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 1sq4_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSSYYAPHGG HPAXXXLLTD RAXFTEAYAV IPKGVXRDIV TSHLPFWDNX DATA SEQUENCE RXWVIARPLS GFAETFSQYI VELAPNGGSD KPEQDPNAEA VLFVVEGELS DATA SEQUENCE LTLQGQVHAX QPGGYAFIPP GADYKVRNTT GQHTRFHWIR KHYQKVDGVP DATA SEQUENCE LPEAFVTNEQ DIQPLVXPDT EGRWSTTRFV DXSDXRHDXH VNIVNFEPGG DATA SEQUENCE VIPFAETHVX EHGLYVLEGK AVYRLNQDWV EVEAGDFXWL RAFCPQACYS DATA SEQUENCE GGPGRFRYLL YKDVNRHXRL TLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.585 176.600 -0.025 0.000 0.988 3 K CA 0.000 56.295 56.287 0.014 0.000 0.838 3 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 S N 1.124 116.791 115.700 -0.056 0.000 2.586 4 S HA 0.373 4.844 4.470 0.001 0.000 0.274 4 S C -0.499 173.830 174.600 -0.452 0.000 1.281 4 S CA -0.616 57.452 58.200 -0.219 0.000 1.035 4 S CB 1.168 64.236 63.200 -0.220 0.000 0.962 4 S HN 0.559 nan 8.310 nan 0.000 0.512 5 S N 1.728 117.132 115.700 -0.492 0.000 2.638 5 S HA 0.784 5.255 4.470 0.001 0.000 0.298 5 S C -1.519 172.728 174.600 -0.588 0.000 1.111 5 S CA -0.671 57.288 58.200 -0.401 0.000 1.027 5 S CB 0.537 63.672 63.200 -0.108 0.000 1.064 5 S HN 0.585 nan 8.310 nan 0.000 0.525 6 Y N -0.184 120.221 120.300 0.175 0.000 2.470 6 Y HA 0.416 4.967 4.550 0.001 0.000 0.341 6 Y C -0.600 175.453 175.900 0.256 0.000 1.021 6 Y CA -1.250 56.996 58.100 0.243 0.000 1.025 6 Y CB 0.964 39.567 38.460 0.238 0.000 1.266 6 Y HN 0.846 nan 8.280 nan 0.000 0.448 7 Y N 2.443 122.956 120.300 0.354 0.000 2.336 7 Y HA 0.662 5.212 4.550 0.001 0.000 0.331 7 Y C -0.522 175.563 175.900 0.309 0.000 1.211 7 Y CA -0.523 57.735 58.100 0.262 0.000 1.346 7 Y CB 0.654 39.253 38.460 0.232 0.000 1.271 7 Y HN 0.707 nan 8.280 nan 0.000 0.538 8 A N 7.415 129.882 122.820 -0.589 0.000 2.437 8 A HA 0.581 4.901 4.320 0.001 0.000 0.293 8 A C -2.974 174.248 177.584 -0.604 0.000 1.038 8 A CA -1.854 50.010 52.037 -0.289 0.000 0.708 8 A CB 0.931 19.950 19.000 0.032 0.000 1.251 8 A HN 0.593 nan 8.150 nan 0.000 0.409 9 P HA 0.228 nan 4.420 nan 0.000 0.268 9 P C 0.054 177.345 177.300 -0.015 0.000 1.208 9 P CA 0.338 63.234 63.100 -0.340 0.000 0.777 9 P CB 0.334 31.624 31.700 -0.684 0.000 0.875 10 H N 0.055 118.988 119.070 -0.229 0.000 3.535 10 H HA 0.175 4.731 4.556 0.001 0.000 0.260 10 H C 1.202 176.611 175.328 0.136 0.000 1.173 10 H CA 0.161 56.209 56.048 0.000 0.000 1.168 10 H CB 0.956 30.701 29.762 -0.030 0.000 1.568 10 H HN 0.714 nan 8.280 nan 0.000 0.602 11 G N 1.134 110.017 108.800 0.139 0.000 2.588 11 G HA2 -0.141 3.819 3.960 0.001 0.000 0.273 11 G HA3 -0.141 3.819 3.960 0.001 0.000 0.273 11 G C 0.609 175.637 174.900 0.214 0.000 1.211 11 G CA -0.019 45.273 45.100 0.321 0.000 0.958 11 G HN 1.036 nan 8.290 nan 0.000 0.543 12 G N -0.387 108.558 108.800 0.241 0.000 2.752 12 G HA2 0.308 4.269 3.960 0.001 0.000 0.234 12 G HA3 0.308 4.269 3.960 0.001 0.000 0.234 12 G C 0.049 175.067 174.900 0.196 0.000 1.367 12 G CA 0.919 46.092 45.100 0.121 0.000 0.879 12 G HN 2.777 nan 8.290 nan 0.000 0.563 13 H N -1.464 117.656 119.070 0.084 0.000 2.823 13 H HA 0.377 4.933 4.556 0.001 0.000 0.222 13 H C -2.268 173.094 175.328 0.055 0.000 1.414 13 H CA -0.649 55.442 56.048 0.072 0.000 1.289 13 H CB -0.544 29.259 29.762 0.067 0.000 1.970 13 H HN 0.702 nan 8.280 nan 0.000 0.517 14 P HA 0.288 nan 4.420 nan 0.000 0.267 14 P C 0.156 177.482 177.300 0.044 0.000 1.200 14 P CA -0.111 62.990 63.100 0.000 0.000 0.772 14 P CB 1.259 32.961 31.700 0.003 0.000 0.855 20 L N 0.300 121.529 121.223 0.010 0.000 2.556 20 L HA 0.795 5.135 4.340 0.001 0.000 0.257 20 L C 0.404 177.281 176.870 0.012 0.000 0.955 20 L CA -0.445 54.400 54.840 0.008 0.000 0.850 20 L CB 0.965 43.028 42.059 0.006 0.000 1.398 20 L HN 0.558 nan 8.230 nan 0.000 0.412 21 T N -2.162 112.398 114.554 0.011 0.000 4.593 21 T HA 0.552 4.902 4.350 0.001 0.000 0.208 21 T C -0.392 174.318 174.700 0.016 0.000 0.748 21 T CA 0.926 63.036 62.100 0.016 0.000 2.311 21 T CB -0.003 68.874 68.868 0.015 0.000 1.788 21 T HN 0.859 nan 8.240 nan 0.000 0.291 22 D N -1.935 118.474 120.400 0.014 0.000 2.734 22 D HA 0.297 4.937 4.640 0.001 0.000 0.224 22 D C -0.130 176.169 176.300 -0.002 0.000 1.222 22 D CA -0.629 53.377 54.000 0.010 0.000 0.761 22 D CB 1.294 42.109 40.800 0.024 0.000 1.569 22 D HN 0.318 nan 8.370 nan 0.000 0.477 23 R N 1.045 121.535 120.500 -0.016 0.000 2.323 23 R HA 0.372 4.712 4.340 0.001 0.000 0.198 23 R C 0.825 177.088 176.300 -0.061 0.000 0.988 23 R CA 0.160 56.241 56.100 -0.031 0.000 1.041 23 R CB 0.022 30.300 30.300 -0.036 0.000 0.926 23 R HN 0.365 nan 8.270 nan 0.000 0.476 27 T N -2.432 111.977 114.554 -0.242 0.000 2.768 27 T HA 0.469 4.819 4.350 0.001 0.000 0.268 27 T C 0.749 175.383 174.700 -0.109 0.000 0.969 27 T CA -0.402 61.542 62.100 -0.260 0.000 1.008 27 T CB 1.622 70.143 68.868 -0.577 0.000 1.371 27 T HN 0.414 nan 8.240 nan 0.000 0.587 28 E N -0.165 119.999 120.200 -0.060 0.000 2.479 28 E HA 0.285 4.635 4.350 0.001 0.000 0.193 28 E C 1.231 177.869 176.600 0.064 0.000 1.049 28 E CA 0.592 57.007 56.400 0.024 0.000 0.870 28 E CB -0.165 29.555 29.700 0.035 0.000 0.944 28 E HN 0.709 nan 8.360 nan 0.000 0.492 29 A N -0.288 122.564 122.820 0.053 0.000 2.242 29 A HA 0.379 4.700 4.320 0.001 0.000 0.205 29 A C 0.155 177.879 177.584 0.233 0.000 1.353 29 A CA 0.259 52.393 52.037 0.162 0.000 1.005 29 A CB 0.186 19.325 19.000 0.232 0.000 1.127 29 A HN 0.308 nan 8.150 nan 0.000 0.498 30 Y N -3.895 116.435 120.300 0.049 0.000 2.725 30 Y HA 0.753 5.304 4.550 0.001 0.000 0.333 30 Y C -0.836 175.115 175.900 0.084 0.000 1.242 30 Y CA -1.530 56.588 58.100 0.030 0.000 1.059 30 Y CB 0.604 39.021 38.460 -0.070 0.000 1.306 30 Y HN 0.490 nan 8.280 nan 0.000 0.454 31 A N 1.076 124.008 122.820 0.186 0.000 2.437 31 A HA 0.719 5.039 4.320 0.001 0.000 0.293 31 A C -2.148 175.440 177.584 0.006 0.000 1.038 31 A CA -0.719 51.331 52.037 0.022 0.000 0.708 31 A CB 1.330 20.469 19.000 0.231 0.000 1.251 31 A HN 0.873 nan 8.150 nan 0.000 0.409 32 V N 3.321 123.143 119.914 -0.153 0.000 2.417 32 V HA 0.517 4.637 4.120 0.001 0.000 0.291 32 V C -0.411 175.580 176.094 -0.171 0.000 1.024 32 V CA -0.221 62.007 62.300 -0.120 0.000 0.861 32 V CB 1.327 33.101 31.823 -0.081 0.000 0.985 32 V HN 0.704 nan 8.190 nan 0.000 0.436 33 I N 6.442 126.994 120.570 -0.029 0.000 2.411 33 I HA 0.397 4.567 4.170 0.001 0.000 0.284 33 I C -2.580 173.550 176.117 0.022 0.000 1.012 33 I CA -1.965 59.356 61.300 0.036 0.000 1.119 33 I CB 2.106 40.231 38.000 0.208 0.000 1.261 33 I HN 0.397 nan 8.210 nan 0.000 0.448 34 P HA 0.070 nan 4.420 nan 0.000 0.270 34 P C 0.417 177.691 177.300 -0.042 0.000 1.223 34 P CA -0.459 62.614 63.100 -0.045 0.000 0.785 34 P CB 0.621 32.300 31.700 -0.035 0.000 0.923 35 K N 0.932 121.273 120.400 -0.100 0.000 2.283 35 K HA -0.062 4.259 4.320 0.001 0.000 0.202 35 K C 1.768 178.340 176.600 -0.047 0.000 1.048 35 K CA 1.628 57.853 56.287 -0.104 0.000 0.948 35 K CB -1.167 31.186 32.500 -0.245 0.000 0.742 35 K HN 0.517 nan 8.250 nan 0.000 0.458 36 G N 1.869 110.653 108.800 -0.028 0.000 2.653 36 G HA2 -0.000 3.960 3.960 0.001 0.000 0.212 36 G HA3 -0.000 3.960 3.960 0.001 0.000 0.212 36 G C 0.665 175.575 174.900 0.018 0.000 1.138 36 G CA 0.034 45.134 45.100 -0.000 0.000 0.782 36 G HN 0.105 nan 8.290 nan 0.000 0.535 40 D N 0.799 121.430 120.400 0.385 0.000 2.084 40 D HA -0.052 4.588 4.640 0.001 0.000 0.196 40 D C 1.649 178.028 176.300 0.131 0.000 0.985 40 D CA 1.582 55.754 54.000 0.287 0.000 0.826 40 D CB -0.028 40.923 40.800 0.253 0.000 0.978 40 D HN 0.489 nan 8.370 nan 0.000 0.456 41 I N -0.762 119.871 120.570 0.104 0.000 3.369 41 I HA -0.029 4.141 4.170 0.001 0.000 0.288 41 I C 1.441 177.577 176.117 0.033 0.000 1.321 41 I CA 0.406 61.730 61.300 0.041 0.000 1.358 41 I CB -0.670 37.341 38.000 0.018 0.000 1.038 41 I HN -0.165 nan 8.210 nan 0.000 0.516 42 V N 0.530 120.482 119.914 0.063 0.000 3.346 42 V HA 0.212 4.333 4.120 0.001 0.000 0.309 42 V C 0.947 176.994 176.094 -0.078 0.000 1.457 42 V CA 0.571 62.896 62.300 0.041 0.000 1.069 42 V CB -0.473 31.429 31.823 0.132 0.000 0.944 42 V HN 0.643 nan 8.190 nan 0.000 0.449 43 T N -0.385 114.022 114.554 -0.245 0.000 2.813 43 T HA 0.516 4.866 4.350 0.001 0.000 0.297 43 T C 0.314 174.695 174.700 -0.531 0.000 1.036 43 T CA -0.146 61.591 62.100 -0.605 0.000 1.044 43 T CB 1.404 69.775 68.868 -0.829 0.000 0.993 43 T HN 0.315 nan 8.240 nan 0.000 0.535 44 S N -0.109 115.162 115.700 -0.715 0.000 2.751 44 S HA 0.628 5.099 4.470 0.001 0.000 0.310 44 S C -0.903 173.083 174.600 -1.024 0.000 1.128 44 S CA -0.951 56.858 58.200 -0.651 0.000 0.931 44 S CB 1.072 63.984 63.200 -0.481 0.000 1.177 44 S HN 0.826 nan 8.310 nan 0.000 0.530 45 H N -0.395 118.487 119.070 -0.312 0.000 2.980 45 H HA 0.600 5.156 4.556 0.001 0.000 0.367 45 H C -1.339 173.829 175.328 -0.266 0.000 1.206 45 H CA -0.567 55.313 56.048 -0.279 0.000 1.126 45 H CB 1.268 30.916 29.762 -0.190 0.000 1.838 45 H HN 0.309 nan 8.280 nan 0.000 0.552 46 L N 1.532 122.698 121.223 -0.095 0.000 2.388 46 L HA 0.392 4.733 4.340 0.001 0.000 0.264 46 L C -2.420 174.539 176.870 0.149 0.000 0.998 46 L CA -2.025 52.795 54.840 -0.034 0.000 0.817 46 L CB 2.616 44.590 42.059 -0.143 0.000 1.338 46 L HN 0.271 nan 8.230 nan 0.000 0.414 47 P HA 0.203 nan 4.420 nan 0.000 0.269 47 P C -0.652 176.635 177.300 -0.022 0.000 1.209 47 P CA 0.070 63.008 63.100 -0.271 0.000 0.776 47 P CB 0.144 31.448 31.700 -0.659 0.000 0.876 48 F N -2.359 117.670 119.950 0.132 0.000 2.988 48 F HA -0.163 4.364 4.527 0.001 0.000 0.287 48 F C -0.509 175.245 175.800 -0.076 0.000 0.781 48 F CA 0.394 58.397 58.000 0.004 0.000 1.221 48 F CB -2.823 36.135 39.000 -0.069 0.000 1.392 48 F HN 0.318 nan 8.300 nan 0.000 0.425 49 W N 2.023 123.383 121.300 0.099 0.000 2.532 49 W HA 0.550 5.210 4.660 0.000 0.000 0.321 49 W C -0.094 176.444 176.519 0.033 0.000 1.037 49 W CA -0.634 56.754 57.345 0.072 0.000 1.220 49 W CB 0.970 30.475 29.460 0.075 0.000 1.361 49 W HN -0.130 nan 8.180 nan 0.000 0.468 50 D N 4.804 125.321 120.400 0.194 0.000 2.177 50 D HA 0.196 4.836 4.640 0.001 0.000 0.247 50 D C 0.386 176.761 176.300 0.126 0.000 1.063 50 D CA -0.068 54.000 54.000 0.112 0.000 0.867 50 D CB 0.922 41.746 40.800 0.040 0.000 1.168 50 D HN 0.352 nan 8.370 nan 0.000 0.445 56 V N 5.058 124.967 119.914 -0.009 0.000 2.686 56 V HA 0.437 4.557 4.120 0.001 0.000 0.295 56 V C -0.129 175.977 176.094 0.019 0.000 1.057 56 V CA -0.435 61.853 62.300 -0.019 0.000 1.012 56 V CB 1.836 33.590 31.823 -0.115 0.000 1.006 56 V HN 0.316 nan 8.190 nan 0.000 0.477 57 I N 3.855 124.415 120.570 -0.017 0.000 2.649 57 I HA 0.768 4.938 4.170 0.001 0.000 0.275 57 I C -0.285 175.742 176.117 -0.150 0.000 1.180 57 I CA -0.098 61.128 61.300 -0.123 0.000 1.049 57 I CB 0.668 38.498 38.000 -0.283 0.000 1.234 57 I HN 0.739 nan 8.210 nan 0.000 0.506 58 A N 4.935 127.694 122.820 -0.101 0.000 2.569 58 A HA 0.843 5.163 4.320 0.001 0.000 0.290 58 A C 0.009 177.505 177.584 -0.147 0.000 1.136 58 A CA -0.789 51.173 52.037 -0.124 0.000 0.710 58 A CB 1.180 20.124 19.000 -0.094 0.000 1.303 58 A HN 0.491 nan 8.150 nan 0.000 0.413 59 R N -1.180 119.187 120.500 -0.222 0.000 3.225 59 R HA -0.161 4.179 4.340 0.001 0.000 0.245 59 R C -1.860 174.327 176.300 -0.188 0.000 0.928 59 R CA 0.661 56.627 56.100 -0.224 0.000 0.632 59 R CB -1.730 28.488 30.300 -0.137 0.000 1.038 59 R HN 0.543 nan 8.270 nan 0.000 0.461 60 P HA -0.120 nan 4.420 nan 0.000 0.216 60 P C 0.117 177.463 177.300 0.077 0.000 1.150 60 P CA 1.162 64.251 63.100 -0.018 0.000 0.837 60 P CB 0.261 31.963 31.700 0.003 0.000 0.786 61 L N -2.046 119.144 121.223 -0.055 0.000 2.376 61 L HA 0.357 4.697 4.340 0.001 0.000 0.258 61 L C 0.257 177.145 176.870 0.030 0.000 1.013 61 L CA -1.055 53.834 54.840 0.082 0.000 0.822 61 L CB 1.671 43.883 42.059 0.254 0.000 1.388 61 L HN -0.239 nan 8.230 nan 0.000 0.413 62 S N 0.467 116.193 115.700 0.043 0.000 2.596 62 S HA 0.708 5.178 4.470 0.001 0.000 0.260 62 S C 0.504 175.160 174.600 0.093 0.000 1.336 62 S CA 0.354 58.575 58.200 0.035 0.000 0.993 62 S CB 0.812 64.025 63.200 0.022 0.000 0.923 62 S HN 1.838 nan 8.310 nan 0.000 0.567 63 G N 0.791 109.642 108.800 0.084 0.000 2.488 63 G HA2 -0.215 3.745 3.960 0.001 0.000 0.237 63 G HA3 -0.215 3.745 3.960 0.001 0.000 0.237 63 G C -0.320 174.687 174.900 0.179 0.000 1.209 63 G CA -0.069 45.119 45.100 0.146 0.000 0.929 63 G HN 1.388 nan 8.290 nan 0.000 0.578 64 F N 3.006 123.034 119.950 0.130 0.000 2.685 64 F HA 0.517 5.044 4.527 0.001 0.000 0.349 64 F C 1.108 177.041 175.800 0.223 0.000 1.294 64 F CA 0.881 58.972 58.000 0.151 0.000 1.201 64 F CB -0.164 38.931 39.000 0.159 0.000 1.615 64 F HN 1.111 nan 8.300 nan 0.000 0.674 65 A N 4.063 126.903 122.820 0.033 0.000 2.897 65 A HA 0.323 4.643 4.320 0.001 0.000 0.230 65 A C 0.340 177.818 177.584 -0.177 0.000 0.896 65 A CA -0.417 51.612 52.037 -0.014 0.000 1.114 65 A CB -0.224 18.689 19.000 -0.145 0.000 1.230 65 A HN 0.630 nan 8.150 nan 0.000 0.481 66 E N -0.712 119.337 120.200 -0.252 0.000 2.758 66 E HA 0.076 4.427 4.350 0.001 0.000 0.215 66 E C 0.682 177.123 176.600 -0.264 0.000 0.985 66 E CA 0.168 56.426 56.400 -0.237 0.000 1.102 66 E CB 0.635 30.195 29.700 -0.232 0.000 1.042 66 E HN 0.385 nan 8.360 nan 0.000 0.480 67 T N 0.531 114.939 114.554 -0.242 0.000 2.809 67 T HA 0.046 4.396 4.350 0.001 0.000 0.260 67 T C 0.253 174.731 174.700 -0.370 0.000 1.039 67 T CA 1.008 62.918 62.100 -0.315 0.000 1.141 67 T CB 0.057 68.770 68.868 -0.258 0.000 0.869 67 T HN -0.017 nan 8.240 nan 0.000 0.437 68 F N 1.005 120.977 119.950 0.037 0.000 2.541 68 F HA 0.604 5.131 4.527 0.001 0.000 0.331 68 F C 0.378 176.080 175.800 -0.163 0.000 1.057 68 F CA -1.329 56.659 58.000 -0.020 0.000 0.975 68 F CB 1.596 40.710 39.000 0.191 0.000 1.246 68 F HN -0.116 nan 8.300 nan 0.000 0.484 69 S N 1.581 117.235 115.700 -0.077 0.000 2.575 69 S HA 0.541 5.012 4.470 0.001 0.000 0.278 69 S C -1.447 172.820 174.600 -0.556 0.000 1.139 69 S CA -0.668 57.343 58.200 -0.316 0.000 0.954 69 S CB 1.792 64.735 63.200 -0.428 0.000 1.054 69 S HN 0.754 nan 8.310 nan 0.000 0.483 70 Q N 2.511 122.018 119.800 -0.488 0.000 2.356 70 Q HA 0.617 4.957 4.340 0.001 0.000 0.270 70 Q C -2.062 173.781 176.000 -0.262 0.000 1.058 70 Q CA -0.700 54.815 55.803 -0.481 0.000 0.802 70 Q CB 1.297 29.834 28.738 -0.336 0.000 1.303 70 Q HN 0.784 nan 8.270 nan 0.000 0.444 71 Y N 2.113 122.250 120.300 -0.271 0.000 2.545 71 Y HA 0.559 5.109 4.550 0.001 0.000 0.348 71 Y C -0.359 175.359 175.900 -0.304 0.000 1.002 71 Y CA -1.417 56.521 58.100 -0.269 0.000 1.039 71 Y CB 1.555 39.835 38.460 -0.300 0.000 1.271 71 Y HN 0.516 nan 8.280 nan 0.000 0.467 72 I N 2.920 123.421 120.570 -0.115 0.000 2.464 72 I HA 0.317 4.488 4.170 0.001 0.000 0.277 72 I C -1.004 175.010 176.117 -0.172 0.000 1.040 72 I CA -0.687 60.461 61.300 -0.255 0.000 1.153 72 I CB 0.971 38.855 38.000 -0.194 0.000 1.274 72 I HN 0.227 nan 8.210 nan 0.000 0.469 73 V N 5.681 125.321 119.914 -0.457 0.000 2.498 73 V HA 0.220 4.340 4.120 0.001 0.000 0.279 73 V C 0.300 176.225 176.094 -0.281 0.000 1.048 73 V CA -0.402 61.586 62.300 -0.521 0.000 0.967 73 V CB 1.572 32.844 31.823 -0.919 0.000 0.988 73 V HN 0.692 nan 8.190 nan 0.000 0.473 74 E N 5.193 125.315 120.200 -0.130 0.000 2.155 74 E HA 0.502 4.852 4.350 0.001 0.000 0.264 74 E C -1.493 175.114 176.600 0.011 0.000 0.886 74 E CA -0.596 55.820 56.400 0.027 0.000 0.752 74 E CB 1.185 30.943 29.700 0.097 0.000 1.133 74 E HN 0.634 nan 8.360 nan 0.000 0.414 75 L N 3.626 124.898 121.223 0.082 0.000 2.296 75 L HA 0.610 4.950 4.340 0.001 0.000 0.286 75 L C 0.334 177.119 176.870 -0.143 0.000 1.023 75 L CA -0.772 54.097 54.840 0.049 0.000 0.812 75 L CB 1.597 43.763 42.059 0.179 0.000 1.223 75 L HN 0.603 nan 8.230 nan 0.000 0.421 76 A N 5.003 127.656 122.820 -0.278 0.000 2.272 76 A HA 0.641 4.961 4.320 0.001 0.000 0.275 76 A C -2.405 175.043 177.584 -0.228 0.000 1.096 76 A CA -1.511 50.175 52.037 -0.586 0.000 0.822 76 A CB -0.132 18.606 19.000 -0.436 0.000 1.088 76 A HN 0.450 nan 8.150 nan 0.000 0.495 77 P HA 0.038 nan 4.420 nan 0.000 0.264 77 P C 0.265 177.549 177.300 -0.025 0.000 1.183 77 P CA 1.303 64.386 63.100 -0.028 0.000 0.763 77 P CB 0.226 31.939 31.700 0.022 0.000 0.807 78 N N 0.307 119.001 118.700 -0.010 0.000 2.909 78 N HA -0.145 4.595 4.740 0.001 0.000 0.242 78 N C 0.328 175.834 175.510 -0.006 0.000 0.975 78 N CA 1.358 54.402 53.050 -0.010 0.000 0.921 78 N CB -1.499 36.982 38.487 -0.009 0.000 1.112 78 N HN 0.580 nan 8.380 nan 0.000 0.581 79 G N -1.634 107.168 108.800 0.004 0.000 2.562 79 G HA2 0.648 4.608 3.960 0.001 0.000 0.275 79 G HA3 0.648 4.608 3.960 0.001 0.000 0.275 79 G C 0.713 175.656 174.900 0.072 0.000 1.196 79 G CA 0.313 45.440 45.100 0.045 0.000 0.908 79 G HN 1.015 nan 8.290 nan 0.000 0.524 80 G N -1.468 107.412 108.800 0.133 0.000 2.260 80 G HA2 0.479 4.439 3.960 0.001 0.000 0.250 80 G HA3 0.479 4.439 3.960 0.001 0.000 0.250 80 G C -0.528 174.190 174.900 -0.304 0.000 1.340 80 G CA 0.663 45.788 45.100 0.042 0.000 1.056 80 G HN 1.962 nan 8.290 nan 0.000 0.471 81 S N -1.357 113.972 115.700 -0.618 0.000 2.565 81 S HA 0.559 5.029 4.470 0.001 0.000 0.274 81 S C -1.184 173.062 174.600 -0.590 0.000 1.144 81 S CA 0.417 58.150 58.200 -0.779 0.000 0.849 81 S CB 1.696 63.898 63.200 -1.664 0.000 1.103 81 S HN 0.568 nan 8.310 nan 0.000 0.455 82 D N 1.872 122.007 120.400 -0.442 0.000 2.369 82 D HA 0.252 4.892 4.640 0.001 0.000 0.211 82 D C -0.279 175.782 176.300 -0.398 0.000 1.077 82 D CA 0.362 54.142 54.000 -0.365 0.000 0.842 82 D CB 0.434 41.078 40.800 -0.259 0.000 0.947 82 D HN 0.447 nan 8.370 nan 0.000 0.509 83 K N 1.000 121.129 120.400 -0.453 0.000 3.207 83 K HA 0.147 4.467 4.320 0.001 0.000 0.166 83 K C -1.983 174.430 176.600 -0.312 0.000 1.079 83 K CA -0.920 55.132 56.287 -0.391 0.000 0.818 83 K CB 2.382 34.587 32.500 -0.492 0.000 0.967 83 K HN -0.132 nan 8.250 nan 0.000 0.594 84 P HA -0.186 nan 4.420 nan 0.000 0.215 84 P C 0.157 177.677 177.300 0.368 0.000 1.157 84 P CA 1.384 64.355 63.100 -0.215 0.000 0.868 84 P CB 0.424 31.771 31.700 -0.588 0.000 0.788 85 E N -0.729 119.581 120.200 0.183 0.000 2.179 85 E HA 0.153 4.503 4.350 0.001 0.000 0.275 85 E C 0.766 177.513 176.600 0.245 0.000 0.945 85 E CA -0.283 56.358 56.400 0.401 0.000 0.792 85 E CB 0.848 30.830 29.700 0.470 0.000 1.125 85 E HN -0.133 nan 8.360 nan 0.000 0.397 86 Q N 1.836 121.800 119.800 0.274 0.000 2.350 86 Q HA 0.113 4.453 4.340 0.001 0.000 0.225 86 Q C -0.508 175.587 176.000 0.159 0.000 0.878 86 Q CA 0.255 56.177 55.803 0.197 0.000 0.935 86 Q CB 0.566 29.444 28.738 0.233 0.000 1.099 86 Q HN 0.528 nan 8.270 nan 0.000 0.527 87 D N 2.246 122.758 120.400 0.186 0.000 2.347 87 D HA 0.090 4.731 4.640 0.001 0.000 0.235 87 D C -1.541 174.844 176.300 0.142 0.000 1.149 87 D CA -1.819 52.277 54.000 0.161 0.000 0.850 87 D CB 1.819 42.746 40.800 0.211 0.000 1.061 87 D HN -0.054 nan 8.370 nan 0.000 0.487 88 P HA -0.083 nan 4.420 nan 0.000 0.222 88 P C 0.229 177.571 177.300 0.069 0.000 1.147 88 P CA 0.815 63.956 63.100 0.068 0.000 0.790 88 P CB 0.497 32.220 31.700 0.039 0.000 0.780 89 N N -0.427 118.308 118.700 0.058 0.000 2.280 89 N HA 0.176 4.916 4.740 0.001 0.000 0.192 89 N C 0.483 176.114 175.510 0.202 0.000 1.109 89 N CA -0.172 52.919 53.050 0.067 0.000 0.855 89 N CB 0.018 38.436 38.487 -0.116 0.000 0.974 89 N HN 0.086 nan 8.380 nan 0.000 0.482 90 A N 1.628 124.593 122.820 0.241 0.000 2.409 90 A HA 0.198 4.518 4.320 0.001 0.000 0.267 90 A C 0.334 178.021 177.584 0.173 0.000 1.127 90 A CA -0.323 51.870 52.037 0.261 0.000 0.795 90 A CB 0.039 19.181 19.000 0.237 0.000 1.061 90 A HN 0.376 nan 8.150 nan 0.000 0.502 91 E N 1.631 121.925 120.200 0.158 0.000 2.232 91 E HA 0.807 5.158 4.350 0.001 0.000 0.264 91 E C -0.360 176.267 176.600 0.045 0.000 0.973 91 E CA -0.707 55.718 56.400 0.042 0.000 0.849 91 E CB 1.766 31.552 29.700 0.144 0.000 1.198 91 E HN 0.784 nan 8.360 nan 0.000 0.407 92 A N 0.986 123.730 122.820 -0.126 0.000 2.583 92 A HA 0.644 4.965 4.320 0.001 0.000 0.289 92 A C -1.477 176.019 177.584 -0.147 0.000 1.151 92 A CA -0.762 51.271 52.037 -0.007 0.000 0.695 92 A CB 1.981 21.110 19.000 0.214 0.000 1.290 92 A HN 0.380 nan 8.150 nan 0.000 0.419 93 V N 0.718 120.603 119.914 -0.048 0.000 2.612 93 V HA 0.436 4.557 4.120 0.001 0.000 0.301 93 V C -1.461 174.539 176.094 -0.158 0.000 1.059 93 V CA -0.295 61.876 62.300 -0.214 0.000 0.886 93 V CB 1.398 33.079 31.823 -0.237 0.000 1.007 93 V HN 0.708 nan 8.190 nan 0.000 0.426 94 L N 5.095 126.160 121.223 -0.264 0.000 2.307 94 L HA 0.630 4.970 4.340 0.001 0.000 0.284 94 L C -0.845 175.980 176.870 -0.075 0.000 1.023 94 L CA -0.124 54.660 54.840 -0.093 0.000 0.810 94 L CB 1.317 43.230 42.059 -0.243 0.000 1.231 94 L HN 0.618 nan 8.230 nan 0.000 0.423 95 F N 4.662 124.581 119.950 -0.052 0.000 2.716 95 F HA 0.441 4.969 4.527 0.001 0.000 0.354 95 F C -0.648 175.183 175.800 0.052 0.000 1.168 95 F CA -0.904 57.046 58.000 -0.082 0.000 1.045 95 F CB 1.335 40.250 39.000 -0.143 0.000 1.311 95 F HN 0.166 nan 8.300 nan 0.000 0.477 96 V N 7.790 127.430 119.914 -0.457 0.000 2.555 96 V HA 0.282 4.402 4.120 0.001 0.000 0.286 96 V C 0.383 176.112 176.094 -0.608 0.000 1.044 96 V CA 0.708 62.823 62.300 -0.309 0.000 1.026 96 V CB 1.301 33.006 31.823 -0.196 0.000 0.981 96 V HN 0.765 nan 8.190 nan 0.000 0.480 97 V N 2.594 122.370 119.914 -0.231 0.000 3.635 97 V HA 0.554 4.674 4.120 0.001 0.000 0.266 97 V C 0.488 176.631 176.094 0.083 0.000 1.316 97 V CA 0.624 62.836 62.300 -0.146 0.000 1.060 97 V CB -0.169 31.730 31.823 0.126 0.000 0.820 97 V HN 0.901 nan 8.190 nan 0.000 0.447 98 E N -0.363 119.892 120.200 0.093 0.000 2.354 98 E HA 0.513 4.863 4.350 0.001 0.000 0.283 98 E C -0.083 176.587 176.600 0.117 0.000 0.938 98 E CA 0.210 56.690 56.400 0.132 0.000 0.777 98 E CB 1.700 31.502 29.700 0.170 0.000 1.222 98 E HN 0.788 nan 8.360 nan 0.000 0.423 99 G N 2.873 111.734 108.800 0.101 0.000 2.660 99 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 99 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 99 G C -0.792 174.142 174.900 0.056 0.000 1.345 99 G CA -0.067 45.086 45.100 0.088 0.000 0.877 99 G HN 0.585 nan 8.290 nan 0.000 0.549 100 E N -0.767 119.460 120.200 0.046 0.000 2.199 100 E HA 0.588 4.938 4.350 0.001 0.000 0.265 100 E C -1.204 175.393 176.600 -0.005 0.000 0.882 100 E CA -0.895 55.515 56.400 0.016 0.000 0.759 100 E CB 1.536 31.248 29.700 0.020 0.000 1.148 100 E HN 0.641 nan 8.360 nan 0.000 0.412 101 L N 3.103 124.295 121.223 -0.052 0.000 2.331 101 L HA 0.460 4.801 4.340 0.001 0.000 0.275 101 L C -0.764 176.051 176.870 -0.091 0.000 1.022 101 L CA -0.248 54.528 54.840 -0.107 0.000 0.812 101 L CB 1.939 43.841 42.059 -0.262 0.000 1.257 101 L HN 0.424 nan 8.230 nan 0.000 0.435 102 S N 4.444 120.092 115.700 -0.085 0.000 2.498 102 S HA 0.613 5.083 4.470 0.001 0.000 0.324 102 S C -1.025 173.534 174.600 -0.069 0.000 1.071 102 S CA -0.559 57.608 58.200 -0.056 0.000 1.113 102 S CB 0.261 63.435 63.200 -0.043 0.000 0.976 102 S HN 0.567 nan 8.310 nan 0.000 0.462 103 L N 5.469 126.673 121.223 -0.032 0.000 2.313 103 L HA 0.650 4.991 4.340 0.001 0.000 0.283 103 L C -0.388 176.531 176.870 0.081 0.000 1.013 103 L CA 0.190 55.026 54.840 -0.008 0.000 0.816 103 L CB 1.923 43.945 42.059 -0.062 0.000 1.236 103 L HN 0.556 nan 8.230 nan 0.000 0.419 104 T N 6.667 121.256 114.554 0.058 0.000 2.853 104 T HA 0.521 4.871 4.350 0.001 0.000 0.317 104 T C -0.887 173.876 174.700 0.106 0.000 1.059 104 T CA -0.079 62.057 62.100 0.059 0.000 0.954 104 T CB 0.300 69.164 68.868 -0.007 0.000 0.994 104 T HN 0.438 nan 8.240 nan 0.000 0.479 105 L N 4.038 125.351 121.223 0.151 0.000 2.356 105 L HA 0.554 4.894 4.340 0.001 0.000 0.277 105 L C -0.059 176.877 176.870 0.110 0.000 0.996 105 L CA -0.186 54.718 54.840 0.107 0.000 0.822 105 L CB 1.635 43.694 42.059 -0.000 0.000 1.256 105 L HN 0.513 nan 8.230 nan 0.000 0.413 106 Q N 4.066 123.906 119.800 0.065 0.000 2.452 106 Q HA -0.124 4.216 4.340 0.001 0.000 0.318 106 Q C 0.869 176.897 176.000 0.046 0.000 1.386 106 Q CA 1.267 57.101 55.803 0.053 0.000 0.872 106 Q CB -1.475 27.301 28.738 0.063 0.000 1.151 106 Q HN 1.357 nan 8.270 nan 0.000 0.417 107 G N 0.092 108.908 108.800 0.027 0.000 2.341 107 G HA2 -0.290 3.670 3.960 0.001 0.000 0.292 107 G HA3 -0.290 3.670 3.960 0.001 0.000 0.292 107 G C -0.163 174.731 174.900 -0.010 0.000 1.021 107 G CA 0.813 45.915 45.100 0.004 0.000 0.905 107 G HN 0.558 nan 8.290 nan 0.000 0.508 108 Q N -0.825 118.970 119.800 -0.008 0.000 2.269 108 Q HA 0.554 4.895 4.340 0.001 0.000 0.263 108 Q C -0.440 175.431 176.000 -0.216 0.000 0.983 108 Q CA -0.724 55.013 55.803 -0.110 0.000 0.777 108 Q CB 2.132 30.832 28.738 -0.063 0.000 1.273 108 Q HN 0.340 nan 8.270 nan 0.000 0.440 109 V N 4.578 124.338 119.914 -0.257 0.000 2.461 109 V HA 0.373 4.494 4.120 0.001 0.000 0.275 109 V C -0.595 175.282 176.094 -0.361 0.000 1.047 109 V CA -0.335 61.846 62.300 -0.198 0.000 0.955 109 V CB 0.651 32.407 31.823 -0.111 0.000 0.988 109 V HN 0.776 nan 8.190 nan 0.000 0.471 110 H N 2.300 121.354 119.070 -0.027 0.000 2.489 110 H HA 0.774 5.330 4.556 0.001 0.000 0.343 110 H C 0.259 175.567 175.328 -0.033 0.000 1.086 110 H CA 0.049 56.084 56.048 -0.021 0.000 1.198 110 H CB 1.615 31.364 29.762 -0.021 0.000 1.490 110 H HN 0.856 nan 8.280 nan 0.000 0.504 114 P HA 0.161 nan 4.420 nan 0.000 0.262 114 P C 0.650 177.910 177.300 -0.067 0.000 1.182 114 P CA 1.953 65.021 63.100 -0.053 0.000 0.761 114 P CB 0.168 31.942 31.700 0.123 0.000 0.795 115 G N 2.156 110.676 108.800 -0.466 0.000 2.218 115 G HA2 -0.143 3.817 3.960 0.001 0.000 0.216 115 G HA3 -0.143 3.817 3.960 0.001 0.000 0.216 115 G C 0.605 175.437 174.900 -0.114 0.000 0.994 115 G CA -0.297 44.616 45.100 -0.311 0.000 0.637 115 G HN 0.861 nan 8.290 nan 0.000 0.505 116 G N 0.183 108.887 108.800 -0.160 0.000 2.313 116 G HA2 0.426 4.386 3.960 0.001 0.000 0.250 116 G HA3 0.426 4.386 3.960 0.001 0.000 0.250 116 G C -0.538 174.401 174.900 0.065 0.000 1.281 116 G CA 0.344 45.434 45.100 -0.015 0.000 0.917 116 G HN 0.827 nan 8.290 nan 0.000 0.501 117 Y N 2.146 122.480 120.300 0.056 0.000 2.364 117 Y HA 0.574 5.124 4.550 0.001 0.000 0.340 117 Y C -0.035 175.823 175.900 -0.069 0.000 0.975 117 Y CA -0.770 57.348 58.100 0.029 0.000 1.089 117 Y CB 1.818 40.254 38.460 -0.040 0.000 1.192 117 Y HN 0.765 nan 8.280 nan 0.000 0.454 118 A N 6.504 129.160 122.820 -0.273 0.000 2.398 118 A HA 0.580 4.900 4.320 0.001 0.000 0.301 118 A C -2.246 175.057 177.584 -0.468 0.000 1.041 118 A CA -0.555 51.287 52.037 -0.326 0.000 0.711 118 A CB 0.614 19.406 19.000 -0.347 0.000 1.240 118 A HN 0.758 nan 8.150 nan 0.000 0.420 119 F N 3.456 122.990 119.950 -0.694 0.000 2.426 119 F HA 0.733 5.261 4.527 0.001 0.000 0.348 119 F C -0.789 174.730 175.800 -0.468 0.000 1.124 119 F CA -0.744 56.888 58.000 -0.614 0.000 1.008 119 F CB 0.899 39.406 39.000 -0.822 0.000 1.139 119 F HN 0.433 nan 8.300 nan 0.000 0.452 120 I N 8.737 128.618 120.570 -1.147 0.000 2.355 120 I HA 0.348 4.518 4.170 0.001 0.000 0.288 120 I C -2.232 173.256 176.117 -1.048 0.000 0.999 120 I CA -2.207 58.545 61.300 -0.913 0.000 1.163 120 I CB 1.674 39.178 38.000 -0.826 0.000 1.316 120 I HN 0.407 nan 8.210 nan 0.000 0.454 121 P HA 0.203 nan 4.420 nan 0.000 0.274 121 P C -2.595 174.539 177.300 -0.278 0.000 1.237 121 P CA -1.769 61.048 63.100 -0.473 0.000 0.793 121 P CB -0.055 31.521 31.700 -0.207 0.000 0.977 122 P HA -0.081 nan 4.420 nan 0.000 0.262 122 P C 0.970 178.251 177.300 -0.031 0.000 1.182 122 P CA 1.242 64.304 63.100 -0.064 0.000 0.761 122 P CB -0.257 31.437 31.700 -0.010 0.000 0.795 123 G N 2.058 110.875 108.800 0.027 0.000 2.189 123 G HA2 -0.245 3.716 3.960 0.001 0.000 0.267 123 G HA3 -0.245 3.716 3.960 0.001 0.000 0.267 123 G C 0.433 175.352 174.900 0.031 0.000 0.975 123 G CA 0.190 45.312 45.100 0.036 0.000 0.644 123 G HN 0.918 nan 8.290 nan 0.000 0.537 124 A N 0.374 123.202 122.820 0.015 0.000 2.450 124 A HA 0.507 4.827 4.320 0.001 0.000 0.255 124 A C 0.285 177.940 177.584 0.118 0.000 1.096 124 A CA 0.119 52.169 52.037 0.021 0.000 0.778 124 A CB 0.347 19.311 19.000 -0.060 0.000 1.031 124 A HN 0.284 nan 8.150 nan 0.000 0.494 125 D N 1.143 121.592 120.400 0.082 0.000 2.304 125 D HA 0.507 5.148 4.640 0.001 0.000 0.250 125 D C -0.361 176.037 176.300 0.163 0.000 1.107 125 D CA 1.025 55.072 54.000 0.078 0.000 0.885 125 D CB 0.889 41.692 40.800 0.006 0.000 1.192 125 D HN 0.576 nan 8.370 nan 0.000 0.436 126 Y N -1.572 118.673 120.300 -0.092 0.000 2.818 126 Y HA 0.508 5.058 4.550 0.001 0.000 0.341 126 Y C -1.724 174.090 175.900 -0.143 0.000 1.283 126 Y CA -1.282 56.752 58.100 -0.110 0.000 1.075 126 Y CB 1.215 39.598 38.460 -0.128 0.000 1.370 126 Y HN 0.337 nan 8.280 nan 0.000 0.448 127 K N 0.814 121.129 120.400 -0.142 0.000 2.587 127 K HA 0.707 5.027 4.320 0.001 0.000 0.276 127 K C -1.914 174.590 176.600 -0.159 0.000 0.956 127 K CA -0.858 55.227 56.287 -0.337 0.000 0.857 127 K CB 2.707 35.028 32.500 -0.300 0.000 1.431 127 K HN 1.195 nan 8.250 nan 0.000 0.420 128 V N -1.166 118.602 119.914 -0.244 0.000 2.680 128 V HA 0.873 4.993 4.120 0.001 0.000 0.309 128 V C -0.947 175.057 176.094 -0.150 0.000 1.052 128 V CA -0.644 61.558 62.300 -0.162 0.000 0.908 128 V CB 1.626 33.370 31.823 -0.132 0.000 1.001 128 V HN 0.947 nan 8.190 nan 0.000 0.431 129 R N 2.640 123.080 120.500 -0.099 0.000 2.668 129 R HA 0.444 4.784 4.340 0.001 0.000 0.272 129 R C -1.226 175.053 176.300 -0.034 0.000 1.019 129 R CA -0.383 55.678 56.100 -0.064 0.000 0.894 129 R CB 1.854 32.108 30.300 -0.077 0.000 1.228 129 R HN 1.021 nan 8.270 nan 0.000 0.460 130 N N 1.476 120.174 118.700 -0.004 0.000 2.589 130 N HA 0.086 4.826 4.740 0.001 0.000 0.232 130 N C -0.183 175.327 175.510 -0.000 0.000 1.015 130 N CA -0.047 53.008 53.050 0.008 0.000 0.931 130 N CB 0.880 39.385 38.487 0.030 0.000 1.150 130 N HN 0.725 nan 8.380 nan 0.000 0.512 131 T N -0.883 113.668 114.554 -0.005 0.000 3.129 131 T HA -0.016 4.334 4.350 0.001 0.000 0.251 131 T C 1.127 175.831 174.700 0.007 0.000 1.117 131 T CA 0.017 62.114 62.100 -0.004 0.000 1.034 131 T CB -0.239 68.622 68.868 -0.011 0.000 0.968 131 T HN 0.471 nan 8.240 nan 0.000 0.526 132 T N -2.098 112.467 114.554 0.018 0.000 2.884 132 T HA 0.617 4.967 4.350 0.001 0.000 0.277 132 T C 1.428 176.151 174.700 0.038 0.000 0.976 132 T CA -0.157 61.960 62.100 0.028 0.000 0.956 132 T CB 1.288 70.180 68.868 0.039 0.000 1.113 132 T HN 0.062 nan 8.240 nan 0.000 0.554 133 G N -0.651 108.176 108.800 0.045 0.000 3.042 133 G HA2 0.274 4.234 3.960 0.001 0.000 0.212 133 G HA3 0.274 4.234 3.960 0.001 0.000 0.212 133 G C 0.349 175.303 174.900 0.090 0.000 1.166 133 G CA -0.071 45.063 45.100 0.056 0.000 0.767 133 G HN 0.610 nan 8.290 nan 0.000 0.546 134 Q N -0.059 119.800 119.800 0.099 0.000 2.301 134 Q HA 0.402 4.742 4.340 0.001 0.000 0.267 134 Q C -0.162 175.962 176.000 0.208 0.000 1.035 134 Q CA -0.645 55.242 55.803 0.140 0.000 0.856 134 Q CB 1.065 29.857 28.738 0.089 0.000 1.337 134 Q HN 0.504 nan 8.270 nan 0.000 0.450 135 H N -0.044 119.040 119.070 0.022 0.000 2.822 135 H HA 0.257 4.813 4.556 0.001 0.000 0.373 135 H C -0.459 174.904 175.328 0.058 0.000 1.223 135 H CA 0.190 56.258 56.048 0.034 0.000 1.436 135 H CB 0.891 30.655 29.762 0.003 0.000 1.439 135 H HN 0.444 nan 8.280 nan 0.000 0.618 136 T N 2.188 116.860 114.554 0.198 0.000 2.900 136 T HA 0.443 4.793 4.350 0.001 0.000 0.295 136 T C -0.362 174.480 174.700 0.238 0.000 1.044 136 T CA -0.952 61.260 62.100 0.187 0.000 0.995 136 T CB 1.799 70.759 68.868 0.154 0.000 1.072 136 T HN 0.497 nan 8.240 nan 0.000 0.473 137 R N 1.650 122.299 120.500 0.249 0.000 2.538 137 R HA 0.690 5.030 4.340 0.001 0.000 0.292 137 R C -1.426 175.062 176.300 0.313 0.000 1.008 137 R CA -0.807 55.441 56.100 0.247 0.000 0.896 137 R CB 1.648 32.068 30.300 0.201 0.000 1.187 137 R HN 0.673 nan 8.270 nan 0.000 0.440 138 F N -1.684 118.315 119.950 0.082 0.000 2.643 138 F HA 0.517 5.044 4.527 0.001 0.000 0.314 138 F C -0.693 175.195 175.800 0.146 0.000 1.096 138 F CA -1.186 56.870 58.000 0.093 0.000 0.953 138 F CB 1.328 40.342 39.000 0.023 0.000 1.345 138 F HN 0.273 nan 8.300 nan 0.000 0.468 139 H N 0.414 119.600 119.070 0.193 0.000 2.473 139 H HA 0.173 4.729 4.556 0.001 0.000 0.327 139 H C -1.700 173.773 175.328 0.242 0.000 1.105 139 H CA -0.334 55.772 56.048 0.096 0.000 1.280 139 H CB 1.888 31.701 29.762 0.085 0.000 1.450 139 H HN 0.756 nan 8.280 nan 0.000 0.492 140 W N 5.956 127.238 121.300 -0.030 0.000 2.463 140 W HA 0.379 5.039 4.660 0.001 0.000 0.316 140 W C -1.653 174.708 176.519 -0.263 0.000 1.004 140 W CA -1.284 56.033 57.345 -0.047 0.000 1.309 140 W CB -0.039 29.428 29.460 0.011 0.000 1.288 140 W HN 0.427 nan 8.180 nan 0.000 0.423 141 I N 7.182 127.755 120.570 0.006 0.000 2.321 141 I HA 0.414 4.584 4.170 0.001 0.000 0.291 141 I C 0.442 176.445 176.117 -0.190 0.000 0.998 141 I CA -0.750 60.379 61.300 -0.285 0.000 1.227 141 I CB 1.048 38.841 38.000 -0.344 0.000 1.368 141 I HN 0.189 nan 8.210 nan 0.000 0.466 142 R N 5.526 125.824 120.500 -0.337 0.000 2.778 142 R HA 0.736 5.076 4.340 0.001 0.000 0.277 142 R C -0.796 175.492 176.300 -0.019 0.000 0.977 142 R CA -1.041 54.940 56.100 -0.198 0.000 0.950 142 R CB 2.574 32.602 30.300 -0.454 0.000 1.165 142 R HN 0.482 nan 8.270 nan 0.000 0.474 143 K N 0.958 121.372 120.400 0.023 0.000 2.578 143 K HA 0.180 4.500 4.320 0.001 0.000 0.269 143 K C -1.572 175.071 176.600 0.071 0.000 0.941 143 K CA -0.678 55.589 56.287 -0.034 0.000 0.847 143 K CB 1.553 34.060 32.500 0.010 0.000 1.397 143 K HN 0.742 nan 8.250 nan 0.000 0.422 144 H N 2.194 121.260 119.070 -0.008 0.000 2.819 144 H HA 0.030 4.587 4.556 0.001 0.000 0.303 144 H C -0.748 174.629 175.328 0.081 0.000 1.058 144 H CA -0.418 55.655 56.048 0.042 0.000 1.471 144 H CB 0.497 30.259 29.762 0.001 0.000 1.480 144 H HN 0.382 nan 8.280 nan 0.000 0.517 145 Y N 3.144 123.541 120.300 0.161 0.000 2.497 145 Y HA -0.042 4.509 4.550 0.001 0.000 0.334 145 Y C 0.190 176.146 175.900 0.094 0.000 1.199 145 Y CA -0.290 57.885 58.100 0.125 0.000 1.425 145 Y CB 0.561 39.091 38.460 0.117 0.000 1.291 145 Y HN 0.602 nan 8.280 nan 0.000 0.562 146 Q N 5.930 125.292 119.800 -0.730 0.000 2.372 146 Q HA 0.225 4.566 4.340 0.001 0.000 0.259 146 Q C -1.198 174.384 176.000 -0.697 0.000 0.993 146 Q CA -1.088 54.419 55.803 -0.494 0.000 0.854 146 Q CB 0.757 29.335 28.738 -0.266 0.000 1.231 146 Q HN 0.561 nan 8.270 nan 0.000 0.462 147 K N 2.677 122.912 120.400 -0.276 0.000 2.322 147 K HA 0.318 4.639 4.320 0.001 0.000 0.283 147 K C -1.465 175.121 176.600 -0.023 0.000 1.042 147 K CA -0.330 55.938 56.287 -0.032 0.000 0.958 147 K CB 1.422 33.993 32.500 0.120 0.000 0.984 147 K HN 0.379 nan 8.250 nan 0.000 0.473 148 V N 3.913 123.841 119.914 0.022 0.000 2.531 148 V HA 0.322 4.443 4.120 0.001 0.000 0.301 148 V C -1.276 174.850 176.094 0.054 0.000 1.034 148 V CA -0.892 61.425 62.300 0.029 0.000 0.865 148 V CB 1.587 33.419 31.823 0.016 0.000 0.995 148 V HN 0.907 nan 8.190 nan 0.000 0.424 149 D N 4.763 125.192 120.400 0.048 0.000 2.533 149 D HA 0.464 5.104 4.640 0.001 0.000 0.236 149 D C 1.196 177.524 176.300 0.047 0.000 1.137 149 D CA 2.129 56.158 54.000 0.048 0.000 0.867 149 D CB 1.077 41.901 40.800 0.040 0.000 1.170 149 D HN 1.233 nan 8.370 nan 0.000 0.474 150 G N 1.071 109.899 108.800 0.048 0.000 2.234 150 G HA2 -0.232 3.728 3.960 0.001 0.000 0.235 150 G HA3 -0.232 3.728 3.960 0.001 0.000 0.235 150 G C 0.151 175.082 174.900 0.051 0.000 0.997 150 G CA 0.073 45.200 45.100 0.044 0.000 0.623 150 G HN 0.536 nan 8.290 nan 0.000 0.514 151 V N 3.774 123.726 119.914 0.063 0.000 2.370 151 V HA 0.566 4.686 4.120 0.001 0.000 0.283 151 V C -1.527 174.625 176.094 0.097 0.000 1.023 151 V CA -1.449 60.897 62.300 0.077 0.000 0.857 151 V CB 1.829 33.702 31.823 0.084 0.000 0.985 151 V HN 0.263 nan 8.190 nan 0.000 0.443 152 P HA 0.296 nan 4.420 nan 0.000 0.277 152 P C -0.337 177.012 177.300 0.082 0.000 1.240 152 P CA -0.449 62.697 63.100 0.076 0.000 0.798 152 P CB 1.149 32.881 31.700 0.054 0.000 0.979 153 L N 3.040 124.291 121.223 0.046 0.000 2.506 153 L HA 0.125 4.465 4.340 0.001 0.000 0.281 153 L C -1.456 175.372 176.870 -0.070 0.000 1.228 153 L CA -1.427 53.376 54.840 -0.062 0.000 0.850 153 L CB -0.663 41.322 42.059 -0.122 0.000 1.110 153 L HN 0.312 nan 8.230 nan 0.000 0.496 154 P HA 0.114 nan 4.420 nan 0.000 0.275 154 P C -0.996 176.361 177.300 0.094 0.000 1.228 154 P CA -0.339 62.685 63.100 -0.125 0.000 0.786 154 P CB 0.796 32.161 31.700 -0.559 0.000 0.927 155 E N 0.683 120.998 120.200 0.191 0.000 2.266 155 E HA 0.461 4.812 4.350 0.001 0.000 0.277 155 E C 0.267 177.137 176.600 0.450 0.000 1.018 155 E CA -0.783 55.765 56.400 0.247 0.000 0.840 155 E CB 1.105 30.923 29.700 0.196 0.000 1.082 155 E HN 0.492 nan 8.360 nan 0.000 0.395 156 A N 2.591 125.589 122.820 0.296 0.000 2.409 156 A HA 0.506 4.826 4.320 0.001 0.000 0.246 156 A C -0.413 177.379 177.584 0.347 0.000 1.099 156 A CA 0.199 52.364 52.037 0.212 0.000 0.789 156 A CB -0.066 18.930 19.000 -0.007 0.000 1.053 156 A HN 0.572 nan 8.150 nan 0.000 0.503 157 F N -3.522 116.527 119.950 0.165 0.000 2.765 157 F HA 0.559 5.086 4.527 0.001 0.000 0.313 157 F C -1.451 174.376 175.800 0.046 0.000 1.136 157 F CA -1.270 56.796 58.000 0.110 0.000 0.952 157 F CB 0.472 39.565 39.000 0.155 0.000 1.268 157 F HN 0.446 nan 8.300 nan 0.000 0.441 158 V N 1.188 121.210 119.914 0.180 0.000 2.876 158 V HA 0.939 5.060 4.120 0.001 0.000 0.312 158 V C -0.387 175.846 176.094 0.231 0.000 1.085 158 V CA 0.050 62.373 62.300 0.039 0.000 0.945 158 V CB 1.762 33.352 31.823 -0.388 0.000 1.017 158 V HN 1.279 nan 8.190 nan 0.000 0.428 159 T N 1.834 116.542 114.554 0.257 0.000 2.661 159 T HA 0.361 4.711 4.350 0.001 0.000 0.303 159 T C -2.238 172.621 174.700 0.264 0.000 1.658 159 T CA -0.523 61.729 62.100 0.255 0.000 0.974 159 T CB 1.816 70.858 68.868 0.290 0.000 1.857 159 T HN 0.742 nan 8.240 nan 0.000 0.475 160 N N 0.588 119.432 118.700 0.240 0.000 2.295 160 N HA 0.257 4.998 4.740 0.001 0.000 0.293 160 N C 0.717 176.392 175.510 0.275 0.000 1.040 160 N CA -0.086 53.116 53.050 0.253 0.000 0.840 160 N CB 2.355 40.945 38.487 0.171 0.000 1.468 160 N HN 0.841 nan 8.380 nan 0.000 0.478 161 E N 2.402 122.841 120.200 0.398 0.000 2.209 161 E HA -0.223 4.127 4.350 0.001 0.000 0.196 161 E C 0.762 177.466 176.600 0.173 0.000 0.993 161 E CA 1.648 58.241 56.400 0.322 0.000 0.819 161 E CB -0.116 29.888 29.700 0.506 0.000 0.745 161 E HN 0.650 nan 8.360 nan 0.000 0.477 162 Q N -0.060 119.864 119.800 0.207 0.000 2.500 162 Q HA -0.072 4.268 4.340 0.001 0.000 0.213 162 Q C 0.628 176.673 176.000 0.075 0.000 0.974 162 Q CA 1.035 56.924 55.803 0.143 0.000 0.918 162 Q CB 0.161 28.997 28.738 0.163 0.000 0.980 162 Q HN 0.400 nan 8.270 nan 0.000 0.505 163 D N -0.327 120.111 120.400 0.064 0.000 2.369 163 D HA 0.156 4.796 4.640 0.001 0.000 0.211 163 D C -0.017 176.266 176.300 -0.028 0.000 1.077 163 D CA 0.245 54.261 54.000 0.027 0.000 0.842 163 D CB 0.764 41.592 40.800 0.047 0.000 0.947 163 D HN 0.176 nan 8.370 nan 0.000 0.509 164 I N 1.406 121.937 120.570 -0.066 0.000 2.339 164 I HA 0.132 4.303 4.170 0.001 0.000 0.290 164 I C 0.145 176.168 176.117 -0.157 0.000 0.994 164 I CA -0.805 60.397 61.300 -0.162 0.000 1.191 164 I CB 1.621 39.423 38.000 -0.330 0.000 1.343 164 I HN -0.381 nan 8.210 nan 0.000 0.458 165 Q N 8.696 128.407 119.800 -0.148 0.000 2.296 165 Q HA 0.236 4.576 4.340 0.001 0.000 0.263 165 Q C -2.179 173.717 176.000 -0.174 0.000 1.026 165 Q CA -1.344 54.380 55.803 -0.131 0.000 0.912 165 Q CB 0.624 29.297 28.738 -0.108 0.000 1.198 165 Q HN 0.276 nan 8.270 nan 0.000 0.407 166 P HA -0.039 nan 4.420 nan 0.000 0.268 166 P C -0.836 176.346 177.300 -0.197 0.000 1.204 166 P CA -0.090 62.891 63.100 -0.198 0.000 0.768 166 P CB 0.604 32.205 31.700 -0.166 0.000 0.842 167 L N 4.727 125.810 121.223 -0.233 0.000 2.407 167 L HA 0.140 4.480 4.340 0.001 0.000 0.282 167 L C 0.611 177.329 176.870 -0.254 0.000 1.110 167 L CA -0.430 54.275 54.840 -0.225 0.000 0.863 167 L CB 0.560 42.476 42.059 -0.238 0.000 1.207 167 L HN 0.183 nan 8.230 nan 0.000 0.454 171 D N -2.225 118.200 120.400 0.042 0.000 3.235 171 D HA 0.024 4.665 4.640 0.001 0.000 0.360 171 D C -0.092 176.276 176.300 0.113 0.000 1.465 171 D CA 0.196 54.247 54.000 0.085 0.000 0.874 171 D CB 0.215 41.092 40.800 0.129 0.000 1.465 171 D HN -0.142 nan 8.370 nan 0.000 0.533 172 T N 0.077 114.707 114.554 0.126 0.000 3.703 172 T HA -0.282 4.069 4.350 0.001 0.000 0.363 172 T C -0.235 174.516 174.700 0.086 0.000 0.761 172 T CA 2.383 64.553 62.100 0.116 0.000 1.855 172 T CB -1.879 67.095 68.868 0.175 0.000 1.827 172 T HN 0.647 nan 8.240 nan 0.000 0.732 173 E N -1.687 118.548 120.200 0.058 0.000 2.440 173 E HA -0.170 4.180 4.350 0.001 0.000 0.246 173 E C 1.031 177.653 176.600 0.038 0.000 1.165 173 E CA 1.543 57.965 56.400 0.038 0.000 0.726 173 E CB -1.803 27.915 29.700 0.030 0.000 1.271 173 E HN 1.422 nan 8.360 nan 0.000 0.397 174 G N -0.384 108.442 108.800 0.043 0.000 2.225 174 G HA2 -0.424 3.536 3.960 0.001 0.000 0.267 174 G HA3 -0.424 3.536 3.960 0.001 0.000 0.267 174 G C 0.720 175.650 174.900 0.049 0.000 1.024 174 G CA 0.590 45.706 45.100 0.026 0.000 0.784 174 G HN 0.247 nan 8.290 nan 0.000 0.507 175 R N -1.858 118.701 120.500 0.098 0.000 2.334 175 R HA 0.338 4.679 4.340 0.001 0.000 0.220 175 R C 0.043 176.467 176.300 0.207 0.000 0.917 175 R CA -0.053 56.123 56.100 0.127 0.000 1.073 175 R CB 0.069 30.441 30.300 0.121 0.000 1.056 175 R HN 0.490 nan 8.270 nan 0.000 0.506 176 W N 0.026 121.267 121.300 -0.099 0.000 3.097 176 W HA 0.509 5.170 4.660 0.001 0.000 0.335 176 W C -1.026 175.345 176.519 -0.246 0.000 1.114 176 W CA -1.117 56.072 57.345 -0.261 0.000 1.231 176 W CB 1.202 30.514 29.460 -0.247 0.000 1.388 176 W HN -0.036 nan 8.180 nan 0.000 0.485 177 S N 2.878 118.319 115.700 -0.431 0.000 2.705 177 S HA 0.912 5.382 4.470 0.001 0.000 0.280 177 S C -1.204 173.085 174.600 -0.518 0.000 1.174 177 S CA -0.826 57.087 58.200 -0.478 0.000 0.823 177 S CB 2.558 65.605 63.200 -0.256 0.000 1.162 177 S HN 0.311 nan 8.310 nan 0.000 0.487 178 T N 1.433 115.736 114.554 -0.418 0.000 2.952 178 T HA 0.660 5.011 4.350 0.001 0.000 0.305 178 T C -0.885 173.639 174.700 -0.293 0.000 1.064 178 T CA -0.554 61.340 62.100 -0.344 0.000 1.008 178 T CB 1.670 70.325 68.868 -0.355 0.000 1.078 178 T HN 0.977 nan 8.240 nan 0.000 0.459 179 T N 2.445 116.837 114.554 -0.270 0.000 2.758 179 T HA 0.640 4.990 4.350 0.001 0.000 0.285 179 T C -0.321 174.083 174.700 -0.494 0.000 0.981 179 T CA -0.804 61.073 62.100 -0.373 0.000 0.965 179 T CB 0.371 69.033 68.868 -0.344 0.000 0.927 179 T HN 0.497 nan 8.240 nan 0.000 0.448 180 R N 2.976 123.122 120.500 -0.591 0.000 2.787 180 R HA 0.575 4.915 4.340 0.001 0.000 0.271 180 R C -0.406 175.392 176.300 -0.837 0.000 0.993 180 R CA -0.815 54.956 56.100 -0.549 0.000 0.993 180 R CB 1.344 31.413 30.300 -0.385 0.000 1.155 180 R HN 0.680 nan 8.270 nan 0.000 0.486 181 F N -0.286 119.444 119.950 -0.366 0.000 2.706 181 F HA 0.306 4.833 4.527 0.001 0.000 0.313 181 F C -0.057 175.517 175.800 -0.378 0.000 1.096 181 F CA -0.296 57.477 58.000 -0.378 0.000 1.219 181 F CB 1.237 39.931 39.000 -0.511 0.000 1.051 181 F HN 0.038 nan 8.300 nan 0.000 0.568 182 V N -0.229 119.529 119.914 -0.261 0.000 2.888 182 V HA 0.186 4.306 4.120 0.001 0.000 0.309 182 V C -0.550 175.370 176.094 -0.289 0.000 1.114 182 V CA -1.234 60.870 62.300 -0.327 0.000 0.940 182 V CB 2.487 34.059 31.823 -0.418 0.000 1.021 182 V HN -0.086 nan 8.190 nan 0.000 0.426 189 H N 2.055 121.244 119.070 0.197 0.000 2.580 189 H HA 0.131 4.688 4.556 0.001 0.000 0.322 189 H C -0.259 175.170 175.328 0.170 0.000 1.082 189 H CA 0.046 56.224 56.048 0.217 0.000 1.383 189 H CB 0.940 30.783 29.762 0.135 0.000 1.450 189 H HN 0.145 nan 8.280 nan 0.000 0.505 193 V N 3.936 124.046 119.914 0.328 0.000 2.385 193 V HA 0.279 4.399 4.120 0.001 0.000 0.277 193 V C -0.473 175.814 176.094 0.321 0.000 1.012 193 V CA -0.754 61.705 62.300 0.266 0.000 0.832 193 V CB 0.836 32.767 31.823 0.180 0.000 1.028 193 V HN 0.643 nan 8.190 nan 0.000 0.436 194 N N 4.110 122.966 118.700 0.260 0.000 2.906 194 N HA 0.695 5.435 4.740 0.001 0.000 0.327 194 N C -0.861 174.760 175.510 0.186 0.000 1.344 194 N CA -0.638 52.583 53.050 0.286 0.000 0.823 194 N CB 2.429 40.973 38.487 0.095 0.000 1.351 194 N HN 0.382 nan 8.380 nan 0.000 0.604 195 I N 0.990 121.623 120.570 0.106 0.000 2.447 195 I HA 0.252 4.422 4.170 0.001 0.000 0.287 195 I C -0.639 175.418 176.117 -0.099 0.000 1.023 195 I CA -0.920 60.390 61.300 0.017 0.000 1.083 195 I CB 2.119 40.143 38.000 0.040 0.000 1.245 195 I HN -0.010 nan 8.210 nan 0.000 0.434 196 V N 6.056 125.841 119.914 -0.215 0.000 2.432 196 V HA 0.291 4.412 4.120 0.001 0.000 0.275 196 V C -0.025 175.864 176.094 -0.343 0.000 1.043 196 V CA -0.593 61.512 62.300 -0.325 0.000 0.925 196 V CB 0.985 32.560 31.823 -0.413 0.000 0.985 196 V HN 0.649 nan 8.190 nan 0.000 0.466 197 N N 4.622 123.163 118.700 -0.264 0.000 2.392 197 N HA 0.528 5.268 4.740 0.001 0.000 0.283 197 N C -1.216 174.233 175.510 -0.101 0.000 1.003 197 N CA -0.244 52.728 53.050 -0.131 0.000 0.892 197 N CB 1.915 40.347 38.487 -0.092 0.000 1.193 197 N HN 0.452 nan 8.380 nan 0.000 0.487 198 F N 0.880 120.925 119.950 0.158 0.000 2.427 198 F HA 0.239 4.766 4.527 0.001 0.000 0.348 198 F C 0.958 176.875 175.800 0.195 0.000 1.125 198 F CA -0.787 57.365 58.000 0.253 0.000 0.989 198 F CB 1.386 40.603 39.000 0.363 0.000 1.165 198 F HN 0.120 nan 8.300 nan 0.000 0.442 199 E N 4.634 125.008 120.200 0.290 0.000 2.374 199 E HA 0.117 4.467 4.350 0.001 0.000 0.260 199 E C -1.679 175.031 176.600 0.183 0.000 1.101 199 E CA -1.665 54.849 56.400 0.189 0.000 0.907 199 E CB 0.673 30.446 29.700 0.121 0.000 1.014 199 E HN 0.272 nan 8.360 nan 0.000 0.427 200 P HA -0.070 nan 4.420 nan 0.000 0.250 200 P C 0.799 178.121 177.300 0.037 0.000 1.239 200 P CA 0.365 63.514 63.100 0.081 0.000 0.756 200 P CB 0.020 31.758 31.700 0.065 0.000 1.013 201 G N 0.532 109.361 108.800 0.049 0.000 2.393 201 G HA2 0.153 4.113 3.960 0.001 0.000 0.151 201 G HA3 0.153 4.113 3.960 0.001 0.000 0.151 201 G C 0.792 175.655 174.900 -0.062 0.000 1.696 201 G CA 0.439 45.545 45.100 0.010 0.000 1.004 201 G HN 0.360 nan 8.290 nan 0.000 0.430 202 G N -1.876 106.870 108.800 -0.090 0.000 2.945 202 G HA2 0.474 4.435 3.960 0.001 0.000 0.156 202 G HA3 0.474 4.435 3.960 0.001 0.000 0.156 202 G C -0.357 174.333 174.900 -0.350 0.000 1.375 202 G CA 0.201 45.169 45.100 -0.220 0.000 1.039 202 G HN 0.651 nan 8.290 nan 0.000 0.586 203 V N 0.005 119.685 119.914 -0.389 0.000 3.083 203 V HA 0.459 4.579 4.120 0.001 0.000 0.306 203 V C -0.465 175.534 176.094 -0.157 0.000 1.077 203 V CA -0.154 61.919 62.300 -0.378 0.000 1.073 203 V CB 1.393 33.061 31.823 -0.259 0.000 1.081 203 V HN 0.402 nan 8.190 nan 0.000 0.474 204 I N 3.503 123.987 120.570 -0.143 0.000 2.641 204 I HA 0.302 4.473 4.170 0.001 0.000 0.275 204 I C -1.565 174.446 176.117 -0.178 0.000 1.129 204 I CA -1.278 59.928 61.300 -0.156 0.000 1.094 204 I CB 1.677 39.523 38.000 -0.257 0.000 1.232 204 I HN 0.420 nan 8.210 nan 0.000 0.503 205 P HA -0.113 nan 4.420 nan 0.000 0.219 205 P C 0.077 177.015 177.300 -0.604 0.000 1.146 205 P CA 1.471 64.396 63.100 -0.291 0.000 0.808 205 P CB 0.099 31.718 31.700 -0.135 0.000 0.779 206 F N -0.730 119.155 119.950 -0.108 0.000 2.676 206 F HA 0.518 5.045 4.527 0.001 0.000 0.371 206 F C 0.915 176.648 175.800 -0.111 0.000 1.141 206 F CA -0.799 57.161 58.000 -0.066 0.000 1.133 206 F CB 1.021 40.040 39.000 0.031 0.000 1.376 206 F HN -0.170 nan 8.300 nan 0.000 0.491 207 A N 1.435 124.219 122.820 -0.060 0.000 2.387 207 A HA 0.153 4.474 4.320 0.001 0.000 0.234 207 A C 0.630 178.416 177.584 0.337 0.000 1.253 207 A CA -0.194 51.815 52.037 -0.048 0.000 0.894 207 A CB -0.235 18.697 19.000 -0.113 0.000 0.963 207 A HN 0.622 nan 8.150 nan 0.000 0.508 208 E N 0.665 121.036 120.200 0.284 0.000 2.376 208 E HA 0.195 4.545 4.350 0.001 0.000 0.266 208 E C 1.012 177.819 176.600 0.346 0.000 1.009 208 E CA 0.743 57.324 56.400 0.302 0.000 0.902 208 E CB 0.548 30.376 29.700 0.213 0.000 0.972 208 E HN 0.368 nan 8.360 nan 0.000 0.439 209 T N 0.902 115.640 114.554 0.307 0.000 3.003 209 T HA 0.121 4.472 4.350 0.001 0.000 0.261 209 T C -0.050 174.712 174.700 0.103 0.000 1.003 209 T CA -0.257 61.969 62.100 0.210 0.000 0.917 209 T CB 0.066 69.058 68.868 0.207 0.000 1.084 209 T HN 0.465 nan 8.240 nan 0.000 0.522 210 H N -0.092 118.887 119.070 -0.152 0.000 2.930 210 H HA 0.729 5.285 4.556 0.001 0.000 0.371 210 H C -0.978 174.258 175.328 -0.153 0.000 1.169 210 H CA -0.823 55.057 56.048 -0.280 0.000 1.157 210 H CB 2.023 31.341 29.762 -0.740 0.000 1.789 210 H HN 0.078 nan 8.280 nan 0.000 0.547 214 H N -0.198 118.503 119.070 -0.616 0.000 3.024 214 H HA 0.657 5.213 4.556 0.001 0.000 0.324 214 H C -0.955 173.947 175.328 -0.710 0.000 1.347 214 H CA -0.301 55.494 56.048 -0.423 0.000 1.182 214 H CB 1.203 30.869 29.762 -0.159 0.000 1.889 214 H HN 0.746 nan 8.280 nan 0.000 0.528 215 G N 0.481 108.961 108.800 -0.532 0.000 2.434 215 G HA2 0.531 4.491 3.960 0.001 0.000 0.330 215 G HA3 0.531 4.491 3.960 0.001 0.000 0.330 215 G C -1.367 173.213 174.900 -0.533 0.000 1.155 215 G CA -0.737 44.086 45.100 -0.462 0.000 0.917 215 G HN 0.292 nan 8.290 nan 0.000 0.493 216 L N 0.536 121.426 121.223 -0.556 0.000 2.409 216 L HA 0.426 4.766 4.340 0.001 0.000 0.272 216 L C -1.312 175.468 176.870 -0.149 0.000 0.980 216 L CA -1.181 53.406 54.840 -0.421 0.000 0.826 216 L CB 1.878 43.419 42.059 -0.864 0.000 1.268 216 L HN 0.578 nan 8.230 nan 0.000 0.407 217 Y N 3.362 123.729 120.300 0.112 0.000 2.332 217 Y HA 0.581 5.131 4.550 0.001 0.000 0.326 217 Y C -0.505 175.513 175.900 0.198 0.000 0.978 217 Y CA -1.037 57.247 58.100 0.307 0.000 1.205 217 Y CB 1.465 40.221 38.460 0.493 0.000 1.131 217 Y HN 0.307 nan 8.280 nan 0.000 0.462 218 V N 8.418 128.246 119.914 -0.144 0.000 2.425 218 V HA -0.059 4.061 4.120 0.001 0.000 0.276 218 V C 1.179 177.353 176.094 0.133 0.000 1.017 218 V CA 0.614 62.910 62.300 -0.007 0.000 1.062 218 V CB 0.324 32.118 31.823 -0.049 0.000 0.997 218 V HN 0.958 nan 8.190 nan 0.000 0.476 219 L N 3.026 124.427 121.223 0.297 0.000 2.249 219 L HA 0.273 4.613 4.340 0.001 0.000 0.207 219 L C 1.055 178.127 176.870 0.337 0.000 1.090 219 L CA 0.924 56.031 54.840 0.445 0.000 0.802 219 L CB 0.224 42.576 42.059 0.487 0.000 0.947 219 L HN 0.785 nan 8.230 nan 0.000 0.453 220 E N -1.055 119.261 120.200 0.194 0.000 2.375 220 E HA 0.456 4.807 4.350 0.001 0.000 0.280 220 E C -0.666 176.052 176.600 0.197 0.000 0.972 220 E CA 0.075 56.579 56.400 0.174 0.000 0.782 220 E CB 2.019 31.797 29.700 0.131 0.000 1.229 220 E HN 0.081 nan 8.360 nan 0.000 0.439 221 G N 2.568 111.510 108.800 0.235 0.000 2.660 221 G HA2 -0.101 3.859 3.960 0.001 0.000 0.247 221 G HA3 -0.101 3.859 3.960 0.001 0.000 0.247 221 G C -1.240 173.882 174.900 0.369 0.000 1.328 221 G CA -0.249 45.056 45.100 0.340 0.000 0.884 221 G HN 0.538 nan 8.290 nan 0.000 0.531 222 K N -0.637 119.915 120.400 0.254 0.000 2.512 222 K HA 0.844 5.164 4.320 0.001 0.000 0.263 222 K C -0.227 176.140 176.600 -0.388 0.000 0.966 222 K CA -0.248 56.039 56.287 0.001 0.000 0.851 222 K CB 2.340 34.831 32.500 -0.014 0.000 1.395 222 K HN 2.057 nan 8.250 nan 0.000 0.440 223 A N 0.426 122.943 122.820 -0.505 0.000 2.544 223 A HA 0.480 4.800 4.320 0.001 0.000 0.291 223 A C -1.782 175.632 177.584 -0.283 0.000 1.055 223 A CA -0.671 51.015 52.037 -0.585 0.000 0.651 223 A CB 1.228 19.422 19.000 -1.344 0.000 1.296 223 A HN 0.245 nan 8.150 nan 0.000 0.431 224 V N 1.494 121.329 119.914 -0.130 0.000 2.311 224 V HA 0.405 4.525 4.120 0.001 0.000 0.275 224 V C -0.840 175.385 176.094 0.219 0.000 1.022 224 V CA -0.180 62.135 62.300 0.025 0.000 0.830 224 V CB 0.426 32.197 31.823 -0.086 0.000 1.012 224 V HN 0.730 nan 8.190 nan 0.000 0.452 225 Y N 4.494 124.798 120.300 0.008 0.000 2.361 225 Y HA 0.681 5.231 4.550 0.001 0.000 0.332 225 Y C 0.356 176.147 175.900 -0.182 0.000 1.101 225 Y CA -0.770 57.279 58.100 -0.085 0.000 1.137 225 Y CB 1.431 39.790 38.460 -0.168 0.000 1.207 225 Y HN 0.621 nan 8.280 nan 0.000 0.463 226 R N 5.093 125.186 120.500 -0.678 0.000 2.246 226 R HA 0.477 4.817 4.340 0.001 0.000 0.332 226 R C -2.243 173.624 176.300 -0.722 0.000 0.974 226 R CA -0.233 55.242 56.100 -1.041 0.000 0.837 226 R CB -0.086 29.055 30.300 -1.930 0.000 1.145 226 R HN 0.750 nan 8.270 nan 0.000 0.467 227 L N 4.874 125.724 121.223 -0.622 0.000 2.295 227 L HA 0.375 4.715 4.340 0.001 0.000 0.281 227 L C -0.198 176.268 176.870 -0.674 0.000 1.018 227 L CA -0.972 53.452 54.840 -0.692 0.000 0.841 227 L CB 1.197 42.586 42.059 -1.118 0.000 1.218 227 L HN 0.855 nan 8.230 nan 0.000 0.424 228 N N 3.828 122.282 118.700 -0.409 0.000 2.584 228 N HA -0.252 4.488 4.740 0.001 0.000 0.291 228 N C 0.492 175.882 175.510 -0.200 0.000 1.203 228 N CA 0.750 53.668 53.050 -0.220 0.000 0.735 228 N CB -0.046 38.425 38.487 -0.028 0.000 0.936 228 N HN 0.738 nan 8.380 nan 0.000 0.549 229 Q N -2.112 117.525 119.800 -0.272 0.000 2.284 229 Q HA -0.239 4.101 4.340 0.001 0.000 0.205 229 Q C -1.107 174.774 176.000 -0.198 0.000 0.682 229 Q CA 2.029 57.709 55.803 -0.205 0.000 1.401 229 Q CB -1.222 27.467 28.738 -0.081 0.000 1.643 229 Q HN 0.812 nan 8.270 nan 0.000 0.717 230 D N -0.575 119.651 120.400 -0.291 0.000 2.549 230 D HA 0.349 4.989 4.640 0.001 0.000 0.251 230 D C -0.514 175.624 176.300 -0.269 0.000 1.153 230 D CA -0.271 53.623 54.000 -0.177 0.000 0.861 230 D CB 0.295 41.083 40.800 -0.021 0.000 1.207 230 D HN -0.006 nan 8.370 nan 0.000 0.543 231 W N 2.306 123.529 121.300 -0.128 0.000 2.316 231 W HA 0.432 5.092 4.660 0.001 0.000 0.311 231 W C 0.234 176.685 176.519 -0.113 0.000 1.217 231 W CA -0.656 56.602 57.345 -0.145 0.000 1.199 231 W CB 1.111 30.473 29.460 -0.163 0.000 1.202 231 W HN 0.073 nan 8.180 nan 0.000 0.528 232 V N 0.048 120.038 119.914 0.127 0.000 2.760 232 V HA 0.461 4.581 4.120 0.001 0.000 0.309 232 V C -0.460 175.654 176.094 0.034 0.000 1.077 232 V CA -1.583 60.748 62.300 0.053 0.000 0.910 232 V CB 1.634 33.460 31.823 0.004 0.000 1.008 232 V HN 0.547 nan 8.190 nan 0.000 0.424 233 E N 2.289 122.486 120.200 -0.005 0.000 2.338 233 E HA 0.555 4.905 4.350 0.001 0.000 0.272 233 E C -0.392 176.177 176.600 -0.052 0.000 1.029 233 E CA -0.293 56.084 56.400 -0.039 0.000 0.872 233 E CB 1.894 31.563 29.700 -0.052 0.000 1.015 233 E HN 0.965 nan 8.360 nan 0.000 0.417 234 V N 0.218 120.090 119.914 -0.070 0.000 2.925 234 V HA 0.657 4.777 4.120 0.001 0.000 0.311 234 V C -0.626 175.456 176.094 -0.019 0.000 1.104 234 V CA -0.889 61.375 62.300 -0.060 0.000 0.954 234 V CB 1.882 33.664 31.823 -0.069 0.000 1.022 234 V HN 0.843 nan 8.190 nan 0.000 0.427 235 E N 2.687 122.874 120.200 -0.021 0.000 2.450 235 E HA 0.821 5.171 4.350 0.001 0.000 0.272 235 E C -0.319 176.249 176.600 -0.054 0.000 0.967 235 E CA -1.104 55.303 56.400 0.012 0.000 0.818 235 E CB 2.053 31.729 29.700 -0.040 0.000 1.401 235 E HN 1.383 nan 8.360 nan 0.000 0.450 236 A N 0.065 122.857 122.820 -0.046 0.000 2.548 236 A HA 0.413 4.733 4.320 0.001 0.000 0.247 236 A C 1.166 178.398 177.584 -0.587 0.000 1.067 236 A CA 0.999 52.951 52.037 -0.141 0.000 0.757 236 A CB -1.127 17.895 19.000 0.038 0.000 0.996 236 A HN 1.342 nan 8.150 nan 0.000 0.504 237 G N 2.289 110.716 108.800 -0.621 0.000 2.238 237 G HA2 -0.162 3.798 3.960 0.001 0.000 0.217 237 G HA3 -0.162 3.798 3.960 0.001 0.000 0.217 237 G C -0.103 174.436 174.900 -0.603 0.000 0.996 237 G CA 0.175 44.782 45.100 -0.821 0.000 0.632 237 G HN 0.769 nan 8.290 nan 0.000 0.503 238 D N 0.197 120.317 120.400 -0.466 0.000 2.304 238 D HA 0.662 5.302 4.640 0.001 0.000 0.247 238 D C -0.137 175.994 176.300 -0.281 0.000 1.089 238 D CA 0.008 53.839 54.000 -0.282 0.000 0.910 238 D CB 1.470 42.153 40.800 -0.196 0.000 1.199 238 D HN 0.138 nan 8.370 nan 0.000 0.426 242 L N 6.391 126.951 121.223 -1.106 0.000 2.307 242 L HA 0.486 4.826 4.340 0.001 0.000 0.284 242 L C 1.593 177.977 176.870 -0.809 0.000 1.023 242 L CA -0.508 53.871 54.840 -0.769 0.000 0.810 242 L CB 1.540 43.172 42.059 -0.711 0.000 1.231 242 L HN 0.443 nan 8.230 nan 0.000 0.423 243 R N 2.378 122.717 120.500 -0.268 0.000 2.062 243 R HA 0.376 4.716 4.340 0.001 0.000 0.226 243 R C -0.159 176.128 176.300 -0.021 0.000 1.125 243 R CA 0.856 56.943 56.100 -0.021 0.000 0.966 243 R CB 0.187 30.565 30.300 0.130 0.000 0.861 243 R HN 0.761 nan 8.270 nan 0.000 0.433 244 A N -1.626 121.166 122.820 -0.047 0.000 2.020 244 A HA 0.262 4.582 4.320 0.001 0.000 0.257 244 A C -0.414 177.193 177.584 0.038 0.000 0.898 244 A CA -0.652 51.313 52.037 -0.119 0.000 0.676 244 A CB -0.725 18.224 19.000 -0.084 0.000 0.812 244 A HN 0.239 nan 8.150 nan 0.000 0.333 245 F N -1.243 118.701 119.950 -0.010 0.000 2.890 245 F HA -0.270 4.257 4.527 0.001 0.000 0.346 245 F C 1.303 177.101 175.800 -0.003 0.000 0.660 245 F CA 1.203 59.202 58.000 -0.002 0.000 1.091 245 F CB -1.985 37.012 39.000 -0.005 0.000 1.535 245 F HN 1.339 nan 8.300 nan 0.000 0.314 246 C N 3.347 122.710 119.300 0.105 0.000 2.648 246 C HA 0.273 4.733 4.460 0.001 0.000 0.406 246 C C -1.110 173.878 174.990 -0.002 0.000 1.406 246 C CA -1.404 57.640 59.018 0.043 0.000 1.610 246 C CB -0.411 27.325 27.740 -0.007 0.000 2.451 246 C HN 0.050 nan 8.230 nan 0.000 0.608 247 P HA 0.158 nan 4.420 nan 0.000 0.266 247 P C -1.098 176.082 177.300 -0.199 0.000 1.195 247 P CA 0.637 63.676 63.100 -0.102 0.000 0.768 247 P CB 0.302 31.911 31.700 -0.152 0.000 0.838 248 Q N 1.254 120.927 119.800 -0.212 0.000 2.275 248 Q HA 0.716 5.056 4.340 0.001 0.000 0.266 248 Q C -1.202 174.498 176.000 -0.500 0.000 1.002 248 Q CA -0.743 54.866 55.803 -0.324 0.000 0.761 248 Q CB 2.464 31.163 28.738 -0.065 0.000 1.255 248 Q HN 0.408 nan 8.270 nan 0.000 0.446 249 A N 1.278 123.625 122.820 -0.788 0.000 2.401 249 A HA 0.784 5.104 4.320 0.001 0.000 0.310 249 A C -1.260 175.804 177.584 -0.867 0.000 1.075 249 A CA -0.602 51.007 52.037 -0.714 0.000 0.746 249 A CB 1.706 20.293 19.000 -0.689 0.000 1.277 249 A HN 0.824 nan 8.150 nan 0.000 0.425 250 C N 0.977 119.944 119.300 -0.555 0.000 2.634 250 C HA 0.802 5.262 4.460 0.001 0.000 0.313 250 C C -1.319 173.602 174.990 -0.114 0.000 1.198 250 C CA -0.507 58.225 59.018 -0.477 0.000 1.605 250 C CB 0.860 28.141 27.740 -0.765 0.000 2.196 250 C HN 0.862 nan 8.230 nan 0.000 0.486 251 Y N 3.841 124.047 120.300 -0.157 0.000 2.584 251 Y HA 0.332 4.883 4.550 0.001 0.000 0.358 251 Y C 0.568 176.334 175.900 -0.224 0.000 1.028 251 Y CA -0.185 57.834 58.100 -0.135 0.000 1.148 251 Y CB 0.719 39.099 38.460 -0.133 0.000 1.126 251 Y HN 0.782 nan 8.280 nan 0.000 0.658 252 S N 0.116 115.690 115.700 -0.210 0.000 2.416 252 S HA 0.392 4.863 4.470 0.001 0.000 0.302 252 S C 0.956 175.503 174.600 -0.089 0.000 1.120 252 S CA 0.049 58.129 58.200 -0.200 0.000 1.067 252 S CB 1.032 64.195 63.200 -0.062 0.000 1.057 252 S HN 0.777 nan 8.310 nan 0.000 0.518 253 G N 2.439 111.208 108.800 -0.051 0.000 3.192 253 G HA2 0.472 4.433 3.960 0.001 0.000 0.239 253 G HA3 0.472 4.433 3.960 0.001 0.000 0.239 253 G C 0.679 175.578 174.900 -0.001 0.000 1.084 253 G CA -0.140 44.954 45.100 -0.010 0.000 0.784 253 G HN 0.979 nan 8.290 nan 0.000 0.540 254 G N 1.303 110.098 108.800 -0.008 0.000 2.670 254 G HA2 0.290 4.250 3.960 0.001 0.000 0.233 254 G HA3 0.290 4.250 3.960 0.001 0.000 0.233 254 G C -0.240 174.683 174.900 0.038 0.000 1.251 254 G CA -0.176 44.934 45.100 0.017 0.000 0.849 254 G HN 0.066 nan 8.290 nan 0.000 0.588 255 P HA -0.001 nan 4.420 nan 0.000 0.219 255 P C 1.203 178.534 177.300 0.052 0.000 1.150 255 P CA 1.485 64.607 63.100 0.037 0.000 0.814 255 P CB 0.221 31.939 31.700 0.029 0.000 0.787 256 G N -0.333 108.508 108.800 0.069 0.000 2.736 256 G HA2 0.393 4.353 3.960 0.001 0.000 0.229 256 G HA3 0.393 4.353 3.960 0.001 0.000 0.229 256 G C -0.639 174.333 174.900 0.120 0.000 1.380 256 G CA -0.750 44.399 45.100 0.082 0.000 1.040 256 G HN 0.056 nan 8.290 nan 0.000 0.568 257 R N -1.162 119.413 120.500 0.125 0.000 2.459 257 R HA 0.445 4.785 4.340 0.001 0.000 0.281 257 R C -1.426 175.024 176.300 0.251 0.000 1.050 257 R CA -0.534 55.666 56.100 0.167 0.000 1.055 257 R CB 0.628 30.995 30.300 0.112 0.000 1.045 257 R HN 0.298 nan 8.270 nan 0.000 0.495 258 F N 5.179 125.220 119.950 0.152 0.000 2.449 258 F HA 0.462 4.989 4.527 0.001 0.000 0.342 258 F C -0.895 175.045 175.800 0.234 0.000 1.127 258 F CA -0.633 57.472 58.000 0.175 0.000 0.975 258 F CB 0.681 39.775 39.000 0.158 0.000 1.146 258 F HN 0.519 nan 8.300 nan 0.000 0.444 259 R N 5.231 125.469 120.500 -0.436 0.000 2.707 259 R HA 0.603 4.943 4.340 0.001 0.000 0.272 259 R C -2.201 173.920 176.300 -0.298 0.000 1.011 259 R CA -0.973 54.895 56.100 -0.386 0.000 0.893 259 R CB 2.025 32.268 30.300 -0.096 0.000 1.233 259 R HN 0.743 nan 8.270 nan 0.000 0.464 260 Y N -0.423 119.786 120.300 -0.151 0.000 2.534 260 Y HA 0.592 5.143 4.550 0.001 0.000 0.345 260 Y C -1.052 174.875 175.900 0.045 0.000 1.031 260 Y CA -1.653 56.416 58.100 -0.051 0.000 1.022 260 Y CB 1.378 39.760 38.460 -0.130 0.000 1.292 260 Y HN 0.537 nan 8.280 nan 0.000 0.459 261 L N 4.370 125.793 121.223 0.334 0.000 2.380 261 L HA 0.540 4.881 4.340 0.001 0.000 0.273 261 L C -1.074 175.992 176.870 0.328 0.000 1.138 261 L CA -0.226 54.733 54.840 0.197 0.000 0.832 261 L CB 0.856 42.937 42.059 0.037 0.000 1.124 261 L HN 0.833 nan 8.230 nan 0.000 0.454 262 L N 6.104 127.485 121.223 0.264 0.000 2.408 262 L HA 0.621 4.961 4.340 0.001 0.000 0.268 262 L C -1.686 175.289 176.870 0.175 0.000 0.986 262 L CA -0.744 54.220 54.840 0.207 0.000 0.820 262 L CB 1.738 43.968 42.059 0.283 0.000 1.303 262 L HN 0.759 nan 8.230 nan 0.000 0.411 263 Y N 2.456 122.781 120.300 0.040 0.000 2.442 263 Y HA 0.791 5.341 4.550 0.001 0.000 0.344 263 Y C -1.148 174.621 175.900 -0.217 0.000 0.976 263 Y CA -1.047 56.949 58.100 -0.173 0.000 1.040 263 Y CB 1.313 39.516 38.460 -0.427 0.000 1.228 263 Y HN 0.575 nan 8.280 nan 0.000 0.451 264 K N 1.295 121.683 120.400 -0.019 0.000 2.556 264 K HA 0.441 4.761 4.320 0.001 0.000 0.274 264 K C -2.031 174.793 176.600 0.373 0.000 0.966 264 K CA -0.987 55.361 56.287 0.101 0.000 0.865 264 K CB 2.550 34.714 32.500 -0.559 0.000 1.444 264 K HN 0.706 nan 8.250 nan 0.000 0.433 265 D N 1.172 121.851 120.400 0.465 0.000 2.168 265 D HA 0.460 5.100 4.640 0.001 0.000 0.246 265 D C 0.157 176.543 176.300 0.144 0.000 1.050 265 D CA -0.589 53.602 54.000 0.318 0.000 0.857 265 D CB 1.852 42.782 40.800 0.217 0.000 1.169 265 D HN 0.502 nan 8.370 nan 0.000 0.453 266 V N -2.042 117.892 119.914 0.033 0.000 3.112 266 V HA 0.493 4.613 4.120 0.001 0.000 0.310 266 V C -0.216 175.861 176.094 -0.028 0.000 1.364 266 V CA -1.280 61.014 62.300 -0.010 0.000 1.058 266 V CB 1.286 33.018 31.823 -0.151 0.000 1.079 266 V HN 0.653 nan 8.190 nan 0.000 0.463 267 N N -0.292 118.393 118.700 -0.024 0.000 2.708 267 N HA -0.200 4.540 4.740 0.001 0.000 0.249 267 N C -0.246 175.241 175.510 -0.037 0.000 1.097 267 N CA 1.595 54.633 53.050 -0.021 0.000 0.710 267 N CB -1.011 37.477 38.487 0.001 0.000 1.032 267 N HN 0.859 nan 8.380 nan 0.000 0.551 268 R N -0.989 119.489 120.500 -0.037 0.000 2.799 268 R HA 0.425 4.765 4.340 0.001 0.000 0.270 268 R C -0.156 176.122 176.300 -0.036 0.000 1.010 268 R CA -0.645 55.427 56.100 -0.046 0.000 0.916 268 R CB 1.102 31.394 30.300 -0.012 0.000 1.228 268 R HN 0.093 nan 8.270 nan 0.000 0.469 272 L N 1.829 123.085 121.223 0.054 0.000 2.329 272 L HA 0.463 4.803 4.340 0.001 0.000 0.279 272 L C 0.980 177.877 176.870 0.045 0.000 1.014 272 L CA -1.060 53.802 54.840 0.038 0.000 0.814 272 L CB 2.009 44.073 42.059 0.008 0.000 1.257 272 L HN 0.785 nan 8.230 nan 0.000 0.424 273 T N 3.395 117.978 114.554 0.048 0.000 2.946 273 T HA 0.159 4.509 4.350 0.001 0.000 0.312 273 T C -0.151 174.568 174.700 0.031 0.000 1.066 273 T CA -0.074 62.054 62.100 0.046 0.000 1.138 273 T CB -0.013 68.882 68.868 0.044 0.000 1.014 273 T HN 0.322 nan 8.240 nan 0.000 0.544 274 L N 5.080 126.321 121.223 0.029 0.000 2.292 274 L HA 0.570 4.910 4.340 0.001 0.000 0.284 274 L C 0.431 177.311 176.870 0.017 0.000 1.065 274 L CA -0.775 54.077 54.840 0.020 0.000 0.806 274 L CB 1.145 43.216 42.059 0.020 0.000 1.175 274 L HN 0.711 nan 8.230 nan 0.000 0.431 275 N N 0.000 118.707 118.700 0.012 0.000 1.763 275 N HA 0.000 4.740 4.740 0.001 0.000 0.220 275 N CA 0.000 53.056 53.050 0.010 0.000 0.885 275 N CB 0.000 38.493 38.487 0.011 0.000 1.341 275 N HN 0.000 nan 8.380 nan 0.000 0.667