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 2nva_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNSVVNNILX XXXXQTKSFY VSSPKIVEDL IDQWTILFPR VTPHYAVKCN DATA SEQUENCE NDEVLLKTMC DKNVNFDCAS SSEIKKVIQI GVSPSRIIFA HTMKTIDDLI DATA SEQUENCE FAKDQGVDIA TFDSSFELDK IHTYHPNCKM ILRIRCDDPN ATVQLGNKFG DATA SEQUENCE ANEDEIRHLL EYAKQLDIEV IGISFHVGSG SRNPEAYYRA IKSSKEAFNE DATA SEQUENCE AISVGHKPYI LDIGGGLHAD IXXGELSTXM SDYINDAIKD FFPEDTVTIV DATA SEQUENCE AEPGRFFAEH YSVLATQVIG KRVRDGLYEY FFNESTYGGF SNVIFEKSVP DATA SEQUENCE TPQLLRDVPD DEEYVPSVLY GCTCDGVDVI NHNVALPELH IGDWVYFPSW DATA SEQUENCE GAYTNVLTTS FNGFGEYDVY YI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 N N -0.337 118.274 118.700 -0.149 0.000 2.166 2 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 2 N C 0.846 176.295 175.510 -0.102 0.000 1.019 2 N CA 1.349 54.330 53.050 -0.116 0.000 0.856 2 N CB 0.057 38.437 38.487 -0.178 0.000 0.993 2 N HN 0.526 nan 8.380 nan 0.000 0.426 3 S N 0.786 116.440 115.700 -0.077 0.000 2.370 3 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 3 S C 2.378 176.917 174.600 -0.103 0.000 1.033 3 S CA 1.275 59.434 58.200 -0.067 0.000 1.011 3 S CB -0.233 62.953 63.200 -0.022 0.000 0.852 3 S HN 0.365 nan 8.310 nan 0.000 0.457 4 V N -0.585 119.266 119.914 -0.104 0.000 2.548 4 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 4 V C 2.003 177.985 176.094 -0.187 0.000 1.055 4 V CA 1.154 63.383 62.300 -0.118 0.000 1.065 4 V CB -1.043 30.728 31.823 -0.087 0.000 0.681 4 V HN 0.315 nan 8.190 nan 0.000 0.462 5 V N 1.967 121.732 119.914 -0.249 0.000 2.295 5 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 5 V C 2.516 178.310 176.094 -0.500 0.000 1.049 5 V CA 2.832 64.868 62.300 -0.441 0.000 1.024 5 V CB -1.232 30.252 31.823 -0.565 0.000 0.648 5 V HN 0.626 nan 8.190 nan 0.000 0.447 6 N N 0.297 118.754 118.700 -0.406 0.000 2.166 6 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 6 N C 1.871 177.238 175.510 -0.238 0.000 1.019 6 N CA 1.482 54.303 53.050 -0.381 0.000 0.856 6 N CB -0.457 37.831 38.487 -0.332 0.000 0.993 6 N HN 0.699 nan 8.380 nan 0.000 0.426 7 N N 1.151 119.744 118.700 -0.178 0.000 2.120 7 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 7 N C 2.162 177.598 175.510 -0.123 0.000 1.024 7 N CA 1.749 54.729 53.050 -0.116 0.000 0.852 7 N CB -1.409 nan 38.487 nan 0.000 1.003 7 N HN 0.247 nan 8.380 nan 0.000 0.424 8 I N -0.986 119.486 120.570 -0.165 0.000 2.493 8 I HA 0.427 4.597 4.170 -0.000 0.000 0.254 8 I C 1.259 177.282 176.117 -0.157 0.000 1.160 8 I CA 1.111 62.319 61.300 -0.153 0.000 1.445 8 I CB -0.911 nan 38.000 nan 0.000 1.086 8 I HN 0.444 nan 8.210 nan 0.000 0.433 16 T N -0.683 114.083 114.554 0.354 0.000 3.028 16 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 16 T C 0.186 175.141 174.700 0.425 0.000 0.979 16 T CA -0.038 62.284 62.100 0.370 0.000 1.004 16 T CB 0.149 69.153 68.868 0.226 0.000 1.120 16 T HN 0.367 nan 8.240 nan 0.000 0.482 17 K N 3.086 123.734 120.400 0.414 0.000 2.219 17 K HA 0.461 4.781 4.320 -0.000 0.000 0.258 17 K C 0.521 177.501 176.600 0.633 0.000 1.008 17 K CA -0.200 56.343 56.287 0.427 0.000 0.928 17 K CB 0.738 33.446 32.500 0.346 0.000 0.983 17 K HN 0.504 nan 8.250 nan 0.000 0.484 18 S N 1.224 117.233 115.700 0.515 0.000 2.576 18 S HA 0.269 4.739 4.470 -0.000 0.000 0.272 18 S C -0.225 174.686 174.600 0.518 0.000 1.352 18 S CA -0.509 57.983 58.200 0.486 0.000 1.021 18 S CB -0.127 63.236 63.200 0.272 0.000 0.887 18 S HN 0.505 nan 8.310 nan 0.000 0.542 19 F N -2.172 117.917 119.950 0.233 0.000 2.608 19 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 19 F C -1.596 174.217 175.800 0.021 0.000 1.103 19 F CA -1.734 56.385 58.000 0.198 0.000 0.954 19 F CB 0.514 39.697 39.000 0.306 0.000 1.267 19 F HN 0.501 nan 8.300 nan 0.000 0.444 20 Y N 2.002 122.445 120.300 0.239 0.000 2.304 20 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 20 Y C -0.042 175.940 175.900 0.138 0.000 1.123 20 Y CA -0.811 57.341 58.100 0.086 0.000 1.218 20 Y CB 1.607 40.062 38.460 -0.008 0.000 1.207 20 Y HN 0.516 nan 8.280 nan 0.000 0.495 21 V N 3.668 123.695 119.914 0.188 0.000 2.328 21 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 21 V C -0.416 175.656 176.094 -0.037 0.000 1.021 21 V CA -0.581 61.786 62.300 0.111 0.000 0.838 21 V CB 0.969 32.837 31.823 0.076 0.000 0.999 21 V HN 0.775 nan 8.190 nan 0.000 0.447 22 S N 2.963 118.568 115.700 -0.158 0.000 2.482 22 S HA 0.544 5.014 4.470 -0.000 0.000 0.303 22 S C -0.076 174.393 174.600 -0.220 0.000 1.091 22 S CA -0.509 57.431 58.200 -0.434 0.000 1.057 22 S CB 1.773 64.553 63.200 -0.700 0.000 1.031 22 S HN 0.724 nan 8.310 nan 0.000 0.485 23 S N 3.093 118.653 115.700 -0.233 0.000 2.601 23 S HA 0.439 4.909 4.470 -0.000 0.000 0.312 23 S C -2.165 172.604 174.600 0.281 0.000 1.107 23 S CA -1.891 56.351 58.200 0.069 0.000 1.129 23 S CB 0.676 63.920 63.200 0.074 0.000 0.982 23 S HN 0.302 nan 8.310 nan 0.000 0.469 24 P HA -0.078 nan 4.420 nan 0.000 0.220 24 P C 1.335 178.737 177.300 0.169 0.000 1.148 24 P CA 0.719 63.999 63.100 0.300 0.000 0.803 24 P CB 0.199 31.999 31.700 0.167 0.000 0.782 25 K N 0.007 120.489 120.400 0.136 0.000 2.097 25 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 25 K C 1.962 178.630 176.600 0.113 0.000 1.050 25 K CA 1.029 57.375 56.287 0.098 0.000 0.938 25 K CB -0.524 32.022 32.500 0.077 0.000 0.718 25 K HN 0.114 nan 8.250 nan 0.000 0.442 26 I N 0.579 121.237 120.570 0.147 0.000 2.163 26 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 26 I C 2.394 178.620 176.117 0.182 0.000 1.085 26 I CA 1.130 62.526 61.300 0.161 0.000 1.347 26 I CB -0.286 37.827 38.000 0.187 0.000 1.044 26 I HN 0.061 nan 8.210 nan 0.000 0.408 27 V N 0.618 120.647 119.914 0.192 0.000 2.453 27 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 27 V C 2.217 178.352 176.094 0.068 0.000 1.048 27 V CA 1.892 64.270 62.300 0.129 0.000 1.049 27 V CB -0.329 31.476 31.823 -0.030 0.000 0.672 27 V HN 0.427 nan 8.190 nan 0.000 0.457 28 E N -0.129 120.097 120.200 0.044 0.000 2.085 28 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 28 E C 1.940 178.589 176.600 0.082 0.000 0.994 28 E CA 1.778 58.193 56.400 0.026 0.000 0.801 28 E CB -0.222 29.492 29.700 0.024 0.000 0.743 28 E HN 0.645 nan 8.360 nan 0.000 0.453 29 D N 0.516 120.982 120.400 0.110 0.000 2.144 29 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 29 D C 1.985 178.406 176.300 0.203 0.000 0.984 29 D CA 0.779 54.857 54.000 0.130 0.000 0.834 29 D CB -0.129 40.735 40.800 0.108 0.000 0.955 29 D HN 0.147 nan 8.370 nan 0.000 0.465 30 L N 0.357 121.743 121.223 0.272 0.000 2.156 30 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 30 L C 2.202 179.490 176.870 0.696 0.000 1.095 30 L CA 0.257 55.372 54.840 0.458 0.000 0.770 30 L CB -0.085 42.267 42.059 0.488 0.000 0.914 30 L HN 0.036 nan 8.230 nan 0.000 0.439 31 I N 0.064 120.910 120.570 0.460 0.000 2.226 31 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 31 I C 2.106 178.422 176.117 0.331 0.000 1.100 31 I CA 1.512 62.997 61.300 0.308 0.000 1.374 31 I CB -1.050 36.912 38.000 -0.062 0.000 1.057 31 I HN 0.281 nan 8.210 nan 0.000 0.413 32 D N 0.465 121.006 120.400 0.236 0.000 2.117 32 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 32 D C 2.269 178.709 176.300 0.233 0.000 0.987 32 D CA 0.940 55.055 54.000 0.192 0.000 0.829 32 D CB -0.173 40.704 40.800 0.128 0.000 0.961 32 D HN 0.340 nan 8.370 nan 0.000 0.460 33 Q N -0.470 119.506 119.800 0.294 0.000 2.119 33 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 33 Q C 2.093 178.293 176.000 0.334 0.000 0.972 33 Q CA 0.503 56.476 55.803 0.283 0.000 0.847 33 Q CB -0.396 28.525 28.738 0.304 0.000 0.903 33 Q HN 0.544 nan 8.270 nan 0.000 0.433 34 W N 1.980 123.470 121.300 0.317 0.000 2.335 34 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 34 W C 1.477 178.109 176.519 0.189 0.000 1.213 34 W CA 2.074 59.557 57.345 0.230 0.000 1.274 34 W CB -0.388 29.244 29.460 0.285 0.000 1.148 34 W HN 0.123 nan 8.180 nan 0.000 0.498 35 T N 1.641 116.416 114.554 0.369 0.000 2.759 35 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 35 T C 1.840 176.572 174.700 0.053 0.000 1.042 35 T CA 2.000 64.227 62.100 0.212 0.000 1.140 35 T CB -0.357 68.628 68.868 0.195 0.000 0.864 35 T HN 0.163 nan 8.240 nan 0.000 0.455 36 I N 0.090 120.681 120.570 0.035 0.000 2.277 36 I HA -0.067 4.103 4.170 -0.000 0.000 0.243 36 I C 2.039 178.065 176.117 -0.151 0.000 1.094 36 I CA 0.663 61.945 61.300 -0.030 0.000 1.393 36 I CB -0.248 37.754 38.000 0.004 0.000 1.078 36 I HN 0.128 nan 8.210 nan 0.000 0.417 37 L N -0.161 120.912 121.223 -0.250 0.000 2.083 37 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 37 L C 0.444 176.782 176.870 -0.887 0.000 1.083 37 L CA 1.893 56.374 54.840 -0.599 0.000 0.752 37 L CB -0.498 41.108 42.059 -0.756 0.000 0.899 37 L HN 0.091 nan 8.230 nan 0.000 0.433 38 F N -0.399 119.260 119.950 -0.485 0.000 2.622 38 F HA 0.302 4.829 4.527 -0.000 0.000 0.338 38 F C -1.470 174.173 175.800 -0.262 0.000 1.334 38 F CA -1.361 56.344 58.000 -0.492 0.000 1.179 38 F CB 0.655 39.081 39.000 -0.955 0.000 1.471 38 F HN -0.071 nan 8.300 nan 0.000 0.576 39 P HA -0.134 nan 4.420 nan 0.000 0.222 39 P C 1.233 178.567 177.300 0.058 0.000 1.147 39 P CA 1.258 64.371 63.100 0.021 0.000 0.790 39 P CB 0.276 31.974 31.700 -0.003 0.000 0.780 40 R N -0.609 119.928 120.500 0.062 0.000 2.300 40 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 40 R C 0.105 176.458 176.300 0.088 0.000 0.920 40 R CA 0.121 56.261 56.100 0.068 0.000 1.046 40 R CB 0.404 30.736 30.300 0.053 0.000 0.984 40 R HN 0.069 nan 8.270 nan 0.000 0.493 41 V N 1.638 121.628 119.914 0.126 0.000 2.347 41 V HA 0.172 4.292 4.120 -0.000 0.000 0.280 41 V C 0.068 176.350 176.094 0.313 0.000 1.021 41 V CA -0.573 61.822 62.300 0.159 0.000 0.847 41 V CB 1.642 33.504 31.823 0.065 0.000 0.990 41 V HN 0.015 nan 8.190 nan 0.000 0.444 42 T N 8.559 123.238 114.554 0.209 0.000 2.737 42 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 42 T C -2.362 172.409 174.700 0.118 0.000 0.922 42 T CA -0.795 61.405 62.100 0.166 0.000 1.079 42 T CB 1.016 69.952 68.868 0.113 0.000 0.892 42 T HN 0.491 nan 8.240 nan 0.000 0.514 43 P HA 0.172 nan 4.420 nan 0.000 0.281 43 P C -0.702 176.408 177.300 -0.318 0.000 1.252 43 P CA -0.409 62.477 63.100 -0.355 0.000 0.778 43 P CB 0.592 31.780 31.700 -0.854 0.000 0.895 44 H N 2.785 121.693 119.070 -0.271 0.000 2.691 44 H HA 0.118 4.674 4.556 -0.000 0.000 0.281 44 H C -0.279 174.922 175.328 -0.212 0.000 1.121 44 H CA -0.547 55.360 56.048 -0.235 0.000 1.254 44 H CB 0.369 30.049 29.762 -0.137 0.000 1.390 44 H HN 0.497 nan 8.280 nan 0.000 0.491 45 Y N 2.386 122.468 120.300 -0.364 0.000 2.620 45 Y HA 0.114 4.664 4.550 -0.000 0.000 0.330 45 Y C 0.025 175.900 175.900 -0.041 0.000 1.186 45 Y CA -0.731 57.233 58.100 -0.227 0.000 1.467 45 Y CB 0.525 38.761 38.460 -0.374 0.000 1.262 45 Y HN 0.629 nan 8.280 nan 0.000 0.550 46 A N 7.565 129.922 122.820 -0.772 0.000 2.671 46 A HA 0.203 4.523 4.320 -0.000 0.000 0.306 46 A C 1.067 178.089 177.584 -0.936 0.000 1.473 46 A CA 0.130 51.807 52.037 -0.599 0.000 1.155 46 A CB -0.187 18.625 19.000 -0.314 0.000 1.123 46 A HN 1.106 nan 8.150 nan 0.000 0.545 47 V N 4.119 123.723 119.914 -0.516 0.000 2.453 47 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 47 V C 2.445 178.432 176.094 -0.177 0.000 1.068 47 V CA 2.815 64.978 62.300 -0.229 0.000 1.070 47 V CB -0.574 31.256 31.823 0.013 0.000 0.664 47 V HN 0.997 nan 8.190 nan 0.000 0.461 48 K N -0.653 119.650 120.400 -0.162 0.000 2.211 48 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 48 K C 2.244 178.764 176.600 -0.133 0.000 1.047 48 K CA 1.790 58.034 56.287 -0.072 0.000 0.935 48 K CB -1.329 31.175 32.500 0.006 0.000 0.728 48 K HN 0.561 nan 8.250 nan 0.000 0.452 49 C N 1.197 120.300 119.300 -0.329 0.000 2.446 49 C HA 0.045 4.505 4.460 -0.000 0.000 0.277 49 C C 0.438 175.179 174.990 -0.416 0.000 1.275 49 C CA 0.610 59.199 59.018 -0.715 0.000 1.727 49 C CB -1.002 26.326 27.740 -0.687 0.000 2.010 49 C HN 0.666 nan 8.230 nan 0.000 0.486 50 N N 0.289 118.919 118.700 -0.115 0.000 2.697 50 N HA 0.133 4.873 4.740 -0.000 0.000 0.271 50 N C -0.993 174.578 175.510 0.102 0.000 1.149 50 N CA -0.014 53.032 53.050 -0.007 0.000 0.939 50 N CB 0.372 38.867 38.487 0.014 0.000 1.534 50 N HN 0.526 nan 8.380 nan 0.000 0.556 51 N N 1.617 120.350 118.700 0.055 0.000 2.279 51 N HA 0.087 4.827 4.740 -0.000 0.000 0.226 51 N C -0.324 175.224 175.510 0.063 0.000 1.126 51 N CA -0.384 52.708 53.050 0.070 0.000 0.846 51 N CB -0.010 38.499 38.487 0.036 0.000 1.050 51 N HN 0.549 nan 8.380 nan 0.000 0.502 52 D N 0.807 121.254 120.400 0.078 0.000 2.533 52 D HA -0.064 4.576 4.640 -0.000 0.000 0.236 52 D C 0.823 177.171 176.300 0.080 0.000 1.137 52 D CA 0.354 54.432 54.000 0.130 0.000 0.867 52 D CB 0.851 41.806 40.800 0.259 0.000 1.170 52 D HN 0.199 nan 8.370 nan 0.000 0.474 53 E N 1.943 122.189 120.200 0.076 0.000 2.110 53 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 53 E C 1.952 178.526 176.600 -0.042 0.000 0.988 53 E CA 0.633 57.036 56.400 0.005 0.000 0.804 53 E CB 0.201 29.901 29.700 0.001 0.000 0.745 53 E HN 0.423 nan 8.360 nan 0.000 0.458 54 V N 1.299 121.181 119.914 -0.052 0.000 2.427 54 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 54 V C 2.259 178.296 176.094 -0.094 0.000 1.051 54 V CA 1.195 63.405 62.300 -0.149 0.000 1.048 54 V CB -0.325 31.223 31.823 -0.459 0.000 0.666 54 V HN 0.245 nan 8.190 nan 0.000 0.456 55 L N -0.220 120.945 121.223 -0.097 0.000 2.017 55 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 55 L C 2.180 178.886 176.870 -0.274 0.000 1.073 55 L CA 1.954 56.564 54.840 -0.384 0.000 0.745 55 L CB -0.514 41.157 42.059 -0.647 0.000 0.894 55 L HN 0.203 nan 8.230 nan 0.000 0.432 56 L N -0.716 120.430 121.223 -0.129 0.000 2.093 56 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 56 L C 2.586 179.450 176.870 -0.009 0.000 1.085 56 L CA 1.282 56.114 54.840 -0.013 0.000 0.755 56 L CB -0.656 41.381 42.059 -0.036 0.000 0.904 56 L HN 0.257 nan 8.230 nan 0.000 0.435 57 K N 0.345 120.706 120.400 -0.066 0.000 2.057 57 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 57 K C 1.969 178.531 176.600 -0.063 0.000 1.049 57 K CA 1.977 58.228 56.287 -0.061 0.000 0.931 57 K CB -0.584 31.868 32.500 -0.080 0.000 0.714 57 K HN 0.121 nan 8.250 nan 0.000 0.440 58 T N 0.818 115.310 114.554 -0.103 0.000 2.684 58 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 58 T C 1.900 176.506 174.700 -0.156 0.000 1.036 58 T CA 1.918 63.944 62.100 -0.122 0.000 1.148 58 T CB -0.208 68.573 68.868 -0.144 0.000 0.863 58 T HN 0.193 nan 8.240 nan 0.000 0.436 59 M N 0.390 119.868 119.600 -0.204 0.000 2.117 59 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 59 M C 2.767 178.987 176.300 -0.134 0.000 1.065 59 M CA 1.078 56.205 55.300 -0.288 0.000 1.114 59 M CB -0.511 31.830 32.600 -0.432 0.000 1.361 59 M HN 0.429 nan 8.290 nan 0.000 0.408 60 C N 1.028 120.382 119.300 0.089 0.000 2.393 60 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 60 C C 2.186 177.177 174.990 0.001 0.000 1.215 60 C CA 1.779 60.873 59.018 0.126 0.000 1.743 60 C CB -1.001 26.797 27.740 0.096 0.000 2.044 60 C HN 0.521 nan 8.230 nan 0.000 0.464 61 D N 0.026 120.407 120.400 -0.031 0.000 2.264 61 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 61 D C 1.911 178.178 176.300 -0.057 0.000 0.966 61 D CA 0.924 54.900 54.000 -0.041 0.000 0.864 61 D CB -0.365 40.410 40.800 -0.042 0.000 0.933 61 D HN 0.531 nan 8.370 nan 0.000 0.499 62 K N 0.370 120.715 120.400 -0.092 0.000 2.417 62 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 62 K C -0.103 176.425 176.600 -0.121 0.000 1.023 62 K CA -0.158 56.066 56.287 -0.105 0.000 1.122 62 K CB -0.095 32.318 32.500 -0.146 0.000 0.850 62 K HN 0.176 nan 8.250 nan 0.000 0.521 63 N N -0.147 118.484 118.700 -0.114 0.000 2.776 63 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 63 N C -0.693 174.695 175.510 -0.205 0.000 1.112 63 N CA 0.196 53.176 53.050 -0.117 0.000 0.733 63 N CB -1.137 37.307 38.487 -0.072 0.000 1.097 63 N HN -0.104 nan 8.380 nan 0.000 0.558 64 V N 0.682 120.402 119.914 -0.322 0.000 2.649 64 V HA 0.209 4.329 4.120 -0.000 0.000 0.292 64 V C 0.841 176.521 176.094 -0.691 0.000 1.055 64 V CA -0.294 61.692 62.300 -0.524 0.000 1.023 64 V CB 1.326 32.735 31.823 -0.689 0.000 0.992 64 V HN 0.224 nan 8.190 nan 0.000 0.480 65 N N 1.960 120.197 118.700 -0.773 0.000 2.495 65 N HA 0.619 5.359 4.740 -0.000 0.000 0.294 65 N C -0.949 173.953 175.510 -1.012 0.000 1.276 65 N CA -0.315 52.251 53.050 -0.806 0.000 0.973 65 N CB 0.710 38.551 38.487 -1.077 0.000 1.143 65 N HN 0.453 nan 8.380 nan 0.000 0.589 66 F N -0.826 119.033 119.950 -0.151 0.000 2.578 66 F HA 0.216 4.743 4.527 -0.000 0.000 0.311 66 F C -0.309 175.572 175.800 0.134 0.000 1.094 66 F CA -1.040 56.971 58.000 0.019 0.000 0.923 66 F CB 1.669 40.670 39.000 0.000 0.000 1.230 66 F HN 0.233 nan 8.300 nan 0.000 0.450 67 D N 2.134 122.657 120.400 0.205 0.000 2.392 67 D HA 0.423 5.063 4.640 -0.000 0.000 0.228 67 D C -1.278 175.067 176.300 0.074 0.000 1.074 67 D CA -0.082 53.984 54.000 0.110 0.000 0.838 67 D CB 0.841 41.646 40.800 0.008 0.000 1.067 67 D HN 0.462 nan 8.370 nan 0.000 0.511 68 C N 3.290 122.635 119.300 0.076 0.000 2.355 68 C HA 0.795 5.255 4.460 -0.000 0.000 0.332 68 C C 1.412 176.448 174.990 0.077 0.000 1.255 68 C CA -0.446 58.574 59.018 0.004 0.000 1.792 68 C CB 0.773 28.446 27.740 -0.113 0.000 2.300 68 C HN 0.828 nan 8.230 nan 0.000 0.515 69 A N 2.031 124.912 122.820 0.101 0.000 2.252 69 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 69 A C 0.768 178.574 177.584 0.371 0.000 1.188 69 A CA 0.609 52.825 52.037 0.298 0.000 0.863 69 A CB -0.024 19.113 19.000 0.227 0.000 0.893 69 A HN 1.071 nan 8.150 nan 0.000 0.495 70 S N -2.305 113.445 115.700 0.085 0.000 2.643 70 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 70 S C 0.791 175.284 174.600 -0.177 0.000 1.166 70 S CA 0.281 58.510 58.200 0.048 0.000 0.815 70 S CB 0.780 64.005 63.200 0.042 0.000 1.139 70 S HN 0.669 nan 8.310 nan 0.000 0.472 71 S N 0.842 116.475 115.700 -0.111 0.000 2.383 71 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 71 S C 1.986 176.459 174.600 -0.212 0.000 1.030 71 S CA 1.683 59.766 58.200 -0.195 0.000 1.002 71 S CB -1.097 61.852 63.200 -0.417 0.000 0.829 71 S HN 0.985 nan 8.310 nan 0.000 0.467 72 S N 1.638 117.235 115.700 -0.172 0.000 2.368 72 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 72 S C 1.925 176.473 174.600 -0.086 0.000 1.030 72 S CA 1.374 59.496 58.200 -0.129 0.000 0.999 72 S CB -0.542 62.604 63.200 -0.090 0.000 0.844 72 S HN 0.694 nan 8.310 nan 0.000 0.459 73 E N 0.250 120.401 120.200 -0.082 0.000 2.106 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 73 E C 2.040 178.582 176.600 -0.097 0.000 0.984 73 E CA 1.196 57.550 56.400 -0.077 0.000 0.806 73 E CB -0.207 29.457 29.700 -0.061 0.000 0.750 73 E HN 0.574 nan 8.360 nan 0.000 0.458 74 I N 1.326 121.832 120.570 -0.107 0.000 2.163 74 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 74 I C 2.621 178.736 176.117 -0.003 0.000 1.085 74 I CA 1.212 62.471 61.300 -0.070 0.000 1.347 74 I CB -0.232 37.754 38.000 -0.023 0.000 1.044 74 I HN 0.026 nan 8.210 nan 0.000 0.408 75 K N 1.247 121.692 120.400 0.073 0.000 2.044 75 K HA -0.244 4.075 4.320 -0.000 0.000 0.210 75 K C 2.158 178.743 176.600 -0.025 0.000 1.049 75 K CA 1.683 58.012 56.287 0.070 0.000 0.927 75 K CB -0.015 32.506 32.500 0.034 0.000 0.713 75 K HN 0.220 nan 8.250 nan 0.000 0.443 76 K N 0.058 120.422 120.400 -0.059 0.000 2.044 76 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 76 K C 2.054 178.566 176.600 -0.146 0.000 1.049 76 K CA 1.750 57.986 56.287 -0.085 0.000 0.927 76 K CB -0.152 32.302 32.500 -0.076 0.000 0.713 76 K HN 0.017 nan 8.250 nan 0.000 0.443 77 V N 1.607 121.394 119.914 -0.212 0.000 2.358 77 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 77 V C 2.193 178.113 176.094 -0.289 0.000 1.047 77 V CA 1.506 63.574 62.300 -0.386 0.000 1.035 77 V CB -0.345 31.157 31.823 -0.536 0.000 0.658 77 V HN 0.275 nan 8.190 nan 0.000 0.452 78 I N -0.100 120.364 120.570 -0.177 0.000 2.226 78 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 78 I C 2.623 178.682 176.117 -0.098 0.000 1.100 78 I CA 1.588 62.816 61.300 -0.121 0.000 1.374 78 I CB -0.323 37.630 38.000 -0.079 0.000 1.057 78 I HN 0.336 nan 8.210 nan 0.000 0.413 79 Q N 0.997 120.747 119.800 -0.083 0.000 2.226 79 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 79 Q C 1.957 177.910 176.000 -0.077 0.000 0.975 79 Q CA 1.491 57.256 55.803 -0.064 0.000 0.866 79 Q CB -0.091 28.618 28.738 -0.048 0.000 0.915 79 Q HN 0.401 nan 8.270 nan 0.000 0.440 80 I N -1.160 119.342 120.570 -0.113 0.000 2.493 80 I HA -0.041 4.129 4.170 -0.000 0.000 0.254 80 I C 1.499 177.560 176.117 -0.094 0.000 1.160 80 I CA 1.650 62.881 61.300 -0.115 0.000 1.445 80 I CB -0.947 36.948 38.000 -0.175 0.000 1.086 80 I HN 0.483 nan 8.210 nan 0.000 0.433 81 G N 0.259 109.002 108.800 -0.095 0.000 2.175 81 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.182 81 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.182 81 G C 0.267 175.129 174.900 -0.064 0.000 1.003 81 G CA -0.021 45.039 45.100 -0.067 0.000 0.666 81 G HN 0.110 nan 8.290 nan 0.000 0.506 82 V N 1.665 121.521 119.914 -0.098 0.000 2.637 82 V HA 0.538 4.658 4.120 -0.000 0.000 0.296 82 V C 1.449 177.513 176.094 -0.050 0.000 1.046 82 V CA 0.530 62.789 62.300 -0.068 0.000 1.066 82 V CB 1.529 33.259 31.823 -0.156 0.000 0.968 82 V HN 0.597 nan 8.190 nan 0.000 0.483 83 S N 5.707 121.400 115.700 -0.011 0.000 2.552 83 S HA 0.109 4.579 4.470 -0.000 0.000 0.289 83 S C -1.210 173.387 174.600 -0.005 0.000 1.304 83 S CA -0.782 57.413 58.200 -0.008 0.000 1.063 83 S CB 0.794 63.999 63.200 0.009 0.000 0.848 83 S HN 0.645 nan 8.310 nan 0.000 0.499 84 P HA -0.120 nan 4.420 nan 0.000 0.218 84 P C 1.534 178.851 177.300 0.028 0.000 1.146 84 P CA 1.373 64.462 63.100 -0.019 0.000 0.813 84 P CB -0.112 31.560 31.700 -0.046 0.000 0.778 85 S N -0.785 114.937 115.700 0.036 0.000 2.469 85 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 85 S C 1.733 176.389 174.600 0.095 0.000 0.998 85 S CA 0.732 58.969 58.200 0.062 0.000 0.957 85 S CB -0.797 62.432 63.200 0.049 0.000 0.764 85 S HN 0.171 nan 8.310 nan 0.000 0.514 86 R N 0.179 120.737 120.500 0.097 0.000 2.310 86 R HA 0.310 4.650 4.340 -0.000 0.000 0.202 86 R C -0.481 175.943 176.300 0.208 0.000 0.933 86 R CA 0.014 56.188 56.100 0.124 0.000 1.054 86 R CB 0.086 30.453 30.300 0.113 0.000 0.985 86 R HN 0.374 nan 8.270 nan 0.000 0.489 87 I N 1.378 122.066 120.570 0.196 0.000 2.359 87 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 87 I C 0.143 176.385 176.117 0.207 0.000 0.987 87 I CA -1.407 60.024 61.300 0.218 0.000 1.225 87 I CB 1.356 39.416 38.000 0.100 0.000 1.366 87 I HN -0.056 nan 8.210 nan 0.000 0.466 88 I N 5.533 126.233 120.570 0.217 0.000 2.354 88 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 88 I C -0.387 175.841 176.117 0.186 0.000 0.989 88 I CA -0.669 60.699 61.300 0.114 0.000 1.188 88 I CB 1.640 39.586 38.000 -0.090 0.000 1.342 88 I HN 0.309 nan 8.210 nan 0.000 0.457 89 F N 6.974 126.952 119.950 0.046 0.000 2.652 89 F HA 0.356 4.883 4.527 -0.000 0.000 0.352 89 F C 0.851 176.676 175.800 0.043 0.000 1.259 89 F CA -1.436 56.603 58.000 0.065 0.000 1.249 89 F CB 0.077 39.131 39.000 0.089 0.000 1.628 89 F HN 0.481 nan 8.300 nan 0.000 0.654 90 A N 4.120 127.112 122.820 0.287 0.000 3.019 90 A HA 0.128 4.448 4.320 -0.000 0.000 0.262 90 A C -0.233 177.373 177.584 0.037 0.000 1.509 90 A CA -0.066 52.020 52.037 0.082 0.000 1.159 90 A CB -1.005 17.985 19.000 -0.017 0.000 1.042 90 A HN 0.617 nan 8.150 nan 0.000 0.641 91 H N 0.352 119.412 119.070 -0.017 0.000 2.547 91 H HA 0.285 4.841 4.556 -0.000 0.000 0.342 91 H C 1.130 176.350 175.328 -0.180 0.000 1.048 91 H CA 0.487 56.451 56.048 -0.139 0.000 1.204 91 H CB 1.748 31.500 29.762 -0.016 0.000 1.493 91 H HN 0.342 nan 8.280 nan 0.000 0.511 92 T N 1.354 115.963 114.554 0.092 0.000 3.085 92 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 92 T C 0.723 175.562 174.700 0.232 0.000 1.127 92 T CA 0.191 62.378 62.100 0.145 0.000 1.103 92 T CB 0.051 69.004 68.868 0.141 0.000 0.921 92 T HN 0.285 nan 8.240 nan 0.000 0.510 93 M N 2.131 121.943 119.600 0.354 0.000 2.006 93 M HA 0.483 4.963 4.480 -0.000 0.000 0.314 93 M C -1.075 175.101 176.300 -0.207 0.000 0.926 93 M CA -0.373 54.999 55.300 0.120 0.000 0.906 93 M CB 1.542 34.297 32.600 0.259 0.000 1.422 93 M HN 0.121 nan 8.290 nan 0.000 0.397 94 K N 1.312 121.592 120.400 -0.200 0.000 2.270 94 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 94 K C 0.330 176.856 176.600 -0.123 0.000 0.936 94 K CA -0.641 55.476 56.287 -0.282 0.000 0.809 94 K CB 2.024 34.195 32.500 -0.549 0.000 1.131 94 K HN 0.653 nan 8.250 nan 0.000 0.427 95 T N -0.540 113.971 114.554 -0.071 0.000 2.926 95 T HA 0.127 4.477 4.350 -0.000 0.000 0.307 95 T C 1.543 176.206 174.700 -0.062 0.000 1.059 95 T CA -0.332 61.736 62.100 -0.054 0.000 1.122 95 T CB 0.340 69.183 68.868 -0.042 0.000 0.972 95 T HN 0.507 nan 8.240 nan 0.000 0.545 96 I N 1.042 121.533 120.570 -0.131 0.000 2.151 96 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 96 I C 2.335 178.316 176.117 -0.226 0.000 1.080 96 I CA 1.718 62.840 61.300 -0.297 0.000 1.339 96 I CB -0.292 37.386 38.000 -0.538 0.000 1.039 96 I HN 0.743 nan 8.210 nan 0.000 0.409 97 D N 0.444 120.761 120.400 -0.139 0.000 2.178 97 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 97 D C 1.621 177.947 176.300 0.044 0.000 0.974 97 D CA 1.189 55.152 54.000 -0.062 0.000 0.841 97 D CB -0.242 40.521 40.800 -0.062 0.000 0.953 97 D HN 0.365 nan 8.370 nan 0.000 0.478 98 D N 0.319 120.767 120.400 0.081 0.000 2.183 98 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 98 D C 2.301 178.828 176.300 0.378 0.000 0.969 98 D CA 0.227 54.372 54.000 0.241 0.000 0.842 98 D CB -0.130 40.856 40.800 0.309 0.000 0.957 98 D HN 0.205 nan 8.370 nan 0.000 0.484 99 L N 0.141 121.507 121.223 0.238 0.000 2.072 99 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 99 L C 2.312 179.268 176.870 0.143 0.000 1.079 99 L CA 0.615 55.606 54.840 0.252 0.000 0.752 99 L CB -0.192 41.976 42.059 0.182 0.000 0.906 99 L HN 0.026 nan 8.230 nan 0.000 0.436 100 I N -0.971 119.654 120.570 0.091 0.000 2.179 100 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 100 I C 2.465 178.611 176.117 0.049 0.000 1.088 100 I CA 1.426 62.757 61.300 0.051 0.000 1.357 100 I CB -0.328 37.704 38.000 0.054 0.000 1.051 100 I HN 0.147 nan 8.210 nan 0.000 0.409 101 F N 1.897 121.836 119.950 -0.019 0.000 2.069 101 F HA -0.266 4.261 4.527 0.000 0.000 0.298 101 F C 2.502 178.282 175.800 -0.034 0.000 1.113 101 F CA 1.529 59.514 58.000 -0.025 0.000 1.214 101 F CB -0.491 38.499 39.000 -0.016 0.000 0.978 101 F HN 0.012 nan 8.300 nan 0.000 0.474 102 A N 0.699 123.545 122.820 0.042 0.000 1.883 102 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 102 A C 2.399 179.864 177.584 -0.197 0.000 1.186 102 A CA 2.008 54.027 52.037 -0.031 0.000 0.624 102 A CB -0.963 18.248 19.000 0.351 0.000 0.822 102 A HN 0.415 nan 8.150 nan 0.000 0.444 103 K N -0.264 119.880 120.400 -0.427 0.000 2.026 103 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 103 K C 1.362 177.779 176.600 -0.304 0.000 1.048 103 K CA 1.982 57.855 56.287 -0.690 0.000 0.929 103 K CB -0.479 31.505 32.500 -0.860 0.000 0.713 103 K HN 0.427 nan 8.250 nan 0.000 0.439 104 D N 0.808 121.053 120.400 -0.258 0.000 2.117 104 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 104 D C 2.114 178.268 176.300 -0.242 0.000 0.987 104 D CA 0.940 54.818 54.000 -0.205 0.000 0.829 104 D CB -0.018 40.683 40.800 -0.166 0.000 0.961 104 D HN 0.278 nan 8.370 nan 0.000 0.460 105 Q N -0.564 119.004 119.800 -0.386 0.000 2.167 105 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 105 Q C 1.436 177.314 176.000 -0.203 0.000 0.970 105 Q CA 1.326 56.904 55.803 -0.374 0.000 0.855 105 Q CB 0.290 28.650 28.738 -0.631 0.000 0.911 105 Q HN 0.426 nan 8.270 nan 0.000 0.438 106 G N -0.271 108.440 108.800 -0.148 0.000 2.159 106 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.170 106 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.170 106 G C -0.144 174.763 174.900 0.012 0.000 1.007 106 G CA -0.011 45.060 45.100 -0.049 0.000 0.672 106 G HN 0.145 nan 8.290 nan 0.000 0.507 107 V N 2.464 122.390 119.914 0.020 0.000 2.372 107 V HA 0.481 4.601 4.120 -0.000 0.000 0.261 107 V C 0.332 176.589 176.094 0.272 0.000 1.055 107 V CA 0.529 62.893 62.300 0.107 0.000 0.930 107 V CB 1.204 33.062 31.823 0.059 0.000 1.031 107 V HN 0.487 nan 8.190 nan 0.000 0.479 108 D N 3.739 124.263 120.400 0.207 0.000 2.740 108 D HA 0.265 4.905 4.640 -0.000 0.000 0.301 108 D C -0.327 175.999 176.300 0.043 0.000 1.408 108 D CA -0.103 53.997 54.000 0.166 0.000 0.808 108 D CB 0.165 41.072 40.800 0.179 0.000 1.128 108 D HN 0.428 nan 8.370 nan 0.000 0.465 109 I N 0.546 121.163 120.570 0.079 0.000 2.499 109 I HA 0.764 4.934 4.170 -0.000 0.000 0.288 109 I C -0.630 175.534 176.117 0.077 0.000 1.048 109 I CA -0.921 60.403 61.300 0.039 0.000 1.062 109 I CB 2.090 40.111 38.000 0.034 0.000 1.238 109 I HN 0.139 nan 8.210 nan 0.000 0.426 110 A N 3.361 126.201 122.820 0.033 0.000 2.609 110 A HA 0.877 5.197 4.320 -0.000 0.000 0.291 110 A C -0.479 177.131 177.584 0.043 0.000 1.096 110 A CA -0.597 51.471 52.037 0.052 0.000 0.684 110 A CB 1.839 20.840 19.000 0.001 0.000 1.282 110 A HN 0.655 nan 8.150 nan 0.000 0.412 111 T N -1.155 113.419 114.554 0.034 0.000 2.944 111 T HA 0.865 5.215 4.350 -0.000 0.000 0.284 111 T C -0.364 174.435 174.700 0.165 0.000 1.010 111 T CA -0.274 61.858 62.100 0.052 0.000 1.025 111 T CB 1.013 69.852 68.868 -0.049 0.000 1.079 111 T HN 1.741 nan 8.240 nan 0.000 0.516 112 F N -0.701 119.224 119.950 -0.042 0.000 2.713 112 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 112 F C -1.110 174.700 175.800 0.017 0.000 1.141 112 F CA -1.040 56.955 58.000 -0.008 0.000 0.939 112 F CB 1.404 40.395 39.000 -0.014 0.000 1.325 112 F HN 0.626 nan 8.300 nan 0.000 0.453 113 D N -0.572 119.840 120.400 0.020 0.000 2.567 113 D HA 0.240 4.880 4.640 -0.000 0.000 0.268 113 D C -0.739 175.623 176.300 0.105 0.000 1.448 113 D CA 0.358 54.312 54.000 -0.076 0.000 0.811 113 D CB 0.130 40.923 40.800 -0.011 0.000 1.192 113 D HN 0.728 nan 8.370 nan 0.000 0.488 114 S N -1.110 114.746 115.700 0.260 0.000 2.595 114 S HA 0.521 4.991 4.470 -0.000 0.000 0.281 114 S C 0.958 175.654 174.600 0.161 0.000 1.117 114 S CA -0.026 58.297 58.200 0.204 0.000 0.873 114 S CB 1.698 65.031 63.200 0.223 0.000 1.108 114 S HN 0.072 nan 8.310 nan 0.000 0.477 115 S N 0.820 116.483 115.700 -0.061 0.000 2.383 115 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 115 S C 1.273 175.696 174.600 -0.295 0.000 1.026 115 S CA 0.711 58.653 58.200 -0.431 0.000 0.981 115 S CB -1.044 61.573 63.200 -0.971 0.000 0.818 115 S HN 0.628 nan 8.310 nan 0.000 0.472 116 F N 2.120 122.052 119.950 -0.030 0.000 2.293 116 F HA 0.117 4.644 4.527 0.000 0.000 0.300 116 F C 2.676 178.518 175.800 0.071 0.000 1.086 116 F CA 1.133 59.155 58.000 0.036 0.000 1.375 116 F CB -0.568 38.452 39.000 0.033 0.000 1.045 116 F HN 0.230 nan 8.300 nan 0.000 0.516 117 E N 0.713 121.055 120.200 0.235 0.000 2.072 117 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 117 E C 2.117 178.770 176.600 0.088 0.000 0.985 117 E CA 1.056 57.557 56.400 0.168 0.000 0.801 117 E CB -0.381 29.439 29.700 0.200 0.000 0.750 117 E HN 0.367 nan 8.360 nan 0.000 0.452 118 L N 0.598 121.840 121.223 0.031 0.000 2.083 118 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 118 L C 1.850 178.773 176.870 0.087 0.000 1.083 118 L CA 1.151 55.968 54.840 -0.039 0.000 0.752 118 L CB -0.411 41.628 42.059 -0.033 0.000 0.899 118 L HN 0.142 nan 8.230 nan 0.000 0.433 119 D N 0.374 120.871 120.400 0.161 0.000 2.123 119 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 119 D C 2.189 178.611 176.300 0.203 0.000 0.992 119 D CA 1.251 55.357 54.000 0.178 0.000 0.833 119 D CB -0.045 40.870 40.800 0.191 0.000 0.954 119 D HN 0.275 nan 8.370 nan 0.000 0.455 120 K N 0.072 120.606 120.400 0.224 0.000 2.057 120 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 120 K C 2.088 178.854 176.600 0.277 0.000 1.049 120 K CA 0.498 56.969 56.287 0.307 0.000 0.931 120 K CB 0.051 32.695 32.500 0.239 0.000 0.714 120 K HN 0.082 nan 8.250 nan 0.000 0.440 121 I N 0.857 121.520 120.570 0.156 0.000 2.127 121 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 121 I C 2.415 178.590 176.117 0.096 0.000 1.075 121 I CA 1.740 63.102 61.300 0.102 0.000 1.334 121 I CB -1.453 36.533 38.000 -0.024 0.000 1.040 121 I HN 0.270 nan 8.210 nan 0.000 0.405 122 H N 0.890 119.951 119.070 -0.016 0.000 2.353 122 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 122 H C 2.123 177.403 175.328 -0.080 0.000 1.103 122 H CA 2.663 58.678 56.048 -0.054 0.000 1.293 122 H CB -0.028 29.688 29.762 -0.077 0.000 1.372 122 H HN 0.257 nan 8.280 nan 0.000 0.501 123 T N -1.044 113.421 114.554 -0.149 0.000 2.851 123 T HA -0.054 4.296 4.350 -0.000 0.000 0.262 123 T C 1.028 175.411 174.700 -0.528 0.000 1.043 123 T CA 1.411 63.242 62.100 -0.448 0.000 1.140 123 T CB -0.147 68.348 68.868 -0.622 0.000 0.872 123 T HN 0.395 nan 8.240 nan 0.000 0.446 124 Y N -0.970 119.343 120.300 0.022 0.000 2.483 124 Y HA 0.335 4.885 4.550 -0.000 0.000 0.258 124 Y C 1.166 177.117 175.900 0.084 0.000 1.083 124 Y CA -0.140 57.985 58.100 0.042 0.000 1.283 124 Y CB 0.621 39.117 38.460 0.060 0.000 1.178 124 Y HN 0.172 nan 8.280 nan 0.000 0.515 125 H N 0.554 119.684 119.070 0.099 0.000 2.946 125 H HA 0.267 4.823 4.556 -0.000 0.000 0.217 125 H C -2.399 172.935 175.328 0.010 0.000 1.393 125 H CA -2.681 53.404 56.048 0.062 0.000 1.306 125 H CB 0.778 30.596 29.762 0.092 0.000 2.062 125 H HN -0.037 nan 8.280 nan 0.000 0.520 126 P HA -0.046 nan 4.420 nan 0.000 0.223 126 P C 0.603 177.904 177.300 0.001 0.000 1.151 126 P CA 0.766 63.861 63.100 -0.008 0.000 0.787 126 P CB 0.657 32.295 31.700 -0.104 0.000 0.788 127 N N -1.167 117.562 118.700 0.049 0.000 2.230 127 N HA 0.017 4.757 4.740 -0.000 0.000 0.202 127 N C 0.160 175.640 175.510 -0.051 0.000 1.119 127 N CA -0.155 52.907 53.050 0.019 0.000 0.851 127 N CB -0.591 37.928 38.487 0.054 0.000 0.990 127 N HN 0.116 nan 8.380 nan 0.000 0.497 128 C N 2.325 121.480 119.300 -0.241 0.000 2.634 128 C HA 0.082 4.542 4.460 -0.000 0.000 0.418 128 C C 0.582 175.456 174.990 -0.192 0.000 1.373 128 C CA -0.436 58.315 59.018 -0.446 0.000 1.756 128 C CB -0.865 26.328 27.740 -0.910 0.000 2.589 128 C HN 0.249 nan 8.230 nan 0.000 0.602 129 K N 5.984 126.320 120.400 -0.107 0.000 2.297 129 K HA 0.341 4.661 4.320 -0.000 0.000 0.286 129 K C -0.183 176.381 176.600 -0.060 0.000 1.053 129 K CA -0.061 56.195 56.287 -0.052 0.000 0.940 129 K CB 0.610 33.112 32.500 0.003 0.000 1.019 129 K HN 0.538 nan 8.250 nan 0.000 0.475 130 M N 3.285 122.852 119.600 -0.055 0.000 2.423 130 M HA 0.429 4.909 4.480 -0.000 0.000 0.335 130 M C -0.283 176.055 176.300 0.064 0.000 1.177 130 M CA -0.987 54.325 55.300 0.019 0.000 1.038 130 M CB 1.010 33.582 32.600 -0.046 0.000 1.641 130 M HN 0.471 nan 8.290 nan 0.000 0.455 131 I N 3.349 123.990 120.570 0.117 0.000 2.418 131 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 131 I C -0.802 175.266 176.117 -0.082 0.000 1.008 131 I CA -1.053 60.248 61.300 0.002 0.000 1.104 131 I CB 1.834 39.787 38.000 -0.078 0.000 1.264 131 I HN 0.432 nan 8.210 nan 0.000 0.438 132 L N 7.498 128.582 121.223 -0.231 0.000 2.361 132 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 132 L C 0.275 176.918 176.870 -0.378 0.000 1.113 132 L CA 0.246 54.678 54.840 -0.680 0.000 0.849 132 L CB 0.384 42.130 42.059 -0.522 0.000 1.155 132 L HN 0.563 nan 8.230 nan 0.000 0.452 133 R N 6.630 126.897 120.500 -0.388 0.000 2.221 133 R HA 0.509 4.849 4.340 -0.000 0.000 0.327 133 R C -0.579 175.648 176.300 -0.122 0.000 1.033 133 R CA -0.532 55.461 56.100 -0.178 0.000 0.887 133 R CB 0.373 30.595 30.300 -0.131 0.000 1.057 133 R HN 0.844 nan 8.270 nan 0.000 0.455 134 I N 0.676 121.229 120.570 -0.027 0.000 2.498 134 I HA 0.477 4.647 4.170 -0.000 0.000 0.301 134 I C -0.212 175.927 176.117 0.037 0.000 0.984 134 I CA -1.155 60.142 61.300 -0.005 0.000 1.204 134 I CB 1.604 39.605 38.000 0.002 0.000 1.362 134 I HN 0.550 nan 8.210 nan 0.000 0.471 135 R N 4.681 125.190 120.500 0.015 0.000 2.316 135 R HA 0.467 4.807 4.340 -0.000 0.000 0.314 135 R C -1.659 174.633 176.300 -0.014 0.000 1.069 135 R CA -0.130 55.982 56.100 0.020 0.000 0.959 135 R CB 0.470 30.776 30.300 0.009 0.000 0.987 135 R HN 0.873 nan 8.270 nan 0.000 0.446 136 C N 4.584 123.872 119.300 -0.020 0.000 2.679 136 C HA 0.309 4.769 4.460 -0.000 0.000 0.354 136 C C -1.271 173.671 174.990 -0.081 0.000 1.067 136 C CA -1.222 57.733 59.018 -0.104 0.000 1.317 136 C CB 0.964 28.540 27.740 -0.274 0.000 1.843 136 C HN 0.774 nan 8.230 nan 0.000 0.459 137 D N 1.541 121.906 120.400 -0.059 0.000 2.225 137 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 137 D C -0.375 175.895 176.300 -0.050 0.000 1.052 137 D CA 0.123 54.102 54.000 -0.035 0.000 0.909 137 D CB 1.206 41.994 40.800 -0.019 0.000 1.186 137 D HN 0.566 nan 8.370 nan 0.000 0.431 138 D N 1.410 121.789 120.400 -0.035 0.000 2.359 138 D HA 0.175 4.815 4.640 -0.000 0.000 0.230 138 D C -1.734 174.570 176.300 0.005 0.000 1.118 138 D CA -2.166 51.824 54.000 -0.017 0.000 0.844 138 D CB 1.514 42.312 40.800 -0.003 0.000 1.059 138 D HN -0.026 nan 8.370 nan 0.000 0.493 139 P HA -0.053 nan 4.420 nan 0.000 0.226 139 P C 0.076 177.387 177.300 0.017 0.000 1.153 139 P CA 0.616 63.720 63.100 0.007 0.000 0.777 139 P CB 0.393 32.095 31.700 0.003 0.000 0.794 140 N N -0.416 118.301 118.700 0.027 0.000 2.280 140 N HA 0.187 4.927 4.740 -0.000 0.000 0.192 140 N C 0.527 176.071 175.510 0.056 0.000 1.109 140 N CA -0.125 52.948 53.050 0.037 0.000 0.855 140 N CB -0.140 38.370 38.487 0.038 0.000 0.974 140 N HN 0.090 nan 8.380 nan 0.000 0.482 141 A N -0.209 122.647 122.820 0.060 0.000 2.483 141 A HA 0.141 4.461 4.320 -0.000 0.000 0.238 141 A C 1.406 179.028 177.584 0.064 0.000 1.070 141 A CA 0.080 52.166 52.037 0.081 0.000 0.770 141 A CB 0.139 19.185 19.000 0.076 0.000 1.008 141 A HN 0.231 nan 8.150 nan 0.000 0.497 142 T N 0.773 115.378 114.554 0.084 0.000 2.708 142 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 142 T C 0.602 175.318 174.700 0.028 0.000 1.037 142 T CA 1.686 63.824 62.100 0.064 0.000 1.146 142 T CB -0.143 68.781 68.868 0.093 0.000 0.865 142 T HN 0.389 nan 8.240 nan 0.000 0.435 143 V N 2.904 122.819 119.914 0.001 0.000 2.376 143 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 143 V C -0.428 175.640 176.094 -0.044 0.000 1.015 143 V CA -0.988 61.289 62.300 -0.038 0.000 0.834 143 V CB 1.672 33.427 31.823 -0.114 0.000 1.001 143 V HN 0.233 nan 8.190 nan 0.000 0.428 144 Q N 4.033 123.818 119.800 -0.026 0.000 2.327 144 Q HA 0.457 4.797 4.340 -0.000 0.000 0.254 144 Q C 0.297 176.276 176.000 -0.035 0.000 0.952 144 Q CA 0.013 55.802 55.803 -0.023 0.000 0.884 144 Q CB 2.120 30.851 28.738 -0.011 0.000 1.224 144 Q HN 0.705 nan 8.270 nan 0.000 0.422 145 L N 0.035 121.243 121.223 -0.026 0.000 2.948 145 L HA 0.211 4.551 4.340 -0.000 0.000 0.259 145 L C 1.715 178.611 176.870 0.045 0.000 1.136 145 L CA 0.366 55.212 54.840 0.010 0.000 0.959 145 L CB 0.222 42.253 42.059 -0.046 0.000 1.370 145 L HN 0.726 nan 8.230 nan 0.000 0.552 146 G N 1.421 110.232 108.800 0.017 0.000 2.408 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 146 G C 1.227 176.116 174.900 -0.018 0.000 1.150 146 G CA 0.913 46.023 45.100 0.017 0.000 0.776 146 G HN 0.485 nan 8.290 nan 0.000 0.542 147 N N 1.102 119.778 118.700 -0.041 0.000 2.096 147 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 147 N C 1.934 177.368 175.510 -0.127 0.000 1.017 147 N CA 1.721 54.730 53.050 -0.069 0.000 0.870 147 N CB -0.308 38.140 38.487 -0.066 0.000 1.024 147 N HN 0.403 nan 8.380 nan 0.000 0.434 148 K N -0.634 119.644 120.400 -0.203 0.000 2.276 148 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 148 K C -0.361 175.855 176.600 -0.640 0.000 1.052 148 K CA 0.261 56.264 56.287 -0.473 0.000 0.984 148 K CB 0.395 32.506 32.500 -0.649 0.000 0.836 148 K HN -0.051 nan 8.250 nan 0.000 0.490 149 F N -0.033 119.891 119.950 -0.043 0.000 2.563 149 F HA 0.540 5.067 4.527 0.000 0.000 0.316 149 F C 0.071 175.847 175.800 -0.039 0.000 1.076 149 F CA -0.464 57.509 58.000 -0.046 0.000 0.921 149 F CB 2.332 41.285 39.000 -0.078 0.000 1.209 149 F HN 0.178 nan 8.300 nan 0.000 0.462 150 G N 1.044 109.950 108.800 0.176 0.000 2.911 150 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 150 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 150 G C -1.068 173.845 174.900 0.022 0.000 1.136 150 G CA -0.805 44.335 45.100 0.066 0.000 0.764 150 G HN 1.108 nan 8.290 nan 0.000 0.626 151 A N 2.557 125.365 122.820 -0.021 0.000 2.425 151 A HA 0.640 4.960 4.320 -0.000 0.000 0.249 151 A C 0.792 178.371 177.584 -0.010 0.000 1.084 151 A CA -0.287 51.738 52.037 -0.020 0.000 0.781 151 A CB 0.253 19.220 19.000 -0.055 0.000 1.019 151 A HN 0.845 nan 8.150 nan 0.000 0.490 152 N N 0.909 119.609 118.700 -0.001 0.000 2.444 152 N HA 0.011 4.751 4.740 -0.000 0.000 0.255 152 N C 1.130 176.640 175.510 -0.001 0.000 1.255 152 N CA -0.021 53.028 53.050 -0.003 0.000 0.933 152 N CB 0.742 39.229 38.487 -0.001 0.000 1.143 152 N HN 0.874 nan 8.380 nan 0.000 0.453 153 E N 0.602 120.799 120.200 -0.006 0.000 2.130 153 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 153 E C 0.413 177.019 176.600 0.009 0.000 0.998 153 E CA 1.513 57.911 56.400 -0.003 0.000 0.806 153 E CB 0.079 29.773 29.700 -0.010 0.000 0.738 153 E HN 0.608 nan 8.360 nan 0.000 0.459 154 D N -0.076 120.329 120.400 0.009 0.000 2.363 154 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 154 D C 1.179 177.498 176.300 0.031 0.000 1.020 154 D CA 0.909 54.918 54.000 0.015 0.000 0.892 154 D CB -0.268 40.535 40.800 0.005 0.000 0.900 154 D HN 0.603 nan 8.370 nan 0.000 0.531 155 E N 0.026 120.251 120.200 0.041 0.000 2.526 155 E HA 0.122 4.472 4.350 -0.000 0.000 0.208 155 E C 1.841 178.501 176.600 0.099 0.000 0.997 155 E CA -0.302 56.147 56.400 0.082 0.000 0.961 155 E CB -0.227 29.521 29.700 0.080 0.000 1.030 155 E HN 0.187 nan 8.360 nan 0.000 0.483 156 I N 1.523 122.129 120.570 0.059 0.000 2.127 156 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 156 I C 2.794 178.957 176.117 0.076 0.000 1.075 156 I CA 1.464 62.792 61.300 0.046 0.000 1.334 156 I CB -0.221 37.794 38.000 0.025 0.000 1.040 156 I HN 0.092 nan 8.210 nan 0.000 0.405 157 R N 0.574 121.125 120.500 0.085 0.000 2.080 157 R HA -0.276 4.064 4.340 -0.000 0.000 0.236 157 R C 2.453 178.829 176.300 0.127 0.000 1.137 157 R CA 2.156 58.313 56.100 0.097 0.000 0.943 157 R CB -0.773 29.577 30.300 0.084 0.000 0.846 157 R HN 0.451 nan 8.270 nan 0.000 0.431 158 H N -0.113 118.994 119.070 0.061 0.000 2.319 158 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 158 H C 1.785 177.183 175.328 0.116 0.000 1.092 158 H CA 2.380 58.470 56.048 0.070 0.000 1.302 158 H CB -0.293 29.488 29.762 0.031 0.000 1.373 158 H HN 0.260 nan 8.280 nan 0.000 0.497 159 L N -0.364 120.822 121.223 -0.062 0.000 2.046 159 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 159 L C 2.618 179.563 176.870 0.126 0.000 1.077 159 L CA 1.100 55.934 54.840 -0.011 0.000 0.747 159 L CB -0.405 41.749 42.059 0.159 0.000 0.896 159 L HN 0.311 nan 8.230 nan 0.000 0.432 160 L N -0.581 120.728 121.223 0.144 0.000 2.046 160 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 160 L C 2.508 179.522 176.870 0.241 0.000 1.077 160 L CA 1.291 56.256 54.840 0.208 0.000 0.747 160 L CB -0.487 41.684 42.059 0.186 0.000 0.896 160 L HN 0.273 nan 8.230 nan 0.000 0.432 161 E N -0.856 119.411 120.200 0.112 0.000 2.072 161 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 161 E C 2.060 178.670 176.600 0.016 0.000 0.985 161 E CA 1.332 57.764 56.400 0.054 0.000 0.801 161 E CB -0.187 29.545 29.700 0.053 0.000 0.750 161 E HN 0.402 nan 8.360 nan 0.000 0.452 162 Y N 1.141 121.335 120.300 -0.176 0.000 2.181 162 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 162 Y C 2.246 178.055 175.900 -0.152 0.000 1.146 162 Y CA 1.484 59.453 58.100 -0.219 0.000 1.164 162 Y CB -0.263 37.966 38.460 -0.385 0.000 0.982 162 Y HN 0.013 nan 8.280 nan 0.000 0.515 163 A N -0.092 122.744 122.820 0.027 0.000 1.902 163 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 163 A C 2.146 179.732 177.584 0.002 0.000 1.181 163 A CA 2.000 54.012 52.037 -0.042 0.000 0.623 163 A CB -0.681 18.282 19.000 -0.063 0.000 0.818 163 A HN 0.398 nan 8.150 nan 0.000 0.443 164 K N 0.116 120.558 120.400 0.070 0.000 2.032 164 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 164 K C 2.175 178.701 176.600 -0.124 0.000 1.048 164 K CA 2.064 58.310 56.287 -0.068 0.000 0.927 164 K CB -0.425 31.954 32.500 -0.203 0.000 0.712 164 K HN 0.633 nan 8.250 nan 0.000 0.441 165 Q N -0.368 119.329 119.800 -0.172 0.000 2.181 165 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 165 Q C 1.518 177.349 176.000 -0.282 0.000 0.980 165 Q CA 1.319 56.983 55.803 -0.232 0.000 0.862 165 Q CB -0.070 28.484 28.738 -0.307 0.000 0.905 165 Q HN 0.332 nan 8.270 nan 0.000 0.429 166 L N 0.303 121.334 121.223 -0.320 0.000 2.611 166 L HA 0.062 4.402 4.340 -0.000 0.000 0.229 166 L C -0.089 176.738 176.870 -0.073 0.000 1.137 166 L CA -0.192 54.447 54.840 -0.334 0.000 0.901 166 L CB 0.158 41.956 42.059 -0.435 0.000 1.098 166 L HN 0.169 nan 8.230 nan 0.000 0.456 167 D N 1.085 121.449 120.400 -0.061 0.000 2.800 167 D HA -0.220 4.420 4.640 -0.000 0.000 0.232 167 D C -0.234 176.077 176.300 0.018 0.000 1.137 167 D CA 0.652 54.649 54.000 -0.006 0.000 0.718 167 D CB -1.005 39.807 40.800 0.020 0.000 1.084 167 D HN 0.255 nan 8.370 nan 0.000 0.432 168 I N 0.934 121.508 120.570 0.006 0.000 2.336 168 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 168 I C 0.872 177.009 176.117 0.033 0.000 0.991 168 I CA -0.700 60.590 61.300 -0.016 0.000 1.227 168 I CB 1.464 39.401 38.000 -0.105 0.000 1.366 168 I HN 0.019 nan 8.210 nan 0.000 0.466 169 E N 6.292 126.502 120.200 0.016 0.000 2.104 169 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 169 E C -1.139 175.439 176.600 -0.036 0.000 1.127 169 E CA -0.415 56.018 56.400 0.055 0.000 0.897 169 E CB 0.827 30.557 29.700 0.050 0.000 1.043 169 E HN 0.337 nan 8.360 nan 0.000 0.410 170 V N 7.709 127.538 119.914 -0.142 0.000 2.385 170 V HA 0.094 4.214 4.120 -0.000 0.000 0.269 170 V C 1.039 177.016 176.094 -0.195 0.000 1.043 170 V CA -0.078 62.056 62.300 -0.276 0.000 0.906 170 V CB 0.809 32.240 31.823 -0.652 0.000 0.995 170 V HN 0.694 nan 8.190 nan 0.000 0.467 171 I N 1.871 122.333 120.570 -0.178 0.000 3.968 171 I HA 0.721 4.891 4.170 -0.000 0.000 0.328 171 I C 0.753 176.637 176.117 -0.388 0.000 1.290 171 I CA 0.290 61.402 61.300 -0.314 0.000 1.163 171 I CB 0.453 38.203 38.000 -0.416 0.000 1.024 171 I HN 0.625 nan 8.210 nan 0.000 0.413 172 G N 1.238 109.906 108.800 -0.220 0.000 2.428 172 G HA2 0.476 4.436 3.960 -0.000 0.000 0.304 172 G HA3 0.476 4.436 3.960 -0.000 0.000 0.304 172 G C -1.853 173.024 174.900 -0.039 0.000 1.303 172 G CA -0.563 44.475 45.100 -0.102 0.000 0.825 172 G HN -0.024 nan 8.290 nan 0.000 0.484 173 I N 1.183 121.776 120.570 0.039 0.000 2.545 173 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 173 I C 0.254 176.353 176.117 -0.029 0.000 1.040 173 I CA -0.874 60.444 61.300 0.030 0.000 1.068 173 I CB 1.322 39.422 38.000 0.166 0.000 1.251 173 I HN 0.804 nan 8.210 nan 0.000 0.424 174 S N 5.188 120.849 115.700 -0.064 0.000 2.671 174 S HA 0.945 5.415 4.470 -0.000 0.000 0.299 174 S C -0.863 173.734 174.600 -0.005 0.000 1.116 174 S CA -0.552 57.562 58.200 -0.145 0.000 0.912 174 S CB 2.764 65.841 63.200 -0.205 0.000 1.130 174 S HN 0.493 nan 8.310 nan 0.000 0.501 175 F N -1.766 118.132 119.950 -0.088 0.000 2.686 175 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 175 F C -1.239 174.535 175.800 -0.043 0.000 1.128 175 F CA -0.914 57.048 58.000 -0.064 0.000 0.946 175 F CB 1.189 40.146 39.000 -0.072 0.000 1.336 175 F HN 0.825 nan 8.300 nan 0.000 0.457 176 H N 1.850 120.995 119.070 0.124 0.000 2.924 176 H HA 0.403 4.959 4.556 0.000 0.000 0.333 176 H C 0.303 175.690 175.328 0.097 0.000 0.979 176 H CA -0.541 55.536 56.048 0.048 0.000 1.326 176 H CB 2.288 32.017 29.762 -0.055 0.000 1.600 176 H HN 0.778 nan 8.280 nan 0.000 0.520 177 V N 2.400 122.494 119.914 0.299 0.000 2.970 177 V HA 0.342 4.462 4.120 -0.000 0.000 0.260 177 V C 0.860 177.023 176.094 0.114 0.000 1.100 177 V CA 1.140 63.482 62.300 0.069 0.000 1.122 177 V CB -0.683 30.981 31.823 -0.265 0.000 0.721 177 V HN 0.928 nan 8.190 nan 0.000 0.483 178 G N -0.873 108.091 108.800 0.274 0.000 2.316 178 G HA2 0.210 4.170 3.960 -0.000 0.000 0.468 178 G HA3 0.210 4.170 3.960 -0.000 0.000 0.468 178 G C -0.779 174.211 174.900 0.150 0.000 1.523 178 G CA -0.169 44.973 45.100 0.070 0.000 0.972 178 G HN 0.601 nan 8.290 nan 0.000 0.667 179 S N -0.279 115.409 115.700 -0.020 0.000 2.499 179 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 179 S C 1.087 175.734 174.600 0.078 0.000 1.257 179 S CA 1.509 59.737 58.200 0.046 0.000 1.050 179 S CB 0.487 63.599 63.200 -0.147 0.000 0.937 179 S HN 2.581 nan 8.310 nan 0.000 0.490 180 G N 3.210 112.081 108.800 0.119 0.000 2.643 180 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.280 180 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.280 180 G C -0.226 174.846 174.900 0.288 0.000 1.120 180 G CA 0.153 45.367 45.100 0.191 0.000 1.165 180 G HN 0.955 nan 8.290 nan 0.000 0.540 181 S N -0.034 115.857 115.700 0.318 0.000 2.454 181 S HA 0.758 5.228 4.470 -0.000 0.000 0.306 181 S C 0.958 175.773 174.600 0.358 0.000 1.100 181 S CA -0.804 57.589 58.200 0.322 0.000 1.087 181 S CB 0.951 64.372 63.200 0.369 0.000 1.019 181 S HN 0.502 nan 8.310 nan 0.000 0.480 182 R N 2.861 123.514 120.500 0.255 0.000 2.659 182 R HA 0.233 4.573 4.340 -0.000 0.000 0.418 182 R C -0.541 175.843 176.300 0.141 0.000 1.076 182 R CA -0.277 55.938 56.100 0.192 0.000 1.093 182 R CB 0.182 30.552 30.300 0.117 0.000 1.400 182 R HN 0.482 nan 8.270 nan 0.000 0.583 183 N N 1.728 120.540 118.700 0.188 0.000 2.558 183 N HA 0.161 4.901 4.740 -0.000 0.000 0.242 183 N C -1.830 173.789 175.510 0.182 0.000 0.979 183 N CA -2.324 50.799 53.050 0.122 0.000 0.931 183 N CB 1.517 40.062 38.487 0.096 0.000 1.122 183 N HN -0.095 nan 8.380 nan 0.000 0.508 184 P HA -0.084 nan 4.420 nan 0.000 0.221 184 P C 0.814 178.158 177.300 0.074 0.000 1.150 184 P CA 0.767 63.882 63.100 0.024 0.000 0.800 184 P CB 0.649 32.126 31.700 -0.372 0.000 0.787 185 E N 0.985 121.143 120.200 -0.069 0.000 2.153 185 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 185 E C 2.048 178.764 176.600 0.193 0.000 0.988 185 E CA 1.300 57.758 56.400 0.097 0.000 0.811 185 E CB -1.054 28.652 29.700 0.010 0.000 0.746 185 E HN 0.109 nan 8.360 nan 0.000 0.466 186 A N -0.322 122.572 122.820 0.124 0.000 1.883 186 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 186 A C 2.047 179.608 177.584 -0.040 0.000 1.186 186 A CA 1.685 53.730 52.037 0.013 0.000 0.624 186 A CB -1.067 17.900 19.000 -0.055 0.000 0.822 186 A HN 0.451 nan 8.150 nan 0.000 0.444 187 Y N -2.346 118.024 120.300 0.116 0.000 2.200 187 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 187 Y C 2.337 178.308 175.900 0.118 0.000 1.137 187 Y CA 1.793 59.975 58.100 0.137 0.000 1.163 187 Y CB -0.658 37.957 38.460 0.258 0.000 0.988 187 Y HN 0.482 nan 8.280 nan 0.000 0.518 188 Y N 0.888 121.381 120.300 0.321 0.000 2.097 188 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 188 Y C 2.458 178.422 175.900 0.106 0.000 1.152 188 Y CA 1.722 59.999 58.100 0.295 0.000 1.136 188 Y CB -0.235 38.486 38.460 0.434 0.000 0.975 188 Y HN -0.067 nan 8.280 nan 0.000 0.498 189 R N -0.413 120.201 120.500 0.190 0.000 2.092 189 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 189 R C 2.441 178.594 176.300 -0.245 0.000 1.119 189 R CA 0.970 57.070 56.100 0.001 0.000 0.970 189 R CB -0.533 29.784 30.300 0.028 0.000 0.864 189 R HN 0.429 nan 8.270 nan 0.000 0.440 190 A N 1.129 123.708 122.820 -0.402 0.000 1.930 190 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 190 A C 2.101 179.257 177.584 -0.713 0.000 1.175 190 A CA 1.063 52.608 52.037 -0.820 0.000 0.627 190 A CB -0.340 17.658 19.000 -1.671 0.000 0.815 190 A HN 0.159 nan 8.150 nan 0.000 0.443 191 I N -0.634 119.680 120.570 -0.427 0.000 2.315 191 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 191 I C 2.486 178.434 176.117 -0.281 0.000 1.117 191 I CA 1.627 62.872 61.300 -0.091 0.000 1.404 191 I CB -0.193 37.875 38.000 0.114 0.000 1.071 191 I HN 0.355 nan 8.210 nan 0.000 0.419 192 K N 0.917 120.897 120.400 -0.701 0.000 2.032 192 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 192 K C 2.244 178.512 176.600 -0.554 0.000 1.048 192 K CA 1.896 57.488 56.287 -1.159 0.000 0.927 192 K CB -0.003 31.908 32.500 -0.982 0.000 0.712 192 K HN 0.145 nan 8.250 nan 0.000 0.441 193 S N 0.365 115.860 115.700 -0.342 0.000 2.399 193 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 193 S C 1.940 176.486 174.600 -0.090 0.000 1.022 193 S CA 1.377 59.461 58.200 -0.194 0.000 0.983 193 S CB -0.109 62.984 63.200 -0.177 0.000 0.803 193 S HN 0.315 nan 8.310 nan 0.000 0.480 194 S N 1.325 117.002 115.700 -0.038 0.000 2.383 194 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 194 S C 1.893 176.664 174.600 0.285 0.000 1.026 194 S CA 1.212 59.513 58.200 0.169 0.000 0.981 194 S CB -0.235 63.134 63.200 0.282 0.000 0.818 194 S HN 0.324 nan 8.310 nan 0.000 0.472 195 K N 1.768 122.251 120.400 0.138 0.000 2.097 195 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 195 K C 1.820 178.424 176.600 0.007 0.000 1.049 195 K CA 1.448 57.669 56.287 -0.110 0.000 0.933 195 K CB -0.330 31.862 32.500 -0.513 0.000 0.717 195 K HN 0.418 nan 8.250 nan 0.000 0.442 196 E N -0.555 119.623 120.200 -0.036 0.000 2.077 196 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 196 E C 1.913 178.552 176.600 0.065 0.000 0.989 196 E CA 1.155 57.555 56.400 0.001 0.000 0.800 196 E CB -0.183 29.492 29.700 -0.040 0.000 0.746 196 E HN 0.422 nan 8.360 nan 0.000 0.452 197 A N 0.767 123.642 122.820 0.091 0.000 1.930 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 197 A C 1.943 179.622 177.584 0.159 0.000 1.175 197 A CA 0.785 52.885 52.037 0.104 0.000 0.627 197 A CB -0.682 18.368 19.000 0.083 0.000 0.815 197 A HN 0.277 nan 8.150 nan 0.000 0.443 198 F N 1.516 121.513 119.950 0.079 0.000 2.091 198 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 198 F C 2.104 177.948 175.800 0.073 0.000 1.103 198 F CA 2.211 60.276 58.000 0.108 0.000 1.228 198 F CB -0.149 38.968 39.000 0.194 0.000 0.984 198 F HN 0.226 nan 8.300 nan 0.000 0.477 199 N N 0.347 119.206 118.700 0.266 0.000 2.166 199 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 199 N C 1.781 177.336 175.510 0.076 0.000 1.019 199 N CA 1.270 54.409 53.050 0.148 0.000 0.856 199 N CB -0.475 38.077 38.487 0.108 0.000 0.993 199 N HN 0.391 nan 8.380 nan 0.000 0.426 200 E N 0.904 121.147 120.200 0.071 0.000 2.077 200 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 200 E C 1.868 178.503 176.600 0.059 0.000 0.989 200 E CA 0.850 57.285 56.400 0.057 0.000 0.800 200 E CB -0.207 29.527 29.700 0.058 0.000 0.746 200 E HN 0.329 nan 8.360 nan 0.000 0.452 201 A N 1.249 124.094 122.820 0.042 0.000 1.902 201 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 201 A C 2.301 179.918 177.584 0.055 0.000 1.181 201 A CA 1.163 53.240 52.037 0.067 0.000 0.623 201 A CB -0.650 18.307 19.000 -0.073 0.000 0.818 201 A HN 0.161 nan 8.150 nan 0.000 0.443 202 I N -0.791 119.764 120.570 -0.024 0.000 2.179 202 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 202 I C 2.819 178.940 176.117 0.006 0.000 1.088 202 I CA 1.507 62.799 61.300 -0.013 0.000 1.357 202 I CB -0.280 37.721 38.000 0.002 0.000 1.051 202 I HN 0.401 nan 8.210 nan 0.000 0.409 203 S N 0.377 116.088 115.700 0.019 0.000 2.383 203 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 203 S C 2.043 176.642 174.600 -0.002 0.000 1.030 203 S CA 1.387 59.596 58.200 0.015 0.000 1.002 203 S CB -0.219 62.996 63.200 0.026 0.000 0.829 203 S HN 0.247 nan 8.310 nan 0.000 0.467 204 V N 0.314 120.230 119.914 0.003 0.000 2.667 204 V HA 0.183 4.303 4.120 -0.000 0.000 0.252 204 V C 1.924 177.935 176.094 -0.138 0.000 1.065 204 V CA 1.282 63.561 62.300 -0.035 0.000 1.083 204 V CB -0.435 31.409 31.823 0.035 0.000 0.692 204 V HN 0.775 nan 8.190 nan 0.000 0.468 205 G N -1.906 106.812 108.800 -0.136 0.000 2.205 205 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.180 205 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.180 205 G C 0.070 174.843 174.900 -0.211 0.000 1.004 205 G CA -0.277 44.722 45.100 -0.169 0.000 0.670 205 G HN 0.506 nan 8.290 nan 0.000 0.496 206 H N 0.572 119.620 119.070 -0.038 0.000 2.603 206 H HA 0.431 4.987 4.556 -0.000 0.000 0.370 206 H C 0.142 175.437 175.328 -0.054 0.000 1.225 206 H CA 0.190 56.211 56.048 -0.046 0.000 1.410 206 H CB 0.850 30.574 29.762 -0.064 0.000 1.495 206 H HN -0.019 nan 8.280 nan 0.000 0.602 207 K N 2.624 123.091 120.400 0.113 0.000 2.800 207 K HA 0.246 4.566 4.320 -0.000 0.000 0.185 207 K C -2.525 174.131 176.600 0.092 0.000 1.082 207 K CA -1.637 54.697 56.287 0.079 0.000 0.978 207 K CB 1.066 33.629 32.500 0.105 0.000 1.364 207 K HN 0.472 nan 8.250 nan 0.000 0.592 208 P HA 0.071 nan 4.420 nan 0.000 0.274 208 P C -0.280 177.066 177.300 0.078 0.000 1.231 208 P CA -0.069 62.873 63.100 -0.263 0.000 0.790 208 P CB 0.345 31.570 31.700 -0.791 0.000 0.951 209 Y N -1.209 119.215 120.300 0.207 0.000 2.795 209 Y HA 0.540 5.090 4.550 0.000 0.000 0.274 209 Y C -0.126 175.954 175.900 0.299 0.000 1.035 209 Y CA -0.616 57.699 58.100 0.359 0.000 1.252 209 Y CB -0.214 38.363 38.460 0.195 0.000 1.399 209 Y HN -0.018 nan 8.280 nan 0.000 0.579 210 I N 2.701 123.264 120.570 -0.012 0.000 2.433 210 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 210 I C -1.383 174.720 176.117 -0.024 0.000 1.001 210 I CA -1.245 60.020 61.300 -0.057 0.000 1.119 210 I CB 2.322 40.184 38.000 -0.229 0.000 1.289 210 I HN 0.121 nan 8.210 nan 0.000 0.438 211 L N 6.719 127.830 121.223 -0.188 0.000 2.296 211 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 211 L C -0.857 175.848 176.870 -0.274 0.000 1.023 211 L CA 0.083 54.719 54.840 -0.339 0.000 0.812 211 L CB 1.304 42.880 42.059 -0.805 0.000 1.223 211 L HN 0.436 nan 8.230 nan 0.000 0.421 212 D N 4.648 124.882 120.400 -0.278 0.000 2.440 212 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 212 D C 0.744 176.698 176.300 -0.576 0.000 1.084 212 D CA -0.367 53.431 54.000 -0.337 0.000 0.843 212 D CB 0.952 41.576 40.800 -0.294 0.000 1.097 212 D HN 0.630 nan 8.370 nan 0.000 0.531 213 I N 1.206 121.434 120.570 -0.569 0.000 3.735 213 I HA 0.393 4.563 4.170 -0.000 0.000 0.310 213 I C 1.125 176.709 176.117 -0.888 0.000 1.270 213 I CA -0.153 60.604 61.300 -0.906 0.000 1.207 213 I CB -0.400 37.448 38.000 -0.253 0.000 1.013 213 I HN 0.436 nan 8.210 nan 0.000 0.452 214 G N 1.134 109.532 108.800 -0.669 0.000 2.575 214 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.267 214 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.267 214 G C 0.095 174.690 174.900 -0.508 0.000 1.264 214 G CA -0.246 44.505 45.100 -0.582 0.000 0.935 214 G HN 0.817 nan 8.290 nan 0.000 0.568 215 G N -3.283 104.981 108.800 -0.893 0.000 3.122 215 G HA2 0.743 4.703 3.960 -0.000 0.000 0.180 215 G HA3 0.743 4.703 3.960 -0.000 0.000 0.180 215 G C 1.285 176.058 174.900 -0.211 0.000 1.279 215 G CA 1.155 45.989 45.100 -0.443 0.000 0.987 215 G HN 2.557 nan 8.290 nan 0.000 0.589 216 G N -1.702 107.170 108.800 0.121 0.000 2.238 216 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 216 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 216 G C 0.375 175.402 174.900 0.212 0.000 0.996 216 G CA 0.171 45.438 45.100 0.280 0.000 0.632 216 G HN 0.621 nan 8.290 nan 0.000 0.503 217 L N 1.476 122.814 121.223 0.192 0.000 2.371 217 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 217 L C 0.740 177.740 176.870 0.216 0.000 1.124 217 L CA -0.827 54.152 54.840 0.233 0.000 0.816 217 L CB 0.704 42.901 42.059 0.230 0.000 1.129 217 L HN 0.213 nan 8.230 nan 0.000 0.448 218 H N 0.932 120.158 119.070 0.259 0.000 2.472 218 H HA 0.403 4.959 4.556 -0.000 0.000 0.335 218 H C 0.015 175.420 175.328 0.129 0.000 1.136 218 H CA -0.402 55.744 56.048 0.164 0.000 1.264 218 H CB 1.492 31.323 29.762 0.116 0.000 1.486 218 H HN 0.689 nan 8.280 nan 0.000 0.517 219 A N 3.119 125.908 122.820 -0.053 0.000 2.922 219 A HA 0.120 4.440 4.320 -0.000 0.000 0.298 219 A C -0.552 177.085 177.584 0.088 0.000 1.588 219 A CA -0.578 51.274 52.037 -0.309 0.000 1.288 219 A CB -0.627 17.923 19.000 -0.750 0.000 1.130 219 A HN 0.630 nan 8.150 nan 0.000 0.557 220 D N 2.118 122.588 120.400 0.116 0.000 2.316 220 D HA 0.449 5.089 4.640 -0.000 0.000 0.245 220 D C 0.285 176.609 176.300 0.041 0.000 1.171 220 D CA 0.531 54.593 54.000 0.102 0.000 0.856 220 D CB 1.165 42.015 40.800 0.083 0.000 1.090 220 D HN 0.451 nan 8.370 nan 0.000 0.476 225 E N 0.500 120.697 120.200 -0.006 0.000 2.256 225 E HA 0.793 5.143 4.350 -0.000 0.000 0.267 225 E C -0.275 176.326 176.600 0.002 0.000 0.892 225 E CA -0.912 55.489 56.400 0.001 0.000 0.775 225 E CB 1.522 nan 29.700 nan 0.000 1.207 225 E HN 0.372 nan 8.360 nan 0.000 0.420 226 L N 1.889 123.121 121.223 0.014 0.000 2.410 226 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 226 L C 1.183 178.068 176.870 0.026 0.000 1.152 226 L CA -0.300 54.557 54.840 0.029 0.000 0.855 226 L CB 1.387 43.489 42.059 0.071 0.000 1.129 226 L HN 0.666 nan 8.230 nan 0.000 0.463 227 S N 2.250 117.970 115.700 0.032 0.000 2.560 227 S HA 0.198 4.668 4.470 -0.000 0.000 0.284 227 S C 0.224 174.833 174.600 0.015 0.000 1.327 227 S CA -0.486 57.729 58.200 0.024 0.000 1.055 227 S CB 0.536 63.757 63.200 0.035 0.000 0.868 227 S HN 0.720 nan 8.310 nan 0.000 0.506 231 S N 0.911 116.558 115.700 -0.087 0.000 2.368 231 S HA -0.129 4.340 4.470 -0.000 0.000 0.225 231 S C 1.333 175.811 174.600 -0.203 0.000 1.030 231 S CA 1.907 59.884 58.200 -0.371 0.000 0.999 231 S CB -0.451 62.169 63.200 -0.966 0.000 0.844 231 S HN 0.353 nan 8.310 nan 0.000 0.459 232 D N 0.215 120.554 120.400 -0.101 0.000 2.144 232 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 232 D C 1.625 177.960 176.300 0.059 0.000 0.984 232 D CA 1.108 55.086 54.000 -0.037 0.000 0.834 232 D CB -0.441 40.351 40.800 -0.012 0.000 0.955 232 D HN 0.549 nan 8.370 nan 0.000 0.465 233 Y N 0.835 121.150 120.300 0.024 0.000 2.220 233 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 233 Y C 2.309 178.326 175.900 0.195 0.000 1.129 233 Y CA 0.863 59.029 58.100 0.110 0.000 1.161 233 Y CB -0.060 38.466 38.460 0.111 0.000 0.997 233 Y HN -0.104 nan 8.280 nan 0.000 0.522 234 I N -0.051 120.708 120.570 0.316 0.000 2.179 234 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 234 I C 1.835 178.075 176.117 0.205 0.000 1.088 234 I CA 1.358 62.829 61.300 0.285 0.000 1.357 234 I CB -0.439 37.720 38.000 0.265 0.000 1.051 234 I HN 0.248 nan 8.210 nan 0.000 0.409 235 N N 0.650 119.426 118.700 0.128 0.000 2.223 235 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 235 N C 1.482 177.021 175.510 0.048 0.000 1.016 235 N CA 1.578 54.668 53.050 0.067 0.000 0.863 235 N CB -0.504 37.970 38.487 -0.021 0.000 0.983 235 N HN 0.422 nan 8.380 nan 0.000 0.429 236 D N 0.459 120.880 120.400 0.034 0.000 2.117 236 D HA -0.022 4.618 4.640 -0.000 0.000 0.197 236 D C 1.795 178.126 176.300 0.052 0.000 0.987 236 D CA 1.294 55.296 54.000 0.004 0.000 0.829 236 D CB -0.062 40.690 40.800 -0.079 0.000 0.961 236 D HN 0.202 nan 8.370 nan 0.000 0.460 237 A N 0.531 123.435 122.820 0.139 0.000 1.902 237 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 237 A C 2.279 179.962 177.584 0.165 0.000 1.181 237 A CA 1.195 53.273 52.037 0.069 0.000 0.623 237 A CB -0.692 18.329 19.000 0.035 0.000 0.818 237 A HN 0.343 nan 8.150 nan 0.000 0.443 238 I N -0.075 120.598 120.570 0.172 0.000 2.163 238 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 238 I C 2.403 178.604 176.117 0.141 0.000 1.085 238 I CA 2.016 63.437 61.300 0.201 0.000 1.347 238 I CB -1.178 36.896 38.000 0.123 0.000 1.044 238 I HN 0.438 nan 8.210 nan 0.000 0.408 239 K N 0.865 121.291 120.400 0.044 0.000 2.002 239 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 239 K C 1.740 178.276 176.600 -0.106 0.000 1.048 239 K CA 1.871 58.148 56.287 -0.017 0.000 0.930 239 K CB 0.006 32.484 32.500 -0.036 0.000 0.714 239 K HN 0.197 nan 8.250 nan 0.000 0.438 240 D N -0.553 119.708 120.400 -0.232 0.000 2.149 240 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 240 D C 1.480 177.382 176.300 -0.664 0.000 0.990 240 D CA 1.334 55.006 54.000 -0.547 0.000 0.839 240 D CB -0.010 40.230 40.800 -0.933 0.000 0.948 240 D HN 0.247 nan 8.370 nan 0.000 0.460 241 F N -1.948 117.945 119.950 -0.093 0.000 2.680 241 F HA 0.264 4.791 4.527 0.000 0.000 0.290 241 F C 0.760 176.249 175.800 -0.518 0.000 1.114 241 F CA -0.163 57.674 58.000 -0.272 0.000 1.333 241 F CB 0.330 39.172 39.000 -0.262 0.000 1.091 241 F HN -0.230 nan 8.300 nan 0.000 0.606 242 F N 1.354 121.317 119.950 0.021 0.000 2.679 242 F HA 0.357 4.884 4.527 -0.000 0.000 0.354 242 F C -1.757 174.015 175.800 -0.045 0.000 1.423 242 F CA -1.798 56.166 58.000 -0.061 0.000 1.141 242 F CB 0.239 39.181 39.000 -0.096 0.000 1.168 242 F HN -0.223 nan 8.300 nan 0.000 0.530 243 P HA -0.111 nan 4.420 nan 0.000 0.221 243 P C -0.083 177.246 177.300 0.048 0.000 1.150 243 P CA 0.908 64.027 63.100 0.033 0.000 0.800 243 P CB 0.218 31.909 31.700 -0.015 0.000 0.787 244 E N 0.337 120.570 120.200 0.055 0.000 2.414 244 E HA 0.214 4.564 4.350 -0.000 0.000 0.263 244 E C 1.368 178.017 176.600 0.081 0.000 1.000 244 E CA 0.910 57.348 56.400 0.063 0.000 0.914 244 E CB -0.483 29.262 29.700 0.074 0.000 0.948 244 E HN 0.206 nan 8.360 nan 0.000 0.444 245 D N 1.570 122.010 120.400 0.067 0.000 2.348 245 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 245 D C 1.494 177.843 176.300 0.082 0.000 0.970 245 D CA 1.179 55.218 54.000 0.066 0.000 0.889 245 D CB -0.547 nan 40.800 nan 0.000 0.912 245 D HN 0.525 nan 8.370 nan 0.000 0.524 246 T N -2.485 112.128 114.554 0.099 0.000 3.118 246 T HA 0.271 4.621 4.350 -0.000 0.000 0.260 246 T C 0.894 175.709 174.700 0.191 0.000 1.139 246 T CA 0.122 62.295 62.100 0.122 0.000 1.085 246 T CB 0.009 68.951 68.868 0.124 0.000 0.934 246 T HN 0.197 nan 8.240 nan 0.000 0.518 247 V N 2.362 122.390 119.914 0.191 0.000 2.407 247 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 247 V C 0.286 176.471 176.094 0.150 0.000 1.037 247 V CA -0.657 61.773 62.300 0.217 0.000 0.900 247 V CB 1.251 33.185 31.823 0.185 0.000 0.983 247 V HN 0.319 nan 8.190 nan 0.000 0.459 248 T N 6.545 121.207 114.554 0.180 0.000 2.799 248 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 248 T C -0.212 174.506 174.700 0.031 0.000 0.973 248 T CA -0.208 61.967 62.100 0.126 0.000 1.035 248 T CB 0.571 69.558 68.868 0.198 0.000 0.932 248 T HN 0.316 nan 8.240 nan 0.000 0.469 249 I N 4.552 125.124 120.570 0.004 0.000 2.377 249 I HA 0.564 4.734 4.170 -0.000 0.000 0.293 249 I C 0.341 176.448 176.117 -0.016 0.000 0.987 249 I CA -1.018 60.243 61.300 -0.063 0.000 1.185 249 I CB 1.051 39.008 38.000 -0.073 0.000 1.341 249 I HN 0.392 nan 8.210 nan 0.000 0.455 250 V N 2.135 122.010 119.914 -0.064 0.000 3.126 250 V HA 1.068 5.188 4.120 -0.000 0.000 0.314 250 V C -0.366 175.675 176.094 -0.087 0.000 1.138 250 V CA -0.715 61.572 62.300 -0.021 0.000 1.034 250 V CB 1.813 33.597 31.823 -0.066 0.000 1.075 250 V HN 0.952 nan 8.190 nan 0.000 0.442 251 A N 0.896 123.689 122.820 -0.045 0.000 2.527 251 A HA 0.883 5.203 4.320 -0.000 0.000 0.293 251 A C -0.597 176.897 177.584 -0.150 0.000 1.117 251 A CA -0.693 51.268 52.037 -0.127 0.000 0.723 251 A CB 1.809 20.795 19.000 -0.022 0.000 1.313 251 A HN 0.941 nan 8.150 nan 0.000 0.411 252 E N 1.321 121.402 120.200 -0.200 0.000 3.659 252 E HA 0.238 4.588 4.350 -0.000 0.000 0.217 252 E C -2.630 173.873 176.600 -0.162 0.000 1.141 252 E CA -1.567 54.736 56.400 -0.162 0.000 1.340 252 E CB 0.780 30.387 29.700 -0.154 0.000 1.295 252 E HN 0.435 nan 8.360 nan 0.000 0.434 253 P HA 0.082 nan 4.420 nan 0.000 0.280 253 P C 0.263 177.555 177.300 -0.013 0.000 1.244 253 P CA 0.105 63.117 63.100 -0.147 0.000 0.784 253 P CB 2.094 33.544 31.700 -0.418 0.000 0.913 254 G N 3.980 112.788 108.800 0.013 0.000 2.710 254 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 254 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 254 G C 1.295 176.265 174.900 0.116 0.000 1.345 254 G CA -0.145 44.948 45.100 -0.012 0.000 0.812 254 G HN 0.513 nan 8.290 nan 0.000 0.606 255 R N -0.466 120.057 120.500 0.039 0.000 2.152 255 R HA 0.099 4.439 4.340 -0.000 0.000 0.232 255 R C 2.163 178.454 176.300 -0.015 0.000 1.117 255 R CA 1.213 57.300 56.100 -0.022 0.000 0.981 255 R CB -0.807 29.458 30.300 -0.059 0.000 0.870 255 R HN 0.308 nan 8.270 nan 0.000 0.451 256 F N 1.369 121.230 119.950 -0.147 0.000 2.120 256 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 256 F C 1.317 176.976 175.800 -0.235 0.000 1.095 256 F CA 1.668 59.534 58.000 -0.224 0.000 1.249 256 F CB -0.016 38.751 39.000 -0.388 0.000 0.995 256 F HN -0.090 nan 8.300 nan 0.000 0.480 257 F N -0.417 119.696 119.950 0.271 0.000 2.374 257 F HA 0.220 4.747 4.527 -0.000 0.000 0.291 257 F C 2.382 178.180 175.800 -0.004 0.000 1.084 257 F CA 0.764 58.830 58.000 0.109 0.000 1.413 257 F CB -1.358 37.631 39.000 -0.019 0.000 1.099 257 F HN -0.011 nan 8.300 nan 0.000 0.534 258 A N -0.323 122.606 122.820 0.182 0.000 1.970 258 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 258 A C 2.126 179.741 177.584 0.051 0.000 1.170 258 A CA 1.238 53.327 52.037 0.087 0.000 0.645 258 A CB -0.732 18.303 19.000 0.060 0.000 0.816 258 A HN 0.380 nan 8.150 nan 0.000 0.447 259 E N -0.333 119.820 120.200 -0.079 0.000 2.049 259 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 259 E C 1.365 177.877 176.600 -0.145 0.000 1.007 259 E CA 1.612 57.884 56.400 -0.212 0.000 0.809 259 E CB -0.245 29.203 29.700 -0.421 0.000 0.749 259 E HN 0.744 nan 8.360 nan 0.000 0.450 260 H N -1.336 117.809 119.070 0.126 0.000 2.539 260 H HA -0.042 4.514 4.556 -0.000 0.000 0.267 260 H C 1.327 176.774 175.328 0.200 0.000 0.982 260 H CA 0.558 56.693 56.048 0.146 0.000 1.146 260 H CB -0.065 29.754 29.762 0.094 0.000 1.382 260 H HN 0.358 nan 8.280 nan 0.000 0.577 261 Y N 1.898 122.289 120.300 0.152 0.000 2.224 261 Y HA -0.090 4.460 4.550 -0.000 0.000 0.289 261 Y C 0.252 176.245 175.900 0.155 0.000 1.146 261 Y CA 0.369 58.549 58.100 0.133 0.000 1.182 261 Y CB 0.448 38.958 38.460 0.083 0.000 0.983 261 Y HN -0.093 nan 8.280 nan 0.000 0.524 262 S N -0.656 115.108 115.700 0.107 0.000 2.570 262 S HA 0.629 5.099 4.470 -0.000 0.000 0.286 262 S C -1.043 173.686 174.600 0.215 0.000 1.099 262 S CA -0.403 57.836 58.200 0.065 0.000 0.913 262 S CB 2.187 65.477 63.200 0.151 0.000 1.085 262 S HN 0.197 nan 8.310 nan 0.000 0.480 263 V N 0.235 120.254 119.914 0.175 0.000 2.769 263 V HA 0.849 4.969 4.120 -0.000 0.000 0.312 263 V C -1.045 175.116 176.094 0.112 0.000 1.058 263 V CA -0.955 61.476 62.300 0.219 0.000 0.952 263 V CB 1.458 33.368 31.823 0.146 0.000 1.019 263 V HN 0.681 nan 8.190 nan 0.000 0.445 264 L N 3.880 125.134 121.223 0.052 0.000 2.294 264 L HA 0.892 5.232 4.340 -0.000 0.000 0.283 264 L C 0.264 177.052 176.870 -0.136 0.000 1.015 264 L CA -0.498 54.174 54.840 -0.280 0.000 0.831 264 L CB 0.628 42.370 42.059 -0.527 0.000 1.217 264 L HN 1.132 nan 8.230 nan 0.000 0.420 265 A N 3.416 126.019 122.820 -0.362 0.000 2.301 265 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 265 A C -0.067 177.511 177.584 -0.010 0.000 1.185 265 A CA -0.181 51.672 52.037 -0.306 0.000 0.830 265 A CB 0.681 19.053 19.000 -1.046 0.000 1.112 265 A HN 0.731 nan 8.150 nan 0.000 0.508 266 T N 1.068 115.795 114.554 0.289 0.000 2.900 266 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 266 T C -1.050 173.732 174.700 0.137 0.000 1.142 266 T CA -0.477 61.797 62.100 0.290 0.000 1.007 266 T CB 1.432 70.438 68.868 0.231 0.000 1.156 266 T HN 0.796 nan 8.240 nan 0.000 0.490 267 Q N 2.514 122.126 119.800 -0.313 0.000 2.274 267 Q HA 0.612 4.952 4.340 -0.000 0.000 0.260 267 Q C -0.895 174.869 176.000 -0.394 0.000 0.974 267 Q CA -0.813 54.545 55.803 -0.742 0.000 0.876 267 Q CB 1.615 29.465 28.738 -1.480 0.000 1.297 267 Q HN 0.587 nan 8.270 nan 0.000 0.446 268 V N 6.116 125.725 119.914 -0.508 0.000 2.450 268 V HA -0.031 4.089 4.120 -0.000 0.000 0.281 268 V C 0.927 176.791 176.094 -0.383 0.000 1.019 268 V CA 0.499 62.404 62.300 -0.658 0.000 1.062 268 V CB -0.090 31.402 31.823 -0.551 0.000 0.979 268 V HN 0.760 nan 8.190 nan 0.000 0.477 269 I N 2.224 122.614 120.570 -0.300 0.000 4.035 269 I HA 0.657 4.827 4.170 -0.000 0.000 0.321 269 I C 0.865 176.920 176.117 -0.102 0.000 1.289 269 I CA 0.522 61.723 61.300 -0.165 0.000 1.236 269 I CB 0.191 38.117 38.000 -0.123 0.000 1.076 269 I HN 0.520 nan 8.210 nan 0.000 0.418 270 G N 0.541 109.304 108.800 -0.062 0.000 2.690 270 G HA2 0.657 4.617 3.960 -0.000 0.000 0.293 270 G HA3 0.657 4.617 3.960 -0.000 0.000 0.293 270 G C -1.903 173.053 174.900 0.094 0.000 1.399 270 G CA -0.784 44.300 45.100 -0.028 0.000 0.890 270 G HN 0.165 nan 8.290 nan 0.000 0.485 271 K N -0.322 120.107 120.400 0.049 0.000 2.551 271 K HA 0.705 5.025 4.320 -0.000 0.000 0.269 271 K C -1.484 175.102 176.600 -0.023 0.000 0.949 271 K CA -0.900 55.416 56.287 0.048 0.000 0.849 271 K CB 2.636 35.181 32.500 0.075 0.000 1.411 271 K HN 0.586 nan 8.250 nan 0.000 0.432 272 R N 2.531 122.981 120.500 -0.083 0.000 2.522 272 R HA 0.369 4.709 4.340 -0.000 0.000 0.273 272 R C -1.965 174.211 176.300 -0.207 0.000 1.133 272 R CA -0.611 55.430 56.100 -0.099 0.000 0.969 272 R CB 1.943 32.230 30.300 -0.022 0.000 1.235 272 R HN 0.297 nan 8.270 nan 0.000 0.433 273 V N 4.931 124.699 119.914 -0.242 0.000 2.409 273 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 273 V C -0.286 175.642 176.094 -0.275 0.000 1.020 273 V CA -0.684 61.371 62.300 -0.407 0.000 0.848 273 V CB 1.668 33.154 31.823 -0.562 0.000 0.990 273 V HN 0.656 nan 8.190 nan 0.000 0.430 274 R N 3.312 123.664 120.500 -0.247 0.000 2.502 274 R HA 0.361 4.701 4.340 -0.000 0.000 0.298 274 R C -1.002 175.225 176.300 -0.121 0.000 1.018 274 R CA -0.718 55.296 56.100 -0.143 0.000 0.899 274 R CB 1.516 31.764 30.300 -0.087 0.000 1.181 274 R HN 0.777 nan 8.270 nan 0.000 0.444 275 D N 2.134 122.477 120.400 -0.096 0.000 2.686 275 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 275 D C 0.934 177.205 176.300 -0.048 0.000 1.160 275 D CA 1.947 55.913 54.000 -0.057 0.000 0.645 275 D CB -0.760 40.022 40.800 -0.031 0.000 1.039 275 D HN 1.122 nan 8.370 nan 0.000 0.423 276 G N -1.340 107.408 108.800 -0.088 0.000 2.179 276 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 276 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 276 G C 0.111 175.042 174.900 0.052 0.000 0.977 276 G CA 0.397 45.496 45.100 -0.002 0.000 0.641 276 G HN 0.511 nan 8.290 nan 0.000 0.533 277 L N 0.942 122.124 121.223 -0.068 0.000 2.282 277 L HA 0.750 5.090 4.340 -0.000 0.000 0.288 277 L C -0.484 176.295 176.870 -0.152 0.000 1.033 277 L CA -1.641 53.202 54.840 0.004 0.000 0.807 277 L CB 0.729 42.783 42.059 -0.007 0.000 1.209 277 L HN 0.139 nan 8.230 nan 0.000 0.423 278 Y N 3.668 123.881 120.300 -0.145 0.000 2.369 278 Y HA 0.416 4.966 4.550 0.000 0.000 0.337 278 Y C -0.015 175.552 175.900 -0.556 0.000 0.961 278 Y CA -0.547 57.346 58.100 -0.344 0.000 1.186 278 Y CB 0.968 39.266 38.460 -0.269 0.000 1.139 278 Y HN 0.532 nan 8.280 nan 0.000 0.494 279 E N 3.676 123.606 120.200 -0.450 0.000 2.151 279 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 279 E C -1.490 174.888 176.600 -0.370 0.000 0.936 279 E CA -0.745 55.501 56.400 -0.256 0.000 0.777 279 E CB 1.349 31.102 29.700 0.088 0.000 1.108 279 E HN 0.483 nan 8.360 nan 0.000 0.401 280 Y N 1.434 121.768 120.300 0.057 0.000 2.485 280 Y HA 0.476 5.026 4.550 0.000 0.000 0.345 280 Y C -0.544 175.277 175.900 -0.130 0.000 0.998 280 Y CA -0.964 57.112 58.100 -0.040 0.000 1.059 280 Y CB 1.260 39.590 38.460 -0.217 0.000 1.234 280 Y HN 0.413 nan 8.280 nan 0.000 0.461 281 F N 2.140 122.040 119.950 -0.082 0.000 2.495 281 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 281 F C -0.853 174.739 175.800 -0.348 0.000 1.103 281 F CA -0.853 57.109 58.000 -0.064 0.000 0.949 281 F CB 1.222 40.185 39.000 -0.061 0.000 1.142 281 F HN 0.266 nan 8.300 nan 0.000 0.457 282 F N 0.979 120.949 119.950 0.033 0.000 2.523 282 F HA 0.279 4.806 4.527 -0.000 0.000 0.329 282 F C 0.813 176.555 175.800 -0.095 0.000 1.061 282 F CA -1.099 56.860 58.000 -0.069 0.000 0.967 282 F CB 1.131 40.052 39.000 -0.131 0.000 1.218 282 F HN 0.433 nan 8.300 nan 0.000 0.480 283 N N 0.559 119.304 118.700 0.075 0.000 2.509 283 N HA 0.049 4.789 4.740 -0.000 0.000 0.239 283 N C -0.562 174.997 175.510 0.082 0.000 1.215 283 N CA 0.273 53.327 53.050 0.006 0.000 0.882 283 N CB -0.304 38.195 38.487 0.020 0.000 1.189 283 N HN 0.483 nan 8.380 nan 0.000 0.490 284 E N -0.608 119.653 120.200 0.101 0.000 2.446 284 E HA 0.549 4.899 4.350 -0.000 0.000 0.276 284 E C -1.047 175.618 176.600 0.109 0.000 0.969 284 E CA -0.525 55.973 56.400 0.164 0.000 0.800 284 E CB 2.304 32.160 29.700 0.260 0.000 1.341 284 E HN 0.317 nan 8.360 nan 0.000 0.460 285 S N -2.007 113.833 115.700 0.233 0.000 2.636 285 S HA 0.231 4.701 4.470 -0.000 0.000 0.268 285 S C 0.677 175.444 174.600 0.280 0.000 1.159 285 S CA 0.110 58.425 58.200 0.192 0.000 0.815 285 S CB 0.774 64.133 63.200 0.266 0.000 1.130 285 S HN 0.460 nan 8.310 nan 0.000 0.471 286 T N -1.391 113.248 114.554 0.142 0.000 3.007 286 T HA -0.015 4.335 4.350 -0.000 0.000 0.270 286 T C 0.962 175.670 174.700 0.012 0.000 1.107 286 T CA 1.127 63.261 62.100 0.058 0.000 1.118 286 T CB -0.792 67.990 68.868 -0.143 0.000 0.889 286 T HN 0.639 nan 8.240 nan 0.000 0.506 287 Y N 1.343 121.821 120.300 0.297 0.000 2.466 287 Y HA 0.486 5.036 4.550 -0.000 0.000 0.272 287 Y C 2.133 178.227 175.900 0.323 0.000 1.169 287 Y CA -0.553 57.741 58.100 0.323 0.000 1.285 287 Y CB -0.155 38.559 38.460 0.423 0.000 1.078 287 Y HN 0.393 nan 8.280 nan 0.000 0.523 288 G N -0.925 108.132 108.800 0.428 0.000 2.968 288 G HA2 0.256 4.216 3.960 -0.000 0.000 0.206 288 G HA3 0.256 4.216 3.960 -0.000 0.000 0.206 288 G C 1.512 176.597 174.900 0.309 0.000 2.051 288 G CA 0.266 45.598 45.100 0.387 0.000 0.773 288 G HN 0.206 nan 8.290 nan 0.000 0.741 289 G N -0.637 108.321 108.800 0.263 0.000 3.042 289 G HA2 0.246 4.206 3.960 -0.000 0.000 0.212 289 G HA3 0.246 4.206 3.960 -0.000 0.000 0.212 289 G C 0.315 175.223 174.900 0.014 0.000 1.166 289 G CA -0.158 45.012 45.100 0.116 0.000 0.767 289 G HN 0.251 nan 8.290 nan 0.000 0.546 290 F N 1.526 121.623 119.950 0.245 0.000 2.837 290 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 290 F C 2.201 178.103 175.800 0.169 0.000 1.161 290 F CA -0.086 58.059 58.000 0.243 0.000 1.353 290 F CB 0.687 39.685 39.000 -0.002 0.000 0.951 290 F HN 0.139 nan 8.300 nan 0.000 0.508 291 S N -0.862 114.995 115.700 0.263 0.000 2.442 291 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 291 S C 1.848 176.615 174.600 0.278 0.000 1.007 291 S CA 1.190 59.552 58.200 0.269 0.000 0.965 291 S CB -0.304 63.099 63.200 0.340 0.000 0.773 291 S HN 0.354 nan 8.310 nan 0.000 0.504 292 N N 1.648 120.469 118.700 0.202 0.000 2.364 292 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 292 N C 1.569 177.171 175.510 0.153 0.000 1.022 292 N CA 1.019 54.154 53.050 0.142 0.000 0.883 292 N CB -0.669 37.802 38.487 -0.026 0.000 0.965 292 N HN 0.384 nan 8.380 nan 0.000 0.438 293 V N 1.253 121.283 119.914 0.193 0.000 2.407 293 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 293 V C 2.139 178.234 176.094 0.002 0.000 1.055 293 V CA 1.098 63.471 62.300 0.122 0.000 1.049 293 V CB -0.236 31.656 31.823 0.114 0.000 0.662 293 V HN 0.209 nan 8.190 nan 0.000 0.455 294 I N -1.048 119.463 120.570 -0.099 0.000 2.296 294 I HA -0.047 4.123 4.170 -0.000 0.000 0.242 294 I C 2.209 178.094 176.117 -0.386 0.000 1.087 294 I CA 1.843 62.927 61.300 -0.361 0.000 1.393 294 I CB -1.120 36.444 38.000 -0.727 0.000 1.093 294 I HN 0.256 nan 8.210 nan 0.000 0.421 295 F N 0.880 120.826 119.950 -0.006 0.000 2.698 295 F HA 0.096 4.623 4.527 -0.000 0.000 0.295 295 F C 1.890 177.668 175.800 -0.037 0.000 1.124 295 F CA 0.467 58.449 58.000 -0.030 0.000 1.426 295 F CB -0.100 38.869 39.000 -0.050 0.000 1.120 295 F HN 0.128 nan 8.300 nan 0.000 0.583 296 E N -0.334 119.937 120.200 0.119 0.000 2.630 296 E HA 0.095 4.445 4.350 -0.000 0.000 0.218 296 E C -0.030 176.608 176.600 0.063 0.000 0.977 296 E CA -0.060 56.385 56.400 0.074 0.000 1.038 296 E CB 0.314 30.049 29.700 0.058 0.000 1.051 296 E HN 0.139 nan 8.360 nan 0.000 0.487 297 K N 1.204 121.632 120.400 0.047 0.000 3.035 297 K HA -0.160 4.160 4.320 -0.000 0.000 0.262 297 K C -0.081 176.563 176.600 0.074 0.000 1.024 297 K CA 0.528 56.840 56.287 0.040 0.000 0.748 297 K CB -1.578 30.937 32.500 0.026 0.000 1.247 297 K HN 0.064 nan 8.250 nan 0.000 0.482 298 S N 0.457 116.225 115.700 0.112 0.000 2.549 298 S HA 0.291 4.761 4.470 -0.000 0.000 0.279 298 S C 0.261 174.961 174.600 0.166 0.000 1.321 298 S CA -0.593 57.710 58.200 0.171 0.000 1.054 298 S CB 0.891 64.250 63.200 0.265 0.000 0.899 298 S HN 0.194 nan 8.310 nan 0.000 0.497 299 V N 7.980 127.988 119.914 0.157 0.000 2.266 299 V HA 0.380 4.500 4.120 -0.000 0.000 0.266 299 V C -2.075 174.108 176.094 0.149 0.000 1.036 299 V CA -1.264 61.109 62.300 0.123 0.000 0.828 299 V CB 0.602 32.474 31.823 0.082 0.000 1.081 299 V HN 0.807 nan 8.190 nan 0.000 0.449 300 P HA 0.455 nan 4.420 nan 0.000 0.288 300 P C -0.409 177.016 177.300 0.207 0.000 1.267 300 P CA -0.146 63.104 63.100 0.251 0.000 0.815 300 P CB 1.566 33.420 31.700 0.256 0.000 0.989 301 T N 4.485 119.110 114.554 0.118 0.000 2.771 301 T HA 0.422 4.772 4.350 -0.000 0.000 0.281 301 T C -2.216 172.282 174.700 -0.336 0.000 0.982 301 T CA -1.249 60.816 62.100 -0.058 0.000 0.978 301 T CB 0.954 69.788 68.868 -0.055 0.000 0.930 301 T HN 0.390 nan 8.240 nan 0.000 0.447 302 P HA 0.215 nan 4.420 nan 0.000 0.276 302 P C -0.871 175.983 177.300 -0.742 0.000 1.244 302 P CA -0.688 61.675 63.100 -1.227 0.000 0.801 302 P CB 0.802 31.703 31.700 -1.333 0.000 1.006 303 Q N 1.252 120.533 119.800 -0.866 0.000 2.290 303 Q HA 0.345 4.685 4.340 -0.000 0.000 0.259 303 Q C -0.264 175.414 176.000 -0.537 0.000 0.941 303 Q CA -0.941 54.429 55.803 -0.722 0.000 0.912 303 Q CB 1.297 29.338 28.738 -1.162 0.000 1.244 303 Q HN 0.391 nan 8.270 nan 0.000 0.441 304 L N 2.789 123.824 121.223 -0.313 0.000 2.416 304 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 304 L C 1.399 178.240 176.870 -0.049 0.000 1.161 304 L CA 0.579 55.316 54.840 -0.171 0.000 0.845 304 L CB 0.335 42.302 42.059 -0.155 0.000 1.119 304 L HN 0.644 nan 8.230 nan 0.000 0.464 305 L N 1.974 123.226 121.223 0.049 0.000 2.249 305 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 305 L C 1.244 178.162 176.870 0.080 0.000 1.090 305 L CA 0.177 55.090 54.840 0.121 0.000 0.802 305 L CB -0.154 42.020 42.059 0.191 0.000 0.947 305 L HN 0.555 nan 8.230 nan 0.000 0.453 306 R N 1.346 121.884 120.500 0.063 0.000 2.449 306 R HA -0.030 4.310 4.340 -0.000 0.000 0.296 306 R C -0.362 175.953 176.300 0.025 0.000 1.047 306 R CA -0.263 55.866 56.100 0.048 0.000 1.018 306 R CB 0.308 30.637 30.300 0.049 0.000 0.962 306 R HN -0.075 nan 8.270 nan 0.000 0.428 307 D N 3.504 123.921 120.400 0.028 0.000 2.389 307 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 307 D C -0.657 175.654 176.300 0.018 0.000 1.128 307 D CA -0.101 53.912 54.000 0.021 0.000 0.884 307 D CB 1.240 42.053 40.800 0.023 0.000 1.194 307 D HN 0.310 nan 8.370 nan 0.000 0.441 308 V N 1.099 121.023 119.914 0.017 0.000 2.914 308 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 308 V C -2.557 173.555 176.094 0.031 0.000 1.084 308 V CA -1.911 60.402 62.300 0.022 0.000 0.963 308 V CB 1.272 33.104 31.823 0.015 0.000 1.025 308 V HN 0.439 nan 8.190 nan 0.000 0.432 309 P HA 0.290 nan 4.420 nan 0.000 0.272 309 P C 0.174 177.496 177.300 0.037 0.000 1.230 309 P CA -0.154 62.964 63.100 0.029 0.000 0.788 309 P CB 0.489 32.205 31.700 0.026 0.000 0.949 310 D N 0.622 121.037 120.400 0.025 0.000 2.218 310 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 310 D C 0.756 177.064 176.300 0.013 0.000 0.976 310 D CA 1.320 55.331 54.000 0.019 0.000 0.853 310 D CB -0.165 40.638 40.800 0.004 0.000 0.939 310 D HN 0.570 nan 8.370 nan 0.000 0.481 311 D N 0.629 121.039 120.400 0.016 0.000 2.358 311 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 311 D C 0.372 176.693 176.300 0.035 0.000 1.123 311 D CA -0.228 53.778 54.000 0.010 0.000 0.833 311 D CB -0.407 40.396 40.800 0.005 0.000 0.946 311 D HN -0.029 nan 8.370 nan 0.000 0.505 312 E N 1.783 122.024 120.200 0.068 0.000 2.529 312 E HA -0.090 4.260 4.350 -0.000 0.000 0.259 312 E C -0.087 176.605 176.600 0.153 0.000 0.966 312 E CA -0.048 56.411 56.400 0.099 0.000 0.937 312 E CB 0.417 30.186 29.700 0.116 0.000 0.923 312 E HN 0.211 nan 8.360 nan 0.000 0.468 313 E N 3.662 123.926 120.200 0.107 0.000 2.376 313 E HA -0.035 4.315 4.350 -0.000 0.000 0.266 313 E C -0.896 175.830 176.600 0.210 0.000 1.009 313 E CA -0.256 56.214 56.400 0.117 0.000 0.902 313 E CB 0.334 30.061 29.700 0.045 0.000 0.972 313 E HN 0.439 nan 8.360 nan 0.000 0.439 314 Y N 2.719 122.974 120.300 -0.075 0.000 2.308 314 Y HA 0.263 4.813 4.550 -0.000 0.000 0.329 314 Y C 0.367 176.199 175.900 -0.113 0.000 1.111 314 Y CA -0.867 57.176 58.100 -0.096 0.000 1.179 314 Y CB 1.424 39.842 38.460 -0.072 0.000 1.201 314 Y HN 0.297 nan 8.280 nan 0.000 0.483 315 V N 1.175 121.035 119.914 -0.089 0.000 2.864 315 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 315 V C -2.904 173.155 176.094 -0.058 0.000 1.073 315 V CA -3.342 58.864 62.300 -0.156 0.000 0.956 315 V CB 1.929 33.389 31.823 -0.604 0.000 1.023 315 V HN 0.513 nan 8.190 nan 0.000 0.435 316 P HA 0.384 nan 4.420 nan 0.000 0.276 316 P C -0.523 176.847 177.300 0.116 0.000 1.253 316 P CA 0.349 63.497 63.100 0.079 0.000 0.766 316 P CB 0.789 32.544 31.700 0.092 0.000 0.845 317 S N 1.608 117.358 115.700 0.083 0.000 2.536 317 S HA 0.615 5.085 4.470 -0.000 0.000 0.298 317 S C -0.467 174.154 174.600 0.034 0.000 1.083 317 S CA -0.710 57.569 58.200 0.131 0.000 0.995 317 S CB 1.536 64.874 63.200 0.228 0.000 1.058 317 S HN 0.138 nan 8.310 nan 0.000 0.488 318 V N 2.978 122.874 119.914 -0.030 0.000 2.487 318 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 318 V C -0.868 175.065 176.094 -0.269 0.000 1.028 318 V CA -0.661 61.492 62.300 -0.245 0.000 0.860 318 V CB 1.295 32.880 31.823 -0.396 0.000 0.991 318 V HN 0.725 nan 8.190 nan 0.000 0.427 319 L N 5.390 126.418 121.223 -0.326 0.000 2.277 319 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 319 L C -1.043 175.575 176.870 -0.420 0.000 1.028 319 L CA -0.450 54.295 54.840 -0.158 0.000 0.835 319 L CB 0.523 42.484 42.059 -0.162 0.000 1.215 319 L HN 0.511 nan 8.230 nan 0.000 0.425 320 Y N 1.109 121.250 120.300 -0.265 0.000 2.387 320 Y HA 0.569 5.119 4.550 0.000 0.000 0.330 320 Y C 1.041 176.777 175.900 -0.272 0.000 1.133 320 Y CA -0.373 57.436 58.100 -0.485 0.000 1.152 320 Y CB 1.865 39.600 38.460 -1.208 0.000 1.215 320 Y HN 0.567 nan 8.280 nan 0.000 0.466 321 G N -0.027 108.769 108.800 -0.007 0.000 2.572 321 G HA2 0.263 4.223 3.960 -0.000 0.000 0.261 321 G HA3 0.263 4.223 3.960 -0.000 0.000 0.261 321 G C 0.690 175.666 174.900 0.126 0.000 1.197 321 G CA -0.334 44.788 45.100 0.036 0.000 0.870 321 G HN 1.070 nan 8.290 nan 0.000 0.548 322 C N -0.194 119.127 119.300 0.035 0.000 2.500 322 C HA 0.201 4.661 4.460 -0.000 0.000 0.273 322 C C 1.741 176.698 174.990 -0.056 0.000 1.428 322 C CA 0.230 59.174 59.018 -0.124 0.000 1.766 322 C CB -2.038 25.299 27.740 -0.671 0.000 1.817 322 C HN 0.842 nan 8.230 nan 0.000 0.543 323 T N -1.013 113.627 114.554 0.143 0.000 2.788 323 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 323 T C 1.281 176.094 174.700 0.187 0.000 1.007 323 T CA 0.226 62.470 62.100 0.239 0.000 1.005 323 T CB 0.714 69.755 68.868 0.289 0.000 1.012 323 T HN 0.823 nan 8.240 nan 0.000 0.530 324 C N -0.597 118.757 119.300 0.089 0.000 2.437 324 C HA 0.101 4.561 4.460 -0.000 0.000 0.283 324 C C 0.892 175.960 174.990 0.131 0.000 1.424 324 C CA -0.161 58.899 59.018 0.069 0.000 1.782 324 C CB -1.451 26.281 27.740 -0.013 0.000 1.833 324 C HN 0.854 nan 8.230 nan 0.000 0.532 325 D N 0.818 121.354 120.400 0.226 0.000 2.264 325 D HA 0.355 4.995 4.640 -0.000 0.000 0.250 325 D C 1.323 177.764 176.300 0.236 0.000 1.113 325 D CA 0.680 54.853 54.000 0.289 0.000 0.871 325 D CB 1.602 42.712 40.800 0.517 0.000 1.167 325 D HN 0.315 nan 8.370 nan 0.000 0.447 326 G N 2.327 111.234 108.800 0.179 0.000 2.534 326 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 326 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 326 G C 1.419 176.419 174.900 0.165 0.000 1.128 326 G CA 0.155 45.343 45.100 0.147 0.000 0.784 326 G HN 0.456 nan 8.290 nan 0.000 0.542 327 V N 0.667 120.686 119.914 0.176 0.000 2.809 327 V HA 0.010 4.130 4.120 -0.000 0.000 0.256 327 V C 0.922 177.069 176.094 0.088 0.000 1.080 327 V CA 1.223 63.602 62.300 0.131 0.000 1.102 327 V CB -0.048 31.841 31.823 0.109 0.000 0.705 327 V HN 0.341 nan 8.190 nan 0.000 0.475 328 D N 0.808 121.295 120.400 0.145 0.000 2.508 328 D HA 0.166 4.806 4.640 -0.000 0.000 0.224 328 D C -0.614 175.720 176.300 0.056 0.000 1.171 328 D CA 0.275 54.336 54.000 0.101 0.000 1.006 328 D CB 0.049 41.014 40.800 0.274 0.000 1.073 328 D HN 0.169 nan 8.370 nan 0.000 0.513 329 V N 5.309 125.181 119.914 -0.069 0.000 2.443 329 V HA 0.233 4.353 4.120 -0.000 0.000 0.293 329 V C 1.504 177.414 176.094 -0.307 0.000 1.021 329 V CA -0.670 61.469 62.300 -0.267 0.000 0.848 329 V CB 1.538 32.995 31.823 -0.611 0.000 0.998 329 V HN 0.366 nan 8.190 nan 0.000 0.424 330 I N 2.527 122.870 120.570 -0.379 0.000 2.286 330 I HA 0.022 4.192 4.170 -0.000 0.000 0.245 330 I C 0.934 176.858 176.117 -0.322 0.000 1.104 330 I CA 1.264 62.295 61.300 -0.449 0.000 1.397 330 I CB 0.235 37.735 38.000 -0.833 0.000 1.072 330 I HN 0.624 nan 8.210 nan 0.000 0.417 331 N N -0.735 117.764 118.700 -0.335 0.000 2.519 331 N HA 0.118 4.858 4.740 -0.000 0.000 0.291 331 N C 0.107 175.466 175.510 -0.251 0.000 1.107 331 N CA -0.326 52.609 53.050 -0.191 0.000 0.904 331 N CB 0.872 39.284 38.487 -0.125 0.000 1.500 331 N HN 0.018 nan 8.380 nan 0.000 0.510 332 H N 1.277 120.248 119.070 -0.165 0.000 2.421 332 H HA 0.182 4.738 4.556 -0.000 0.000 0.298 332 H C -0.127 175.120 175.328 -0.135 0.000 1.087 332 H CA 1.298 57.243 56.048 -0.171 0.000 1.330 332 H CB 0.347 30.048 29.762 -0.101 0.000 1.388 332 H HN 0.423 nan 8.280 nan 0.000 0.526 333 N N -0.135 118.580 118.700 0.025 0.000 2.542 333 N HA 0.304 5.044 4.740 -0.000 0.000 0.288 333 N C -1.815 173.700 175.510 0.008 0.000 1.115 333 N CA -0.189 52.868 53.050 0.012 0.000 0.924 333 N CB 3.111 41.616 38.487 0.030 0.000 1.526 333 N HN -0.051 nan 8.380 nan 0.000 0.515 334 V N 0.963 120.880 119.914 0.004 0.000 2.851 334 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 334 V C -1.039 175.064 176.094 0.016 0.000 1.129 334 V CA -0.575 61.729 62.300 0.006 0.000 0.932 334 V CB 1.862 33.673 31.823 -0.020 0.000 1.024 334 V HN 0.735 nan 8.190 nan 0.000 0.426 335 A N 7.375 130.223 122.820 0.047 0.000 2.354 335 A HA 0.815 5.135 4.320 -0.000 0.000 0.281 335 A C -0.756 176.839 177.584 0.019 0.000 1.174 335 A CA -0.063 52.031 52.037 0.095 0.000 0.828 335 A CB -0.088 19.029 19.000 0.194 0.000 1.099 335 A HN 0.924 nan 8.150 nan 0.000 0.516 336 L N 2.907 124.000 121.223 -0.216 0.000 2.409 336 L HA 0.461 4.801 4.340 -0.000 0.000 0.255 336 L C -2.575 173.820 176.870 -0.791 0.000 1.027 336 L CA -2.449 52.014 54.840 -0.628 0.000 0.834 336 L CB 2.746 44.577 42.059 -0.380 0.000 1.426 336 L HN 0.359 nan 8.230 nan 0.000 0.411 337 P HA -0.013 nan 4.420 nan 0.000 0.267 337 P C -0.850 176.206 177.300 -0.405 0.000 1.200 337 P CA -0.149 62.620 63.100 -0.552 0.000 0.772 337 P CB 0.431 31.881 31.700 -0.416 0.000 0.855 338 E N 2.246 122.245 120.200 -0.336 0.000 2.465 338 E HA 0.034 4.384 4.350 -0.000 0.000 0.260 338 E C -0.670 175.681 176.600 -0.415 0.000 0.980 338 E CA -0.009 56.184 56.400 -0.345 0.000 0.927 338 E CB 0.038 29.566 29.700 -0.287 0.000 0.934 338 E HN 0.291 nan 8.360 nan 0.000 0.459 339 L N 3.950 124.899 121.223 -0.456 0.000 2.358 339 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 339 L C -0.334 176.168 176.870 -0.615 0.000 1.032 339 L CA -0.910 53.563 54.840 -0.611 0.000 0.805 339 L CB 1.274 42.755 42.059 -0.963 0.000 1.253 339 L HN 0.651 nan 8.230 nan 0.000 0.452 340 H N -0.434 118.588 119.070 -0.080 0.000 2.821 340 H HA 0.450 5.006 4.556 -0.000 0.000 0.373 340 H C -0.657 174.632 175.328 -0.064 0.000 1.165 340 H CA -0.772 55.272 56.048 -0.007 0.000 1.154 340 H CB 1.838 31.598 29.762 -0.003 0.000 1.765 340 H HN 0.367 nan 8.280 nan 0.000 0.549 341 I N 2.088 122.708 120.570 0.084 0.000 2.821 341 I HA 0.014 4.184 4.170 -0.000 0.000 0.294 341 I C 1.238 177.334 176.117 -0.036 0.000 1.210 341 I CA 1.670 62.958 61.300 -0.020 0.000 1.430 341 I CB 0.027 38.022 38.000 -0.008 0.000 1.356 341 I HN 1.096 nan 8.210 nan 0.000 0.563 342 G N 3.979 112.703 108.800 -0.127 0.000 2.238 342 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 342 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 342 G C 0.108 174.921 174.900 -0.144 0.000 0.996 342 G CA -0.513 44.513 45.100 -0.124 0.000 0.632 342 G HN 0.564 nan 8.290 nan 0.000 0.503 343 D N 0.240 120.570 120.400 -0.117 0.000 2.455 343 D HA 0.340 4.980 4.640 -0.000 0.000 0.241 343 D C -0.001 176.215 176.300 -0.141 0.000 1.138 343 D CA 0.374 54.340 54.000 -0.056 0.000 0.877 343 D CB 0.412 41.165 40.800 -0.079 0.000 1.187 343 D HN 0.305 nan 8.370 nan 0.000 0.451 344 W N 1.804 123.125 121.300 0.035 0.000 2.496 344 W HA 0.410 5.070 4.660 0.000 0.000 0.327 344 W C 0.118 176.650 176.519 0.020 0.000 1.086 344 W CA -0.610 56.772 57.345 0.061 0.000 1.222 344 W CB 1.185 30.703 29.460 0.097 0.000 1.304 344 W HN 0.079 nan 8.180 nan 0.000 0.547 345 V N 1.100 121.162 119.914 0.247 0.000 3.126 345 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 345 V C -1.388 174.731 176.094 0.042 0.000 1.138 345 V CA -1.444 60.862 62.300 0.011 0.000 1.034 345 V CB 1.725 33.422 31.823 -0.209 0.000 1.075 345 V HN 0.557 nan 8.190 nan 0.000 0.442 346 Y N -0.592 119.558 120.300 -0.249 0.000 2.553 346 Y HA 0.849 5.399 4.550 -0.000 0.000 0.347 346 Y C -1.647 173.990 175.900 -0.439 0.000 1.019 346 Y CA -1.976 55.983 58.100 -0.235 0.000 1.032 346 Y CB 1.837 40.212 38.460 -0.140 0.000 1.284 346 Y HN 0.526 nan 8.280 nan 0.000 0.466 347 F N 3.498 123.394 119.950 -0.090 0.000 2.388 347 F HA 0.579 5.106 4.527 -0.000 0.000 0.358 347 F C -2.319 173.547 175.800 0.110 0.000 1.122 347 F CA -2.342 55.543 58.000 -0.191 0.000 1.056 347 F CB 1.532 40.174 39.000 -0.595 0.000 1.155 347 F HN 0.290 nan 8.300 nan 0.000 0.461 348 P HA 0.108 nan 4.420 nan 0.000 0.272 348 P C -0.156 177.425 177.300 0.468 0.000 1.230 348 P CA -0.162 63.169 63.100 0.385 0.000 0.788 348 P CB 0.677 32.543 31.700 0.278 0.000 0.949 349 S N -1.098 114.853 115.700 0.418 0.000 3.628 349 S HA -0.160 4.310 4.470 -0.000 0.000 0.373 349 S C -0.350 174.466 174.600 0.360 0.000 0.968 349 S CA 0.416 58.837 58.200 0.369 0.000 1.215 349 S CB -1.883 61.542 63.200 0.375 0.000 0.912 349 S HN 0.644 nan 8.310 nan 0.000 0.495 350 W N 0.461 121.839 121.300 0.130 0.000 2.159 350 W HA 0.457 5.117 4.660 -0.000 0.000 0.375 350 W C 0.817 177.408 176.519 0.120 0.000 0.794 350 W CA 0.012 57.411 57.345 0.090 0.000 2.716 350 W CB 0.514 30.005 29.460 0.050 0.000 1.583 350 W HN 0.533 nan 8.180 nan 0.000 0.702 351 G N 0.132 108.946 108.800 0.023 0.000 3.062 351 G HA2 0.298 4.258 3.960 -0.000 0.000 0.228 351 G HA3 0.298 4.258 3.960 -0.000 0.000 0.228 351 G C 0.121 174.954 174.900 -0.112 0.000 1.094 351 G CA 0.088 45.208 45.100 0.034 0.000 0.782 351 G HN 0.145 nan 8.290 nan 0.000 0.541 352 A N 0.181 122.865 122.820 -0.227 0.000 2.258 352 A HA 0.621 4.941 4.320 -0.000 0.000 0.316 352 A C -0.214 177.203 177.584 -0.279 0.000 1.279 352 A CA -0.757 51.097 52.037 -0.304 0.000 0.876 352 A CB -0.054 18.827 19.000 -0.199 0.000 1.170 352 A HN 0.695 nan 8.150 nan 0.000 0.520 353 Y N 1.264 121.472 120.300 -0.153 0.000 3.234 353 Y HA -0.316 4.234 4.550 -0.000 0.000 0.207 353 Y C 1.526 177.310 175.900 -0.194 0.000 1.316 353 Y CA 1.194 59.205 58.100 -0.148 0.000 1.309 353 Y CB -2.470 35.911 38.460 -0.132 0.000 1.408 353 Y HN 0.949 nan 8.280 nan 0.000 0.544 354 T N -4.523 109.945 114.554 -0.143 0.000 3.518 354 T HA 0.013 4.363 4.350 -0.000 0.000 0.211 354 T C 1.717 176.391 174.700 -0.043 0.000 0.940 354 T CA 0.270 62.283 62.100 -0.144 0.000 1.307 354 T CB -0.390 68.311 68.868 -0.279 0.000 1.392 354 T HN 0.309 nan 8.240 nan 0.000 0.382 355 N N 2.881 121.469 118.700 -0.187 0.000 2.223 355 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 355 N C 2.067 177.549 175.510 -0.047 0.000 1.016 355 N CA 1.709 54.581 53.050 -0.295 0.000 0.863 355 N CB -0.894 37.111 38.487 -0.802 0.000 0.983 355 N HN 0.575 nan 8.380 nan 0.000 0.429 356 V N -1.582 118.310 119.914 -0.037 0.000 2.759 356 V HA -0.005 4.115 4.120 -0.000 0.000 0.256 356 V C 1.900 178.038 176.094 0.073 0.000 1.080 356 V CA 1.126 63.443 62.300 0.027 0.000 1.101 356 V CB -0.838 30.985 31.823 -0.000 0.000 0.698 356 V HN 0.134 nan 8.190 nan 0.000 0.477 357 L N 0.507 121.782 121.223 0.087 0.000 2.769 357 L HA 0.276 4.616 4.340 -0.000 0.000 0.240 357 L C 0.802 177.777 176.870 0.176 0.000 1.163 357 L CA -0.115 54.792 54.840 0.112 0.000 0.962 357 L CB 0.033 42.151 42.059 0.099 0.000 1.258 357 L HN 0.203 nan 8.230 nan 0.000 0.513 358 T N 0.634 115.310 114.554 0.205 0.000 2.934 358 T HA 0.150 4.500 4.350 -0.000 0.000 0.306 358 T C 0.635 175.495 174.700 0.267 0.000 1.042 358 T CA 0.309 62.578 62.100 0.282 0.000 1.145 358 T CB 0.577 69.672 68.868 0.379 0.000 0.982 358 T HN 0.361 nan 8.240 nan 0.000 0.544 359 T N -1.423 113.320 114.554 0.315 0.000 2.940 359 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 359 T C 0.833 175.714 174.700 0.301 0.000 1.045 359 T CA -0.641 61.632 62.100 0.288 0.000 1.018 359 T CB 1.649 70.707 68.868 0.317 0.000 1.151 359 T HN 0.409 nan 8.240 nan 0.000 0.529 360 S N 0.441 116.289 115.700 0.246 0.000 2.583 360 S HA 0.271 4.741 4.470 -0.000 0.000 0.239 360 S C 0.043 174.776 174.600 0.222 0.000 0.966 360 S CA -0.806 57.523 58.200 0.214 0.000 0.973 360 S CB -0.882 62.400 63.200 0.138 0.000 0.794 360 S HN 0.612 nan 8.310 nan 0.000 0.463 361 F N 3.503 123.502 119.950 0.082 0.000 2.608 361 F HA 0.210 4.737 4.527 -0.000 0.000 0.380 361 F C 0.860 176.669 175.800 0.016 0.000 1.083 361 F CA 0.093 58.084 58.000 -0.014 0.000 1.266 361 F CB -0.565 38.333 39.000 -0.170 0.000 1.076 361 F HN 0.333 nan 8.300 nan 0.000 0.574 362 N N 2.470 120.861 118.700 -0.516 0.000 2.936 362 N HA -0.197 4.543 4.740 -0.000 0.000 0.236 362 N C 0.785 175.949 175.510 -0.576 0.000 0.930 362 N CA 1.716 54.423 53.050 -0.571 0.000 0.966 362 N CB -1.529 36.670 38.487 -0.480 0.000 1.090 362 N HN 1.327 nan 8.380 nan 0.000 0.592 363 G N -2.789 105.806 108.800 -0.342 0.000 2.157 363 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 363 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 363 G C 0.215 174.922 174.900 -0.322 0.000 0.982 363 G CA 0.378 45.282 45.100 -0.327 0.000 0.650 363 G HN 0.337 nan 8.290 nan 0.000 0.527 364 F N -0.508 119.481 119.950 0.065 0.000 2.363 364 F HA 0.648 5.175 4.527 -0.000 0.000 0.332 364 F C 1.942 177.848 175.800 0.177 0.000 1.039 364 F CA 0.329 58.401 58.000 0.120 0.000 1.127 364 F CB 0.070 39.149 39.000 0.131 0.000 1.701 364 F HN 0.778 nan 8.300 nan 0.000 0.532 365 G N -0.492 108.590 108.800 0.470 0.000 2.176 365 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 365 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 365 G C -0.029 175.112 174.900 0.403 0.000 0.986 365 G CA -0.237 45.112 45.100 0.415 0.000 0.643 365 G HN 0.493 nan 8.290 nan 0.000 0.522 366 E N -0.152 120.244 120.200 0.326 0.000 2.366 366 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 366 E C -0.066 176.737 176.600 0.339 0.000 1.051 366 E CA -0.125 56.404 56.400 0.215 0.000 0.884 366 E CB 0.601 30.392 29.700 0.152 0.000 1.006 366 E HN 0.686 nan 8.360 nan 0.000 0.417 367 Y N -1.144 119.296 120.300 0.234 0.000 2.638 367 Y HA 0.461 5.011 4.550 -0.000 0.000 0.335 367 Y C -1.092 174.937 175.900 0.215 0.000 1.155 367 Y CA -1.385 56.877 58.100 0.270 0.000 1.046 367 Y CB 1.125 39.799 38.460 0.357 0.000 1.303 367 Y HN 0.211 nan 8.280 nan 0.000 0.460 368 D N 0.723 121.360 120.400 0.395 0.000 2.326 368 D HA 0.645 5.285 4.640 -0.000 0.000 0.248 368 D C -1.109 175.322 176.300 0.219 0.000 1.001 368 D CA -0.439 53.640 54.000 0.133 0.000 0.961 368 D CB 2.689 43.453 40.800 -0.059 0.000 1.183 368 D HN 0.444 nan 8.370 nan 0.000 0.502 369 V N 1.557 121.384 119.914 -0.145 0.000 2.577 369 V HA 0.303 4.423 4.120 -0.000 0.000 0.303 369 V C -1.238 174.465 176.094 -0.652 0.000 1.042 369 V CA -0.761 61.415 62.300 -0.207 0.000 0.872 369 V CB 1.240 32.959 31.823 -0.174 0.000 0.998 369 V HN 0.391 nan 8.190 nan 0.000 0.423 370 Y N 3.421 123.574 120.300 -0.243 0.000 2.364 370 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 370 Y C -0.513 175.158 175.900 -0.381 0.000 0.975 370 Y CA -0.867 57.078 58.100 -0.258 0.000 1.089 370 Y CB 1.694 40.075 38.460 -0.132 0.000 1.192 370 Y HN 0.543 nan 8.280 nan 0.000 0.454 371 Y N 4.024 124.422 120.300 0.162 0.000 2.342 371 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 371 Y C 0.364 176.308 175.900 0.074 0.000 1.067 371 Y CA -1.173 56.979 58.100 0.087 0.000 1.128 371 Y CB 1.039 39.543 38.460 0.074 0.000 1.200 371 Y HN 0.473 nan 8.280 nan 0.000 0.464 372 I N 0.000 120.682 120.570 0.187 0.000 2.984 372 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 372 I CA 0.000 61.366 61.300 0.110 0.000 1.566 372 I CB 0.000 38.032 38.000 0.053 0.000 1.214 372 I HN 0.000 nan 8.210 nan 0.000 0.494