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_E 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 0.000 176.065 176.094 -0.048 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.825 31.823 0.003 0.000 1.184 3 I N 5.774 126.255 120.570 -0.149 0.000 2.359 3 I HA 0.469 4.639 4.170 0.001 0.000 0.294 3 I C 0.451 176.623 176.117 0.092 0.000 0.987 3 I CA -0.405 60.801 61.300 -0.157 0.000 1.225 3 I CB 1.760 39.471 38.000 -0.480 0.000 1.366 3 I HN 0.636 nan 8.210 nan 0.000 0.466 4 N N 5.492 124.279 118.700 0.145 0.000 2.488 4 N HA 0.399 5.140 4.740 0.001 0.000 0.274 4 N C -0.736 174.933 175.510 0.265 0.000 1.111 4 N CA -0.442 52.755 53.050 0.246 0.000 0.974 4 N CB 0.969 39.576 38.487 0.200 0.000 1.089 4 N HN 0.623 nan 8.380 nan 0.000 0.465 5 C N 0.326 119.794 119.300 0.281 0.000 2.971 5 C HA 0.969 5.429 4.460 0.001 0.000 0.310 5 C C -0.543 174.501 174.990 0.090 0.000 1.285 5 C CA -0.849 58.289 59.018 0.200 0.000 1.593 5 C CB 0.688 28.578 27.740 0.251 0.000 2.076 5 C HN 0.710 nan 8.230 nan 0.000 0.472 6 A N 0.661 123.463 122.820 -0.029 0.000 2.486 6 A HA 0.862 5.183 4.320 0.001 0.000 0.300 6 A C -1.470 176.005 177.584 -0.181 0.000 1.048 6 A CA -0.308 51.736 52.037 0.011 0.000 0.696 6 A CB 0.861 19.921 19.000 0.100 0.000 1.278 6 A HN 0.793 nan 8.150 nan 0.000 0.405 7 F N 1.609 121.536 119.950 -0.040 0.000 2.443 7 F HA 0.533 5.061 4.527 0.001 0.000 0.335 7 F C 0.187 175.961 175.800 -0.043 0.000 1.104 7 F CA -0.754 57.207 58.000 -0.065 0.000 1.013 7 F CB 1.799 40.759 39.000 -0.068 0.000 1.136 7 F HN 0.258 nan 8.300 nan 0.000 0.470 8 I N 3.354 123.968 120.570 0.072 0.000 2.310 8 I HA 0.525 4.696 4.170 0.001 0.000 0.287 8 I C 0.325 176.494 176.117 0.086 0.000 1.073 8 I CA -0.516 60.800 61.300 0.028 0.000 1.216 8 I CB -0.101 37.759 38.000 -0.234 0.000 1.415 8 I HN 0.651 nan 8.210 nan 0.000 0.480 9 G N 5.483 114.361 108.800 0.130 0.000 2.742 9 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 9 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 9 G C -1.050 173.964 174.900 0.190 0.000 1.220 9 G CA -0.868 44.303 45.100 0.117 0.000 0.783 9 G HN 0.349 nan 8.290 nan 0.000 0.646 10 F N 2.820 122.753 119.950 -0.028 0.000 2.749 10 F HA 0.570 5.097 4.527 0.001 0.000 0.380 10 F C 1.007 176.791 175.800 -0.026 0.000 1.365 10 F CA 0.112 58.087 58.000 -0.041 0.000 1.186 10 F CB 0.235 39.233 39.000 -0.002 0.000 1.080 10 F HN 0.843 nan 8.300 nan 0.000 0.513 11 G N 0.934 109.693 108.800 -0.069 0.000 2.525 11 G HA2 0.202 4.162 3.960 0.001 0.000 0.287 11 G HA3 0.202 4.162 3.960 0.001 0.000 0.287 11 G C 0.699 175.512 174.900 -0.145 0.000 1.350 11 G CA -0.470 44.584 45.100 -0.076 0.000 1.039 11 G HN 0.200 nan 8.290 nan 0.000 0.513 12 K N -0.023 120.344 120.400 -0.054 0.000 2.127 12 K HA -0.175 4.146 4.320 0.001 0.000 0.208 12 K C 2.837 179.475 176.600 0.064 0.000 1.047 12 K CA 2.063 58.339 56.287 -0.019 0.000 0.927 12 K CB -0.535 31.999 32.500 0.057 0.000 0.716 12 K HN 0.453 nan 8.250 nan 0.000 0.450 13 S N -0.192 115.609 115.700 0.168 0.000 2.356 13 S HA -0.171 4.300 4.470 0.001 0.000 0.223 13 S C 2.118 176.908 174.600 0.317 0.000 1.032 13 S CA 1.733 60.153 58.200 0.368 0.000 1.005 13 S CB -1.032 62.356 63.200 0.314 0.000 0.867 13 S HN 0.260 nan 8.310 nan 0.000 0.449 14 T N 2.622 117.227 114.554 0.085 0.000 2.708 14 T HA -0.081 4.269 4.350 0.001 0.000 0.266 14 T C 2.199 176.809 174.700 -0.150 0.000 1.037 14 T CA 2.054 64.117 62.100 -0.062 0.000 1.146 14 T CB -1.027 67.722 68.868 -0.198 0.000 0.865 14 T HN 0.858 nan 8.240 nan 0.000 0.435 15 T N -0.097 114.284 114.554 -0.288 0.000 3.055 15 T HA 0.105 4.455 4.350 0.001 0.000 0.265 15 T C 1.821 176.453 174.700 -0.113 0.000 1.111 15 T CA 0.548 62.493 62.100 -0.257 0.000 1.118 15 T CB 0.124 68.738 68.868 -0.424 0.000 0.909 15 T HN 0.310 nan 8.240 nan 0.000 0.501 16 R N -0.703 119.727 120.500 -0.118 0.000 2.140 16 R HA 0.207 4.548 4.340 0.001 0.000 0.200 16 R C 1.207 177.340 176.300 -0.279 0.000 1.069 16 R CA 0.186 56.123 56.100 -0.273 0.000 1.088 16 R CB 0.218 30.224 30.300 -0.489 0.000 1.012 16 R HN 0.425 nan 8.270 nan 0.000 0.500 17 Y N -0.823 119.636 120.300 0.265 0.000 2.449 17 Y HA 0.261 4.811 4.550 0.001 0.000 0.254 17 Y C 1.745 177.809 175.900 0.275 0.000 1.140 17 Y CA 0.143 58.453 58.100 0.349 0.000 1.272 17 Y CB 0.387 38.977 38.460 0.217 0.000 1.114 17 Y HN 0.135 nan 8.280 nan 0.000 0.525 18 H N -1.989 117.295 119.070 0.357 0.000 2.311 18 H HA 0.081 4.637 4.556 0.001 0.000 0.289 18 H C 1.734 177.104 175.328 0.071 0.000 1.022 18 H CA 0.313 56.516 56.048 0.257 0.000 1.416 18 H CB -0.323 29.524 29.762 0.143 0.000 1.480 18 H HN 0.077 nan 8.280 nan 0.000 0.609 19 L N 1.528 122.748 121.223 -0.004 0.000 2.021 19 L HA -0.120 4.221 4.340 0.001 0.000 0.215 19 L C -0.679 176.177 176.870 -0.024 0.000 1.074 19 L CA 1.899 56.700 54.840 -0.064 0.000 0.760 19 L CB -1.721 40.339 42.059 0.002 0.000 0.889 19 L HN 0.209 nan 8.230 nan 0.000 0.433 20 P HA -0.204 nan 4.420 nan 0.000 0.216 20 P C 1.218 178.319 177.300 -0.333 0.000 1.150 20 P CA 1.581 64.533 63.100 -0.246 0.000 0.843 20 P CB -0.067 31.408 31.700 -0.375 0.000 0.787 21 Y N -1.760 118.525 120.300 -0.026 0.000 2.269 21 Y HA -0.067 4.483 4.550 0.001 0.000 0.294 21 Y C 2.364 178.194 175.900 -0.116 0.000 1.120 21 Y CA 0.621 58.699 58.100 -0.037 0.000 1.159 21 Y CB -1.276 37.225 38.460 0.069 0.000 1.024 21 Y HN -0.284 nan 8.280 nan 0.000 0.532 22 V N 0.326 120.199 119.914 -0.068 0.000 2.427 22 V HA -0.261 3.860 4.120 0.001 0.000 0.248 22 V C 2.046 178.127 176.094 -0.022 0.000 1.051 22 V CA 1.509 63.688 62.300 -0.202 0.000 1.048 22 V CB -0.695 30.951 31.823 -0.295 0.000 0.666 22 V HN 0.392 nan 8.190 nan 0.000 0.456 23 L N 0.254 121.473 121.223 -0.006 0.000 2.551 23 L HA -0.006 4.334 4.340 0.001 0.000 0.228 23 L C 1.804 178.660 176.870 -0.024 0.000 1.153 23 L CA 0.668 55.517 54.840 0.015 0.000 0.851 23 L CB -0.485 41.587 42.059 0.021 0.000 0.959 23 L HN 0.369 nan 8.230 nan 0.000 0.451 24 N N 0.529 119.208 118.700 -0.034 0.000 2.280 24 N HA 0.053 4.794 4.740 0.001 0.000 0.192 24 N C 0.549 176.060 175.510 0.002 0.000 1.109 24 N CA 0.356 53.379 53.050 -0.044 0.000 0.855 24 N CB 0.448 38.887 38.487 -0.080 0.000 0.974 24 N HN 0.313 nan 8.380 nan 0.000 0.482 25 R N 0.319 120.849 120.500 0.050 0.000 2.816 25 R HA 0.253 4.594 4.340 0.001 0.000 0.382 25 R C 0.844 177.224 176.300 0.134 0.000 1.140 25 R CA -0.156 56.007 56.100 0.106 0.000 1.050 25 R CB 0.500 30.926 30.300 0.211 0.000 1.396 25 R HN -0.047 nan 8.270 nan 0.000 0.583 26 K N 0.903 121.344 120.400 0.069 0.000 2.281 26 K HA -0.151 4.170 4.320 0.001 0.000 0.203 26 K C 0.476 177.109 176.600 0.054 0.000 1.046 26 K CA 1.661 57.989 56.287 0.069 0.000 0.938 26 K CB 0.122 32.622 32.500 0.000 0.000 0.737 26 K HN 0.350 nan 8.250 nan 0.000 0.458 27 D N -1.168 119.242 120.400 0.016 0.000 2.319 27 D HA -0.030 4.610 4.640 0.001 0.000 0.230 27 D C 1.121 177.380 176.300 -0.068 0.000 1.094 27 D CA 0.141 54.130 54.000 -0.018 0.000 0.856 27 D CB 0.718 41.500 40.800 -0.031 0.000 0.915 27 D HN -0.103 nan 8.370 nan 0.000 0.517 28 S N -1.904 113.756 115.700 -0.067 0.000 2.692 28 S HA 0.258 4.729 4.470 0.001 0.000 0.269 28 S C -1.077 173.323 174.600 -0.333 0.000 1.080 28 S CA -0.528 57.495 58.200 -0.295 0.000 1.058 28 S CB 0.271 63.205 63.200 -0.444 0.000 0.982 28 S HN 0.269 nan 8.310 nan 0.000 0.534 29 W N 1.475 122.832 121.300 0.095 0.000 3.032 29 W HA 0.563 5.223 4.660 0.001 0.000 0.335 29 W C -0.629 175.997 176.519 0.178 0.000 1.154 29 W CA -0.629 56.811 57.345 0.158 0.000 1.204 29 W CB 0.947 30.484 29.460 0.130 0.000 1.416 29 W HN 0.131 nan 8.180 nan 0.000 0.521 30 H N 1.709 120.981 119.070 0.336 0.000 2.744 30 H HA 0.487 5.044 4.556 0.001 0.000 0.339 30 H C -1.404 174.083 175.328 0.264 0.000 1.004 30 H CA -0.578 55.617 56.048 0.245 0.000 1.257 30 H CB 1.767 31.616 29.762 0.146 0.000 1.552 30 H HN 0.262 nan 8.280 nan 0.000 0.522 31 V N 6.101 125.866 119.914 -0.248 0.000 2.356 31 V HA 0.129 4.249 4.120 0.001 0.000 0.258 31 V C 1.245 177.068 176.094 -0.452 0.000 1.065 31 V CA 0.562 62.770 62.300 -0.153 0.000 0.935 31 V CB 0.155 31.980 31.823 0.003 0.000 1.061 31 V HN 0.911 nan 8.190 nan 0.000 0.484 32 A N 4.165 126.829 122.820 -0.261 0.000 1.903 32 A HA 0.107 4.428 4.320 0.001 0.000 0.213 32 A C 0.935 178.218 177.584 -0.501 0.000 1.185 32 A CA 0.957 52.815 52.037 -0.298 0.000 0.628 32 A CB 0.011 18.922 19.000 -0.148 0.000 0.830 32 A HN 0.762 nan 8.150 nan 0.000 0.446 33 H N -2.159 116.899 119.070 -0.020 0.000 2.928 33 H HA 0.622 5.179 4.556 0.001 0.000 0.371 33 H C -1.494 173.741 175.328 -0.156 0.000 1.186 33 H CA -0.776 55.233 56.048 -0.064 0.000 1.134 33 H CB 1.633 31.418 29.762 0.039 0.000 1.824 33 H HN 0.140 nan 8.280 nan 0.000 0.554 34 I N 2.684 123.146 120.570 -0.180 0.000 2.531 34 I HA 0.046 4.217 4.170 0.001 0.000 0.283 34 I C -0.950 175.093 176.117 -0.123 0.000 1.083 34 I CA -0.536 60.625 61.300 -0.232 0.000 1.071 34 I CB 1.571 39.119 38.000 -0.754 0.000 1.210 34 I HN 0.281 nan 8.210 nan 0.000 0.450 35 F N 8.418 128.305 119.950 -0.105 0.000 2.384 35 F HA 0.677 5.204 4.527 0.001 0.000 0.338 35 F C 0.193 175.970 175.800 -0.038 0.000 1.103 35 F CA 0.006 57.950 58.000 -0.093 0.000 1.157 35 F CB 0.518 39.440 39.000 -0.131 0.000 1.167 35 F HN 0.503 nan 8.300 nan 0.000 0.529 36 R N 5.268 125.093 120.500 -1.124 0.000 2.728 36 R HA 0.454 4.795 4.340 0.001 0.000 0.274 36 R C -0.755 175.049 176.300 -0.827 0.000 1.030 36 R CA -0.885 54.740 56.100 -0.792 0.000 0.876 36 R CB 1.225 31.382 30.300 -0.238 0.000 1.259 36 R HN 0.613 nan 8.270 nan 0.000 0.468 37 R N -0.267 119.939 120.500 -0.490 0.000 2.195 37 R HA 0.187 4.527 4.340 0.001 0.000 0.197 37 R C 0.887 177.113 176.300 -0.124 0.000 0.990 37 R CA 0.646 56.548 56.100 -0.329 0.000 1.048 37 R CB -0.123 29.971 30.300 -0.344 0.000 0.997 37 R HN 0.579 nan 8.270 nan 0.000 0.502 38 H N 0.023 119.036 119.070 -0.096 0.000 4.634 38 H HA 0.669 5.226 4.556 0.001 0.000 0.143 38 H C 0.634 175.914 175.328 -0.080 0.000 1.374 38 H CA 0.306 56.317 56.048 -0.061 0.000 1.270 38 H CB -0.033 29.714 29.762 -0.025 0.000 1.619 38 H HN 0.159 nan 8.280 nan 0.000 0.354 39 A N -0.863 122.028 122.820 0.119 0.000 3.168 39 A HA 0.549 4.870 4.320 0.001 0.000 0.286 39 A C -1.559 176.049 177.584 0.039 0.000 1.026 39 A CA -0.163 51.862 52.037 -0.020 0.000 0.563 39 A CB 0.867 19.817 19.000 -0.082 0.000 1.586 39 A HN 0.299 nan 8.150 nan 0.000 0.741 40 K N -0.921 119.461 120.400 -0.030 0.000 2.841 40 K HA 0.364 4.685 4.320 0.001 0.000 0.298 40 K C -2.735 173.860 176.600 -0.008 0.000 1.137 40 K CA -0.045 56.263 56.287 0.035 0.000 0.937 40 K CB 1.408 34.012 32.500 0.174 0.000 1.377 40 K HN 0.251 nan 8.250 nan 0.000 0.390 41 P HA -0.173 nan 4.420 nan 0.000 0.224 41 P C 0.183 177.521 177.300 0.063 0.000 1.142 41 P CA 1.203 64.312 63.100 0.015 0.000 0.778 41 P CB 0.536 32.249 31.700 0.022 0.000 0.764 42 E N 0.823 121.103 120.200 0.132 0.000 2.047 42 E HA -0.161 4.190 4.350 0.001 0.000 0.191 42 E C 2.047 178.787 176.600 0.233 0.000 0.987 42 E CA 1.109 57.700 56.400 0.318 0.000 0.799 42 E CB -0.742 29.199 29.700 0.403 0.000 0.752 42 E HN 0.429 nan 8.360 nan 0.000 0.449 43 E N 0.515 120.588 120.200 -0.212 0.000 2.086 43 E HA -0.269 4.081 4.350 0.001 0.000 0.205 43 E C 1.862 178.364 176.600 -0.164 0.000 1.027 43 E CA 1.270 57.298 56.400 -0.621 0.000 0.830 43 E CB -0.210 28.967 29.700 -0.872 0.000 0.751 43 E HN 0.239 nan 8.360 nan 0.000 0.456 44 Q N -0.164 119.586 119.800 -0.083 0.000 2.515 44 Q HA 0.082 4.422 4.340 0.001 0.000 0.212 44 Q C 0.168 176.198 176.000 0.050 0.000 0.970 44 Q CA 0.321 56.116 55.803 -0.014 0.000 0.941 44 Q CB 0.116 28.839 28.738 -0.024 0.000 0.998 44 Q HN 0.150 nan 8.270 nan 0.000 0.518 45 A N 1.585 124.482 122.820 0.127 0.000 2.401 45 A HA 0.250 4.570 4.320 0.001 0.000 0.259 45 A C -1.508 176.103 177.584 0.045 0.000 1.103 45 A CA -1.135 50.958 52.037 0.093 0.000 0.789 45 A CB 0.298 19.376 19.000 0.129 0.000 1.035 45 A HN -0.025 nan 8.150 nan 0.000 0.491 46 P HA -0.225 nan 4.420 nan 0.000 0.216 46 P C 1.346 178.633 177.300 -0.022 0.000 1.150 46 P CA 1.714 64.813 63.100 -0.002 0.000 0.843 46 P CB -0.206 31.484 31.700 -0.018 0.000 0.787 47 I N -5.546 114.927 120.570 -0.161 0.000 2.567 47 I HA -0.176 3.995 4.170 0.001 0.000 0.257 47 I C 0.989 177.005 176.117 -0.169 0.000 1.184 47 I CA 1.693 62.843 61.300 -0.249 0.000 1.451 47 I CB -0.934 36.777 38.000 -0.481 0.000 1.089 47 I HN -0.061 nan 8.210 nan 0.000 0.441 48 Y N 1.222 121.614 120.300 0.154 0.000 2.507 48 Y HA 0.214 4.764 4.550 0.001 0.000 0.254 48 Y C 2.618 178.565 175.900 0.078 0.000 1.171 48 Y CA -0.049 58.120 58.100 0.115 0.000 1.238 48 Y CB -0.448 38.150 38.460 0.230 0.000 1.148 48 Y HN 0.259 nan 8.280 nan 0.000 0.525 49 S N 0.033 115.867 115.700 0.223 0.000 2.442 49 S HA -0.221 4.250 4.470 0.001 0.000 0.236 49 S C 1.622 176.327 174.600 0.176 0.000 1.007 49 S CA 1.654 59.960 58.200 0.177 0.000 0.965 49 S CB -0.711 62.571 63.200 0.137 0.000 0.773 49 S HN 0.691 nan 8.310 nan 0.000 0.504 50 H N 0.100 119.240 119.070 0.117 0.000 2.553 50 H HA 0.428 4.984 4.556 0.001 0.000 0.265 50 H C 0.439 175.815 175.328 0.080 0.000 0.964 50 H CA -0.442 55.669 56.048 0.104 0.000 1.156 50 H CB -0.434 29.391 29.762 0.105 0.000 1.411 50 H HN 0.433 nan 8.280 nan 0.000 0.558 51 I N 1.989 122.318 120.570 -0.402 0.000 2.428 51 I HA 0.089 4.259 4.170 0.001 0.000 0.296 51 I C 0.005 176.032 176.117 -0.150 0.000 0.985 51 I CA -0.959 60.097 61.300 -0.406 0.000 1.260 51 I CB 1.103 38.730 38.000 -0.622 0.000 1.389 51 I HN 0.105 nan 8.210 nan 0.000 0.484 52 H N 6.014 124.919 119.070 -0.275 0.000 2.741 52 H HA 0.398 4.954 4.556 0.001 0.000 0.282 52 H C -1.371 173.870 175.328 -0.145 0.000 1.122 52 H CA -0.593 55.395 56.048 -0.100 0.000 1.293 52 H CB 0.163 29.896 29.762 -0.048 0.000 1.415 52 H HN 0.241 nan 8.280 nan 0.000 0.472 53 F N 3.497 123.199 119.950 -0.414 0.000 2.410 53 F HA 0.367 4.894 4.527 0.001 0.000 0.348 53 F C 1.039 176.517 175.800 -0.536 0.000 1.106 53 F CA 0.000 57.733 58.000 -0.446 0.000 1.163 53 F CB 1.584 40.350 39.000 -0.391 0.000 1.129 53 F HN 0.481 nan 8.300 nan 0.000 0.516 54 T N 0.522 114.921 114.554 -0.259 0.000 2.865 54 T HA 0.450 4.801 4.350 0.001 0.000 0.294 54 T C 0.112 174.796 174.700 -0.027 0.000 1.119 54 T CA -0.500 61.514 62.100 -0.142 0.000 1.007 54 T CB 1.534 70.346 68.868 -0.093 0.000 1.225 54 T HN 0.442 nan 8.240 nan 0.000 0.515 55 S N 1.238 116.976 115.700 0.063 0.000 2.730 55 S HA 0.245 4.715 4.470 0.001 0.000 0.244 55 S C -0.573 174.288 174.600 0.434 0.000 1.022 55 S CA -0.381 57.867 58.200 0.079 0.000 1.014 55 S CB 0.188 63.389 63.200 0.001 0.000 0.963 55 S HN 0.732 nan 8.310 nan 0.000 0.540 56 D N 1.556 122.163 120.400 0.345 0.000 2.460 56 D HA 0.291 4.931 4.640 0.001 0.000 0.232 56 D C 0.835 177.157 176.300 0.037 0.000 1.079 56 D CA -0.564 53.550 54.000 0.189 0.000 0.864 56 D CB 0.771 41.631 40.800 0.101 0.000 1.048 56 D HN -0.074 nan 8.370 nan 0.000 0.523 57 L N 3.810 124.880 121.223 -0.256 0.000 2.079 57 L HA -0.089 4.251 4.340 0.001 0.000 0.210 57 L C 1.237 177.940 176.870 -0.279 0.000 1.081 57 L CA 1.914 56.408 54.840 -0.577 0.000 0.752 57 L CB -0.426 41.193 42.059 -0.733 0.000 0.896 57 L HN 0.435 nan 8.230 nan 0.000 0.433 58 D N -0.512 119.790 120.400 -0.163 0.000 2.133 58 D HA -0.227 4.414 4.640 0.001 0.000 0.195 58 D C 2.120 178.351 176.300 -0.114 0.000 0.997 58 D CA 1.523 55.456 54.000 -0.112 0.000 0.840 58 D CB -0.011 40.751 40.800 -0.063 0.000 0.947 58 D HN 0.471 nan 8.370 nan 0.000 0.452 59 E N -0.342 119.795 120.200 -0.105 0.000 2.085 59 E HA -0.166 4.184 4.350 0.001 0.000 0.194 59 E C 2.124 178.547 176.600 -0.295 0.000 0.994 59 E CA 0.813 57.133 56.400 -0.133 0.000 0.801 59 E CB 0.120 29.784 29.700 -0.059 0.000 0.743 59 E HN 0.160 nan 8.360 nan 0.000 0.453 60 V N 1.151 120.864 119.914 -0.335 0.000 2.283 60 V HA -0.224 3.897 4.120 0.001 0.000 0.243 60 V C 2.269 178.251 176.094 -0.186 0.000 1.039 60 V CA 1.364 63.440 62.300 -0.374 0.000 1.016 60 V CB -0.388 31.293 31.823 -0.237 0.000 0.650 60 V HN 0.267 nan 8.190 nan 0.000 0.449 61 L N 0.489 121.616 121.223 -0.160 0.000 2.291 61 L HA -0.050 4.291 4.340 0.001 0.000 0.214 61 L C 1.807 178.632 176.870 -0.074 0.000 1.120 61 L CA 0.932 55.707 54.840 -0.107 0.000 0.799 61 L CB -0.584 41.405 42.059 -0.117 0.000 0.925 61 L HN 0.386 nan 8.230 nan 0.000 0.446 62 N N -0.989 117.664 118.700 -0.078 0.000 2.336 62 N HA -0.033 4.708 4.740 0.001 0.000 0.189 62 N C 0.279 175.775 175.510 -0.024 0.000 1.113 62 N CA 0.290 53.312 53.050 -0.047 0.000 0.858 62 N CB -0.080 38.380 38.487 -0.045 0.000 0.970 62 N HN 0.148 nan 8.380 nan 0.000 0.471 63 D N 1.525 121.913 120.400 -0.020 0.000 2.342 63 D HA 0.095 4.735 4.640 0.001 0.000 0.260 63 D C -1.632 174.695 176.300 0.045 0.000 1.278 63 D CA -1.846 52.180 54.000 0.043 0.000 0.910 63 D CB 1.455 42.336 40.800 0.134 0.000 1.079 63 D HN 0.038 nan 8.370 nan 0.000 0.496 64 P HA -0.063 nan 4.420 nan 0.000 0.225 64 P C 0.491 177.811 177.300 0.033 0.000 1.148 64 P CA 0.671 63.786 63.100 0.024 0.000 0.779 64 P CB 0.391 32.100 31.700 0.016 0.000 0.780 65 D N -1.158 119.274 120.400 0.054 0.000 2.289 65 D HA -0.009 4.632 4.640 0.001 0.000 0.207 65 D C 0.500 176.845 176.300 0.075 0.000 0.966 65 D CA 0.531 54.564 54.000 0.056 0.000 0.868 65 D CB 0.018 40.855 40.800 0.063 0.000 0.943 65 D HN 0.058 nan 8.370 nan 0.000 0.514 66 V N 2.176 122.147 119.914 0.095 0.000 2.508 66 V HA 0.054 4.174 4.120 0.001 0.000 0.281 66 V C 1.207 177.344 176.094 0.072 0.000 1.041 66 V CA 0.101 62.465 62.300 0.106 0.000 1.016 66 V CB 1.597 33.495 31.823 0.124 0.000 0.984 66 V HN -0.081 nan 8.190 nan 0.000 0.478 67 K N 3.212 123.663 120.400 0.085 0.000 2.380 67 K HA 0.372 4.693 4.320 0.001 0.000 0.198 67 K C -0.368 176.290 176.600 0.095 0.000 1.070 67 K CA 0.002 56.329 56.287 0.067 0.000 1.040 67 K CB 0.731 33.254 32.500 0.038 0.000 0.903 67 K HN 0.499 nan 8.250 nan 0.000 0.549 68 L N 0.556 121.857 121.223 0.130 0.000 2.436 68 L HA 0.436 4.776 4.340 0.001 0.000 0.268 68 L C -1.524 175.346 176.870 0.000 0.000 0.974 68 L CA -0.803 54.103 54.840 0.110 0.000 0.826 68 L CB 2.305 44.517 42.059 0.256 0.000 1.291 68 L HN -0.249 nan 8.230 nan 0.000 0.406 69 V N 5.546 125.423 119.914 -0.062 0.000 2.409 69 V HA 0.528 4.648 4.120 0.001 0.000 0.291 69 V C -0.552 175.415 176.094 -0.212 0.000 1.020 69 V CA -0.678 61.538 62.300 -0.141 0.000 0.848 69 V CB 1.830 33.589 31.823 -0.107 0.000 0.990 69 V HN 0.513 nan 8.190 nan 0.000 0.430 70 V N 5.907 125.595 119.914 -0.376 0.000 2.347 70 V HA 0.352 4.472 4.120 0.001 0.000 0.280 70 V C -0.006 175.923 176.094 -0.274 0.000 1.021 70 V CA -0.580 61.476 62.300 -0.408 0.000 0.847 70 V CB 1.805 33.157 31.823 -0.785 0.000 0.990 70 V HN 0.621 nan 8.190 nan 0.000 0.444 71 V N 4.663 124.450 119.914 -0.212 0.000 2.353 71 V HA 0.157 4.277 4.120 0.001 0.000 0.264 71 V C 0.478 176.469 176.094 -0.171 0.000 1.049 71 V CA -0.192 62.003 62.300 -0.175 0.000 0.896 71 V CB 0.769 32.484 31.823 -0.180 0.000 1.025 71 V HN 1.067 nan 8.190 nan 0.000 0.475 72 C N 3.252 122.527 119.300 -0.041 0.000 2.849 72 C HA 0.278 4.739 4.460 0.001 0.000 0.271 72 C C 1.477 176.568 174.990 0.169 0.000 1.519 72 C CA -0.304 58.740 59.018 0.043 0.000 1.783 72 C CB -1.166 26.585 27.740 0.017 0.000 2.869 72 C HN 0.929 nan 8.230 nan 0.000 0.527 73 T N -2.480 112.227 114.554 0.255 0.000 2.867 73 T HA 0.256 4.606 4.350 0.001 0.000 0.286 73 T C 0.167 175.097 174.700 0.383 0.000 1.022 73 T CA -0.180 62.109 62.100 0.316 0.000 0.933 73 T CB 0.252 69.354 68.868 0.390 0.000 1.280 73 T HN 0.421 nan 8.240 nan 0.000 0.566 74 H N 0.135 119.315 119.070 0.184 0.000 3.038 74 H HA 0.174 4.730 4.556 0.001 0.000 0.338 74 H C 1.610 176.848 175.328 -0.151 0.000 1.041 74 H CA 0.380 56.457 56.048 0.048 0.000 1.394 74 H CB 0.638 30.416 29.762 0.026 0.000 1.357 74 H HN 0.823 nan 8.280 nan 0.000 0.600 75 A N 4.728 127.476 122.820 -0.119 0.000 1.958 75 A HA -0.234 4.086 4.320 0.001 0.000 0.221 75 A C 1.967 179.395 177.584 -0.260 0.000 1.178 75 A CA 1.952 53.669 52.037 -0.535 0.000 0.642 75 A CB -0.203 18.650 19.000 -0.245 0.000 0.816 75 A HN 0.838 nan 8.150 nan 0.000 0.453 76 D N -0.125 120.310 120.400 0.057 0.000 2.264 76 D HA -0.092 4.548 4.640 0.001 0.000 0.208 76 D C 2.058 178.316 176.300 -0.070 0.000 0.966 76 D CA 1.497 55.444 54.000 -0.088 0.000 0.864 76 D CB -0.237 40.426 40.800 -0.229 0.000 0.933 76 D HN 0.661 nan 8.370 nan 0.000 0.499 77 S N -0.984 114.714 115.700 -0.004 0.000 2.548 77 S HA -0.000 4.470 4.470 0.001 0.000 0.215 77 S C 1.510 176.199 174.600 0.149 0.000 0.976 77 S CA -0.168 58.020 58.200 -0.020 0.000 0.908 77 S CB -0.414 62.819 63.200 0.055 0.000 0.781 77 S HN 0.380 nan 8.310 nan 0.000 0.519 78 H N 0.179 119.304 119.070 0.093 0.000 2.290 78 H HA -0.088 4.469 4.556 0.001 0.000 0.298 78 H C 1.871 177.202 175.328 0.004 0.000 1.087 78 H CA 1.681 57.779 56.048 0.082 0.000 1.291 78 H CB -0.277 29.518 29.762 0.055 0.000 1.369 78 H HN 0.500 nan 8.280 nan 0.000 0.492 79 F N 2.022 121.965 119.950 -0.012 0.000 2.069 79 F HA -0.241 4.287 4.527 0.001 0.000 0.298 79 F C 2.512 178.244 175.800 -0.114 0.000 1.113 79 F CA 1.865 59.791 58.000 -0.123 0.000 1.214 79 F CB -0.223 38.694 39.000 -0.138 0.000 0.978 79 F HN -0.001 nan 8.300 nan 0.000 0.474 80 E N -0.566 119.559 120.200 -0.125 0.000 2.085 80 E HA -0.228 4.123 4.350 0.001 0.000 0.194 80 E C 2.111 178.565 176.600 -0.244 0.000 0.994 80 E CA 1.798 58.038 56.400 -0.266 0.000 0.801 80 E CB -0.654 28.908 29.700 -0.231 0.000 0.743 80 E HN 0.547 nan 8.360 nan 0.000 0.453 81 Y N -0.146 120.072 120.300 -0.136 0.000 2.242 81 Y HA 0.020 4.571 4.550 0.001 0.000 0.291 81 Y C 2.205 177.987 175.900 -0.197 0.000 1.137 81 Y CA 0.861 58.876 58.100 -0.140 0.000 1.181 81 Y CB -1.023 37.396 38.460 -0.069 0.000 0.989 81 Y HN 0.128 nan 8.280 nan 0.000 0.527 82 A N 0.128 122.898 122.820 -0.084 0.000 1.877 82 A HA -0.252 4.069 4.320 0.001 0.000 0.216 82 A C 2.312 179.746 177.584 -0.249 0.000 1.186 82 A CA 2.041 53.964 52.037 -0.190 0.000 0.620 82 A CB -0.706 18.118 19.000 -0.293 0.000 0.822 82 A HN 0.403 nan 8.150 nan 0.000 0.443 83 K N -0.513 119.640 120.400 -0.411 0.000 2.032 83 K HA -0.166 4.155 4.320 0.001 0.000 0.209 83 K C 2.298 178.767 176.600 -0.220 0.000 1.048 83 K CA 1.577 57.627 56.287 -0.396 0.000 0.927 83 K CB -0.180 31.947 32.500 -0.623 0.000 0.712 83 K HN 0.435 nan 8.250 nan 0.000 0.441 84 R N -0.266 120.130 120.500 -0.174 0.000 2.092 84 R HA -0.075 4.265 4.340 0.001 0.000 0.231 84 R C 2.362 178.610 176.300 -0.088 0.000 1.119 84 R CA 1.174 57.210 56.100 -0.106 0.000 0.970 84 R CB -0.268 29.994 30.300 -0.064 0.000 0.864 84 R HN 0.253 nan 8.270 nan 0.000 0.440 85 A N 1.054 123.821 122.820 -0.087 0.000 1.930 85 A HA -0.089 4.231 4.320 0.001 0.000 0.217 85 A C 2.134 179.678 177.584 -0.067 0.000 1.175 85 A CA 0.968 52.958 52.037 -0.079 0.000 0.627 85 A CB -0.397 18.553 19.000 -0.082 0.000 0.815 85 A HN 0.163 nan 8.150 nan 0.000 0.443 86 L N -0.623 120.553 121.223 -0.078 0.000 2.027 86 L HA -0.185 4.155 4.340 0.001 0.000 0.206 86 L C 2.505 179.345 176.870 -0.049 0.000 1.074 86 L CA 1.583 56.389 54.840 -0.057 0.000 0.745 86 L CB -0.601 41.416 42.059 -0.070 0.000 0.898 86 L HN 0.478 nan 8.230 nan 0.000 0.433 87 E N 0.049 120.210 120.200 -0.065 0.000 2.265 87 E HA -0.178 4.173 4.350 0.001 0.000 0.196 87 E C 1.854 178.429 176.600 -0.042 0.000 0.996 87 E CA 0.929 57.298 56.400 -0.052 0.000 0.832 87 E CB -0.076 29.586 29.700 -0.062 0.000 0.756 87 E HN 0.475 nan 8.360 nan 0.000 0.491 88 A N 0.337 123.130 122.820 -0.046 0.000 2.251 88 A HA 0.313 4.633 4.320 0.001 0.000 0.209 88 A C 1.536 179.104 177.584 -0.027 0.000 1.187 88 A CA 0.597 52.610 52.037 -0.040 0.000 0.823 88 A CB -0.082 18.887 19.000 -0.051 0.000 0.846 88 A HN 0.274 nan 8.150 nan 0.000 0.486 89 G N -0.193 108.594 108.800 -0.022 0.000 2.171 89 G HA2 -0.185 3.775 3.960 0.001 0.000 0.238 89 G HA3 -0.185 3.775 3.960 0.001 0.000 0.238 89 G C -0.255 174.642 174.900 -0.005 0.000 1.039 89 G CA 0.273 45.367 45.100 -0.011 0.000 0.759 89 G HN 0.385 nan 8.290 nan 0.000 0.501 90 K N 0.484 120.878 120.400 -0.009 0.000 2.259 90 K HA 0.400 4.721 4.320 0.001 0.000 0.252 90 K C 0.126 176.731 176.600 0.009 0.000 0.936 90 K CA -1.016 55.270 56.287 -0.000 0.000 0.810 90 K CB 1.113 33.605 32.500 -0.014 0.000 1.143 90 K HN 0.197 nan 8.250 nan 0.000 0.427 91 N N 0.976 119.694 118.700 0.030 0.000 2.508 91 N HA 0.192 4.932 4.740 0.001 0.000 0.264 91 N C -0.471 175.059 175.510 0.033 0.000 1.216 91 N CA -0.084 52.996 53.050 0.049 0.000 0.943 91 N CB 1.052 39.586 38.487 0.077 0.000 1.113 91 N HN 0.147 nan 8.380 nan 0.000 0.447 92 V N 2.082 122.022 119.914 0.044 0.000 2.709 92 V HA 0.375 4.496 4.120 0.001 0.000 0.308 92 V C -0.428 175.700 176.094 0.056 0.000 1.062 92 V CA -0.911 61.398 62.300 0.016 0.000 0.901 92 V CB 1.942 33.757 31.823 -0.013 0.000 1.003 92 V HN 0.420 nan 8.190 nan 0.000 0.425 93 L N 5.778 127.002 121.223 0.001 0.000 2.325 93 L HA 0.770 5.111 4.340 0.001 0.000 0.281 93 L C -0.678 176.198 176.870 0.010 0.000 1.004 93 L CA -0.067 54.794 54.840 0.036 0.000 0.823 93 L CB 1.698 43.717 42.059 -0.067 0.000 1.236 93 L HN 0.484 nan 8.230 nan 0.000 0.415 94 V N 4.732 124.716 119.914 0.118 0.000 2.417 94 V HA 0.457 4.577 4.120 0.001 0.000 0.291 94 V C 0.287 176.441 176.094 0.101 0.000 1.024 94 V CA -0.848 61.464 62.300 0.019 0.000 0.861 94 V CB 1.328 33.174 31.823 0.039 0.000 0.985 94 V HN 0.732 nan 8.190 nan 0.000 0.436 95 E N 2.158 122.345 120.200 -0.022 0.000 2.392 95 E HA 0.208 4.559 4.350 0.001 0.000 0.256 95 E C -0.522 176.223 176.600 0.241 0.000 1.145 95 E CA -0.697 55.820 56.400 0.195 0.000 0.929 95 E CB 0.709 30.534 29.700 0.208 0.000 0.998 95 E HN 0.421 nan 8.360 nan 0.000 0.442 96 K N 1.972 122.534 120.400 0.269 0.000 2.436 96 K HA 0.132 4.453 4.320 0.001 0.000 0.275 96 K C -2.367 174.417 176.600 0.306 0.000 0.999 96 K CA -1.054 55.358 56.287 0.208 0.000 0.980 96 K CB -0.220 32.282 32.500 0.003 0.000 0.919 96 K HN 0.170 nan 8.250 nan 0.000 0.484 97 P HA 0.125 nan 4.420 nan 0.000 0.285 97 P C 0.076 177.590 177.300 0.357 0.000 1.259 97 P CA -0.559 62.672 63.100 0.217 0.000 0.794 97 P CB 0.522 32.294 31.700 0.120 0.000 0.940 98 F N 2.450 122.468 119.950 0.113 0.000 2.015 98 F HA -0.172 4.355 4.527 0.001 0.000 0.297 98 F C 0.933 176.805 175.800 0.120 0.000 1.141 98 F CA 2.328 60.378 58.000 0.083 0.000 1.192 98 F CB -0.546 38.460 39.000 0.010 0.000 0.957 98 F HN 0.344 nan 8.300 nan 0.000 0.491 99 T N -4.035 110.576 114.554 0.096 0.000 2.896 99 T HA 0.422 4.772 4.350 0.001 0.000 0.297 99 T C -2.028 172.687 174.700 0.026 0.000 1.108 99 T CA -1.498 60.595 62.100 -0.012 0.000 1.004 99 T CB 1.635 70.454 68.868 -0.083 0.000 1.159 99 T HN -0.226 nan 8.240 nan 0.000 0.499 100 P HA 0.080 nan 4.420 nan 0.000 0.218 100 P C 0.627 177.891 177.300 -0.062 0.000 1.149 100 P CA 1.025 64.075 63.100 -0.083 0.000 0.817 100 P CB 0.053 31.665 31.700 -0.146 0.000 0.785 101 T N -5.149 109.367 114.554 -0.064 0.000 2.883 101 T HA 0.345 4.696 4.350 0.001 0.000 0.296 101 T C 0.530 175.237 174.700 0.012 0.000 1.117 101 T CA -0.857 61.226 62.100 -0.029 0.000 1.006 101 T CB 1.106 69.923 68.868 -0.085 0.000 1.191 101 T HN -0.194 nan 8.240 nan 0.000 0.508 102 L N 1.918 123.166 121.223 0.041 0.000 2.017 102 L HA 0.174 4.515 4.340 0.001 0.000 0.208 102 L C 2.812 179.716 176.870 0.056 0.000 1.073 102 L CA 2.653 57.535 54.840 0.071 0.000 0.745 102 L CB -1.449 40.650 42.059 0.068 0.000 0.894 102 L HN 0.956 nan 8.230 nan 0.000 0.432 103 A N -0.959 121.869 122.820 0.013 0.000 1.892 103 A HA -0.332 3.988 4.320 0.001 0.000 0.218 103 A C 2.243 179.817 177.584 -0.016 0.000 1.188 103 A CA 2.251 54.288 52.037 -0.001 0.000 0.631 103 A CB -0.761 18.217 19.000 -0.037 0.000 0.822 103 A HN 0.695 nan 8.150 nan 0.000 0.447 104 Q N -1.038 118.707 119.800 -0.092 0.000 2.167 104 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 104 Q C 2.412 178.417 176.000 0.010 0.000 0.970 104 Q CA 1.127 56.842 55.803 -0.145 0.000 0.855 104 Q CB -0.358 28.122 28.738 -0.430 0.000 0.911 104 Q HN 0.721 nan 8.270 nan 0.000 0.438 105 A N 1.504 124.341 122.820 0.028 0.000 1.877 105 A HA -0.230 4.091 4.320 0.001 0.000 0.216 105 A C 1.890 179.510 177.584 0.060 0.000 1.186 105 A CA 1.525 53.593 52.037 0.052 0.000 0.620 105 A CB -0.304 18.853 19.000 0.262 0.000 0.822 105 A HN 0.182 nan 8.150 nan 0.000 0.443 106 K N -0.535 119.979 120.400 0.190 0.000 2.063 106 K HA -0.216 4.104 4.320 0.001 0.000 0.208 106 K C 2.144 178.856 176.600 0.188 0.000 1.048 106 K CA 1.645 58.087 56.287 0.258 0.000 0.928 106 K CB -0.189 32.416 32.500 0.176 0.000 0.713 106 K HN 0.753 nan 8.250 nan 0.000 0.442 107 E N 0.865 121.142 120.200 0.127 0.000 2.110 107 E HA -0.217 4.133 4.350 0.001 0.000 0.193 107 E C 1.913 178.578 176.600 0.108 0.000 0.988 107 E CA 0.860 57.338 56.400 0.130 0.000 0.804 107 E CB 0.071 29.870 29.700 0.165 0.000 0.745 107 E HN 0.058 nan 8.360 nan 0.000 0.458 108 L N -0.025 121.227 121.223 0.049 0.000 2.056 108 L HA -0.062 4.278 4.340 0.001 0.000 0.207 108 L C 1.996 178.862 176.870 -0.007 0.000 1.078 108 L CA 1.452 56.240 54.840 -0.088 0.000 0.749 108 L CB -0.658 41.213 42.059 -0.314 0.000 0.901 108 L HN 0.213 nan 8.230 nan 0.000 0.433 109 F N -0.667 119.378 119.950 0.158 0.000 2.186 109 F HA -0.076 4.451 4.527 0.001 0.000 0.299 109 F C 2.440 178.288 175.800 0.080 0.000 1.090 109 F CA 0.813 58.892 58.000 0.131 0.000 1.307 109 F CB -1.348 37.728 39.000 0.127 0.000 1.019 109 F HN 0.082 nan 8.300 nan 0.000 0.489 110 A N 0.012 122.984 122.820 0.252 0.000 1.877 110 A HA -0.178 4.142 4.320 0.001 0.000 0.216 110 A C 2.163 179.810 177.584 0.106 0.000 1.186 110 A CA 1.649 53.776 52.037 0.151 0.000 0.620 110 A CB -1.180 17.892 19.000 0.119 0.000 0.822 110 A HN 0.327 nan 8.150 nan 0.000 0.443 111 L N -0.337 120.936 121.223 0.083 0.000 2.083 111 L HA -0.042 4.299 4.340 0.001 0.000 0.209 111 L C 2.601 179.501 176.870 0.050 0.000 1.083 111 L CA 2.084 56.950 54.840 0.043 0.000 0.752 111 L CB -0.657 41.403 42.059 0.002 0.000 0.899 111 L HN 0.343 nan 8.230 nan 0.000 0.433 112 A N -1.094 121.778 122.820 0.085 0.000 1.969 112 A HA -0.180 4.140 4.320 0.001 0.000 0.218 112 A C 2.305 179.944 177.584 0.091 0.000 1.169 112 A CA 1.594 53.688 52.037 0.096 0.000 0.635 112 A CB -0.430 18.667 19.000 0.161 0.000 0.810 112 A HN 0.359 nan 8.150 nan 0.000 0.445 113 K N 0.668 121.129 120.400 0.101 0.000 2.097 113 K HA -0.084 4.237 4.320 0.001 0.000 0.205 113 K C 2.325 178.955 176.600 0.050 0.000 1.050 113 K CA 1.530 57.861 56.287 0.073 0.000 0.938 113 K CB -0.323 32.222 32.500 0.074 0.000 0.718 113 K HN 0.608 nan 8.250 nan 0.000 0.442 114 S N 0.174 115.902 115.700 0.047 0.000 2.419 114 S HA -0.118 4.352 4.470 0.001 0.000 0.233 114 S C 1.468 176.083 174.600 0.025 0.000 1.016 114 S CA 1.024 59.243 58.200 0.032 0.000 0.974 114 S CB -0.154 63.063 63.200 0.029 0.000 0.786 114 S HN 0.222 nan 8.310 nan 0.000 0.492 115 K N 0.554 120.971 120.400 0.027 0.000 2.358 115 K HA 0.299 4.620 4.320 0.001 0.000 0.197 115 K C 0.961 177.575 176.600 0.023 0.000 1.025 115 K CA 0.299 56.598 56.287 0.020 0.000 1.104 115 K CB 0.190 32.699 32.500 0.015 0.000 0.855 115 K HN 0.486 nan 8.250 nan 0.000 0.531 116 G N 2.276 111.094 108.800 0.030 0.000 2.249 116 G HA2 -0.267 3.693 3.960 0.001 0.000 0.273 116 G HA3 -0.267 3.693 3.960 0.001 0.000 0.273 116 G C -0.088 174.833 174.900 0.035 0.000 1.036 116 G CA 0.337 45.455 45.100 0.030 0.000 0.824 116 G HN 0.161 nan 8.290 nan 0.000 0.504 117 L N -0.942 120.309 121.223 0.047 0.000 2.304 117 L HA 0.740 5.080 4.340 0.001 0.000 0.268 117 L C 0.498 177.418 176.870 0.084 0.000 1.010 117 L CA -1.046 53.827 54.840 0.054 0.000 0.813 117 L CB 2.017 44.102 42.059 0.044 0.000 1.315 117 L HN 0.078 nan 8.230 nan 0.000 0.445 118 T N 0.997 115.607 114.554 0.094 0.000 2.794 118 T HA 0.475 4.826 4.350 0.001 0.000 0.280 118 T C -0.893 173.902 174.700 0.159 0.000 0.987 118 T CA -0.349 61.830 62.100 0.132 0.000 0.993 118 T CB 1.918 70.861 68.868 0.124 0.000 0.939 118 T HN 0.265 nan 8.240 nan 0.000 0.449 119 V N 3.485 123.541 119.914 0.237 0.000 2.531 119 V HA 0.835 4.955 4.120 0.001 0.000 0.301 119 V C -0.556 175.769 176.094 0.385 0.000 1.034 119 V CA -0.038 62.425 62.300 0.272 0.000 0.865 119 V CB 1.915 33.875 31.823 0.229 0.000 0.995 119 V HN 0.996 nan 8.190 nan 0.000 0.424 120 T N 7.854 122.608 114.554 0.333 0.000 2.853 120 T HA 0.652 5.002 4.350 0.001 0.000 0.311 120 T C -3.179 171.629 174.700 0.179 0.000 1.307 120 T CA -1.272 60.939 62.100 0.186 0.000 1.019 120 T CB 2.512 71.488 68.868 0.179 0.000 1.264 120 T HN 0.599 nan 8.240 nan 0.000 0.497 121 P HA 0.269 nan 4.420 nan 0.000 0.281 121 P C -1.554 175.883 177.300 0.228 0.000 1.264 121 P CA -0.503 62.649 63.100 0.086 0.000 0.824 121 P CB 0.584 32.187 31.700 -0.163 0.000 1.092 122 Y N 1.698 122.078 120.300 0.133 0.000 2.650 122 Y HA 0.154 4.705 4.550 0.001 0.000 0.343 122 Y C 0.349 176.333 175.900 0.140 0.000 1.078 122 Y CA -0.023 58.179 58.100 0.171 0.000 1.356 122 Y CB 0.053 38.627 38.460 0.191 0.000 1.204 122 Y HN 0.174 nan 8.280 nan 0.000 0.508 123 Q N 5.380 125.175 119.800 -0.008 0.000 3.035 123 Q HA 0.057 4.397 4.340 0.001 0.000 0.354 123 Q C 0.984 176.846 176.000 -0.230 0.000 1.247 123 Q CA -0.178 55.551 55.803 -0.124 0.000 1.068 123 Q CB -0.039 28.604 28.738 -0.159 0.000 1.424 123 Q HN 0.846 nan 8.270 nan 0.000 0.486 124 N N 0.215 118.558 118.700 -0.595 0.000 2.272 124 N HA -0.207 4.534 4.740 0.001 0.000 0.185 124 N C 0.981 176.416 175.510 -0.124 0.000 1.014 124 N CA 0.831 53.585 53.050 -0.494 0.000 0.870 124 N CB -0.020 37.797 38.487 -1.117 0.000 0.975 124 N HN 0.246 nan 8.380 nan 0.000 0.433 125 R N 0.398 120.786 120.500 -0.187 0.000 2.357 125 R HA 0.133 4.474 4.340 0.001 0.000 0.202 125 R C 1.497 177.701 176.300 -0.159 0.000 1.047 125 R CA 0.125 56.203 56.100 -0.038 0.000 1.034 125 R CB -0.068 30.177 30.300 -0.092 0.000 0.875 125 R HN 0.368 nan 8.270 nan 0.000 0.473 126 R N -0.425 119.864 120.500 -0.353 0.000 2.307 126 R HA -0.000 4.340 4.340 0.001 0.000 0.199 126 R C 0.210 176.285 176.300 -0.375 0.000 1.000 126 R CA 0.666 56.456 56.100 -0.517 0.000 1.023 126 R CB 0.274 30.157 30.300 -0.695 0.000 0.908 126 R HN 0.107 nan 8.270 nan 0.000 0.473 127 F N -0.029 120.056 119.950 0.225 0.000 2.735 127 F HA 0.251 4.779 4.527 0.001 0.000 0.304 127 F C -0.041 175.866 175.800 0.179 0.000 1.119 127 F CA -1.264 56.857 58.000 0.202 0.000 1.280 127 F CB 0.161 39.245 39.000 0.141 0.000 0.994 127 F HN -0.278 nan 8.300 nan 0.000 0.520 128 D N 0.251 120.862 120.400 0.352 0.000 2.350 128 D HA 0.055 4.696 4.640 0.001 0.000 0.249 128 D C 1.548 177.995 176.300 0.245 0.000 1.119 128 D CA 0.278 54.451 54.000 0.288 0.000 0.886 128 D CB 1.562 42.562 40.800 0.334 0.000 1.195 128 D HN 0.174 nan 8.370 nan 0.000 0.437 129 S N 1.105 116.897 115.700 0.152 0.000 2.370 129 S HA -0.230 4.240 4.470 0.001 0.000 0.226 129 S C 2.281 176.962 174.600 0.135 0.000 1.033 129 S CA 1.384 59.654 58.200 0.116 0.000 1.011 129 S CB -0.840 62.404 63.200 0.074 0.000 0.852 129 S HN 0.740 nan 8.310 nan 0.000 0.457 130 C N 0.429 119.855 119.300 0.211 0.000 2.413 130 C HA 0.039 4.500 4.460 0.001 0.000 0.276 130 C C 2.344 177.442 174.990 0.180 0.000 1.236 130 C CA 0.567 59.762 59.018 0.295 0.000 1.735 130 C CB -2.131 25.865 27.740 0.426 0.000 2.031 130 C HN 0.524 nan 8.230 nan 0.000 0.474 131 F N 2.134 122.105 119.950 0.035 0.000 2.113 131 F HA 0.059 4.587 4.527 0.001 0.000 0.297 131 F C 2.229 177.845 175.800 -0.306 0.000 1.103 131 F CA 1.310 59.102 58.000 -0.348 0.000 1.248 131 F CB -0.541 38.417 39.000 -0.071 0.000 0.999 131 F HN 0.122 nan 8.300 nan 0.000 0.475 132 L N -0.403 120.704 121.223 -0.193 0.000 2.083 132 L HA -0.236 4.104 4.340 0.001 0.000 0.209 132 L C 2.285 178.957 176.870 -0.329 0.000 1.083 132 L CA 1.784 56.457 54.840 -0.278 0.000 0.752 132 L CB -1.166 40.878 42.059 -0.025 0.000 0.899 132 L HN 0.178 nan 8.230 nan 0.000 0.433 133 T N -0.225 114.195 114.554 -0.223 0.000 2.777 133 T HA -0.119 4.231 4.350 0.001 0.000 0.266 133 T C 2.042 176.408 174.700 -0.556 0.000 1.040 133 T CA 1.207 63.184 62.100 -0.205 0.000 1.141 133 T CB -0.191 68.715 68.868 0.062 0.000 0.868 133 T HN 0.440 nan 8.240 nan 0.000 0.444 134 A N 1.726 124.126 122.820 -0.701 0.000 1.877 134 A HA -0.120 4.201 4.320 0.001 0.000 0.216 134 A C 2.233 179.286 177.584 -0.886 0.000 1.186 134 A CA 1.931 53.331 52.037 -1.061 0.000 0.620 134 A CB -0.571 17.877 19.000 -0.922 0.000 0.822 134 A HN 0.462 nan 8.150 nan 0.000 0.443 135 K N -0.127 119.751 120.400 -0.870 0.000 2.063 135 K HA -0.221 4.100 4.320 0.001 0.000 0.208 135 K C 2.175 178.473 176.600 -0.504 0.000 1.048 135 K CA 1.925 57.771 56.287 -0.735 0.000 0.928 135 K CB -0.179 31.805 32.500 -0.860 0.000 0.713 135 K HN 0.471 nan 8.250 nan 0.000 0.442 136 K N 0.059 120.184 120.400 -0.458 0.000 2.026 136 K HA -0.138 4.182 4.320 0.001 0.000 0.208 136 K C 1.978 178.374 176.600 -0.340 0.000 1.048 136 K CA 1.328 57.420 56.287 -0.325 0.000 0.929 136 K CB -0.230 32.119 32.500 -0.252 0.000 0.713 136 K HN 0.215 nan 8.250 nan 0.000 0.439 137 A N 1.197 123.725 122.820 -0.487 0.000 1.908 137 A HA -0.173 4.148 4.320 0.001 0.000 0.218 137 A C 2.126 179.509 177.584 -0.335 0.000 1.181 137 A CA 1.717 53.483 52.037 -0.451 0.000 0.627 137 A CB -0.635 17.881 19.000 -0.806 0.000 0.818 137 A HN 0.382 nan 8.150 nan 0.000 0.445 138 I N -0.454 119.903 120.570 -0.355 0.000 2.202 138 I HA -0.232 3.938 4.170 0.001 0.000 0.242 138 I C 2.287 178.297 176.117 -0.179 0.000 1.091 138 I CA 1.546 62.713 61.300 -0.222 0.000 1.368 138 I CB -0.352 37.524 38.000 -0.206 0.000 1.058 138 I HN 0.412 nan 8.210 nan 0.000 0.410 139 E N 0.287 120.362 120.200 -0.208 0.000 2.418 139 E HA -0.144 4.206 4.350 0.001 0.000 0.197 139 E C 2.123 178.640 176.600 -0.139 0.000 1.026 139 E CA 1.140 57.444 56.400 -0.159 0.000 0.862 139 E CB -0.068 29.532 29.700 -0.167 0.000 0.799 139 E HN 0.532 nan 8.360 nan 0.000 0.518 140 S N -0.294 115.307 115.700 -0.165 0.000 2.453 140 S HA -0.008 4.462 4.470 0.001 0.000 0.231 140 S C 1.894 176.408 174.600 -0.144 0.000 1.005 140 S CA 0.722 58.829 58.200 -0.155 0.000 0.949 140 S CB -0.098 62.987 63.200 -0.192 0.000 0.774 140 S HN 0.377 nan 8.310 nan 0.000 0.510 141 G N 1.549 110.267 108.800 -0.137 0.000 2.184 141 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 141 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 141 G C 0.847 175.664 174.900 -0.138 0.000 0.975 141 G CA 0.662 45.698 45.100 -0.107 0.000 0.642 141 G HN 0.580 nan 8.290 nan 0.000 0.536 142 K N -0.199 120.053 120.400 -0.247 0.000 2.209 142 K HA 0.171 4.492 4.320 0.001 0.000 0.204 142 K C 2.258 178.686 176.600 -0.286 0.000 1.048 142 K CA 1.234 57.253 56.287 -0.446 0.000 0.940 142 K CB -0.150 31.795 32.500 -0.925 0.000 0.729 142 K HN 0.499 nan 8.250 nan 0.000 0.451 143 L N -0.171 120.959 121.223 -0.154 0.000 2.492 143 L HA 0.084 4.425 4.340 0.001 0.000 0.223 143 L C 1.191 178.070 176.870 0.014 0.000 1.132 143 L CA 0.185 55.011 54.840 -0.024 0.000 0.850 143 L CB -0.572 41.485 42.059 -0.004 0.000 0.966 143 L HN 0.353 nan 8.230 nan 0.000 0.454 144 G N 0.757 109.550 108.800 -0.011 0.000 2.593 144 G HA2 -0.315 3.646 3.960 0.001 0.000 0.237 144 G HA3 -0.315 3.646 3.960 0.001 0.000 0.237 144 G C -0.201 174.704 174.900 0.007 0.000 1.312 144 G CA -0.266 44.839 45.100 0.008 0.000 0.896 144 G HN 0.265 nan 8.290 nan 0.000 0.574 145 E N 0.290 120.498 120.200 0.013 0.000 2.415 145 E HA 0.251 4.602 4.350 0.001 0.000 0.260 145 E C 0.580 177.185 176.600 0.008 0.000 1.016 145 E CA -0.575 55.829 56.400 0.007 0.000 0.924 145 E CB 0.095 29.800 29.700 0.008 0.000 0.961 145 E HN 0.339 nan 8.360 nan 0.000 0.459 146 I N 6.202 126.768 120.570 -0.007 0.000 2.471 146 I HA -0.061 4.110 4.170 0.001 0.000 0.286 146 I C 1.206 177.293 176.117 -0.050 0.000 1.079 146 I CA 0.214 61.505 61.300 -0.016 0.000 1.398 146 I CB 0.864 38.849 38.000 -0.025 0.000 1.403 146 I HN 0.518 nan 8.210 nan 0.000 0.530 147 V N 2.357 122.266 119.914 -0.007 0.000 3.612 147 V HA 0.418 4.539 4.120 0.001 0.000 0.268 147 V C 0.337 176.427 176.094 -0.007 0.000 1.365 147 V CA 0.077 62.372 62.300 -0.009 0.000 1.044 147 V CB 0.239 32.078 31.823 0.027 0.000 0.820 147 V HN 0.770 nan 8.190 nan 0.000 0.444 148 E N -0.391 119.823 120.200 0.023 0.000 2.354 148 E HA 0.664 5.015 4.350 0.001 0.000 0.283 148 E C -1.979 174.653 176.600 0.052 0.000 0.938 148 E CA -0.363 56.060 56.400 0.037 0.000 0.777 148 E CB 2.795 32.567 29.700 0.120 0.000 1.222 148 E HN 0.053 nan 8.360 nan 0.000 0.423 149 V N 3.355 123.299 119.914 0.049 0.000 2.638 149 V HA 0.493 4.613 4.120 0.001 0.000 0.306 149 V C -0.850 175.315 176.094 0.118 0.000 1.052 149 V CA -0.692 61.684 62.300 0.126 0.000 0.885 149 V CB 1.925 33.889 31.823 0.234 0.000 0.999 149 V HN 0.716 nan 8.190 nan 0.000 0.424 150 E N 2.174 122.458 120.200 0.140 0.000 2.224 150 E HA 0.633 4.983 4.350 0.001 0.000 0.265 150 E C -1.284 175.372 176.600 0.093 0.000 0.878 150 E CA -0.246 56.200 56.400 0.076 0.000 0.759 150 E CB 1.966 31.710 29.700 0.073 0.000 1.164 150 E HN 0.658 nan 8.360 nan 0.000 0.414 151 S N 3.356 119.024 115.700 -0.053 0.000 2.519 151 S HA 0.464 4.935 4.470 0.001 0.000 0.309 151 S C -1.550 172.837 174.600 -0.354 0.000 1.100 151 S CA -0.574 57.498 58.200 -0.213 0.000 1.059 151 S CB 0.600 63.762 63.200 -0.062 0.000 1.008 151 S HN 0.562 nan 8.310 nan 0.000 0.478 152 H N 2.218 121.061 119.070 -0.379 0.000 2.569 152 H HA 0.617 5.173 4.556 0.001 0.000 0.357 152 H C -1.389 173.791 175.328 -0.247 0.000 1.153 152 H CA -0.451 55.406 56.048 -0.320 0.000 1.193 152 H CB 1.455 31.006 29.762 -0.353 0.000 1.602 152 H HN 0.546 nan 8.280 nan 0.000 0.523 153 F N 2.912 122.724 119.950 -0.228 0.000 3.050 153 F HA 0.258 4.785 4.527 0.001 0.000 0.382 153 F C -1.393 174.173 175.800 -0.389 0.000 1.246 153 F CA -0.606 57.228 58.000 -0.277 0.000 1.217 153 F CB 0.455 39.342 39.000 -0.190 0.000 1.795 153 F HN 0.503 nan 8.300 nan 0.000 0.622 154 D N 2.233 122.457 120.400 -0.294 0.000 2.392 154 D HA 0.481 5.121 4.640 0.001 0.000 0.246 154 D C -0.957 175.037 176.300 -0.510 0.000 1.013 154 D CA -0.126 53.707 54.000 -0.279 0.000 0.993 154 D CB 2.195 42.986 40.800 -0.016 0.000 1.219 154 D HN 0.236 nan 8.370 nan 0.000 0.538 155 Y N -0.936 119.346 120.300 -0.031 0.000 2.644 155 Y HA 0.341 4.892 4.550 0.001 0.000 0.338 155 Y C -1.061 174.907 175.900 0.113 0.000 1.119 155 Y CA -1.184 56.928 58.100 0.020 0.000 1.060 155 Y CB 1.529 39.970 38.460 -0.033 0.000 1.294 155 Y HN 0.246 nan 8.280 nan 0.000 0.472 156 Y N 2.037 122.475 120.300 0.230 0.000 2.686 156 Y HA 0.582 5.132 4.550 0.001 0.000 0.331 156 Y C -0.863 175.138 175.900 0.168 0.000 0.996 156 Y CA -1.120 57.078 58.100 0.164 0.000 1.293 156 Y CB 0.494 39.016 38.460 0.103 0.000 1.092 156 Y HN 0.534 nan 8.280 nan 0.000 0.524 157 R N 6.791 127.160 120.500 -0.217 0.000 2.639 157 R HA 0.220 4.561 4.340 0.001 0.000 0.273 157 R C -2.190 173.981 176.300 -0.214 0.000 1.732 157 R CA -1.483 54.524 56.100 -0.155 0.000 1.586 157 R CB 0.867 31.183 30.300 0.026 0.000 1.263 157 R HN 0.390 nan 8.270 nan 0.000 0.615 158 P HA -0.104 nan 4.420 nan 0.000 0.219 158 P C 0.406 177.639 177.300 -0.111 0.000 1.146 158 P CA 0.890 63.838 63.100 -0.252 0.000 0.808 158 P CB 0.407 31.940 31.700 -0.278 0.000 0.779 159 V N 1.035 120.895 119.914 -0.091 0.000 2.406 159 V HA 0.488 4.609 4.120 0.001 0.000 0.272 159 V C 0.483 176.545 176.094 -0.054 0.000 1.043 159 V CA -0.630 61.639 62.300 -0.051 0.000 0.915 159 V CB 0.772 32.577 31.823 -0.030 0.000 0.988 159 V HN 0.119 nan 8.190 nan 0.000 0.466 160 A N 3.904 126.693 122.820 -0.052 0.000 2.311 160 A HA 0.701 5.022 4.320 0.001 0.000 0.306 160 A C -0.297 177.264 177.584 -0.039 0.000 1.189 160 A CA -0.614 51.387 52.037 -0.061 0.000 0.791 160 A CB 1.061 20.011 19.000 -0.084 0.000 1.172 160 A HN 0.802 nan 8.150 nan 0.000 0.481 161 E N 1.773 121.953 120.200 -0.033 0.000 2.383 161 E HA 0.279 4.630 4.350 0.001 0.000 0.264 161 E C 0.025 176.612 176.600 -0.020 0.000 1.050 161 E CA 0.295 56.683 56.400 -0.021 0.000 0.896 161 E CB 0.454 30.145 29.700 -0.015 0.000 0.982 161 E HN 0.520 nan 8.360 nan 0.000 0.424 162 T N 5.851 120.397 114.554 -0.014 0.000 2.792 162 T HA 0.107 4.457 4.350 0.001 0.000 0.286 162 T C -0.405 174.288 174.700 -0.011 0.000 0.970 162 T CA 0.478 62.571 62.100 -0.012 0.000 1.187 162 T CB -0.079 68.784 68.868 -0.007 0.000 0.915 162 T HN 0.305 nan 8.240 nan 0.000 0.529 163 K N 4.499 124.891 120.400 -0.013 0.000 2.832 163 K HA 0.258 4.578 4.320 0.001 0.000 0.243 163 K C -2.904 173.689 176.600 -0.012 0.000 1.117 163 K CA -1.429 54.851 56.287 -0.012 0.000 1.068 163 K CB 1.714 34.206 32.500 -0.013 0.000 1.286 163 K HN 0.298 nan 8.250 nan 0.000 0.553 164 P HA 0.154 nan 4.420 nan 0.000 0.269 164 P C 0.032 177.319 177.300 -0.022 0.000 1.215 164 P CA -0.072 63.019 63.100 -0.015 0.000 0.780 164 P CB 0.954 32.645 31.700 -0.015 0.000 0.898 165 G N 0.469 109.251 108.800 -0.029 0.000 2.554 165 G HA2 0.479 4.439 3.960 0.001 0.000 0.306 165 G HA3 0.479 4.439 3.960 0.001 0.000 0.306 165 G C -1.923 172.934 174.900 -0.072 0.000 1.320 165 G CA -0.574 44.497 45.100 -0.047 0.000 0.800 165 G HN 0.323 nan 8.290 nan 0.000 0.481 166 L N 0.231 121.386 121.223 -0.114 0.000 2.376 166 L HA 0.447 4.788 4.340 0.001 0.000 0.267 166 L C -1.325 175.397 176.870 -0.247 0.000 1.035 166 L CA -1.823 52.909 54.840 -0.180 0.000 0.800 166 L CB 1.268 43.196 42.059 -0.219 0.000 1.290 166 L HN 0.258 nan 8.230 nan 0.000 0.462 167 P HA -0.161 nan 4.420 nan 0.000 0.216 167 P C 1.109 178.041 177.300 -0.612 0.000 1.150 167 P CA 1.246 63.978 63.100 -0.612 0.000 0.843 167 P CB 0.327 31.290 31.700 -1.230 0.000 0.787 168 Q N -0.929 118.394 119.800 -0.794 0.000 2.364 168 Q HA -0.113 4.228 4.340 0.001 0.000 0.209 168 Q C 1.111 176.937 176.000 -0.290 0.000 0.977 168 Q CA 1.056 56.363 55.803 -0.828 0.000 0.885 168 Q CB -0.557 27.789 28.738 -0.653 0.000 0.941 168 Q HN 0.341 nan 8.270 nan 0.000 0.464 169 D N -0.471 119.817 120.400 -0.187 0.000 2.340 169 D HA 0.100 4.740 4.640 0.001 0.000 0.217 169 D C 0.578 176.890 176.300 0.020 0.000 1.081 169 D CA 0.280 54.243 54.000 -0.062 0.000 0.842 169 D CB 0.239 41.003 40.800 -0.060 0.000 0.934 169 D HN 0.212 nan 8.370 nan 0.000 0.511 170 G N -0.005 108.838 108.800 0.072 0.000 2.535 170 G HA2 0.394 4.355 3.960 0.001 0.000 0.303 170 G HA3 0.394 4.355 3.960 0.001 0.000 0.303 170 G C 1.029 176.087 174.900 0.263 0.000 1.237 170 G CA 0.052 45.262 45.100 0.183 0.000 0.986 170 G HN 0.042 nan 8.290 nan 0.000 0.494 171 A N -0.642 122.386 122.820 0.347 0.000 1.969 171 A HA 0.073 4.394 4.320 0.001 0.000 0.218 171 A C 1.995 179.868 177.584 0.481 0.000 1.169 171 A CA 1.338 53.656 52.037 0.469 0.000 0.635 171 A CB -0.494 18.878 19.000 0.619 0.000 0.810 171 A HN 0.588 nan 8.150 nan 0.000 0.445 172 F N -0.420 119.602 119.950 0.120 0.000 2.075 172 F HA -0.150 4.377 4.527 0.001 0.000 0.297 172 F C 2.083 177.703 175.800 -0.301 0.000 1.113 172 F CA 1.294 58.962 58.000 -0.554 0.000 1.218 172 F CB -0.966 37.849 39.000 -0.308 0.000 0.984 172 F HN 0.328 nan 8.300 nan 0.000 0.472 173 Y N 0.178 120.406 120.300 -0.119 0.000 2.163 173 Y HA -0.052 4.498 4.550 0.001 0.000 0.288 173 Y C 2.807 178.628 175.900 -0.132 0.000 1.136 173 Y CA 1.786 59.759 58.100 -0.213 0.000 1.147 173 Y CB -1.140 37.245 38.460 -0.124 0.000 0.987 173 Y HN 0.112 nan 8.280 nan 0.000 0.509 174 G N -0.568 108.324 108.800 0.154 0.000 2.440 174 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 174 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 174 G C 1.394 176.351 174.900 0.095 0.000 1.154 174 G CA 1.200 46.372 45.100 0.120 0.000 0.767 174 G HN 0.247 nan 8.290 nan 0.000 0.552 175 L N 0.040 121.341 121.223 0.131 0.000 2.547 175 L HA 0.243 4.583 4.340 0.001 0.000 0.218 175 L C 2.938 179.856 176.870 0.080 0.000 1.048 175 L CA 1.235 56.124 54.840 0.081 0.000 0.859 175 L CB -1.329 40.824 42.059 0.156 0.000 1.128 175 L HN 0.292 nan 8.230 nan 0.000 0.483 176 G N 0.000 108.815 108.800 0.024 0.000 2.462 176 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 176 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 176 G C 1.749 176.515 174.900 -0.223 0.000 1.121 176 G CA 1.097 46.118 45.100 -0.132 0.000 0.758 176 G HN 0.205 nan 8.290 nan 0.000 0.559 177 V N 0.292 120.027 119.914 -0.298 0.000 2.332 177 V HA -0.242 3.878 4.120 0.001 0.000 0.248 177 V C 2.461 178.380 176.094 -0.291 0.000 1.055 177 V CA 2.843 64.943 62.300 -0.332 0.000 1.038 177 V CB -0.531 31.081 31.823 -0.352 0.000 0.651 177 V HN 0.603 nan 8.190 nan 0.000 0.450 178 H N 0.444 119.420 119.070 -0.156 0.000 2.317 178 H HA 0.040 4.597 4.556 0.001 0.000 0.304 178 H C 1.640 176.887 175.328 -0.136 0.000 1.067 178 H CA 1.314 57.264 56.048 -0.163 0.000 1.352 178 H CB -0.558 29.094 29.762 -0.183 0.000 1.398 178 H HN 0.643 nan 8.280 nan 0.000 0.510 182 Q N 0.537 120.194 119.800 -0.239 0.000 2.084 182 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 182 Q C 1.803 177.737 176.000 -0.111 0.000 0.978 182 Q CA 1.277 56.813 55.803 -0.446 0.000 0.844 182 Q CB 0.210 28.558 28.738 -0.650 0.000 0.898 182 Q HN 0.433 nan 8.270 nan 0.000 0.426 183 I N 0.589 121.174 120.570 0.024 0.000 2.202 183 I HA -0.225 3.945 4.170 0.001 0.000 0.242 183 I C 2.248 178.392 176.117 0.045 0.000 1.091 183 I CA 1.353 62.723 61.300 0.118 0.000 1.368 183 I CB -0.898 37.251 38.000 0.248 0.000 1.058 183 I HN 0.248 nan 8.210 nan 0.000 0.410 184 I N 1.081 121.683 120.570 0.055 0.000 2.361 184 I HA -0.282 3.888 4.170 0.001 0.000 0.251 184 I C 2.641 178.721 176.117 -0.061 0.000 1.133 184 I CA 1.590 62.920 61.300 0.050 0.000 1.413 184 I CB -0.318 37.697 38.000 0.024 0.000 1.073 184 I HN 0.270 nan 8.210 nan 0.000 0.424 185 S N 0.641 116.274 115.700 -0.112 0.000 2.481 185 S HA -0.028 4.443 4.470 0.001 0.000 0.231 185 S C 1.823 176.315 174.600 -0.180 0.000 0.996 185 S CA 0.683 58.805 58.200 -0.130 0.000 0.942 185 S CB -0.321 62.806 63.200 -0.122 0.000 0.768 185 S HN 0.443 nan 8.310 nan 0.000 0.520 186 L N -1.540 119.490 121.223 -0.322 0.000 2.221 186 L HA 0.341 4.682 4.340 0.001 0.000 0.202 186 L C 1.314 177.661 176.870 -0.872 0.000 1.074 186 L CA 0.723 55.141 54.840 -0.703 0.000 0.795 186 L CB -0.071 41.288 42.059 -1.167 0.000 0.960 186 L HN 0.294 nan 8.230 nan 0.000 0.458 187 F N -0.812 118.978 119.950 -0.266 0.000 2.767 187 F HA 0.475 5.003 4.527 0.001 0.000 0.323 187 F C 1.338 176.958 175.800 -0.299 0.000 1.091 187 F CA 0.081 57.789 58.000 -0.487 0.000 1.192 187 F CB -0.066 38.224 39.000 -1.184 0.000 1.056 187 F HN 0.072 nan 8.300 nan 0.000 0.571 188 G N 1.224 110.044 108.800 0.033 0.000 2.499 188 G HA2 -0.249 3.712 3.960 0.001 0.000 0.232 188 G HA3 -0.249 3.712 3.960 0.001 0.000 0.232 188 G C -0.357 174.753 174.900 0.351 0.000 1.251 188 G CA -0.559 44.630 45.100 0.149 0.000 0.917 188 G HN 0.342 nan 8.290 nan 0.000 0.580 189 R N 1.955 122.616 120.500 0.268 0.000 2.265 189 R HA 0.456 4.797 4.340 0.001 0.000 0.314 189 R C -1.855 174.517 176.300 0.120 0.000 1.053 189 R CA -1.089 55.117 56.100 0.177 0.000 0.931 189 R CB 1.033 31.374 30.300 0.067 0.000 1.024 189 R HN 0.504 nan 8.270 nan 0.000 0.457 190 P HA 0.141 nan 4.420 nan 0.000 0.276 190 P C -0.619 176.496 177.300 -0.308 0.000 1.261 190 P CA -0.352 62.360 63.100 -0.646 0.000 0.800 190 P CB 1.065 32.261 31.700 -0.840 0.000 1.066 191 D N -1.445 118.759 120.400 -0.327 0.000 2.216 191 D HA 0.012 4.653 4.640 0.001 0.000 0.208 191 D C 0.535 176.479 176.300 -0.594 0.000 0.960 191 D CA 1.474 55.218 54.000 -0.427 0.000 0.861 191 D CB 0.068 40.574 40.800 -0.489 0.000 0.985 191 D HN 0.491 nan 8.370 nan 0.000 0.493 192 H N -0.970 118.062 119.070 -0.063 0.000 2.946 192 H HA 0.581 5.138 4.556 0.001 0.000 0.365 192 H C -0.796 174.558 175.328 0.043 0.000 1.197 192 H CA -0.683 55.328 56.048 -0.062 0.000 1.131 192 H CB 2.411 32.032 29.762 -0.234 0.000 1.849 192 H HN -0.301 nan 8.280 nan 0.000 0.555 193 V N 0.738 120.717 119.914 0.108 0.000 2.668 193 V HA 0.519 4.640 4.120 0.001 0.000 0.304 193 V C -0.465 175.505 176.094 -0.207 0.000 1.071 193 V CA -0.854 61.406 62.300 -0.066 0.000 0.894 193 V CB 1.709 33.346 31.823 -0.311 0.000 1.008 193 V HN 0.958 nan 8.190 nan 0.000 0.425 194 A N 4.481 127.226 122.820 -0.124 0.000 2.304 194 A HA 0.901 5.222 4.320 0.001 0.000 0.323 194 A C -1.404 176.016 177.584 -0.272 0.000 1.195 194 A CA -0.352 51.626 52.037 -0.098 0.000 0.826 194 A CB 0.634 19.706 19.000 0.119 0.000 1.184 194 A HN 0.733 nan 8.150 nan 0.000 0.496 195 Y N 0.666 120.941 120.300 -0.043 0.000 2.409 195 Y HA 0.575 5.125 4.550 0.001 0.000 0.339 195 Y C -0.124 175.691 175.900 -0.141 0.000 1.033 195 Y CA -0.814 57.195 58.100 -0.152 0.000 1.094 195 Y CB 2.117 40.429 38.460 -0.247 0.000 1.210 195 Y HN 0.690 nan 8.280 nan 0.000 0.456 196 D N 2.745 123.143 120.400 -0.002 0.000 2.575 196 D HA 0.497 5.138 4.640 0.001 0.000 0.250 196 D C -1.533 174.734 176.300 -0.054 0.000 1.279 196 D CA -0.130 53.858 54.000 -0.020 0.000 0.925 196 D CB 0.625 41.421 40.800 -0.007 0.000 1.261 196 D HN 0.508 nan 8.370 nan 0.000 0.567 197 I N 4.387 124.910 120.570 -0.077 0.000 2.478 197 I HA 0.520 4.691 4.170 0.001 0.000 0.287 197 I C -0.210 175.911 176.117 0.007 0.000 1.042 197 I CA -0.692 60.569 61.300 -0.065 0.000 1.067 197 I CB 1.437 39.295 38.000 -0.236 0.000 1.233 197 I HN 0.307 nan 8.210 nan 0.000 0.431 198 R N 3.013 123.554 120.500 0.069 0.000 2.764 198 R HA 0.634 4.975 4.340 0.001 0.000 0.270 198 R C -1.243 175.115 176.300 0.097 0.000 1.014 198 R CA -0.922 55.221 56.100 0.072 0.000 0.904 198 R CB 1.905 32.237 30.300 0.053 0.000 1.236 198 R HN 0.412 nan 8.270 nan 0.000 0.466 199 S N 1.395 117.141 115.700 0.077 0.000 2.532 199 S HA 0.345 4.815 4.470 0.001 0.000 0.318 199 S C 0.583 175.214 174.600 0.051 0.000 1.083 199 S CA -0.789 57.451 58.200 0.067 0.000 1.131 199 S CB 0.327 63.562 63.200 0.059 0.000 0.973 199 S HN 0.635 nan 8.310 nan 0.000 0.468 200 L N 4.299 125.554 121.223 0.053 0.000 2.286 200 L HA 0.246 4.587 4.340 0.001 0.000 0.203 200 L C 2.544 179.433 176.870 0.031 0.000 1.068 200 L CA 0.243 55.112 54.840 0.047 0.000 0.811 200 L CB -0.233 41.866 42.059 0.065 0.000 0.989 200 L HN 0.499 nan 8.230 nan 0.000 0.467 201 R N -0.034 120.474 120.500 0.015 0.000 2.075 201 R HA 0.019 4.359 4.340 0.001 0.000 0.226 201 R C 0.625 176.921 176.300 -0.006 0.000 1.114 201 R CA 0.729 56.827 56.100 -0.004 0.000 0.972 201 R CB 0.014 30.294 30.300 -0.033 0.000 0.869 201 R HN 0.132 nan 8.270 nan 0.000 0.437 202 N N 0.364 119.059 118.700 -0.008 0.000 2.558 202 N HA 0.062 4.802 4.740 0.001 0.000 0.285 202 N C -0.168 175.344 175.510 0.003 0.000 1.112 202 N CA -0.155 52.891 53.050 -0.006 0.000 0.857 202 N CB 1.264 39.741 38.487 -0.017 0.000 1.376 202 N HN -0.177 nan 8.380 nan 0.000 0.526 203 K N 1.610 122.015 120.400 0.009 0.000 2.360 203 K HA -0.052 4.269 4.320 0.001 0.000 0.201 203 K C 1.318 177.926 176.600 0.012 0.000 1.046 203 K CA 0.837 57.133 56.287 0.014 0.000 0.940 203 K CB -0.084 32.425 32.500 0.015 0.000 0.748 203 K HN 0.604 nan 8.250 nan 0.000 0.465 204 A N 1.136 123.959 122.820 0.006 0.000 2.067 204 A HA -0.048 4.273 4.320 0.001 0.000 0.217 204 A C 0.644 178.230 177.584 0.002 0.000 1.156 204 A CA 0.376 52.415 52.037 0.003 0.000 0.683 204 A CB -0.128 18.871 19.000 -0.001 0.000 0.808 204 A HN 0.227 nan 8.150 nan 0.000 0.455 205 N N 0.215 118.916 118.700 0.003 0.000 2.495 205 N HA 0.464 5.205 4.740 0.001 0.000 0.280 205 N C -2.806 172.716 175.510 0.021 0.000 1.168 205 N CA -1.836 51.215 53.050 0.002 0.000 0.978 205 N CB -0.023 38.457 38.487 -0.012 0.000 1.191 205 N HN 0.003 nan 8.380 nan 0.000 0.497 206 P HA 0.041 nan 4.420 nan 0.000 0.274 206 P C -0.533 176.825 177.300 0.097 0.000 1.260 206 P CA -0.318 62.818 63.100 0.060 0.000 0.793 206 P CB 0.302 32.027 31.700 0.040 0.000 1.048 207 D N 0.912 121.413 120.400 0.167 0.000 2.548 207 D HA -0.110 4.531 4.640 0.001 0.000 0.231 207 D C -0.169 176.247 176.300 0.193 0.000 1.142 207 D CA 0.318 54.434 54.000 0.193 0.000 0.866 207 D CB 0.517 41.480 40.800 0.270 0.000 1.190 207 D HN 0.405 nan 8.370 nan 0.000 0.469 208 D N -0.096 120.408 120.400 0.173 0.000 2.556 208 D HA 0.085 4.725 4.640 0.001 0.000 0.237 208 D C -0.588 175.907 176.300 0.324 0.000 1.296 208 D CA -0.302 53.800 54.000 0.170 0.000 0.807 208 D CB 0.298 41.062 40.800 -0.059 0.000 1.084 208 D HN 0.294 nan 8.370 nan 0.000 0.510 209 T N 0.676 115.400 114.554 0.284 0.000 3.071 209 T HA 0.568 4.919 4.350 0.001 0.000 0.311 209 T C -1.047 173.789 174.700 0.226 0.000 1.042 209 T CA -0.789 61.436 62.100 0.209 0.000 1.028 209 T CB 1.321 70.271 68.868 0.137 0.000 1.068 209 T HN 0.205 nan 8.240 nan 0.000 0.451 210 F N 0.052 120.029 119.950 0.045 0.000 2.668 210 F HA 0.854 5.382 4.527 0.001 0.000 0.309 210 F C -1.245 174.497 175.800 -0.097 0.000 1.117 210 F CA -1.022 56.934 58.000 -0.073 0.000 0.951 210 F CB 1.804 40.714 39.000 -0.150 0.000 1.323 210 F HN 0.563 nan 8.300 nan 0.000 0.451 211 E N 1.991 122.247 120.200 0.093 0.000 2.294 211 E HA 0.690 5.041 4.350 0.001 0.000 0.272 211 E C -1.982 174.643 176.600 0.042 0.000 0.896 211 E CA -0.932 55.468 56.400 -0.001 0.000 0.802 211 E CB 1.897 31.546 29.700 -0.084 0.000 1.267 211 E HN 1.128 nan 8.360 nan 0.000 0.406 212 A N 4.584 127.461 122.820 0.095 0.000 2.330 212 A HA 0.487 4.808 4.320 0.001 0.000 0.313 212 A C -0.857 176.690 177.584 -0.061 0.000 1.124 212 A CA -0.646 51.376 52.037 -0.025 0.000 0.774 212 A CB 1.333 20.399 19.000 0.110 0.000 1.198 212 A HN 0.640 nan 8.150 nan 0.000 0.465 213 Q N 1.690 121.410 119.800 -0.135 0.000 2.348 213 Q HA 0.498 4.838 4.340 0.001 0.000 0.265 213 Q C -1.514 174.329 176.000 -0.263 0.000 0.998 213 Q CA -0.695 54.972 55.803 -0.227 0.000 0.831 213 Q CB 1.942 30.543 28.738 -0.230 0.000 1.251 213 Q HN 0.575 nan 8.270 nan 0.000 0.456 214 L N 3.278 124.327 121.223 -0.291 0.000 2.272 214 L HA 0.434 4.775 4.340 0.001 0.000 0.289 214 L C -0.830 175.792 176.870 -0.413 0.000 1.032 214 L CA 0.036 54.737 54.840 -0.232 0.000 0.810 214 L CB 0.307 42.320 42.059 -0.077 0.000 1.205 214 L HN 0.471 nan 8.230 nan 0.000 0.422 215 F N 3.336 123.127 119.950 -0.264 0.000 2.404 215 F HA 0.397 4.925 4.527 0.001 0.000 0.354 215 F C -0.373 175.216 175.800 -0.351 0.000 1.122 215 F CA -0.456 57.440 58.000 -0.173 0.000 1.080 215 F CB 0.713 39.713 39.000 0.000 0.000 1.131 215 F HN 0.282 nan 8.300 nan 0.000 0.471 216 Y N 2.347 122.691 120.300 0.073 0.000 2.919 216 Y HA 0.492 5.042 4.550 0.001 0.000 0.341 216 Y C 0.935 176.848 175.900 0.022 0.000 1.045 216 Y CA -0.442 57.667 58.100 0.015 0.000 1.218 216 Y CB 0.917 39.330 38.460 -0.079 0.000 1.137 216 Y HN 0.892 nan 8.280 nan 0.000 0.577 217 G N 1.607 110.500 108.800 0.154 0.000 2.675 217 G HA2 -0.379 3.581 3.960 0.001 0.000 0.312 217 G HA3 -0.379 3.581 3.960 0.001 0.000 0.312 217 G C 0.776 175.759 174.900 0.139 0.000 1.186 217 G CA 0.865 46.039 45.100 0.123 0.000 0.965 217 G HN 0.476 nan 8.290 nan 0.000 0.548 218 D N 0.612 121.069 120.400 0.096 0.000 2.369 218 D HA 0.276 4.917 4.640 0.001 0.000 0.211 218 D C 0.801 177.137 176.300 0.060 0.000 1.077 218 D CA 0.062 54.113 54.000 0.085 0.000 0.842 218 D CB 0.500 41.331 40.800 0.051 0.000 0.947 218 D HN 0.312 nan 8.370 nan 0.000 0.509 219 L N 1.143 122.386 121.223 0.034 0.000 2.292 219 L HA 0.311 4.651 4.340 0.001 0.000 0.284 219 L C -0.269 176.577 176.870 -0.041 0.000 1.065 219 L CA -0.173 54.632 54.840 -0.059 0.000 0.806 219 L CB 0.961 42.887 42.059 -0.222 0.000 1.175 219 L HN -0.324 nan 8.230 nan 0.000 0.431 220 K N 4.481 124.808 120.400 -0.123 0.000 2.413 220 K HA 0.785 5.105 4.320 0.001 0.000 0.257 220 K C -1.366 175.118 176.600 -0.194 0.000 0.946 220 K CA -0.613 55.501 56.287 -0.288 0.000 0.823 220 K CB 1.445 33.712 32.500 -0.389 0.000 1.109 220 K HN 0.798 nan 8.250 nan 0.000 0.427 221 A N 5.734 128.468 122.820 -0.143 0.000 2.288 221 A HA 0.557 4.878 4.320 0.001 0.000 0.320 221 A C -0.595 176.950 177.584 -0.065 0.000 1.217 221 A CA -0.774 51.265 52.037 0.004 0.000 0.840 221 A CB 0.290 19.421 19.000 0.219 0.000 1.179 221 A HN 0.759 nan 8.150 nan 0.000 0.504 222 I N 3.039 123.585 120.570 -0.040 0.000 2.378 222 I HA 0.404 4.575 4.170 0.001 0.000 0.291 222 I C -0.784 175.291 176.117 -0.070 0.000 0.992 222 I CA -0.767 60.481 61.300 -0.085 0.000 1.154 222 I CB 1.860 39.790 38.000 -0.116 0.000 1.315 222 I HN 0.285 nan 8.210 nan 0.000 0.448 223 V N 7.095 126.986 119.914 -0.038 0.000 2.495 223 V HA 0.567 4.687 4.120 0.001 0.000 0.298 223 V C -0.341 175.695 176.094 -0.097 0.000 1.031 223 V CA -0.606 61.691 62.300 -0.005 0.000 0.871 223 V CB 1.892 33.836 31.823 0.201 0.000 0.988 223 V HN 0.825 nan 8.190 nan 0.000 0.432 224 K N 1.792 121.964 120.400 -0.379 0.000 2.568 224 K HA 0.839 5.160 4.320 0.001 0.000 0.273 224 K C -1.196 174.946 176.600 -0.764 0.000 0.951 224 K CA -0.770 55.117 56.287 -0.666 0.000 0.854 224 K CB 2.516 34.672 32.500 -0.573 0.000 1.424 224 K HN 0.660 nan 8.250 nan 0.000 0.427 225 T N -1.951 112.002 114.554 -1.002 0.000 2.923 225 T HA 0.639 4.990 4.350 0.001 0.000 0.311 225 T C -1.096 173.421 174.700 -0.306 0.000 1.183 225 T CA -0.723 61.041 62.100 -0.561 0.000 1.020 225 T CB 1.775 70.365 68.868 -0.464 0.000 1.165 225 T HN 0.722 nan 8.240 nan 0.000 0.482 226 S N -0.105 115.545 115.700 -0.084 0.000 2.550 226 S HA 0.490 4.960 4.470 0.001 0.000 0.270 226 S C -1.058 173.606 174.600 0.107 0.000 1.145 226 S CA -0.625 57.626 58.200 0.084 0.000 0.852 226 S CB 1.271 64.529 63.200 0.097 0.000 1.119 226 S HN 0.876 nan 8.310 nan 0.000 0.465 227 H N 2.325 121.504 119.070 0.182 0.000 2.520 227 H HA 0.474 5.030 4.556 0.001 0.000 0.284 227 H C -0.315 175.075 175.328 0.105 0.000 1.037 227 H CA 0.301 56.468 56.048 0.198 0.000 1.168 227 H CB 0.193 30.026 29.762 0.118 0.000 1.497 227 H HN 0.276 nan 8.280 nan 0.000 0.547 228 L N 0.973 122.331 121.223 0.225 0.000 2.732 228 L HA 0.360 4.701 4.340 0.001 0.000 0.246 228 L C -0.922 176.136 176.870 0.313 0.000 1.407 228 L CA -0.343 54.635 54.840 0.231 0.000 0.861 228 L CB 1.151 43.315 42.059 0.174 0.000 1.161 228 L HN -0.081 nan 8.230 nan 0.000 0.510 229 V N 0.503 120.638 119.914 0.369 0.000 2.385 229 V HA 0.193 4.313 4.120 0.001 0.000 0.277 229 V C 0.776 176.995 176.094 0.209 0.000 1.012 229 V CA -0.551 61.901 62.300 0.253 0.000 0.832 229 V CB 1.650 33.615 31.823 0.236 0.000 1.028 229 V HN 0.337 nan 8.190 nan 0.000 0.436 230 K N 4.077 124.501 120.400 0.040 0.000 2.025 230 K HA 0.166 4.487 4.320 0.001 0.000 0.207 230 K C 0.559 177.076 176.600 -0.139 0.000 1.049 230 K CA 1.567 57.705 56.287 -0.249 0.000 0.933 230 K CB 0.075 32.297 32.500 -0.462 0.000 0.714 230 K HN 0.631 nan 8.250 nan 0.000 0.438 231 I N 2.271 122.763 120.570 -0.129 0.000 2.307 231 I HA 0.074 4.244 4.170 0.001 0.000 0.289 231 I C -0.459 175.570 176.117 -0.146 0.000 1.021 231 I CA -0.761 60.462 61.300 -0.130 0.000 1.224 231 I CB 1.167 39.078 38.000 -0.148 0.000 1.376 231 I HN 0.130 nan 8.210 nan 0.000 0.470 232 D N 5.504 125.861 120.400 -0.071 0.000 2.423 232 D HA 0.060 4.700 4.640 0.001 0.000 0.238 232 D C -0.310 175.955 176.300 -0.059 0.000 1.142 232 D CA 0.610 54.591 54.000 -0.032 0.000 0.884 232 D CB 0.825 41.638 40.800 0.021 0.000 1.199 232 D HN 0.195 nan 8.370 nan 0.000 0.438 233 Y N 0.592 120.760 120.300 -0.220 0.000 2.340 233 Y HA 0.270 4.821 4.550 0.001 0.000 0.327 233 Y C -1.504 174.098 175.900 -0.498 0.000 1.321 233 Y CA -1.893 55.959 58.100 -0.412 0.000 1.433 233 Y CB -0.216 37.635 38.460 -1.016 0.000 1.373 233 Y HN 0.188 nan 8.280 nan 0.000 0.538 234 P HA 0.089 nan 4.420 nan 0.000 0.274 234 P C 0.066 177.110 177.300 -0.426 0.000 1.231 234 P CA -0.284 62.257 63.100 -0.932 0.000 0.790 234 P CB 0.937 32.101 31.700 -0.893 0.000 0.951 235 K N 1.808 122.017 120.400 -0.319 0.000 2.057 235 K HA 0.021 4.341 4.320 0.001 0.000 0.207 235 K C -0.251 176.078 176.600 -0.451 0.000 1.049 235 K CA 1.635 57.739 56.287 -0.305 0.000 0.931 235 K CB -0.268 32.137 32.500 -0.158 0.000 0.714 235 K HN 0.393 nan 8.250 nan 0.000 0.440 236 F N -0.407 119.532 119.950 -0.018 0.000 2.569 236 F HA 0.472 5.000 4.527 0.001 0.000 0.312 236 F C -0.696 175.104 175.800 0.000 0.000 1.109 236 F CA -1.000 57.045 58.000 0.075 0.000 0.919 236 F CB 1.826 40.960 39.000 0.223 0.000 1.211 236 F HN -0.292 nan 8.300 nan 0.000 0.446 237 I N 3.771 124.473 120.570 0.220 0.000 2.499 237 I HA 0.577 4.748 4.170 0.001 0.000 0.288 237 I C -1.347 174.792 176.117 0.035 0.000 1.048 237 I CA -0.953 60.361 61.300 0.024 0.000 1.062 237 I CB 2.144 40.108 38.000 -0.059 0.000 1.238 237 I HN 0.184 nan 8.210 nan 0.000 0.426 238 V N 5.219 125.112 119.914 -0.034 0.000 2.577 238 V HA 0.460 4.581 4.120 0.001 0.000 0.303 238 V C -0.826 175.174 176.094 -0.157 0.000 1.042 238 V CA -0.658 61.637 62.300 -0.009 0.000 0.872 238 V CB 1.912 33.809 31.823 0.123 0.000 0.998 238 V HN 0.580 nan 8.190 nan 0.000 0.423 239 H N 2.598 121.730 119.070 0.104 0.000 2.489 239 H HA 0.764 5.321 4.556 0.001 0.000 0.343 239 H C 0.218 175.578 175.328 0.052 0.000 1.086 239 H CA -0.161 55.934 56.048 0.078 0.000 1.198 239 H CB 2.374 32.172 29.762 0.060 0.000 1.490 239 H HN 0.870 nan 8.280 nan 0.000 0.504 240 G N 0.792 109.705 108.800 0.187 0.000 2.630 240 G HA2 0.240 4.201 3.960 0.001 0.000 0.296 240 G HA3 0.240 4.201 3.960 0.001 0.000 0.296 240 G C 0.441 175.398 174.900 0.095 0.000 1.285 240 G CA -0.756 44.407 45.100 0.105 0.000 0.958 240 G HN 0.419 nan 8.290 nan 0.000 0.479 241 K N -0.495 119.943 120.400 0.063 0.000 2.280 241 K HA -0.050 4.270 4.320 0.001 0.000 0.202 241 K C 1.566 178.205 176.600 0.065 0.000 1.047 241 K CA 0.955 57.273 56.287 0.053 0.000 0.942 241 K CB 0.090 32.612 32.500 0.037 0.000 0.739 241 K HN 0.333 nan 8.250 nan 0.000 0.457 242 K N -0.388 120.062 120.400 0.084 0.000 2.355 242 K HA 0.132 4.453 4.320 0.001 0.000 0.198 242 K C 0.604 177.303 176.600 0.165 0.000 1.039 242 K CA 0.018 56.372 56.287 0.112 0.000 1.075 242 K CB 1.481 34.050 32.500 0.116 0.000 0.870 242 K HN 0.143 nan 8.250 nan 0.000 0.540 243 G N -0.148 108.750 108.800 0.164 0.000 2.428 243 G HA2 0.299 4.259 3.960 0.001 0.000 0.304 243 G HA3 0.299 4.259 3.960 0.001 0.000 0.304 243 G C -1.507 173.531 174.900 0.229 0.000 1.303 243 G CA -0.567 44.660 45.100 0.212 0.000 0.825 243 G HN -0.070 nan 8.290 nan 0.000 0.484 244 S N -1.078 114.769 115.700 0.246 0.000 2.569 244 S HA 0.758 5.229 4.470 0.001 0.000 0.280 244 S C -1.768 172.958 174.600 0.210 0.000 1.111 244 S CA -0.455 57.893 58.200 0.246 0.000 0.887 244 S CB 1.931 65.321 63.200 0.317 0.000 1.095 244 S HN 0.940 nan 8.310 nan 0.000 0.476 245 F N 3.375 123.318 119.950 -0.012 0.000 2.518 245 F HA 0.716 5.244 4.527 0.001 0.000 0.323 245 F C -1.643 174.136 175.800 -0.034 0.000 1.129 245 F CA -0.842 57.151 58.000 -0.011 0.000 0.920 245 F CB 0.716 39.694 39.000 -0.037 0.000 1.160 245 F HN 0.342 nan 8.300 nan 0.000 0.440 246 I N 5.464 125.560 120.570 -0.789 0.000 2.499 246 I HA 0.367 4.538 4.170 0.001 0.000 0.288 246 I C -1.156 174.499 176.117 -0.770 0.000 1.048 246 I CA -0.816 60.138 61.300 -0.577 0.000 1.062 246 I CB 1.725 39.589 38.000 -0.227 0.000 1.238 246 I HN 0.525 nan 8.210 nan 0.000 0.426 247 K N 6.013 126.106 120.400 -0.512 0.000 2.545 247 K HA 0.485 4.806 4.320 0.001 0.000 0.252 247 K C -1.881 174.638 176.600 -0.135 0.000 0.948 247 K CA -0.371 55.772 56.287 -0.240 0.000 0.827 247 K CB 0.987 33.515 32.500 0.047 0.000 1.128 247 K HN 0.310 nan 8.250 nan 0.000 0.429 248 Y N 2.066 122.330 120.300 -0.059 0.000 2.387 248 Y HA 0.621 5.171 4.550 0.001 0.000 0.330 248 Y C 0.873 176.760 175.900 -0.023 0.000 1.133 248 Y CA 0.543 58.615 58.100 -0.047 0.000 1.152 248 Y CB 2.260 40.682 38.460 -0.062 0.000 1.215 248 Y HN 0.843 nan 8.280 nan 0.000 0.466 249 G N 2.721 111.590 108.800 0.115 0.000 2.785 249 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 249 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 249 G C -1.441 173.478 174.900 0.031 0.000 1.155 249 G CA -0.728 44.406 45.100 0.056 0.000 0.760 249 G HN 0.776 nan 8.290 nan 0.000 0.624 250 I N 1.049 121.610 120.570 -0.016 0.000 2.793 250 I HA 0.434 4.604 4.170 0.001 0.000 0.313 250 I C 0.721 176.857 176.117 0.033 0.000 0.998 250 I CA -1.047 60.244 61.300 -0.015 0.000 1.140 250 I CB 1.248 39.161 38.000 -0.146 0.000 1.327 250 I HN 0.775 nan 8.210 nan 0.000 0.491 251 D N 4.145 124.592 120.400 0.079 0.000 2.533 251 D HA -0.095 4.545 4.640 0.001 0.000 0.236 251 D C 0.022 176.337 176.300 0.025 0.000 1.137 251 D CA 0.206 54.246 54.000 0.067 0.000 0.867 251 D CB 1.045 41.912 40.800 0.112 0.000 1.170 251 D HN 0.455 nan 8.370 nan 0.000 0.474 252 Q N 2.618 122.396 119.800 -0.037 0.000 2.320 252 Q HA -0.023 4.317 4.340 0.001 0.000 0.201 252 Q C 1.515 177.418 176.000 -0.162 0.000 0.910 252 Q CA 0.275 56.031 55.803 -0.079 0.000 0.946 252 Q CB 0.330 29.006 28.738 -0.103 0.000 1.062 252 Q HN 0.646 nan 8.270 nan 0.000 0.503 253 Q N 0.660 120.361 119.800 -0.165 0.000 2.061 253 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 253 Q C 1.846 177.887 176.000 0.069 0.000 0.984 253 Q CA 1.454 57.138 55.803 -0.198 0.000 0.846 253 Q CB -0.055 28.626 28.738 -0.096 0.000 0.902 253 Q HN 0.448 nan 8.270 nan 0.000 0.421 254 E N 0.088 120.437 120.200 0.247 0.000 2.085 254 E HA -0.203 4.147 4.350 0.001 0.000 0.194 254 E C 1.748 178.442 176.600 0.157 0.000 0.994 254 E CA 1.618 58.209 56.400 0.317 0.000 0.801 254 E CB 0.121 30.056 29.700 0.391 0.000 0.743 254 E HN 0.276 nan 8.360 nan 0.000 0.453 255 T N -0.051 114.551 114.554 0.080 0.000 2.708 255 T HA -0.126 4.225 4.350 0.001 0.000 0.266 255 T C 2.050 176.757 174.700 0.011 0.000 1.037 255 T CA 1.451 63.574 62.100 0.038 0.000 1.146 255 T CB -0.217 68.653 68.868 0.003 0.000 0.865 255 T HN 0.116 nan 8.240 nan 0.000 0.435 256 S N 1.349 117.016 115.700 -0.055 0.000 2.355 256 S HA 0.051 4.521 4.470 0.001 0.000 0.222 256 S C 2.092 176.736 174.600 0.074 0.000 1.031 256 S CA 0.836 59.014 58.200 -0.037 0.000 0.993 256 S CB -0.509 62.545 63.200 -0.243 0.000 0.859 256 S HN 0.337 nan 8.310 nan 0.000 0.453 257 L N 1.270 122.559 121.223 0.109 0.000 2.012 257 L HA -0.173 4.168 4.340 0.001 0.000 0.210 257 L C 2.451 179.344 176.870 0.038 0.000 1.073 257 L CA 1.371 56.269 54.840 0.097 0.000 0.748 257 L CB -0.531 41.567 42.059 0.064 0.000 0.891 257 L HN 0.261 nan 8.230 nan 0.000 0.431 258 K N 0.119 120.546 120.400 0.046 0.000 2.147 258 K HA -0.097 4.224 4.320 0.001 0.000 0.205 258 K C 1.683 178.306 176.600 0.039 0.000 1.049 258 K CA 1.268 57.581 56.287 0.044 0.000 0.936 258 K CB -0.196 32.347 32.500 0.072 0.000 0.722 258 K HN 0.274 nan 8.250 nan 0.000 0.446 259 A N 1.628 124.472 122.820 0.041 0.000 2.359 259 A HA 0.009 4.330 4.320 0.001 0.000 0.240 259 A C 0.181 177.787 177.584 0.036 0.000 1.306 259 A CA -0.053 52.005 52.037 0.036 0.000 0.898 259 A CB -0.628 18.391 19.000 0.032 0.000 0.956 259 A HN 0.497 nan 8.150 nan 0.000 0.497 260 N N -0.754 117.967 118.700 0.034 0.000 2.714 260 N HA -0.160 4.581 4.740 0.001 0.000 0.253 260 N C -0.405 175.127 175.510 0.038 0.000 1.024 260 N CA 1.081 54.146 53.050 0.026 0.000 0.726 260 N CB -1.569 36.927 38.487 0.015 0.000 0.908 260 N HN 0.598 nan 8.380 nan 0.000 0.542 264 G N 0.450 108.964 108.800 -0.475 0.000 2.347 264 G HA2 -0.242 3.718 3.960 0.001 0.000 0.247 264 G HA3 -0.242 3.718 3.960 0.001 0.000 0.247 264 G C 0.211 175.053 174.900 -0.096 0.000 1.037 264 G CA 0.569 45.559 45.100 -0.184 0.000 0.622 264 G HN 0.743 nan 8.290 nan 0.000 0.521 265 E N 2.384 122.518 120.200 -0.111 0.000 2.409 265 E HA 0.347 4.697 4.350 0.001 0.000 0.257 265 E C -2.047 174.585 176.600 0.054 0.000 1.150 265 E CA -1.061 55.325 56.400 -0.023 0.000 0.942 265 E CB 0.395 30.084 29.700 -0.019 0.000 0.979 265 E HN 0.305 nan 8.360 nan 0.000 0.447 266 P HA -0.024 nan 4.420 nan 0.000 0.267 266 P C 0.435 177.781 177.300 0.077 0.000 1.209 266 P CA 0.477 63.609 63.100 0.054 0.000 0.763 266 P CB 0.585 32.303 31.700 0.030 0.000 0.816 267 G N 2.688 111.538 108.800 0.083 0.000 2.159 267 G HA2 -0.289 3.672 3.960 0.001 0.000 0.256 267 G HA3 -0.289 3.672 3.960 0.001 0.000 0.256 267 G C -0.118 174.837 174.900 0.091 0.000 0.977 267 G CA -0.313 44.828 45.100 0.069 0.000 0.652 267 G HN 0.556 nan 8.290 nan 0.000 0.531 268 F N 1.592 121.541 119.950 -0.001 0.000 2.578 268 F HA 0.413 4.941 4.527 0.001 0.000 0.381 268 F C 1.280 177.087 175.800 0.011 0.000 1.069 268 F CA 0.467 58.467 58.000 -0.000 0.000 1.231 268 F CB 0.484 39.478 39.000 -0.010 0.000 1.086 268 F HN 1.538 nan 8.300 nan 0.000 0.564 269 A N 4.220 126.576 122.820 -0.773 0.000 2.704 269 A HA -0.027 4.293 4.320 0.001 0.000 0.299 269 A C 0.628 178.087 177.584 -0.207 0.000 1.507 269 A CA 0.593 52.297 52.037 -0.555 0.000 0.776 269 A CB -2.357 16.237 19.000 -0.677 0.000 1.027 269 A HN 1.927 nan 8.150 nan 0.000 0.475 270 A N 0.171 122.917 122.820 -0.123 0.000 2.520 270 A HA 0.476 4.797 4.320 0.001 0.000 0.245 270 A C 0.405 177.964 177.584 -0.042 0.000 1.072 270 A CA 0.788 52.797 52.037 -0.048 0.000 0.761 270 A CB 0.182 19.168 19.000 -0.023 0.000 1.004 270 A HN 0.707 nan 8.150 nan 0.000 0.499 271 D N 1.524 121.912 120.400 -0.019 0.000 2.736 271 D HA 0.202 4.842 4.640 0.001 0.000 0.243 271 D C -0.467 175.836 176.300 0.006 0.000 1.304 271 D CA -0.389 53.607 54.000 -0.007 0.000 0.934 271 D CB 1.328 42.127 40.800 -0.001 0.000 1.382 271 D HN 0.487 nan 8.370 nan 0.000 0.571 272 D N 0.818 121.220 120.400 0.004 0.000 2.249 272 D HA -0.055 4.585 4.640 0.001 0.000 0.205 272 D C 1.205 177.512 176.300 0.011 0.000 0.962 272 D CA 0.431 54.434 54.000 0.005 0.000 0.860 272 D CB 0.278 41.077 40.800 -0.003 0.000 0.955 272 D HN 0.470 nan 8.370 nan 0.000 0.505 273 S N 0.707 116.418 115.700 0.018 0.000 2.572 273 S HA 0.204 4.675 4.470 0.001 0.000 0.262 273 S C 0.241 174.865 174.600 0.039 0.000 1.375 273 S CA -0.451 57.767 58.200 0.030 0.000 0.996 273 S CB 1.128 64.359 63.200 0.052 0.000 0.892 273 S HN 0.083 nan 8.310 nan 0.000 0.562 274 V N -2.325 117.615 119.914 0.044 0.000 3.087 274 V HA 0.854 4.975 4.120 0.001 0.000 0.306 274 V C 0.182 176.299 176.094 0.039 0.000 1.187 274 V CA -0.642 61.688 62.300 0.049 0.000 0.999 274 V CB 1.265 33.109 31.823 0.036 0.000 1.049 274 V HN 1.255 nan 8.190 nan 0.000 0.431 275 G N 1.431 110.277 108.800 0.077 0.000 2.333 275 G HA2 0.551 4.512 3.960 0.001 0.000 0.290 275 G HA3 0.551 4.512 3.960 0.001 0.000 0.290 275 G C -0.584 174.296 174.900 -0.034 0.000 1.150 275 G CA -0.477 44.630 45.100 0.013 0.000 0.895 275 G HN 0.989 nan 8.290 nan 0.000 0.444 276 V N 3.624 123.392 119.914 -0.244 0.000 2.407 276 V HA 0.393 4.514 4.120 0.001 0.000 0.278 276 V C -0.146 175.928 176.094 -0.033 0.000 1.037 276 V CA -0.674 61.573 62.300 -0.089 0.000 0.900 276 V CB 1.241 33.023 31.823 -0.069 0.000 0.983 276 V HN 0.600 nan 8.190 nan 0.000 0.459 277 L N 4.921 126.229 121.223 0.141 0.000 2.349 277 L HA 0.633 4.973 4.340 0.001 0.000 0.278 277 L C -0.490 176.536 176.870 0.260 0.000 0.996 277 L CA 0.046 55.041 54.840 0.258 0.000 0.825 277 L CB 1.673 43.922 42.059 0.316 0.000 1.243 277 L HN 0.799 nan 8.230 nan 0.000 0.412 278 E N 4.219 124.571 120.200 0.255 0.000 2.224 278 E HA 0.558 4.908 4.350 0.001 0.000 0.265 278 E C -1.925 174.841 176.600 0.278 0.000 0.878 278 E CA -0.570 55.943 56.400 0.189 0.000 0.759 278 E CB 1.389 31.150 29.700 0.102 0.000 1.164 278 E HN 0.544 nan 8.360 nan 0.000 0.414 279 Y N 0.134 120.468 120.300 0.055 0.000 2.689 279 Y HA 0.562 5.113 4.550 0.001 0.000 0.333 279 Y C -1.752 174.171 175.900 0.037 0.000 1.208 279 Y CA -1.272 56.859 58.100 0.051 0.000 1.055 279 Y CB 0.674 39.166 38.460 0.053 0.000 1.304 279 Y HN 0.073 nan 8.280 nan 0.000 0.455 280 V N 3.970 123.949 119.914 0.109 0.000 2.348 280 V HA 0.228 4.349 4.120 0.001 0.000 0.270 280 V C 0.144 176.307 176.094 0.115 0.000 1.037 280 V CA -0.689 61.621 62.300 0.017 0.000 0.872 280 V CB 0.087 31.939 31.823 0.049 0.000 1.002 280 V HN 0.904 nan 8.190 nan 0.000 0.464 281 N N 3.203 121.902 118.700 -0.001 0.000 2.294 281 N HA 0.070 4.810 4.740 0.001 0.000 0.248 281 N C 0.225 175.792 175.510 0.095 0.000 1.300 281 N CA -0.691 52.441 53.050 0.137 0.000 0.925 281 N CB 0.815 39.342 38.487 0.066 0.000 1.188 281 N HN 0.489 nan 8.380 nan 0.000 0.512 282 D N -0.025 120.431 120.400 0.095 0.000 2.265 282 D HA -0.132 4.509 4.640 0.001 0.000 0.208 282 D C 0.672 176.994 176.300 0.037 0.000 0.977 282 D CA 1.444 55.479 54.000 0.059 0.000 0.871 282 D CB -0.118 40.713 40.800 0.052 0.000 0.925 282 D HN 0.574 nan 8.370 nan 0.000 0.485 283 E N -0.565 119.652 120.200 0.028 0.000 2.489 283 E HA 0.203 4.554 4.350 0.001 0.000 0.193 283 E C 1.429 178.033 176.600 0.007 0.000 1.057 283 E CA 0.379 56.787 56.400 0.013 0.000 0.866 283 E CB 0.024 29.728 29.700 0.007 0.000 0.916 283 E HN 0.272 nan 8.360 nan 0.000 0.500 284 G N -0.197 108.609 108.800 0.010 0.000 2.159 284 G HA2 -0.281 3.680 3.960 0.001 0.000 0.256 284 G HA3 -0.281 3.680 3.960 0.001 0.000 0.256 284 G C 0.233 175.125 174.900 -0.013 0.000 0.977 284 G CA 0.347 45.449 45.100 0.004 0.000 0.652 284 G HN 0.207 nan 8.290 nan 0.000 0.531 285 V N 1.616 121.513 119.914 -0.029 0.000 2.439 285 V HA 0.506 4.627 4.120 0.001 0.000 0.282 285 V C 0.962 176.995 176.094 -0.102 0.000 1.039 285 V CA -0.009 62.259 62.300 -0.053 0.000 0.913 285 V CB 1.587 33.379 31.823 -0.051 0.000 0.983 285 V HN 0.281 nan 8.190 nan 0.000 0.460 286 T N 5.207 119.704 114.554 -0.096 0.000 2.799 286 T HA 0.355 4.705 4.350 0.001 0.000 0.296 286 T C -0.088 174.495 174.700 -0.194 0.000 0.947 286 T CA 0.050 62.069 62.100 -0.135 0.000 1.141 286 T CB 0.611 69.436 68.868 -0.073 0.000 0.891 286 T HN 0.394 nan 8.240 nan 0.000 0.533 287 V N 4.425 124.120 119.914 -0.365 0.000 2.715 287 V HA 0.602 4.723 4.120 0.001 0.000 0.310 287 V C 0.114 176.039 176.094 -0.283 0.000 1.054 287 V CA -1.048 61.029 62.300 -0.372 0.000 0.928 287 V CB 2.096 33.576 31.823 -0.571 0.000 1.007 287 V HN 0.724 nan 8.190 nan 0.000 0.437 288 R N 2.524 122.956 120.500 -0.114 0.000 2.480 288 R HA 0.626 4.966 4.340 0.001 0.000 0.306 288 R C -1.020 175.305 176.300 0.042 0.000 0.958 288 R CA -0.437 55.658 56.100 -0.009 0.000 0.861 288 R CB 1.689 31.986 30.300 -0.005 0.000 1.171 288 R HN 0.861 nan 8.270 nan 0.000 0.445 289 E N 2.413 122.680 120.200 0.111 0.000 2.266 289 E HA 0.250 4.601 4.350 0.001 0.000 0.268 289 E C -0.926 175.737 176.600 0.106 0.000 0.879 289 E CA -0.752 55.719 56.400 0.119 0.000 0.762 289 E CB 2.642 32.450 29.700 0.181 0.000 1.199 289 E HN 0.523 nan 8.360 nan 0.000 0.422 293 P HA -0.057 nan 4.420 nan 0.000 0.261 293 P C -0.384 176.945 177.300 0.048 0.000 1.173 293 P CA 0.111 63.252 63.100 0.068 0.000 0.760 293 P CB 0.499 32.238 31.700 0.065 0.000 0.783 297 D N 0.556 120.959 120.400 0.004 0.000 2.318 297 D HA 0.281 4.922 4.640 0.001 0.000 0.233 297 D C 0.288 176.516 176.300 -0.119 0.000 1.348 297 D CA -0.586 53.406 54.000 -0.014 0.000 0.983 297 D CB 0.520 41.334 40.800 0.022 0.000 1.416 297 D HN 0.206 nan 8.370 nan 0.000 0.558 298 Y N 1.925 122.057 120.300 -0.279 0.000 2.315 298 Y HA 0.057 4.608 4.550 0.001 0.000 0.288 298 Y C 2.438 178.098 175.900 -0.400 0.000 1.154 298 Y CA 1.407 59.269 58.100 -0.396 0.000 1.229 298 Y CB -0.525 37.545 38.460 -0.650 0.000 0.980 298 Y HN 0.558 nan 8.280 nan 0.000 0.540 299 G N -0.210 108.396 108.800 -0.323 0.000 2.498 299 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 299 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 299 G C 1.759 176.637 174.900 -0.037 0.000 1.119 299 G CA 0.326 45.444 45.100 0.031 0.000 0.766 299 G HN 0.337 nan 8.290 nan 0.000 0.552 300 R N -0.319 119.979 120.500 -0.338 0.000 2.293 300 R HA 0.013 4.354 4.340 0.001 0.000 0.219 300 R C 2.306 178.276 176.300 -0.549 0.000 1.091 300 R CA 0.504 56.223 56.100 -0.634 0.000 1.004 300 R CB -0.121 29.355 30.300 -1.374 0.000 0.865 300 R HN 0.352 nan 8.270 nan 0.000 0.469 301 V N -0.511 119.227 119.914 -0.293 0.000 2.379 301 V HA -0.215 3.906 4.120 0.001 0.000 0.245 301 V C 1.488 177.403 176.094 -0.298 0.000 1.044 301 V CA 1.525 63.639 62.300 -0.309 0.000 1.036 301 V CB -0.470 31.244 31.823 -0.182 0.000 0.664 301 V HN 0.254 nan 8.190 nan 0.000 0.453 302 Y N 0.488 120.727 120.300 -0.102 0.000 2.373 302 Y HA -0.114 4.436 4.550 0.001 0.000 0.293 302 Y C 2.433 178.491 175.900 0.263 0.000 1.129 302 Y CA 1.214 59.250 58.100 -0.105 0.000 1.226 302 Y CB -0.230 37.974 38.460 -0.426 0.000 1.000 302 Y HN 0.310 nan 8.280 nan 0.000 0.549 303 D N -0.311 120.258 120.400 0.281 0.000 2.149 303 D HA -0.122 4.519 4.640 0.001 0.000 0.201 303 D C 2.240 178.709 176.300 0.282 0.000 0.972 303 D CA 1.271 55.445 54.000 0.290 0.000 0.835 303 D CB -0.341 40.520 40.800 0.101 0.000 0.966 303 D HN 0.341 nan 8.370 nan 0.000 0.476 304 A N 1.107 124.007 122.820 0.135 0.000 1.898 304 A HA -0.094 4.226 4.320 0.001 0.000 0.216 304 A C 2.152 179.860 177.584 0.207 0.000 1.181 304 A CA 0.703 52.826 52.037 0.143 0.000 0.620 304 A CB -0.477 18.555 19.000 0.053 0.000 0.819 304 A HN 0.127 nan 8.150 nan 0.000 0.442 305 L N -1.655 119.691 121.223 0.204 0.000 2.141 305 L HA -0.144 4.197 4.340 0.001 0.000 0.209 305 L C 2.375 179.495 176.870 0.418 0.000 1.094 305 L CA 1.802 56.810 54.840 0.281 0.000 0.763 305 L CB -1.506 40.679 42.059 0.209 0.000 0.908 305 L HN 0.647 nan 8.230 nan 0.000 0.437 306 Y N 1.243 121.823 120.300 0.465 0.000 2.165 306 Y HA -0.282 4.269 4.550 0.001 0.000 0.286 306 Y C 2.732 178.658 175.900 0.043 0.000 1.155 306 Y CA 1.826 60.056 58.100 0.218 0.000 1.164 306 Y CB -0.012 38.570 38.460 0.203 0.000 0.978 306 Y HN 0.264 nan 8.280 nan 0.000 0.513 307 Q N -1.327 118.608 119.800 0.225 0.000 2.230 307 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 307 Q C 2.004 178.042 176.000 0.063 0.000 0.963 307 Q CA 1.616 57.515 55.803 0.160 0.000 0.866 307 Q CB -0.028 28.883 28.738 0.288 0.000 0.931 307 Q HN 0.430 nan 8.270 nan 0.000 0.452 308 T N 0.930 115.536 114.554 0.087 0.000 2.812 308 T HA -0.015 4.336 4.350 0.001 0.000 0.264 308 T C 1.834 176.534 174.700 0.001 0.000 1.042 308 T CA 0.751 62.895 62.100 0.074 0.000 1.140 308 T CB 0.021 68.964 68.868 0.125 0.000 0.870 308 T HN 0.184 nan 8.240 nan 0.000 0.445 309 I N 0.890 121.431 120.570 -0.049 0.000 2.333 309 I HA -0.090 4.081 4.170 0.001 0.000 0.246 309 I C 2.598 178.565 176.117 -0.249 0.000 1.106 309 I CA 0.988 62.222 61.300 -0.110 0.000 1.411 309 I CB -0.382 37.564 38.000 -0.089 0.000 1.082 309 I HN 0.217 nan 8.210 nan 0.000 0.420 310 T N -0.783 113.488 114.554 -0.471 0.000 2.809 310 T HA -0.063 4.287 4.350 0.001 0.000 0.260 310 T C 1.451 175.781 174.700 -0.616 0.000 1.039 310 T CA 1.132 62.811 62.100 -0.702 0.000 1.141 310 T CB -0.129 67.992 68.868 -1.244 0.000 0.869 310 T HN 0.319 nan 8.240 nan 0.000 0.437 311 H N -0.457 118.550 119.070 -0.105 0.000 2.755 311 H HA 0.407 4.964 4.556 0.001 0.000 0.273 311 H C 1.769 177.086 175.328 -0.019 0.000 1.055 311 H CA 0.341 56.362 56.048 -0.045 0.000 1.191 311 H CB 0.322 30.073 29.762 -0.017 0.000 1.536 311 H HN 0.508 nan 8.280 nan 0.000 0.529 312 G N 1.361 110.182 108.800 0.035 0.000 2.155 312 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 312 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 312 G C 0.663 175.602 174.900 0.065 0.000 0.983 312 G CA 0.293 45.418 45.100 0.041 0.000 0.676 312 G HN 0.716 nan 8.290 nan 0.000 0.528 313 A N 1.023 123.899 122.820 0.095 0.000 2.520 313 A HA 0.560 4.881 4.320 0.001 0.000 0.235 313 A C -0.619 177.018 177.584 0.088 0.000 1.065 313 A CA -0.007 52.089 52.037 0.099 0.000 0.764 313 A CB 0.160 19.239 19.000 0.132 0.000 1.002 313 A HN 0.398 nan 8.150 nan 0.000 0.502 314 P HA -0.018 nan 4.420 nan 0.000 0.267 314 P C -0.368 176.992 177.300 0.099 0.000 1.200 314 P CA -0.204 62.935 63.100 0.064 0.000 0.772 314 P CB 0.280 32.005 31.700 0.042 0.000 0.855 315 N N 1.309 120.063 118.700 0.089 0.000 2.458 315 N HA -0.107 4.634 4.740 0.001 0.000 0.258 315 N C 1.309 176.913 175.510 0.158 0.000 1.219 315 N CA -0.064 53.075 53.050 0.148 0.000 0.902 315 N CB 0.002 38.545 38.487 0.094 0.000 1.076 315 N HN 0.405 nan 8.380 nan 0.000 0.455 316 Y N 2.087 122.428 120.300 0.067 0.000 2.315 316 Y HA 0.086 4.637 4.550 0.001 0.000 0.288 316 Y C -0.029 175.877 175.900 0.010 0.000 1.154 316 Y CA 0.391 58.536 58.100 0.075 0.000 1.229 316 Y CB -0.492 38.062 38.460 0.158 0.000 0.980 316 Y HN 0.131 nan 8.280 nan 0.000 0.540 317 V N 3.574 123.113 119.914 -0.626 0.000 2.384 317 V HA 0.228 4.349 4.120 0.001 0.000 0.287 317 V C -0.153 175.754 176.094 -0.312 0.000 1.020 317 V CA -1.493 60.445 62.300 -0.604 0.000 0.850 317 V CB 1.464 32.807 31.823 -0.800 0.000 0.987 317 V HN 0.127 nan 8.190 nan 0.000 0.436 318 K N 3.150 123.405 120.400 -0.242 0.000 2.270 318 K HA 0.182 4.502 4.320 0.001 0.000 0.276 318 K C 1.179 177.618 176.600 -0.269 0.000 1.023 318 K CA -0.235 55.929 56.287 -0.204 0.000 0.955 318 K CB 1.519 33.929 32.500 -0.150 0.000 0.975 318 K HN 0.778 nan 8.250 nan 0.000 0.471 319 E N 1.878 121.863 120.200 -0.358 0.000 2.070 319 E HA -0.275 4.075 4.350 0.001 0.000 0.197 319 E C 1.652 178.025 176.600 -0.378 0.000 1.004 319 E CA 2.221 58.252 56.400 -0.616 0.000 0.805 319 E CB 0.054 29.287 29.700 -0.778 0.000 0.744 319 E HN 0.688 nan 8.360 nan 0.000 0.451 320 S N 0.233 115.788 115.700 -0.241 0.000 2.400 320 S HA -0.230 4.240 4.470 0.001 0.000 0.232 320 S C 1.720 176.258 174.600 -0.103 0.000 1.025 320 S CA 1.519 59.637 58.200 -0.136 0.000 0.993 320 S CB -0.415 62.728 63.200 -0.095 0.000 0.808 320 S HN 0.384 nan 8.310 nan 0.000 0.478 321 E N 0.821 120.942 120.200 -0.131 0.000 2.106 321 E HA -0.042 4.309 4.350 0.001 0.000 0.192 321 E C 2.188 178.719 176.600 -0.114 0.000 0.984 321 E CA 1.189 57.520 56.400 -0.115 0.000 0.806 321 E CB -0.358 29.251 29.700 -0.153 0.000 0.750 321 E HN 0.452 nan 8.360 nan 0.000 0.458 322 V N 1.781 121.616 119.914 -0.131 0.000 2.307 322 V HA -0.240 3.880 4.120 0.001 0.000 0.245 322 V C 2.348 178.447 176.094 0.008 0.000 1.045 322 V CA 1.438 63.685 62.300 -0.088 0.000 1.024 322 V CB -0.486 31.309 31.823 -0.046 0.000 0.651 322 V HN 0.250 nan 8.190 nan 0.000 0.449 323 L N -0.335 120.917 121.223 0.049 0.000 2.083 323 L HA -0.173 4.168 4.340 0.001 0.000 0.209 323 L C 2.647 179.534 176.870 0.029 0.000 1.083 323 L CA 1.885 56.774 54.840 0.081 0.000 0.752 323 L CB -1.106 40.998 42.059 0.075 0.000 0.899 323 L HN 0.350 nan 8.230 nan 0.000 0.433 324 T N -0.688 113.865 114.554 -0.002 0.000 2.708 324 T HA -0.230 4.120 4.350 0.001 0.000 0.266 324 T C 1.691 176.381 174.700 -0.017 0.000 1.037 324 T CA 1.936 64.035 62.100 -0.003 0.000 1.146 324 T CB -0.401 68.466 68.868 -0.002 0.000 0.865 324 T HN 0.404 nan 8.240 nan 0.000 0.435 325 N N 0.100 118.772 118.700 -0.048 0.000 2.069 325 N HA -0.124 4.617 4.740 0.001 0.000 0.191 325 N C 1.716 177.151 175.510 -0.124 0.000 1.031 325 N CA 0.920 53.911 53.050 -0.098 0.000 0.852 325 N CB -0.116 38.292 38.487 -0.131 0.000 1.018 325 N HN 0.107 nan 8.380 nan 0.000 0.423 326 L N 1.538 122.721 121.223 -0.067 0.000 2.046 326 L HA -0.114 4.227 4.340 0.001 0.000 0.208 326 L C 2.356 179.212 176.870 -0.022 0.000 1.077 326 L CA 1.521 56.333 54.840 -0.047 0.000 0.747 326 L CB -0.849 41.239 42.059 0.049 0.000 0.896 326 L HN 0.282 nan 8.230 nan 0.000 0.432 327 E N -0.054 120.153 120.200 0.013 0.000 2.051 327 E HA -0.227 4.123 4.350 0.001 0.000 0.192 327 E C 2.351 178.988 176.600 0.062 0.000 0.991 327 E CA 1.305 57.731 56.400 0.043 0.000 0.799 327 E CB -0.108 29.619 29.700 0.046 0.000 0.748 327 E HN 0.466 nan 8.360 nan 0.000 0.449 328 I N 0.935 121.537 120.570 0.052 0.000 2.208 328 I HA -0.311 3.859 4.170 0.001 0.000 0.245 328 I C 2.442 178.659 176.117 0.165 0.000 1.097 328 I CA 0.898 62.289 61.300 0.151 0.000 1.363 328 I CB -0.223 37.837 38.000 0.101 0.000 1.051 328 I HN 0.227 nan 8.210 nan 0.000 0.413 329 L N 0.272 121.411 121.223 -0.140 0.000 2.017 329 L HA -0.230 4.110 4.340 0.001 0.000 0.208 329 L C 2.604 179.497 176.870 0.039 0.000 1.073 329 L CA 1.625 56.207 54.840 -0.431 0.000 0.745 329 L CB -0.645 40.781 42.059 -1.056 0.000 0.894 329 L HN 0.281 nan 8.230 nan 0.000 0.432 330 E N -0.071 120.192 120.200 0.105 0.000 2.077 330 E HA -0.196 4.154 4.350 0.001 0.000 0.193 330 E C 2.225 178.949 176.600 0.207 0.000 0.989 330 E CA 0.866 57.414 56.400 0.247 0.000 0.800 330 E CB -0.112 29.680 29.700 0.153 0.000 0.746 330 E HN 0.438 nan 8.360 nan 0.000 0.452 331 R N 0.369 120.937 120.500 0.112 0.000 2.285 331 R HA -0.050 4.291 4.340 0.001 0.000 0.213 331 R C 2.272 178.412 176.300 -0.267 0.000 1.068 331 R CA 0.746 56.865 56.100 0.032 0.000 1.004 331 R CB -0.270 30.104 30.300 0.122 0.000 0.873 331 R HN 0.175 nan 8.270 nan 0.000 0.467 332 G N -0.057 108.454 108.800 -0.482 0.000 2.509 332 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 332 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 332 G C 0.790 175.133 174.900 -0.929 0.000 1.124 332 G CA 0.271 44.565 45.100 -1.344 0.000 0.776 332 G HN 0.226 nan 8.290 nan 0.000 0.547 333 F N -0.125 119.712 119.950 -0.187 0.000 2.639 333 F HA 0.342 4.869 4.527 0.001 0.000 0.302 333 F C 1.934 177.692 175.800 -0.070 0.000 1.097 333 F CA -0.409 57.543 58.000 -0.081 0.000 1.294 333 F CB 0.549 39.554 39.000 0.010 0.000 1.027 333 F HN 0.133 nan 8.300 nan 0.000 0.550 334 E N 0.724 120.921 120.200 -0.005 0.000 2.110 334 E HA -0.139 4.212 4.350 0.001 0.000 0.193 334 E C 0.792 177.391 176.600 -0.001 0.000 0.988 334 E CA 0.935 57.340 56.400 0.009 0.000 0.804 334 E CB 0.286 29.981 29.700 -0.009 0.000 0.745 334 E HN 0.466 nan 8.360 nan 0.000 0.458 335 Q N -1.371 118.403 119.800 -0.042 0.000 2.511 335 Q HA 0.583 4.924 4.340 0.001 0.000 0.289 335 Q C -1.162 174.806 176.000 -0.052 0.000 1.021 335 Q CA -0.822 54.965 55.803 -0.027 0.000 0.785 335 Q CB 1.272 29.999 28.738 -0.017 0.000 1.472 335 Q HN 0.002 nan 8.270 nan 0.000 0.411 336 A N 1.242 124.046 122.820 -0.026 0.000 2.520 336 A HA 0.252 4.573 4.320 0.001 0.000 0.235 336 A C 0.276 177.831 177.584 -0.049 0.000 1.065 336 A CA 0.322 52.341 52.037 -0.030 0.000 0.764 336 A CB 0.304 19.300 19.000 -0.008 0.000 1.002 336 A HN 0.624 nan 8.150 nan 0.000 0.502 337 S N 2.150 117.813 115.700 -0.063 0.000 2.580 337 S HA 0.520 4.991 4.470 0.001 0.000 0.274 337 S C -1.730 172.858 174.600 -0.020 0.000 1.329 337 S CA -1.047 57.118 58.200 -0.058 0.000 1.036 337 S CB 0.114 63.265 63.200 -0.082 0.000 0.919 337 S HN 0.710 nan 8.310 nan 0.000 0.515 338 P HA 0.498 nan 4.420 nan 0.000 0.282 338 P C -1.304 176.007 177.300 0.019 0.000 1.259 338 P CA -0.494 62.610 63.100 0.006 0.000 0.826 338 P CB 1.340 33.048 31.700 0.013 0.000 1.064 339 S N -0.587 115.151 115.700 0.062 0.000 2.615 339 S HA 0.665 5.136 4.470 0.001 0.000 0.269 339 S C -0.943 173.748 174.600 0.151 0.000 1.161 339 S CA -0.656 57.592 58.200 0.080 0.000 0.817 339 S CB 1.415 64.648 63.200 0.056 0.000 1.131 339 S HN 0.461 nan 8.310 nan 0.000 0.467 340 T N 0.946 115.563 114.554 0.106 0.000 2.900 340 T HA 0.818 5.169 4.350 0.001 0.000 0.295 340 T C -0.681 174.083 174.700 0.107 0.000 1.044 340 T CA -0.502 61.645 62.100 0.077 0.000 0.995 340 T CB 1.476 70.318 68.868 -0.043 0.000 1.072 340 T HN 1.703 nan 8.240 nan 0.000 0.473 341 V N -0.380 119.610 119.914 0.127 0.000 3.007 341 V HA 0.953 5.074 4.120 0.001 0.000 0.311 341 V C -0.373 175.799 176.094 0.130 0.000 1.120 341 V CA -1.060 61.324 62.300 0.139 0.000 0.980 341 V CB 1.817 33.770 31.823 0.216 0.000 1.033 341 V HN 1.006 nan 8.190 nan 0.000 0.429 342 T N 1.908 116.535 114.554 0.122 0.000 2.771 342 T HA 0.773 5.123 4.350 0.001 0.000 0.281 342 T C -0.569 174.139 174.700 0.014 0.000 0.982 342 T CA -0.524 61.640 62.100 0.107 0.000 0.978 342 T CB 1.103 70.055 68.868 0.140 0.000 0.930 342 T HN 0.649 nan 8.240 nan 0.000 0.447 343 L N 2.574 123.767 121.223 -0.050 0.000 2.421 343 L HA 0.676 5.017 4.340 0.001 0.000 0.263 343 L C 1.342 178.184 176.870 -0.048 0.000 1.122 343 L CA -0.150 54.671 54.840 -0.031 0.000 0.804 343 L CB 0.769 42.805 42.059 -0.038 0.000 1.150 343 L HN 0.939 nan 8.230 nan 0.000 0.457 344 A N 1.434 124.242 122.820 -0.020 0.000 2.127 344 A HA 0.305 4.626 4.320 0.001 0.000 0.204 344 A C 0.511 178.086 177.584 -0.015 0.000 1.243 344 A CA 0.407 52.433 52.037 -0.019 0.000 0.887 344 A CB 0.177 19.174 19.000 -0.004 0.000 0.933 344 A HN 0.682 nan 8.150 nan 0.000 0.479 345 K N 0.000 120.395 120.400 -0.008 0.000 2.780 345 K HA 0.000 4.321 4.320 0.001 0.000 0.191 345 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 345 K CB 0.000 32.504 32.500 0.006 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543