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 3f4l_1_F DATA FIRST_RESID 2 DATA SEQUENCE VINCAFIGFG KSTTRYHLPY VLNRKDSWHV AHIFRRHAKP EEQAPIYSHI DATA SEQUENCE HFTSDLDEVL NDPDVKLVVV CTHADSHFEY AKRALEAGKN VLVEKPFTPT DATA SEQUENCE LAQAKELFAL AKSKGLTVTP YQNRRFDSCF LTAKKAIESG KLGEIVEVES DATA SEQUENCE HFDYYRPVAE TKPGLPQDGA FYGLGVHTXD QIISLFGRPD HVAYDIRSLR DATA SEQUENCE NKANPDDTFE AQLFYGDLKA IVKTSHLVKI DYPKFIVHGK KGSFIKYGID DATA SEQUENCE QQETSLKANI XPGEPGFAAD DSVGVLEYVN DEGVTVREEX KPEXGDYGRV DATA SEQUENCE YDALYQTITH GAPNYVKESE VLTNLEILER GFEQASPSTV TLAK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.055 176.094 -0.065 0.000 1.182 2 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 2 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 3 I N 5.231 125.689 120.570 -0.187 0.000 2.359 3 I HA 0.485 4.655 4.170 0.000 0.000 0.294 3 I C -0.130 176.032 176.117 0.075 0.000 0.987 3 I CA -0.595 60.579 61.300 -0.209 0.000 1.225 3 I CB 1.678 39.276 38.000 -0.670 0.000 1.366 3 I HN 0.582 nan 8.210 nan 0.000 0.466 4 N N 5.497 124.283 118.700 0.145 0.000 2.444 4 N HA 0.344 5.084 4.740 0.000 0.000 0.271 4 N C -0.636 175.037 175.510 0.270 0.000 1.069 4 N CA -0.353 52.842 53.050 0.243 0.000 0.965 4 N CB 1.066 39.671 38.487 0.197 0.000 1.092 4 N HN 0.685 nan 8.380 nan 0.000 0.476 5 C N 0.288 119.766 119.300 0.297 0.000 2.719 5 C HA 0.987 5.448 4.460 0.000 0.000 0.327 5 C C -0.156 174.889 174.990 0.093 0.000 1.238 5 C CA -1.052 58.097 59.018 0.219 0.000 1.727 5 C CB 0.712 28.592 27.740 0.232 0.000 2.256 5 C HN 0.679 nan 8.230 nan 0.000 0.489 6 A N 0.812 123.623 122.820 -0.014 0.000 2.449 6 A HA 0.856 5.177 4.320 0.000 0.000 0.302 6 A C -1.413 176.092 177.584 -0.131 0.000 1.048 6 A CA -0.305 51.753 52.037 0.035 0.000 0.708 6 A CB 0.797 19.848 19.000 0.084 0.000 1.274 6 A HN 0.781 nan 8.150 nan 0.000 0.410 7 F N 1.879 121.811 119.950 -0.030 0.000 2.469 7 F HA 0.522 5.049 4.527 0.000 0.000 0.332 7 F C 0.134 175.927 175.800 -0.012 0.000 1.103 7 F CA -0.786 57.183 58.000 -0.053 0.000 0.979 7 F CB 1.843 40.812 39.000 -0.053 0.000 1.137 7 F HN 0.266 nan 8.300 nan 0.000 0.463 8 I N 3.414 124.043 120.570 0.098 0.000 2.307 8 I HA 0.537 4.707 4.170 0.000 0.000 0.287 8 I C 0.319 176.506 176.117 0.117 0.000 1.054 8 I CA -0.443 60.897 61.300 0.067 0.000 1.218 8 I CB 0.069 37.934 38.000 -0.225 0.000 1.398 8 I HN 0.661 nan 8.210 nan 0.000 0.475 9 G N 5.625 114.529 108.800 0.173 0.000 2.885 9 G HA2 -0.129 3.832 3.960 0.000 0.000 0.685 9 G HA3 -0.129 3.832 3.960 0.000 0.000 0.685 9 G C -1.027 174.009 174.900 0.227 0.000 1.216 9 G CA -0.855 44.336 45.100 0.152 0.000 0.790 9 G HN 0.350 nan 8.290 nan 0.000 0.631 10 F N 2.988 122.936 119.950 -0.003 0.000 2.818 10 F HA 0.563 5.090 4.527 0.000 0.000 0.369 10 F C 1.091 176.879 175.800 -0.019 0.000 1.327 10 F CA 0.064 58.047 58.000 -0.030 0.000 1.211 10 F CB 0.197 39.190 39.000 -0.012 0.000 1.036 10 F HN 0.828 nan 8.300 nan 0.000 0.510 11 G N 0.805 109.570 108.800 -0.059 0.000 2.508 11 G HA2 0.131 4.091 3.960 0.000 0.000 0.278 11 G HA3 0.131 4.091 3.960 0.000 0.000 0.278 11 G C 0.909 175.713 174.900 -0.160 0.000 1.389 11 G CA -0.366 44.688 45.100 -0.076 0.000 1.050 11 G HN 0.063 nan 8.290 nan 0.000 0.522 12 K N -0.053 120.306 120.400 -0.068 0.000 2.063 12 K HA -0.142 4.178 4.320 0.000 0.000 0.208 12 K C 2.933 179.526 176.600 -0.011 0.000 1.048 12 K CA 1.694 57.942 56.287 -0.066 0.000 0.928 12 K CB -0.896 31.606 32.500 0.004 0.000 0.713 12 K HN 0.513 nan 8.250 nan 0.000 0.442 13 S N 0.400 116.185 115.700 0.141 0.000 2.370 13 S HA -0.153 4.317 4.470 0.000 0.000 0.226 13 S C 2.169 176.951 174.600 0.303 0.000 1.033 13 S CA 1.865 60.281 58.200 0.359 0.000 1.011 13 S CB -0.867 62.558 63.200 0.376 0.000 0.852 13 S HN 0.229 nan 8.310 nan 0.000 0.457 14 T N 2.725 117.337 114.554 0.097 0.000 2.643 14 T HA -0.094 4.256 4.350 0.000 0.000 0.264 14 T C 2.294 176.904 174.700 -0.150 0.000 1.045 14 T CA 2.237 64.317 62.100 -0.033 0.000 1.155 14 T CB -1.178 67.579 68.868 -0.185 0.000 0.863 14 T HN 0.861 nan 8.240 nan 0.000 0.420 15 T N 0.148 114.511 114.554 -0.319 0.000 3.007 15 T HA 0.018 4.368 4.350 0.000 0.000 0.270 15 T C 1.845 176.469 174.700 -0.126 0.000 1.107 15 T CA 0.813 62.748 62.100 -0.274 0.000 1.118 15 T CB 0.035 68.659 68.868 -0.406 0.000 0.889 15 T HN 0.318 nan 8.240 nan 0.000 0.506 16 R N -0.898 119.511 120.500 -0.153 0.000 2.140 16 R HA 0.182 4.522 4.340 0.000 0.000 0.200 16 R C 1.237 177.434 176.300 -0.172 0.000 1.069 16 R CA 0.144 56.088 56.100 -0.260 0.000 1.088 16 R CB 0.211 30.184 30.300 -0.546 0.000 1.012 16 R HN 0.424 nan 8.270 nan 0.000 0.500 17 Y N -0.518 119.926 120.300 0.240 0.000 2.462 17 Y HA 0.246 4.796 4.550 0.000 0.000 0.261 17 Y C 1.644 177.655 175.900 0.184 0.000 1.146 17 Y CA 0.216 58.492 58.100 0.293 0.000 1.283 17 Y CB 0.289 38.853 38.460 0.174 0.000 1.090 17 Y HN 0.153 nan 8.280 nan 0.000 0.526 18 H N -2.404 116.891 119.070 0.374 0.000 2.269 18 H HA 0.097 4.653 4.556 0.000 0.000 0.216 18 H C 1.741 177.154 175.328 0.141 0.000 0.985 18 H CA 0.206 56.442 56.048 0.314 0.000 1.274 18 H CB -0.377 29.571 29.762 0.310 0.000 1.283 18 H HN 0.052 nan 8.280 nan 0.000 0.491 19 L N 1.615 122.872 121.223 0.057 0.000 2.064 19 L HA -0.137 4.203 4.340 0.000 0.000 0.216 19 L C -0.741 176.136 176.870 0.011 0.000 1.077 19 L CA 1.944 56.757 54.840 -0.045 0.000 0.766 19 L CB -1.618 40.404 42.059 -0.062 0.000 0.890 19 L HN 0.234 nan 8.230 nan 0.000 0.435 20 P HA -0.176 nan 4.420 nan 0.000 0.216 20 P C 1.276 178.417 177.300 -0.265 0.000 1.150 20 P CA 1.474 64.461 63.100 -0.187 0.000 0.837 20 P CB -0.056 31.457 31.700 -0.311 0.000 0.786 21 Y N -1.656 118.643 120.300 -0.001 0.000 2.314 21 Y HA -0.076 4.475 4.550 0.000 0.000 0.294 21 Y C 2.308 178.143 175.900 -0.108 0.000 1.119 21 Y CA 0.656 58.746 58.100 -0.017 0.000 1.179 21 Y CB -1.222 37.294 38.460 0.094 0.000 1.025 21 Y HN -0.262 nan 8.280 nan 0.000 0.541 22 V N 0.086 119.960 119.914 -0.066 0.000 2.379 22 V HA -0.235 3.885 4.120 0.000 0.000 0.245 22 V C 2.034 178.119 176.094 -0.014 0.000 1.044 22 V CA 1.376 63.550 62.300 -0.210 0.000 1.036 22 V CB -0.659 30.970 31.823 -0.324 0.000 0.664 22 V HN 0.368 nan 8.190 nan 0.000 0.453 23 L N 0.639 121.873 121.223 0.018 0.000 2.633 23 L HA -0.045 4.295 4.340 0.000 0.000 0.235 23 L C 1.937 178.814 176.870 0.012 0.000 1.163 23 L CA 0.807 55.682 54.840 0.059 0.000 0.859 23 L CB -0.543 41.569 42.059 0.089 0.000 0.973 23 L HN 0.399 nan 8.230 nan 0.000 0.451 24 N N 0.744 119.440 118.700 -0.008 0.000 2.280 24 N HA 0.048 4.788 4.740 0.000 0.000 0.192 24 N C 0.384 175.904 175.510 0.016 0.000 1.109 24 N CA 0.157 53.192 53.050 -0.025 0.000 0.855 24 N CB 0.502 38.948 38.487 -0.068 0.000 0.974 24 N HN 0.321 nan 8.380 nan 0.000 0.482 25 R N 0.560 121.096 120.500 0.060 0.000 2.881 25 R HA 0.251 4.591 4.340 0.000 0.000 0.331 25 R C 0.825 177.202 176.300 0.128 0.000 1.207 25 R CA -0.413 55.751 56.100 0.105 0.000 1.265 25 R CB 0.682 31.105 30.300 0.205 0.000 1.351 25 R HN -0.170 nan 8.270 nan 0.000 0.613 26 K N 0.965 121.406 120.400 0.069 0.000 2.211 26 K HA -0.164 4.156 4.320 0.000 0.000 0.204 26 K C 0.787 177.413 176.600 0.043 0.000 1.047 26 K CA 1.689 58.013 56.287 0.062 0.000 0.935 26 K CB 0.126 32.625 32.500 -0.002 0.000 0.728 26 K HN 0.468 nan 8.250 nan 0.000 0.452 27 D N -1.041 119.363 120.400 0.007 0.000 2.349 27 D HA -0.043 4.597 4.640 0.000 0.000 0.224 27 D C 1.457 177.707 176.300 -0.084 0.000 1.029 27 D CA 0.405 54.385 54.000 -0.033 0.000 0.879 27 D CB 0.399 41.173 40.800 -0.044 0.000 0.906 27 D HN -0.052 nan 8.370 nan 0.000 0.528 28 S N -2.143 113.507 115.700 -0.083 0.000 2.663 28 S HA 0.267 4.737 4.470 0.000 0.000 0.247 28 S C -0.832 173.577 174.600 -0.320 0.000 1.074 28 S CA -0.586 57.433 58.200 -0.303 0.000 0.955 28 S CB 0.196 63.129 63.200 -0.445 0.000 0.901 28 S HN 0.286 nan 8.310 nan 0.000 0.505 29 W N 1.222 122.561 121.300 0.064 0.000 2.950 29 W HA 0.582 5.242 4.660 0.000 0.000 0.340 29 W C -0.496 176.125 176.519 0.170 0.000 1.139 29 W CA -0.694 56.729 57.345 0.131 0.000 1.188 29 W CB 0.988 30.511 29.460 0.105 0.000 1.426 29 W HN 0.129 nan 8.180 nan 0.000 0.531 30 H N 1.288 120.567 119.070 0.348 0.000 2.924 30 H HA 0.409 4.965 4.556 0.000 0.000 0.333 30 H C -1.412 174.071 175.328 0.259 0.000 0.979 30 H CA -0.585 55.607 56.048 0.239 0.000 1.326 30 H CB 1.662 31.506 29.762 0.138 0.000 1.600 30 H HN 0.250 nan 8.280 nan 0.000 0.520 31 V N 6.118 125.928 119.914 -0.173 0.000 2.352 31 V HA 0.082 4.202 4.120 0.000 0.000 0.253 31 V C 1.301 177.087 176.094 -0.513 0.000 1.083 31 V CA 0.706 62.917 62.300 -0.149 0.000 0.993 31 V CB -0.071 31.744 31.823 -0.012 0.000 1.111 31 V HN 0.886 nan 8.190 nan 0.000 0.490 32 A N 4.040 126.614 122.820 -0.410 0.000 1.898 32 A HA 0.084 4.405 4.320 0.000 0.000 0.214 32 A C 0.962 178.226 177.584 -0.532 0.000 1.183 32 A CA 0.971 52.738 52.037 -0.450 0.000 0.622 32 A CB -0.002 18.853 19.000 -0.241 0.000 0.824 32 A HN 0.743 nan 8.150 nan 0.000 0.444 33 H N -2.140 116.894 119.070 -0.060 0.000 2.928 33 H HA 0.639 5.195 4.556 0.000 0.000 0.371 33 H C -1.500 173.783 175.328 -0.076 0.000 1.186 33 H CA -0.760 55.272 56.048 -0.028 0.000 1.134 33 H CB 1.659 31.450 29.762 0.049 0.000 1.824 33 H HN 0.151 nan 8.280 nan 0.000 0.554 34 I N 2.730 123.295 120.570 -0.009 0.000 2.531 34 I HA 0.047 4.217 4.170 0.000 0.000 0.283 34 I C -0.905 175.247 176.117 0.058 0.000 1.083 34 I CA -0.544 60.714 61.300 -0.070 0.000 1.071 34 I CB 1.596 39.285 38.000 -0.519 0.000 1.210 34 I HN 0.267 nan 8.210 nan 0.000 0.450 35 F N 8.240 128.191 119.950 0.003 0.000 2.375 35 F HA 0.770 5.297 4.527 0.000 0.000 0.333 35 F C 0.072 175.891 175.800 0.031 0.000 1.104 35 F CA 0.123 58.121 58.000 -0.004 0.000 1.149 35 F CB 0.609 39.569 39.000 -0.067 0.000 1.190 35 F HN 0.586 nan 8.300 nan 0.000 0.533 36 R N 3.873 123.754 120.500 -1.032 0.000 3.110 36 R HA 0.272 4.612 4.340 0.000 0.000 0.287 36 R C -0.929 175.014 176.300 -0.595 0.000 0.969 36 R CA -0.825 54.852 56.100 -0.705 0.000 0.828 36 R CB 0.173 30.372 30.300 -0.169 0.000 1.354 36 R HN 0.555 nan 8.270 nan 0.000 0.524 37 R N 0.266 120.576 120.500 -0.318 0.000 1.730 37 R HA 0.365 4.705 4.340 0.000 0.000 0.132 37 R C 0.169 176.457 176.300 -0.020 0.000 2.109 37 R CA -0.129 55.869 56.100 -0.171 0.000 1.772 37 R CB -1.056 29.155 30.300 -0.148 0.000 1.311 37 R HN 0.733 nan 8.270 nan 0.000 0.482 38 H N 0.176 119.203 119.070 -0.072 0.000 3.025 38 H HA 0.096 4.652 4.556 0.000 0.000 0.365 38 H C 0.580 175.871 175.328 -0.060 0.000 1.204 38 H CA 0.066 56.082 56.048 -0.053 0.000 1.406 38 H CB 0.635 30.381 29.762 -0.026 0.000 1.355 38 H HN 0.649 nan 8.280 nan 0.000 0.610 39 A N 1.648 124.476 122.820 0.012 0.000 3.623 39 A HA 0.553 4.873 4.320 0.000 0.000 0.157 39 A C -0.388 177.194 177.584 -0.004 0.000 1.850 39 A CA -0.102 51.899 52.037 -0.060 0.000 1.186 39 A CB 0.585 19.495 19.000 -0.150 0.000 1.824 39 A HN 0.599 nan 8.150 nan 0.000 0.710 40 K N -1.267 119.111 120.400 -0.037 0.000 2.663 40 K HA 0.230 4.550 4.320 0.000 0.000 0.267 40 K C -2.881 173.714 176.600 -0.008 0.000 1.004 40 K CA -0.496 55.796 56.287 0.009 0.000 0.947 40 K CB 1.367 33.923 32.500 0.094 0.000 1.372 40 K HN 0.173 nan 8.250 nan 0.000 0.411 41 P HA -0.107 nan 4.420 nan 0.000 0.240 41 P C -0.096 177.219 177.300 0.026 0.000 1.186 41 P CA 0.843 63.934 63.100 -0.014 0.000 0.755 41 P CB 0.335 32.025 31.700 -0.016 0.000 0.870 42 E N -0.083 120.162 120.200 0.075 0.000 2.465 42 E HA 0.020 4.371 4.350 0.000 0.000 0.195 42 E C 1.371 178.166 176.600 0.325 0.000 1.028 42 E CA -0.042 56.461 56.400 0.172 0.000 0.899 42 E CB 0.176 29.963 29.700 0.145 0.000 1.032 42 E HN 0.268 nan 8.360 nan 0.000 0.468 43 E N -0.299 119.972 120.200 0.118 0.000 2.251 43 E HA -0.056 4.295 4.350 0.000 0.000 0.194 43 E C 1.304 177.891 176.600 -0.021 0.000 0.964 43 E CA 0.116 56.467 56.400 -0.082 0.000 0.868 43 E CB 0.311 29.651 29.700 -0.598 0.000 0.828 43 E HN 0.080 nan 8.360 nan 0.000 0.481 44 Q N 0.748 120.532 119.800 -0.026 0.000 2.561 44 Q HA 0.018 4.358 4.340 0.000 0.000 0.217 44 Q C 0.106 176.115 176.000 0.014 0.000 0.980 44 Q CA 0.372 56.163 55.803 -0.019 0.000 0.927 44 Q CB -0.203 28.519 28.738 -0.027 0.000 0.980 44 Q HN 0.135 nan 8.270 nan 0.000 0.525 45 A N 0.700 123.549 122.820 0.049 0.000 2.425 45 A HA 0.241 4.561 4.320 0.000 0.000 0.249 45 A C -1.487 176.070 177.584 -0.045 0.000 1.084 45 A CA -1.110 50.909 52.037 -0.031 0.000 0.781 45 A CB 0.184 19.104 19.000 -0.133 0.000 1.019 45 A HN 0.072 nan 8.150 nan 0.000 0.490 46 P HA -0.174 nan 4.420 nan 0.000 0.217 46 P C 1.423 178.707 177.300 -0.028 0.000 1.150 46 P CA 1.485 64.571 63.100 -0.022 0.000 0.832 46 P CB -0.225 31.459 31.700 -0.027 0.000 0.787 47 I N -4.863 115.605 120.570 -0.171 0.000 2.502 47 I HA -0.228 3.942 4.170 0.000 0.000 0.258 47 I C 0.915 177.009 176.117 -0.039 0.000 1.172 47 I CA 1.851 63.040 61.300 -0.184 0.000 1.430 47 I CB -0.995 36.760 38.000 -0.408 0.000 1.086 47 I HN -0.050 nan 8.210 nan 0.000 0.440 48 Y N 0.439 120.813 120.300 0.123 0.000 2.507 48 Y HA 0.295 4.845 4.550 0.000 0.000 0.254 48 Y C 2.533 178.433 175.900 0.001 0.000 1.171 48 Y CA -0.215 57.903 58.100 0.031 0.000 1.238 48 Y CB -0.591 38.014 38.460 0.242 0.000 1.148 48 Y HN 0.141 nan 8.280 nan 0.000 0.525 49 S N 0.556 116.373 115.700 0.195 0.000 2.402 49 S HA -0.227 4.243 4.470 0.000 0.000 0.233 49 S C 1.984 176.676 174.600 0.153 0.000 1.030 49 S CA 2.069 60.369 58.200 0.166 0.000 1.003 49 S CB -0.361 62.926 63.200 0.145 0.000 0.813 49 S HN 0.723 nan 8.310 nan 0.000 0.477 50 H N -0.283 118.852 119.070 0.109 0.000 2.551 50 H HA 0.298 4.854 4.556 0.000 0.000 0.266 50 H C 0.597 175.961 175.328 0.060 0.000 0.977 50 H CA -0.038 56.071 56.048 0.102 0.000 1.163 50 H CB -0.619 29.221 29.762 0.130 0.000 1.381 50 H HN 0.409 nan 8.280 nan 0.000 0.581 51 I N 2.431 122.753 120.570 -0.413 0.000 2.472 51 I HA 0.040 4.210 4.170 0.000 0.000 0.290 51 I C 0.619 176.554 176.117 -0.302 0.000 1.016 51 I CA -0.631 60.385 61.300 -0.474 0.000 1.348 51 I CB 1.208 38.716 38.000 -0.819 0.000 1.417 51 I HN 0.194 nan 8.210 nan 0.000 0.521 52 H N 7.189 126.052 119.070 -0.345 0.000 2.872 52 H HA 0.285 4.841 4.556 0.000 0.000 0.273 52 H C -1.211 174.012 175.328 -0.174 0.000 1.205 52 H CA -0.606 55.353 56.048 -0.149 0.000 1.342 52 H CB 0.168 29.887 29.762 -0.070 0.000 1.469 52 H HN 0.325 nan 8.280 nan 0.000 0.487 53 F N 2.896 122.604 119.950 -0.402 0.000 2.443 53 F HA 0.198 4.725 4.527 0.000 0.000 0.353 53 F C 1.219 176.773 175.800 -0.410 0.000 1.101 53 F CA 0.288 58.069 58.000 -0.365 0.000 1.226 53 F CB 1.512 40.272 39.000 -0.401 0.000 1.140 53 F HN 0.361 nan 8.300 nan 0.000 0.557 54 T N 0.743 115.284 114.554 -0.021 0.000 2.900 54 T HA 0.308 4.658 4.350 0.000 0.000 0.303 54 T C -0.021 174.725 174.700 0.076 0.000 1.142 54 T CA -0.538 61.587 62.100 0.042 0.000 1.007 54 T CB 1.721 70.737 68.868 0.247 0.000 1.156 54 T HN 0.456 nan 8.240 nan 0.000 0.490 55 S N 1.760 117.509 115.700 0.083 0.000 2.575 55 S HA 0.290 4.760 4.470 0.000 0.000 0.237 55 S C -0.525 174.269 174.600 0.323 0.000 0.975 55 S CA -0.329 57.896 58.200 0.040 0.000 0.960 55 S CB -0.244 62.953 63.200 -0.006 0.000 0.822 55 S HN 0.704 nan 8.310 nan 0.000 0.472 56 D N 0.922 121.562 120.400 0.400 0.000 2.421 56 D HA 0.190 4.830 4.640 0.000 0.000 0.254 56 D C 0.532 176.910 176.300 0.131 0.000 1.238 56 D CA -0.437 53.738 54.000 0.292 0.000 0.919 56 D CB 0.742 41.628 40.800 0.143 0.000 1.152 56 D HN 0.103 nan 8.370 nan 0.000 0.552 57 L N 2.975 124.063 121.223 -0.225 0.000 2.549 57 L HA -0.015 4.325 4.340 0.000 0.000 0.230 57 L C 1.109 177.806 176.870 -0.288 0.000 1.162 57 L CA 1.087 55.555 54.840 -0.620 0.000 0.834 57 L CB 0.032 41.405 42.059 -1.144 0.000 0.947 57 L HN 0.421 nan 8.230 nan 0.000 0.452 58 D N 0.040 120.350 120.400 -0.150 0.000 2.084 58 D HA -0.207 4.433 4.640 0.000 0.000 0.196 58 D C 1.977 178.207 176.300 -0.117 0.000 0.985 58 D CA 1.506 55.443 54.000 -0.104 0.000 0.826 58 D CB 0.121 40.892 40.800 -0.048 0.000 0.978 58 D HN 0.453 nan 8.370 nan 0.000 0.456 59 E N -0.311 119.823 120.200 -0.110 0.000 2.204 59 E HA -0.124 4.226 4.350 0.000 0.000 0.195 59 E C 2.182 178.585 176.600 -0.329 0.000 0.990 59 E CA 0.594 56.898 56.400 -0.161 0.000 0.821 59 E CB 0.160 29.798 29.700 -0.104 0.000 0.750 59 E HN 0.180 nan 8.360 nan 0.000 0.477 60 V N 1.461 121.158 119.914 -0.362 0.000 2.283 60 V HA -0.212 3.908 4.120 0.000 0.000 0.243 60 V C 2.250 178.210 176.094 -0.223 0.000 1.039 60 V CA 1.390 63.431 62.300 -0.431 0.000 1.016 60 V CB -0.420 31.234 31.823 -0.281 0.000 0.650 60 V HN 0.265 nan 8.190 nan 0.000 0.449 61 L N 0.508 121.625 121.223 -0.176 0.000 2.275 61 L HA -0.054 4.286 4.340 0.000 0.000 0.215 61 L C 1.765 178.585 176.870 -0.084 0.000 1.119 61 L CA 0.985 55.755 54.840 -0.116 0.000 0.790 61 L CB -0.584 41.404 42.059 -0.117 0.000 0.919 61 L HN 0.422 nan 8.230 nan 0.000 0.443 62 N N -0.551 118.094 118.700 -0.091 0.000 2.383 62 N HA -0.034 4.706 4.740 0.000 0.000 0.192 62 N C 0.185 175.670 175.510 -0.042 0.000 1.141 62 N CA 0.310 53.324 53.050 -0.060 0.000 0.851 62 N CB -0.025 38.428 38.487 -0.057 0.000 0.976 62 N HN 0.191 nan 8.380 nan 0.000 0.465 63 D N 1.392 121.769 120.400 -0.040 0.000 2.365 63 D HA 0.146 4.786 4.640 0.000 0.000 0.237 63 D C -1.660 174.653 176.300 0.022 0.000 1.190 63 D CA -1.999 52.008 54.000 0.013 0.000 0.867 63 D CB 1.678 42.528 40.800 0.083 0.000 1.050 63 D HN -0.014 nan 8.370 nan 0.000 0.491 64 P HA -0.081 nan 4.420 nan 0.000 0.221 64 P C 0.547 177.861 177.300 0.022 0.000 1.145 64 P CA 0.772 63.879 63.100 0.012 0.000 0.795 64 P CB 0.405 32.109 31.700 0.006 0.000 0.775 65 D N -1.094 119.330 120.400 0.040 0.000 2.234 65 D HA -0.022 4.618 4.640 0.000 0.000 0.205 65 D C 0.560 176.899 176.300 0.066 0.000 0.962 65 D CA 0.562 54.590 54.000 0.048 0.000 0.855 65 D CB -0.154 40.681 40.800 0.058 0.000 0.951 65 D HN 0.041 nan 8.370 nan 0.000 0.500 66 V N 2.680 122.644 119.914 0.084 0.000 2.479 66 V HA -0.017 4.103 4.120 0.000 0.000 0.281 66 V C 1.336 177.471 176.094 0.067 0.000 1.031 66 V CA 0.354 62.712 62.300 0.098 0.000 1.038 66 V CB 1.301 33.191 31.823 0.111 0.000 0.981 66 V HN -0.015 nan 8.190 nan 0.000 0.478 67 K N 3.709 124.160 120.400 0.084 0.000 2.367 67 K HA 0.324 4.644 4.320 0.000 0.000 0.195 67 K C -0.189 176.469 176.600 0.097 0.000 1.060 67 K CA 0.149 56.475 56.287 0.066 0.000 1.022 67 K CB 0.602 33.123 32.500 0.036 0.000 0.894 67 K HN 0.492 nan 8.250 nan 0.000 0.540 68 L N 0.611 121.918 121.223 0.139 0.000 2.438 68 L HA 0.389 4.729 4.340 0.000 0.000 0.270 68 L C -1.459 175.414 176.870 0.005 0.000 0.972 68 L CA -0.738 54.171 54.840 0.115 0.000 0.831 68 L CB 2.242 44.460 42.059 0.265 0.000 1.273 68 L HN -0.282 nan 8.230 nan 0.000 0.405 69 V N 5.421 125.298 119.914 -0.062 0.000 2.459 69 V HA 0.581 4.701 4.120 0.000 0.000 0.295 69 V C -0.532 175.429 176.094 -0.222 0.000 1.029 69 V CA -0.649 61.567 62.300 -0.140 0.000 0.874 69 V CB 1.923 33.678 31.823 -0.113 0.000 0.985 69 V HN 0.521 nan 8.190 nan 0.000 0.438 70 V N 5.601 125.292 119.914 -0.370 0.000 2.357 70 V HA 0.356 4.476 4.120 0.000 0.000 0.284 70 V C -0.130 175.784 176.094 -0.299 0.000 1.018 70 V CA -0.621 61.418 62.300 -0.436 0.000 0.841 70 V CB 1.821 33.129 31.823 -0.860 0.000 0.991 70 V HN 0.616 nan 8.190 nan 0.000 0.437 71 V N 4.428 124.197 119.914 -0.242 0.000 2.353 71 V HA 0.152 4.272 4.120 0.000 0.000 0.264 71 V C 0.515 176.493 176.094 -0.193 0.000 1.049 71 V CA -0.159 62.018 62.300 -0.205 0.000 0.896 71 V CB 0.743 32.425 31.823 -0.235 0.000 1.025 71 V HN 1.070 nan 8.190 nan 0.000 0.475 72 C N 3.189 122.468 119.300 -0.034 0.000 2.976 72 C HA 0.250 4.710 4.460 0.000 0.000 0.274 72 C C 1.540 176.656 174.990 0.211 0.000 1.487 72 C CA -0.241 58.825 59.018 0.081 0.000 1.789 72 C CB -1.115 26.670 27.740 0.076 0.000 2.771 72 C HN 0.936 nan 8.230 nan 0.000 0.551 73 T N -2.186 112.539 114.554 0.286 0.000 2.833 73 T HA 0.211 4.561 4.350 0.000 0.000 0.292 73 T C 0.231 175.173 174.700 0.403 0.000 1.031 73 T CA -0.110 62.196 62.100 0.344 0.000 0.937 73 T CB 0.254 69.363 68.868 0.403 0.000 1.256 73 T HN 0.451 nan 8.240 nan 0.000 0.551 74 H N -0.089 119.100 119.070 0.197 0.000 2.948 74 H HA 0.221 4.777 4.556 0.000 0.000 0.351 74 H C 1.582 176.796 175.328 -0.189 0.000 1.079 74 H CA 0.383 56.457 56.048 0.043 0.000 1.407 74 H CB 0.735 30.518 29.762 0.036 0.000 1.373 74 H HN 0.798 nan 8.280 nan 0.000 0.605 75 A N 4.391 126.994 122.820 -0.362 0.000 1.903 75 A HA -0.236 4.085 4.320 0.000 0.000 0.219 75 A C 2.040 179.523 177.584 -0.167 0.000 1.191 75 A CA 1.918 53.625 52.037 -0.551 0.000 0.638 75 A CB -0.369 18.436 19.000 -0.324 0.000 0.823 75 A HN 0.859 nan 8.150 nan 0.000 0.451 76 D N -0.094 120.424 120.400 0.195 0.000 2.271 76 D HA -0.120 4.520 4.640 0.000 0.000 0.207 76 D C 2.031 178.337 176.300 0.010 0.000 0.983 76 D CA 1.689 55.705 54.000 0.026 0.000 0.878 76 D CB -0.199 40.543 40.800 -0.097 0.000 0.920 76 D HN 0.649 nan 8.370 nan 0.000 0.479 77 S N -1.448 114.295 115.700 0.072 0.000 2.540 77 S HA 0.034 4.504 4.470 0.000 0.000 0.218 77 S C 1.433 176.153 174.600 0.199 0.000 0.977 77 S CA -0.278 57.940 58.200 0.031 0.000 0.918 77 S CB -0.328 62.923 63.200 0.084 0.000 0.806 77 S HN 0.379 nan 8.310 nan 0.000 0.496 78 H N -0.053 119.088 119.070 0.120 0.000 2.353 78 H HA -0.050 4.506 4.556 0.000 0.000 0.300 78 H C 1.794 177.128 175.328 0.009 0.000 1.090 78 H CA 1.597 57.702 56.048 0.096 0.000 1.327 78 H CB -0.165 29.636 29.762 0.065 0.000 1.383 78 H HN 0.514 nan 8.280 nan 0.000 0.508 79 F N 2.047 121.997 119.950 0.001 0.000 2.075 79 F HA -0.190 4.337 4.527 0.000 0.000 0.297 79 F C 2.494 178.226 175.800 -0.114 0.000 1.113 79 F CA 1.625 59.559 58.000 -0.111 0.000 1.218 79 F CB -0.165 38.767 39.000 -0.112 0.000 0.984 79 F HN -0.039 nan 8.300 nan 0.000 0.472 80 E N -0.485 119.609 120.200 -0.177 0.000 2.077 80 E HA -0.213 4.137 4.350 0.000 0.000 0.193 80 E C 2.128 178.565 176.600 -0.271 0.000 0.989 80 E CA 1.674 57.891 56.400 -0.305 0.000 0.800 80 E CB -0.696 28.860 29.700 -0.239 0.000 0.746 80 E HN 0.525 nan 8.360 nan 0.000 0.452 81 Y N -0.034 120.180 120.300 -0.143 0.000 2.200 81 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 81 Y C 2.257 178.031 175.900 -0.210 0.000 1.137 81 Y CA 0.967 58.979 58.100 -0.146 0.000 1.163 81 Y CB -1.059 37.357 38.460 -0.074 0.000 0.988 81 Y HN 0.124 nan 8.280 nan 0.000 0.518 82 A N 0.000 122.757 122.820 -0.106 0.000 1.877 82 A HA -0.247 4.074 4.320 0.000 0.000 0.216 82 A C 2.310 179.730 177.584 -0.273 0.000 1.186 82 A CA 2.031 53.936 52.037 -0.221 0.000 0.620 82 A CB -0.671 18.125 19.000 -0.340 0.000 0.822 82 A HN 0.414 nan 8.150 nan 0.000 0.443 83 K N -0.513 119.636 120.400 -0.417 0.000 2.026 83 K HA -0.146 4.174 4.320 0.000 0.000 0.208 83 K C 2.311 178.778 176.600 -0.221 0.000 1.048 83 K CA 1.428 57.483 56.287 -0.387 0.000 0.929 83 K CB -0.195 31.959 32.500 -0.578 0.000 0.713 83 K HN 0.420 nan 8.250 nan 0.000 0.439 84 R N -0.050 120.341 120.500 -0.183 0.000 2.105 84 R HA -0.138 4.202 4.340 0.000 0.000 0.239 84 R C 2.368 178.611 176.300 -0.096 0.000 1.135 84 R CA 1.356 57.387 56.100 -0.114 0.000 0.967 84 R CB -0.384 29.871 30.300 -0.076 0.000 0.861 84 R HN 0.272 nan 8.270 nan 0.000 0.442 85 A N 1.026 123.789 122.820 -0.096 0.000 1.933 85 A HA -0.115 4.205 4.320 0.000 0.000 0.218 85 A C 2.147 179.686 177.584 -0.076 0.000 1.175 85 A CA 1.116 53.100 52.037 -0.087 0.000 0.628 85 A CB -0.423 18.523 19.000 -0.091 0.000 0.814 85 A HN 0.182 nan 8.150 nan 0.000 0.444 86 L N -0.784 120.386 121.223 -0.088 0.000 2.093 86 L HA -0.154 4.186 4.340 0.000 0.000 0.208 86 L C 2.408 179.245 176.870 -0.054 0.000 1.085 86 L CA 1.370 56.171 54.840 -0.065 0.000 0.755 86 L CB -0.513 41.500 42.059 -0.077 0.000 0.904 86 L HN 0.452 nan 8.230 nan 0.000 0.435 87 E N 0.126 120.286 120.200 -0.067 0.000 2.338 87 E HA -0.130 4.220 4.350 0.000 0.000 0.197 87 E C 1.922 178.495 176.600 -0.045 0.000 1.007 87 E CA 0.808 57.176 56.400 -0.053 0.000 0.849 87 E CB -0.030 29.633 29.700 -0.062 0.000 0.774 87 E HN 0.469 nan 8.360 nan 0.000 0.506 88 A N 0.340 123.130 122.820 -0.050 0.000 2.251 88 A HA 0.307 4.627 4.320 0.000 0.000 0.209 88 A C 1.597 179.162 177.584 -0.032 0.000 1.187 88 A CA 0.611 52.622 52.037 -0.044 0.000 0.823 88 A CB -0.066 18.900 19.000 -0.056 0.000 0.846 88 A HN 0.275 nan 8.150 nan 0.000 0.486 89 G N -0.345 108.437 108.800 -0.028 0.000 2.149 89 G HA2 -0.185 3.775 3.960 0.000 0.000 0.235 89 G HA3 -0.185 3.775 3.960 0.000 0.000 0.235 89 G C -0.222 174.671 174.900 -0.011 0.000 1.018 89 G CA 0.268 45.358 45.100 -0.017 0.000 0.728 89 G HN 0.357 nan 8.290 nan 0.000 0.508 90 K N 0.519 120.909 120.400 -0.017 0.000 2.207 90 K HA 0.421 4.741 4.320 0.000 0.000 0.255 90 K C 0.300 176.899 176.600 -0.001 0.000 0.941 90 K CA -1.020 55.263 56.287 -0.008 0.000 0.825 90 K CB 0.966 33.454 32.500 -0.019 0.000 1.119 90 K HN 0.186 nan 8.250 nan 0.000 0.430 91 N N 0.708 119.421 118.700 0.021 0.000 2.482 91 N HA 0.207 4.948 4.740 0.000 0.000 0.260 91 N C -0.495 175.026 175.510 0.019 0.000 1.236 91 N CA -0.097 52.976 53.050 0.038 0.000 0.938 91 N CB 0.950 39.478 38.487 0.070 0.000 1.128 91 N HN 0.121 nan 8.380 nan 0.000 0.448 92 V N 1.854 121.782 119.914 0.023 0.000 2.760 92 V HA 0.344 4.465 4.120 0.000 0.000 0.309 92 V C -0.607 175.502 176.094 0.025 0.000 1.077 92 V CA -0.864 61.429 62.300 -0.012 0.000 0.910 92 V CB 2.090 33.880 31.823 -0.054 0.000 1.008 92 V HN 0.407 nan 8.190 nan 0.000 0.424 93 L N 5.840 127.047 121.223 -0.028 0.000 2.325 93 L HA 0.781 5.121 4.340 0.000 0.000 0.281 93 L C -0.702 176.153 176.870 -0.025 0.000 1.004 93 L CA -0.080 54.767 54.840 0.011 0.000 0.823 93 L CB 1.699 43.705 42.059 -0.090 0.000 1.236 93 L HN 0.475 nan 8.230 nan 0.000 0.415 94 V N 4.697 124.662 119.914 0.085 0.000 2.448 94 V HA 0.457 4.577 4.120 0.000 0.000 0.295 94 V C 0.210 176.361 176.094 0.095 0.000 1.025 94 V CA -0.878 61.408 62.300 -0.024 0.000 0.859 94 V CB 1.374 33.151 31.823 -0.075 0.000 0.988 94 V HN 0.720 nan 8.190 nan 0.000 0.431 95 E N 2.166 122.355 120.200 -0.018 0.000 2.392 95 E HA 0.205 4.555 4.350 0.000 0.000 0.259 95 E C -0.490 176.288 176.600 0.296 0.000 1.108 95 E CA -0.702 55.828 56.400 0.217 0.000 0.916 95 E CB 0.730 30.576 29.700 0.243 0.000 0.989 95 E HN 0.418 nan 8.360 nan 0.000 0.432 96 K N 2.312 122.892 120.400 0.299 0.000 2.489 96 K HA 0.083 4.403 4.320 0.000 0.000 0.278 96 K C -2.346 174.427 176.600 0.288 0.000 1.000 96 K CA -0.748 55.673 56.287 0.224 0.000 1.012 96 K CB -0.293 32.233 32.500 0.045 0.000 0.903 96 K HN 0.185 nan 8.250 nan 0.000 0.485 97 P HA 0.131 nan 4.420 nan 0.000 0.281 97 P C 0.023 177.544 177.300 0.369 0.000 1.249 97 P CA -0.567 62.664 63.100 0.219 0.000 0.810 97 P CB 0.475 32.242 31.700 0.112 0.000 1.008 98 F N 1.085 121.111 119.950 0.126 0.000 2.113 98 F HA -0.040 4.487 4.527 0.000 0.000 0.297 98 F C 0.807 176.688 175.800 0.134 0.000 1.103 98 F CA 1.912 59.970 58.000 0.096 0.000 1.248 98 F CB -0.146 38.871 39.000 0.028 0.000 0.999 98 F HN 0.355 nan 8.300 nan 0.000 0.475 99 T N -4.390 110.268 114.554 0.173 0.000 2.840 99 T HA 0.356 4.706 4.350 0.000 0.000 0.317 99 T C -2.157 172.576 174.700 0.055 0.000 1.401 99 T CA -1.353 60.788 62.100 0.069 0.000 1.028 99 T CB 1.428 70.316 68.868 0.034 0.000 1.317 99 T HN -0.294 nan 8.240 nan 0.000 0.495 100 P HA 0.050 nan 4.420 nan 0.000 0.216 100 P C 0.742 178.007 177.300 -0.058 0.000 1.153 100 P CA 1.274 64.324 63.100 -0.082 0.000 0.848 100 P CB -0.025 31.593 31.700 -0.138 0.000 0.787 101 T N -4.366 110.148 114.554 -0.068 0.000 2.930 101 T HA 0.351 4.701 4.350 0.000 0.000 0.290 101 T C 0.670 175.384 174.700 0.024 0.000 1.052 101 T CA -0.870 61.214 62.100 -0.028 0.000 1.017 101 T CB 1.165 69.984 68.868 -0.081 0.000 1.137 101 T HN -0.180 nan 8.240 nan 0.000 0.511 102 L N 1.665 122.919 121.223 0.051 0.000 2.046 102 L HA 0.158 4.498 4.340 0.000 0.000 0.208 102 L C 2.703 179.618 176.870 0.074 0.000 1.077 102 L CA 2.480 57.369 54.840 0.081 0.000 0.747 102 L CB -1.411 40.689 42.059 0.068 0.000 0.896 102 L HN 0.932 nan 8.230 nan 0.000 0.432 103 A N -0.956 121.879 122.820 0.025 0.000 1.908 103 A HA -0.279 4.041 4.320 0.000 0.000 0.218 103 A C 2.213 179.804 177.584 0.011 0.000 1.181 103 A CA 1.966 54.013 52.037 0.016 0.000 0.627 103 A CB -0.653 18.334 19.000 -0.023 0.000 0.818 103 A HN 0.675 nan 8.150 nan 0.000 0.445 104 Q N -0.803 118.953 119.800 -0.072 0.000 2.170 104 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 104 Q C 2.375 178.436 176.000 0.102 0.000 0.976 104 Q CA 1.142 56.864 55.803 -0.135 0.000 0.858 104 Q CB -0.369 28.054 28.738 -0.525 0.000 0.907 104 Q HN 0.709 nan 8.270 nan 0.000 0.433 105 A N 1.519 124.429 122.820 0.151 0.000 1.902 105 A HA -0.214 4.106 4.320 0.000 0.000 0.217 105 A C 1.893 179.681 177.584 0.340 0.000 1.181 105 A CA 1.442 53.653 52.037 0.290 0.000 0.623 105 A CB -0.244 19.006 19.000 0.416 0.000 0.818 105 A HN 0.176 nan 8.150 nan 0.000 0.443 106 K N -0.545 120.040 120.400 0.308 0.000 2.057 106 K HA -0.170 4.150 4.320 0.000 0.000 0.207 106 K C 2.124 178.879 176.600 0.258 0.000 1.049 106 K CA 1.462 57.939 56.287 0.316 0.000 0.931 106 K CB -0.162 32.450 32.500 0.186 0.000 0.714 106 K HN 0.671 nan 8.250 nan 0.000 0.440 107 E N 0.757 121.074 120.200 0.194 0.000 2.038 107 E HA -0.232 4.118 4.350 0.000 0.000 0.195 107 E C 1.973 178.672 176.600 0.164 0.000 1.000 107 E CA 1.067 57.576 56.400 0.182 0.000 0.803 107 E CB 0.042 29.878 29.700 0.227 0.000 0.750 107 E HN 0.051 nan 8.360 nan 0.000 0.448 108 L N 0.070 121.378 121.223 0.142 0.000 2.042 108 L HA -0.157 4.183 4.340 0.000 0.000 0.210 108 L C 2.094 178.965 176.870 0.002 0.000 1.076 108 L CA 1.564 56.383 54.840 -0.035 0.000 0.749 108 L CB -0.655 41.265 42.059 -0.232 0.000 0.893 108 L HN 0.197 nan 8.230 nan 0.000 0.432 109 F N -0.826 119.228 119.950 0.174 0.000 2.234 109 F HA -0.113 4.414 4.527 0.000 0.000 0.299 109 F C 2.397 178.249 175.800 0.086 0.000 1.087 109 F CA 0.916 59.001 58.000 0.141 0.000 1.340 109 F CB -1.157 37.922 39.000 0.133 0.000 1.031 109 F HN 0.106 nan 8.300 nan 0.000 0.500 110 A N -0.090 122.885 122.820 0.258 0.000 1.877 110 A HA -0.157 4.163 4.320 0.000 0.000 0.216 110 A C 2.142 179.791 177.584 0.109 0.000 1.186 110 A CA 1.554 53.685 52.037 0.156 0.000 0.620 110 A CB -1.139 17.935 19.000 0.124 0.000 0.822 110 A HN 0.313 nan 8.150 nan 0.000 0.443 111 L N -0.054 121.219 121.223 0.084 0.000 2.012 111 L HA -0.087 4.253 4.340 0.000 0.000 0.210 111 L C 2.637 179.535 176.870 0.047 0.000 1.073 111 L CA 2.344 57.209 54.840 0.042 0.000 0.748 111 L CB -1.016 41.042 42.059 -0.001 0.000 0.891 111 L HN 0.352 nan 8.230 nan 0.000 0.431 112 A N -0.665 122.197 122.820 0.071 0.000 1.902 112 A HA -0.279 4.041 4.320 0.000 0.000 0.217 112 A C 2.465 180.103 177.584 0.090 0.000 1.181 112 A CA 2.042 54.128 52.037 0.082 0.000 0.623 112 A CB -0.639 18.439 19.000 0.130 0.000 0.818 112 A HN 0.504 nan 8.150 nan 0.000 0.443 113 K N 0.261 120.729 120.400 0.113 0.000 2.057 113 K HA -0.164 4.156 4.320 0.000 0.000 0.207 113 K C 2.415 179.049 176.600 0.057 0.000 1.049 113 K CA 1.756 58.096 56.287 0.088 0.000 0.931 113 K CB -0.186 32.368 32.500 0.091 0.000 0.714 113 K HN 0.669 nan 8.250 nan 0.000 0.440 114 S N 0.922 116.654 115.700 0.052 0.000 2.351 114 S HA -0.138 4.332 4.470 0.000 0.000 0.220 114 S C 1.678 176.295 174.600 0.028 0.000 1.035 114 S CA 0.982 59.203 58.200 0.035 0.000 1.031 114 S CB -0.327 62.891 63.200 0.030 0.000 0.928 114 S HN 0.178 nan 8.310 nan 0.000 0.433 115 K N 1.322 121.738 120.400 0.027 0.000 2.442 115 K HA 0.080 4.400 4.320 0.000 0.000 0.198 115 K C 1.501 178.115 176.600 0.023 0.000 1.042 115 K CA 0.733 57.032 56.287 0.019 0.000 0.958 115 K CB -1.036 31.472 32.500 0.013 0.000 0.766 115 K HN 0.752 nan 8.250 nan 0.000 0.474 116 G N 1.516 110.336 108.800 0.033 0.000 2.160 116 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 116 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 116 G C 0.103 175.027 174.900 0.040 0.000 1.008 116 G CA 0.269 45.390 45.100 0.035 0.000 0.724 116 G HN 0.208 nan 8.290 nan 0.000 0.514 117 L N -0.672 120.580 121.223 0.048 0.000 2.440 117 L HA 0.759 5.099 4.340 0.000 0.000 0.262 117 L C 0.672 177.593 176.870 0.085 0.000 1.072 117 L CA -0.853 54.019 54.840 0.053 0.000 0.798 117 L CB 1.458 43.540 42.059 0.039 0.000 1.307 117 L HN 0.087 nan 8.230 nan 0.000 0.475 118 T N 0.782 115.392 114.554 0.093 0.000 2.792 118 T HA 0.469 4.819 4.350 0.000 0.000 0.280 118 T C -1.034 173.751 174.700 0.142 0.000 0.990 118 T CA -0.342 61.839 62.100 0.136 0.000 0.960 118 T CB 1.872 70.820 68.868 0.134 0.000 0.939 118 T HN 0.267 nan 8.240 nan 0.000 0.439 119 V N 3.593 123.627 119.914 0.200 0.000 2.531 119 V HA 0.859 4.979 4.120 0.000 0.000 0.301 119 V C -0.639 175.636 176.094 0.302 0.000 1.034 119 V CA 0.011 62.423 62.300 0.187 0.000 0.865 119 V CB 1.804 33.677 31.823 0.082 0.000 0.995 119 V HN 0.984 nan 8.190 nan 0.000 0.424 120 T N 7.972 122.717 114.554 0.318 0.000 2.853 120 T HA 0.633 4.983 4.350 0.000 0.000 0.311 120 T C -3.178 171.685 174.700 0.271 0.000 1.307 120 T CA -1.185 61.050 62.100 0.224 0.000 1.019 120 T CB 2.485 71.479 68.868 0.210 0.000 1.264 120 T HN 0.624 nan 8.240 nan 0.000 0.497 121 P HA 0.256 nan 4.420 nan 0.000 0.278 121 P C -1.477 175.976 177.300 0.256 0.000 1.266 121 P CA -0.492 62.715 63.100 0.177 0.000 0.807 121 P CB 0.557 32.215 31.700 -0.070 0.000 1.094 122 Y N 1.478 121.872 120.300 0.157 0.000 2.595 122 Y HA 0.163 4.713 4.550 0.000 0.000 0.347 122 Y C 0.284 176.281 175.900 0.162 0.000 1.025 122 Y CA -0.058 58.155 58.100 0.188 0.000 1.295 122 Y CB 0.006 38.584 38.460 0.197 0.000 1.147 122 Y HN 0.170 nan 8.280 nan 0.000 0.515 123 Q N 5.391 125.171 119.800 -0.034 0.000 2.923 123 Q HA 0.073 4.413 4.340 0.000 0.000 0.363 123 Q C 0.906 176.785 176.000 -0.203 0.000 1.159 123 Q CA -0.177 55.551 55.803 -0.125 0.000 1.073 123 Q CB -0.012 28.628 28.738 -0.163 0.000 1.364 123 Q HN 0.844 nan 8.270 nan 0.000 0.466 124 N N -0.119 118.211 118.700 -0.616 0.000 2.364 124 N HA -0.177 4.563 4.740 0.000 0.000 0.183 124 N C 0.997 176.410 175.510 -0.162 0.000 1.022 124 N CA 0.669 53.407 53.050 -0.520 0.000 0.883 124 N CB 0.053 37.814 38.487 -1.209 0.000 0.965 124 N HN 0.224 nan 8.380 nan 0.000 0.438 125 R N 0.363 120.715 120.500 -0.247 0.000 2.323 125 R HA 0.187 4.527 4.340 0.000 0.000 0.198 125 R C 1.424 177.591 176.300 -0.222 0.000 0.988 125 R CA 0.039 56.078 56.100 -0.101 0.000 1.041 125 R CB 0.031 30.238 30.300 -0.156 0.000 0.926 125 R HN 0.300 nan 8.270 nan 0.000 0.476 126 R N -0.418 119.838 120.500 -0.406 0.000 2.323 126 R HA -0.022 4.318 4.340 0.000 0.000 0.198 126 R C 0.151 176.127 176.300 -0.541 0.000 0.988 126 R CA 0.706 56.429 56.100 -0.628 0.000 1.041 126 R CB 0.253 30.091 30.300 -0.771 0.000 0.926 126 R HN 0.126 nan 8.270 nan 0.000 0.476 127 F N -0.040 120.045 119.950 0.225 0.000 2.735 127 F HA 0.246 4.773 4.527 0.000 0.000 0.304 127 F C 0.024 175.954 175.800 0.216 0.000 1.119 127 F CA -1.156 56.982 58.000 0.230 0.000 1.280 127 F CB 0.225 39.334 39.000 0.181 0.000 0.994 127 F HN -0.268 nan 8.300 nan 0.000 0.520 128 D N 0.286 120.903 120.400 0.361 0.000 2.382 128 D HA 0.053 4.693 4.640 0.000 0.000 0.245 128 D C 1.535 177.985 176.300 0.250 0.000 1.120 128 D CA 0.307 54.486 54.000 0.299 0.000 0.890 128 D CB 1.555 42.555 40.800 0.333 0.000 1.201 128 D HN 0.174 nan 8.370 nan 0.000 0.433 129 S N 0.956 116.751 115.700 0.160 0.000 2.359 129 S HA -0.234 4.236 4.470 0.000 0.000 0.224 129 S C 2.321 177.002 174.600 0.134 0.000 1.035 129 S CA 1.426 59.698 58.200 0.120 0.000 1.018 129 S CB -0.931 62.316 63.200 0.079 0.000 0.876 129 S HN 0.756 nan 8.310 nan 0.000 0.448 130 C N 0.768 120.188 119.300 0.200 0.000 2.413 130 C HA -0.018 4.442 4.460 0.000 0.000 0.277 130 C C 2.348 177.445 174.990 0.177 0.000 1.228 130 C CA 0.676 59.857 59.018 0.273 0.000 1.731 130 C CB -2.113 25.864 27.740 0.395 0.000 2.042 130 C HN 0.508 nan 8.230 nan 0.000 0.468 131 F N 2.327 122.309 119.950 0.053 0.000 2.095 131 F HA -0.025 4.502 4.527 0.000 0.000 0.298 131 F C 2.240 177.851 175.800 -0.316 0.000 1.104 131 F CA 1.566 59.374 58.000 -0.319 0.000 1.232 131 F CB -0.604 38.362 39.000 -0.058 0.000 0.987 131 F HN 0.152 nan 8.300 nan 0.000 0.475 132 L N -0.415 120.657 121.223 -0.252 0.000 2.127 132 L HA -0.239 4.101 4.340 0.000 0.000 0.211 132 L C 2.260 178.911 176.870 -0.364 0.000 1.089 132 L CA 1.739 56.371 54.840 -0.348 0.000 0.757 132 L CB -1.167 40.856 42.059 -0.059 0.000 0.899 132 L HN 0.199 nan 8.230 nan 0.000 0.434 133 T N -0.270 114.138 114.554 -0.244 0.000 2.821 133 T HA -0.095 4.255 4.350 0.000 0.000 0.267 133 T C 2.019 176.403 174.700 -0.525 0.000 1.046 133 T CA 1.178 63.153 62.100 -0.209 0.000 1.139 133 T CB -0.138 68.763 68.868 0.055 0.000 0.871 133 T HN 0.442 nan 8.240 nan 0.000 0.454 134 A N 1.482 123.919 122.820 -0.638 0.000 1.969 134 A HA -0.036 4.284 4.320 0.000 0.000 0.218 134 A C 2.217 179.296 177.584 -0.841 0.000 1.169 134 A CA 1.660 53.141 52.037 -0.927 0.000 0.635 134 A CB -0.443 18.068 19.000 -0.815 0.000 0.810 134 A HN 0.465 nan 8.150 nan 0.000 0.445 135 K N 0.009 119.905 120.400 -0.841 0.000 2.025 135 K HA -0.155 4.165 4.320 0.000 0.000 0.207 135 K C 2.159 178.456 176.600 -0.504 0.000 1.049 135 K CA 1.713 57.571 56.287 -0.715 0.000 0.933 135 K CB -0.201 31.800 32.500 -0.833 0.000 0.714 135 K HN 0.392 nan 8.250 nan 0.000 0.438 136 K N 0.069 120.197 120.400 -0.454 0.000 2.063 136 K HA -0.140 4.180 4.320 0.000 0.000 0.208 136 K C 1.926 178.308 176.600 -0.364 0.000 1.048 136 K CA 1.318 57.406 56.287 -0.332 0.000 0.928 136 K CB -0.180 32.167 32.500 -0.256 0.000 0.713 136 K HN 0.250 nan 8.250 nan 0.000 0.442 137 A N 1.085 123.584 122.820 -0.536 0.000 1.933 137 A HA -0.116 4.204 4.320 0.000 0.000 0.218 137 A C 2.047 179.392 177.584 -0.399 0.000 1.175 137 A CA 1.357 53.063 52.037 -0.552 0.000 0.628 137 A CB -0.480 17.868 19.000 -1.086 0.000 0.814 137 A HN 0.342 nan 8.150 nan 0.000 0.444 138 I N -0.420 119.913 120.570 -0.395 0.000 2.315 138 I HA -0.205 3.965 4.170 0.000 0.000 0.248 138 I C 2.028 178.031 176.117 -0.189 0.000 1.117 138 I CA 1.353 62.507 61.300 -0.243 0.000 1.404 138 I CB -0.366 37.504 38.000 -0.217 0.000 1.071 138 I HN 0.416 nan 8.210 nan 0.000 0.419 139 E N 0.380 120.449 120.200 -0.218 0.000 2.502 139 E HA -0.092 4.259 4.350 0.000 0.000 0.194 139 E C 2.064 178.577 176.600 -0.145 0.000 1.062 139 E CA 0.896 57.198 56.400 -0.164 0.000 0.867 139 E CB 0.036 29.634 29.700 -0.169 0.000 0.888 139 E HN 0.482 nan 8.360 nan 0.000 0.510 140 S N -0.213 115.382 115.700 -0.174 0.000 2.436 140 S HA 0.025 4.495 4.470 0.000 0.000 0.228 140 S C 1.887 176.402 174.600 -0.142 0.000 1.014 140 S CA 0.696 58.798 58.200 -0.162 0.000 0.950 140 S CB -0.038 63.038 63.200 -0.207 0.000 0.784 140 S HN 0.361 nan 8.310 nan 0.000 0.504 141 G N 1.319 110.036 108.800 -0.137 0.000 2.179 141 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 141 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 141 G C 0.803 175.632 174.900 -0.118 0.000 0.977 141 G CA 0.561 45.602 45.100 -0.099 0.000 0.641 141 G HN 0.559 nan 8.290 nan 0.000 0.533 142 K N -0.552 119.712 120.400 -0.227 0.000 2.211 142 K HA 0.144 4.464 4.320 0.000 0.000 0.203 142 K C 2.025 178.509 176.600 -0.193 0.000 1.050 142 K CA 1.182 57.237 56.287 -0.386 0.000 0.945 142 K CB -0.123 31.811 32.500 -0.943 0.000 0.732 142 K HN 0.382 nan 8.250 nan 0.000 0.451 143 L N -0.308 120.846 121.223 -0.115 0.000 2.558 143 L HA 0.142 4.483 4.340 0.000 0.000 0.225 143 L C 1.130 178.018 176.870 0.030 0.000 1.128 143 L CA 0.702 55.541 54.840 -0.001 0.000 0.868 143 L CB -0.669 41.389 42.059 -0.002 0.000 1.006 143 L HN 0.305 nan 8.230 nan 0.000 0.454 144 G N 0.005 108.811 108.800 0.009 0.000 2.598 144 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 144 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 144 G C -0.009 174.898 174.900 0.012 0.000 1.302 144 G CA -0.060 45.052 45.100 0.020 0.000 0.903 144 G HN 0.305 nan 8.290 nan 0.000 0.575 145 E N 0.143 120.352 120.200 0.014 0.000 2.417 145 E HA 0.236 4.586 4.350 0.000 0.000 0.261 145 E C 0.622 177.224 176.600 0.003 0.000 1.000 145 E CA -0.612 55.790 56.400 0.004 0.000 0.919 145 E CB 0.093 29.796 29.700 0.004 0.000 0.955 145 E HN 0.354 nan 8.360 nan 0.000 0.455 146 I N 6.596 127.157 120.570 -0.016 0.000 2.452 146 I HA -0.063 4.107 4.170 0.000 0.000 0.287 146 I C 1.211 177.290 176.117 -0.065 0.000 1.079 146 I CA 0.172 61.456 61.300 -0.028 0.000 1.387 146 I CB 0.697 38.674 38.000 -0.040 0.000 1.404 146 I HN 0.551 nan 8.210 nan 0.000 0.522 147 V N 2.443 122.347 119.914 -0.017 0.000 3.635 147 V HA 0.408 4.528 4.120 0.000 0.000 0.266 147 V C 0.449 176.531 176.094 -0.020 0.000 1.316 147 V CA 0.193 62.481 62.300 -0.021 0.000 1.060 147 V CB 0.218 32.050 31.823 0.015 0.000 0.820 147 V HN 0.792 nan 8.190 nan 0.000 0.447 148 E N -0.422 119.789 120.200 0.018 0.000 2.354 148 E HA 0.654 5.004 4.350 0.000 0.000 0.283 148 E C -2.073 174.558 176.600 0.052 0.000 0.938 148 E CA -0.437 55.981 56.400 0.030 0.000 0.777 148 E CB 2.943 32.703 29.700 0.100 0.000 1.222 148 E HN 0.080 nan 8.360 nan 0.000 0.423 149 V N 3.056 122.997 119.914 0.045 0.000 2.638 149 V HA 0.482 4.602 4.120 0.000 0.000 0.306 149 V C -0.844 175.309 176.094 0.099 0.000 1.052 149 V CA -0.699 61.670 62.300 0.115 0.000 0.885 149 V CB 1.924 33.877 31.823 0.216 0.000 0.999 149 V HN 0.703 nan 8.190 nan 0.000 0.424 150 E N 2.117 122.385 120.200 0.114 0.000 2.246 150 E HA 0.612 4.962 4.350 0.000 0.000 0.266 150 E C -1.337 175.284 176.600 0.035 0.000 0.880 150 E CA -0.232 56.191 56.400 0.038 0.000 0.762 150 E CB 1.958 31.674 29.700 0.028 0.000 1.180 150 E HN 0.661 nan 8.360 nan 0.000 0.416 151 S N 3.376 119.017 115.700 -0.099 0.000 2.519 151 S HA 0.450 4.920 4.470 0.000 0.000 0.309 151 S C -1.529 172.835 174.600 -0.394 0.000 1.100 151 S CA -0.550 57.483 58.200 -0.278 0.000 1.059 151 S CB 0.617 63.739 63.200 -0.129 0.000 1.008 151 S HN 0.576 nan 8.310 nan 0.000 0.478 152 H N 2.300 121.137 119.070 -0.389 0.000 2.524 152 H HA 0.597 5.153 4.556 0.000 0.000 0.353 152 H C -1.404 173.777 175.328 -0.246 0.000 1.136 152 H CA -0.356 55.500 56.048 -0.321 0.000 1.193 152 H CB 1.404 30.958 29.762 -0.347 0.000 1.558 152 H HN 0.532 nan 8.280 nan 0.000 0.515 153 F N 3.503 123.322 119.950 -0.218 0.000 2.959 153 F HA 0.274 4.801 4.527 0.000 0.000 0.379 153 F C -1.424 174.164 175.800 -0.355 0.000 1.215 153 F CA -0.620 57.226 58.000 -0.257 0.000 1.190 153 F CB 0.480 39.374 39.000 -0.177 0.000 1.574 153 F HN 0.521 nan 8.300 nan 0.000 0.575 154 D N 2.600 122.832 120.400 -0.280 0.000 2.497 154 D HA 0.491 5.131 4.640 0.000 0.000 0.243 154 D C -1.085 174.916 176.300 -0.498 0.000 1.039 154 D CA -0.205 53.630 54.000 -0.275 0.000 1.052 154 D CB 2.238 43.026 40.800 -0.021 0.000 1.344 154 D HN 0.219 nan 8.370 nan 0.000 0.553 155 Y N -0.989 119.312 120.300 0.003 0.000 2.689 155 Y HA 0.364 4.914 4.550 0.000 0.000 0.333 155 Y C -1.140 174.841 175.900 0.136 0.000 1.190 155 Y CA -1.131 57.001 58.100 0.052 0.000 1.063 155 Y CB 1.480 39.951 38.460 0.018 0.000 1.294 155 Y HN 0.275 nan 8.280 nan 0.000 0.466 156 Y N 1.894 122.346 120.300 0.253 0.000 2.749 156 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 156 Y C -0.915 175.086 175.900 0.169 0.000 1.015 156 Y CA -1.070 57.133 58.100 0.172 0.000 1.270 156 Y CB 0.491 39.016 38.460 0.109 0.000 1.097 156 Y HN 0.529 nan 8.280 nan 0.000 0.571 157 R N 6.569 126.936 120.500 -0.222 0.000 2.639 157 R HA 0.228 4.568 4.340 0.000 0.000 0.273 157 R C -2.195 173.971 176.300 -0.223 0.000 1.732 157 R CA -1.492 54.507 56.100 -0.168 0.000 1.586 157 R CB 0.858 31.163 30.300 0.009 0.000 1.263 157 R HN 0.376 nan 8.270 nan 0.000 0.615 158 P HA -0.093 nan 4.420 nan 0.000 0.222 158 P C 0.339 177.570 177.300 -0.115 0.000 1.147 158 P CA 0.842 63.783 63.100 -0.264 0.000 0.790 158 P CB 0.451 31.969 31.700 -0.303 0.000 0.780 159 V N 1.127 120.983 119.914 -0.096 0.000 2.364 159 V HA 0.498 4.618 4.120 0.000 0.000 0.272 159 V C 0.431 176.494 176.094 -0.053 0.000 1.036 159 V CA -0.662 61.606 62.300 -0.052 0.000 0.880 159 V CB 0.807 32.611 31.823 -0.031 0.000 0.991 159 V HN 0.105 nan 8.190 nan 0.000 0.460 160 A N 4.646 127.437 122.820 -0.049 0.000 2.310 160 A HA 0.646 4.966 4.320 0.000 0.000 0.304 160 A C -0.037 177.525 177.584 -0.036 0.000 1.231 160 A CA -0.666 51.337 52.037 -0.057 0.000 0.799 160 A CB 0.504 19.456 19.000 -0.079 0.000 1.162 160 A HN 0.682 nan 8.150 nan 0.000 0.486 161 E N 1.514 121.696 120.200 -0.029 0.000 2.413 161 E HA 0.093 4.443 4.350 0.000 0.000 0.263 161 E C 0.144 176.733 176.600 -0.017 0.000 1.015 161 E CA 0.437 56.826 56.400 -0.017 0.000 0.916 161 E CB 0.517 30.210 29.700 -0.011 0.000 0.947 161 E HN 0.610 nan 8.360 nan 0.000 0.440 162 T N 3.584 118.132 114.554 -0.011 0.000 2.871 162 T HA 0.050 4.400 4.350 0.000 0.000 0.296 162 T C 0.637 175.332 174.700 -0.009 0.000 0.998 162 T CA 0.641 62.735 62.100 -0.009 0.000 1.162 162 T CB 0.208 69.073 68.868 -0.006 0.000 0.947 162 T HN 0.272 nan 8.240 nan 0.000 0.536 163 K N 4.236 124.630 120.400 -0.010 0.000 2.865 163 K HA 0.251 4.571 4.320 0.000 0.000 0.259 163 K C -2.887 173.707 176.600 -0.010 0.000 1.236 163 K CA -1.211 55.071 56.287 -0.008 0.000 1.024 163 K CB 0.935 33.430 32.500 -0.008 0.000 1.344 163 K HN 0.305 nan 8.250 nan 0.000 0.558 164 P HA 0.190 nan 4.420 nan 0.000 0.269 164 P C -0.121 177.167 177.300 -0.021 0.000 1.217 164 P CA -0.058 63.033 63.100 -0.014 0.000 0.783 164 P CB 0.943 32.634 31.700 -0.015 0.000 0.898 165 G N 0.089 108.871 108.800 -0.031 0.000 2.489 165 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 165 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 165 G C -1.997 172.856 174.900 -0.079 0.000 1.311 165 G CA -0.625 44.445 45.100 -0.050 0.000 0.813 165 G HN 0.324 nan 8.290 nan 0.000 0.480 166 L N 0.105 121.253 121.223 -0.124 0.000 2.376 166 L HA 0.476 4.816 4.340 0.000 0.000 0.267 166 L C -1.322 175.387 176.870 -0.268 0.000 1.035 166 L CA -1.982 52.742 54.840 -0.194 0.000 0.800 166 L CB 1.033 42.956 42.059 -0.225 0.000 1.290 166 L HN 0.258 nan 8.230 nan 0.000 0.462 167 P HA -0.195 nan 4.420 nan 0.000 0.217 167 P C 1.172 178.143 177.300 -0.549 0.000 1.151 167 P CA 1.364 64.098 63.100 -0.610 0.000 0.849 167 P CB 0.311 31.216 31.700 -1.325 0.000 0.787 168 Q N -1.016 118.308 119.800 -0.793 0.000 2.364 168 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 168 Q C 1.191 176.986 176.000 -0.341 0.000 0.977 168 Q CA 1.166 56.424 55.803 -0.909 0.000 0.885 168 Q CB -0.558 27.760 28.738 -0.699 0.000 0.941 168 Q HN 0.362 nan 8.270 nan 0.000 0.464 169 D N -0.637 119.640 120.400 -0.203 0.000 2.349 169 D HA 0.093 4.733 4.640 0.000 0.000 0.214 169 D C 0.650 176.961 176.300 0.017 0.000 1.063 169 D CA 0.350 54.307 54.000 -0.073 0.000 0.847 169 D CB 0.144 40.906 40.800 -0.065 0.000 0.933 169 D HN 0.209 nan 8.370 nan 0.000 0.513 170 G N 0.098 108.940 108.800 0.069 0.000 2.547 170 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 170 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 170 G C 1.072 176.128 174.900 0.261 0.000 1.211 170 G CA 0.063 45.273 45.100 0.183 0.000 0.950 170 G HN 0.050 nan 8.290 nan 0.000 0.504 171 A N -0.393 122.634 122.820 0.344 0.000 2.015 171 A HA 0.034 4.354 4.320 0.000 0.000 0.219 171 A C 1.979 179.798 177.584 0.391 0.000 1.163 171 A CA 1.347 53.657 52.037 0.454 0.000 0.646 171 A CB -0.474 18.915 19.000 0.650 0.000 0.806 171 A HN 0.604 nan 8.150 nan 0.000 0.448 172 F N -0.496 119.454 119.950 0.001 0.000 2.102 172 F HA -0.139 4.388 4.527 0.000 0.000 0.298 172 F C 2.023 177.606 175.800 -0.361 0.000 1.105 172 F CA 1.228 58.830 58.000 -0.662 0.000 1.239 172 F CB -0.841 37.930 39.000 -0.381 0.000 0.991 172 F HN 0.337 nan 8.300 nan 0.000 0.474 173 Y N -0.018 120.192 120.300 -0.151 0.000 2.220 173 Y HA 0.028 4.578 4.550 0.000 0.000 0.291 173 Y C 2.758 178.568 175.900 -0.151 0.000 1.129 173 Y CA 1.451 59.413 58.100 -0.230 0.000 1.161 173 Y CB -1.117 37.262 38.460 -0.135 0.000 0.997 173 Y HN 0.086 nan 8.280 nan 0.000 0.522 174 G N -0.173 108.706 108.800 0.132 0.000 2.459 174 G HA2 -0.204 3.757 3.960 0.000 0.000 0.217 174 G HA3 -0.204 3.757 3.960 0.000 0.000 0.217 174 G C 1.413 176.351 174.900 0.063 0.000 1.183 174 G CA 1.300 46.462 45.100 0.103 0.000 0.776 174 G HN 0.241 nan 8.290 nan 0.000 0.552 175 L N 0.239 121.513 121.223 0.085 0.000 2.500 175 L HA 0.226 4.566 4.340 0.000 0.000 0.219 175 L C 3.005 179.889 176.870 0.023 0.000 1.057 175 L CA 1.207 56.048 54.840 0.002 0.000 0.854 175 L CB -1.383 40.651 42.059 -0.042 0.000 1.078 175 L HN 0.322 nan 8.230 nan 0.000 0.480 176 G N 0.098 108.905 108.800 0.011 0.000 2.450 176 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 176 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 176 G C 1.743 176.512 174.900 -0.218 0.000 1.130 176 G CA 1.120 46.159 45.100 -0.101 0.000 0.760 176 G HN 0.204 nan 8.290 nan 0.000 0.557 177 V N 0.231 119.951 119.914 -0.323 0.000 2.392 177 V HA -0.218 3.902 4.120 0.000 0.000 0.249 177 V C 2.468 178.370 176.094 -0.320 0.000 1.059 177 V CA 2.754 64.836 62.300 -0.364 0.000 1.051 177 V CB -0.502 31.087 31.823 -0.391 0.000 0.658 177 V HN 0.621 nan 8.190 nan 0.000 0.455 178 H N 0.206 119.178 119.070 -0.164 0.000 2.317 178 H HA 0.043 4.599 4.556 0.000 0.000 0.304 178 H C 1.615 176.857 175.328 -0.143 0.000 1.067 178 H CA 1.177 57.121 56.048 -0.174 0.000 1.352 178 H CB -0.457 29.186 29.762 -0.197 0.000 1.398 178 H HN 0.619 nan 8.280 nan 0.000 0.510 182 Q N 0.582 120.249 119.800 -0.222 0.000 2.050 182 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 182 Q C 1.864 177.825 176.000 -0.065 0.000 0.980 182 Q CA 1.373 56.952 55.803 -0.374 0.000 0.840 182 Q CB 0.137 28.552 28.738 -0.538 0.000 0.898 182 Q HN 0.423 nan 8.270 nan 0.000 0.424 183 I N 0.753 121.346 120.570 0.038 0.000 2.179 183 I HA -0.267 3.903 4.170 0.000 0.000 0.242 183 I C 2.310 178.444 176.117 0.030 0.000 1.088 183 I CA 1.475 62.838 61.300 0.104 0.000 1.357 183 I CB -1.015 37.119 38.000 0.223 0.000 1.051 183 I HN 0.263 nan 8.210 nan 0.000 0.409 184 I N 1.083 121.686 120.570 0.055 0.000 2.208 184 I HA -0.320 3.850 4.170 0.000 0.000 0.245 184 I C 2.711 178.795 176.117 -0.056 0.000 1.097 184 I CA 1.760 63.093 61.300 0.055 0.000 1.363 184 I CB -0.410 37.605 38.000 0.024 0.000 1.051 184 I HN 0.283 nan 8.210 nan 0.000 0.413 185 S N 0.941 116.578 115.700 -0.105 0.000 2.442 185 S HA -0.117 4.353 4.470 0.000 0.000 0.236 185 S C 1.846 176.337 174.600 -0.181 0.000 1.007 185 S CA 1.009 59.133 58.200 -0.126 0.000 0.965 185 S CB -0.572 62.558 63.200 -0.117 0.000 0.773 185 S HN 0.455 nan 8.310 nan 0.000 0.504 186 L N -1.677 119.352 121.223 -0.324 0.000 2.221 186 L HA 0.328 4.668 4.340 0.000 0.000 0.202 186 L C 1.384 177.771 176.870 -0.805 0.000 1.074 186 L CA 0.701 55.134 54.840 -0.678 0.000 0.795 186 L CB -0.126 41.252 42.059 -1.136 0.000 0.960 186 L HN 0.273 nan 8.230 nan 0.000 0.458 187 F N -0.657 119.147 119.950 -0.243 0.000 2.706 187 F HA 0.482 5.009 4.527 0.000 0.000 0.313 187 F C 1.389 177.060 175.800 -0.216 0.000 1.096 187 F CA 0.016 57.763 58.000 -0.423 0.000 1.219 187 F CB -0.106 38.252 39.000 -1.071 0.000 1.051 187 F HN 0.077 nan 8.300 nan 0.000 0.568 188 G N 1.252 110.100 108.800 0.080 0.000 2.498 188 G HA2 -0.287 3.673 3.960 0.000 0.000 0.245 188 G HA3 -0.287 3.673 3.960 0.000 0.000 0.245 188 G C -0.206 174.909 174.900 0.359 0.000 1.204 188 G CA -0.450 44.754 45.100 0.173 0.000 0.933 188 G HN 0.373 nan 8.290 nan 0.000 0.574 189 R N 2.066 122.732 120.500 0.276 0.000 2.254 189 R HA 0.532 4.872 4.340 0.000 0.000 0.318 189 R C -1.894 174.419 176.300 0.022 0.000 1.031 189 R CA -1.247 54.942 56.100 0.148 0.000 0.905 189 R CB 1.179 31.506 30.300 0.045 0.000 1.050 189 R HN 0.510 nan 8.270 nan 0.000 0.456 190 P HA 0.117 nan 4.420 nan 0.000 0.278 190 P C -0.743 176.325 177.300 -0.387 0.000 1.258 190 P CA -0.360 62.266 63.100 -0.789 0.000 0.811 190 P CB 1.155 32.328 31.700 -0.878 0.000 1.063 191 D N -0.952 119.213 120.400 -0.393 0.000 2.162 191 D HA -0.009 4.631 4.640 0.000 0.000 0.205 191 D C 0.553 176.458 176.300 -0.659 0.000 0.964 191 D CA 1.539 55.247 54.000 -0.487 0.000 0.847 191 D CB 0.086 40.551 40.800 -0.559 0.000 0.988 191 D HN 0.510 nan 8.370 nan 0.000 0.480 192 H N -1.120 117.900 119.070 -0.083 0.000 2.946 192 H HA 0.584 5.140 4.556 0.000 0.000 0.365 192 H C -0.761 174.573 175.328 0.010 0.000 1.197 192 H CA -0.700 55.295 56.048 -0.089 0.000 1.131 192 H CB 2.286 31.889 29.762 -0.265 0.000 1.849 192 H HN -0.303 nan 8.280 nan 0.000 0.555 193 V N 0.638 120.591 119.914 0.065 0.000 2.711 193 V HA 0.528 4.648 4.120 0.000 0.000 0.304 193 V C -0.480 175.446 176.094 -0.280 0.000 1.097 193 V CA -0.847 61.384 62.300 -0.114 0.000 0.906 193 V CB 1.696 33.312 31.823 -0.344 0.000 1.015 193 V HN 0.969 nan 8.190 nan 0.000 0.427 194 A N 4.412 127.128 122.820 -0.174 0.000 2.330 194 A HA 0.920 5.240 4.320 0.000 0.000 0.327 194 A C -1.448 175.949 177.584 -0.312 0.000 1.155 194 A CA -0.380 51.569 52.037 -0.147 0.000 0.803 194 A CB 0.780 19.840 19.000 0.099 0.000 1.208 194 A HN 0.745 nan 8.150 nan 0.000 0.477 195 Y N 0.462 120.743 120.300 -0.033 0.000 2.468 195 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 195 Y C -0.209 175.614 175.900 -0.129 0.000 1.021 195 Y CA -0.705 57.315 58.100 -0.133 0.000 1.079 195 Y CB 2.283 40.609 38.460 -0.223 0.000 1.226 195 Y HN 0.698 nan 8.280 nan 0.000 0.460 196 D N 2.615 123.021 120.400 0.010 0.000 2.479 196 D HA 0.467 5.107 4.640 0.000 0.000 0.246 196 D C -1.582 174.686 176.300 -0.054 0.000 1.336 196 D CA -0.076 53.913 54.000 -0.018 0.000 0.967 196 D CB 0.511 41.306 40.800 -0.008 0.000 1.275 196 D HN 0.502 nan 8.370 nan 0.000 0.577 197 I N 4.213 124.734 120.570 -0.082 0.000 2.499 197 I HA 0.569 4.739 4.170 0.000 0.000 0.288 197 I C -0.100 176.022 176.117 0.010 0.000 1.048 197 I CA -0.742 60.517 61.300 -0.070 0.000 1.062 197 I CB 1.597 39.445 38.000 -0.252 0.000 1.238 197 I HN 0.343 nan 8.210 nan 0.000 0.426 198 R N 2.829 123.374 120.500 0.074 0.000 2.752 198 R HA 0.606 4.946 4.340 0.000 0.000 0.271 198 R C -1.449 174.915 176.300 0.106 0.000 1.026 198 R CA -0.887 55.261 56.100 0.080 0.000 0.901 198 R CB 1.799 32.133 30.300 0.056 0.000 1.243 198 R HN 0.413 nan 8.270 nan 0.000 0.463 199 S N 1.048 116.800 115.700 0.086 0.000 2.520 199 S HA 0.367 4.837 4.470 0.000 0.000 0.324 199 S C 0.533 175.169 174.600 0.060 0.000 1.069 199 S CA -0.801 57.446 58.200 0.077 0.000 1.121 199 S CB 0.393 63.634 63.200 0.067 0.000 0.971 199 S HN 0.608 nan 8.310 nan 0.000 0.463 200 L N 4.351 125.612 121.223 0.062 0.000 2.286 200 L HA 0.252 4.592 4.340 0.000 0.000 0.203 200 L C 2.542 179.435 176.870 0.038 0.000 1.068 200 L CA 0.238 55.110 54.840 0.054 0.000 0.811 200 L CB -0.230 41.872 42.059 0.071 0.000 0.989 200 L HN 0.498 nan 8.230 nan 0.000 0.467 201 R N -0.047 120.468 120.500 0.024 0.000 2.062 201 R HA 0.007 4.347 4.340 0.000 0.000 0.229 201 R C 0.658 176.957 176.300 -0.002 0.000 1.128 201 R CA 0.767 56.868 56.100 0.003 0.000 0.960 201 R CB -0.008 30.277 30.300 -0.025 0.000 0.855 201 R HN 0.129 nan 8.270 nan 0.000 0.432 202 N N 0.492 119.190 118.700 -0.004 0.000 2.549 202 N HA 0.060 4.800 4.740 0.000 0.000 0.281 202 N C -0.246 175.268 175.510 0.007 0.000 1.084 202 N CA -0.150 52.899 53.050 -0.002 0.000 0.862 202 N CB 1.212 39.691 38.487 -0.013 0.000 1.333 202 N HN -0.138 nan 8.380 nan 0.000 0.523 203 K N 1.447 121.855 120.400 0.013 0.000 2.520 203 K HA -0.044 4.276 4.320 0.000 0.000 0.197 203 K C 1.113 177.722 176.600 0.016 0.000 1.043 203 K CA 0.532 56.830 56.287 0.019 0.000 0.944 203 K CB 0.050 32.561 32.500 0.019 0.000 0.770 203 K HN 0.566 nan 8.250 nan 0.000 0.480 204 A N 0.726 123.552 122.820 0.009 0.000 2.195 204 A HA 0.020 4.341 4.320 0.000 0.000 0.210 204 A C 0.555 178.142 177.584 0.005 0.000 1.165 204 A CA 0.031 52.072 52.037 0.006 0.000 0.806 204 A CB 0.061 19.062 19.000 0.001 0.000 0.847 204 A HN 0.178 nan 8.150 nan 0.000 0.482 205 N N 0.375 119.078 118.700 0.006 0.000 2.458 205 N HA 0.479 5.219 4.740 0.000 0.000 0.271 205 N C -2.856 172.669 175.510 0.025 0.000 1.210 205 N CA -1.808 51.245 53.050 0.006 0.000 0.978 205 N CB -0.058 38.424 38.487 -0.008 0.000 1.206 205 N HN -0.019 nan 8.380 nan 0.000 0.536 206 P HA 0.065 nan 4.420 nan 0.000 0.273 206 P C -0.618 176.746 177.300 0.108 0.000 1.250 206 P CA -0.357 62.782 63.100 0.064 0.000 0.793 206 P CB 0.298 32.023 31.700 0.042 0.000 1.011 207 D N 0.885 121.393 120.400 0.181 0.000 2.548 207 D HA -0.106 4.534 4.640 0.000 0.000 0.231 207 D C -0.181 176.249 176.300 0.217 0.000 1.142 207 D CA 0.319 54.445 54.000 0.210 0.000 0.866 207 D CB 0.556 41.526 40.800 0.284 0.000 1.190 207 D HN 0.408 nan 8.370 nan 0.000 0.469 208 D N -0.160 120.361 120.400 0.201 0.000 2.527 208 D HA 0.073 4.713 4.640 0.000 0.000 0.224 208 D C -0.472 176.057 176.300 0.381 0.000 1.217 208 D CA -0.243 53.889 54.000 0.221 0.000 0.819 208 D CB 0.371 41.162 40.800 -0.016 0.000 1.061 208 D HN 0.307 nan 8.370 nan 0.000 0.515 209 T N 0.632 115.366 114.554 0.301 0.000 3.032 209 T HA 0.580 4.930 4.350 0.000 0.000 0.312 209 T C -0.989 173.836 174.700 0.209 0.000 1.078 209 T CA -0.795 61.425 62.100 0.200 0.000 1.028 209 T CB 1.402 70.349 68.868 0.132 0.000 1.091 209 T HN 0.200 nan 8.240 nan 0.000 0.457 210 F N -0.182 119.783 119.950 0.026 0.000 2.686 210 F HA 0.856 5.383 4.527 0.000 0.000 0.311 210 F C -1.270 174.463 175.800 -0.112 0.000 1.128 210 F CA -1.050 56.892 58.000 -0.096 0.000 0.946 210 F CB 1.803 40.684 39.000 -0.198 0.000 1.336 210 F HN 0.560 nan 8.300 nan 0.000 0.457 211 E N 1.681 121.906 120.200 0.041 0.000 2.294 211 E HA 0.669 5.019 4.350 0.000 0.000 0.272 211 E C -1.925 174.699 176.600 0.039 0.000 0.896 211 E CA -0.900 55.479 56.400 -0.036 0.000 0.802 211 E CB 1.903 31.541 29.700 -0.102 0.000 1.267 211 E HN 1.110 nan 8.360 nan 0.000 0.406 212 A N 4.448 127.333 122.820 0.108 0.000 2.318 212 A HA 0.499 4.819 4.320 0.000 0.000 0.324 212 A C -0.771 176.795 177.584 -0.030 0.000 1.170 212 A CA -0.602 51.452 52.037 0.029 0.000 0.810 212 A CB 1.250 20.370 19.000 0.201 0.000 1.198 212 A HN 0.634 nan 8.150 nan 0.000 0.484 213 Q N 1.682 121.422 119.800 -0.099 0.000 2.368 213 Q HA 0.482 4.822 4.340 0.000 0.000 0.263 213 Q C -1.551 174.329 176.000 -0.200 0.000 1.009 213 Q CA -0.622 55.073 55.803 -0.180 0.000 0.818 213 Q CB 1.860 30.495 28.738 -0.171 0.000 1.239 213 Q HN 0.593 nan 8.270 nan 0.000 0.464 214 L N 3.277 124.369 121.223 -0.219 0.000 2.272 214 L HA 0.423 4.763 4.340 0.000 0.000 0.289 214 L C -0.840 175.854 176.870 -0.293 0.000 1.032 214 L CA 0.054 54.806 54.840 -0.147 0.000 0.810 214 L CB 0.306 42.371 42.059 0.011 0.000 1.205 214 L HN 0.466 nan 8.230 nan 0.000 0.422 215 F N 3.420 123.257 119.950 -0.188 0.000 2.385 215 F HA 0.384 4.911 4.527 0.000 0.000 0.360 215 F C -0.392 175.258 175.800 -0.250 0.000 1.122 215 F CA -0.503 57.439 58.000 -0.097 0.000 1.090 215 F CB 0.584 39.607 39.000 0.038 0.000 1.150 215 F HN 0.276 nan 8.300 nan 0.000 0.472 216 Y N 2.368 122.698 120.300 0.051 0.000 2.842 216 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 216 Y C 0.928 176.830 175.900 0.003 0.000 1.019 216 Y CA -0.455 57.642 58.100 -0.004 0.000 1.258 216 Y CB 0.932 39.334 38.460 -0.098 0.000 1.106 216 Y HN 0.889 nan 8.280 nan 0.000 0.545 217 G N 1.838 110.725 108.800 0.146 0.000 2.601 217 G HA2 -0.361 3.599 3.960 0.000 0.000 0.306 217 G HA3 -0.361 3.599 3.960 0.000 0.000 0.306 217 G C 0.763 175.744 174.900 0.135 0.000 1.172 217 G CA 0.744 45.913 45.100 0.114 0.000 0.966 217 G HN 0.482 nan 8.290 nan 0.000 0.542 218 D N 0.597 121.050 120.400 0.090 0.000 2.369 218 D HA 0.248 4.888 4.640 0.000 0.000 0.211 218 D C 0.794 177.125 176.300 0.051 0.000 1.077 218 D CA 0.074 54.123 54.000 0.082 0.000 0.842 218 D CB 0.473 41.302 40.800 0.048 0.000 0.947 218 D HN 0.308 nan 8.370 nan 0.000 0.509 219 L N 1.224 122.458 121.223 0.019 0.000 2.292 219 L HA 0.310 4.651 4.340 0.000 0.000 0.284 219 L C -0.262 176.568 176.870 -0.067 0.000 1.065 219 L CA -0.277 54.517 54.840 -0.076 0.000 0.806 219 L CB 1.013 42.927 42.059 -0.240 0.000 1.175 219 L HN -0.311 nan 8.230 nan 0.000 0.431 220 K N 4.590 124.904 120.400 -0.143 0.000 2.358 220 K HA 0.791 5.111 4.320 0.000 0.000 0.260 220 K C -1.351 175.129 176.600 -0.201 0.000 0.956 220 K CA -0.570 55.533 56.287 -0.307 0.000 0.834 220 K CB 1.356 33.606 32.500 -0.415 0.000 1.102 220 K HN 0.835 nan 8.250 nan 0.000 0.431 221 A N 6.149 128.884 122.820 -0.142 0.000 2.258 221 A HA 0.502 4.822 4.320 0.000 0.000 0.316 221 A C -0.589 176.968 177.584 -0.045 0.000 1.279 221 A CA -0.802 51.235 52.037 -0.000 0.000 0.876 221 A CB 0.162 19.280 19.000 0.196 0.000 1.170 221 A HN 0.773 nan 8.150 nan 0.000 0.520 222 I N 2.744 123.288 120.570 -0.042 0.000 2.377 222 I HA 0.440 4.610 4.170 0.000 0.000 0.293 222 I C -0.685 175.393 176.117 -0.066 0.000 0.987 222 I CA -0.784 60.467 61.300 -0.081 0.000 1.185 222 I CB 1.902 39.829 38.000 -0.121 0.000 1.341 222 I HN 0.274 nan 8.210 nan 0.000 0.455 223 V N 6.943 126.832 119.914 -0.042 0.000 2.483 223 V HA 0.503 4.623 4.120 0.000 0.000 0.297 223 V C -0.428 175.605 176.094 -0.103 0.000 1.027 223 V CA -0.630 61.663 62.300 -0.013 0.000 0.855 223 V CB 1.800 33.733 31.823 0.183 0.000 0.995 223 V HN 0.809 nan 8.190 nan 0.000 0.424 224 K N 1.985 122.150 120.400 -0.391 0.000 2.532 224 K HA 0.886 5.206 4.320 0.000 0.000 0.265 224 K C -1.076 175.083 176.600 -0.736 0.000 0.948 224 K CA -0.791 55.091 56.287 -0.675 0.000 0.842 224 K CB 2.601 34.730 32.500 -0.618 0.000 1.392 224 K HN 0.627 nan 8.250 nan 0.000 0.436 225 T N -2.109 111.854 114.554 -0.985 0.000 2.900 225 T HA 0.621 4.971 4.350 0.000 0.000 0.303 225 T C -1.117 173.392 174.700 -0.319 0.000 1.142 225 T CA -0.739 61.042 62.100 -0.533 0.000 1.007 225 T CB 1.818 70.458 68.868 -0.380 0.000 1.156 225 T HN 0.664 nan 8.240 nan 0.000 0.490 226 S N -0.203 115.437 115.700 -0.100 0.000 2.537 226 S HA 0.463 4.933 4.470 0.000 0.000 0.270 226 S C -0.973 173.676 174.600 0.082 0.000 1.142 226 S CA -0.618 57.617 58.200 0.058 0.000 0.870 226 S CB 1.209 64.464 63.200 0.091 0.000 1.112 226 S HN 0.873 nan 8.310 nan 0.000 0.466 227 H N 2.795 121.972 119.070 0.179 0.000 2.517 227 H HA 0.454 5.011 4.556 0.000 0.000 0.282 227 H C -0.087 175.307 175.328 0.109 0.000 1.023 227 H CA 0.363 56.532 56.048 0.203 0.000 1.169 227 H CB 0.161 30.007 29.762 0.140 0.000 1.454 227 H HN 0.279 nan 8.280 nan 0.000 0.556 228 L N 0.990 122.346 121.223 0.223 0.000 2.892 228 L HA 0.319 4.659 4.340 0.000 0.000 0.251 228 L C -0.854 176.203 176.870 0.311 0.000 1.339 228 L CA -0.271 54.705 54.840 0.226 0.000 0.900 228 L CB 1.048 43.211 42.059 0.174 0.000 1.246 228 L HN -0.047 nan 8.230 nan 0.000 0.524 229 V N 0.457 120.583 119.914 0.354 0.000 2.305 229 V HA 0.180 4.300 4.120 0.000 0.000 0.275 229 V C 0.840 177.060 176.094 0.211 0.000 1.020 229 V CA -0.513 61.934 62.300 0.245 0.000 0.811 229 V CB 1.662 33.608 31.823 0.206 0.000 1.031 229 V HN 0.306 nan 8.190 nan 0.000 0.439 230 K N 4.352 124.780 120.400 0.045 0.000 2.062 230 K HA 0.171 4.492 4.320 0.000 0.000 0.205 230 K C 0.493 177.014 176.600 -0.133 0.000 1.051 230 K CA 1.536 57.685 56.287 -0.229 0.000 0.941 230 K CB 0.099 32.343 32.500 -0.427 0.000 0.719 230 K HN 0.641 nan 8.250 nan 0.000 0.440 231 I N 2.125 122.621 120.570 -0.123 0.000 2.328 231 I HA 0.111 4.281 4.170 0.000 0.000 0.287 231 I C -0.629 175.402 176.117 -0.143 0.000 1.012 231 I CA -0.869 60.357 61.300 -0.125 0.000 1.195 231 I CB 1.378 39.291 38.000 -0.146 0.000 1.350 231 I HN 0.068 nan 8.210 nan 0.000 0.464 232 D N 5.389 125.748 120.400 -0.068 0.000 2.443 232 D HA 0.046 4.686 4.640 0.000 0.000 0.239 232 D C -0.260 176.003 176.300 -0.061 0.000 1.136 232 D CA 0.682 54.660 54.000 -0.036 0.000 0.879 232 D CB 0.867 41.679 40.800 0.020 0.000 1.195 232 D HN 0.212 nan 8.370 nan 0.000 0.443 233 Y N 0.863 121.019 120.300 -0.240 0.000 2.282 233 Y HA 0.240 4.790 4.550 0.000 0.000 0.335 233 Y C -1.482 174.129 175.900 -0.482 0.000 1.335 233 Y CA -1.740 56.116 58.100 -0.407 0.000 1.529 233 Y CB -0.236 37.641 38.460 -0.971 0.000 1.429 233 Y HN 0.203 nan 8.280 nan 0.000 0.563 234 P HA 0.092 nan 4.420 nan 0.000 0.274 234 P C -0.008 177.030 177.300 -0.437 0.000 1.231 234 P CA -0.305 62.185 63.100 -1.016 0.000 0.790 234 P CB 0.937 32.063 31.700 -0.956 0.000 0.951 235 K N 1.748 121.954 120.400 -0.322 0.000 2.057 235 K HA 0.043 4.363 4.320 0.000 0.000 0.206 235 K C -0.267 176.080 176.600 -0.421 0.000 1.050 235 K CA 1.599 57.720 56.287 -0.275 0.000 0.935 235 K CB -0.257 32.171 32.500 -0.120 0.000 0.715 235 K HN 0.396 nan 8.250 nan 0.000 0.439 236 F N -0.598 119.324 119.950 -0.046 0.000 2.578 236 F HA 0.492 5.020 4.527 0.000 0.000 0.311 236 F C -0.704 175.069 175.800 -0.045 0.000 1.094 236 F CA -1.016 57.007 58.000 0.038 0.000 0.923 236 F CB 1.892 41.002 39.000 0.184 0.000 1.230 236 F HN -0.309 nan 8.300 nan 0.000 0.450 237 I N 3.425 124.114 120.570 0.197 0.000 2.534 237 I HA 0.526 4.696 4.170 0.000 0.000 0.288 237 I C -1.476 174.651 176.117 0.017 0.000 1.077 237 I CA -0.895 60.404 61.300 -0.000 0.000 1.051 237 I CB 2.186 40.139 38.000 -0.078 0.000 1.234 237 I HN 0.167 nan 8.210 nan 0.000 0.425 238 V N 5.120 125.010 119.914 -0.041 0.000 2.577 238 V HA 0.468 4.588 4.120 0.000 0.000 0.303 238 V C -0.798 175.204 176.094 -0.154 0.000 1.042 238 V CA -0.644 61.651 62.300 -0.008 0.000 0.872 238 V CB 1.903 33.803 31.823 0.128 0.000 0.998 238 V HN 0.577 nan 8.190 nan 0.000 0.423 239 H N 2.662 121.790 119.070 0.097 0.000 2.489 239 H HA 0.772 5.329 4.556 0.000 0.000 0.343 239 H C 0.230 175.585 175.328 0.045 0.000 1.086 239 H CA -0.141 55.950 56.048 0.071 0.000 1.198 239 H CB 2.370 32.163 29.762 0.052 0.000 1.490 239 H HN 0.870 nan 8.280 nan 0.000 0.504 240 G N 0.824 109.731 108.800 0.178 0.000 2.714 240 G HA2 0.243 4.203 3.960 0.000 0.000 0.292 240 G HA3 0.243 4.203 3.960 0.000 0.000 0.292 240 G C 0.435 175.389 174.900 0.090 0.000 1.308 240 G CA -0.742 44.417 45.100 0.098 0.000 0.964 240 G HN 0.413 nan 8.290 nan 0.000 0.484 241 K N -0.575 119.860 120.400 0.059 0.000 2.280 241 K HA -0.044 4.276 4.320 0.000 0.000 0.202 241 K C 1.680 178.318 176.600 0.062 0.000 1.047 241 K CA 1.004 57.321 56.287 0.050 0.000 0.942 241 K CB 0.068 32.589 32.500 0.034 0.000 0.739 241 K HN 0.330 nan 8.250 nan 0.000 0.457 242 K N -0.583 119.866 120.400 0.082 0.000 2.360 242 K HA 0.139 4.459 4.320 0.000 0.000 0.196 242 K C 0.550 177.245 176.600 0.159 0.000 1.049 242 K CA 0.055 56.407 56.287 0.109 0.000 1.049 242 K CB 1.495 34.066 32.500 0.119 0.000 0.881 242 K HN 0.137 nan 8.250 nan 0.000 0.542 243 G N -0.109 108.787 108.800 0.161 0.000 2.342 243 G HA2 0.251 4.211 3.960 0.000 0.000 0.297 243 G HA3 0.251 4.211 3.960 0.000 0.000 0.297 243 G C -1.497 173.535 174.900 0.221 0.000 1.313 243 G CA -0.658 44.567 45.100 0.207 0.000 0.830 243 G HN -0.072 nan 8.290 nan 0.000 0.506 244 S N -1.053 114.793 115.700 0.242 0.000 2.568 244 S HA 0.807 5.277 4.470 0.000 0.000 0.293 244 S C -1.618 173.106 174.600 0.207 0.000 1.089 244 S CA -0.469 57.874 58.200 0.239 0.000 0.945 244 S CB 1.860 65.252 63.200 0.320 0.000 1.077 244 S HN 0.940 nan 8.310 nan 0.000 0.485 245 F N 2.980 122.914 119.950 -0.026 0.000 2.518 245 F HA 0.696 5.224 4.527 0.000 0.000 0.323 245 F C -1.671 174.103 175.800 -0.044 0.000 1.129 245 F CA -0.867 57.118 58.000 -0.025 0.000 0.920 245 F CB 0.710 39.678 39.000 -0.054 0.000 1.160 245 F HN 0.323 nan 8.300 nan 0.000 0.440 246 I N 5.318 125.426 120.570 -0.771 0.000 2.498 246 I HA 0.392 4.562 4.170 0.000 0.000 0.290 246 I C -1.157 174.485 176.117 -0.792 0.000 1.032 246 I CA -0.834 60.107 61.300 -0.599 0.000 1.073 246 I CB 1.819 39.682 38.000 -0.227 0.000 1.251 246 I HN 0.533 nan 8.210 nan 0.000 0.426 247 K N 5.788 125.869 120.400 -0.532 0.000 2.545 247 K HA 0.474 4.795 4.320 0.000 0.000 0.252 247 K C -1.939 174.586 176.600 -0.125 0.000 0.948 247 K CA -0.377 55.761 56.287 -0.249 0.000 0.827 247 K CB 0.955 33.444 32.500 -0.018 0.000 1.128 247 K HN 0.319 nan 8.250 nan 0.000 0.429 248 Y N 2.064 122.327 120.300 -0.063 0.000 2.361 248 Y HA 0.634 5.184 4.550 0.000 0.000 0.332 248 Y C 0.825 176.712 175.900 -0.021 0.000 1.101 248 Y CA 0.520 58.593 58.100 -0.045 0.000 1.137 248 Y CB 2.312 40.737 38.460 -0.058 0.000 1.207 248 Y HN 0.840 nan 8.280 nan 0.000 0.463 249 G N 2.911 111.783 108.800 0.121 0.000 2.788 249 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 249 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 249 G C -1.620 173.302 174.900 0.038 0.000 1.147 249 G CA -0.799 44.340 45.100 0.064 0.000 0.755 249 G HN 0.770 nan 8.290 nan 0.000 0.634 250 I N 1.272 121.839 120.570 -0.006 0.000 2.707 250 I HA 0.449 4.619 4.170 0.000 0.000 0.309 250 I C 0.712 176.849 176.117 0.034 0.000 1.001 250 I CA -1.047 60.248 61.300 -0.008 0.000 1.129 250 I CB 1.318 39.232 38.000 -0.144 0.000 1.308 250 I HN 0.798 nan 8.210 nan 0.000 0.466 251 D N 4.561 125.009 120.400 0.081 0.000 2.629 251 D HA -0.124 4.516 4.640 0.000 0.000 0.228 251 D C -0.006 176.308 176.300 0.023 0.000 1.127 251 D CA 0.480 54.521 54.000 0.068 0.000 0.855 251 D CB 0.988 41.857 40.800 0.115 0.000 1.180 251 D HN 0.484 nan 8.370 nan 0.000 0.484 252 Q N 2.443 122.220 119.800 -0.038 0.000 2.319 252 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 252 Q C 1.579 177.475 176.000 -0.174 0.000 0.896 252 Q CA 0.183 55.938 55.803 -0.079 0.000 0.942 252 Q CB 0.381 29.060 28.738 -0.098 0.000 1.083 252 Q HN 0.626 nan 8.270 nan 0.000 0.510 253 Q N 0.813 120.493 119.800 -0.200 0.000 2.077 253 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 253 Q C 1.867 177.884 176.000 0.029 0.000 0.989 253 Q CA 1.760 57.399 55.803 -0.273 0.000 0.853 253 Q CB -0.018 28.611 28.738 -0.181 0.000 0.907 253 Q HN 0.450 nan 8.270 nan 0.000 0.418 254 E N -0.047 120.292 120.200 0.230 0.000 2.077 254 E HA -0.179 4.171 4.350 0.000 0.000 0.193 254 E C 1.787 178.499 176.600 0.187 0.000 0.989 254 E CA 1.608 58.217 56.400 0.348 0.000 0.800 254 E CB 0.104 30.056 29.700 0.421 0.000 0.746 254 E HN 0.247 nan 8.360 nan 0.000 0.452 255 T N 0.092 114.704 114.554 0.097 0.000 2.684 255 T HA -0.145 4.205 4.350 0.000 0.000 0.267 255 T C 2.070 176.786 174.700 0.027 0.000 1.036 255 T CA 1.426 63.560 62.100 0.057 0.000 1.148 255 T CB -0.273 68.606 68.868 0.020 0.000 0.863 255 T HN 0.104 nan 8.240 nan 0.000 0.436 256 S N 1.246 116.916 115.700 -0.049 0.000 2.356 256 S HA 0.006 4.476 4.470 0.000 0.000 0.223 256 S C 2.069 176.724 174.600 0.092 0.000 1.032 256 S CA 0.954 59.130 58.200 -0.039 0.000 1.005 256 S CB -0.522 62.502 63.200 -0.293 0.000 0.867 256 S HN 0.365 nan 8.310 nan 0.000 0.449 257 L N 1.184 122.496 121.223 0.149 0.000 2.042 257 L HA -0.180 4.160 4.340 0.000 0.000 0.210 257 L C 2.398 179.310 176.870 0.069 0.000 1.076 257 L CA 1.359 56.291 54.840 0.154 0.000 0.749 257 L CB -0.543 41.615 42.059 0.167 0.000 0.893 257 L HN 0.250 nan 8.230 nan 0.000 0.432 258 K N 0.188 120.631 120.400 0.071 0.000 2.147 258 K HA -0.067 4.253 4.320 0.000 0.000 0.205 258 K C 1.746 178.372 176.600 0.045 0.000 1.049 258 K CA 1.216 57.535 56.287 0.053 0.000 0.936 258 K CB -0.189 32.358 32.500 0.079 0.000 0.722 258 K HN 0.278 nan 8.250 nan 0.000 0.446 259 A N 1.384 124.234 122.820 0.050 0.000 2.327 259 A HA 0.049 4.369 4.320 0.000 0.000 0.228 259 A C -0.390 177.219 177.584 0.042 0.000 1.275 259 A CA -0.087 51.974 52.037 0.042 0.000 0.875 259 A CB -0.591 18.433 19.000 0.039 0.000 0.925 259 A HN 0.472 nan 8.150 nan 0.000 0.493 260 N N -1.163 117.562 118.700 0.041 0.000 2.740 260 N HA -0.158 4.582 4.740 0.000 0.000 0.248 260 N C -0.317 175.220 175.510 0.046 0.000 1.062 260 N CA 1.191 54.260 53.050 0.032 0.000 0.704 260 N CB -1.529 36.967 38.487 0.016 0.000 0.968 260 N HN 0.667 nan 8.380 nan 0.000 0.547 264 G N 0.550 109.081 108.800 -0.448 0.000 2.347 264 G HA2 -0.243 3.717 3.960 0.000 0.000 0.247 264 G HA3 -0.243 3.717 3.960 0.000 0.000 0.247 264 G C 0.175 175.010 174.900 -0.108 0.000 1.037 264 G CA 0.523 45.514 45.100 -0.181 0.000 0.622 264 G HN 0.739 nan 8.290 nan 0.000 0.521 265 E N 2.505 122.621 120.200 -0.139 0.000 2.392 265 E HA 0.348 4.698 4.350 0.000 0.000 0.259 265 E C -1.987 174.641 176.600 0.047 0.000 1.108 265 E CA -1.173 55.203 56.400 -0.040 0.000 0.916 265 E CB 0.511 30.187 29.700 -0.041 0.000 0.989 265 E HN 0.298 nan 8.360 nan 0.000 0.432 266 P HA -0.068 nan 4.420 nan 0.000 0.264 266 P C 0.452 177.805 177.300 0.087 0.000 1.193 266 P CA 0.540 63.675 63.100 0.058 0.000 0.763 266 P CB 0.439 32.159 31.700 0.034 0.000 0.810 267 G N 2.314 111.168 108.800 0.090 0.000 2.153 267 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 267 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 267 G C -0.197 174.769 174.900 0.110 0.000 0.994 267 G CA -0.266 44.882 45.100 0.080 0.000 0.698 267 G HN 0.566 nan 8.290 nan 0.000 0.521 268 F N 1.067 121.020 119.950 0.006 0.000 2.456 268 F HA 0.476 5.004 4.527 0.000 0.000 0.358 268 F C 1.178 176.989 175.800 0.018 0.000 1.095 268 F CA 0.345 58.350 58.000 0.008 0.000 1.216 268 F CB 0.846 39.844 39.000 -0.004 0.000 1.125 268 F HN 1.445 nan 8.300 nan 0.000 0.549 269 A N 3.878 126.279 122.820 -0.698 0.000 2.860 269 A HA -0.081 4.239 4.320 0.000 0.000 0.267 269 A C 0.646 178.127 177.584 -0.172 0.000 1.421 269 A CA 0.549 52.295 52.037 -0.486 0.000 0.831 269 A CB -2.493 16.244 19.000 -0.438 0.000 1.041 269 A HN 1.983 nan 8.150 nan 0.000 0.623 270 A N 0.177 122.932 122.820 -0.109 0.000 2.561 270 A HA 0.414 4.734 4.320 0.000 0.000 0.251 270 A C 0.393 177.956 177.584 -0.036 0.000 1.062 270 A CA 1.129 53.142 52.037 -0.039 0.000 0.761 270 A CB 0.020 19.008 19.000 -0.019 0.000 0.986 270 A HN 0.705 nan 8.150 nan 0.000 0.510 271 D N 1.802 122.193 120.400 -0.014 0.000 2.686 271 D HA 0.244 4.884 4.640 0.000 0.000 0.249 271 D C -0.689 175.617 176.300 0.009 0.000 1.260 271 D CA -0.386 53.612 54.000 -0.003 0.000 0.910 271 D CB 1.301 42.104 40.800 0.004 0.000 1.323 271 D HN 0.490 nan 8.370 nan 0.000 0.561 272 D N 1.314 121.719 120.400 0.008 0.000 2.363 272 D HA 0.021 4.661 4.640 0.000 0.000 0.214 272 D C 0.869 177.176 176.300 0.013 0.000 1.093 272 D CA 0.095 54.100 54.000 0.009 0.000 0.837 272 D CB 0.630 41.431 40.800 0.002 0.000 0.948 272 D HN 0.364 nan 8.370 nan 0.000 0.507 273 S N 0.399 116.113 115.700 0.023 0.000 2.669 273 S HA 0.552 5.022 4.470 0.000 0.000 0.270 273 S C 0.146 174.771 174.600 0.042 0.000 1.225 273 S CA -0.596 57.624 58.200 0.033 0.000 0.991 273 S CB 2.000 65.232 63.200 0.053 0.000 0.987 273 S HN 0.010 nan 8.310 nan 0.000 0.552 274 V N -2.504 117.437 119.914 0.045 0.000 3.049 274 V HA 0.910 5.030 4.120 0.000 0.000 0.309 274 V C 0.134 176.255 176.094 0.045 0.000 1.148 274 V CA -0.664 61.667 62.300 0.051 0.000 0.990 274 V CB 1.200 33.047 31.823 0.039 0.000 1.039 274 V HN 1.231 nan 8.190 nan 0.000 0.430 275 G N 0.953 109.796 108.800 0.072 0.000 2.377 275 G HA2 0.590 4.550 3.960 0.000 0.000 0.299 275 G HA3 0.590 4.550 3.960 0.000 0.000 0.299 275 G C -0.769 174.116 174.900 -0.024 0.000 1.150 275 G CA -0.643 44.450 45.100 -0.012 0.000 0.847 275 G HN 1.023 nan 8.290 nan 0.000 0.501 276 V N 2.399 122.198 119.914 -0.191 0.000 2.472 276 V HA 0.509 4.629 4.120 0.000 0.000 0.290 276 V C -0.366 175.731 176.094 0.005 0.000 1.037 276 V CA -0.707 61.560 62.300 -0.054 0.000 0.908 276 V CB 1.439 33.234 31.823 -0.047 0.000 0.985 276 V HN 0.585 nan 8.190 nan 0.000 0.454 277 L N 4.357 125.667 121.223 0.146 0.000 2.404 277 L HA 0.590 4.930 4.340 0.000 0.000 0.272 277 L C -0.580 176.455 176.870 0.276 0.000 0.980 277 L CA 0.051 55.040 54.840 0.248 0.000 0.836 277 L CB 1.691 43.912 42.059 0.270 0.000 1.238 277 L HN 0.806 nan 8.230 nan 0.000 0.408 278 E N 4.221 124.582 120.200 0.269 0.000 2.216 278 E HA 0.525 4.875 4.350 0.000 0.000 0.260 278 E C -1.854 174.930 176.600 0.306 0.000 0.880 278 E CA -0.548 55.991 56.400 0.231 0.000 0.765 278 E CB 1.184 30.958 29.700 0.124 0.000 1.174 278 E HN 0.514 nan 8.360 nan 0.000 0.417 279 Y N 0.488 120.822 120.300 0.057 0.000 2.689 279 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 279 Y C -1.607 174.315 175.900 0.036 0.000 1.190 279 Y CA -1.344 56.786 58.100 0.050 0.000 1.063 279 Y CB 0.632 39.122 38.460 0.050 0.000 1.294 279 Y HN 0.044 nan 8.280 nan 0.000 0.466 280 V N 3.673 123.602 119.914 0.025 0.000 2.347 280 V HA 0.269 4.390 4.120 0.000 0.000 0.280 280 V C -0.025 176.082 176.094 0.021 0.000 1.021 280 V CA -0.881 61.384 62.300 -0.059 0.000 0.847 280 V CB 0.391 32.223 31.823 0.014 0.000 0.990 280 V HN 0.914 nan 8.190 nan 0.000 0.444 281 N N 2.996 121.641 118.700 -0.091 0.000 2.347 281 N HA 0.107 4.847 4.740 0.000 0.000 0.253 281 N C 0.219 175.762 175.510 0.056 0.000 1.274 281 N CA -0.738 52.347 53.050 0.058 0.000 0.941 281 N CB 0.952 39.442 38.487 0.004 0.000 1.200 281 N HN 0.488 nan 8.380 nan 0.000 0.514 282 D N 0.396 120.839 120.400 0.072 0.000 2.149 282 D HA -0.185 4.455 4.640 0.000 0.000 0.194 282 D C 0.954 177.269 176.300 0.025 0.000 1.001 282 D CA 1.799 55.827 54.000 0.046 0.000 0.849 282 D CB -0.164 40.662 40.800 0.043 0.000 0.939 282 D HN 0.614 nan 8.370 nan 0.000 0.449 283 E N -0.606 119.603 120.200 0.015 0.000 2.511 283 E HA 0.174 4.524 4.350 0.000 0.000 0.196 283 E C 1.393 177.990 176.600 -0.004 0.000 1.066 283 E CA 0.580 56.982 56.400 0.004 0.000 0.871 283 E CB -0.151 29.548 29.700 -0.001 0.000 0.863 283 E HN 0.349 nan 8.360 nan 0.000 0.520 284 G N -0.232 108.565 108.800 -0.004 0.000 2.143 284 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 284 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 284 G C 0.163 175.046 174.900 -0.029 0.000 0.981 284 G CA 0.267 45.361 45.100 -0.010 0.000 0.665 284 G HN 0.190 nan 8.290 nan 0.000 0.528 285 V N 1.310 121.195 119.914 -0.049 0.000 2.439 285 V HA 0.528 4.648 4.120 0.000 0.000 0.282 285 V C 0.948 176.967 176.094 -0.125 0.000 1.039 285 V CA -0.076 62.182 62.300 -0.070 0.000 0.913 285 V CB 1.623 33.408 31.823 -0.064 0.000 0.983 285 V HN 0.277 nan 8.190 nan 0.000 0.460 286 T N 5.048 119.536 114.554 -0.111 0.000 2.779 286 T HA 0.376 4.726 4.350 0.000 0.000 0.296 286 T C -0.089 174.493 174.700 -0.197 0.000 0.938 286 T CA 0.017 62.028 62.100 -0.149 0.000 1.119 286 T CB 0.622 69.443 68.868 -0.079 0.000 0.891 286 T HN 0.401 nan 8.240 nan 0.000 0.526 287 V N 4.555 124.251 119.914 -0.363 0.000 2.628 287 V HA 0.598 4.718 4.120 0.000 0.000 0.306 287 V C 0.144 176.115 176.094 -0.205 0.000 1.045 287 V CA -1.030 61.068 62.300 -0.336 0.000 0.905 287 V CB 2.050 33.556 31.823 -0.529 0.000 0.997 287 V HN 0.706 nan 8.190 nan 0.000 0.436 288 R N 2.443 122.914 120.500 -0.048 0.000 2.476 288 R HA 0.604 4.944 4.340 0.000 0.000 0.305 288 R C -0.974 175.379 176.300 0.088 0.000 0.965 288 R CA -0.428 55.702 56.100 0.049 0.000 0.867 288 R CB 1.709 32.027 30.300 0.030 0.000 1.176 288 R HN 0.862 nan 8.270 nan 0.000 0.447 289 E N 2.054 122.345 120.200 0.152 0.000 2.256 289 E HA 0.283 4.633 4.350 0.000 0.000 0.267 289 E C -0.772 175.895 176.600 0.112 0.000 0.892 289 E CA -0.824 55.658 56.400 0.137 0.000 0.775 289 E CB 2.449 32.261 29.700 0.186 0.000 1.207 289 E HN 0.460 nan 8.360 nan 0.000 0.420 293 P HA -0.047 nan 4.420 nan 0.000 0.263 293 P C -0.400 176.928 177.300 0.047 0.000 1.175 293 P CA 0.099 63.239 63.100 0.065 0.000 0.761 293 P CB 0.516 32.255 31.700 0.065 0.000 0.794 297 D N 0.054 120.494 120.400 0.068 0.000 2.318 297 D HA 0.197 4.837 4.640 0.000 0.000 0.233 297 D C 0.105 176.385 176.300 -0.032 0.000 1.348 297 D CA -0.586 53.446 54.000 0.054 0.000 0.983 297 D CB 0.612 41.449 40.800 0.062 0.000 1.416 297 D HN 0.190 nan 8.370 nan 0.000 0.558 298 Y N 1.753 121.945 120.300 -0.180 0.000 2.384 298 Y HA 0.042 4.593 4.550 0.000 0.000 0.289 298 Y C 2.387 178.029 175.900 -0.430 0.000 1.152 298 Y CA 1.378 59.242 58.100 -0.393 0.000 1.258 298 Y CB -0.508 37.520 38.460 -0.719 0.000 0.979 298 Y HN 0.539 nan 8.280 nan 0.000 0.549 299 G N -0.129 108.531 108.800 -0.235 0.000 2.448 299 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 299 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 299 G C 1.800 176.681 174.900 -0.031 0.000 1.127 299 G CA 0.417 45.557 45.100 0.067 0.000 0.766 299 G HN 0.333 nan 8.290 nan 0.000 0.552 300 R N -0.237 120.074 120.500 -0.315 0.000 2.249 300 R HA -0.024 4.316 4.340 0.000 0.000 0.230 300 R C 2.440 178.389 176.300 -0.585 0.000 1.121 300 R CA 0.668 56.411 56.100 -0.595 0.000 0.997 300 R CB -0.302 29.259 30.300 -1.231 0.000 0.867 300 R HN 0.331 nan 8.270 nan 0.000 0.465 301 V N -0.086 119.571 119.914 -0.429 0.000 2.295 301 V HA -0.269 3.851 4.120 0.000 0.000 0.246 301 V C 1.653 177.509 176.094 -0.396 0.000 1.049 301 V CA 1.747 63.778 62.300 -0.447 0.000 1.024 301 V CB -0.509 31.190 31.823 -0.206 0.000 0.648 301 V HN 0.263 nan 8.190 nan 0.000 0.447 302 Y N 0.434 120.657 120.300 -0.129 0.000 2.293 302 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 302 Y C 2.455 178.499 175.900 0.241 0.000 1.137 302 Y CA 1.383 59.445 58.100 -0.063 0.000 1.202 302 Y CB -0.351 37.929 38.460 -0.300 0.000 0.990 302 Y HN 0.333 nan 8.280 nan 0.000 0.537 303 D N -0.372 120.174 120.400 0.242 0.000 2.178 303 D HA -0.124 4.517 4.640 0.000 0.000 0.202 303 D C 2.181 178.621 176.300 0.233 0.000 0.974 303 D CA 1.255 55.402 54.000 0.246 0.000 0.841 303 D CB -0.294 40.560 40.800 0.090 0.000 0.953 303 D HN 0.371 nan 8.370 nan 0.000 0.478 304 A N 0.874 123.747 122.820 0.088 0.000 1.930 304 A HA -0.059 4.261 4.320 0.000 0.000 0.215 304 A C 2.114 179.792 177.584 0.155 0.000 1.176 304 A CA 0.486 52.579 52.037 0.093 0.000 0.632 304 A CB -0.375 18.613 19.000 -0.021 0.000 0.819 304 A HN 0.101 nan 8.150 nan 0.000 0.445 305 L N -1.478 119.835 121.223 0.149 0.000 2.083 305 L HA -0.169 4.171 4.340 0.000 0.000 0.209 305 L C 2.382 179.475 176.870 0.371 0.000 1.083 305 L CA 1.935 56.926 54.840 0.252 0.000 0.752 305 L CB -1.610 40.586 42.059 0.228 0.000 0.899 305 L HN 0.635 nan 8.230 nan 0.000 0.433 306 Y N 0.899 121.425 120.300 0.376 0.000 2.181 306 Y HA -0.323 4.227 4.550 0.000 0.000 0.288 306 Y C 2.882 178.779 175.900 -0.004 0.000 1.146 306 Y CA 2.013 60.181 58.100 0.113 0.000 1.164 306 Y CB -0.079 38.437 38.460 0.093 0.000 0.982 306 Y HN 0.165 nan 8.280 nan 0.000 0.515 307 Q N -0.353 119.551 119.800 0.174 0.000 2.061 307 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 307 Q C 2.270 178.285 176.000 0.024 0.000 0.984 307 Q CA 2.774 58.651 55.803 0.124 0.000 0.846 307 Q CB -0.642 28.221 28.738 0.209 0.000 0.902 307 Q HN 0.477 nan 8.270 nan 0.000 0.421 308 T N 0.308 114.900 114.554 0.064 0.000 2.674 308 T HA -0.090 4.261 4.350 0.000 0.000 0.265 308 T C 1.770 176.459 174.700 -0.019 0.000 1.039 308 T CA 1.462 63.596 62.100 0.056 0.000 1.150 308 T CB -0.256 68.679 68.868 0.112 0.000 0.864 308 T HN 0.226 nan 8.240 nan 0.000 0.427 309 I N 0.972 121.505 120.570 -0.062 0.000 2.202 309 I HA -0.144 4.026 4.170 0.000 0.000 0.242 309 I C 2.627 178.583 176.117 -0.268 0.000 1.091 309 I CA 1.169 62.395 61.300 -0.125 0.000 1.368 309 I CB -0.524 37.415 38.000 -0.101 0.000 1.058 309 I HN 0.258 nan 8.210 nan 0.000 0.410 310 T N -1.158 113.082 114.554 -0.522 0.000 2.937 310 T HA -0.036 4.314 4.350 0.000 0.000 0.260 310 T C 1.266 175.611 174.700 -0.591 0.000 1.051 310 T CA 1.025 62.684 62.100 -0.734 0.000 1.141 310 T CB -0.058 67.973 68.868 -1.395 0.000 0.879 310 T HN 0.313 nan 8.240 nan 0.000 0.459 311 H N -0.674 118.308 119.070 -0.146 0.000 2.785 311 H HA 0.411 4.967 4.556 0.000 0.000 0.268 311 H C 1.734 177.044 175.328 -0.031 0.000 1.153 311 H CA 0.105 56.112 56.048 -0.067 0.000 1.111 311 H CB 0.310 30.051 29.762 -0.035 0.000 1.633 311 H HN 0.443 nan 8.280 nan 0.000 0.576 312 G N 1.386 110.213 108.800 0.045 0.000 2.175 312 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 312 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 312 G C 0.737 175.676 174.900 0.066 0.000 0.979 312 G CA 0.369 45.497 45.100 0.046 0.000 0.663 312 G HN 0.718 nan 8.290 nan 0.000 0.533 313 A N 1.262 124.137 122.820 0.092 0.000 2.531 313 A HA 0.532 4.852 4.320 0.000 0.000 0.236 313 A C -0.485 177.154 177.584 0.092 0.000 1.062 313 A CA 0.098 52.195 52.037 0.099 0.000 0.760 313 A CB 0.152 19.230 19.000 0.130 0.000 0.995 313 A HN 0.419 nan 8.150 nan 0.000 0.501 314 P HA -0.040 nan 4.420 nan 0.000 0.269 314 P C -0.372 176.998 177.300 0.117 0.000 1.217 314 P CA -0.214 62.934 63.100 0.079 0.000 0.783 314 P CB 0.328 32.062 31.700 0.058 0.000 0.898 315 N N 0.735 119.504 118.700 0.114 0.000 2.492 315 N HA -0.066 4.674 4.740 0.000 0.000 0.262 315 N C 1.247 176.873 175.510 0.194 0.000 1.202 315 N CA -0.151 53.007 53.050 0.179 0.000 0.926 315 N CB -0.051 38.518 38.487 0.136 0.000 1.078 315 N HN 0.386 nan 8.380 nan 0.000 0.454 316 Y N 2.084 122.436 120.300 0.087 0.000 2.384 316 Y HA 0.092 4.642 4.550 0.000 0.000 0.289 316 Y C -0.128 175.799 175.900 0.045 0.000 1.152 316 Y CA 0.332 58.492 58.100 0.100 0.000 1.258 316 Y CB -0.480 38.089 38.460 0.181 0.000 0.979 316 Y HN 0.123 nan 8.280 nan 0.000 0.549 317 V N 3.563 123.170 119.914 -0.512 0.000 2.378 317 V HA 0.221 4.342 4.120 0.000 0.000 0.288 317 V C -0.146 175.795 176.094 -0.255 0.000 1.016 317 V CA -1.586 60.396 62.300 -0.530 0.000 0.840 317 V CB 1.446 32.807 31.823 -0.771 0.000 0.994 317 V HN 0.105 nan 8.190 nan 0.000 0.431 318 K N 3.023 123.304 120.400 -0.198 0.000 2.382 318 K HA 0.124 4.444 4.320 0.000 0.000 0.275 318 K C 1.199 177.661 176.600 -0.229 0.000 1.009 318 K CA -0.136 56.050 56.287 -0.168 0.000 0.970 318 K CB 1.437 33.858 32.500 -0.131 0.000 0.934 318 K HN 0.772 nan 8.250 nan 0.000 0.479 319 E N 1.795 121.807 120.200 -0.313 0.000 2.085 319 E HA -0.251 4.099 4.350 0.000 0.000 0.194 319 E C 1.715 178.081 176.600 -0.391 0.000 0.994 319 E CA 2.047 58.097 56.400 -0.583 0.000 0.801 319 E CB 0.099 29.333 29.700 -0.776 0.000 0.743 319 E HN 0.689 nan 8.360 nan 0.000 0.453 320 S N 0.294 115.843 115.700 -0.252 0.000 2.383 320 S HA -0.216 4.254 4.470 0.000 0.000 0.229 320 S C 1.736 176.263 174.600 -0.122 0.000 1.030 320 S CA 1.442 59.547 58.200 -0.158 0.000 1.002 320 S CB -0.399 62.736 63.200 -0.108 0.000 0.829 320 S HN 0.357 nan 8.310 nan 0.000 0.467 321 E N 0.845 120.964 120.200 -0.134 0.000 2.150 321 E HA -0.052 4.298 4.350 0.000 0.000 0.193 321 E C 2.120 178.645 176.600 -0.124 0.000 0.985 321 E CA 1.192 57.522 56.400 -0.115 0.000 0.814 321 E CB -0.350 29.267 29.700 -0.139 0.000 0.752 321 E HN 0.467 nan 8.360 nan 0.000 0.466 322 V N 1.453 121.279 119.914 -0.147 0.000 2.323 322 V HA -0.221 3.899 4.120 0.000 0.000 0.244 322 V C 2.277 178.341 176.094 -0.049 0.000 1.041 322 V CA 1.368 63.592 62.300 -0.126 0.000 1.025 322 V CB -0.436 31.324 31.823 -0.106 0.000 0.656 322 V HN 0.253 nan 8.190 nan 0.000 0.451 323 L N -0.346 120.861 121.223 -0.027 0.000 2.093 323 L HA -0.143 4.197 4.340 0.000 0.000 0.208 323 L C 2.654 179.519 176.870 -0.008 0.000 1.085 323 L CA 1.769 56.620 54.840 0.018 0.000 0.755 323 L CB -1.082 40.980 42.059 0.005 0.000 0.904 323 L HN 0.338 nan 8.230 nan 0.000 0.435 324 T N -0.554 113.980 114.554 -0.032 0.000 2.708 324 T HA -0.234 4.116 4.350 0.000 0.000 0.266 324 T C 1.684 176.363 174.700 -0.035 0.000 1.037 324 T CA 2.003 64.089 62.100 -0.024 0.000 1.146 324 T CB -0.397 68.460 68.868 -0.018 0.000 0.865 324 T HN 0.403 nan 8.240 nan 0.000 0.435 325 N N 0.085 118.747 118.700 -0.063 0.000 2.069 325 N HA -0.119 4.621 4.740 0.000 0.000 0.191 325 N C 1.752 177.177 175.510 -0.142 0.000 1.031 325 N CA 0.851 53.836 53.050 -0.109 0.000 0.852 325 N CB -0.140 38.264 38.487 -0.139 0.000 1.018 325 N HN 0.090 nan 8.380 nan 0.000 0.423 326 L N 1.565 122.735 121.223 -0.088 0.000 2.083 326 L HA -0.078 4.262 4.340 0.000 0.000 0.209 326 L C 2.278 179.123 176.870 -0.042 0.000 1.083 326 L CA 1.531 56.334 54.840 -0.063 0.000 0.752 326 L CB -0.799 41.282 42.059 0.038 0.000 0.899 326 L HN 0.284 nan 8.230 nan 0.000 0.433 327 E N -0.402 119.792 120.200 -0.011 0.000 2.072 327 E HA -0.193 4.157 4.350 0.000 0.000 0.191 327 E C 2.342 178.964 176.600 0.037 0.000 0.985 327 E CA 0.968 57.381 56.400 0.022 0.000 0.801 327 E CB -0.030 29.686 29.700 0.027 0.000 0.750 327 E HN 0.482 nan 8.360 nan 0.000 0.452 328 I N 0.943 121.526 120.570 0.022 0.000 2.226 328 I HA -0.295 3.875 4.170 0.000 0.000 0.245 328 I C 2.403 178.584 176.117 0.108 0.000 1.100 328 I CA 0.824 62.196 61.300 0.120 0.000 1.374 328 I CB -0.209 37.840 38.000 0.083 0.000 1.057 328 I HN 0.208 nan 8.210 nan 0.000 0.413 329 L N 0.381 121.478 121.223 -0.210 0.000 2.012 329 L HA -0.233 4.107 4.340 0.000 0.000 0.210 329 L C 2.584 179.407 176.870 -0.080 0.000 1.073 329 L CA 1.624 56.132 54.840 -0.553 0.000 0.748 329 L CB -0.606 40.764 42.059 -1.149 0.000 0.891 329 L HN 0.290 nan 8.230 nan 0.000 0.431 330 E N -0.173 120.058 120.200 0.051 0.000 2.072 330 E HA -0.177 4.173 4.350 0.000 0.000 0.191 330 E C 2.232 178.941 176.600 0.181 0.000 0.985 330 E CA 0.753 57.285 56.400 0.219 0.000 0.801 330 E CB -0.091 29.697 29.700 0.146 0.000 0.750 330 E HN 0.443 nan 8.360 nan 0.000 0.452 331 R N 0.430 120.983 120.500 0.088 0.000 2.237 331 R HA -0.043 4.297 4.340 0.000 0.000 0.219 331 R C 2.236 178.358 176.300 -0.297 0.000 1.080 331 R CA 0.786 56.902 56.100 0.026 0.000 0.995 331 R CB -0.264 30.120 30.300 0.140 0.000 0.875 331 R HN 0.159 nan 8.270 nan 0.000 0.462 332 G N -0.320 108.098 108.800 -0.636 0.000 2.625 332 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 332 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 332 G C 0.717 174.992 174.900 -1.042 0.000 1.132 332 G CA 0.263 44.393 45.100 -1.617 0.000 0.782 332 G HN 0.223 nan 8.290 nan 0.000 0.538 333 F N -0.340 119.471 119.950 -0.231 0.000 2.688 333 F HA 0.329 4.856 4.527 0.000 0.000 0.310 333 F C 1.959 177.719 175.800 -0.068 0.000 1.098 333 F CA -0.500 57.442 58.000 -0.097 0.000 1.228 333 F CB 0.572 39.567 39.000 -0.008 0.000 1.042 333 F HN 0.117 nan 8.300 nan 0.000 0.557 334 E N 0.742 120.955 120.200 0.021 0.000 2.110 334 E HA -0.144 4.206 4.350 0.000 0.000 0.193 334 E C 0.778 177.392 176.600 0.024 0.000 0.988 334 E CA 1.004 57.424 56.400 0.034 0.000 0.804 334 E CB 0.148 29.862 29.700 0.024 0.000 0.745 334 E HN 0.459 nan 8.360 nan 0.000 0.458 335 Q N -0.907 118.888 119.800 -0.008 0.000 2.456 335 Q HA 0.613 4.953 4.340 0.000 0.000 0.284 335 Q C -1.116 174.872 176.000 -0.021 0.000 1.061 335 Q CA -0.868 54.935 55.803 0.000 0.000 0.799 335 Q CB 1.514 30.256 28.738 0.006 0.000 1.445 335 Q HN -0.041 nan 8.270 nan 0.000 0.411 336 A N 1.451 124.270 122.820 -0.002 0.000 2.531 336 A HA 0.207 4.527 4.320 0.000 0.000 0.236 336 A C 0.349 177.917 177.584 -0.027 0.000 1.062 336 A CA 0.342 52.375 52.037 -0.006 0.000 0.760 336 A CB 0.227 19.233 19.000 0.010 0.000 0.995 336 A HN 0.668 nan 8.150 nan 0.000 0.501 337 S N 2.629 118.302 115.700 -0.046 0.000 2.564 337 S HA 0.463 4.933 4.470 0.000 0.000 0.278 337 S C -1.740 172.854 174.600 -0.010 0.000 1.333 337 S CA -1.023 57.151 58.200 -0.044 0.000 1.048 337 S CB 0.059 63.215 63.200 -0.073 0.000 0.900 337 S HN 0.691 nan 8.310 nan 0.000 0.505 338 P HA 0.402 nan 4.420 nan 0.000 0.282 338 P C -1.168 176.148 177.300 0.025 0.000 1.249 338 P CA -0.470 62.638 63.100 0.012 0.000 0.806 338 P CB 1.311 33.019 31.700 0.014 0.000 0.984 339 S N 0.496 116.236 115.700 0.066 0.000 2.638 339 S HA 0.742 5.212 4.470 0.000 0.000 0.274 339 S C -0.861 173.818 174.600 0.131 0.000 1.157 339 S CA -0.587 57.665 58.200 0.087 0.000 0.826 339 S CB 1.618 64.867 63.200 0.081 0.000 1.139 339 S HN 0.435 nan 8.310 nan 0.000 0.474 340 T N 0.952 115.558 114.554 0.086 0.000 2.909 340 T HA 0.800 5.150 4.350 0.000 0.000 0.299 340 T C -0.559 174.182 174.700 0.067 0.000 1.073 340 T CA -0.481 61.639 62.100 0.033 0.000 0.999 340 T CB 1.380 70.205 68.868 -0.071 0.000 1.098 340 T HN 1.656 nan 8.240 nan 0.000 0.477 341 V N -0.711 119.247 119.914 0.072 0.000 3.159 341 V HA 0.988 5.108 4.120 0.000 0.000 0.308 341 V C -0.637 175.516 176.094 0.098 0.000 1.190 341 V CA -1.169 61.193 62.300 0.102 0.000 1.037 341 V CB 1.884 33.819 31.823 0.186 0.000 1.060 341 V HN 1.017 nan 8.190 nan 0.000 0.437 342 T N 0.420 115.032 114.554 0.097 0.000 2.809 342 T HA 0.726 5.076 4.350 0.000 0.000 0.284 342 T C -0.764 173.939 174.700 0.005 0.000 0.992 342 T CA -0.494 61.658 62.100 0.087 0.000 0.957 342 T CB 1.140 70.085 68.868 0.128 0.000 0.942 342 T HN 0.693 nan 8.240 nan 0.000 0.439 343 L N 3.568 124.757 121.223 -0.056 0.000 2.433 343 L HA 0.465 4.805 4.340 0.000 0.000 0.275 343 L C 1.589 178.429 176.870 -0.050 0.000 1.128 343 L CA 0.119 54.934 54.840 -0.043 0.000 0.875 343 L CB -0.354 41.665 42.059 -0.066 0.000 1.171 343 L HN 1.010 nan 8.230 nan 0.000 0.463 344 A N 5.008 127.816 122.820 -0.020 0.000 1.830 344 A HA -0.101 4.219 4.320 0.000 0.000 0.214 344 A C 1.304 178.874 177.584 -0.025 0.000 1.218 344 A CA 0.925 52.951 52.037 -0.018 0.000 0.628 344 A CB -0.392 18.606 19.000 -0.003 0.000 0.860 344 A HN 0.682 nan 8.150 nan 0.000 0.454 345 K N 0.000 120.391 120.400 -0.016 0.000 2.780 345 K HA 0.000 4.320 4.320 0.000 0.000 0.191 345 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 345 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543