 0.000 0.810 250 A HN 0.394 nan 8.150 nan 0.000 0.445 251 S N -0.133 115.784 115.700 0.362 0.000 2.429 251 S HA 0.450 4.919 4.470 -0.000 0.000 0.292 251 S C 1.138 175.868 174.600 0.218 0.000 1.183 251 S CA 0.347 58.641 58.200 0.156 0.000 1.088 251 S CB 0.219 63.464 63.200 0.075 0.000 1.018 251 S HN 1.336 nan 8.310 nan 0.000 0.511 252 G N 5.899 114.860 108.800 0.270 0.000 4.244 252 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.222 252 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.222 252 G C -1.903 173.024 174.900 0.045 0.000 1.665 252 G CA -0.171 45.046 45.100 0.196 0.000 1.315 252 G HN 0.583 nan 8.290 nan 0.000 0.637 253 P HA 0.225 nan 4.420 nan 0.000 0.220 253 P C 1.052 177.988 177.300 -0.607 0.000 1.148 253 P CA 1.286 64.204 63.100 -0.305 0.000 0.803 253 P CB -0.181 31.364 31.700 -0.259 0.000 0.782 254 F N -4.685 115.359 119.950 0.157 0.000 2.798 254 F HA 0.319 4.846 4.527 -0.000 0.000 0.328 254 F C 0.531 176.544 175.800 0.355 0.000 1.098 254 F CA -0.365 57.762 58.000 0.212 0.000 1.172 254 F CB 0.611 39.733 39.000 0.204 0.000 1.072 254 F HN -0.073 nan 8.300 nan 0.000 0.555 255 W N 1.375 122.751 121.300 0.127 0.000 3.615 255 W HA 0.248 4.907 4.660 -0.000 0.000 0.319 255 W C -0.285 176.229 176.519 -0.008 0.000 1.172 255 W CA -0.458 56.881 57.345 -0.011 0.000 1.240 255 W CB 1.920 31.227 29.460 -0.255 0.000 1.313 255 W HN -0.099 nan 8.180 nan 0.000 0.487 256 T N 0.925 115.176 114.554 -0.505 0.000 3.040 256 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 256 T C 0.520 174.960 174.700 -0.433 0.000 1.005 256 T CA -0.131 61.803 62.100 -0.276 0.000 0.906 256 T CB 0.506 69.242 68.868 -0.220 0.000 1.082 256 T HN 0.358 nan 8.240 nan 0.000 0.531 257 R N 0.718 120.666 120.500 -0.921 0.000 2.527 257 R HA 0.666 5.006 4.340 -0.000 0.000 0.243 257 R C 0.929 177.127 176.300 -0.170 0.000 1.206 257 R CA -0.658 55.117 56.100 -0.542 0.000 1.134 257 R CB 0.024 29.954 30.300 -0.616 0.000 1.347 257 R HN 0.261 nan 8.270 nan 0.000 0.580 258 G N -0.574 108.243 108.800 0.028 0.000 2.594 258 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.243 258 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.243 258 G C -0.291 174.811 174.900 0.336 0.000 1.229 258 G CA -0.506 44.698 45.100 0.173 0.000 0.843 258 G HN 0.715 nan 8.290 nan 0.000 0.578 259 W N 0.843 122.421 121.300 0.464 0.000 2.436 259 W HA 0.075 4.735 4.660 -0.000 0.000 0.284 259 W C -0.261 176.536 176.519 0.464 0.000 1.225 259 W CA 0.826 58.410 57.345 0.398 0.000 1.271 259 W CB -0.390 29.166 29.460 0.161 0.000 1.114 259 W HN 0.483 nan 8.180 nan 0.000 0.559 260 P HA -0.261 nan 4.420 nan 0.000 0.216 260 P C 1.083 178.690 177.300 0.512 0.000 1.153 260 P CA 1.909 65.174 63.100 0.274 0.000 0.858 260 P CB -0.159 31.327 31.700 -0.355 0.000 0.789 261 E N -1.727 118.736 120.200 0.439 0.000 2.265 261 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 261 E C 1.697 178.641 176.600 0.573 0.000 0.996 261 E CA 0.517 57.186 56.400 0.448 0.000 0.832 261 E CB -0.531 29.398 29.700 0.382 0.000 0.756 261 E HN 0.229 nan 8.360 nan 0.000 0.491 262 W N -0.309 121.231 121.300 0.400 0.000 2.392 262 W HA -0.169 4.491 4.660 -0.000 0.000 0.279 262 W C 0.753 177.279 176.519 0.012 0.000 1.225 262 W CA 1.092 58.415 57.345 -0.037 0.000 1.233 262 W CB -0.335 28.887 29.460 -0.396 0.000 1.122 262 W HN 0.140 nan 8.180 nan 0.000 0.561 263 W N 0.418 121.901 121.300 0.306 0.000 3.077 263 W HA 0.186 4.846 4.660 -0.000 0.000 0.245 263 W C 2.373 178.740 176.519 -0.254 0.000 1.316 263 W CA 0.886 58.187 57.345 -0.072 0.000 1.537 263 W CB -0.820 28.716 29.460 0.127 0.000 1.131 263 W HN -0.033 nan 8.180 nan 0.000 0.695 264 G N 1.807 110.648 108.800 0.067 0.000 2.469 264 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 264 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 264 G C 1.324 176.208 174.900 -0.025 0.000 1.136 264 G CA 1.130 46.270 45.100 0.067 0.000 0.759 264 G HN 0.561 nan 8.290 nan 0.000 0.562 265 W N -0.359 120.882 121.300 -0.098 0.000 2.321 265 W HA -0.134 4.526 4.660 -0.000 0.000 0.285 265 W C 1.893 178.476 176.519 0.107 0.000 1.213 265 W CA 0.817 58.093 57.345 -0.114 0.000 1.205 265 W CB -0.807 28.413 29.460 -0.401 0.000 1.134 265 W HN 0.359 nan 8.180 nan 0.000 0.549 266 W N 1.531 122.222 121.300 -1.015 0.000 2.633 266 W HA -0.053 4.607 4.660 -0.000 0.000 0.295 266 W C 2.210 178.735 176.519 0.010 0.000 1.133 266 W CA 0.557 57.497 57.345 -0.675 0.000 1.490 266 W CB -0.956 27.884 29.460 -1.034 0.000 1.127 266 W HN -0.167 nan 8.180 nan 0.000 0.538 267 L N 2.024 123.386 121.223 0.231 0.000 2.043 267 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 267 L C 1.355 178.328 176.870 0.172 0.000 1.075 267 L CA 2.223 57.155 54.840 0.152 0.000 0.752 267 L CB -0.982 41.166 42.059 0.148 0.000 0.891 267 L HN -0.116 nan 8.230 nan 0.000 0.432 268 D N -0.723 119.781 120.400 0.173 0.000 2.342 268 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 268 D C 0.652 177.052 176.300 0.167 0.000 1.101 268 D CA -0.009 54.090 54.000 0.165 0.000 0.837 268 D CB -0.031 40.839 40.800 0.116 0.000 0.938 268 D HN 0.285 nan 8.370 nan 0.000 0.508 269 I N 2.218 122.913 120.570 0.208 0.000 2.828 269 I HA -0.093 4.077 4.170 -0.000 0.000 0.292 269 I C -1.153 174.953 176.117 -0.018 0.000 1.206 269 I CA -0.868 60.413 61.300 -0.032 0.000 1.420 269 I CB 0.913 38.644 38.000 -0.447 0.000 1.368 269 I HN -0.206 nan 8.210 nan 0.000 0.556 270 P HA -0.182 nan 4.420 nan 0.000 0.219 270 P C 1.570 178.885 177.300 0.026 0.000 1.150 270 P CA 0.857 63.976 63.100 0.032 0.000 0.814 270 P CB 0.052 31.765 31.700 0.021 0.000 0.787 271 F N 1.294 121.122 119.950 -0.204 0.000 2.111 271 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 271 F C 1.117 176.859 175.800 -0.096 0.000 1.088 271 F CA 1.681 59.547 58.000 -0.223 0.000 1.243 271 F CB -0.712 38.049 39.000 -0.397 0.000 0.996 271 F HN 0.031 nan 8.300 nan 0.000 0.483 272 W N 0.233 121.340 121.300 -0.321 0.000 3.005 272 W HA 0.555 5.215 4.660 -0.000 0.000 0.374 272 W C 0.493 176.883 176.519 -0.215 0.000 1.076 272 W CA -1.215 55.866 57.345 -0.440 0.000 1.794 272 W CB -1.694 27.526 29.460 -0.401 0.000 1.113 272 W HN -0.235 nan 8.180 nan 0.000 0.584 273 S N 0.000 115.833 115.700 0.221 0.000 2.498 273 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 273 S CA 0.000 58.282 58.200 0.137 0.000 1.107 273 S CB 0.000 63.273 63.200 0.122 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517