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 1ry0_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEVPRSKA LEVTKLAIEA GFRHIDSAHL DATA SEQUENCE YNNEEQVGLA IRSKIADGSV KREDIFYTSK LWSTFHRPEL VRPALENSLK DATA SEQUENCE KAQLDYVDLY LIHSPMSLKP GEELSPTDEN GKVIFDIVDL CTTWEAMEKC DATA SEQUENCE KDAGLAKSIG VSNFNRRQLE MILNKPGLKY KPVCNQVECH PYFNRSKLLD DATA SEQUENCE FCKSKDIVLV AYSALGSQRD KRWVDPNSPV LLEDPVLCAL AKKHKRTPAL DATA SEQUENCE IALRYQLQRG VVVLAKSYNE QRIRQNVQVF EFQLTAEDMK AIDGLDRNLH DATA SEQUENCE YFNSDSFASH PNYPYSDEY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.424 176.000 -0.959 0.000 1.003 5 Q CA 0.000 54.940 55.803 -1.438 0.000 1.022 5 Q CB 0.000 28.415 28.738 -0.539 0.000 1.108 6 Q N -0.206 119.354 119.800 -0.401 0.000 2.903 6 Q HA 0.403 4.759 4.340 0.027 0.000 0.277 6 Q C -2.048 173.961 176.000 0.016 0.000 0.933 6 Q CA -0.299 55.436 55.803 -0.113 0.000 0.822 6 Q CB 1.684 30.441 28.738 0.032 0.000 1.693 6 Q HN 0.805 nan 8.270 nan 0.000 0.447 7 C N 0.768 120.096 119.300 0.046 0.000 2.889 7 C HA 0.857 5.334 4.460 0.027 0.000 0.307 7 C C -0.661 174.427 174.990 0.165 0.000 1.251 7 C CA -0.556 58.530 59.018 0.113 0.000 1.593 7 C CB 1.818 29.646 27.740 0.148 0.000 2.104 7 C HN 0.565 nan 8.230 nan 0.000 0.476 8 V N 2.339 122.346 119.914 0.154 0.000 2.604 8 V HA 0.520 4.656 4.120 0.027 0.000 0.305 8 V C -0.385 175.724 176.094 0.025 0.000 1.043 8 V CA -0.481 61.874 62.300 0.091 0.000 0.888 8 V CB 1.654 33.486 31.823 0.015 0.000 0.995 8 V HN 0.868 nan 8.190 nan 0.000 0.429 9 K N 5.549 125.881 120.400 -0.113 0.000 2.312 9 K HA 0.412 4.748 4.320 0.027 0.000 0.287 9 K C -0.682 175.733 176.600 -0.309 0.000 1.062 9 K CA -0.595 55.367 56.287 -0.542 0.000 0.934 9 K CB 0.742 32.895 32.500 -0.579 0.000 1.027 9 K HN 0.533 nan 8.250 nan 0.000 0.478 10 L N 3.549 124.600 121.223 -0.287 0.000 2.466 10 L HA 0.066 4.422 4.340 0.027 0.000 0.257 10 L C 1.300 178.090 176.870 -0.133 0.000 1.189 10 L CA 0.240 55.001 54.840 -0.131 0.000 0.813 10 L CB 0.476 42.518 42.059 -0.027 0.000 1.118 10 L HN 0.789 nan 8.230 nan 0.000 0.471 11 N N -1.119 117.539 118.700 -0.070 0.000 2.575 11 N HA -0.128 4.628 4.740 0.027 0.000 0.192 11 N C 0.610 176.093 175.510 -0.044 0.000 1.200 11 N CA 0.572 53.589 53.050 -0.056 0.000 0.897 11 N CB -0.276 38.195 38.487 -0.027 0.000 0.990 11 N HN 0.512 nan 8.380 nan 0.000 0.449 12 D N -1.021 119.340 120.400 -0.064 0.000 2.327 12 D HA 0.161 4.817 4.640 0.027 0.000 0.205 12 D C 1.420 177.584 176.300 -0.226 0.000 0.989 12 D CA 1.086 55.031 54.000 -0.091 0.000 0.873 12 D CB 0.070 40.867 40.800 -0.006 0.000 0.955 12 D HN 0.378 nan 8.370 nan 0.000 0.515 13 G N -0.616 108.038 108.800 -0.243 0.000 2.232 13 G HA2 -0.238 3.738 3.960 0.027 0.000 0.226 13 G HA3 -0.238 3.738 3.960 0.027 0.000 0.226 13 G C 0.352 175.032 174.900 -0.367 0.000 0.996 13 G CA 0.148 45.068 45.100 -0.300 0.000 0.626 13 G HN 0.487 nan 8.290 nan 0.000 0.509 14 H N -0.826 118.136 119.070 -0.181 0.000 2.597 14 H HA 0.619 5.191 4.556 0.027 0.000 0.370 14 H C -0.333 174.839 175.328 -0.259 0.000 1.281 14 H CA 0.135 56.144 56.048 -0.065 0.000 1.422 14 H CB 0.516 30.311 29.762 0.056 0.000 1.524 14 H HN 0.130 nan 8.280 nan 0.000 0.607 15 F N 0.899 120.999 119.950 0.250 0.000 2.532 15 F HA 0.305 4.848 4.527 0.027 0.000 0.321 15 F C -0.084 175.734 175.800 0.030 0.000 1.089 15 F CA -0.703 57.364 58.000 0.113 0.000 0.926 15 F CB 1.563 40.612 39.000 0.081 0.000 1.168 15 F HN 0.255 nan 8.300 nan 0.000 0.459 16 M N 5.653 125.244 119.600 -0.015 0.000 2.190 16 M HA 0.535 5.032 4.480 0.027 0.000 0.312 16 M C -2.915 173.263 176.300 -0.204 0.000 0.990 16 M CA -1.978 53.012 55.300 -0.516 0.000 0.927 16 M CB 2.115 34.340 32.600 -0.625 0.000 1.571 16 M HN 0.162 nan 8.290 nan 0.000 0.427 17 P HA -0.020 nan 4.420 nan 0.000 0.267 17 P C 0.906 178.294 177.300 0.146 0.000 1.209 17 P CA -0.252 62.889 63.100 0.068 0.000 0.763 17 P CB 0.512 32.302 31.700 0.150 0.000 0.816 18 V N 2.497 122.500 119.914 0.147 0.000 3.026 18 V HA -0.036 4.100 4.120 0.027 0.000 0.265 18 V C 0.611 176.777 176.094 0.120 0.000 1.121 18 V CA 1.177 63.555 62.300 0.129 0.000 1.142 18 V CB -0.779 31.123 31.823 0.131 0.000 0.730 18 V HN 0.390 nan 8.190 nan 0.000 0.503 19 L N 1.465 122.809 121.223 0.201 0.000 2.349 19 L HA 0.848 5.204 4.340 0.027 0.000 0.278 19 L C 0.215 177.194 176.870 0.182 0.000 0.996 19 L CA -0.064 54.869 54.840 0.155 0.000 0.825 19 L CB 1.251 43.432 42.059 0.203 0.000 1.243 19 L HN 0.335 nan 8.230 nan 0.000 0.412 20 G N 2.821 111.646 108.800 0.041 0.000 2.453 20 G HA2 0.432 4.408 3.960 0.027 0.000 0.323 20 G HA3 0.432 4.408 3.960 0.027 0.000 0.323 20 G C -1.746 173.282 174.900 0.214 0.000 1.198 20 G CA -0.453 44.576 45.100 -0.118 0.000 0.959 20 G HN 0.413 nan 8.290 nan 0.000 0.482 21 F N 2.138 122.093 119.950 0.008 0.000 2.391 21 F HA 0.607 5.151 4.527 0.028 0.000 0.359 21 F C 0.672 176.409 175.800 -0.106 0.000 1.122 21 F CA -1.145 56.674 58.000 -0.302 0.000 1.120 21 F CB 1.171 39.819 39.000 -0.587 0.000 1.142 21 F HN 0.510 nan 8.300 nan 0.000 0.483 22 G N 3.248 111.641 108.800 -0.680 0.000 2.355 22 G HA2 0.344 4.320 3.960 0.027 0.000 0.276 22 G HA3 0.344 4.320 3.960 0.027 0.000 0.276 22 G C 0.606 175.062 174.900 -0.739 0.000 1.198 22 G CA 0.067 44.873 45.100 -0.491 0.000 0.876 22 G HN 0.843 nan 8.290 nan 0.000 0.478 23 T N -0.115 114.244 114.554 -0.326 0.000 3.069 23 T HA 0.096 4.462 4.350 0.027 0.000 0.252 23 T C 0.581 175.243 174.700 -0.063 0.000 1.053 23 T CA -0.288 61.732 62.100 -0.134 0.000 0.964 23 T CB -0.241 68.695 68.868 0.114 0.000 1.005 23 T HN 0.372 nan 8.240 nan 0.000 0.532 24 Y N 2.589 122.627 120.300 -0.437 0.000 2.511 24 Y HA 0.470 5.036 4.550 0.027 0.000 0.332 24 Y C -0.020 175.608 175.900 -0.453 0.000 1.177 24 Y CA -0.700 57.026 58.100 -0.624 0.000 1.422 24 Y CB 0.205 38.018 38.460 -1.078 0.000 1.271 24 Y HN 0.391 nan 8.280 nan 0.000 0.550 25 A N 8.182 130.165 122.820 -1.394 0.000 2.486 25 A HA 0.607 4.943 4.320 0.027 0.000 0.300 25 A C -2.878 174.002 177.584 -1.173 0.000 1.048 25 A CA -1.925 49.433 52.037 -1.132 0.000 0.696 25 A CB 1.154 19.513 19.000 -1.068 0.000 1.278 25 A HN 0.566 nan 8.150 nan 0.000 0.405 26 P HA 0.105 nan 4.420 nan 0.000 0.267 26 P C -1.966 175.219 177.300 -0.191 0.000 1.201 26 P CA -0.733 62.233 63.100 -0.224 0.000 0.775 26 P CB 0.138 31.822 31.700 -0.027 0.000 0.854 27 P HA -0.148 nan 4.420 nan 0.000 0.223 27 P C 0.871 178.154 177.300 -0.029 0.000 1.144 27 P CA 1.388 64.474 63.100 -0.024 0.000 0.783 27 P CB 0.094 31.822 31.700 0.046 0.000 0.771 28 E N -0.112 120.067 120.200 -0.034 0.000 2.285 28 E HA -0.027 4.340 4.350 0.027 0.000 0.194 28 E C 0.948 177.524 176.600 -0.039 0.000 0.997 28 E CA 0.153 56.536 56.400 -0.028 0.000 0.845 28 E CB -0.523 29.163 29.700 -0.023 0.000 0.782 28 E HN 0.221 nan 8.360 nan 0.000 0.491 29 V N -0.004 119.866 119.914 -0.073 0.000 2.583 29 V HA 0.333 4.469 4.120 0.027 0.000 0.287 29 V C -2.533 173.549 176.094 -0.021 0.000 1.051 29 V CA -2.561 59.705 62.300 -0.057 0.000 1.010 29 V CB 1.007 32.757 31.823 -0.121 0.000 0.988 29 V HN -0.123 nan 8.190 nan 0.000 0.478 30 P HA 0.245 nan 4.420 nan 0.000 0.264 30 P C 0.204 177.527 177.300 0.039 0.000 1.193 30 P CA 0.021 63.134 63.100 0.022 0.000 0.763 30 P CB 0.425 32.141 31.700 0.027 0.000 0.810 31 R N 2.043 122.560 120.500 0.028 0.000 2.241 31 R HA -0.121 4.235 4.340 0.027 0.000 0.224 31 R C 2.046 178.372 176.300 0.043 0.000 1.101 31 R CA 1.706 57.828 56.100 0.038 0.000 0.995 31 R CB -0.690 29.626 30.300 0.026 0.000 0.870 31 R HN 0.583 nan 8.270 nan 0.000 0.463 32 S N -0.056 115.663 115.700 0.033 0.000 2.447 32 S HA -0.077 4.409 4.470 0.027 0.000 0.233 32 S C 1.476 176.088 174.600 0.021 0.000 1.006 32 S CA 0.536 58.749 58.200 0.021 0.000 0.957 32 S CB -0.026 63.183 63.200 0.015 0.000 0.773 32 S HN 0.089 nan 8.310 nan 0.000 0.507 33 K N 2.208 122.640 120.400 0.054 0.000 2.097 33 K HA 0.149 4.486 4.320 0.027 0.000 0.206 33 K C 2.471 179.044 176.600 -0.046 0.000 1.049 33 K CA 1.318 57.639 56.287 0.057 0.000 0.933 33 K CB -1.223 31.404 32.500 0.212 0.000 0.717 33 K HN 0.513 nan 8.250 nan 0.000 0.442 34 A N 1.685 124.533 122.820 0.047 0.000 1.940 34 A HA -0.165 4.172 4.320 0.027 0.000 0.219 34 A C 2.222 179.777 177.584 -0.049 0.000 1.176 34 A CA 1.438 53.472 52.037 -0.005 0.000 0.631 34 A CB -0.542 18.527 19.000 0.116 0.000 0.814 34 A HN 0.253 nan 8.150 nan 0.000 0.446 35 L N 0.373 121.582 121.223 -0.024 0.000 2.005 35 L HA -0.148 4.208 4.340 0.027 0.000 0.207 35 L C 2.374 179.205 176.870 -0.065 0.000 1.072 35 L CA 2.859 57.680 54.840 -0.031 0.000 0.744 35 L CB -0.790 41.258 42.059 -0.018 0.000 0.895 35 L HN 0.629 nan 8.230 nan 0.000 0.433 36 E N -0.194 119.961 120.200 -0.075 0.000 2.058 36 E HA -0.225 4.142 4.350 0.027 0.000 0.194 36 E C 2.017 178.533 176.600 -0.139 0.000 0.997 36 E CA 2.530 58.878 56.400 -0.087 0.000 0.801 36 E CB -0.412 29.249 29.700 -0.065 0.000 0.746 36 E HN 0.496 nan 8.360 nan 0.000 0.450 37 V N -0.727 119.055 119.914 -0.220 0.000 2.667 37 V HA -0.104 4.033 4.120 0.027 0.000 0.252 37 V C 2.144 178.042 176.094 -0.326 0.000 1.065 37 V CA 1.931 64.061 62.300 -0.285 0.000 1.083 37 V CB -0.812 30.724 31.823 -0.479 0.000 0.692 37 V HN 0.187 nan 8.190 nan 0.000 0.468 38 T N 0.167 114.596 114.554 -0.208 0.000 2.867 38 T HA -0.075 4.291 4.350 0.027 0.000 0.268 38 T C 1.868 176.435 174.700 -0.222 0.000 1.057 38 T CA 1.815 63.795 62.100 -0.201 0.000 1.136 38 T CB -0.237 68.636 68.868 0.008 0.000 0.874 38 T HN 0.566 nan 8.240 nan 0.000 0.466 39 K N 0.842 121.150 120.400 -0.153 0.000 2.025 39 K HA 0.065 4.401 4.320 0.027 0.000 0.207 39 K C 2.272 178.793 176.600 -0.132 0.000 1.049 39 K CA 0.950 57.170 56.287 -0.112 0.000 0.933 39 K CB -0.395 32.057 32.500 -0.080 0.000 0.714 39 K HN 0.294 nan 8.250 nan 0.000 0.438 40 L N 0.697 121.822 121.223 -0.163 0.000 2.042 40 L HA -0.222 4.135 4.340 0.027 0.000 0.210 40 L C 2.651 179.416 176.870 -0.175 0.000 1.076 40 L CA 1.227 55.981 54.840 -0.142 0.000 0.749 40 L CB -0.688 41.289 42.059 -0.137 0.000 0.893 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 A N 0.400 122.980 122.820 -0.399 0.000 1.877 41 A HA -0.202 4.134 4.320 0.027 0.000 0.216 41 A C 2.205 179.755 177.584 -0.058 0.000 1.186 41 A CA 1.695 53.443 52.037 -0.482 0.000 0.620 41 A CB -0.693 17.335 19.000 -1.619 0.000 0.822 41 A HN 0.343 nan 8.150 nan 0.000 0.443 42 I N -0.448 120.063 120.570 -0.099 0.000 2.226 42 I HA -0.270 3.917 4.170 0.027 0.000 0.245 42 I C 2.481 178.608 176.117 0.018 0.000 1.100 42 I CA 1.683 62.990 61.300 0.012 0.000 1.374 42 I CB -0.424 37.571 38.000 -0.008 0.000 1.057 42 I HN 0.425 nan 8.210 nan 0.000 0.413 43 E N 0.764 120.955 120.200 -0.015 0.000 2.110 43 E HA -0.221 4.146 4.350 0.027 0.000 0.193 43 E C 2.276 178.882 176.600 0.010 0.000 0.988 43 E CA 1.262 57.657 56.400 -0.008 0.000 0.804 43 E CB -0.194 29.493 29.700 -0.022 0.000 0.745 43 E HN 0.537 nan 8.360 nan 0.000 0.458 44 A N -0.081 122.761 122.820 0.037 0.000 2.014 44 A HA 0.088 4.424 4.320 0.027 0.000 0.218 44 A C 1.927 179.522 177.584 0.019 0.000 1.163 44 A CA 1.458 53.529 52.037 0.056 0.000 0.652 44 A CB -0.087 18.995 19.000 0.138 0.000 0.808 44 A HN 0.397 nan 8.150 nan 0.000 0.449 45 G N -3.114 105.707 108.800 0.034 0.000 2.370 45 G HA2 -0.081 3.895 3.960 0.027 0.000 0.174 45 G HA3 -0.081 3.895 3.960 0.027 0.000 0.174 45 G C -0.004 174.890 174.900 -0.011 0.000 1.002 45 G CA -0.327 44.758 45.100 -0.025 0.000 0.730 45 G HN 0.220 nan 8.290 nan 0.000 0.497 46 F N 1.473 121.434 119.950 0.019 0.000 2.538 46 F HA 0.514 5.058 4.527 0.028 0.000 0.371 46 F C 1.728 177.581 175.800 0.089 0.000 1.087 46 F CA 0.111 58.154 58.000 0.072 0.000 1.250 46 F CB 0.911 39.928 39.000 0.030 0.000 1.110 46 F HN -0.115 nan 8.300 nan 0.000 0.570 47 R N 0.854 121.551 120.500 0.328 0.000 2.369 47 R HA 0.055 4.412 4.340 0.027 0.000 0.210 47 R C -0.222 176.310 176.300 0.388 0.000 0.881 47 R CA 0.005 56.269 56.100 0.273 0.000 1.031 47 R CB -0.250 30.157 30.300 0.178 0.000 1.184 47 R HN 0.677 nan 8.270 nan 0.000 0.581 48 H N 0.288 119.558 119.070 0.334 0.000 2.519 48 H HA 0.486 5.058 4.556 0.027 0.000 0.316 48 H C -0.741 174.822 175.328 0.392 0.000 1.065 48 H CA -0.382 55.885 56.048 0.365 0.000 1.264 48 H CB 0.587 30.484 29.762 0.224 0.000 1.413 48 H HN -0.132 nan 8.280 nan 0.000 0.465 49 I N 4.685 125.672 120.570 0.696 0.000 2.436 49 I HA 0.099 4.285 4.170 0.027 0.000 0.289 49 I C -0.819 175.544 176.117 0.410 0.000 1.010 49 I CA -0.538 61.075 61.300 0.523 0.000 1.098 49 I CB 1.969 40.253 38.000 0.473 0.000 1.266 49 I HN 0.674 nan 8.210 nan 0.000 0.434 50 D N 4.530 125.096 120.400 0.276 0.000 2.373 50 D HA 0.507 5.163 4.640 0.027 0.000 0.227 50 D C -0.566 175.825 176.300 0.151 0.000 1.091 50 D CA 0.077 54.174 54.000 0.162 0.000 0.840 50 D CB 1.135 42.018 40.800 0.139 0.000 1.060 50 D HN 0.436 nan 8.370 nan 0.000 0.502 51 S N 2.342 118.049 115.700 0.012 0.000 2.851 51 S HA 0.981 5.467 4.470 0.027 0.000 0.317 51 S C -1.585 172.845 174.600 -0.283 0.000 1.144 51 S CA -0.153 58.105 58.200 0.097 0.000 0.862 51 S CB 1.251 64.557 63.200 0.177 0.000 1.259 51 S HN 0.739 nan 8.310 nan 0.000 0.564 52 A N -0.274 122.286 122.820 -0.433 0.000 2.569 52 A HA 0.425 4.761 4.320 0.027 0.000 0.292 52 A C 0.166 177.600 177.584 -0.250 0.000 1.032 52 A CA -0.153 51.565 52.037 -0.532 0.000 0.669 52 A CB -0.249 18.085 19.000 -1.110 0.000 1.290 52 A HN 1.003 nan 8.150 nan 0.000 0.422 53 H N 0.390 119.394 119.070 -0.110 0.000 2.352 53 H HA -0.157 4.415 4.556 0.026 0.000 0.299 53 H C 1.682 176.967 175.328 -0.072 0.000 1.097 53 H CA 2.475 58.522 56.048 -0.002 0.000 1.311 53 H CB 0.227 30.064 29.762 0.125 0.000 1.377 53 H HN 0.555 nan 8.280 nan 0.000 0.504 54 L N 0.961 122.012 121.223 -0.288 0.000 2.187 54 L HA -0.206 4.151 4.340 0.027 0.000 0.213 54 L C 1.800 178.612 176.870 -0.096 0.000 1.100 54 L CA 1.415 55.971 54.840 -0.474 0.000 0.765 54 L CB -0.815 40.789 42.059 -0.758 0.000 0.904 54 L HN 0.343 nan 8.230 nan 0.000 0.437 55 Y N -0.578 119.691 120.300 -0.051 0.000 2.571 55 Y HA -0.131 4.436 4.550 0.029 0.000 0.294 55 Y C 1.281 177.189 175.900 0.013 0.000 1.141 55 Y CA 0.232 58.393 58.100 0.102 0.000 1.308 55 Y CB -0.396 38.163 38.460 0.165 0.000 1.002 55 Y HN 0.403 nan 8.280 nan 0.000 0.551 56 N N 1.820 120.567 118.700 0.079 0.000 2.725 56 N HA -0.231 4.525 4.740 0.027 0.000 0.251 56 N C -0.316 175.236 175.510 0.070 0.000 1.031 56 N CA 0.635 53.701 53.050 0.026 0.000 0.720 56 N CB -0.868 37.623 38.487 0.005 0.000 0.930 56 N HN 0.639 nan 8.380 nan 0.000 0.543 57 N N -1.439 117.332 118.700 0.117 0.000 2.039 57 N HA 0.046 4.803 4.740 0.027 0.000 0.228 57 N C 0.472 176.065 175.510 0.139 0.000 1.369 57 N CA -0.103 53.020 53.050 0.123 0.000 0.806 57 N CB -0.097 38.478 38.487 0.146 0.000 1.190 57 N HN 0.305 nan 8.380 nan 0.000 0.506 58 E N 0.714 121.001 120.200 0.146 0.000 2.160 58 E HA -0.177 4.190 4.350 0.027 0.000 0.195 58 E C 0.596 177.241 176.600 0.076 0.000 0.991 58 E CA 1.451 57.948 56.400 0.163 0.000 0.810 58 E CB 0.143 29.953 29.700 0.183 0.000 0.742 58 E HN 0.484 nan 8.360 nan 0.000 0.466 59 E N 0.723 120.956 120.200 0.055 0.000 2.051 59 E HA -0.214 4.152 4.350 0.027 0.000 0.192 59 E C 2.025 178.629 176.600 0.008 0.000 0.991 59 E CA 1.097 57.508 56.400 0.018 0.000 0.799 59 E CB -0.135 29.579 29.700 0.023 0.000 0.748 59 E HN 0.122 nan 8.360 nan 0.000 0.449 60 Q N 0.099 119.917 119.800 0.030 0.000 2.079 60 Q HA -0.041 4.316 4.340 0.027 0.000 0.200 60 Q C 2.282 178.295 176.000 0.022 0.000 0.974 60 Q CA 0.967 56.784 55.803 0.023 0.000 0.840 60 Q CB -0.301 28.460 28.738 0.038 0.000 0.898 60 Q HN 0.144 nan 8.270 nan 0.000 0.430 61 V N 0.061 120.010 119.914 0.059 0.000 2.427 61 V HA -0.177 3.960 4.120 0.027 0.000 0.248 61 V C 2.074 178.148 176.094 -0.034 0.000 1.051 61 V CA 1.919 64.264 62.300 0.076 0.000 1.048 61 V CB -1.174 30.778 31.823 0.215 0.000 0.666 61 V HN 0.529 nan 8.190 nan 0.000 0.456 62 G N -0.771 107.965 108.800 -0.106 0.000 2.422 62 G HA2 -0.177 3.800 3.960 0.027 0.000 0.218 62 G HA3 -0.177 3.800 3.960 0.027 0.000 0.218 62 G C 1.632 176.452 174.900 -0.133 0.000 1.140 62 G CA 0.604 45.574 45.100 -0.215 0.000 0.775 62 G HN 0.434 nan 8.290 nan 0.000 0.545 63 L N 0.437 121.614 121.223 -0.077 0.000 2.046 63 L HA -0.054 4.303 4.340 0.027 0.000 0.208 63 L C 3.357 180.194 176.870 -0.055 0.000 1.077 63 L CA 1.168 55.974 54.840 -0.057 0.000 0.747 63 L CB -0.244 41.794 42.059 -0.035 0.000 0.896 63 L HN 0.325 nan 8.230 nan 0.000 0.432 64 A N 0.026 122.818 122.820 -0.046 0.000 1.902 64 A HA -0.204 4.133 4.320 0.027 0.000 0.217 64 A C 2.112 179.666 177.584 -0.050 0.000 1.181 64 A CA 1.565 53.576 52.037 -0.043 0.000 0.623 64 A CB -0.652 18.328 19.000 -0.034 0.000 0.818 64 A HN 0.404 nan 8.150 nan 0.000 0.443 65 I N -0.898 119.633 120.570 -0.065 0.000 2.179 65 I HA -0.243 3.943 4.170 0.027 0.000 0.242 65 I C 2.737 178.808 176.117 -0.078 0.000 1.088 65 I CA 1.541 62.797 61.300 -0.074 0.000 1.357 65 I CB -0.324 37.599 38.000 -0.128 0.000 1.051 65 I HN 0.356 nan 8.210 nan 0.000 0.409 66 R N 0.590 121.035 120.500 -0.091 0.000 2.096 66 R HA -0.192 4.164 4.340 0.027 0.000 0.235 66 R C 2.383 178.650 176.300 -0.055 0.000 1.127 66 R CA 2.035 58.089 56.100 -0.078 0.000 0.968 66 R CB -0.395 29.856 30.300 -0.082 0.000 0.861 66 R HN 0.278 nan 8.270 nan 0.000 0.440 67 S N 0.328 115.998 115.700 -0.049 0.000 2.368 67 S HA -0.056 4.430 4.470 0.027 0.000 0.224 67 S C 1.635 176.215 174.600 -0.034 0.000 1.029 67 S CA 0.983 59.160 58.200 -0.039 0.000 0.988 67 S CB 0.023 63.201 63.200 -0.037 0.000 0.838 67 S HN 0.251 nan 8.310 nan 0.000 0.462 68 K N 0.859 121.238 120.400 -0.035 0.000 2.366 68 K HA 0.230 4.566 4.320 0.027 0.000 0.198 68 K C 1.793 178.379 176.600 -0.024 0.000 1.044 68 K CA 0.430 56.701 56.287 -0.027 0.000 0.973 68 K CB -0.387 32.098 32.500 -0.024 0.000 0.767 68 K HN 0.498 nan 8.250 nan 0.000 0.475 69 I N 0.430 120.982 120.570 -0.030 0.000 2.400 69 I HA -0.145 4.042 4.170 0.027 0.000 0.248 69 I C 2.207 178.310 176.117 -0.023 0.000 1.109 69 I CA 0.691 61.975 61.300 -0.026 0.000 1.425 69 I CB -0.194 37.784 38.000 -0.036 0.000 1.094 69 I HN -0.020 nan 8.210 nan 0.000 0.425 70 A N 0.067 122.871 122.820 -0.026 0.000 1.969 70 A HA -0.229 4.107 4.320 0.027 0.000 0.218 70 A C 1.984 179.557 177.584 -0.019 0.000 1.169 70 A CA 1.652 53.675 52.037 -0.023 0.000 0.635 70 A CB -0.503 18.482 19.000 -0.025 0.000 0.810 70 A HN 0.309 nan 8.150 nan 0.000 0.445 71 D N -0.990 119.398 120.400 -0.020 0.000 2.182 71 D HA -0.034 4.622 4.640 0.027 0.000 0.201 71 D C 1.600 177.891 176.300 -0.015 0.000 0.986 71 D CA 1.756 55.746 54.000 -0.017 0.000 0.847 71 D CB -0.178 40.611 40.800 -0.019 0.000 0.942 71 D HN 0.634 nan 8.370 nan 0.000 0.467 72 G N -0.648 108.143 108.800 -0.014 0.000 2.175 72 G HA2 -0.307 3.669 3.960 0.027 0.000 0.244 72 G HA3 -0.307 3.669 3.960 0.027 0.000 0.244 72 G C 1.327 176.221 174.900 -0.010 0.000 0.982 72 G CA 0.786 45.879 45.100 -0.012 0.000 0.641 72 G HN 0.330 nan 8.290 nan 0.000 0.527 73 S N -1.145 114.549 115.700 -0.011 0.000 2.387 73 S HA 0.334 4.820 4.470 0.027 0.000 0.226 73 S C 1.095 175.692 174.600 -0.006 0.000 1.026 73 S CA 1.461 59.655 58.200 -0.009 0.000 0.972 73 S CB 0.075 63.269 63.200 -0.011 0.000 0.814 73 S HN 1.789 nan 8.310 nan 0.000 0.477 74 V N -1.968 117.944 119.914 -0.004 0.000 3.188 74 V HA 0.702 4.838 4.120 0.027 0.000 0.305 74 V C -1.644 174.450 176.094 0.001 0.000 1.232 74 V CA -1.328 60.973 62.300 0.002 0.000 1.043 74 V CB 1.977 33.806 31.823 0.012 0.000 1.068 74 V HN -0.258 nan 8.190 nan 0.000 0.439 75 K N 0.744 121.149 120.400 0.008 0.000 2.208 75 K HA 0.577 4.913 4.320 0.027 0.000 0.247 75 K C 0.638 177.248 176.600 0.016 0.000 0.953 75 K CA -0.991 55.302 56.287 0.009 0.000 0.837 75 K CB 2.005 34.514 32.500 0.014 0.000 1.131 75 K HN 0.820 nan 8.250 nan 0.000 0.431 76 R N 2.244 122.750 120.500 0.009 0.000 2.119 76 R HA -0.190 4.167 4.340 0.027 0.000 0.246 76 R C 1.414 177.746 176.300 0.054 0.000 1.146 76 R CA 2.265 58.365 56.100 0.001 0.000 0.962 76 R CB -0.173 30.122 30.300 -0.008 0.000 0.863 76 R HN 0.774 nan 8.270 nan 0.000 0.442 77 E N -0.592 119.662 120.200 0.089 0.000 2.472 77 E HA -0.154 4.212 4.350 0.027 0.000 0.200 77 E C 0.249 176.908 176.600 0.099 0.000 1.046 77 E CA 1.140 57.611 56.400 0.117 0.000 0.871 77 E CB -0.067 29.688 29.700 0.092 0.000 0.806 77 E HN 0.400 nan 8.360 nan 0.000 0.533 78 D N 0.552 120.997 120.400 0.076 0.000 2.333 78 D HA 0.102 4.759 4.640 0.027 0.000 0.208 78 D C 0.513 176.881 176.300 0.113 0.000 0.984 78 D CA 0.219 54.264 54.000 0.075 0.000 0.873 78 D CB 0.451 41.279 40.800 0.046 0.000 0.935 78 D HN 0.178 nan 8.370 nan 0.000 0.521 79 I N 0.810 121.448 120.570 0.113 0.000 2.385 79 I HA 0.205 4.391 4.170 0.027 0.000 0.294 79 I C -0.345 175.890 176.117 0.196 0.000 0.988 79 I CA -0.784 60.606 61.300 0.151 0.000 1.265 79 I CB 0.891 38.945 38.000 0.090 0.000 1.388 79 I HN -0.209 nan 8.210 nan 0.000 0.480 80 F N 7.761 127.772 119.950 0.101 0.000 2.325 80 F HA 0.333 4.876 4.527 0.027 0.000 0.369 80 F C -0.775 175.072 175.800 0.078 0.000 1.095 80 F CA -0.695 57.327 58.000 0.036 0.000 1.082 80 F CB 0.581 39.532 39.000 -0.082 0.000 1.289 80 F HN 0.358 nan 8.300 nan 0.000 0.462 81 Y N 5.463 125.630 120.300 -0.221 0.000 2.331 81 Y HA 0.504 5.069 4.550 0.026 0.000 0.338 81 Y C -0.223 175.567 175.900 -0.182 0.000 0.992 81 Y CA -0.454 57.583 58.100 -0.104 0.000 1.121 81 Y CB 1.200 39.583 38.460 -0.128 0.000 1.184 81 Y HN 0.604 nan 8.280 nan 0.000 0.469 82 T N 2.763 116.948 114.554 -0.616 0.000 2.863 82 T HA 0.662 5.028 4.350 0.027 0.000 0.285 82 T C -0.916 173.401 174.700 -0.638 0.000 1.009 82 T CA -0.569 61.254 62.100 -0.462 0.000 0.989 82 T CB 1.616 70.444 68.868 -0.067 0.000 1.004 82 T HN 0.623 nan 8.240 nan 0.000 0.455 83 S N 1.629 117.141 115.700 -0.314 0.000 2.709 83 S HA 0.788 5.274 4.470 0.027 0.000 0.302 83 S C -1.525 173.028 174.600 -0.078 0.000 1.127 83 S CA -0.878 57.230 58.200 -0.154 0.000 0.905 83 S CB 1.156 64.406 63.200 0.084 0.000 1.151 83 S HN 0.863 nan 8.310 nan 0.000 0.510 84 K N 1.226 121.539 120.400 -0.144 0.000 2.464 84 K HA 0.467 4.804 4.320 0.027 0.000 0.253 84 K C -1.580 174.929 176.600 -0.152 0.000 0.933 84 K CA -0.824 55.269 56.287 -0.323 0.000 0.801 84 K CB 1.901 34.112 32.500 -0.482 0.000 1.271 84 K HN 0.436 nan 8.250 nan 0.000 0.430 85 L N 3.198 124.196 121.223 -0.375 0.000 2.369 85 L HA 0.217 4.573 4.340 0.027 0.000 0.279 85 L C -0.346 176.745 176.870 0.369 0.000 1.108 85 L CA 0.019 54.853 54.840 -0.010 0.000 0.852 85 L CB 0.199 42.176 42.059 -0.136 0.000 1.169 85 L HN 0.662 nan 8.230 nan 0.000 0.452 86 W N 4.714 126.220 121.300 0.343 0.000 2.150 86 W HA 0.036 4.713 4.660 0.028 0.000 0.341 86 W C 0.817 177.419 176.519 0.139 0.000 1.276 86 W CA -0.391 57.130 57.345 0.294 0.000 1.238 86 W CB 1.077 30.789 29.460 0.420 0.000 1.128 86 W HN 0.742 nan 8.180 nan 0.000 0.581 87 S N 1.712 116.637 115.700 -1.292 0.000 2.500 87 S HA -0.200 4.286 4.470 0.027 0.000 0.239 87 S C 1.529 175.436 174.600 -1.155 0.000 0.989 87 S CA 1.534 58.838 58.200 -1.493 0.000 0.951 87 S CB -0.235 62.039 63.200 -1.544 0.000 0.759 87 S HN 0.641 nan 8.310 nan 0.000 0.523 88 T N 0.230 114.241 114.554 -0.905 0.000 3.107 88 T HA 0.239 4.606 4.350 0.027 0.000 0.249 88 T C 0.089 174.353 174.700 -0.727 0.000 1.096 88 T CA 0.040 61.721 62.100 -0.698 0.000 1.012 88 T CB -0.337 68.163 68.868 -0.613 0.000 0.977 88 T HN 0.398 nan 8.240 nan 0.000 0.527 89 F N -0.174 119.739 119.950 -0.062 0.000 2.805 89 F HA 0.429 4.978 4.527 0.036 0.000 0.317 89 F C 1.465 177.356 175.800 0.152 0.000 1.146 89 F CA -0.722 57.315 58.000 0.062 0.000 1.265 89 F CB 0.093 39.148 39.000 0.091 0.000 0.992 89 F HN 0.281 nan 8.300 nan 0.000 0.511 90 H N -0.073 119.050 119.070 0.088 0.000 2.428 90 H HA 0.087 4.660 4.556 0.028 0.000 0.296 90 H C 0.931 176.313 175.328 0.091 0.000 1.062 90 H CA 0.115 56.208 56.048 0.076 0.000 1.350 90 H CB 0.301 30.074 29.762 0.018 0.000 1.403 90 H HN 0.054 nan 8.280 nan 0.000 0.533 91 R N 2.279 122.904 120.500 0.208 0.000 2.502 91 R HA -0.050 4.307 4.340 0.027 0.000 0.292 91 R C -1.648 174.736 176.300 0.139 0.000 0.998 91 R CA -1.168 55.018 56.100 0.144 0.000 1.056 91 R CB 0.169 30.537 30.300 0.113 0.000 0.939 91 R HN 0.278 nan 8.270 nan 0.000 0.411 92 P HA -0.286 nan 4.420 nan 0.000 0.218 92 P C 0.920 178.268 177.300 0.080 0.000 1.152 92 P CA 1.573 64.725 63.100 0.087 0.000 0.857 92 P CB 0.084 31.825 31.700 0.068 0.000 0.787 93 E N 0.289 120.537 120.200 0.080 0.000 2.418 93 E HA -0.094 4.272 4.350 0.027 0.000 0.197 93 E C 1.699 178.349 176.600 0.082 0.000 1.026 93 E CA 0.732 57.173 56.400 0.069 0.000 0.862 93 E CB -0.807 28.930 29.700 0.062 0.000 0.799 93 E HN 0.338 nan 8.360 nan 0.000 0.518 94 L N 0.627 121.925 121.223 0.125 0.000 2.585 94 L HA 0.108 4.464 4.340 0.027 0.000 0.226 94 L C 2.170 179.114 176.870 0.123 0.000 1.113 94 L CA -0.198 54.738 54.840 0.160 0.000 0.876 94 L CB 0.268 42.511 42.059 0.308 0.000 1.072 94 L HN -0.098 nan 8.230 nan 0.000 0.468 95 V N 0.497 120.482 119.914 0.119 0.000 2.229 95 V HA -0.272 3.864 4.120 0.027 0.000 0.243 95 V C 2.683 178.809 176.094 0.052 0.000 1.042 95 V CA 2.093 64.466 62.300 0.120 0.000 1.000 95 V CB -0.525 31.368 31.823 0.116 0.000 0.637 95 V HN 0.466 nan 8.190 nan 0.000 0.446 96 R N 0.828 121.333 120.500 0.009 0.000 2.083 96 R HA -0.162 4.194 4.340 0.027 0.000 0.237 96 R C -0.095 176.156 176.300 -0.082 0.000 1.137 96 R CA 2.197 58.268 56.100 -0.047 0.000 0.951 96 R CB -1.462 28.814 30.300 -0.040 0.000 0.851 96 R HN 0.430 nan 8.270 nan 0.000 0.434 97 P HA -0.110 nan 4.420 nan 0.000 0.216 97 P C 0.698 177.886 177.300 -0.187 0.000 1.150 97 P CA 1.992 65.033 63.100 -0.098 0.000 0.837 97 P CB -0.070 31.596 31.700 -0.057 0.000 0.786 98 A N -0.615 122.054 122.820 -0.251 0.000 1.898 98 A HA -0.155 4.182 4.320 0.027 0.000 0.216 98 A C 2.104 179.538 177.584 -0.250 0.000 1.181 98 A CA 1.352 53.125 52.037 -0.440 0.000 0.620 98 A CB -1.635 17.052 19.000 -0.523 0.000 0.819 98 A HN 0.152 nan 8.150 nan 0.000 0.442 99 L N 0.377 121.483 121.223 -0.195 0.000 2.017 99 L HA -0.145 4.211 4.340 0.027 0.000 0.208 99 L C 2.083 178.791 176.870 -0.269 0.000 1.073 99 L CA 2.446 57.048 54.840 -0.397 0.000 0.745 99 L CB -0.922 40.756 42.059 -0.636 0.000 0.894 99 L HN 0.534 nan 8.230 nan 0.000 0.432 100 E N -0.684 119.398 120.200 -0.197 0.000 2.118 100 E HA -0.269 4.098 4.350 0.027 0.000 0.195 100 E C 1.913 178.444 176.600 -0.115 0.000 0.992 100 E CA 1.285 57.602 56.400 -0.139 0.000 0.804 100 E CB -0.227 29.410 29.700 -0.106 0.000 0.741 100 E HN 0.566 nan 8.360 nan 0.000 0.458 101 N N 0.092 118.714 118.700 -0.131 0.000 2.188 101 N HA -0.091 4.666 4.740 0.027 0.000 0.184 101 N C 1.676 177.154 175.510 -0.053 0.000 1.018 101 N CA 1.194 54.187 53.050 -0.096 0.000 0.858 101 N CB 0.043 38.446 38.487 -0.139 0.000 0.989 101 N HN -0.107 nan 8.380 nan 0.000 0.426 102 S N -0.150 115.514 115.700 -0.060 0.000 2.368 102 S HA -0.017 4.469 4.470 0.027 0.000 0.224 102 S C 1.588 176.187 174.600 -0.002 0.000 1.029 102 S CA 0.473 58.685 58.200 0.020 0.000 0.988 102 S CB -0.251 62.983 63.200 0.055 0.000 0.838 102 S HN 0.220 nan 8.310 nan 0.000 0.462 103 L N 2.182 123.368 121.223 -0.061 0.000 2.046 103 L HA -0.022 4.334 4.340 0.027 0.000 0.208 103 L C 2.341 179.167 176.870 -0.074 0.000 1.077 103 L CA 1.675 56.466 54.840 -0.082 0.000 0.747 103 L CB -0.817 41.179 42.059 -0.105 0.000 0.896 103 L HN 0.226 nan 8.230 nan 0.000 0.432 104 K N -0.175 120.190 120.400 -0.058 0.000 2.057 104 K HA -0.189 4.148 4.320 0.027 0.000 0.206 104 K C 2.123 178.703 176.600 -0.034 0.000 1.050 104 K CA 1.270 57.530 56.287 -0.046 0.000 0.935 104 K CB 0.090 32.568 32.500 -0.037 0.000 0.715 104 K HN 0.241 nan 8.250 nan 0.000 0.439 105 K N -0.046 120.345 120.400 -0.015 0.000 2.026 105 K HA -0.071 4.266 4.320 0.027 0.000 0.208 105 K C 1.939 178.524 176.600 -0.026 0.000 1.048 105 K CA 1.343 57.630 56.287 0.001 0.000 0.929 105 K CB -0.101 32.424 32.500 0.043 0.000 0.713 105 K HN 0.178 nan 8.250 nan 0.000 0.439 106 A N 1.030 123.819 122.820 -0.053 0.000 2.206 106 A HA -0.103 4.234 4.320 0.027 0.000 0.211 106 A C 0.138 177.628 177.584 -0.157 0.000 1.158 106 A CA 0.564 52.523 52.037 -0.130 0.000 0.761 106 A CB -0.384 18.477 19.000 -0.232 0.000 0.801 106 A HN 0.463 nan 8.150 nan 0.000 0.473 107 Q N -1.465 118.267 119.800 -0.113 0.000 2.451 107 Q HA -0.169 4.188 4.340 0.027 0.000 0.305 107 Q C -0.586 175.327 176.000 -0.146 0.000 1.345 107 Q CA 1.038 56.777 55.803 -0.107 0.000 0.854 107 Q CB -2.622 26.063 28.738 -0.088 0.000 1.162 107 Q HN 0.586 nan 8.270 nan 0.000 0.440 108 L N -0.476 120.642 121.223 -0.175 0.000 2.323 108 L HA 0.446 4.802 4.340 0.027 0.000 0.265 108 L C 0.714 177.486 176.870 -0.164 0.000 1.012 108 L CA -1.081 53.622 54.840 -0.228 0.000 0.820 108 L CB 1.299 43.146 42.059 -0.353 0.000 1.334 108 L HN 0.001 nan 8.230 nan 0.000 0.427 109 D N -0.167 120.143 120.400 -0.149 0.000 2.213 109 D HA 0.022 4.678 4.640 0.027 0.000 0.205 109 D C -0.490 175.848 176.300 0.063 0.000 0.961 109 D CA 1.418 55.411 54.000 -0.012 0.000 0.853 109 D CB 0.370 41.228 40.800 0.097 0.000 0.967 109 D HN 0.430 nan 8.370 nan 0.000 0.496 110 Y N -2.587 117.653 120.300 -0.100 0.000 2.670 110 Y HA 0.597 5.163 4.550 0.026 0.000 0.334 110 Y C -1.283 174.562 175.900 -0.092 0.000 1.185 110 Y CA -1.402 56.631 58.100 -0.113 0.000 1.053 110 Y CB 1.002 39.391 38.460 -0.119 0.000 1.298 110 Y HN -0.347 nan 8.280 nan 0.000 0.459 111 V N 1.902 121.837 119.914 0.036 0.000 2.513 111 V HA 0.208 4.345 4.120 0.027 0.000 0.299 111 V C -0.415 175.682 176.094 0.004 0.000 1.035 111 V CA -0.298 62.004 62.300 0.004 0.000 0.889 111 V CB 1.740 33.555 31.823 -0.013 0.000 0.988 111 V HN 0.988 nan 8.190 nan 0.000 0.440 112 D N 3.086 123.367 120.400 -0.198 0.000 2.224 112 D HA 0.057 4.714 4.640 0.027 0.000 0.205 112 D C -0.090 175.883 176.300 -0.545 0.000 0.965 112 D CA 1.025 54.732 54.000 -0.488 0.000 0.852 112 D CB 0.270 40.388 40.800 -1.137 0.000 0.947 112 D HN 0.227 nan 8.370 nan 0.000 0.494 113 L N -0.414 120.570 121.223 -0.398 0.000 2.493 113 L HA 0.400 4.757 4.340 0.027 0.000 0.265 113 L C -2.166 174.711 176.870 0.012 0.000 0.954 113 L CA -1.041 53.713 54.840 -0.143 0.000 0.844 113 L CB 1.623 43.671 42.059 -0.019 0.000 1.302 113 L HN -0.199 nan 8.230 nan 0.000 0.405 114 Y N 5.045 125.282 120.300 -0.105 0.000 2.376 114 Y HA 0.797 5.362 4.550 0.024 0.000 0.340 114 Y C -1.388 174.484 175.900 -0.045 0.000 0.965 114 Y CA -1.110 56.936 58.100 -0.090 0.000 1.078 114 Y CB 1.544 39.950 38.460 -0.090 0.000 1.193 114 Y HN 0.586 nan 8.280 nan 0.000 0.452 115 L N 6.123 127.144 121.223 -0.336 0.000 2.341 115 L HA 0.563 4.919 4.340 0.027 0.000 0.267 115 L C -0.675 175.998 176.870 -0.328 0.000 1.009 115 L CA -1.142 53.547 54.840 -0.250 0.000 0.819 115 L CB 2.458 44.414 42.059 -0.172 0.000 1.323 115 L HN 0.486 nan 8.230 nan 0.000 0.425 116 I N 1.166 121.640 120.570 -0.161 0.000 2.379 116 I HA 0.006 4.192 4.170 0.027 0.000 0.290 116 I C 1.262 177.394 176.117 0.024 0.000 1.063 116 I CA 0.146 61.409 61.300 -0.061 0.000 1.351 116 I CB 0.726 38.709 38.000 -0.028 0.000 1.410 116 I HN 0.694 nan 8.210 nan 0.000 0.505 117 H N 3.863 122.942 119.070 0.015 0.000 2.387 117 H HA -0.100 4.473 4.556 0.027 0.000 0.299 117 H C 0.794 176.164 175.328 0.070 0.000 1.099 117 H CA 1.147 57.230 56.048 0.059 0.000 1.315 117 H CB 0.465 30.353 29.762 0.210 0.000 1.380 117 H HN 0.584 nan 8.280 nan 0.000 0.513 118 S N -1.765 114.083 115.700 0.246 0.000 2.543 118 S HA 0.156 4.643 4.470 0.027 0.000 0.274 118 S C -2.404 172.297 174.600 0.167 0.000 1.149 118 S CA -1.163 57.116 58.200 0.131 0.000 0.866 118 S CB 1.848 64.972 63.200 -0.126 0.000 1.111 118 S HN 0.000 nan 8.310 nan 0.000 0.457 119 P HA 0.084 nan 4.420 nan 0.000 0.233 119 P C 0.331 177.516 177.300 -0.192 0.000 1.167 119 P CA 0.549 63.531 63.100 -0.197 0.000 0.770 119 P CB -0.138 31.126 31.700 -0.727 0.000 0.837 120 M N 0.591 119.972 119.600 -0.364 0.000 2.775 120 M HA 0.120 4.617 4.480 0.027 0.000 0.313 120 M C 0.110 176.125 176.300 -0.475 0.000 1.429 120 M CA 0.006 54.813 55.300 -0.821 0.000 1.494 120 M CB -0.318 31.637 32.600 -1.074 0.000 1.274 120 M HN -0.188 nan 8.290 nan 0.000 0.491 121 S N 2.447 118.087 115.700 -0.099 0.000 2.558 121 S HA 0.266 4.753 4.470 0.027 0.000 0.291 121 S C -0.153 174.420 174.600 -0.045 0.000 1.306 121 S CA -0.249 57.873 58.200 -0.130 0.000 1.056 121 S CB 0.551 63.850 63.200 0.165 0.000 0.836 121 S HN 0.382 nan 8.310 nan 0.000 0.504 122 L N 2.032 123.122 121.223 -0.222 0.000 2.333 122 L HA 0.466 4.822 4.340 0.027 0.000 0.263 122 L C 0.235 177.067 176.870 -0.063 0.000 1.014 122 L CA -0.676 54.138 54.840 -0.043 0.000 0.820 122 L CB 1.348 43.335 42.059 -0.119 0.000 1.352 122 L HN 0.585 nan 8.230 nan 0.000 0.421 123 K N 2.666 123.076 120.400 0.018 0.000 2.491 123 K HA 0.052 4.388 4.320 0.027 0.000 0.279 123 K C -2.229 174.334 176.600 -0.061 0.000 1.026 123 K CA -0.974 55.312 56.287 -0.003 0.000 1.070 123 K CB 0.402 32.914 32.500 0.020 0.000 0.887 123 K HN 0.248 nan 8.250 nan 0.000 0.481 124 P HA 0.036 nan 4.420 nan 0.000 0.265 124 P C -0.325 176.935 177.300 -0.067 0.000 1.187 124 P CA 0.201 63.248 63.100 -0.089 0.000 0.766 124 P CB 0.761 32.453 31.700 -0.013 0.000 0.820 125 G N 1.476 110.210 108.800 -0.109 0.000 2.337 125 G HA2 0.079 4.056 3.960 0.027 0.000 0.298 125 G HA3 0.079 4.056 3.960 0.027 0.000 0.298 125 G C -0.052 174.854 174.900 0.010 0.000 1.335 125 G CA -0.454 44.639 45.100 -0.012 0.000 0.875 125 G HN 0.260 nan 8.290 nan 0.000 0.579 126 E N -0.310 119.967 120.200 0.128 0.000 2.170 126 E HA 0.108 4.474 4.350 0.027 0.000 0.191 126 E C 1.116 177.840 176.600 0.207 0.000 0.981 126 E CA 0.802 57.343 56.400 0.235 0.000 0.830 126 E CB 0.129 29.949 29.700 0.201 0.000 0.775 126 E HN 0.585 nan 8.360 nan 0.000 0.470 127 E N 0.098 120.377 120.200 0.132 0.000 2.366 127 E HA -0.045 4.321 4.350 0.027 0.000 0.266 127 E C 0.495 177.191 176.600 0.160 0.000 1.015 127 E CA -0.023 56.454 56.400 0.129 0.000 0.906 127 E CB 0.476 30.235 29.700 0.099 0.000 0.979 127 E HN -0.051 nan 8.360 nan 0.000 0.443 128 L N 3.245 124.579 121.223 0.184 0.000 2.217 128 L HA 0.070 4.426 4.340 0.027 0.000 0.211 128 L C 0.988 178.100 176.870 0.403 0.000 1.107 128 L CA 1.304 56.310 54.840 0.276 0.000 0.783 128 L CB -0.330 41.714 42.059 -0.026 0.000 0.919 128 L HN 0.524 nan 8.230 nan 0.000 0.442 129 S N 0.993 116.847 115.700 0.258 0.000 2.252 129 S HA 0.382 4.868 4.470 0.027 0.000 0.187 129 S C -2.607 172.105 174.600 0.187 0.000 1.587 129 S CA -1.300 57.065 58.200 0.274 0.000 1.215 129 S CB 0.470 63.833 63.200 0.271 0.000 1.085 129 S HN -0.074 nan 8.310 nan 0.000 0.466 130 P HA 0.265 nan 4.420 nan 0.000 0.276 130 P C -0.470 176.875 177.300 0.075 0.000 1.243 130 P CA -0.034 63.124 63.100 0.097 0.000 0.768 130 P CB 0.951 32.694 31.700 0.071 0.000 0.856 131 T N -0.466 114.116 114.554 0.047 0.000 2.893 131 T HA 0.519 4.886 4.350 0.027 0.000 0.291 131 T C -0.112 174.583 174.700 -0.007 0.000 1.028 131 T CA -0.829 61.278 62.100 0.011 0.000 0.995 131 T CB 1.362 70.242 68.868 0.019 0.000 1.051 131 T HN 0.299 nan 8.240 nan 0.000 0.470 132 D N 1.194 121.573 120.400 -0.036 0.000 2.348 132 D HA 0.180 4.837 4.640 0.027 0.000 0.272 132 D C 1.036 177.320 176.300 -0.027 0.000 1.237 132 D CA -0.570 53.408 54.000 -0.036 0.000 1.042 132 D CB 0.196 40.961 40.800 -0.059 0.000 1.117 132 D HN 0.702 nan 8.370 nan 0.000 0.548 133 E N -1.436 118.748 120.200 -0.028 0.000 2.347 133 E HA -0.081 4.285 4.350 0.027 0.000 0.196 133 E C 0.534 177.118 176.600 -0.026 0.000 1.008 133 E CA 0.666 57.053 56.400 -0.021 0.000 0.852 133 E CB -0.396 29.293 29.700 -0.020 0.000 0.783 133 E HN 0.365 nan 8.360 nan 0.000 0.505 134 N N -0.492 118.185 118.700 -0.038 0.000 2.251 134 N HA 0.115 4.872 4.740 0.027 0.000 0.217 134 N C 0.262 175.745 175.510 -0.045 0.000 1.124 134 N CA 0.285 53.310 53.050 -0.042 0.000 0.843 134 N CB 1.327 39.782 38.487 -0.052 0.000 1.024 134 N HN 0.171 nan 8.380 nan 0.000 0.501 135 G N 1.138 109.916 108.800 -0.036 0.000 2.179 135 G HA2 -0.331 3.645 3.960 0.027 0.000 0.257 135 G HA3 -0.331 3.645 3.960 0.027 0.000 0.257 135 G C -0.370 174.500 174.900 -0.051 0.000 1.010 135 G CA 0.246 45.328 45.100 -0.030 0.000 0.736 135 G HN 0.334 nan 8.290 nan 0.000 0.513 136 K N 0.192 120.542 120.400 -0.084 0.000 2.185 136 K HA 0.601 4.938 4.320 0.027 0.000 0.269 136 K C 0.446 176.957 176.600 -0.149 0.000 0.987 136 K CA -1.055 55.145 56.287 -0.144 0.000 0.865 136 K CB 2.657 35.038 32.500 -0.197 0.000 1.090 136 K HN 0.012 nan 8.250 nan 0.000 0.450 137 V N 4.284 124.102 119.914 -0.159 0.000 2.599 137 V HA -0.009 4.127 4.120 0.027 0.000 0.300 137 V C 0.501 176.487 176.094 -0.181 0.000 1.034 137 V CA 0.050 62.312 62.300 -0.064 0.000 1.115 137 V CB -0.100 31.762 31.823 0.066 0.000 0.934 137 V HN 0.596 nan 8.190 nan 0.000 0.485 138 I N 5.871 126.413 120.570 -0.047 0.000 2.352 138 I HA 0.328 4.514 4.170 0.027 0.000 0.290 138 I C 0.201 176.401 176.117 0.138 0.000 1.036 138 I CA 0.190 61.449 61.300 -0.067 0.000 1.336 138 I CB 0.193 38.181 38.000 -0.020 0.000 1.407 138 I HN 0.432 nan 8.210 nan 0.000 0.497 139 F N 3.805 123.763 119.950 0.013 0.000 2.375 139 F HA 0.323 4.861 4.527 0.017 0.000 0.313 139 F C 0.453 176.246 175.800 -0.011 0.000 1.176 139 F CA -0.580 57.433 58.000 0.021 0.000 1.142 139 F CB 0.986 39.901 39.000 -0.142 0.000 1.275 139 F HN 0.433 nan 8.300 nan 0.000 0.544 140 D N 0.360 120.892 120.400 0.221 0.000 2.645 140 D HA 0.456 5.112 4.640 0.027 0.000 0.228 140 D C -1.363 174.992 176.300 0.092 0.000 1.148 140 D CA -0.455 53.610 54.000 0.109 0.000 0.860 140 D CB 1.944 42.782 40.800 0.064 0.000 1.548 140 D HN 0.208 nan 8.370 nan 0.000 0.460 141 I N 2.077 122.686 120.570 0.065 0.000 2.330 141 I HA 0.440 4.627 4.170 0.027 0.000 0.289 141 I C -0.632 175.525 176.117 0.066 0.000 1.001 141 I CA -0.548 60.785 61.300 0.055 0.000 1.193 141 I CB 1.644 39.663 38.000 0.031 0.000 1.345 141 I HN 0.107 nan 8.210 nan 0.000 0.461 142 V N 4.345 124.309 119.914 0.083 0.000 2.760 142 V HA 0.305 4.442 4.120 0.027 0.000 0.309 142 V C -0.672 175.460 176.094 0.063 0.000 1.077 142 V CA -0.823 61.528 62.300 0.086 0.000 0.910 142 V CB 2.328 34.232 31.823 0.135 0.000 1.008 142 V HN 0.598 nan 8.190 nan 0.000 0.424 143 D N 3.278 123.710 120.400 0.054 0.000 2.359 143 D HA 0.196 4.852 4.640 0.027 0.000 0.250 143 D C 1.110 177.441 176.300 0.051 0.000 1.264 143 D CA 0.124 54.150 54.000 0.042 0.000 0.911 143 D CB 0.893 41.719 40.800 0.043 0.000 1.056 143 D HN 0.492 nan 8.370 nan 0.000 0.499 144 L N 2.675 123.916 121.223 0.031 0.000 2.261 144 L HA -0.224 4.133 4.340 0.027 0.000 0.216 144 L C 2.319 179.263 176.870 0.124 0.000 1.114 144 L CA 0.513 55.378 54.840 0.042 0.000 0.777 144 L CB -0.246 41.820 42.059 0.012 0.000 0.910 144 L HN 0.526 nan 8.230 nan 0.000 0.440 145 C N -0.581 118.784 119.300 0.107 0.000 2.435 145 C HA -0.122 4.354 4.460 0.027 0.000 0.279 145 C C 3.025 178.125 174.990 0.184 0.000 1.321 145 C CA 1.419 60.529 59.018 0.155 0.000 1.752 145 C CB -0.926 26.870 27.740 0.094 0.000 1.959 145 C HN 0.682 nan 8.230 nan 0.000 0.500 146 T N -2.187 112.442 114.554 0.125 0.000 2.942 146 T HA -0.105 4.262 4.350 0.027 0.000 0.265 146 T C 1.526 176.293 174.700 0.112 0.000 1.062 146 T CA 1.997 64.159 62.100 0.104 0.000 1.139 146 T CB -0.652 68.261 68.868 0.076 0.000 0.883 146 T HN 0.449 nan 8.240 nan 0.000 0.468 147 T N 0.386 115.014 114.554 0.123 0.000 2.777 147 T HA -0.047 4.319 4.350 0.027 0.000 0.266 147 T C 1.412 176.200 174.700 0.147 0.000 1.040 147 T CA 0.950 63.116 62.100 0.110 0.000 1.141 147 T CB -0.519 68.374 68.868 0.042 0.000 0.868 147 T HN 0.551 nan 8.240 nan 0.000 0.444 148 W N 2.045 123.355 121.300 0.018 0.000 2.358 148 W HA -0.119 4.555 4.660 0.024 0.000 0.303 148 W C 1.909 178.458 176.519 0.050 0.000 1.208 148 W CA 1.159 58.522 57.345 0.030 0.000 1.274 148 W CB -0.106 29.375 29.460 0.035 0.000 1.138 148 W HN 0.403 nan 8.180 nan 0.000 0.515 149 E N 0.245 120.494 120.200 0.081 0.000 2.085 149 E HA -0.216 4.150 4.350 0.027 0.000 0.194 149 E C 2.341 178.896 176.600 -0.075 0.000 0.994 149 E CA 1.624 58.020 56.400 -0.007 0.000 0.801 149 E CB -0.408 29.324 29.700 0.053 0.000 0.743 149 E HN 0.228 nan 8.360 nan 0.000 0.453 150 A N 0.687 123.483 122.820 -0.040 0.000 1.969 150 A HA -0.149 4.187 4.320 0.027 0.000 0.218 150 A C 2.090 179.621 177.584 -0.089 0.000 1.169 150 A CA 1.026 53.043 52.037 -0.034 0.000 0.635 150 A CB -0.206 18.806 19.000 0.020 0.000 0.810 150 A HN 0.127 nan 8.150 nan 0.000 0.445 151 M N -0.504 118.979 119.600 -0.194 0.000 2.132 151 M HA -0.104 4.392 4.480 0.027 0.000 0.263 151 M C 1.856 177.948 176.300 -0.346 0.000 1.065 151 M CA 1.352 56.479 55.300 -0.289 0.000 1.122 151 M CB -1.273 30.995 32.600 -0.554 0.000 1.365 151 M HN 0.523 nan 8.290 nan 0.000 0.411 152 E N 0.672 120.620 120.200 -0.421 0.000 2.153 152 E HA -0.207 4.160 4.350 0.027 0.000 0.194 152 E C 2.023 178.619 176.600 -0.006 0.000 0.988 152 E CA 1.191 57.505 56.400 -0.143 0.000 0.811 152 E CB -0.175 29.465 29.700 -0.100 0.000 0.746 152 E HN 0.513 nan 8.360 nan 0.000 0.466 153 K N 0.747 121.113 120.400 -0.057 0.000 2.097 153 K HA -0.118 4.218 4.320 0.027 0.000 0.205 153 K C 2.048 178.626 176.600 -0.038 0.000 1.050 153 K CA 1.461 57.733 56.287 -0.025 0.000 0.938 153 K CB -0.366 32.117 32.500 -0.030 0.000 0.718 153 K HN 0.126 nan 8.250 nan 0.000 0.442 154 C N 1.595 120.853 119.300 -0.069 0.000 2.435 154 C HA 0.003 4.479 4.460 0.027 0.000 0.279 154 C C 2.729 177.660 174.990 -0.098 0.000 1.321 154 C CA 1.000 59.965 59.018 -0.088 0.000 1.752 154 C CB -0.652 27.027 27.740 -0.101 0.000 1.959 154 C HN 0.631 nan 8.230 nan 0.000 0.500 155 K N 0.709 121.044 120.400 -0.109 0.000 2.103 155 K HA -0.116 4.221 4.320 0.027 0.000 0.204 155 K C 1.457 178.003 176.600 -0.090 0.000 1.052 155 K CA 1.448 57.644 56.287 -0.152 0.000 0.945 155 K CB -0.176 32.137 32.500 -0.313 0.000 0.722 155 K HN 0.324 nan 8.250 nan 0.000 0.443 156 D N 0.596 120.998 120.400 0.003 0.000 2.144 156 D HA -0.100 4.556 4.640 0.027 0.000 0.200 156 D C 1.484 177.780 176.300 -0.007 0.000 0.978 156 D CA 1.234 55.260 54.000 0.043 0.000 0.833 156 D CB -0.006 40.841 40.800 0.078 0.000 0.961 156 D HN 0.360 nan 8.370 nan 0.000 0.470 157 A N -0.270 122.533 122.820 -0.028 0.000 2.235 157 A HA 0.339 4.675 4.320 0.027 0.000 0.208 157 A C 1.782 179.335 177.584 -0.052 0.000 1.172 157 A CA 1.158 53.173 52.037 -0.037 0.000 0.786 157 A CB -0.343 18.631 19.000 -0.043 0.000 0.804 157 A HN 0.255 nan 8.150 nan 0.000 0.479 158 G N -1.083 107.677 108.800 -0.067 0.000 2.162 158 G HA2 -0.297 3.679 3.960 0.027 0.000 0.260 158 G HA3 -0.297 3.679 3.960 0.027 0.000 0.260 158 G C 0.766 175.621 174.900 -0.075 0.000 0.976 158 G CA 0.616 45.663 45.100 -0.088 0.000 0.655 158 G HN 0.505 nan 8.290 nan 0.000 0.533 159 L N -0.431 120.746 121.223 -0.075 0.000 2.313 159 L HA 0.476 4.832 4.340 0.027 0.000 0.214 159 L C 1.522 178.345 176.870 -0.079 0.000 1.119 159 L CA 1.130 55.926 54.840 -0.074 0.000 0.809 159 L CB -0.020 41.960 42.059 -0.132 0.000 0.933 159 L HN 0.576 nan 8.230 nan 0.000 0.449 160 A N -0.738 122.023 122.820 -0.099 0.000 2.375 160 A HA 0.414 4.751 4.320 0.027 0.000 0.295 160 A C 0.437 177.951 177.584 -0.117 0.000 1.066 160 A CA -0.656 51.327 52.037 -0.091 0.000 0.722 160 A CB 1.083 20.027 19.000 -0.093 0.000 1.206 160 A HN -0.143 nan 8.150 nan 0.000 0.435 161 K N 0.634 120.947 120.400 -0.145 0.000 2.211 161 K HA 0.079 4.415 4.320 0.027 0.000 0.203 161 K C 0.290 176.810 176.600 -0.134 0.000 1.050 161 K CA 1.041 57.183 56.287 -0.242 0.000 0.945 161 K CB 0.038 32.221 32.500 -0.528 0.000 0.732 161 K HN 0.546 nan 8.250 nan 0.000 0.451 162 S N -0.104 115.530 115.700 -0.109 0.000 2.564 162 S HA 0.614 5.100 4.470 0.027 0.000 0.274 162 S C -0.609 173.985 174.600 -0.010 0.000 1.124 162 S CA -0.937 57.256 58.200 -0.012 0.000 0.869 162 S CB 2.001 65.255 63.200 0.090 0.000 1.105 162 S HN 0.228 nan 8.310 nan 0.000 0.472 163 I N -0.754 119.827 120.570 0.019 0.000 2.730 163 I HA 1.032 5.218 4.170 0.027 0.000 0.298 163 I C 0.057 176.329 176.117 0.258 0.000 1.089 163 I CA -0.772 60.561 61.300 0.056 0.000 1.041 163 I CB 1.927 39.816 38.000 -0.185 0.000 1.235 163 I HN 0.748 nan 8.210 nan 0.000 0.423 164 G N 3.233 112.189 108.800 0.259 0.000 2.782 164 G HA2 0.726 4.702 3.960 0.027 0.000 0.304 164 G HA3 0.726 4.702 3.960 0.027 0.000 0.304 164 G C -1.112 173.825 174.900 0.060 0.000 1.315 164 G CA -0.234 44.989 45.100 0.204 0.000 0.791 164 G HN 1.064 nan 8.290 nan 0.000 0.519 165 V N -3.083 116.712 119.914 -0.197 0.000 3.158 165 V HA 0.958 5.095 4.120 0.027 0.000 0.311 165 V C -0.369 175.536 176.094 -0.314 0.000 1.181 165 V CA -0.646 61.366 62.300 -0.480 0.000 1.054 165 V CB 1.426 32.482 31.823 -1.279 0.000 1.085 165 V HN 1.333 nan 8.190 nan 0.000 0.446 166 S N 0.995 116.534 115.700 -0.267 0.000 2.540 166 S HA 0.549 5.035 4.470 0.027 0.000 0.275 166 S C -0.182 174.533 174.600 0.192 0.000 1.123 166 S CA -0.084 58.120 58.200 0.006 0.000 0.907 166 S CB 0.971 64.195 63.200 0.040 0.000 1.081 166 S HN 1.259 nan 8.310 nan 0.000 0.476 167 N N 1.186 120.017 118.700 0.220 0.000 2.747 167 N HA -0.157 4.599 4.740 0.027 0.000 0.249 167 N C -0.936 174.695 175.510 0.202 0.000 1.107 167 N CA 0.981 54.139 53.050 0.181 0.000 0.707 167 N CB -1.666 36.894 38.487 0.120 0.000 1.054 167 N HN 0.615 nan 8.380 nan 0.000 0.555 168 F N 0.989 120.889 119.950 -0.083 0.000 2.397 168 F HA 0.296 4.838 4.527 0.025 0.000 0.331 168 F C 1.327 177.069 175.800 -0.097 0.000 1.090 168 F CA -1.111 56.824 58.000 -0.108 0.000 1.065 168 F CB 0.955 39.900 39.000 -0.091 0.000 1.184 168 F HN 0.028 nan 8.300 nan 0.000 0.499 169 N N 1.624 120.301 118.700 -0.038 0.000 2.491 169 N HA 0.275 5.031 4.740 0.027 0.000 0.279 169 N C 0.779 176.231 175.510 -0.096 0.000 1.236 169 N CA -0.820 52.193 53.050 -0.062 0.000 0.982 169 N CB 0.432 38.840 38.487 -0.133 0.000 1.194 169 N HN 0.540 nan 8.380 nan 0.000 0.582 170 R N -0.259 120.102 120.500 -0.233 0.000 2.096 170 R HA -0.179 4.178 4.340 0.027 0.000 0.240 170 R C 1.963 178.018 176.300 -0.409 0.000 1.139 170 R CA 1.585 57.388 56.100 -0.494 0.000 0.952 170 R CB -0.201 29.553 30.300 -0.909 0.000 0.854 170 R HN 0.749 nan 8.270 nan 0.000 0.436 171 R N 0.449 120.745 120.500 -0.341 0.000 2.081 171 R HA -0.177 4.179 4.340 0.027 0.000 0.235 171 R C 2.232 178.428 176.300 -0.173 0.000 1.131 171 R CA 2.032 57.985 56.100 -0.245 0.000 0.960 171 R CB -0.164 30.006 30.300 -0.217 0.000 0.856 171 R HN 0.395 nan 8.270 nan 0.000 0.436 172 Q N 0.261 119.946 119.800 -0.192 0.000 2.084 172 Q HA -0.113 4.243 4.340 0.027 0.000 0.202 172 Q C 2.277 178.278 176.000 0.002 0.000 0.978 172 Q CA 1.507 57.177 55.803 -0.221 0.000 0.844 172 Q CB -0.029 28.377 28.738 -0.554 0.000 0.898 172 Q HN 0.389 nan 8.270 nan 0.000 0.426 173 L N 0.497 121.783 121.223 0.105 0.000 2.017 173 L HA -0.224 4.133 4.340 0.027 0.000 0.208 173 L C 2.125 179.048 176.870 0.088 0.000 1.073 173 L CA 1.350 56.294 54.840 0.173 0.000 0.745 173 L CB -0.340 41.886 42.059 0.279 0.000 0.894 173 L HN 0.300 nan 8.230 nan 0.000 0.432 174 E N -0.360 119.875 120.200 0.057 0.000 2.153 174 E HA -0.287 4.079 4.350 0.027 0.000 0.194 174 E C 2.147 178.746 176.600 -0.003 0.000 0.988 174 E CA 1.264 57.694 56.400 0.050 0.000 0.811 174 E CB -0.129 29.563 29.700 -0.014 0.000 0.746 174 E HN 0.454 nan 8.360 nan 0.000 0.466 175 M N 0.725 120.307 119.600 -0.031 0.000 2.108 175 M HA -0.200 4.297 4.480 0.027 0.000 0.261 175 M C 1.768 178.044 176.300 -0.041 0.000 1.066 175 M CA 1.531 56.808 55.300 -0.038 0.000 1.107 175 M CB 0.047 32.614 32.600 -0.055 0.000 1.356 175 M HN 0.069 nan 8.290 nan 0.000 0.406 176 I N 0.914 121.437 120.570 -0.078 0.000 2.193 176 I HA -0.233 3.953 4.170 0.027 0.000 0.240 176 I C 2.445 178.477 176.117 -0.142 0.000 1.084 176 I CA 1.284 62.469 61.300 -0.192 0.000 1.365 176 I CB -1.512 36.206 38.000 -0.470 0.000 1.064 176 I HN 0.419 nan 8.210 nan 0.000 0.410 177 L N 0.751 121.915 121.223 -0.098 0.000 2.127 177 L HA -0.221 4.135 4.340 0.027 0.000 0.211 177 L C 1.532 178.395 176.870 -0.011 0.000 1.089 177 L CA 1.210 56.024 54.840 -0.044 0.000 0.757 177 L CB -0.530 41.532 42.059 0.006 0.000 0.899 177 L HN 0.339 nan 8.230 nan 0.000 0.434 178 N N -0.342 118.354 118.700 -0.005 0.000 2.280 178 N HA 0.006 4.763 4.740 0.027 0.000 0.192 178 N C 0.359 175.872 175.510 0.006 0.000 1.109 178 N CA 0.157 53.210 53.050 0.004 0.000 0.855 178 N CB 0.210 38.701 38.487 0.006 0.000 0.974 178 N HN 0.238 nan 8.380 nan 0.000 0.482 179 K N 2.533 122.937 120.400 0.006 0.000 2.447 179 K HA 0.080 4.416 4.320 0.027 0.000 0.281 179 K C -2.410 174.208 176.600 0.030 0.000 1.031 179 K CA -1.134 55.168 56.287 0.025 0.000 1.019 179 K CB 0.470 33.000 32.500 0.050 0.000 0.918 179 K HN -0.117 nan 8.250 nan 0.000 0.476 180 P HA 0.037 nan 4.420 nan 0.000 0.267 180 P C 0.029 177.343 177.300 0.024 0.000 1.205 180 P CA 0.442 63.554 63.100 0.020 0.000 0.765 180 P CB 0.777 32.487 31.700 0.016 0.000 0.828 181 G N 1.934 110.742 108.800 0.014 0.000 2.176 181 G HA2 -0.268 3.708 3.960 0.027 0.000 0.252 181 G HA3 -0.268 3.708 3.960 0.027 0.000 0.252 181 G C -0.106 174.800 174.900 0.011 0.000 1.024 181 G CA -0.218 44.886 45.100 0.005 0.000 0.755 181 G HN 0.609 nan 8.290 nan 0.000 0.507 182 L N -0.191 121.050 121.223 0.031 0.000 2.499 182 L HA 0.562 4.918 4.340 0.027 0.000 0.273 182 L C 1.427 178.295 176.870 -0.002 0.000 1.195 182 L CA 1.231 56.111 54.840 0.067 0.000 0.882 182 L CB 0.749 42.861 42.059 0.088 0.000 1.133 182 L HN 0.230 nan 8.230 nan 0.000 0.483 183 K N 3.529 123.894 120.400 -0.058 0.000 2.190 183 K HA 0.128 4.464 4.320 0.027 0.000 0.202 183 K C -0.543 175.842 176.600 -0.357 0.000 1.045 183 K CA 0.277 56.371 56.287 -0.323 0.000 0.976 183 K CB 0.170 32.319 32.500 -0.585 0.000 0.849 183 K HN 0.636 nan 8.250 nan 0.000 0.468 184 Y N 1.623 122.031 120.300 0.181 0.000 2.350 184 Y HA 0.331 4.897 4.550 0.026 0.000 0.338 184 Y C -0.605 175.530 175.900 0.392 0.000 0.961 184 Y CA -1.286 56.944 58.100 0.216 0.000 1.100 184 Y CB 1.834 40.378 38.460 0.139 0.000 1.179 184 Y HN -0.224 nan 8.280 nan 0.000 0.454 185 K N 4.332 124.961 120.400 0.383 0.000 2.202 185 K HA 0.274 4.610 4.320 0.027 0.000 0.264 185 K C -2.611 174.156 176.600 0.278 0.000 1.010 185 K CA -1.742 54.676 56.287 0.219 0.000 0.940 185 K CB 0.333 32.885 32.500 0.086 0.000 0.983 185 K HN 0.269 nan 8.250 nan 0.000 0.475 186 P HA -0.080 nan 4.420 nan 0.000 0.271 186 P C 0.673 178.018 177.300 0.074 0.000 1.216 186 P CA -0.227 62.917 63.100 0.074 0.000 0.771 186 P CB 0.666 32.170 31.700 -0.326 0.000 0.864 187 V N 1.010 120.997 119.914 0.123 0.000 2.719 187 V HA -0.019 4.117 4.120 0.027 0.000 0.252 187 V C 0.818 176.928 176.094 0.026 0.000 1.065 187 V CA 1.174 63.514 62.300 0.068 0.000 1.086 187 V CB -1.196 30.684 31.823 0.096 0.000 0.700 187 V HN 0.730 nan 8.190 nan 0.000 0.467 188 C N -1.036 118.276 119.300 0.019 0.000 3.332 188 C HA 0.787 5.263 4.460 0.027 0.000 0.329 188 C C -1.002 173.962 174.990 -0.043 0.000 1.434 188 C CA -0.615 58.400 59.018 -0.004 0.000 1.314 188 C CB 1.136 28.895 27.740 0.031 0.000 1.664 188 C HN 0.415 nan 8.230 nan 0.000 0.457 189 N N 1.077 119.758 118.700 -0.031 0.000 2.558 189 N HA 0.281 5.038 4.740 0.027 0.000 0.285 189 N C -1.384 174.130 175.510 0.007 0.000 1.112 189 N CA 0.080 53.104 53.050 -0.042 0.000 0.857 189 N CB 1.595 40.074 38.487 -0.014 0.000 1.376 189 N HN 0.915 nan 8.380 nan 0.000 0.526 190 Q N 3.119 122.941 119.800 0.037 0.000 2.314 190 Q HA 0.478 4.835 4.340 0.027 0.000 0.257 190 Q C -0.595 175.519 176.000 0.191 0.000 0.975 190 Q CA -0.465 55.409 55.803 0.118 0.000 0.933 190 Q CB 0.592 29.418 28.738 0.147 0.000 1.195 190 Q HN 0.495 nan 8.270 nan 0.000 0.426 191 V N 0.505 120.447 119.914 0.047 0.000 3.130 191 V HA 0.521 4.658 4.120 0.027 0.000 0.310 191 V C -0.645 174.945 176.094 -0.839 0.000 1.158 191 V CA -1.231 60.972 62.300 -0.162 0.000 1.029 191 V CB 1.769 33.520 31.823 -0.119 0.000 1.057 191 V HN 0.845 nan 8.190 nan 0.000 0.436 192 E N 0.530 120.034 120.200 -1.160 0.000 2.366 192 E HA 0.393 4.759 4.350 0.027 0.000 0.266 192 E C -0.943 175.340 176.600 -0.527 0.000 1.015 192 E CA -0.067 55.722 56.400 -1.017 0.000 0.906 192 E CB 0.721 30.313 29.700 -0.179 0.000 0.979 192 E HN 0.991 nan 8.360 nan 0.000 0.443 193 C N 5.802 124.905 119.300 -0.328 0.000 2.871 193 C HA 0.610 5.087 4.460 0.027 0.000 0.378 193 C C -1.732 173.235 174.990 -0.038 0.000 1.052 193 C CA -0.349 58.480 59.018 -0.315 0.000 1.250 193 C CB 0.021 27.605 27.740 -0.260 0.000 1.689 193 C HN 1.066 nan 8.230 nan 0.000 0.506 194 H N 2.428 121.556 119.070 0.098 0.000 2.917 194 H HA 0.484 5.056 4.556 0.027 0.000 0.299 194 H C -2.916 172.513 175.328 0.168 0.000 1.418 194 H CA -1.222 54.916 56.048 0.149 0.000 1.138 194 H CB 0.042 29.906 29.762 0.170 0.000 1.830 194 H HN 0.082 nan 8.280 nan 0.000 0.514 195 P HA -0.121 nan 4.420 nan 0.000 0.221 195 P C 0.340 177.827 177.300 0.311 0.000 1.145 195 P CA 1.545 64.686 63.100 0.069 0.000 0.795 195 P CB 0.012 31.593 31.700 -0.198 0.000 0.775 196 Y N -3.200 117.373 120.300 0.455 0.000 2.461 196 Y HA 0.245 4.811 4.550 0.027 0.000 0.277 196 Y C 0.656 176.736 175.900 0.301 0.000 1.182 196 Y CA -0.521 57.789 58.100 0.350 0.000 1.276 196 Y CB 0.133 38.806 38.460 0.356 0.000 1.087 196 Y HN -0.116 nan 8.280 nan 0.000 0.519 197 F N 1.728 121.686 119.950 0.013 0.000 3.271 197 F HA 0.059 4.602 4.527 0.026 0.000 0.432 197 F C -0.003 175.669 175.800 -0.213 0.000 1.038 197 F CA -0.865 57.029 58.000 -0.178 0.000 1.301 197 F CB -0.053 38.727 39.000 -0.366 0.000 2.756 197 F HN -0.035 nan 8.300 nan 0.000 0.651 198 N N 1.672 120.360 118.700 -0.019 0.000 2.515 198 N HA -0.074 4.683 4.740 0.027 0.000 0.185 198 N C 0.535 175.934 175.510 -0.185 0.000 1.109 198 N CA 0.341 53.363 53.050 -0.048 0.000 0.903 198 N CB -0.047 38.535 38.487 0.158 0.000 0.969 198 N HN 0.418 nan 8.380 nan 0.000 0.450 199 R N -0.378 119.935 120.500 -0.311 0.000 3.502 199 R HA -0.186 4.171 4.340 0.027 0.000 0.266 199 R C 0.869 177.066 176.300 -0.172 0.000 1.077 199 R CA 0.856 56.776 56.100 -0.300 0.000 0.718 199 R CB -3.038 27.021 30.300 -0.402 0.000 1.120 199 R HN 0.717 nan 8.270 nan 0.000 0.457 200 S N -0.268 115.358 115.700 -0.123 0.000 2.374 200 S HA -0.212 4.275 4.470 0.027 0.000 0.227 200 S C 1.707 176.211 174.600 -0.161 0.000 1.037 200 S CA 1.337 59.471 58.200 -0.110 0.000 1.024 200 S CB -0.012 63.148 63.200 -0.066 0.000 0.861 200 S HN 0.521 nan 8.310 nan 0.000 0.456 201 K N 0.657 120.895 120.400 -0.269 0.000 2.026 201 K HA 0.063 4.399 4.320 0.027 0.000 0.208 201 K C 2.174 178.543 176.600 -0.385 0.000 1.048 201 K CA 1.278 57.240 56.287 -0.542 0.000 0.929 201 K CB -0.478 31.338 32.500 -1.140 0.000 0.713 201 K HN 0.259 nan 8.250 nan 0.000 0.439 202 L N 1.494 122.622 121.223 -0.159 0.000 2.046 202 L HA -0.137 4.219 4.340 0.027 0.000 0.208 202 L C 1.894 178.834 176.870 0.117 0.000 1.077 202 L CA 1.452 56.389 54.840 0.160 0.000 0.747 202 L CB -0.478 41.657 42.059 0.128 0.000 0.896 202 L HN 0.224 nan 8.230 nan 0.000 0.432 203 L N -0.869 120.346 121.223 -0.013 0.000 2.012 203 L HA -0.267 4.089 4.340 0.027 0.000 0.210 203 L C 2.188 179.047 176.870 -0.019 0.000 1.073 203 L CA 2.038 56.857 54.840 -0.036 0.000 0.748 203 L CB -0.585 41.422 42.059 -0.087 0.000 0.891 203 L HN 0.361 nan 8.230 nan 0.000 0.431 204 D N -0.630 119.757 120.400 -0.021 0.000 2.117 204 D HA -0.237 4.419 4.640 0.027 0.000 0.197 204 D C 1.856 178.184 176.300 0.046 0.000 0.987 204 D CA 1.242 55.237 54.000 -0.008 0.000 0.829 204 D CB -0.223 40.562 40.800 -0.025 0.000 0.961 204 D HN 0.313 nan 8.370 nan 0.000 0.460 205 F N 1.479 121.427 119.950 -0.004 0.000 2.051 205 F HA -0.224 4.319 4.527 0.027 0.000 0.296 205 F C 2.383 178.194 175.800 0.019 0.000 1.122 205 F CA 1.125 59.156 58.000 0.051 0.000 1.201 205 F CB -0.648 38.448 39.000 0.160 0.000 0.978 205 F HN -0.022 nan 8.300 nan 0.000 0.472 206 C N 1.312 120.545 119.300 -0.111 0.000 2.401 206 C HA -0.209 4.267 4.460 0.027 0.000 0.276 206 C C 2.761 177.616 174.990 -0.226 0.000 1.233 206 C CA 1.446 60.335 59.018 -0.215 0.000 1.753 206 C CB -1.217 26.500 27.740 -0.039 0.000 2.029 206 C HN 0.465 nan 8.230 nan 0.000 0.478 207 K N 1.088 121.401 120.400 -0.145 0.000 2.147 207 K HA -0.147 4.189 4.320 0.027 0.000 0.205 207 K C 2.175 178.687 176.600 -0.147 0.000 1.049 207 K CA 1.801 58.015 56.287 -0.121 0.000 0.936 207 K CB -0.298 32.152 32.500 -0.083 0.000 0.722 207 K HN 0.673 nan 8.250 nan 0.000 0.446 208 S N 0.638 116.222 115.700 -0.193 0.000 2.481 208 S HA -0.024 4.463 4.470 0.027 0.000 0.231 208 S C 1.269 175.728 174.600 -0.234 0.000 0.996 208 S CA 0.728 58.818 58.200 -0.185 0.000 0.942 208 S CB 0.141 63.251 63.200 -0.151 0.000 0.768 208 S HN 0.107 nan 8.310 nan 0.000 0.520 209 K N 0.841 121.043 120.400 -0.330 0.000 2.438 209 K HA 0.179 4.515 4.320 0.027 0.000 0.205 209 K C -0.255 176.234 176.600 -0.184 0.000 1.033 209 K CA 0.374 56.492 56.287 -0.282 0.000 1.089 209 K CB 0.099 32.346 32.500 -0.422 0.000 0.857 209 K HN 0.291 nan 8.250 nan 0.000 0.522 210 D N 1.339 121.647 120.400 -0.155 0.000 2.772 210 D HA -0.183 4.473 4.640 0.027 0.000 0.233 210 D C -0.887 175.353 176.300 -0.100 0.000 1.143 210 D CA 0.532 54.467 54.000 -0.109 0.000 0.700 210 D CB -1.409 39.342 40.800 -0.083 0.000 1.076 210 D HN 0.329 nan 8.370 nan 0.000 0.430 211 I N 0.120 120.617 120.570 -0.121 0.000 2.377 211 I HA 0.280 4.466 4.170 0.027 0.000 0.293 211 I C 0.619 176.693 176.117 -0.072 0.000 0.987 211 I CA -1.183 60.062 61.300 -0.092 0.000 1.185 211 I CB 1.880 39.815 38.000 -0.109 0.000 1.341 211 I HN -0.241 nan 8.210 nan 0.000 0.455 212 V N 7.115 127.001 119.914 -0.048 0.000 2.530 212 V HA 0.164 4.300 4.120 0.027 0.000 0.282 212 V C 0.127 176.203 176.094 -0.029 0.000 1.048 212 V CA -0.377 61.900 62.300 -0.039 0.000 0.997 212 V CB 1.463 33.271 31.823 -0.026 0.000 0.987 212 V HN 0.474 nan 8.190 nan 0.000 0.477 213 L N 6.464 127.665 121.223 -0.038 0.000 2.265 213 L HA 0.497 4.853 4.340 0.027 0.000 0.288 213 L C -0.554 176.299 176.870 -0.029 0.000 1.058 213 L CA -0.182 54.637 54.840 -0.036 0.000 0.809 213 L CB 1.249 43.273 42.059 -0.058 0.000 1.179 213 L HN 0.444 nan 8.230 nan 0.000 0.429 214 V N 5.215 125.127 119.914 -0.003 0.000 2.370 214 V HA 0.522 4.658 4.120 0.027 0.000 0.283 214 V C 0.397 176.501 176.094 0.016 0.000 1.023 214 V CA -0.617 61.697 62.300 0.023 0.000 0.857 214 V CB 1.344 33.214 31.823 0.078 0.000 0.985 214 V HN 0.866 nan 8.190 nan 0.000 0.443 215 A N 5.883 128.701 122.820 -0.003 0.000 2.289 215 A HA 0.727 5.064 4.320 0.027 0.000 0.298 215 A C -0.614 177.018 177.584 0.079 0.000 1.208 215 A CA -0.358 51.665 52.037 -0.023 0.000 0.845 215 A CB 0.095 19.075 19.000 -0.034 0.000 1.125 215 A HN 0.988 nan 8.150 nan 0.000 0.517 216 Y N 0.041 120.376 120.300 0.058 0.000 2.528 216 Y HA 0.603 5.170 4.550 0.028 0.000 0.335 216 Y C 0.691 176.672 175.900 0.135 0.000 1.093 216 Y CA -0.555 57.585 58.100 0.067 0.000 1.134 216 Y CB 1.327 39.818 38.460 0.053 0.000 1.253 216 Y HN 0.704 nan 8.280 nan 0.000 0.478 217 S N -0.225 115.718 115.700 0.405 0.000 3.561 217 S HA -0.295 4.191 4.470 0.027 0.000 0.318 217 S C 1.083 175.827 174.600 0.241 0.000 1.181 217 S CA 0.676 59.060 58.200 0.306 0.000 0.916 217 S CB -1.565 61.924 63.200 0.481 0.000 0.966 217 S HN 1.143 nan 8.310 nan 0.000 0.550 218 A N -0.540 122.390 122.820 0.184 0.000 2.125 218 A HA 0.159 4.496 4.320 0.027 0.000 0.219 218 A C 1.396 179.041 177.584 0.102 0.000 1.156 218 A CA 1.315 53.451 52.037 0.165 0.000 0.671 218 A CB -0.105 18.962 19.000 0.111 0.000 0.794 218 A HN 0.474 nan 8.150 nan 0.000 0.459 219 L N -1.399 119.846 121.223 0.037 0.000 2.818 219 L HA 0.387 4.743 4.340 0.027 0.000 0.243 219 L C 1.389 178.181 176.870 -0.129 0.000 1.185 219 L CA 0.891 55.718 54.840 -0.023 0.000 0.988 219 L CB 0.146 42.204 42.059 -0.002 0.000 1.292 219 L HN 0.494 nan 8.230 nan 0.000 0.519 220 G N -0.752 107.915 108.800 -0.221 0.000 2.141 220 G HA2 -0.184 3.792 3.960 0.027 0.000 0.231 220 G HA3 -0.184 3.792 3.960 0.027 0.000 0.231 220 G C 0.310 174.741 174.900 -0.783 0.000 0.984 220 G CA 0.696 45.459 45.100 -0.562 0.000 0.660 220 G HN 0.927 nan 8.290 nan 0.000 0.525 221 S N -2.227 113.267 115.700 -0.343 0.000 3.832 221 S HA -0.217 4.269 4.470 0.027 0.000 0.719 221 S C 0.559 175.072 174.600 -0.146 0.000 1.382 221 S CA 1.373 59.457 58.200 -0.192 0.000 1.406 221 S CB -0.920 62.157 63.200 -0.205 0.000 0.425 221 S HN 1.223 nan 8.310 nan 0.000 0.834 222 Q N 0.748 120.526 119.800 -0.037 0.000 2.403 222 Q HA 0.245 4.601 4.340 0.027 0.000 0.203 222 Q C 0.536 176.553 176.000 0.028 0.000 0.932 222 Q CA 0.361 56.160 55.803 -0.007 0.000 0.945 222 Q CB -0.090 28.665 28.738 0.029 0.000 1.045 222 Q HN 0.639 nan 8.270 nan 0.000 0.511 223 R N 1.813 122.333 120.500 0.034 0.000 3.322 223 R HA -0.154 4.203 4.340 0.027 0.000 0.253 223 R C -0.611 175.771 176.300 0.137 0.000 0.987 223 R CA 0.374 56.528 56.100 0.089 0.000 0.666 223 R CB -1.701 28.618 30.300 0.032 0.000 1.072 223 R HN 0.273 nan 8.270 nan 0.000 0.447 224 D N 1.074 121.612 120.400 0.230 0.000 2.382 224 D HA -0.001 4.655 4.640 0.027 0.000 0.259 224 D C 0.897 177.258 176.300 0.102 0.000 1.224 224 D CA 0.115 54.245 54.000 0.217 0.000 0.894 224 D CB 0.943 42.031 40.800 0.480 0.000 1.127 224 D HN -0.042 nan 8.370 nan 0.000 0.487 225 K N 2.854 123.257 120.400 0.006 0.000 2.520 225 K HA -0.093 4.244 4.320 0.027 0.000 0.197 225 K C 1.707 178.214 176.600 -0.155 0.000 1.043 225 K CA 0.588 56.852 56.287 -0.038 0.000 0.944 225 K CB -0.030 32.447 32.500 -0.039 0.000 0.770 225 K HN 0.413 nan 8.250 nan 0.000 0.480 226 R N -1.539 118.725 120.500 -0.393 0.000 2.161 226 R HA -0.049 4.308 4.340 0.027 0.000 0.213 226 R C 0.508 176.413 176.300 -0.658 0.000 1.055 226 R CA 1.321 56.962 56.100 -0.765 0.000 0.996 226 R CB 0.172 29.616 30.300 -1.428 0.000 0.901 226 R HN 0.334 nan 8.270 nan 0.000 0.456 227 W N -2.141 119.267 121.300 0.181 0.000 2.079 227 W HA 0.356 5.032 4.660 0.026 0.000 0.285 227 W C -0.644 175.991 176.519 0.193 0.000 0.891 227 W CA -0.400 57.078 57.345 0.222 0.000 1.308 227 W CB 0.187 29.956 29.460 0.514 0.000 1.047 227 W HN -0.362 nan 8.180 nan 0.000 0.522 228 V N 2.342 122.462 119.914 0.344 0.000 2.483 228 V HA 0.197 4.333 4.120 0.027 0.000 0.297 228 V C -0.529 175.671 176.094 0.178 0.000 1.027 228 V CA -0.685 61.796 62.300 0.301 0.000 0.855 228 V CB 1.808 33.839 31.823 0.347 0.000 0.995 228 V HN -0.104 nan 8.190 nan 0.000 0.424 229 D N 7.913 128.402 120.400 0.149 0.000 2.382 229 D HA 0.135 4.792 4.640 0.027 0.000 0.259 229 D C -1.077 175.284 176.300 0.101 0.000 1.224 229 D CA -1.688 52.366 54.000 0.091 0.000 0.894 229 D CB 1.692 42.526 40.800 0.057 0.000 1.127 229 D HN 0.254 nan 8.370 nan 0.000 0.487 230 P HA -0.136 nan 4.420 nan 0.000 0.223 230 P C 0.584 177.923 177.300 0.065 0.000 1.144 230 P CA 0.729 63.870 63.100 0.068 0.000 0.783 230 P CB 0.341 32.065 31.700 0.041 0.000 0.771 231 N N -0.179 118.553 118.700 0.052 0.000 2.463 231 N HA -0.013 4.743 4.740 0.027 0.000 0.181 231 N C 0.588 176.124 175.510 0.044 0.000 1.078 231 N CA 0.304 53.376 53.050 0.037 0.000 0.902 231 N CB -0.078 38.418 38.487 0.015 0.000 0.970 231 N HN 0.243 nan 8.380 nan 0.000 0.451 232 S N 2.160 117.906 115.700 0.076 0.000 2.562 232 S HA 0.209 4.696 4.470 0.027 0.000 0.281 232 S C -2.428 172.258 174.600 0.143 0.000 1.333 232 S CA -1.185 57.065 58.200 0.082 0.000 1.052 232 S CB 0.734 64.016 63.200 0.136 0.000 0.884 232 S HN 0.044 nan 8.310 nan 0.000 0.506 233 P HA 0.094 nan 4.420 nan 0.000 0.266 233 P C -0.592 176.917 177.300 0.347 0.000 1.195 233 P CA -0.372 62.832 63.100 0.173 0.000 0.768 233 P CB 0.296 32.032 31.700 0.060 0.000 0.838 234 V N 5.297 125.362 119.914 0.251 0.000 2.387 234 V HA -0.051 4.086 4.120 0.027 0.000 0.260 234 V C 2.059 178.268 176.094 0.192 0.000 1.054 234 V CA -0.025 62.387 62.300 0.187 0.000 0.967 234 V CB 0.099 31.980 31.823 0.097 0.000 1.036 234 V HN 0.532 nan 8.190 nan 0.000 0.481 235 L N 5.702 127.006 121.223 0.136 0.000 2.013 235 L HA -0.166 4.191 4.340 0.027 0.000 0.212 235 L C 1.873 178.673 176.870 -0.118 0.000 1.073 235 L CA 2.073 56.845 54.840 -0.113 0.000 0.753 235 L CB -0.202 41.706 42.059 -0.252 0.000 0.890 235 L HN 0.612 nan 8.230 nan 0.000 0.432 236 L N -0.885 120.299 121.223 -0.066 0.000 2.622 236 L HA -0.068 4.288 4.340 0.027 0.000 0.233 236 L C 1.565 178.431 176.870 -0.007 0.000 1.156 236 L CA 0.515 55.330 54.840 -0.042 0.000 0.866 236 L CB -0.472 41.567 42.059 -0.033 0.000 0.980 236 L HN 0.396 nan 8.230 nan 0.000 0.448 237 E N -0.535 119.678 120.200 0.022 0.000 2.501 237 E HA -0.003 4.363 4.350 0.027 0.000 0.201 237 E C -0.061 176.578 176.600 0.065 0.000 1.016 237 E CA -0.253 56.173 56.400 0.043 0.000 0.920 237 E CB 0.419 30.154 29.700 0.058 0.000 1.023 237 E HN 0.290 nan 8.360 nan 0.000 0.474 238 D N 1.619 122.058 120.400 0.065 0.000 2.450 238 D HA -0.030 4.627 4.640 0.027 0.000 0.247 238 D C -1.235 175.103 176.300 0.063 0.000 1.162 238 D CA -1.517 52.546 54.000 0.104 0.000 0.879 238 D CB 1.122 41.964 40.800 0.070 0.000 1.163 238 D HN -0.110 nan 8.370 nan 0.000 0.472 239 P HA -0.192 nan 4.420 nan 0.000 0.215 239 P C 1.383 178.705 177.300 0.037 0.000 1.153 239 P CA 0.737 63.865 63.100 0.046 0.000 0.853 239 P CB 0.153 31.881 31.700 0.046 0.000 0.788 240 V N 0.053 119.993 119.914 0.043 0.000 2.358 240 V HA -0.182 3.954 4.120 0.027 0.000 0.246 240 V C 2.797 178.903 176.094 0.020 0.000 1.047 240 V CA 1.379 63.698 62.300 0.031 0.000 1.035 240 V CB -1.159 30.682 31.823 0.031 0.000 0.658 240 V HN 0.018 nan 8.190 nan 0.000 0.452 241 L N -0.827 120.400 121.223 0.006 0.000 2.056 241 L HA -0.191 4.165 4.340 0.027 0.000 0.207 241 L C 2.599 179.475 176.870 0.010 0.000 1.078 241 L CA 1.497 56.334 54.840 -0.006 0.000 0.749 241 L CB -0.647 41.388 42.059 -0.041 0.000 0.901 241 L HN 0.397 nan 8.230 nan 0.000 0.433 242 C N -0.382 118.925 119.300 0.012 0.000 2.435 242 C HA -0.062 4.414 4.460 0.027 0.000 0.279 242 C C 3.092 178.091 174.990 0.014 0.000 1.321 242 C CA 0.585 59.610 59.018 0.011 0.000 1.752 242 C CB -0.933 26.815 27.740 0.013 0.000 1.959 242 C HN 0.596 nan 8.230 nan 0.000 0.500 243 A N 0.245 123.077 122.820 0.020 0.000 1.930 243 A HA -0.059 4.277 4.320 0.027 0.000 0.217 243 A C 2.075 179.676 177.584 0.028 0.000 1.175 243 A CA 1.298 53.346 52.037 0.018 0.000 0.627 243 A CB -0.520 18.492 19.000 0.019 0.000 0.815 243 A HN 0.600 nan 8.150 nan 0.000 0.443 244 L N -0.960 120.295 121.223 0.053 0.000 2.217 244 L HA -0.101 4.256 4.340 0.027 0.000 0.211 244 L C 2.988 179.932 176.870 0.124 0.000 1.107 244 L CA 0.720 55.631 54.840 0.118 0.000 0.783 244 L CB -0.350 41.794 42.059 0.142 0.000 0.919 244 L HN 0.442 nan 8.230 nan 0.000 0.442 245 A N 0.246 123.095 122.820 0.047 0.000 1.873 245 A HA -0.235 4.101 4.320 0.027 0.000 0.215 245 A C 2.368 179.944 177.584 -0.013 0.000 1.186 245 A CA 1.786 53.823 52.037 -0.000 0.000 0.616 245 A CB -0.367 18.626 19.000 -0.012 0.000 0.823 245 A HN 0.319 nan 8.150 nan 0.000 0.442 246 K N 0.100 120.496 120.400 -0.007 0.000 2.211 246 K HA -0.143 4.194 4.320 0.027 0.000 0.203 246 K C 2.075 178.655 176.600 -0.033 0.000 1.050 246 K CA 1.582 57.858 56.287 -0.019 0.000 0.945 246 K CB -0.133 32.360 32.500 -0.013 0.000 0.732 246 K HN 0.474 nan 8.250 nan 0.000 0.451 247 K N -0.254 120.125 120.400 -0.036 0.000 2.031 247 K HA -0.141 4.196 4.320 0.027 0.000 0.205 247 K C 1.444 177.939 176.600 -0.174 0.000 1.049 247 K CA 1.177 57.400 56.287 -0.106 0.000 0.939 247 K CB -0.083 32.338 32.500 -0.131 0.000 0.717 247 K HN 0.325 nan 8.250 nan 0.000 0.438 248 H N 0.470 119.493 119.070 -0.078 0.000 2.539 248 H HA 0.108 4.681 4.556 0.027 0.000 0.267 248 H C 0.064 175.281 175.328 -0.185 0.000 0.982 248 H CA 0.485 56.455 56.048 -0.130 0.000 1.146 248 H CB 0.482 30.114 29.762 -0.217 0.000 1.382 248 H HN 0.167 nan 8.280 nan 0.000 0.577 249 K N 0.566 120.934 120.400 -0.053 0.000 3.117 249 K HA -0.161 4.175 4.320 0.027 0.000 0.269 249 K C 0.241 176.763 176.600 -0.129 0.000 1.098 249 K CA 0.264 56.507 56.287 -0.073 0.000 0.785 249 K CB -0.244 32.224 32.500 -0.054 0.000 1.242 249 K HN 0.177 nan 8.250 nan 0.000 0.491 250 R N -0.874 119.513 120.500 -0.188 0.000 3.310 250 R HA 0.515 4.872 4.340 0.027 0.000 0.214 250 R C 0.515 176.735 176.300 -0.134 0.000 1.680 250 R CA 0.183 56.128 56.100 -0.259 0.000 0.927 250 R CB 0.117 30.044 30.300 -0.622 0.000 2.186 250 R HN 0.271 nan 8.270 nan 0.000 0.538 251 T N -2.037 112.453 114.554 -0.106 0.000 2.916 251 T HA 0.383 4.749 4.350 0.027 0.000 0.292 251 T C -2.278 172.413 174.700 -0.015 0.000 1.055 251 T CA -1.870 60.207 62.100 -0.038 0.000 1.009 251 T CB 2.442 71.304 68.868 -0.009 0.000 1.118 251 T HN 0.045 nan 8.240 nan 0.000 0.497 252 P HA -0.039 nan 4.420 nan 0.000 0.216 252 P C 1.605 178.913 177.300 0.014 0.000 1.150 252 P CA 1.530 64.630 63.100 0.001 0.000 0.837 252 P CB -0.254 31.441 31.700 -0.008 0.000 0.786 253 A N -0.709 122.123 122.820 0.021 0.000 1.898 253 A HA -0.154 4.183 4.320 0.027 0.000 0.216 253 A C 2.062 179.689 177.584 0.071 0.000 1.181 253 A CA 1.335 53.394 52.037 0.038 0.000 0.620 253 A CB -1.568 17.458 19.000 0.044 0.000 0.819 253 A HN 0.068 nan 8.150 nan 0.000 0.442 254 L N 0.000 121.277 121.223 0.090 0.000 2.141 254 L HA -0.108 4.248 4.340 0.027 0.000 0.209 254 L C 2.296 179.334 176.870 0.281 0.000 1.094 254 L CA 1.190 56.138 54.840 0.181 0.000 0.763 254 L CB -0.812 41.356 42.059 0.181 0.000 0.908 254 L HN 0.313 nan 8.230 nan 0.000 0.437 255 I N -0.581 120.107 120.570 0.196 0.000 2.202 255 I HA -0.218 3.969 4.170 0.027 0.000 0.242 255 I C 2.638 178.838 176.117 0.137 0.000 1.091 255 I CA 1.377 62.794 61.300 0.196 0.000 1.368 255 I CB -1.567 36.489 38.000 0.093 0.000 1.058 255 I HN 0.170 nan 8.210 nan 0.000 0.410 256 A N 1.001 123.874 122.820 0.088 0.000 1.902 256 A HA -0.169 4.167 4.320 0.027 0.000 0.217 256 A C 2.422 180.086 177.584 0.133 0.000 1.181 256 A CA 1.408 53.501 52.037 0.093 0.000 0.623 256 A CB -0.863 18.164 19.000 0.045 0.000 0.818 256 A HN 0.386 nan 8.150 nan 0.000 0.443 257 L N -1.435 119.835 121.223 0.079 0.000 2.027 257 L HA -0.147 4.209 4.340 0.027 0.000 0.206 257 L C 2.751 179.588 176.870 -0.055 0.000 1.074 257 L CA 1.670 56.519 54.840 0.015 0.000 0.745 257 L CB -0.365 41.690 42.059 -0.008 0.000 0.898 257 L HN 0.351 nan 8.230 nan 0.000 0.433 258 R N -0.497 119.959 120.500 -0.073 0.000 2.120 258 R HA -0.241 4.115 4.340 0.027 0.000 0.234 258 R C 2.263 178.499 176.300 -0.108 0.000 1.123 258 R CA 1.483 57.447 56.100 -0.227 0.000 0.975 258 R CB -0.801 29.227 30.300 -0.453 0.000 0.866 258 R HN 0.414 nan 8.270 nan 0.000 0.446 259 Y N 0.547 120.785 120.300 -0.104 0.000 2.128 259 Y HA -0.309 4.257 4.550 0.027 0.000 0.284 259 Y C 1.873 177.728 175.900 -0.075 0.000 1.154 259 Y CA 1.848 59.907 58.100 -0.068 0.000 1.149 259 Y CB 0.020 38.464 38.460 -0.026 0.000 0.976 259 Y HN 0.136 nan 8.280 nan 0.000 0.505 260 Q N 0.527 120.203 119.800 -0.207 0.000 2.050 260 Q HA -0.173 4.183 4.340 0.027 0.000 0.202 260 Q C 2.475 178.330 176.000 -0.241 0.000 0.980 260 Q CA 1.724 57.354 55.803 -0.289 0.000 0.840 260 Q CB -0.626 28.037 28.738 -0.125 0.000 0.898 260 Q HN 0.586 nan 8.270 nan 0.000 0.424 261 L N 0.685 121.790 121.223 -0.196 0.000 2.042 261 L HA -0.238 4.119 4.340 0.027 0.000 0.210 261 L C 2.446 179.216 176.870 -0.165 0.000 1.076 261 L CA 1.411 56.145 54.840 -0.178 0.000 0.749 261 L CB -0.469 41.452 42.059 -0.229 0.000 0.893 261 L HN 0.313 nan 8.230 nan 0.000 0.432 262 Q N -0.121 119.567 119.800 -0.186 0.000 2.369 262 Q HA -0.132 4.224 4.340 0.027 0.000 0.206 262 Q C 1.607 177.510 176.000 -0.162 0.000 0.963 262 Q CA 0.683 56.395 55.803 -0.151 0.000 0.894 262 Q CB 0.113 28.775 28.738 -0.127 0.000 0.965 262 Q HN 0.574 nan 8.270 nan 0.000 0.475 263 R N -1.159 119.198 120.500 -0.238 0.000 2.427 263 R HA 0.247 4.603 4.340 0.027 0.000 0.262 263 R C 0.641 176.835 176.300 -0.176 0.000 0.943 263 R CA 0.574 56.534 56.100 -0.233 0.000 1.081 263 R CB 0.252 30.324 30.300 -0.380 0.000 1.166 263 R HN 0.087 nan 8.270 nan 0.000 0.534 264 G N 0.883 109.597 108.800 -0.143 0.000 2.147 264 G HA2 -0.241 3.735 3.960 0.027 0.000 0.244 264 G HA3 -0.241 3.735 3.960 0.027 0.000 0.244 264 G C -0.155 174.683 174.900 -0.104 0.000 1.005 264 G CA 0.181 45.218 45.100 -0.104 0.000 0.713 264 G HN 0.205 nan 8.290 nan 0.000 0.515 265 V N 0.589 120.425 119.914 -0.129 0.000 2.435 265 V HA 0.539 4.675 4.120 0.027 0.000 0.290 265 V C 0.892 176.938 176.094 -0.081 0.000 1.030 265 V CA -0.837 61.397 62.300 -0.109 0.000 0.881 265 V CB 1.920 33.658 31.823 -0.142 0.000 0.983 265 V HN 0.214 nan 8.190 nan 0.000 0.445 266 V N 5.740 125.626 119.914 -0.047 0.000 2.555 266 V HA 0.248 4.384 4.120 0.027 0.000 0.286 266 V C 0.143 176.220 176.094 -0.027 0.000 1.044 266 V CA 0.028 62.315 62.300 -0.021 0.000 1.026 266 V CB 1.567 33.399 31.823 0.015 0.000 0.981 266 V HN 0.598 nan 8.190 nan 0.000 0.480 267 V N 7.238 127.131 119.914 -0.034 0.000 2.459 267 V HA 0.537 4.674 4.120 0.027 0.000 0.295 267 V C -0.533 175.555 176.094 -0.009 0.000 1.029 267 V CA -0.588 61.701 62.300 -0.019 0.000 0.874 267 V CB 1.751 33.558 31.823 -0.026 0.000 0.985 267 V HN 0.654 nan 8.190 nan 0.000 0.438 268 L N 5.411 126.642 121.223 0.012 0.000 2.360 268 L HA 0.893 5.250 4.340 0.027 0.000 0.271 268 L C 0.215 177.118 176.870 0.055 0.000 1.057 268 L CA -0.077 54.768 54.840 0.009 0.000 0.803 268 L CB 1.524 43.594 42.059 0.019 0.000 1.207 268 L HN 0.853 nan 8.230 nan 0.000 0.445 269 A N 3.089 125.943 122.820 0.056 0.000 2.466 269 A HA 0.525 4.861 4.320 0.027 0.000 0.284 269 A C -0.928 176.619 177.584 -0.062 0.000 1.049 269 A CA -0.724 51.355 52.037 0.070 0.000 0.760 269 A CB 1.089 20.214 19.000 0.209 0.000 1.274 269 A HN 0.458 nan 8.150 nan 0.000 0.412 270 K N 1.442 121.782 120.400 -0.101 0.000 2.156 270 K HA 0.716 5.052 4.320 0.027 0.000 0.271 270 K C -0.928 175.658 176.600 -0.023 0.000 0.995 270 K CA 0.028 56.188 56.287 -0.212 0.000 0.890 270 K CB 1.391 33.783 32.500 -0.180 0.000 1.073 270 K HN 0.830 nan 8.250 nan 0.000 0.454 271 S N 4.001 119.754 115.700 0.087 0.000 2.563 271 S HA 0.339 4.825 4.470 0.027 0.000 0.279 271 S C -1.299 173.556 174.600 0.425 0.000 1.155 271 S CA -0.564 57.780 58.200 0.240 0.000 0.928 271 S CB 0.472 63.809 63.200 0.228 0.000 1.107 271 S HN 0.613 nan 8.310 nan 0.000 0.462 272 Y N 3.224 123.566 120.300 0.070 0.000 2.720 272 Y HA 0.385 4.951 4.550 0.027 0.000 0.277 272 Y C 0.914 176.848 175.900 0.057 0.000 1.144 272 Y CA -0.509 57.636 58.100 0.074 0.000 1.221 272 Y CB 0.564 39.035 38.460 0.019 0.000 1.163 272 Y HN 0.584 nan 8.280 nan 0.000 0.537 273 N N 1.202 120.011 118.700 0.181 0.000 2.443 273 N HA 0.013 4.769 4.740 0.027 0.000 0.269 273 N C 0.754 176.315 175.510 0.086 0.000 0.985 273 N CA 0.097 53.215 53.050 0.113 0.000 0.921 273 N CB 1.283 39.831 38.487 0.101 0.000 1.195 273 N HN 0.247 nan 8.380 nan 0.000 0.492 274 E N 2.542 122.775 120.200 0.054 0.000 2.086 274 E HA -0.261 4.105 4.350 0.027 0.000 0.205 274 E C 1.048 177.680 176.600 0.053 0.000 1.027 274 E CA 1.862 58.284 56.400 0.037 0.000 0.830 274 E CB 0.253 29.966 29.700 0.022 0.000 0.751 274 E HN 0.712 nan 8.360 nan 0.000 0.456 275 Q N -0.414 119.419 119.800 0.054 0.000 2.079 275 Q HA -0.114 4.243 4.340 0.027 0.000 0.200 275 Q C 2.373 178.419 176.000 0.078 0.000 0.974 275 Q CA 1.020 56.857 55.803 0.057 0.000 0.840 275 Q CB -0.108 28.657 28.738 0.045 0.000 0.898 275 Q HN 0.221 nan 8.270 nan 0.000 0.430 276 R N 0.149 120.703 120.500 0.090 0.000 2.092 276 R HA -0.060 4.297 4.340 0.027 0.000 0.231 276 R C 2.291 178.690 176.300 0.166 0.000 1.119 276 R CA 0.844 57.012 56.100 0.113 0.000 0.970 276 R CB -0.271 30.093 30.300 0.107 0.000 0.864 276 R HN 0.263 nan 8.270 nan 0.000 0.440 277 I N 0.692 121.368 120.570 0.176 0.000 2.163 277 I HA -0.313 3.874 4.170 0.027 0.000 0.243 277 I C 2.413 178.707 176.117 0.295 0.000 1.085 277 I CA 1.549 63.001 61.300 0.252 0.000 1.347 277 I CB -0.183 37.891 38.000 0.122 0.000 1.044 277 I HN 0.132 nan 8.210 nan 0.000 0.408 278 R N -0.039 120.562 120.500 0.168 0.000 2.115 278 R HA -0.179 4.178 4.340 0.027 0.000 0.230 278 R C 2.257 178.622 176.300 0.109 0.000 1.111 278 R CA 1.000 57.174 56.100 0.123 0.000 0.976 278 R CB -0.336 30.009 30.300 0.075 0.000 0.870 278 R HN 0.489 nan 8.270 nan 0.000 0.445 279 Q N 0.946 120.814 119.800 0.114 0.000 2.079 279 Q HA -0.145 4.211 4.340 0.027 0.000 0.200 279 Q C 1.309 177.375 176.000 0.110 0.000 0.974 279 Q CA 1.378 57.239 55.803 0.096 0.000 0.840 279 Q CB 0.073 28.862 28.738 0.084 0.000 0.898 279 Q HN 0.259 nan 8.270 nan 0.000 0.430 280 N N 0.046 118.842 118.700 0.159 0.000 2.272 280 N HA -0.128 4.629 4.740 0.027 0.000 0.185 280 N C 1.576 177.117 175.510 0.052 0.000 1.014 280 N CA 0.971 54.121 53.050 0.165 0.000 0.870 280 N CB -0.198 38.492 38.487 0.338 0.000 0.975 280 N HN 0.104 nan 8.380 nan 0.000 0.433 281 V N 1.292 121.204 119.914 -0.003 0.000 3.141 281 V HA -0.116 4.021 4.120 0.027 0.000 0.265 281 V C 1.762 177.912 176.094 0.094 0.000 1.126 281 V CA 1.024 63.282 62.300 -0.070 0.000 1.141 281 V CB -0.478 31.264 31.823 -0.135 0.000 0.743 281 V HN 0.374 nan 8.190 nan 0.000 0.492 282 Q N -0.688 119.165 119.800 0.089 0.000 2.482 282 Q HA -0.018 4.339 4.340 0.027 0.000 0.209 282 Q C 2.161 178.254 176.000 0.155 0.000 0.961 282 Q CA 0.510 56.394 55.803 0.136 0.000 0.945 282 Q CB -0.060 28.751 28.738 0.121 0.000 1.012 282 Q HN 0.549 nan 8.270 nan 0.000 0.515 283 V N 0.028 119.946 119.914 0.008 0.000 2.688 283 V HA -0.222 3.914 4.120 0.027 0.000 0.256 283 V C 1.141 177.005 176.094 -0.384 0.000 1.084 283 V CA 1.606 63.798 62.300 -0.180 0.000 1.103 283 V CB -0.375 31.212 31.823 -0.393 0.000 0.688 283 V HN 0.322 nan 8.190 nan 0.000 0.480 284 F N -0.068 119.839 119.950 -0.071 0.000 2.789 284 F HA 0.174 4.718 4.527 0.027 0.000 0.300 284 F C 2.190 177.960 175.800 -0.051 0.000 1.132 284 F CA 0.543 58.486 58.000 -0.095 0.000 1.404 284 F CB -0.007 38.948 39.000 -0.076 0.000 1.114 284 F HN 0.228 nan 8.300 nan 0.000 0.584 285 E N 0.072 120.382 120.200 0.182 0.000 2.371 285 E HA -0.013 4.354 4.350 0.027 0.000 0.194 285 E C 0.037 176.785 176.600 0.247 0.000 1.012 285 E CA 0.396 56.916 56.400 0.200 0.000 0.860 285 E CB 0.156 29.982 29.700 0.210 0.000 0.811 285 E HN 0.415 nan 8.360 nan 0.000 0.502 286 F N -0.085 119.870 119.950 0.009 0.000 2.706 286 F HA 0.564 5.107 4.527 0.027 0.000 0.328 286 F C -1.680 174.096 175.800 -0.040 0.000 1.123 286 F CA -1.487 56.510 58.000 -0.005 0.000 0.978 286 F CB 0.974 39.963 39.000 -0.018 0.000 1.404 286 F HN -0.352 nan 8.300 nan 0.000 0.497 287 Q N 1.257 121.047 119.800 -0.015 0.000 2.359 287 Q HA 0.656 5.013 4.340 0.027 0.000 0.274 287 Q C -1.775 174.207 176.000 -0.029 0.000 1.074 287 Q CA -0.808 54.908 55.803 -0.145 0.000 0.810 287 Q CB 1.999 30.724 28.738 -0.022 0.000 1.342 287 Q HN 0.868 nan 8.270 nan 0.000 0.427 288 L N 1.719 122.886 121.223 -0.094 0.000 2.325 288 L HA 0.669 5.026 4.340 0.027 0.000 0.279 288 L C 0.485 177.412 176.870 0.096 0.000 1.054 288 L CA -0.869 53.982 54.840 0.019 0.000 0.804 288 L CB 1.776 43.841 42.059 0.011 0.000 1.200 288 L HN 0.935 nan 8.230 nan 0.000 0.436 289 T N -0.803 113.853 114.554 0.171 0.000 2.828 289 T HA 0.284 4.650 4.350 0.027 0.000 0.290 289 T C 1.217 175.971 174.700 0.090 0.000 1.019 289 T CA -0.093 62.078 62.100 0.120 0.000 1.031 289 T CB 1.405 70.346 68.868 0.121 0.000 1.001 289 T HN 0.655 nan 8.240 nan 0.000 0.531 290 A N 0.644 123.503 122.820 0.065 0.000 1.940 290 A HA -0.079 4.258 4.320 0.027 0.000 0.219 290 A C 2.337 179.959 177.584 0.064 0.000 1.176 290 A CA 1.267 53.337 52.037 0.055 0.000 0.631 290 A CB -0.829 18.195 19.000 0.039 0.000 0.814 290 A HN 0.858 nan 8.150 nan 0.000 0.446 291 E N 0.421 120.659 120.200 0.064 0.000 2.106 291 E HA -0.136 4.230 4.350 0.027 0.000 0.192 291 E C 1.506 178.151 176.600 0.074 0.000 0.984 291 E CA 1.113 57.550 56.400 0.060 0.000 0.806 291 E CB -0.430 29.301 29.700 0.051 0.000 0.750 291 E HN 0.564 nan 8.360 nan 0.000 0.458 292 D N 0.082 120.542 120.400 0.100 0.000 2.117 292 D HA -0.139 4.518 4.640 0.027 0.000 0.197 292 D C 1.883 178.247 176.300 0.106 0.000 0.987 292 D CA 0.852 54.925 54.000 0.121 0.000 0.829 292 D CB -0.071 40.843 40.800 0.190 0.000 0.961 292 D HN 0.134 nan 8.370 nan 0.000 0.460 293 M N 0.570 120.244 119.600 0.124 0.000 2.117 293 M HA -0.102 4.394 4.480 0.027 0.000 0.262 293 M C 1.993 178.382 176.300 0.149 0.000 1.065 293 M CA 1.166 56.572 55.300 0.176 0.000 1.114 293 M CB -0.690 32.003 32.600 0.155 0.000 1.361 293 M HN 0.004 nan 8.290 nan 0.000 0.408 294 K N 0.109 120.567 120.400 0.097 0.000 2.057 294 K HA -0.070 4.266 4.320 0.027 0.000 0.207 294 K C 2.104 178.736 176.600 0.053 0.000 1.049 294 K CA 1.441 57.773 56.287 0.074 0.000 0.931 294 K CB -0.247 32.285 32.500 0.055 0.000 0.714 294 K HN 0.289 nan 8.250 nan 0.000 0.440 295 A N 1.509 124.355 122.820 0.043 0.000 1.902 295 A HA -0.152 4.184 4.320 0.027 0.000 0.217 295 A C 2.084 179.661 177.584 -0.012 0.000 1.181 295 A CA 1.352 53.403 52.037 0.023 0.000 0.623 295 A CB -0.560 18.458 19.000 0.030 0.000 0.818 295 A HN 0.193 nan 8.150 nan 0.000 0.443 296 I N -0.450 120.082 120.570 -0.063 0.000 2.439 296 I HA -0.164 4.023 4.170 0.027 0.000 0.251 296 I C 1.605 177.593 176.117 -0.216 0.000 1.139 296 I CA 1.027 62.182 61.300 -0.241 0.000 1.438 296 I CB -0.438 37.230 38.000 -0.552 0.000 1.085 296 I HN 0.176 nan 8.210 nan 0.000 0.427 297 D N 1.272 121.652 120.400 -0.034 0.000 2.182 297 D HA -0.131 4.525 4.640 0.027 0.000 0.201 297 D C 2.135 178.466 176.300 0.052 0.000 0.986 297 D CA 1.435 55.483 54.000 0.081 0.000 0.847 297 D CB -0.340 40.536 40.800 0.127 0.000 0.942 297 D HN 0.388 nan 8.370 nan 0.000 0.467 298 G N -0.308 108.512 108.800 0.033 0.000 2.848 298 G HA2 -0.064 3.912 3.960 0.027 0.000 0.208 298 G HA3 -0.064 3.912 3.960 0.027 0.000 0.208 298 G C 1.248 176.181 174.900 0.053 0.000 1.152 298 G CA -0.085 45.039 45.100 0.040 0.000 0.789 298 G HN 0.146 nan 8.290 nan 0.000 0.531 299 L N 0.294 121.557 121.223 0.067 0.000 2.509 299 L HA 0.203 4.560 4.340 0.027 0.000 0.222 299 L C 0.933 177.930 176.870 0.212 0.000 1.123 299 L CA -0.245 54.686 54.840 0.151 0.000 0.856 299 L CB -0.241 41.923 42.059 0.176 0.000 0.985 299 L HN 0.077 nan 8.230 nan 0.000 0.456 300 D N 1.538 122.034 120.400 0.160 0.000 2.531 300 D HA -0.077 4.580 4.640 0.027 0.000 0.239 300 D C 1.050 177.407 176.300 0.094 0.000 1.144 300 D CA 0.328 54.431 54.000 0.172 0.000 0.869 300 D CB 0.666 41.549 40.800 0.138 0.000 1.160 300 D HN 0.320 nan 8.370 nan 0.000 0.484 301 R N 2.846 123.388 120.500 0.070 0.000 2.592 301 R HA 0.114 4.470 4.340 0.027 0.000 0.439 301 R C 0.377 176.626 176.300 -0.085 0.000 0.995 301 R CA -0.509 55.559 56.100 -0.053 0.000 1.141 301 R CB -0.798 29.389 30.300 -0.188 0.000 1.495 301 R HN 0.516 nan 8.270 nan 0.000 0.579 302 N N 0.928 119.630 118.700 0.003 0.000 2.716 302 N HA -0.199 4.558 4.740 0.027 0.000 0.250 302 N C -1.066 174.168 175.510 -0.461 0.000 1.033 302 N CA 0.301 53.278 53.050 -0.121 0.000 0.727 302 N CB -0.316 38.107 38.487 -0.107 0.000 0.950 302 N HN 0.378 nan 8.380 nan 0.000 0.541 303 L N 2.134 123.171 121.223 -0.311 0.000 2.264 303 L HA 0.324 4.680 4.340 0.027 0.000 0.289 303 L C -0.359 176.299 176.870 -0.353 0.000 1.044 303 L CA -0.441 54.162 54.840 -0.394 0.000 0.807 303 L CB 0.702 42.599 42.059 -0.270 0.000 1.192 303 L HN 0.121 nan 8.230 nan 0.000 0.425 304 H N 5.048 123.786 119.070 -0.554 0.000 2.581 304 H HA 0.159 4.731 4.556 0.027 0.000 0.308 304 H C -0.270 175.020 175.328 -0.063 0.000 1.040 304 H CA -0.645 55.207 56.048 -0.327 0.000 1.231 304 H CB 0.713 30.231 29.762 -0.407 0.000 1.396 304 H HN 0.631 nan 8.280 nan 0.000 0.467 305 Y N 1.562 122.088 120.300 0.377 0.000 2.224 305 Y HA -0.190 4.376 4.550 0.026 0.000 0.289 305 Y C 0.941 177.061 175.900 0.368 0.000 1.146 305 Y CA 0.815 59.102 58.100 0.312 0.000 1.182 305 Y CB -0.012 38.620 38.460 0.287 0.000 0.983 305 Y HN 0.538 nan 8.280 nan 0.000 0.524 306 F N 1.662 121.865 119.950 0.422 0.000 2.467 306 F HA 0.167 4.709 4.527 0.025 0.000 0.362 306 F C 0.442 176.451 175.800 0.348 0.000 1.090 306 F CA -0.896 57.319 58.000 0.358 0.000 1.202 306 F CB 0.293 39.468 39.000 0.291 0.000 1.113 306 F HN -0.176 nan 8.300 nan 0.000 0.541 307 N N 3.787 122.316 118.700 -0.285 0.000 2.434 307 N HA -0.009 4.748 4.740 0.027 0.000 0.273 307 N C 0.053 175.150 175.510 -0.689 0.000 1.210 307 N CA 0.148 53.021 53.050 -0.294 0.000 0.992 307 N CB 0.322 38.771 38.487 -0.063 0.000 1.355 307 N HN 0.609 nan 8.380 nan 0.000 0.495 308 S N 0.360 115.866 115.700 -0.323 0.000 2.582 308 S HA 0.113 4.599 4.470 0.027 0.000 0.234 308 S C 0.770 175.551 174.600 0.302 0.000 0.961 308 S CA -0.530 57.696 58.200 0.043 0.000 0.953 308 S CB 0.414 63.906 63.200 0.487 0.000 0.800 308 S HN 0.282 nan 8.310 nan 0.000 0.471 309 D N 2.729 123.206 120.400 0.128 0.000 2.178 309 D HA -0.098 4.558 4.640 0.027 0.000 0.201 309 D C 2.007 178.327 176.300 0.034 0.000 0.980 309 D CA 1.428 55.465 54.000 0.062 0.000 0.842 309 D CB -0.390 40.423 40.800 0.021 0.000 0.948 309 D HN 0.533 nan 8.370 nan 0.000 0.472 310 S N -0.769 114.987 115.700 0.093 0.000 2.442 310 S HA -0.122 4.364 4.470 0.027 0.000 0.236 310 S C 1.367 175.907 174.600 -0.101 0.000 1.007 310 S CA 0.655 58.840 58.200 -0.024 0.000 0.965 310 S CB -0.302 62.862 63.200 -0.059 0.000 0.773 310 S HN 0.144 nan 8.310 nan 0.000 0.504 311 F N 0.982 121.024 119.950 0.154 0.000 2.695 311 F HA 0.552 5.092 4.527 0.021 0.000 0.303 311 F C 2.174 177.924 175.800 -0.083 0.000 1.091 311 F CA -0.095 58.049 58.000 0.239 0.000 1.300 311 F CB -0.377 38.810 39.000 0.312 0.000 1.071 311 F HN 0.236 nan 8.300 nan 0.000 0.578 312 A N 0.184 122.792 122.820 -0.353 0.000 2.084 312 A HA -0.233 4.103 4.320 0.027 0.000 0.221 312 A C 2.258 179.603 177.584 -0.397 0.000 1.161 312 A CA 2.173 53.588 52.037 -1.037 0.000 0.653 312 A CB -0.946 17.690 19.000 -0.607 0.000 0.802 312 A HN 0.376 nan 8.150 nan 0.000 0.457 313 S N -1.317 114.348 115.700 -0.059 0.000 2.527 313 S HA -0.007 4.480 4.470 0.027 0.000 0.222 313 S C 0.841 175.561 174.600 0.200 0.000 0.985 313 S CA -0.109 58.140 58.200 0.081 0.000 0.921 313 S CB -0.474 62.792 63.200 0.111 0.000 0.772 313 S HN 0.648 nan 8.310 nan 0.000 0.529 314 H N 3.771 122.886 119.070 0.074 0.000 2.886 314 H HA 0.162 4.732 4.556 0.024 0.000 0.329 314 H C -1.926 173.352 175.328 -0.083 0.000 1.044 314 H CA -1.363 54.532 56.048 -0.255 0.000 1.456 314 H CB 1.139 30.505 29.762 -0.660 0.000 1.464 314 H HN 0.010 nan 8.280 nan 0.000 0.573 315 P HA -0.109 nan 4.420 nan 0.000 0.218 315 P C 0.364 177.749 177.300 0.142 0.000 1.146 315 P CA 1.525 64.655 63.100 0.049 0.000 0.813 315 P CB 0.260 31.934 31.700 -0.044 0.000 0.778 316 N N -2.903 116.007 118.700 0.350 0.000 2.230 316 N HA 0.018 4.775 4.740 0.027 0.000 0.202 316 N C -0.070 175.388 175.510 -0.087 0.000 1.119 316 N CA -0.438 52.625 53.050 0.022 0.000 0.851 316 N CB -0.203 38.212 38.487 -0.121 0.000 0.990 316 N HN 0.125 nan 8.380 nan 0.000 0.497 317 Y N 3.278 123.524 120.300 -0.089 0.000 2.852 317 Y HA -0.043 4.522 4.550 0.025 0.000 0.343 317 Y C -1.316 174.492 175.900 -0.152 0.000 1.280 317 Y CA -1.259 56.776 58.100 -0.109 0.000 1.604 317 Y CB 0.851 39.330 38.460 0.031 0.000 1.216 317 Y HN 0.201 nan 8.280 nan 0.000 0.541 318 P HA -0.177 nan 4.420 nan 0.000 0.225 318 P C 0.117 177.154 177.300 -0.438 0.000 1.156 318 P CA 1.418 64.184 63.100 -0.556 0.000 0.787 318 P CB 0.087 31.401 31.700 -0.643 0.000 0.802 319 Y N -0.091 119.901 120.300 -0.513 0.000 2.496 319 Y HA 0.214 4.782 4.550 0.030 0.000 0.313 319 Y C 2.259 178.205 175.900 0.076 0.000 1.184 319 Y CA -0.402 57.584 58.100 -0.188 0.000 1.275 319 Y CB -0.901 37.459 38.460 -0.167 0.000 1.103 319 Y HN -0.046 nan 8.280 nan 0.000 0.513 320 S N -0.710 115.113 115.700 0.206 0.000 2.414 320 S HA -0.040 4.446 4.470 0.027 0.000 0.227 320 S C 0.390 175.061 174.600 0.118 0.000 1.022 320 S CA 0.555 58.882 58.200 0.211 0.000 0.958 320 S CB 0.014 63.311 63.200 0.163 0.000 0.797 320 S HN 0.365 nan 8.310 nan 0.000 0.493 321 D N 0.889 121.328 120.400 0.065 0.000 2.388 321 D HA 0.245 4.902 4.640 0.027 0.000 0.254 321 D C 0.913 177.258 176.300 0.074 0.000 1.111 321 D CA -0.348 53.659 54.000 0.012 0.000 0.993 321 D CB 0.428 41.166 40.800 -0.103 0.000 1.118 321 D HN 0.075 nan 8.370 nan 0.000 0.502 322 E N -0.637 119.601 120.200 0.062 0.000 2.265 322 E HA -0.056 4.310 4.350 0.027 0.000 0.196 322 E C -0.228 176.554 176.600 0.303 0.000 0.996 322 E CA 0.953 57.456 56.400 0.172 0.000 0.832 322 E CB -0.055 29.763 29.700 0.197 0.000 0.756 322 E HN 0.533 nan 8.360 nan 0.000 0.491 323 Y N 0.000 120.321 120.300 0.035 0.000 2.660 323 Y HA 0.000 4.567 4.550 0.028 0.000 0.201 323 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 323 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758