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 1xf0_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEXXXSKA 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 0.000 175.908 176.000 -0.154 0.000 1.003 5 Q CA 0.000 55.721 55.803 -0.137 0.000 1.022 5 Q CB 0.000 28.619 28.738 -0.198 0.000 1.108 6 Q N 1.309 120.962 119.800 -0.245 0.000 2.262 6 Q HA 0.254 4.599 4.340 0.008 0.000 0.272 6 Q C -1.012 174.981 176.000 -0.013 0.000 1.076 6 Q CA 0.227 55.947 55.803 -0.137 0.000 0.905 6 Q CB 0.749 29.389 28.738 -0.163 0.000 1.182 6 Q HN 0.245 nan 8.270 nan 0.000 0.390 7 C N 2.208 121.530 119.300 0.036 0.000 2.802 7 C HA 0.650 5.115 4.460 0.008 0.000 0.307 7 C C -0.062 175.020 174.990 0.153 0.000 1.222 7 C CA -0.956 58.125 59.018 0.106 0.000 1.580 7 C CB 1.574 29.415 27.740 0.168 0.000 2.119 7 C HN 0.686 nan 8.230 nan 0.000 0.479 8 V N 0.350 120.336 119.914 0.119 0.000 2.612 8 V HA 0.559 4.683 4.120 0.008 0.000 0.301 8 V C -0.227 175.889 176.094 0.035 0.000 1.046 8 V CA -0.770 61.579 62.300 0.081 0.000 0.946 8 V CB 1.190 33.017 31.823 0.007 0.000 1.003 8 V HN 0.860 nan 8.190 nan 0.000 0.459 9 K N 3.358 123.701 120.400 -0.096 0.000 2.276 9 K HA 0.497 4.822 4.320 0.008 0.000 0.285 9 K C -0.547 175.876 176.600 -0.295 0.000 1.062 9 K CA -0.530 55.455 56.287 -0.504 0.000 0.918 9 K CB 0.633 32.813 32.500 -0.532 0.000 1.055 9 K HN 0.744 nan 8.250 nan 0.000 0.477 10 L N 3.305 124.362 121.223 -0.276 0.000 2.464 10 L HA 0.034 4.379 4.340 0.008 0.000 0.264 10 L C 1.557 178.351 176.870 -0.126 0.000 1.199 10 L CA -0.451 54.315 54.840 -0.122 0.000 0.818 10 L CB 0.323 42.372 42.059 -0.016 0.000 1.102 10 L HN 0.784 nan 8.230 nan 0.000 0.473 11 N N 0.080 118.742 118.700 -0.063 0.000 2.609 11 N HA -0.180 4.565 4.740 0.008 0.000 0.190 11 N C 0.574 176.066 175.510 -0.030 0.000 1.157 11 N CA 0.881 53.902 53.050 -0.049 0.000 0.918 11 N CB -0.378 38.095 38.487 -0.024 0.000 0.978 11 N HN 0.678 nan 8.380 nan 0.000 0.448 12 D N -2.318 118.060 120.400 -0.035 0.000 2.395 12 D HA 0.199 4.844 4.640 0.008 0.000 0.213 12 D C 1.218 177.411 176.300 -0.179 0.000 1.110 12 D CA 0.116 54.090 54.000 -0.045 0.000 0.835 12 D CB -0.347 40.456 40.800 0.007 0.000 0.965 12 D HN 0.250 nan 8.370 nan 0.000 0.505 13 G N 0.022 108.686 108.800 -0.227 0.000 2.199 13 G HA2 -0.264 3.700 3.960 0.008 0.000 0.254 13 G HA3 -0.264 3.700 3.960 0.008 0.000 0.254 13 G C 0.215 174.853 174.900 -0.436 0.000 0.982 13 G CA 0.118 45.020 45.100 -0.330 0.000 0.632 13 G HN 0.529 nan 8.290 nan 0.000 0.529 14 H N -0.734 118.226 119.070 -0.182 0.000 2.546 14 H HA 0.604 5.165 4.556 0.008 0.000 0.365 14 H C -0.180 175.006 175.328 -0.235 0.000 1.220 14 H CA 0.013 56.020 56.048 -0.068 0.000 1.386 14 H CB 0.607 30.399 29.762 0.051 0.000 1.510 14 H HN 0.114 nan 8.280 nan 0.000 0.591 15 F N 1.076 121.172 119.950 0.243 0.000 2.469 15 F HA 0.306 4.838 4.527 0.008 0.000 0.332 15 F C 0.506 176.344 175.800 0.063 0.000 1.103 15 F CA -0.643 57.429 58.000 0.119 0.000 0.979 15 F CB 1.496 40.548 39.000 0.086 0.000 1.137 15 F HN 0.211 nan 8.300 nan 0.000 0.463 16 M N 5.949 125.556 119.600 0.012 0.000 2.253 16 M HA 0.542 5.027 4.480 0.008 0.000 0.314 16 M C -2.917 173.253 176.300 -0.215 0.000 1.019 16 M CA -1.973 53.017 55.300 -0.515 0.000 0.932 16 M CB 2.141 34.339 32.600 -0.670 0.000 1.606 16 M HN 0.169 nan 8.290 nan 0.000 0.430 17 P HA -0.017 nan 4.420 nan 0.000 0.268 17 P C 0.798 178.192 177.300 0.157 0.000 1.204 17 P CA -0.303 62.835 63.100 0.063 0.000 0.768 17 P CB 0.584 32.375 31.700 0.151 0.000 0.842 18 V N 1.607 121.616 119.914 0.157 0.000 3.041 18 V HA 0.014 4.139 4.120 0.008 0.000 0.260 18 V C 0.656 176.833 176.094 0.139 0.000 1.105 18 V CA 0.990 63.377 62.300 0.146 0.000 1.125 18 V CB -0.850 31.062 31.823 0.147 0.000 0.730 18 V HN 0.283 nan 8.190 nan 0.000 0.479 19 L N 1.875 123.223 121.223 0.209 0.000 2.313 19 L HA 0.927 5.272 4.340 0.008 0.000 0.283 19 L C 0.107 177.080 176.870 0.172 0.000 1.013 19 L CA 0.065 54.991 54.840 0.142 0.000 0.816 19 L CB 1.052 43.179 42.059 0.114 0.000 1.236 19 L HN 0.196 nan 8.230 nan 0.000 0.419 20 G N 3.240 112.089 108.800 0.082 0.000 2.481 20 G HA2 0.484 4.449 3.960 0.008 0.000 0.315 20 G HA3 0.484 4.449 3.960 0.008 0.000 0.315 20 G C -1.847 173.247 174.900 0.324 0.000 1.231 20 G CA -0.512 44.557 45.100 -0.051 0.000 0.968 20 G HN 0.466 nan 8.290 nan 0.000 0.482 21 F N 1.803 121.827 119.950 0.124 0.000 2.415 21 F HA 0.653 5.185 4.527 0.008 0.000 0.348 21 F C 0.549 176.331 175.800 -0.029 0.000 1.119 21 F CA -1.216 56.669 58.000 -0.192 0.000 1.069 21 F CB 1.555 40.266 39.000 -0.481 0.000 1.124 21 F HN 0.529 nan 8.300 nan 0.000 0.472 22 G N 3.114 111.472 108.800 -0.736 0.000 2.333 22 G HA2 0.355 4.320 3.960 0.008 0.000 0.290 22 G HA3 0.355 4.320 3.960 0.008 0.000 0.290 22 G C 0.579 174.994 174.900 -0.809 0.000 1.150 22 G CA 0.052 44.840 45.100 -0.520 0.000 0.895 22 G HN 0.864 nan 8.290 nan 0.000 0.444 23 T N -0.110 114.229 114.554 -0.358 0.000 3.065 23 T HA 0.067 4.422 4.350 0.008 0.000 0.252 23 T C 0.600 175.299 174.700 -0.003 0.000 1.099 23 T CA -0.064 61.972 62.100 -0.106 0.000 1.063 23 T CB -0.185 68.779 68.868 0.160 0.000 0.948 23 T HN 0.340 nan 8.240 nan 0.000 0.506 24 Y N 2.592 122.651 120.300 -0.402 0.000 2.377 24 Y HA 0.535 5.090 4.550 0.008 0.000 0.330 24 Y C -0.020 175.628 175.900 -0.420 0.000 1.108 24 Y CA -1.191 56.568 58.100 -0.569 0.000 1.308 24 Y CB 0.203 37.961 38.460 -1.171 0.000 1.216 24 Y HN 0.388 nan 8.280 nan 0.000 0.518 25 A N 7.881 129.976 122.820 -1.208 0.000 2.515 25 A HA 0.690 5.015 4.320 0.008 0.000 0.296 25 A C -2.802 174.072 177.584 -1.184 0.000 1.094 25 A CA -1.978 49.368 52.037 -1.152 0.000 0.718 25 A CB 1.027 19.338 19.000 -1.147 0.000 1.307 25 A HN 0.596 nan 8.150 nan 0.000 0.408 26 P HA 0.097 nan 4.420 nan 0.000 0.266 26 P C -2.012 175.154 177.300 -0.225 0.000 1.186 26 P CA -0.453 62.463 63.100 -0.307 0.000 0.767 26 P CB -0.080 31.506 31.700 -0.190 0.000 0.820 27 P HA -0.159 nan 4.420 nan 0.000 0.222 27 P C 0.657 177.929 177.300 -0.047 0.000 1.142 27 P CA 1.240 64.318 63.100 -0.036 0.000 0.788 27 P CB -0.024 31.690 31.700 0.024 0.000 0.767 33 K N 2.479 122.882 120.400 0.004 0.000 2.026 33 K HA 0.252 4.577 4.320 0.008 0.000 0.208 33 K C 2.077 178.566 176.600 -0.185 0.000 1.048 33 K CA 1.947 58.211 56.287 -0.039 0.000 0.929 33 K CB -1.032 31.524 32.500 0.092 0.000 0.713 33 K HN 0.470 nan 8.250 nan 0.000 0.439 34 A N 0.929 123.704 122.820 -0.074 0.000 1.903 34 A HA -0.232 4.093 4.320 0.008 0.000 0.219 34 A C 2.124 179.668 177.584 -0.067 0.000 1.191 34 A CA 2.067 54.065 52.037 -0.065 0.000 0.638 34 A CB -0.994 18.065 19.000 0.099 0.000 0.823 34 A HN 0.393 nan 8.150 nan 0.000 0.451 35 L N 0.107 121.306 121.223 -0.040 0.000 1.971 35 L HA -0.217 4.128 4.340 0.008 0.000 0.215 35 L C 2.401 179.224 176.870 -0.078 0.000 1.072 35 L CA 2.979 57.794 54.840 -0.042 0.000 0.758 35 L CB -0.840 41.202 42.059 -0.029 0.000 0.889 35 L HN 0.649 nan 8.230 nan 0.000 0.433 36 E N -0.700 119.441 120.200 -0.100 0.000 2.051 36 E HA -0.208 4.147 4.350 0.008 0.000 0.192 36 E C 2.008 178.514 176.600 -0.157 0.000 0.991 36 E CA 2.353 58.687 56.400 -0.110 0.000 0.799 36 E CB -0.190 29.452 29.700 -0.097 0.000 0.748 36 E HN 0.525 nan 8.360 nan 0.000 0.449 37 V N -1.399 118.372 119.914 -0.240 0.000 2.719 37 V HA -0.066 4.059 4.120 0.008 0.000 0.252 37 V C 2.147 178.054 176.094 -0.311 0.000 1.065 37 V CA 1.670 63.797 62.300 -0.287 0.000 1.086 37 V CB -0.637 30.902 31.823 -0.474 0.000 0.700 37 V HN 0.135 nan 8.190 nan 0.000 0.467 38 T N 0.496 114.944 114.554 -0.177 0.000 2.777 38 T HA -0.101 4.254 4.350 0.008 0.000 0.266 38 T C 1.883 176.458 174.700 -0.208 0.000 1.040 38 T CA 1.984 63.990 62.100 -0.156 0.000 1.141 38 T CB -0.268 68.641 68.868 0.067 0.000 0.868 38 T HN 0.550 nan 8.240 nan 0.000 0.444 39 K N 0.885 121.201 120.400 -0.140 0.000 2.057 39 K HA 0.028 4.352 4.320 0.008 0.000 0.207 39 K C 2.276 178.798 176.600 -0.130 0.000 1.049 39 K CA 0.998 57.220 56.287 -0.108 0.000 0.931 39 K CB -0.441 32.013 32.500 -0.077 0.000 0.714 39 K HN 0.292 nan 8.250 nan 0.000 0.440 40 L N 0.683 121.807 121.223 -0.166 0.000 2.042 40 L HA -0.226 4.119 4.340 0.008 0.000 0.210 40 L C 2.647 179.408 176.870 -0.183 0.000 1.076 40 L CA 1.213 55.964 54.840 -0.149 0.000 0.749 40 L CB -0.676 41.298 42.059 -0.141 0.000 0.893 40 L HN 0.224 nan 8.230 nan 0.000 0.432 41 A N 0.387 122.959 122.820 -0.413 0.000 1.877 41 A HA -0.192 4.133 4.320 0.008 0.000 0.216 41 A C 2.209 179.761 177.584 -0.054 0.000 1.186 41 A CA 1.661 53.386 52.037 -0.520 0.000 0.620 41 A CB -0.673 17.304 19.000 -1.705 0.000 0.822 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 I N -0.602 119.919 120.570 -0.081 0.000 2.226 42 I HA -0.261 3.914 4.170 0.008 0.000 0.245 42 I C 2.490 178.632 176.117 0.042 0.000 1.100 42 I CA 1.641 62.964 61.300 0.039 0.000 1.374 42 I CB -0.486 37.522 38.000 0.014 0.000 1.057 42 I HN 0.416 nan 8.210 nan 0.000 0.413 43 E N 0.961 121.163 120.200 0.003 0.000 2.085 43 E HA -0.233 4.122 4.350 0.008 0.000 0.194 43 E C 2.281 178.901 176.600 0.032 0.000 0.994 43 E CA 1.406 57.811 56.400 0.008 0.000 0.801 43 E CB -0.217 29.475 29.700 -0.013 0.000 0.743 43 E HN 0.522 nan 8.360 nan 0.000 0.453 44 A N -0.244 122.612 122.820 0.061 0.000 2.067 44 A HA 0.053 4.378 4.320 0.008 0.000 0.219 44 A C 1.874 179.501 177.584 0.071 0.000 1.158 44 A CA 1.445 53.537 52.037 0.092 0.000 0.661 44 A CB -0.218 18.884 19.000 0.170 0.000 0.801 44 A HN 0.413 nan 8.150 nan 0.000 0.452 45 G N -3.121 105.730 108.800 0.086 0.000 2.227 45 G HA2 -0.116 3.849 3.960 0.008 0.000 0.168 45 G HA3 -0.116 3.849 3.960 0.008 0.000 0.168 45 G C 0.000 174.918 174.900 0.031 0.000 1.006 45 G CA -0.286 44.829 45.100 0.025 0.000 0.684 45 G HN 0.247 nan 8.290 nan 0.000 0.489 46 F N 1.173 121.158 119.950 0.058 0.000 2.529 46 F HA 0.565 5.097 4.527 0.008 0.000 0.365 46 F C 1.725 177.602 175.800 0.128 0.000 1.102 46 F CA 0.008 58.077 58.000 0.115 0.000 1.271 46 F CB 0.887 39.943 39.000 0.094 0.000 1.120 46 F HN -0.126 nan 8.300 nan 0.000 0.579 47 R N 0.626 121.346 120.500 0.366 0.000 2.453 47 R HA 0.058 4.402 4.340 0.008 0.000 0.233 47 R C -0.373 176.181 176.300 0.423 0.000 0.895 47 R CA -0.045 56.239 56.100 0.306 0.000 1.028 47 R CB -0.114 30.307 30.300 0.202 0.000 1.255 47 R HN 0.701 nan 8.270 nan 0.000 0.571 48 H N 0.896 120.189 119.070 0.371 0.000 2.511 48 H HA 0.407 4.968 4.556 0.008 0.000 0.328 48 H C -0.809 174.787 175.328 0.447 0.000 1.044 48 H CA -0.576 55.715 56.048 0.405 0.000 1.212 48 H CB 0.825 30.736 29.762 0.249 0.000 1.428 48 H HN -0.202 nan 8.280 nan 0.000 0.483 49 I N 4.793 125.811 120.570 0.747 0.000 2.466 49 I HA 0.126 4.301 4.170 0.008 0.000 0.289 49 I C -0.585 175.854 176.117 0.536 0.000 1.026 49 I CA -0.589 61.067 61.300 0.593 0.000 1.078 49 I CB 1.480 39.799 38.000 0.531 0.000 1.249 49 I HN 0.768 nan 8.210 nan 0.000 0.429 50 D N 3.852 124.482 120.400 0.383 0.000 2.381 50 D HA 0.535 5.180 4.640 0.008 0.000 0.235 50 D C -0.523 175.955 176.300 0.297 0.000 1.068 50 D CA 0.065 54.235 54.000 0.282 0.000 0.832 50 D CB 1.384 42.321 40.800 0.229 0.000 1.101 50 D HN 0.520 nan 8.370 nan 0.000 0.515 51 S N 2.407 118.242 115.700 0.225 0.000 2.851 51 S HA 0.982 5.457 4.470 0.008 0.000 0.317 51 S C -1.622 172.909 174.600 -0.115 0.000 1.144 51 S CA -0.151 58.236 58.200 0.312 0.000 0.862 51 S CB 1.265 64.696 63.200 0.384 0.000 1.259 51 S HN 0.782 nan 8.310 nan 0.000 0.564 52 A N -0.094 122.521 122.820 -0.340 0.000 2.581 52 A HA 0.491 4.815 4.320 0.008 0.000 0.294 52 A C -0.120 177.301 177.584 -0.272 0.000 1.035 52 A CA 0.016 51.733 52.037 -0.534 0.000 0.684 52 A CB -0.215 18.067 19.000 -1.197 0.000 1.282 52 A HN 1.114 nan 8.150 nan 0.000 0.417 53 H N 0.893 119.884 119.070 -0.131 0.000 2.353 53 H HA -0.166 4.395 4.556 0.008 0.000 0.298 53 H C 1.589 176.854 175.328 -0.105 0.000 1.103 53 H CA 2.907 58.930 56.048 -0.042 0.000 1.293 53 H CB 0.093 29.880 29.762 0.041 0.000 1.372 53 H HN 0.610 nan 8.280 nan 0.000 0.501 54 L N -0.148 120.935 121.223 -0.233 0.000 2.129 54 L HA -0.232 4.112 4.340 0.008 0.000 0.212 54 L C 1.332 178.109 176.870 -0.156 0.000 1.087 54 L CA 1.594 56.162 54.840 -0.453 0.000 0.757 54 L CB -0.758 40.931 42.059 -0.617 0.000 0.896 54 L HN 0.370 nan 8.230 nan 0.000 0.434 55 Y N -0.723 119.549 120.300 -0.047 0.000 2.544 55 Y HA 0.066 4.622 4.550 0.009 0.000 0.286 55 Y C 1.629 177.604 175.900 0.126 0.000 1.141 55 Y CA -0.075 58.134 58.100 0.182 0.000 1.299 55 Y CB -1.353 37.295 38.460 0.312 0.000 1.030 55 Y HN 0.411 nan 8.280 nan 0.000 0.543 56 N N 1.474 120.235 118.700 0.101 0.000 2.721 56 N HA -0.247 4.498 4.740 0.008 0.000 0.249 56 N C -0.107 175.469 175.510 0.109 0.000 1.072 56 N CA 0.652 53.724 53.050 0.036 0.000 0.710 56 N CB -0.816 37.687 38.487 0.027 0.000 0.993 56 N HN 0.586 nan 8.380 nan 0.000 0.547 57 N N -1.165 117.636 118.700 0.169 0.000 2.143 57 N HA 0.078 4.822 4.740 0.008 0.000 0.229 57 N C 0.553 176.162 175.510 0.164 0.000 1.294 57 N CA -0.087 53.067 53.050 0.172 0.000 0.883 57 N CB 0.034 38.657 38.487 0.227 0.000 1.148 57 N HN 0.325 nan 8.380 nan 0.000 0.511 58 E N 0.782 121.074 120.200 0.154 0.000 2.153 58 E HA -0.147 4.208 4.350 0.008 0.000 0.194 58 E C 0.791 177.445 176.600 0.091 0.000 0.988 58 E CA 1.253 57.754 56.400 0.168 0.000 0.811 58 E CB 0.106 29.911 29.700 0.174 0.000 0.746 58 E HN 0.458 nan 8.360 nan 0.000 0.466 59 E N 0.642 120.879 120.200 0.063 0.000 2.051 59 E HA -0.195 4.160 4.350 0.008 0.000 0.192 59 E C 2.126 178.736 176.600 0.016 0.000 0.991 59 E CA 1.029 57.446 56.400 0.028 0.000 0.799 59 E CB 0.013 29.729 29.700 0.027 0.000 0.748 59 E HN 0.124 nan 8.360 nan 0.000 0.449 60 Q N 0.034 119.856 119.800 0.037 0.000 2.123 60 Q HA -0.042 4.303 4.340 0.008 0.000 0.199 60 Q C 2.400 178.414 176.000 0.024 0.000 0.966 60 Q CA 0.846 56.666 55.803 0.028 0.000 0.845 60 Q CB -0.224 28.539 28.738 0.042 0.000 0.907 60 Q HN 0.226 nan 8.270 nan 0.000 0.439 61 V N 0.404 120.353 119.914 0.059 0.000 2.323 61 V HA -0.130 3.995 4.120 0.008 0.000 0.244 61 V C 2.337 178.393 176.094 -0.063 0.000 1.041 61 V CA 1.851 64.191 62.300 0.066 0.000 1.025 61 V CB -1.212 30.732 31.823 0.201 0.000 0.656 61 V HN 0.406 nan 8.190 nan 0.000 0.451 62 G N 0.111 108.835 108.800 -0.127 0.000 2.446 62 G HA2 -0.288 3.677 3.960 0.008 0.000 0.217 62 G HA3 -0.288 3.677 3.960 0.008 0.000 0.217 62 G C 1.589 176.397 174.900 -0.154 0.000 1.168 62 G CA 1.289 46.245 45.100 -0.241 0.000 0.771 62 G HN 0.404 nan 8.290 nan 0.000 0.551 63 L N 1.495 122.666 121.223 -0.086 0.000 2.013 63 L HA 0.009 4.354 4.340 0.008 0.000 0.212 63 L C 3.128 179.961 176.870 -0.063 0.000 1.073 63 L CA 2.292 57.094 54.840 -0.063 0.000 0.753 63 L CB -0.886 41.150 42.059 -0.037 0.000 0.890 63 L HN 0.267 nan 8.230 nan 0.000 0.432 64 A N -0.543 122.244 122.820 -0.054 0.000 1.883 64 A HA -0.209 4.116 4.320 0.008 0.000 0.217 64 A C 2.288 179.838 177.584 -0.057 0.000 1.186 64 A CA 2.203 54.211 52.037 -0.049 0.000 0.624 64 A CB -0.879 18.101 19.000 -0.034 0.000 0.822 64 A HN 0.505 nan 8.150 nan 0.000 0.444 65 I N -0.964 119.558 120.570 -0.081 0.000 2.179 65 I HA -0.254 3.921 4.170 0.008 0.000 0.242 65 I C 2.778 178.843 176.117 -0.087 0.000 1.088 65 I CA 1.394 62.642 61.300 -0.088 0.000 1.357 65 I CB -0.270 37.627 38.000 -0.171 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.409 66 R N -0.168 120.269 120.500 -0.106 0.000 2.115 66 R HA -0.134 4.211 4.340 0.008 0.000 0.230 66 R C 2.522 178.786 176.300 -0.060 0.000 1.111 66 R CA 1.482 57.528 56.100 -0.089 0.000 0.976 66 R CB -0.425 29.817 30.300 -0.096 0.000 0.870 66 R HN 0.308 nan 8.270 nan 0.000 0.445 67 S N 0.834 116.501 115.700 -0.054 0.000 2.368 67 S HA -0.116 4.359 4.470 0.008 0.000 0.225 67 S C 1.715 176.295 174.600 -0.034 0.000 1.030 67 S CA 1.176 59.352 58.200 -0.041 0.000 0.999 67 S CB 0.087 63.264 63.200 -0.039 0.000 0.844 67 S HN 0.092 nan 8.310 nan 0.000 0.459 68 K N 0.891 121.270 120.400 -0.034 0.000 2.288 68 K HA 0.192 4.517 4.320 0.008 0.000 0.201 68 K C 1.917 178.506 176.600 -0.018 0.000 1.048 68 K CA 0.652 56.925 56.287 -0.023 0.000 0.956 68 K CB -0.539 31.950 32.500 -0.017 0.000 0.746 68 K HN 0.517 nan 8.250 nan 0.000 0.461 69 I N 0.713 121.268 120.570 -0.025 0.000 2.235 69 I HA -0.181 3.994 4.170 0.008 0.000 0.241 69 I C 2.387 178.492 176.117 -0.021 0.000 1.085 69 I CA 0.984 62.271 61.300 -0.022 0.000 1.378 69 I CB -0.461 37.519 38.000 -0.033 0.000 1.076 69 I HN -0.021 nan 8.210 nan 0.000 0.415 70 A N 1.458 124.262 122.820 -0.026 0.000 1.917 70 A HA -0.284 4.041 4.320 0.008 0.000 0.219 70 A C 1.790 179.364 177.584 -0.017 0.000 1.182 70 A CA 2.388 54.412 52.037 -0.022 0.000 0.633 70 A CB -0.847 18.137 19.000 -0.026 0.000 0.819 70 A HN 0.636 nan 8.150 nan 0.000 0.448 71 D N -2.181 118.209 120.400 -0.017 0.000 2.349 71 D HA 0.277 4.922 4.640 0.008 0.000 0.224 71 D C 1.141 177.435 176.300 -0.011 0.000 1.029 71 D CA 0.999 54.990 54.000 -0.014 0.000 0.879 71 D CB -0.625 40.166 40.800 -0.015 0.000 0.906 71 D HN 0.860 nan 8.370 nan 0.000 0.528 72 G N -0.511 108.284 108.800 -0.010 0.000 2.179 72 G HA2 -0.366 3.599 3.960 0.008 0.000 0.260 72 G HA3 -0.366 3.599 3.960 0.008 0.000 0.260 72 G C 1.343 176.241 174.900 -0.004 0.000 0.977 72 G CA 0.522 45.618 45.100 -0.006 0.000 0.641 72 G HN 0.342 nan 8.290 nan 0.000 0.533 73 S N -1.152 114.545 115.700 -0.004 0.000 2.368 73 S HA 0.223 4.698 4.470 0.008 0.000 0.225 73 S C 1.228 175.831 174.600 0.005 0.000 1.030 73 S CA 1.622 59.822 58.200 -0.000 0.000 0.999 73 S CB -0.101 63.098 63.200 -0.001 0.000 0.844 73 S HN 1.766 nan 8.310 nan 0.000 0.459 74 V N -1.657 118.261 119.914 0.007 0.000 3.130 74 V HA 0.639 4.764 4.120 0.008 0.000 0.310 74 V C -1.092 175.009 176.094 0.013 0.000 1.158 74 V CA -1.376 60.933 62.300 0.016 0.000 1.029 74 V CB 2.038 33.878 31.823 0.029 0.000 1.057 74 V HN -0.059 nan 8.190 nan 0.000 0.436 75 K N 0.293 120.706 120.400 0.020 0.000 2.095 75 K HA 0.530 4.855 4.320 0.008 0.000 0.252 75 K C 0.814 177.432 176.600 0.030 0.000 0.977 75 K CA -0.861 55.438 56.287 0.021 0.000 0.900 75 K CB 1.632 34.148 32.500 0.025 0.000 1.060 75 K HN 0.763 nan 8.250 nan 0.000 0.449 76 R N 1.941 122.455 120.500 0.024 0.000 2.103 76 R HA -0.183 4.162 4.340 0.008 0.000 0.242 76 R C 1.610 177.958 176.300 0.079 0.000 1.142 76 R CA 2.161 58.273 56.100 0.021 0.000 0.960 76 R CB -0.172 30.126 30.300 -0.002 0.000 0.858 76 R HN 0.743 nan 8.270 nan 0.000 0.439 77 E N -0.423 119.838 120.200 0.102 0.000 2.418 77 E HA -0.151 4.204 4.350 0.008 0.000 0.197 77 E C 0.264 176.938 176.600 0.122 0.000 1.026 77 E CA 1.084 57.562 56.400 0.131 0.000 0.862 77 E CB -0.069 29.695 29.700 0.107 0.000 0.799 77 E HN 0.416 nan 8.360 nan 0.000 0.518 78 D N 0.584 121.043 120.400 0.098 0.000 2.333 78 D HA 0.097 4.742 4.640 0.008 0.000 0.208 78 D C 0.558 176.942 176.300 0.140 0.000 0.984 78 D CA 0.209 54.268 54.000 0.098 0.000 0.873 78 D CB 0.511 41.350 40.800 0.065 0.000 0.935 78 D HN 0.184 nan 8.370 nan 0.000 0.521 79 I N 0.818 121.476 120.570 0.146 0.000 2.385 79 I HA 0.214 4.389 4.170 0.008 0.000 0.294 79 I C -0.402 175.867 176.117 0.253 0.000 0.988 79 I CA -0.719 60.693 61.300 0.187 0.000 1.265 79 I CB 1.081 39.151 38.000 0.117 0.000 1.388 79 I HN -0.201 nan 8.210 nan 0.000 0.480 80 F N 8.019 128.057 119.950 0.146 0.000 2.382 80 F HA 0.327 4.859 4.527 0.009 0.000 0.361 80 F C -1.001 174.885 175.800 0.143 0.000 1.109 80 F CA -0.692 57.361 58.000 0.088 0.000 1.031 80 F CB 0.715 39.698 39.000 -0.028 0.000 1.234 80 F HN 0.364 nan 8.300 nan 0.000 0.445 81 Y N 5.260 125.461 120.300 -0.165 0.000 2.331 81 Y HA 0.530 5.084 4.550 0.007 0.000 0.338 81 Y C -0.718 175.117 175.900 -0.109 0.000 0.992 81 Y CA -0.785 57.293 58.100 -0.037 0.000 1.121 81 Y CB 1.323 39.746 38.460 -0.063 0.000 1.184 81 Y HN 0.507 nan 8.280 nan 0.000 0.469 82 T N 4.991 119.257 114.554 -0.480 0.000 2.797 82 T HA 0.524 4.879 4.350 0.008 0.000 0.279 82 T C -0.753 173.572 174.700 -0.625 0.000 0.991 82 T CA -0.566 61.298 62.100 -0.393 0.000 0.979 82 T CB 1.382 70.265 68.868 0.025 0.000 0.943 82 T HN 0.608 nan 8.240 nan 0.000 0.444 83 S N 1.897 117.367 115.700 -0.382 0.000 2.745 83 S HA 0.770 5.245 4.470 0.008 0.000 0.306 83 S C -1.542 173.014 174.600 -0.074 0.000 1.137 83 S CA -0.875 57.216 58.200 -0.181 0.000 0.900 83 S CB 1.026 64.202 63.200 -0.041 0.000 1.176 83 S HN 0.623 nan 8.310 nan 0.000 0.520 84 K N 1.238 121.563 120.400 -0.126 0.000 2.501 84 K HA 0.413 4.738 4.320 0.008 0.000 0.252 84 K C -1.661 174.818 176.600 -0.201 0.000 0.934 84 K CA -0.763 55.328 56.287 -0.328 0.000 0.797 84 K CB 1.923 34.168 32.500 -0.426 0.000 1.270 84 K HN 0.429 nan 8.250 nan 0.000 0.431 85 L N 3.719 124.641 121.223 -0.501 0.000 2.433 85 L HA 0.172 4.517 4.340 0.008 0.000 0.275 85 L C -0.247 176.766 176.870 0.239 0.000 1.128 85 L CA 0.048 54.810 54.840 -0.130 0.000 0.875 85 L CB 0.132 42.056 42.059 -0.224 0.000 1.171 85 L HN 0.651 nan 8.230 nan 0.000 0.463 86 W N 4.757 126.165 121.300 0.180 0.000 2.150 86 W HA 0.046 4.710 4.660 0.006 0.000 0.341 86 W C 0.665 177.338 176.519 0.256 0.000 1.276 86 W CA -0.386 57.131 57.345 0.287 0.000 1.238 86 W CB 1.161 30.869 29.460 0.413 0.000 1.128 86 W HN 0.685 nan 8.180 nan 0.000 0.581 87 S N 1.394 116.226 115.700 -1.448 0.000 2.507 87 S HA -0.177 4.298 4.470 0.008 0.000 0.235 87 S C 1.673 175.658 174.600 -1.024 0.000 0.988 87 S CA 1.718 59.093 58.200 -1.376 0.000 0.944 87 S CB -0.224 62.109 63.200 -1.445 0.000 0.762 87 S HN 0.650 nan 8.310 nan 0.000 0.526 88 T N -1.250 112.847 114.554 -0.761 0.000 3.148 88 T HA 0.165 4.520 4.350 0.008 0.000 0.253 88 T C 0.498 174.841 174.700 -0.596 0.000 1.134 88 T CA 0.247 62.032 62.100 -0.526 0.000 1.051 88 T CB -0.489 68.131 68.868 -0.413 0.000 0.959 88 T HN 0.334 nan 8.240 nan 0.000 0.525 89 F N 0.318 120.203 119.950 -0.109 0.000 2.855 89 F HA 0.453 4.983 4.527 0.005 0.000 0.317 89 F C 1.554 177.435 175.800 0.135 0.000 1.169 89 F CA -1.055 56.959 58.000 0.024 0.000 1.299 89 F CB -0.280 38.746 39.000 0.044 0.000 0.962 89 F HN 0.286 nan 8.300 nan 0.000 0.506 90 H N -0.453 118.660 119.070 0.072 0.000 2.502 90 H HA 0.111 4.671 4.556 0.007 0.000 0.283 90 H C 0.903 176.275 175.328 0.074 0.000 1.015 90 H CA -0.026 56.063 56.048 0.069 0.000 1.298 90 H CB 0.328 30.108 29.762 0.031 0.000 1.411 90 H HN 0.074 nan 8.280 nan 0.000 0.556 91 R N 1.809 122.415 120.500 0.177 0.000 2.502 91 R HA -0.056 4.288 4.340 0.008 0.000 0.292 91 R C -1.762 174.606 176.300 0.114 0.000 0.998 91 R CA -1.209 54.961 56.100 0.116 0.000 1.056 91 R CB 0.290 30.634 30.300 0.073 0.000 0.939 91 R HN 0.195 nan 8.270 nan 0.000 0.411 92 P HA -0.283 nan 4.420 nan 0.000 0.216 92 P C 0.995 178.337 177.300 0.070 0.000 1.154 92 P CA 1.385 64.529 63.100 0.073 0.000 0.865 92 P CB 0.106 31.839 31.700 0.054 0.000 0.789 93 E N 0.202 120.442 120.200 0.067 0.000 2.268 93 E HA -0.130 4.225 4.350 0.008 0.000 0.195 93 E C 1.732 178.383 176.600 0.084 0.000 0.995 93 E CA 1.018 57.455 56.400 0.062 0.000 0.836 93 E CB -1.090 28.640 29.700 0.050 0.000 0.763 93 E HN 0.308 nan 8.360 nan 0.000 0.491 94 L N 0.701 121.997 121.223 0.122 0.000 2.418 94 L HA -0.000 4.345 4.340 0.008 0.000 0.218 94 L C 2.486 179.462 176.870 0.176 0.000 1.125 94 L CA 0.100 55.052 54.840 0.186 0.000 0.835 94 L CB -0.147 42.077 42.059 0.276 0.000 0.953 94 L HN -0.048 nan 8.230 nan 0.000 0.454 95 V N 0.333 120.333 119.914 0.143 0.000 2.244 95 V HA -0.285 3.840 4.120 0.008 0.000 0.244 95 V C 2.688 178.829 176.094 0.078 0.000 1.042 95 V CA 1.994 64.377 62.300 0.139 0.000 1.006 95 V CB -0.574 31.320 31.823 0.119 0.000 0.641 95 V HN 0.442 nan 8.190 nan 0.000 0.446 96 R N 0.533 121.051 120.500 0.031 0.000 2.083 96 R HA -0.158 4.186 4.340 0.008 0.000 0.237 96 R C -0.058 176.217 176.300 -0.042 0.000 1.137 96 R CA 2.083 58.168 56.100 -0.025 0.000 0.951 96 R CB -1.351 28.934 30.300 -0.024 0.000 0.851 96 R HN 0.432 nan 8.270 nan 0.000 0.434 97 P HA -0.104 nan 4.420 nan 0.000 0.216 97 P C 0.727 177.987 177.300 -0.067 0.000 1.150 97 P CA 1.960 65.050 63.100 -0.016 0.000 0.837 97 P CB -0.058 31.661 31.700 0.031 0.000 0.786 98 A N -0.668 122.094 122.820 -0.098 0.000 1.902 98 A HA -0.172 4.152 4.320 0.008 0.000 0.217 98 A C 2.112 179.598 177.584 -0.164 0.000 1.181 98 A CA 1.391 53.270 52.037 -0.263 0.000 0.623 98 A CB -1.649 17.088 19.000 -0.439 0.000 0.818 98 A HN 0.146 nan 8.150 nan 0.000 0.443 99 L N 0.244 121.366 121.223 -0.167 0.000 2.017 99 L HA -0.151 4.194 4.340 0.008 0.000 0.208 99 L C 2.119 178.840 176.870 -0.249 0.000 1.073 99 L CA 2.499 57.090 54.840 -0.416 0.000 0.745 99 L CB -0.888 40.783 42.059 -0.648 0.000 0.894 99 L HN 0.530 nan 8.230 nan 0.000 0.432 100 E N -0.737 119.367 120.200 -0.161 0.000 2.118 100 E HA -0.263 4.091 4.350 0.008 0.000 0.195 100 E C 1.938 178.496 176.600 -0.070 0.000 0.992 100 E CA 1.281 57.620 56.400 -0.101 0.000 0.804 100 E CB -0.204 29.456 29.700 -0.067 0.000 0.741 100 E HN 0.533 nan 8.360 nan 0.000 0.458 101 N N 0.071 118.729 118.700 -0.069 0.000 2.188 101 N HA -0.094 4.651 4.740 0.008 0.000 0.184 101 N C 1.674 177.181 175.510 -0.005 0.000 1.018 101 N CA 1.200 54.231 53.050 -0.032 0.000 0.858 101 N CB -0.045 38.419 38.487 -0.038 0.000 0.989 101 N HN -0.099 nan 8.380 nan 0.000 0.426 102 S N 0.155 115.845 115.700 -0.017 0.000 2.359 102 S HA -0.053 4.422 4.470 0.008 0.000 0.224 102 S C 1.882 176.500 174.600 0.031 0.000 1.035 102 S CA 0.943 59.164 58.200 0.035 0.000 1.018 102 S CB -0.318 62.900 63.200 0.030 0.000 0.876 102 S HN 0.328 nan 8.310 nan 0.000 0.448 103 L N 1.064 122.271 121.223 -0.027 0.000 2.056 103 L HA -0.099 4.245 4.340 0.008 0.000 0.207 103 L C 2.561 179.415 176.870 -0.027 0.000 1.078 103 L CA 1.237 56.059 54.840 -0.030 0.000 0.749 103 L CB -0.440 41.580 42.059 -0.065 0.000 0.901 103 L HN 0.276 nan 8.230 nan 0.000 0.433 104 K N 0.791 121.178 120.400 -0.022 0.000 2.026 104 K HA -0.205 4.120 4.320 0.008 0.000 0.208 104 K C 2.134 178.731 176.600 -0.005 0.000 1.048 104 K CA 1.449 57.727 56.287 -0.015 0.000 0.929 104 K CB 0.071 32.566 32.500 -0.008 0.000 0.713 104 K HN 0.186 nan 8.250 nan 0.000 0.439 105 K N -0.044 120.364 120.400 0.013 0.000 2.032 105 K HA -0.144 4.181 4.320 0.008 0.000 0.209 105 K C 2.066 178.668 176.600 0.003 0.000 1.048 105 K CA 1.539 57.839 56.287 0.022 0.000 0.927 105 K CB -0.172 32.359 32.500 0.051 0.000 0.712 105 K HN 0.208 nan 8.250 nan 0.000 0.441 106 A N 0.662 123.479 122.820 -0.004 0.000 2.119 106 A HA -0.107 4.218 4.320 0.008 0.000 0.216 106 A C 0.397 177.920 177.584 -0.101 0.000 1.152 106 A CA 0.530 52.527 52.037 -0.067 0.000 0.708 106 A CB -0.151 18.791 19.000 -0.097 0.000 0.805 106 A HN 0.404 nan 8.150 nan 0.000 0.460 107 Q N -1.728 118.030 119.800 -0.069 0.000 2.468 107 Q HA -0.171 4.174 4.340 0.008 0.000 0.289 107 Q C -0.946 174.990 176.000 -0.107 0.000 1.299 107 Q CA 0.623 56.382 55.803 -0.074 0.000 0.838 107 Q CB -1.920 26.780 28.738 -0.063 0.000 1.195 107 Q HN 0.656 nan 8.270 nan 0.000 0.456 108 L N -0.895 120.253 121.223 -0.125 0.000 2.319 108 L HA 0.353 4.698 4.340 0.008 0.000 0.267 108 L C 0.982 177.766 176.870 -0.144 0.000 1.011 108 L CA -0.924 53.808 54.840 -0.180 0.000 0.818 108 L CB 1.162 43.065 42.059 -0.260 0.000 1.316 108 L HN -0.087 nan 8.230 nan 0.000 0.432 109 D N -0.154 120.143 120.400 -0.170 0.000 2.234 109 D HA -0.005 4.640 4.640 0.008 0.000 0.205 109 D C -0.655 175.667 176.300 0.036 0.000 0.962 109 D CA 1.478 55.453 54.000 -0.043 0.000 0.855 109 D CB 0.227 41.062 40.800 0.057 0.000 0.951 109 D HN 0.407 nan 8.370 nan 0.000 0.500 110 Y N -2.215 118.049 120.300 -0.060 0.000 2.624 110 Y HA 0.467 5.021 4.550 0.007 0.000 0.334 110 Y C -0.827 175.039 175.900 -0.057 0.000 1.155 110 Y CA -1.854 56.194 58.100 -0.087 0.000 1.046 110 Y CB 0.664 39.061 38.460 -0.104 0.000 1.316 110 Y HN -0.239 nan 8.280 nan 0.000 0.457 111 V N -0.943 119.016 119.914 0.075 0.000 2.716 111 V HA 0.412 4.537 4.120 0.008 0.000 0.304 111 V C 0.268 176.376 176.094 0.023 0.000 1.053 111 V CA -0.417 61.899 62.300 0.026 0.000 0.984 111 V CB 1.824 33.588 31.823 -0.098 0.000 1.021 111 V HN 0.995 nan 8.190 nan 0.000 0.467 112 D N 0.868 121.154 120.400 -0.190 0.000 2.183 112 D HA 0.056 4.701 4.640 0.008 0.000 0.203 112 D C 0.113 176.062 176.300 -0.585 0.000 0.969 112 D CA 1.515 55.198 54.000 -0.529 0.000 0.842 112 D CB 0.545 40.659 40.800 -1.144 0.000 0.957 112 D HN 0.419 nan 8.370 nan 0.000 0.484 113 L N -0.060 120.905 121.223 -0.431 0.000 2.493 113 L HA 0.321 4.666 4.340 0.008 0.000 0.265 113 L C -1.982 174.874 176.870 -0.024 0.000 0.954 113 L CA -0.920 53.812 54.840 -0.180 0.000 0.844 113 L CB 2.105 44.139 42.059 -0.042 0.000 1.302 113 L HN -0.236 nan 8.230 nan 0.000 0.405 114 Y N 5.106 125.326 120.300 -0.134 0.000 2.350 114 Y HA 0.724 5.279 4.550 0.008 0.000 0.338 114 Y C -1.382 174.485 175.900 -0.055 0.000 0.961 114 Y CA -1.072 56.959 58.100 -0.114 0.000 1.100 114 Y CB 1.517 39.905 38.460 -0.120 0.000 1.179 114 Y HN 0.560 nan 8.280 nan 0.000 0.454 115 L N 6.630 127.656 121.223 -0.329 0.000 2.334 115 L HA 0.511 4.856 4.340 0.008 0.000 0.276 115 L C -0.291 176.392 176.870 -0.312 0.000 1.014 115 L CA -1.078 53.627 54.840 -0.226 0.000 0.815 115 L CB 1.962 43.931 42.059 -0.151 0.000 1.268 115 L HN 0.534 nan 8.230 nan 0.000 0.428 116 I N 2.157 122.657 120.570 -0.117 0.000 2.578 116 I HA -0.106 4.068 4.170 0.008 0.000 0.286 116 I C 1.399 177.576 176.117 0.101 0.000 1.126 116 I CA 0.303 61.598 61.300 -0.008 0.000 1.380 116 I CB 0.199 38.233 38.000 0.056 0.000 1.408 116 I HN 0.724 nan 8.210 nan 0.000 0.532 117 H N 4.238 123.334 119.070 0.044 0.000 2.387 117 H HA -0.101 4.460 4.556 0.007 0.000 0.299 117 H C 1.019 176.400 175.328 0.089 0.000 1.090 117 H CA 1.067 57.157 56.048 0.070 0.000 1.332 117 H CB 0.488 30.362 29.762 0.187 0.000 1.386 117 H HN 0.662 nan 8.280 nan 0.000 0.516 118 S N -1.294 114.564 115.700 0.263 0.000 2.550 118 S HA 0.209 4.684 4.470 0.008 0.000 0.270 118 S C -2.568 172.131 174.600 0.165 0.000 1.145 118 S CA -1.171 57.109 58.200 0.133 0.000 0.852 118 S CB 2.171 65.305 63.200 -0.112 0.000 1.119 118 S HN 0.010 nan 8.310 nan 0.000 0.465 119 P HA 0.222 nan 4.420 nan 0.000 0.253 119 P C -0.084 177.080 177.300 -0.227 0.000 1.260 119 P CA 0.191 63.077 63.100 -0.357 0.000 0.800 119 P CB -0.213 30.919 31.700 -0.945 0.000 1.162 120 M N 0.266 119.697 119.600 -0.281 0.000 2.495 120 M HA 0.190 4.675 4.480 0.008 0.000 0.346 120 M C -0.046 176.038 176.300 -0.359 0.000 1.251 120 M CA -0.234 54.662 55.300 -0.674 0.000 1.249 120 M CB 0.498 32.532 32.600 -0.944 0.000 1.229 120 M HN -0.233 nan 8.290 nan 0.000 0.450 121 S N 3.330 119.006 115.700 -0.039 0.000 2.552 121 S HA 0.351 4.826 4.470 0.008 0.000 0.289 121 S C -0.071 174.536 174.600 0.011 0.000 1.304 121 S CA -0.096 58.036 58.200 -0.113 0.000 1.063 121 S CB 0.392 63.682 63.200 0.150 0.000 0.848 121 S HN 0.511 nan 8.310 nan 0.000 0.499 122 L N 2.068 123.162 121.223 -0.214 0.000 2.341 122 L HA 0.505 4.850 4.340 0.008 0.000 0.267 122 L C 0.252 177.036 176.870 -0.143 0.000 1.009 122 L CA -1.040 53.728 54.840 -0.120 0.000 0.819 122 L CB 1.362 43.320 42.059 -0.167 0.000 1.323 122 L HN 0.533 nan 8.230 nan 0.000 0.425 123 K N 2.456 122.792 120.400 -0.107 0.000 2.511 123 K HA 0.111 4.436 4.320 0.008 0.000 0.280 123 K C -2.295 174.220 176.600 -0.141 0.000 1.008 123 K CA -0.985 55.232 56.287 -0.117 0.000 1.050 123 K CB 0.593 33.025 32.500 -0.113 0.000 0.889 123 K HN 0.179 nan 8.250 nan 0.000 0.484 124 P HA 0.206 nan 4.420 nan 0.000 0.270 124 P C -0.297 176.912 177.300 -0.152 0.000 1.223 124 P CA -0.162 62.813 63.100 -0.207 0.000 0.785 124 P CB 0.990 32.596 31.700 -0.156 0.000 0.923 125 G N 0.464 109.157 108.800 -0.177 0.000 2.362 125 G HA2 -0.031 3.934 3.960 0.008 0.000 0.288 125 G HA3 -0.031 3.934 3.960 0.008 0.000 0.288 125 G C -0.048 174.828 174.900 -0.040 0.000 1.305 125 G CA -0.464 44.589 45.100 -0.078 0.000 0.910 125 G HN 0.327 nan 8.290 nan 0.000 0.518 126 E N 0.191 120.408 120.200 0.029 0.000 2.385 126 E HA 0.047 4.402 4.350 0.008 0.000 0.194 126 E C 0.535 177.203 176.600 0.113 0.000 1.013 126 E CA 0.458 56.911 56.400 0.089 0.000 0.866 126 E CB 0.327 30.077 29.700 0.084 0.000 0.832 126 E HN 0.578 nan 8.360 nan 0.000 0.500 127 E N 0.948 121.201 120.200 0.088 0.000 2.338 127 E HA 0.107 4.462 4.350 0.008 0.000 0.272 127 E C 1.036 177.747 176.600 0.184 0.000 1.029 127 E CA -0.251 56.218 56.400 0.116 0.000 0.872 127 E CB 1.336 31.089 29.700 0.089 0.000 1.015 127 E HN 0.028 nan 8.360 nan 0.000 0.417 128 L N 1.546 122.896 121.223 0.212 0.000 2.044 128 L HA -0.097 4.247 4.340 0.008 0.000 0.205 128 L C 0.921 178.110 176.870 0.531 0.000 1.075 128 L CA 0.952 55.980 54.840 0.313 0.000 0.747 128 L CB 0.062 42.126 42.059 0.009 0.000 0.903 128 L HN 0.429 nan 8.230 nan 0.000 0.435 129 S N -0.405 115.502 115.700 0.344 0.000 2.252 129 S HA 0.382 4.856 4.470 0.008 0.000 0.187 129 S C -2.532 172.159 174.600 0.151 0.000 1.587 129 S CA -1.429 56.966 58.200 0.326 0.000 1.215 129 S CB 0.412 63.878 63.200 0.443 0.000 1.085 129 S HN -0.047 nan 8.310 nan 0.000 0.466 130 P HA 0.151 nan 4.420 nan 0.000 0.263 130 P C -0.050 177.250 177.300 0.000 0.000 1.195 130 P CA 0.427 63.549 63.100 0.036 0.000 0.762 130 P CB 0.537 32.239 31.700 0.002 0.000 0.799 131 T N -0.484 114.075 114.554 0.007 0.000 2.893 131 T HA 0.480 4.835 4.350 0.008 0.000 0.291 131 T C -0.152 174.541 174.700 -0.012 0.000 1.028 131 T CA -0.910 61.183 62.100 -0.011 0.000 0.995 131 T CB 1.446 70.321 68.868 0.012 0.000 1.051 131 T HN 0.326 nan 8.240 nan 0.000 0.470 132 D N 0.625 121.011 120.400 -0.024 0.000 2.414 132 D HA 0.090 4.735 4.640 0.008 0.000 0.259 132 D C 1.340 177.635 176.300 -0.008 0.000 1.269 132 D CA -0.583 53.404 54.000 -0.023 0.000 1.028 132 D CB 0.386 41.165 40.800 -0.034 0.000 1.093 132 D HN 0.812 nan 8.370 nan 0.000 0.545 133 E N -0.847 119.348 120.200 -0.008 0.000 2.333 133 E HA -0.203 4.152 4.350 0.008 0.000 0.198 133 E C 0.314 176.916 176.600 0.003 0.000 1.007 133 E CA 0.673 57.072 56.400 -0.001 0.000 0.845 133 E CB -0.434 29.264 29.700 -0.004 0.000 0.766 133 E HN 0.262 nan 8.360 nan 0.000 0.507 134 N N 0.385 119.086 118.700 0.000 0.000 2.268 134 N HA 0.097 4.842 4.740 0.008 0.000 0.204 134 N C 0.886 176.403 175.510 0.010 0.000 1.124 134 N CA 0.743 53.796 53.050 0.005 0.000 0.838 134 N CB 1.001 39.488 38.487 0.000 0.000 0.994 134 N HN 0.428 nan 8.380 nan 0.000 0.489 135 G N 0.665 109.474 108.800 0.014 0.000 2.189 135 G HA2 -0.351 3.614 3.960 0.008 0.000 0.267 135 G HA3 -0.351 3.614 3.960 0.008 0.000 0.267 135 G C 0.064 174.969 174.900 0.009 0.000 0.975 135 G CA 0.371 45.487 45.100 0.026 0.000 0.644 135 G HN 0.376 nan 8.290 nan 0.000 0.537 136 K N 0.884 121.278 120.400 -0.011 0.000 2.276 136 K HA 0.506 4.830 4.320 0.008 0.000 0.283 136 K C 1.047 177.608 176.600 -0.065 0.000 1.044 136 K CA -0.214 56.051 56.287 -0.037 0.000 0.944 136 K CB 2.049 34.538 32.500 -0.019 0.000 1.012 136 K HN 0.532 nan 8.250 nan 0.000 0.472 137 V N 1.223 121.051 119.914 -0.143 0.000 2.788 137 V HA 0.067 4.192 4.120 0.008 0.000 0.307 137 V C 0.332 176.392 176.094 -0.057 0.000 1.069 137 V CA -0.281 61.918 62.300 -0.169 0.000 1.173 137 V CB -0.161 31.415 31.823 -0.412 0.000 0.925 137 V HN 0.538 nan 8.190 nan 0.000 0.492 138 I N 6.215 126.743 120.570 -0.070 0.000 2.363 138 I HA 0.316 4.491 4.170 0.008 0.000 0.292 138 I C 0.330 176.391 176.117 -0.093 0.000 1.075 138 I CA 0.023 61.253 61.300 -0.117 0.000 1.333 138 I CB -0.153 37.772 38.000 -0.125 0.000 1.415 138 I HN 0.791 nan 8.210 nan 0.000 0.502 139 F N 4.466 124.308 119.950 -0.181 0.000 2.411 139 F HA 0.727 5.259 4.527 0.008 0.000 0.324 139 F C -0.267 175.455 175.800 -0.130 0.000 1.086 139 F CA -0.967 56.919 58.000 -0.191 0.000 1.028 139 F CB 0.594 39.266 39.000 -0.547 0.000 1.284 139 F HN 0.255 nan 8.300 nan 0.000 0.501 140 D N 0.371 120.879 120.400 0.180 0.000 2.419 140 D HA 0.397 5.042 4.640 0.008 0.000 0.234 140 D C 0.159 176.582 176.300 0.206 0.000 1.014 140 D CA -0.631 53.410 54.000 0.067 0.000 0.919 140 D CB 1.833 42.642 40.800 0.015 0.000 1.366 140 D HN 0.671 nan 8.370 nan 0.000 0.490 141 I N 0.047 120.688 120.570 0.118 0.000 3.976 141 I HA 0.326 4.501 4.170 0.008 0.000 0.337 141 I C 0.533 176.709 176.117 0.097 0.000 1.359 141 I CA -0.509 60.871 61.300 0.134 0.000 1.098 141 I CB 0.617 38.678 38.000 0.101 0.000 1.027 141 I HN 0.053 nan 8.210 nan 0.000 0.394 142 V N 3.205 123.177 119.914 0.097 0.000 2.681 142 V HA -0.136 3.989 4.120 0.008 0.000 0.306 142 V C 0.253 176.403 176.094 0.093 0.000 1.077 142 V CA 0.560 62.916 62.300 0.094 0.000 1.224 142 V CB 0.201 32.093 31.823 0.116 0.000 0.879 142 V HN 0.483 nan 8.190 nan 0.000 0.494 143 D N 5.273 125.717 120.400 0.072 0.000 2.382 143 D HA 0.032 4.677 4.640 0.008 0.000 0.259 143 D C 1.085 177.429 176.300 0.074 0.000 1.224 143 D CA 0.304 54.342 54.000 0.063 0.000 0.894 143 D CB 0.771 41.603 40.800 0.054 0.000 1.127 143 D HN 0.609 nan 8.370 nan 0.000 0.487 144 L N 3.130 124.393 121.223 0.066 0.000 2.187 144 L HA -0.231 4.114 4.340 0.008 0.000 0.213 144 L C 2.439 179.389 176.870 0.135 0.000 1.100 144 L CA 0.578 55.463 54.840 0.075 0.000 0.765 144 L CB -0.263 41.833 42.059 0.061 0.000 0.904 144 L HN 0.556 nan 8.230 nan 0.000 0.437 145 C N -0.473 118.900 119.300 0.121 0.000 2.425 145 C HA -0.163 4.302 4.460 0.008 0.000 0.277 145 C C 3.081 178.177 174.990 0.177 0.000 1.280 145 C CA 1.521 60.636 59.018 0.162 0.000 1.744 145 C CB -1.049 26.754 27.740 0.106 0.000 1.989 145 C HN 0.688 nan 8.230 nan 0.000 0.491 146 T N -1.571 113.054 114.554 0.119 0.000 2.857 146 T HA -0.131 4.223 4.350 0.008 0.000 0.266 146 T C 1.536 176.292 174.700 0.094 0.000 1.048 146 T CA 2.154 64.311 62.100 0.094 0.000 1.139 146 T CB -0.795 68.115 68.868 0.070 0.000 0.874 146 T HN 0.486 nan 8.240 nan 0.000 0.455 147 T N 0.530 115.143 114.554 0.099 0.000 2.684 147 T HA -0.118 4.237 4.350 0.008 0.000 0.267 147 T C 1.427 176.187 174.700 0.100 0.000 1.036 147 T CA 1.308 63.452 62.100 0.074 0.000 1.148 147 T CB -0.656 68.204 68.868 -0.013 0.000 0.863 147 T HN 0.567 nan 8.240 nan 0.000 0.436 148 W N 2.030 123.325 121.300 -0.009 0.000 2.355 148 W HA -0.149 4.517 4.660 0.010 0.000 0.309 148 W C 2.007 178.546 176.519 0.033 0.000 1.206 148 W CA 1.396 58.744 57.345 0.005 0.000 1.284 148 W CB -0.206 29.261 29.460 0.011 0.000 1.145 148 W HN 0.420 nan 8.180 nan 0.000 0.502 149 E N 0.338 120.561 120.200 0.038 0.000 2.097 149 E HA -0.236 4.119 4.350 0.008 0.000 0.196 149 E C 2.325 178.861 176.600 -0.107 0.000 1.000 149 E CA 1.733 58.109 56.400 -0.041 0.000 0.804 149 E CB -0.535 29.188 29.700 0.038 0.000 0.740 149 E HN 0.245 nan 8.360 nan 0.000 0.454 150 A N 0.883 123.662 122.820 -0.068 0.000 1.972 150 A HA -0.174 4.151 4.320 0.008 0.000 0.219 150 A C 2.111 179.621 177.584 -0.123 0.000 1.169 150 A CA 1.149 53.150 52.037 -0.061 0.000 0.635 150 A CB -0.264 18.735 19.000 -0.002 0.000 0.810 150 A HN 0.123 nan 8.150 nan 0.000 0.446 151 M N -0.379 119.070 119.600 -0.251 0.000 2.132 151 M HA -0.134 4.351 4.480 0.008 0.000 0.263 151 M C 1.883 177.936 176.300 -0.411 0.000 1.065 151 M CA 1.467 56.545 55.300 -0.370 0.000 1.122 151 M CB -1.474 30.713 32.600 -0.688 0.000 1.365 151 M HN 0.535 nan 8.290 nan 0.000 0.411 152 E N 0.427 120.336 120.200 -0.485 0.000 2.097 152 E HA -0.215 4.140 4.350 0.008 0.000 0.196 152 E C 2.001 178.579 176.600 -0.037 0.000 1.000 152 E CA 1.259 57.558 56.400 -0.167 0.000 0.804 152 E CB -0.170 29.473 29.700 -0.095 0.000 0.740 152 E HN 0.528 nan 8.360 nan 0.000 0.454 153 K N 0.021 120.377 120.400 -0.073 0.000 2.217 153 K HA -0.056 4.269 4.320 0.008 0.000 0.202 153 K C 2.185 178.754 176.600 -0.051 0.000 1.051 153 K CA 0.849 57.115 56.287 -0.034 0.000 0.952 153 K CB -0.033 32.447 32.500 -0.033 0.000 0.736 153 K HN 0.177 nan 8.250 nan 0.000 0.453 154 C N 1.102 120.350 119.300 -0.087 0.000 2.435 154 C HA -0.049 4.416 4.460 0.008 0.000 0.279 154 C C 2.576 177.496 174.990 -0.117 0.000 1.321 154 C CA 0.517 59.475 59.018 -0.101 0.000 1.752 154 C CB -0.409 27.265 27.740 -0.111 0.000 1.959 154 C HN 0.479 nan 8.230 nan 0.000 0.500 155 K N 1.007 121.323 120.400 -0.141 0.000 2.025 155 K HA -0.147 4.178 4.320 0.008 0.000 0.207 155 K C 1.483 178.011 176.600 -0.121 0.000 1.049 155 K CA 1.735 57.907 56.287 -0.192 0.000 0.933 155 K CB -0.215 32.062 32.500 -0.372 0.000 0.714 155 K HN 0.325 nan 8.250 nan 0.000 0.438 156 D N 0.462 120.846 120.400 -0.027 0.000 2.178 156 D HA -0.129 4.515 4.640 0.008 0.000 0.201 156 D C 1.523 177.814 176.300 -0.015 0.000 0.980 156 D CA 1.251 55.266 54.000 0.024 0.000 0.842 156 D CB -0.077 40.771 40.800 0.080 0.000 0.948 156 D HN 0.382 nan 8.370 nan 0.000 0.472 157 A N -0.233 122.565 122.820 -0.035 0.000 2.235 157 A HA 0.325 4.649 4.320 0.008 0.000 0.208 157 A C 1.846 179.399 177.584 -0.052 0.000 1.172 157 A CA 1.205 53.218 52.037 -0.039 0.000 0.786 157 A CB -0.330 18.644 19.000 -0.043 0.000 0.804 157 A HN 0.260 nan 8.150 nan 0.000 0.479 158 G N -1.141 107.615 108.800 -0.073 0.000 2.162 158 G HA2 -0.288 3.677 3.960 0.008 0.000 0.260 158 G HA3 -0.288 3.677 3.960 0.008 0.000 0.260 158 G C 0.757 175.608 174.900 -0.081 0.000 0.976 158 G CA 0.576 45.618 45.100 -0.096 0.000 0.655 158 G HN 0.490 nan 8.290 nan 0.000 0.533 159 L N -0.378 120.798 121.223 -0.078 0.000 2.313 159 L HA 0.465 4.810 4.340 0.008 0.000 0.214 159 L C 1.520 178.342 176.870 -0.081 0.000 1.119 159 L CA 1.120 55.919 54.840 -0.069 0.000 0.809 159 L CB -0.032 41.955 42.059 -0.120 0.000 0.933 159 L HN 0.584 nan 8.230 nan 0.000 0.449 160 A N -0.881 121.867 122.820 -0.120 0.000 2.375 160 A HA 0.414 4.739 4.320 0.008 0.000 0.295 160 A C 0.433 177.904 177.584 -0.189 0.000 1.066 160 A CA -0.669 51.290 52.037 -0.129 0.000 0.722 160 A CB 1.179 20.103 19.000 -0.126 0.000 1.206 160 A HN -0.169 nan 8.150 nan 0.000 0.435 161 K N 0.714 120.959 120.400 -0.258 0.000 2.057 161 K HA 0.034 4.359 4.320 0.008 0.000 0.207 161 K C 0.375 176.777 176.600 -0.331 0.000 1.049 161 K CA 1.345 57.370 56.287 -0.435 0.000 0.931 161 K CB -0.100 31.951 32.500 -0.749 0.000 0.714 161 K HN 0.629 nan 8.250 nan 0.000 0.440 162 S N -0.156 115.401 115.700 -0.237 0.000 2.595 162 S HA 0.643 5.118 4.470 0.008 0.000 0.281 162 S C -0.301 174.262 174.600 -0.061 0.000 1.117 162 S CA -0.975 57.166 58.200 -0.098 0.000 0.873 162 S CB 2.190 65.400 63.200 0.018 0.000 1.108 162 S HN 0.252 nan 8.310 nan 0.000 0.477 163 I N -1.365 119.196 120.570 -0.015 0.000 2.730 163 I HA 1.023 5.197 4.170 0.008 0.000 0.298 163 I C 0.002 176.256 176.117 0.229 0.000 1.089 163 I CA -0.723 60.598 61.300 0.034 0.000 1.041 163 I CB 1.909 39.804 38.000 -0.175 0.000 1.235 163 I HN 0.773 nan 8.210 nan 0.000 0.423 164 G N 3.289 112.232 108.800 0.239 0.000 2.731 164 G HA2 0.724 4.689 3.960 0.008 0.000 0.309 164 G HA3 0.724 4.689 3.960 0.008 0.000 0.309 164 G C -1.078 173.865 174.900 0.071 0.000 1.273 164 G CA -0.187 45.035 45.100 0.203 0.000 0.798 164 G HN 1.082 nan 8.290 nan 0.000 0.509 165 V N -3.026 116.788 119.914 -0.167 0.000 3.155 165 V HA 0.961 5.086 4.120 0.008 0.000 0.313 165 V C -0.301 175.679 176.094 -0.190 0.000 1.162 165 V CA -0.594 61.479 62.300 -0.379 0.000 1.048 165 V CB 1.395 32.488 31.823 -1.217 0.000 1.092 165 V HN 1.375 nan 8.190 nan 0.000 0.447 166 S N -0.018 115.640 115.700 -0.070 0.000 2.536 166 S HA 0.547 5.022 4.470 0.008 0.000 0.271 166 S C -0.163 174.603 174.600 0.276 0.000 1.134 166 S CA 0.112 58.379 58.200 0.111 0.000 0.897 166 S CB 0.921 64.187 63.200 0.110 0.000 1.094 166 S HN 1.306 nan 8.310 nan 0.000 0.473 167 N N 0.488 119.329 118.700 0.234 0.000 2.741 167 N HA -0.163 4.581 4.740 0.008 0.000 0.251 167 N C -1.123 174.465 175.510 0.131 0.000 1.112 167 N CA 0.837 53.974 53.050 0.144 0.000 0.750 167 N CB -1.330 37.195 38.487 0.062 0.000 1.119 167 N HN 0.378 nan 8.380 nan 0.000 0.561 168 F N 1.659 121.555 119.950 -0.090 0.000 2.384 168 F HA 0.308 4.839 4.527 0.007 0.000 0.338 168 F C 1.313 177.045 175.800 -0.114 0.000 1.103 168 F CA -1.157 56.774 58.000 -0.115 0.000 1.157 168 F CB 0.519 39.461 39.000 -0.097 0.000 1.167 168 F HN 0.086 nan 8.300 nan 0.000 0.529 169 N N 1.760 120.430 118.700 -0.050 0.000 2.476 169 N HA 0.250 4.995 4.740 0.008 0.000 0.287 169 N C 1.031 176.479 175.510 -0.102 0.000 1.262 169 N CA -0.623 52.384 53.050 -0.072 0.000 0.980 169 N CB 0.296 38.697 38.487 -0.144 0.000 1.163 169 N HN 0.565 nan 8.380 nan 0.000 0.592 170 R N -0.363 119.994 120.500 -0.238 0.000 2.083 170 R HA -0.142 4.203 4.340 0.008 0.000 0.237 170 R C 2.103 178.156 176.300 -0.412 0.000 1.137 170 R CA 1.447 57.242 56.100 -0.508 0.000 0.951 170 R CB -0.218 29.587 30.300 -0.823 0.000 0.851 170 R HN 0.714 nan 8.270 nan 0.000 0.434 171 R N 0.455 120.753 120.500 -0.336 0.000 2.096 171 R HA -0.213 4.132 4.340 0.008 0.000 0.240 171 R C 2.168 178.371 176.300 -0.162 0.000 1.139 171 R CA 2.297 58.252 56.100 -0.240 0.000 0.952 171 R CB -0.172 29.999 30.300 -0.215 0.000 0.854 171 R HN 0.435 nan 8.270 nan 0.000 0.436 172 Q N 0.167 119.872 119.800 -0.160 0.000 2.123 172 Q HA -0.075 4.270 4.340 0.008 0.000 0.199 172 Q C 2.290 178.369 176.000 0.131 0.000 0.966 172 Q CA 1.336 57.053 55.803 -0.144 0.000 0.845 172 Q CB -0.023 28.426 28.738 -0.482 0.000 0.907 172 Q HN 0.370 nan 8.270 nan 0.000 0.439 173 L N 0.637 121.969 121.223 0.182 0.000 2.042 173 L HA -0.232 4.113 4.340 0.008 0.000 0.210 173 L C 2.180 179.099 176.870 0.082 0.000 1.076 173 L CA 1.356 56.297 54.840 0.169 0.000 0.749 173 L CB -0.364 41.830 42.059 0.226 0.000 0.893 173 L HN 0.270 nan 8.230 nan 0.000 0.432 174 E N -0.387 119.834 120.200 0.035 0.000 2.110 174 E HA -0.282 4.073 4.350 0.008 0.000 0.193 174 E C 2.215 178.817 176.600 0.003 0.000 0.988 174 E CA 1.221 57.644 56.400 0.039 0.000 0.804 174 E CB -0.129 29.556 29.700 -0.026 0.000 0.745 174 E HN 0.411 nan 8.360 nan 0.000 0.458 175 M N 0.671 120.262 119.600 -0.015 0.000 2.082 175 M HA -0.226 4.259 4.480 0.008 0.000 0.258 175 M C 1.803 178.088 176.300 -0.025 0.000 1.069 175 M CA 1.542 56.832 55.300 -0.017 0.000 1.102 175 M CB -0.025 32.563 32.600 -0.021 0.000 1.336 175 M HN 0.111 nan 8.290 nan 0.000 0.404 176 I N 0.713 121.246 120.570 -0.061 0.000 2.202 176 I HA -0.251 3.924 4.170 0.008 0.000 0.242 176 I C 2.414 178.433 176.117 -0.163 0.000 1.091 176 I CA 1.280 62.461 61.300 -0.199 0.000 1.368 176 I CB -1.617 36.068 38.000 -0.526 0.000 1.058 176 I HN 0.401 nan 8.210 nan 0.000 0.410 177 L N 0.693 121.851 121.223 -0.108 0.000 2.079 177 L HA -0.210 4.135 4.340 0.008 0.000 0.210 177 L C 1.512 178.371 176.870 -0.017 0.000 1.081 177 L CA 1.234 56.043 54.840 -0.053 0.000 0.752 177 L CB -0.652 41.410 42.059 0.005 0.000 0.896 177 L HN 0.312 nan 8.230 nan 0.000 0.433 178 N N -0.013 118.683 118.700 -0.007 0.000 2.322 178 N HA -0.001 4.744 4.740 0.008 0.000 0.194 178 N C 0.369 175.882 175.510 0.005 0.000 1.126 178 N CA 0.260 53.312 53.050 0.003 0.000 0.845 178 N CB 0.099 38.590 38.487 0.007 0.000 0.976 178 N HN 0.264 nan 8.380 nan 0.000 0.475 179 K N 2.267 122.671 120.400 0.006 0.000 2.416 179 K HA 0.133 4.458 4.320 0.008 0.000 0.283 179 K C -2.430 174.188 176.600 0.029 0.000 1.037 179 K CA -1.318 54.985 56.287 0.026 0.000 0.995 179 K CB 0.541 33.072 32.500 0.053 0.000 0.938 179 K HN -0.119 nan 8.250 nan 0.000 0.475 180 P HA 0.034 nan 4.420 nan 0.000 0.267 180 P C 0.155 177.470 177.300 0.025 0.000 1.205 180 P CA 0.495 63.607 63.100 0.020 0.000 0.765 180 P CB 0.755 32.465 31.700 0.017 0.000 0.828 181 G N 1.890 110.698 108.800 0.014 0.000 2.159 181 G HA2 -0.273 3.692 3.960 0.008 0.000 0.256 181 G HA3 -0.273 3.692 3.960 0.008 0.000 0.256 181 G C -0.006 174.902 174.900 0.014 0.000 0.977 181 G CA -0.249 44.855 45.100 0.008 0.000 0.652 181 G HN 0.619 nan 8.290 nan 0.000 0.531 182 L N 0.678 121.922 121.223 0.035 0.000 2.667 182 L HA 0.349 4.694 4.340 0.008 0.000 0.278 182 L C 1.529 178.400 176.870 0.001 0.000 1.217 182 L CA 1.819 56.701 54.840 0.071 0.000 0.935 182 L CB 0.465 42.566 42.059 0.069 0.000 1.193 182 L HN 0.315 nan 8.230 nan 0.000 0.493 183 K N 3.776 124.150 120.400 -0.044 0.000 2.141 183 K HA 0.074 4.399 4.320 0.008 0.000 0.202 183 K C -0.545 175.822 176.600 -0.388 0.000 1.045 183 K CA 0.477 56.575 56.287 -0.315 0.000 0.971 183 K CB 0.233 32.417 32.500 -0.526 0.000 0.795 183 K HN 0.576 nan 8.250 nan 0.000 0.459 184 Y N 1.397 121.812 120.300 0.192 0.000 2.391 184 Y HA 0.343 4.898 4.550 0.007 0.000 0.341 184 Y C -0.611 175.511 175.900 0.371 0.000 0.965 184 Y CA -1.129 57.102 58.100 0.219 0.000 1.067 184 Y CB 1.613 40.170 38.460 0.161 0.000 1.199 184 Y HN -0.213 nan 8.280 nan 0.000 0.450 185 K N 4.366 124.975 120.400 0.348 0.000 2.258 185 K HA 0.242 4.567 4.320 0.008 0.000 0.264 185 K C -2.487 174.264 176.600 0.252 0.000 1.007 185 K CA -1.596 54.800 56.287 0.181 0.000 0.941 185 K CB 0.119 32.654 32.500 0.058 0.000 0.966 185 K HN 0.300 nan 8.250 nan 0.000 0.480 186 P HA -0.097 nan 4.420 nan 0.000 0.266 186 P C 0.699 178.037 177.300 0.062 0.000 1.195 186 P CA -0.074 63.054 63.100 0.046 0.000 0.768 186 P CB 0.520 32.027 31.700 -0.322 0.000 0.838 187 V N 0.721 120.701 119.914 0.110 0.000 2.871 187 V HA -0.005 4.120 4.120 0.008 0.000 0.256 187 V C 0.825 176.934 176.094 0.025 0.000 1.082 187 V CA 1.043 63.380 62.300 0.062 0.000 1.105 187 V CB -1.211 30.663 31.823 0.086 0.000 0.713 187 V HN 0.749 nan 8.190 nan 0.000 0.473 188 C N -0.823 118.486 119.300 0.015 0.000 3.311 188 C HA 0.762 5.227 4.460 0.008 0.000 0.325 188 C C -1.013 173.955 174.990 -0.037 0.000 1.352 188 C CA -0.759 58.261 59.018 0.003 0.000 1.308 188 C CB 1.086 28.853 27.740 0.046 0.000 1.619 188 C HN 0.381 nan 8.230 nan 0.000 0.469 189 N N 1.446 120.131 118.700 -0.024 0.000 2.531 189 N HA 0.314 5.059 4.740 0.008 0.000 0.268 189 N C -1.124 174.399 175.510 0.022 0.000 1.023 189 N CA 0.107 53.140 53.050 -0.028 0.000 0.896 189 N CB 1.572 40.053 38.487 -0.011 0.000 1.233 189 N HN 0.925 nan 8.380 nan 0.000 0.512 190 Q N 3.277 123.113 119.800 0.059 0.000 2.337 190 Q HA 0.476 4.821 4.340 0.008 0.000 0.255 190 Q C -0.758 175.348 176.000 0.178 0.000 0.997 190 Q CA -0.530 55.350 55.803 0.129 0.000 0.925 190 Q CB 0.550 29.391 28.738 0.173 0.000 1.212 190 Q HN 0.481 nan 8.270 nan 0.000 0.436 191 V N 0.463 120.389 119.914 0.021 0.000 3.078 191 V HA 0.497 4.622 4.120 0.008 0.000 0.311 191 V C -0.547 175.072 176.094 -0.792 0.000 1.138 191 V CA -1.236 60.958 62.300 -0.177 0.000 1.007 191 V CB 1.796 33.555 31.823 -0.108 0.000 1.045 191 V HN 0.841 nan 8.190 nan 0.000 0.432 192 E N 0.693 120.249 120.200 -1.074 0.000 2.480 192 E HA 0.324 4.679 4.350 0.008 0.000 0.258 192 E C -0.916 175.467 176.600 -0.362 0.000 0.984 192 E CA 0.161 56.085 56.400 -0.794 0.000 0.930 192 E CB 0.540 30.274 29.700 0.057 0.000 0.936 192 E HN 0.973 nan 8.360 nan 0.000 0.466 193 C N 5.771 124.951 119.300 -0.199 0.000 2.832 193 C HA 0.559 5.023 4.460 0.008 0.000 0.383 193 C C -1.713 173.290 174.990 0.023 0.000 1.046 193 C CA -0.411 58.471 59.018 -0.227 0.000 1.242 193 C CB 0.002 27.619 27.740 -0.206 0.000 1.693 193 C HN 1.054 nan 8.230 nan 0.000 0.497 194 H N 2.492 121.650 119.070 0.146 0.000 2.917 194 H HA 0.489 5.050 4.556 0.008 0.000 0.299 194 H C -2.958 172.487 175.328 0.194 0.000 1.418 194 H CA -1.209 54.952 56.048 0.188 0.000 1.138 194 H CB 0.091 29.978 29.762 0.209 0.000 1.830 194 H HN 0.070 nan 8.280 nan 0.000 0.514 195 P HA -0.123 nan 4.420 nan 0.000 0.225 195 P C 0.320 177.789 177.300 0.282 0.000 1.148 195 P CA 1.271 64.410 63.100 0.066 0.000 0.779 195 P CB 0.021 31.603 31.700 -0.197 0.000 0.780 196 Y N -2.877 117.674 120.300 0.419 0.000 2.490 196 Y HA 0.278 4.833 4.550 0.008 0.000 0.281 196 Y C 0.742 176.769 175.900 0.212 0.000 1.174 196 Y CA -0.429 57.847 58.100 0.294 0.000 1.295 196 Y CB -0.231 38.390 38.460 0.268 0.000 1.062 196 Y HN -0.097 nan 8.280 nan 0.000 0.522 197 F N 1.460 121.361 119.950 -0.081 0.000 2.883 197 F HA 0.220 4.752 4.527 0.008 0.000 0.383 197 F C 0.381 176.038 175.800 -0.239 0.000 1.342 197 F CA -1.651 56.188 58.000 -0.269 0.000 1.150 197 F CB -0.499 38.197 39.000 -0.507 0.000 2.189 197 F HN -0.024 nan 8.300 nan 0.000 0.593 198 N N 1.453 120.132 118.700 -0.035 0.000 2.515 198 N HA -0.060 4.685 4.740 0.008 0.000 0.185 198 N C 0.450 175.853 175.510 -0.178 0.000 1.109 198 N CA 0.474 53.499 53.050 -0.041 0.000 0.903 198 N CB -0.083 38.500 38.487 0.161 0.000 0.969 198 N HN 0.294 nan 8.380 nan 0.000 0.450 199 R N -0.554 119.764 120.500 -0.304 0.000 3.641 199 R HA -0.179 4.166 4.340 0.008 0.000 0.286 199 R C 0.939 177.126 176.300 -0.189 0.000 1.153 199 R CA 0.882 56.797 56.100 -0.308 0.000 0.775 199 R CB -3.257 26.817 30.300 -0.377 0.000 1.215 199 R HN 0.697 nan 8.270 nan 0.000 0.474 200 S N -0.127 115.488 115.700 -0.141 0.000 2.370 200 S HA -0.166 4.309 4.470 0.008 0.000 0.226 200 S C 1.670 176.156 174.600 -0.189 0.000 1.033 200 S CA 1.208 59.332 58.200 -0.126 0.000 1.011 200 S CB 0.005 63.159 63.200 -0.077 0.000 0.852 200 S HN 0.554 nan 8.310 nan 0.000 0.457 201 K N 0.597 120.810 120.400 -0.311 0.000 2.025 201 K HA 0.058 4.383 4.320 0.008 0.000 0.207 201 K C 2.183 178.475 176.600 -0.513 0.000 1.049 201 K CA 1.212 57.141 56.287 -0.598 0.000 0.933 201 K CB -0.478 31.322 32.500 -1.167 0.000 0.714 201 K HN 0.286 nan 8.250 nan 0.000 0.438 202 L N 1.498 122.546 121.223 -0.292 0.000 2.093 202 L HA -0.121 4.223 4.340 0.008 0.000 0.208 202 L C 2.084 178.993 176.870 0.065 0.000 1.085 202 L CA 1.233 56.110 54.840 0.061 0.000 0.755 202 L CB -0.489 41.624 42.059 0.089 0.000 0.904 202 L HN 0.092 nan 8.230 nan 0.000 0.435 203 L N -0.551 120.644 121.223 -0.047 0.000 2.046 203 L HA -0.206 4.139 4.340 0.008 0.000 0.208 203 L C 2.054 178.903 176.870 -0.035 0.000 1.077 203 L CA 1.933 56.744 54.840 -0.049 0.000 0.747 203 L CB -0.996 41.005 42.059 -0.096 0.000 0.896 203 L HN 0.292 nan 8.230 nan 0.000 0.432 204 D N -0.943 119.430 120.400 -0.046 0.000 2.117 204 D HA -0.236 4.409 4.640 0.008 0.000 0.197 204 D C 2.006 178.313 176.300 0.012 0.000 0.987 204 D CA 1.566 55.547 54.000 -0.033 0.000 0.829 204 D CB -0.299 40.472 40.800 -0.049 0.000 0.961 204 D HN 0.424 nan 8.370 nan 0.000 0.460 205 F N 1.424 121.352 119.950 -0.037 0.000 2.075 205 F HA -0.252 4.279 4.527 0.008 0.000 0.297 205 F C 2.393 178.194 175.800 0.002 0.000 1.113 205 F CA 1.255 59.270 58.000 0.024 0.000 1.218 205 F CB -0.523 38.556 39.000 0.131 0.000 0.984 205 F HN -0.013 nan 8.300 nan 0.000 0.472 206 C N 1.065 120.359 119.300 -0.009 0.000 2.398 206 C HA -0.216 4.249 4.460 0.008 0.000 0.276 206 C C 2.713 177.590 174.990 -0.189 0.000 1.222 206 C CA 1.567 60.511 59.018 -0.122 0.000 1.746 206 C CB -1.239 26.501 27.740 -0.001 0.000 2.039 206 C HN 0.474 nan 8.230 nan 0.000 0.470 207 K N 1.350 121.671 120.400 -0.132 0.000 2.103 207 K HA -0.154 4.171 4.320 0.008 0.000 0.207 207 K C 2.182 178.687 176.600 -0.158 0.000 1.048 207 K CA 1.862 58.076 56.287 -0.122 0.000 0.930 207 K CB -0.296 32.151 32.500 -0.088 0.000 0.716 207 K HN 0.676 nan 8.250 nan 0.000 0.444 208 S N 0.704 116.279 115.700 -0.209 0.000 2.442 208 S HA -0.060 4.415 4.470 0.008 0.000 0.236 208 S C 1.412 175.856 174.600 -0.260 0.000 1.007 208 S CA 0.905 58.977 58.200 -0.213 0.000 0.965 208 S CB 0.060 63.135 63.200 -0.208 0.000 0.773 208 S HN 0.087 nan 8.310 nan 0.000 0.504 209 K N 0.714 120.905 120.400 -0.348 0.000 2.373 209 K HA 0.189 4.514 4.320 0.008 0.000 0.202 209 K C -0.015 176.474 176.600 -0.185 0.000 1.025 209 K CA 0.429 56.533 56.287 -0.306 0.000 1.115 209 K CB -0.175 32.050 32.500 -0.458 0.000 0.858 209 K HN 0.317 nan 8.250 nan 0.000 0.525 210 D N 0.982 121.291 120.400 -0.152 0.000 2.800 210 D HA -0.182 4.463 4.640 0.008 0.000 0.232 210 D C -0.932 175.314 176.300 -0.090 0.000 1.137 210 D CA 0.472 54.410 54.000 -0.103 0.000 0.718 210 D CB -1.415 39.336 40.800 -0.081 0.000 1.084 210 D HN 0.278 nan 8.370 nan 0.000 0.432 211 I N 0.226 120.733 120.570 -0.106 0.000 2.378 211 I HA 0.271 4.446 4.170 0.008 0.000 0.291 211 I C 0.663 176.744 176.117 -0.059 0.000 0.992 211 I CA -1.141 60.114 61.300 -0.076 0.000 1.154 211 I CB 1.871 39.820 38.000 -0.084 0.000 1.315 211 I HN -0.253 nan 8.210 nan 0.000 0.448 212 V N 7.096 126.987 119.914 -0.038 0.000 2.530 212 V HA 0.155 4.280 4.120 0.008 0.000 0.282 212 V C 0.148 176.231 176.094 -0.018 0.000 1.048 212 V CA -0.362 61.920 62.300 -0.030 0.000 0.997 212 V CB 1.483 33.295 31.823 -0.018 0.000 0.987 212 V HN 0.483 nan 8.190 nan 0.000 0.477 213 L N 6.185 127.392 121.223 -0.026 0.000 2.276 213 L HA 0.536 4.881 4.340 0.008 0.000 0.286 213 L C -0.592 176.270 176.870 -0.014 0.000 1.061 213 L CA -0.081 54.744 54.840 -0.025 0.000 0.807 213 L CB 1.317 43.346 42.059 -0.050 0.000 1.177 213 L HN 0.451 nan 8.230 nan 0.000 0.429 214 V N 5.172 125.092 119.914 0.011 0.000 2.409 214 V HA 0.574 4.698 4.120 0.008 0.000 0.291 214 V C 0.179 176.295 176.094 0.038 0.000 1.020 214 V CA -0.605 61.721 62.300 0.044 0.000 0.848 214 V CB 1.473 33.358 31.823 0.103 0.000 0.990 214 V HN 0.871 nan 8.190 nan 0.000 0.430 215 A N 5.585 128.421 122.820 0.027 0.000 2.289 215 A HA 0.780 5.105 4.320 0.008 0.000 0.298 215 A C -0.708 176.945 177.584 0.116 0.000 1.208 215 A CA -0.318 51.724 52.037 0.007 0.000 0.845 215 A CB 0.257 19.261 19.000 0.007 0.000 1.125 215 A HN 0.996 nan 8.150 nan 0.000 0.517 216 Y N 0.192 120.566 120.300 0.123 0.000 2.602 216 Y HA 0.617 5.172 4.550 0.008 0.000 0.330 216 Y C 0.605 176.659 175.900 0.257 0.000 1.114 216 Y CA -1.325 56.867 58.100 0.153 0.000 1.182 216 Y CB 0.733 39.268 38.460 0.124 0.000 1.305 216 Y HN 0.787 nan 8.280 nan 0.000 0.502 217 S N -0.891 115.169 115.700 0.600 0.000 3.587 217 S HA -0.272 4.202 4.470 0.008 0.000 0.337 217 S C 1.062 175.877 174.600 0.358 0.000 1.119 217 S CA 0.724 59.222 58.200 0.498 0.000 0.976 217 S CB -1.747 61.901 63.200 0.747 0.000 0.922 217 S HN 1.208 nan 8.310 nan 0.000 0.503 218 A N -0.100 122.883 122.820 0.272 0.000 2.121 218 A HA 0.158 4.483 4.320 0.008 0.000 0.218 218 A C 1.536 179.214 177.584 0.157 0.000 1.154 218 A CA 1.254 53.426 52.037 0.226 0.000 0.679 218 A CB -0.208 18.891 19.000 0.165 0.000 0.795 218 A HN 0.647 nan 8.150 nan 0.000 0.458 219 L N -1.789 119.493 121.223 0.099 0.000 2.769 219 L HA 0.331 4.676 4.340 0.008 0.000 0.240 219 L C 1.349 178.173 176.870 -0.077 0.000 1.163 219 L CA 0.466 55.319 54.840 0.021 0.000 0.962 219 L CB 0.223 42.300 42.059 0.030 0.000 1.258 219 L HN 0.507 nan 8.230 nan 0.000 0.513 220 G N 0.200 108.925 108.800 -0.124 0.000 2.168 220 G HA2 -0.245 3.720 3.960 0.008 0.000 0.197 220 G HA3 -0.245 3.720 3.960 0.008 0.000 0.197 220 G C 0.211 174.750 174.900 -0.602 0.000 0.997 220 G CA 0.311 45.161 45.100 -0.417 0.000 0.658 220 G HN 0.674 nan 8.290 nan 0.000 0.513 221 S N -2.234 113.355 115.700 -0.185 0.000 3.860 221 S HA -0.194 4.280 4.470 0.008 0.000 0.712 221 S C 0.531 175.046 174.600 -0.142 0.000 1.287 221 S CA 1.170 59.324 58.200 -0.077 0.000 1.330 221 S CB -0.905 62.232 63.200 -0.106 0.000 0.442 221 S HN 1.232 nan 8.310 nan 0.000 0.798 222 Q N 0.790 120.554 119.800 -0.061 0.000 2.403 222 Q HA 0.232 4.577 4.340 0.008 0.000 0.203 222 Q C 0.470 176.390 176.000 -0.135 0.000 0.932 222 Q CA 0.432 56.182 55.803 -0.089 0.000 0.945 222 Q CB -0.130 28.579 28.738 -0.047 0.000 1.045 222 Q HN 0.671 nan 8.270 nan 0.000 0.511 223 R N 1.855 122.246 120.500 -0.182 0.000 3.336 223 R HA -0.135 4.210 4.340 0.008 0.000 0.260 223 R C -0.643 175.545 176.300 -0.187 0.000 1.032 223 R CA 0.331 56.319 56.100 -0.186 0.000 0.693 223 R CB -1.808 28.387 30.300 -0.175 0.000 1.134 223 R HN 0.307 nan 8.270 nan 0.000 0.433 224 D N 1.200 121.461 120.400 -0.232 0.000 2.450 224 D HA -0.005 4.640 4.640 0.008 0.000 0.247 224 D C 0.933 176.949 176.300 -0.473 0.000 1.162 224 D CA 0.386 54.159 54.000 -0.379 0.000 0.879 224 D CB 0.762 41.247 40.800 -0.526 0.000 1.163 224 D HN 0.230 nan 8.370 nan 0.000 0.472 225 K N 2.907 123.093 120.400 -0.357 0.000 2.360 225 K HA -0.114 4.211 4.320 0.008 0.000 0.201 225 K C 1.919 178.319 176.600 -0.335 0.000 1.046 225 K CA 0.702 56.828 56.287 -0.268 0.000 0.945 225 K CB 0.298 32.690 32.500 -0.180 0.000 0.750 225 K HN 0.372 nan 8.250 nan 0.000 0.464 226 R N -0.492 119.636 120.500 -0.619 0.000 2.115 226 R HA -0.144 4.201 4.340 0.008 0.000 0.230 226 R C 1.063 177.180 176.300 -0.304 0.000 1.111 226 R CA 1.732 57.456 56.100 -0.626 0.000 0.976 226 R CB 0.010 29.663 30.300 -1.080 0.000 0.870 226 R HN 0.448 nan 8.270 nan 0.000 0.445 227 W N -2.183 119.147 121.300 0.049 0.000 2.324 227 W HA 0.382 5.047 4.660 0.008 0.000 0.316 227 W C -0.382 176.157 176.519 0.033 0.000 0.927 227 W CA -0.482 56.911 57.345 0.080 0.000 1.438 227 W CB -0.048 29.501 29.460 0.147 0.000 1.085 227 W HN -0.349 nan 8.180 nan 0.000 0.532 228 V N 2.686 122.635 119.914 0.059 0.000 2.539 228 V HA 0.177 4.302 4.120 0.008 0.000 0.292 228 V C -0.129 176.006 176.094 0.069 0.000 1.045 228 V CA -0.480 61.869 62.300 0.082 0.000 0.945 228 V CB 1.500 33.322 31.823 -0.002 0.000 0.993 228 V HN -0.061 nan 8.190 nan 0.000 0.464 229 D N 6.200 126.658 120.400 0.097 0.000 2.339 229 D HA 0.176 4.821 4.640 0.008 0.000 0.256 229 D C -1.257 175.070 176.300 0.046 0.000 1.214 229 D CA -1.937 52.099 54.000 0.059 0.000 0.877 229 D CB 1.619 42.443 40.800 0.040 0.000 1.111 229 D HN 0.244 nan 8.370 nan 0.000 0.478 230 P HA -0.100 nan 4.420 nan 0.000 0.228 230 P C 0.650 177.960 177.300 0.017 0.000 1.151 230 P CA 0.526 63.630 63.100 0.008 0.000 0.770 230 P CB 0.364 32.058 31.700 -0.010 0.000 0.786 231 N N 0.294 119.004 118.700 0.017 0.000 2.396 231 N HA -0.043 4.702 4.740 0.008 0.000 0.180 231 N C 0.840 176.363 175.510 0.022 0.000 1.028 231 N CA 0.545 53.601 53.050 0.010 0.000 0.893 231 N CB -0.251 38.233 38.487 -0.005 0.000 0.967 231 N HN 0.268 nan 8.380 nan 0.000 0.440 232 S N 2.395 118.126 115.700 0.052 0.000 2.560 232 S HA 0.172 4.647 4.470 0.008 0.000 0.284 232 S C -2.336 172.353 174.600 0.148 0.000 1.327 232 S CA -1.182 57.073 58.200 0.091 0.000 1.055 232 S CB 0.777 64.088 63.200 0.184 0.000 0.868 232 S HN 0.062 nan 8.310 nan 0.000 0.506 233 P HA 0.165 nan 4.420 nan 0.000 0.271 233 P C -0.685 176.803 177.300 0.313 0.000 1.218 233 P CA -0.542 62.671 63.100 0.188 0.000 0.780 233 P CB 0.454 32.237 31.700 0.138 0.000 0.901 234 V N 4.701 124.730 119.914 0.191 0.000 2.405 234 V HA -0.046 4.078 4.120 0.008 0.000 0.264 234 V C 2.051 178.212 176.094 0.112 0.000 1.048 234 V CA -0.042 62.316 62.300 0.097 0.000 0.966 234 V CB 0.133 31.970 31.823 0.023 0.000 1.015 234 V HN 0.550 nan 8.190 nan 0.000 0.477 235 L N 5.769 127.020 121.223 0.045 0.000 1.997 235 L HA -0.191 4.154 4.340 0.008 0.000 0.216 235 L C 1.888 178.665 176.870 -0.155 0.000 1.074 235 L CA 2.182 56.917 54.840 -0.176 0.000 0.763 235 L CB -0.218 41.686 42.059 -0.258 0.000 0.890 235 L HN 0.617 nan 8.230 nan 0.000 0.434 236 L N -0.898 120.267 121.223 -0.095 0.000 2.551 236 L HA -0.084 4.261 4.340 0.008 0.000 0.228 236 L C 1.896 178.749 176.870 -0.029 0.000 1.153 236 L CA 0.490 55.291 54.840 -0.065 0.000 0.851 236 L CB -0.539 41.491 42.059 -0.049 0.000 0.959 236 L HN 0.398 nan 8.230 nan 0.000 0.451 237 E N -0.208 119.990 120.200 -0.004 0.000 2.489 237 E HA -0.072 4.283 4.350 0.008 0.000 0.193 237 E C 0.232 176.859 176.600 0.046 0.000 1.057 237 E CA -0.216 56.198 56.400 0.023 0.000 0.866 237 E CB 0.111 29.833 29.700 0.037 0.000 0.916 237 E HN 0.339 nan 8.360 nan 0.000 0.500 238 D N 1.444 121.870 120.400 0.043 0.000 2.487 238 D HA -0.055 4.590 4.640 0.008 0.000 0.243 238 D C -1.262 175.071 176.300 0.054 0.000 1.154 238 D CA -1.214 52.840 54.000 0.090 0.000 0.876 238 D CB 1.028 41.852 40.800 0.040 0.000 1.161 238 D HN -0.103 nan 8.370 nan 0.000 0.478 239 P HA -0.159 nan 4.420 nan 0.000 0.217 239 P C 1.436 178.756 177.300 0.034 0.000 1.150 239 P CA 0.534 63.658 63.100 0.041 0.000 0.832 239 P CB 0.177 31.902 31.700 0.040 0.000 0.787 240 V N 0.747 120.685 119.914 0.041 0.000 2.261 240 V HA -0.234 3.890 4.120 0.008 0.000 0.246 240 V C 2.842 178.946 176.094 0.017 0.000 1.047 240 V CA 1.632 63.950 62.300 0.029 0.000 1.015 240 V CB -1.340 30.501 31.823 0.030 0.000 0.642 240 V HN 0.009 nan 8.190 nan 0.000 0.446 241 L N -0.660 120.563 121.223 -0.001 0.000 2.012 241 L HA -0.250 4.095 4.340 0.008 0.000 0.210 241 L C 2.668 179.542 176.870 0.006 0.000 1.073 241 L CA 1.821 56.653 54.840 -0.013 0.000 0.748 241 L CB -0.853 41.175 42.059 -0.051 0.000 0.891 241 L HN 0.416 nan 8.230 nan 0.000 0.431 242 C N -0.319 118.986 119.300 0.007 0.000 2.425 242 C HA -0.106 4.359 4.460 0.008 0.000 0.277 242 C C 3.148 178.147 174.990 0.014 0.000 1.280 242 C CA 0.558 59.581 59.018 0.008 0.000 1.744 242 C CB -1.075 26.670 27.740 0.008 0.000 1.989 242 C HN 0.617 nan 8.230 nan 0.000 0.491 243 A N 0.525 123.356 122.820 0.019 0.000 1.902 243 A HA -0.110 4.215 4.320 0.008 0.000 0.217 243 A C 2.121 179.726 177.584 0.036 0.000 1.181 243 A CA 1.455 53.504 52.037 0.020 0.000 0.623 243 A CB -0.630 18.383 19.000 0.021 0.000 0.818 243 A HN 0.615 nan 8.150 nan 0.000 0.443 244 L N -0.876 120.384 121.223 0.061 0.000 2.083 244 L HA -0.203 4.142 4.340 0.008 0.000 0.209 244 L C 3.092 180.056 176.870 0.157 0.000 1.083 244 L CA 0.985 55.907 54.840 0.137 0.000 0.752 244 L CB -0.564 41.580 42.059 0.141 0.000 0.899 244 L HN 0.464 nan 8.230 nan 0.000 0.433 245 A N 0.051 122.909 122.820 0.065 0.000 1.902 245 A HA -0.250 4.075 4.320 0.008 0.000 0.217 245 A C 2.409 179.991 177.584 -0.003 0.000 1.181 245 A CA 1.897 53.942 52.037 0.013 0.000 0.623 245 A CB -0.407 18.588 19.000 -0.009 0.000 0.818 245 A HN 0.303 nan 8.150 nan 0.000 0.443 246 K N -0.120 120.280 120.400 -0.001 0.000 2.026 246 K HA -0.186 4.138 4.320 0.008 0.000 0.208 246 K C 2.220 178.800 176.600 -0.034 0.000 1.048 246 K CA 1.753 58.030 56.287 -0.017 0.000 0.929 246 K CB -0.200 32.293 32.500 -0.012 0.000 0.713 246 K HN 0.445 nan 8.250 nan 0.000 0.439 247 K N -0.155 120.221 120.400 -0.038 0.000 2.032 247 K HA -0.193 4.132 4.320 0.008 0.000 0.209 247 K C 1.665 178.136 176.600 -0.214 0.000 1.048 247 K CA 1.600 57.810 56.287 -0.127 0.000 0.927 247 K CB -0.103 32.305 32.500 -0.153 0.000 0.712 247 K HN 0.380 nan 8.250 nan 0.000 0.441 248 H N 0.342 119.371 119.070 -0.069 0.000 2.539 248 H HA 0.095 4.656 4.556 0.008 0.000 0.267 248 H C -0.034 175.187 175.328 -0.179 0.000 0.982 248 H CA 0.530 56.505 56.048 -0.123 0.000 1.146 248 H CB 0.367 30.006 29.762 -0.205 0.000 1.382 248 H HN 0.186 nan 8.280 nan 0.000 0.577 249 K N 1.011 121.375 120.400 -0.059 0.000 3.148 249 K HA -0.185 4.140 4.320 0.008 0.000 0.267 249 K C 0.208 176.727 176.600 -0.135 0.000 0.996 249 K CA 0.341 56.581 56.287 -0.078 0.000 0.737 249 K CB -0.382 32.083 32.500 -0.058 0.000 1.308 249 K HN 0.216 nan 8.250 nan 0.000 0.470 250 R N -0.521 119.869 120.500 -0.183 0.000 3.378 250 R HA 0.470 4.814 4.340 0.008 0.000 0.224 250 R C 0.635 176.857 176.300 -0.130 0.000 1.689 250 R CA 0.050 55.998 56.100 -0.252 0.000 0.985 250 R CB 0.124 30.069 30.300 -0.592 0.000 1.957 250 R HN 0.283 nan 8.270 nan 0.000 0.541 251 T N -1.999 112.493 114.554 -0.104 0.000 2.930 251 T HA 0.399 4.753 4.350 0.008 0.000 0.290 251 T C -2.246 172.442 174.700 -0.020 0.000 1.052 251 T CA -1.853 60.222 62.100 -0.041 0.000 1.017 251 T CB 2.403 71.262 68.868 -0.015 0.000 1.137 251 T HN 0.054 nan 8.240 nan 0.000 0.511 252 P HA -0.009 nan 4.420 nan 0.000 0.218 252 P C 1.656 178.964 177.300 0.013 0.000 1.148 252 P CA 1.399 64.499 63.100 -0.001 0.000 0.822 252 P CB -0.280 31.414 31.700 -0.011 0.000 0.784 253 A N -0.380 122.452 122.820 0.019 0.000 1.883 253 A HA -0.192 4.133 4.320 0.008 0.000 0.217 253 A C 2.232 179.860 177.584 0.073 0.000 1.186 253 A CA 1.560 53.622 52.037 0.041 0.000 0.624 253 A CB -1.697 17.331 19.000 0.047 0.000 0.822 253 A HN 0.125 nan 8.150 nan 0.000 0.444 254 L N -0.310 120.963 121.223 0.083 0.000 2.083 254 L HA -0.186 4.159 4.340 0.008 0.000 0.209 254 L C 2.409 179.435 176.870 0.261 0.000 1.083 254 L CA 0.752 55.691 54.840 0.166 0.000 0.752 254 L CB -0.454 41.689 42.059 0.140 0.000 0.899 254 L HN 0.340 nan 8.230 nan 0.000 0.433 255 I N 0.156 120.836 120.570 0.184 0.000 2.226 255 I HA -0.262 3.912 4.170 0.008 0.000 0.245 255 I C 2.836 179.033 176.117 0.134 0.000 1.100 255 I CA 1.665 63.077 61.300 0.186 0.000 1.374 255 I CB -1.551 36.502 38.000 0.089 0.000 1.057 255 I HN 0.190 nan 8.210 nan 0.000 0.413 256 A N 0.968 123.844 122.820 0.092 0.000 1.902 256 A HA -0.144 4.180 4.320 0.008 0.000 0.217 256 A C 2.413 180.082 177.584 0.142 0.000 1.181 256 A CA 1.299 53.398 52.037 0.103 0.000 0.623 256 A CB -0.768 18.268 19.000 0.060 0.000 0.818 256 A HN 0.405 nan 8.150 nan 0.000 0.443 257 L N -1.493 119.786 121.223 0.094 0.000 2.072 257 L HA -0.116 4.229 4.340 0.008 0.000 0.205 257 L C 2.740 179.592 176.870 -0.029 0.000 1.079 257 L CA 1.539 56.402 54.840 0.038 0.000 0.752 257 L CB -0.435 41.631 42.059 0.012 0.000 0.906 257 L HN 0.335 nan 8.230 nan 0.000 0.436 258 R N -0.191 120.283 120.500 -0.043 0.000 2.092 258 R HA -0.237 4.107 4.340 0.008 0.000 0.231 258 R C 2.305 178.548 176.300 -0.094 0.000 1.119 258 R CA 1.474 57.454 56.100 -0.200 0.000 0.970 258 R CB -0.914 29.134 30.300 -0.420 0.000 0.864 258 R HN 0.305 nan 8.270 nan 0.000 0.440 259 Y N 1.166 121.406 120.300 -0.099 0.000 2.102 259 Y HA -0.323 4.232 4.550 0.008 0.000 0.280 259 Y C 1.852 177.714 175.900 -0.063 0.000 1.178 259 Y CA 2.204 60.266 58.100 -0.064 0.000 1.146 259 Y CB -0.312 38.135 38.460 -0.022 0.000 0.968 259 Y HN 0.156 nan 8.280 nan 0.000 0.504 260 Q N 0.234 119.922 119.800 -0.186 0.000 2.050 260 Q HA -0.167 4.178 4.340 0.008 0.000 0.202 260 Q C 2.562 178.430 176.000 -0.219 0.000 0.980 260 Q CA 1.809 57.454 55.803 -0.264 0.000 0.840 260 Q CB -0.781 27.900 28.738 -0.096 0.000 0.898 260 Q HN 0.564 nan 8.270 nan 0.000 0.424 261 L N 0.628 121.750 121.223 -0.168 0.000 2.042 261 L HA -0.237 4.108 4.340 0.008 0.000 0.210 261 L C 2.409 179.194 176.870 -0.142 0.000 1.076 261 L CA 1.408 56.160 54.840 -0.146 0.000 0.749 261 L CB -0.458 41.493 42.059 -0.181 0.000 0.893 261 L HN 0.323 nan 8.230 nan 0.000 0.432 262 Q N -0.196 119.502 119.800 -0.169 0.000 2.369 262 Q HA -0.123 4.222 4.340 0.008 0.000 0.206 262 Q C 1.738 177.647 176.000 -0.150 0.000 0.963 262 Q CA 0.628 56.349 55.803 -0.138 0.000 0.894 262 Q CB 0.124 28.793 28.738 -0.115 0.000 0.965 262 Q HN 0.570 nan 8.270 nan 0.000 0.475 263 R N -1.056 119.308 120.500 -0.227 0.000 2.393 263 R HA 0.224 4.568 4.340 0.008 0.000 0.244 263 R C 0.616 176.819 176.300 -0.162 0.000 0.920 263 R CA 0.642 56.610 56.100 -0.220 0.000 1.076 263 R CB 0.307 30.392 30.300 -0.357 0.000 1.119 263 R HN 0.090 nan 8.270 nan 0.000 0.524 264 G N 0.983 109.704 108.800 -0.131 0.000 2.149 264 G HA2 -0.225 3.740 3.960 0.008 0.000 0.235 264 G HA3 -0.225 3.740 3.960 0.008 0.000 0.235 264 G C -0.202 174.646 174.900 -0.087 0.000 1.018 264 G CA 0.083 45.130 45.100 -0.089 0.000 0.728 264 G HN 0.181 nan 8.290 nan 0.000 0.508 265 V N 0.658 120.506 119.914 -0.110 0.000 2.427 265 V HA 0.513 4.638 4.120 0.008 0.000 0.286 265 V C 1.010 177.071 176.094 -0.055 0.000 1.034 265 V CA -0.809 61.436 62.300 -0.091 0.000 0.893 265 V CB 1.853 33.597 31.823 -0.131 0.000 0.982 265 V HN 0.233 nan 8.190 nan 0.000 0.452 266 V N 5.809 125.711 119.914 -0.021 0.000 2.555 266 V HA 0.243 4.368 4.120 0.008 0.000 0.286 266 V C 0.132 176.229 176.094 0.005 0.000 1.044 266 V CA 0.066 62.372 62.300 0.010 0.000 1.026 266 V CB 1.546 33.398 31.823 0.048 0.000 0.981 266 V HN 0.602 nan 8.190 nan 0.000 0.480 267 V N 7.395 127.308 119.914 -0.001 0.000 2.495 267 V HA 0.538 4.663 4.120 0.008 0.000 0.298 267 V C -0.287 175.824 176.094 0.028 0.000 1.031 267 V CA -0.522 61.787 62.300 0.015 0.000 0.871 267 V CB 1.755 33.581 31.823 0.005 0.000 0.988 267 V HN 0.732 nan 8.190 nan 0.000 0.432 268 L N 5.843 127.100 121.223 0.056 0.000 2.379 268 L HA 0.860 5.205 4.340 0.008 0.000 0.269 268 L C 0.176 177.118 176.870 0.120 0.000 1.084 268 L CA -0.394 54.488 54.840 0.070 0.000 0.802 268 L CB 1.613 43.714 42.059 0.070 0.000 1.175 268 L HN 0.748 nan 8.230 nan 0.000 0.448 269 A N 2.703 125.608 122.820 0.142 0.000 2.414 269 A HA 0.444 4.769 4.320 0.008 0.000 0.286 269 A C -0.940 176.644 177.584 0.000 0.000 1.073 269 A CA -0.672 51.450 52.037 0.141 0.000 0.727 269 A CB 1.376 20.541 19.000 0.275 0.000 1.215 269 A HN 0.523 nan 8.150 nan 0.000 0.430 270 K N 1.630 121.991 120.400 -0.064 0.000 2.234 270 K HA 0.597 4.922 4.320 0.008 0.000 0.282 270 K C -0.816 175.793 176.600 0.016 0.000 1.039 270 K CA 0.168 56.341 56.287 -0.189 0.000 0.928 270 K CB 1.210 33.606 32.500 -0.175 0.000 1.039 270 K HN 0.711 nan 8.250 nan 0.000 0.470 271 S N 3.929 119.732 115.700 0.171 0.000 2.546 271 S HA 0.408 4.883 4.470 0.008 0.000 0.272 271 S C -1.072 173.811 174.600 0.471 0.000 1.140 271 S CA -0.558 57.800 58.200 0.264 0.000 0.920 271 S CB 0.529 63.870 63.200 0.234 0.000 1.083 271 S HN 0.515 nan 8.310 nan 0.000 0.476 272 Y N 2.890 123.231 120.300 0.069 0.000 2.607 272 Y HA 0.426 4.981 4.550 0.008 0.000 0.266 272 Y C 0.901 176.829 175.900 0.047 0.000 1.178 272 Y CA -0.625 57.515 58.100 0.067 0.000 1.226 272 Y CB 0.191 38.657 38.460 0.011 0.000 1.144 272 Y HN 0.617 nan 8.280 nan 0.000 0.528 273 N N 0.916 119.719 118.700 0.172 0.000 2.392 273 N HA 0.030 4.775 4.740 0.008 0.000 0.283 273 N C 0.877 176.431 175.510 0.073 0.000 1.003 273 N CA 0.115 53.225 53.050 0.100 0.000 0.892 273 N CB 1.388 39.927 38.487 0.087 0.000 1.193 273 N HN 0.342 nan 8.380 nan 0.000 0.487 274 E N 2.362 122.586 120.200 0.041 0.000 2.110 274 E HA -0.233 4.121 4.350 0.008 0.000 0.193 274 E C 0.628 177.254 176.600 0.043 0.000 0.988 274 E CA 1.632 58.048 56.400 0.026 0.000 0.804 274 E CB 0.410 30.115 29.700 0.008 0.000 0.745 274 E HN 0.583 nan 8.360 nan 0.000 0.458 275 Q N 0.117 119.945 119.800 0.046 0.000 2.083 275 Q HA -0.024 4.321 4.340 0.008 0.000 0.198 275 Q C 2.071 178.113 176.000 0.070 0.000 0.969 275 Q CA 1.159 56.992 55.803 0.050 0.000 0.838 275 Q CB -0.097 28.664 28.738 0.038 0.000 0.900 275 Q HN 0.184 nan 8.270 nan 0.000 0.436 276 R N -0.090 120.459 120.500 0.081 0.000 2.115 276 R HA -0.004 4.341 4.340 0.008 0.000 0.230 276 R C 2.158 178.552 176.300 0.157 0.000 1.111 276 R CA 1.012 57.176 56.100 0.106 0.000 0.976 276 R CB -0.349 30.011 30.300 0.100 0.000 0.870 276 R HN 0.274 nan 8.270 nan 0.000 0.445 277 I N 0.485 121.150 120.570 0.159 0.000 2.226 277 I HA -0.289 3.885 4.170 0.008 0.000 0.245 277 I C 2.395 178.675 176.117 0.271 0.000 1.100 277 I CA 1.462 62.892 61.300 0.217 0.000 1.374 277 I CB -0.177 37.867 38.000 0.073 0.000 1.057 277 I HN 0.127 nan 8.210 nan 0.000 0.413 278 R N 0.044 120.639 120.500 0.159 0.000 2.090 278 R HA -0.171 4.174 4.340 0.008 0.000 0.228 278 R C 2.287 178.657 176.300 0.116 0.000 1.110 278 R CA 1.033 57.209 56.100 0.126 0.000 0.973 278 R CB -0.368 29.979 30.300 0.077 0.000 0.869 278 R HN 0.454 nan 8.270 nan 0.000 0.440 279 Q N 0.901 120.768 119.800 0.112 0.000 2.096 279 Q HA -0.174 4.171 4.340 0.008 0.000 0.204 279 Q C 1.400 177.465 176.000 0.109 0.000 0.982 279 Q CA 1.496 57.355 55.803 0.094 0.000 0.850 279 Q CB 0.041 28.828 28.738 0.080 0.000 0.901 279 Q HN 0.269 nan 8.270 nan 0.000 0.422 280 N N 0.255 119.053 118.700 0.164 0.000 2.223 280 N HA -0.144 4.600 4.740 0.008 0.000 0.185 280 N C 1.751 177.283 175.510 0.037 0.000 1.016 280 N CA 1.440 54.590 53.050 0.167 0.000 0.863 280 N CB -0.356 38.344 38.487 0.356 0.000 0.983 280 N HN 0.370 nan 8.380 nan 0.000 0.429 281 V N -1.204 118.708 119.914 -0.002 0.000 3.141 281 V HA -0.073 4.051 4.120 0.008 0.000 0.265 281 V C 1.541 177.667 176.094 0.054 0.000 1.126 281 V CA 1.090 63.347 62.300 -0.072 0.000 1.141 281 V CB -0.772 30.990 31.823 -0.103 0.000 0.743 281 V HN 0.120 nan 8.190 nan 0.000 0.492 282 Q N -0.001 119.840 119.800 0.067 0.000 2.541 282 Q HA 0.015 4.359 4.340 0.008 0.000 0.215 282 Q C 2.167 178.250 176.000 0.139 0.000 0.977 282 Q CA 1.102 56.976 55.803 0.117 0.000 0.934 282 Q CB -0.007 28.796 28.738 0.109 0.000 0.988 282 Q HN 0.637 nan 8.270 nan 0.000 0.521 283 V N -0.193 119.697 119.914 -0.040 0.000 2.568 283 V HA -0.233 3.892 4.120 0.008 0.000 0.253 283 V C 1.152 177.016 176.094 -0.384 0.000 1.072 283 V CA 1.584 63.761 62.300 -0.206 0.000 1.084 283 V CB -0.283 31.282 31.823 -0.430 0.000 0.676 283 V HN 0.344 nan 8.190 nan 0.000 0.469 284 F N 0.392 120.315 119.950 -0.044 0.000 2.748 284 F HA 0.103 4.634 4.527 0.008 0.000 0.299 284 F C 2.243 178.026 175.800 -0.027 0.000 1.154 284 F CA 0.890 58.849 58.000 -0.069 0.000 1.446 284 F CB -0.278 38.687 39.000 -0.059 0.000 1.112 284 F HN 0.284 nan 8.300 nan 0.000 0.584 285 E N -0.574 119.742 120.200 0.193 0.000 2.447 285 E HA 0.060 4.415 4.350 0.008 0.000 0.195 285 E C -0.071 176.694 176.600 0.276 0.000 1.028 285 E CA 0.153 56.686 56.400 0.221 0.000 0.876 285 E CB 0.236 30.074 29.700 0.230 0.000 0.885 285 E HN 0.413 nan 8.360 nan 0.000 0.500 286 F N -1.269 118.694 119.950 0.023 0.000 2.685 286 F HA 0.532 5.064 4.527 0.008 0.000 0.315 286 F C -1.312 174.479 175.800 -0.015 0.000 1.126 286 F CA -1.334 56.675 58.000 0.016 0.000 0.950 286 F CB 1.380 40.388 39.000 0.014 0.000 1.360 286 F HN -0.392 nan 8.300 nan 0.000 0.469 287 Q N 2.124 121.909 119.800 -0.025 0.000 2.323 287 Q HA 0.587 4.932 4.340 0.008 0.000 0.271 287 Q C -1.869 174.123 176.000 -0.014 0.000 1.048 287 Q CA -0.804 54.920 55.803 -0.133 0.000 0.792 287 Q CB 2.251 30.980 28.738 -0.015 0.000 1.280 287 Q HN 0.876 nan 8.270 nan 0.000 0.441 288 L N 2.881 124.032 121.223 -0.121 0.000 2.371 288 L HA 0.377 4.722 4.340 0.008 0.000 0.272 288 L C 0.785 177.708 176.870 0.088 0.000 1.124 288 L CA -0.494 54.343 54.840 -0.005 0.000 0.816 288 L CB 1.051 43.099 42.059 -0.018 0.000 1.129 288 L HN 0.764 nan 8.230 nan 0.000 0.448 289 T N -0.580 114.075 114.554 0.168 0.000 2.788 289 T HA 0.277 4.632 4.350 0.008 0.000 0.287 289 T C 1.291 176.044 174.700 0.087 0.000 1.007 289 T CA -0.156 62.015 62.100 0.118 0.000 1.005 289 T CB 1.301 70.243 68.868 0.123 0.000 1.012 289 T HN 0.652 nan 8.240 nan 0.000 0.530 290 A N 0.748 123.607 122.820 0.064 0.000 1.917 290 A HA -0.136 4.188 4.320 0.008 0.000 0.219 290 A C 2.193 179.814 177.584 0.062 0.000 1.182 290 A CA 2.055 54.124 52.037 0.054 0.000 0.633 290 A CB -1.100 17.924 19.000 0.040 0.000 0.819 290 A HN 0.939 nan 8.150 nan 0.000 0.448 291 E N 0.108 120.346 120.200 0.064 0.000 2.107 291 E HA -0.090 4.265 4.350 0.008 0.000 0.191 291 E C 1.588 178.232 176.600 0.073 0.000 0.982 291 E CA 1.049 57.485 56.400 0.060 0.000 0.809 291 E CB -0.199 29.532 29.700 0.052 0.000 0.756 291 E HN 0.551 nan 8.360 nan 0.000 0.459 292 D N 0.063 120.523 120.400 0.100 0.000 2.104 292 D HA -0.169 4.476 4.640 0.008 0.000 0.194 292 D C 1.770 178.127 176.300 0.095 0.000 0.994 292 D CA 1.078 55.148 54.000 0.117 0.000 0.830 292 D CB -0.117 40.792 40.800 0.180 0.000 0.959 292 D HN 0.130 nan 8.370 nan 0.000 0.452 293 M N 0.331 119.999 119.600 0.113 0.000 2.117 293 M HA -0.114 4.371 4.480 0.008 0.000 0.262 293 M C 2.114 178.494 176.300 0.133 0.000 1.065 293 M CA 1.058 56.456 55.300 0.163 0.000 1.114 293 M CB -0.778 31.911 32.600 0.149 0.000 1.361 293 M HN 0.007 nan 8.290 nan 0.000 0.408 294 K N 0.233 120.687 120.400 0.089 0.000 2.057 294 K HA -0.096 4.229 4.320 0.008 0.000 0.207 294 K C 1.972 178.599 176.600 0.045 0.000 1.049 294 K CA 1.455 57.782 56.287 0.067 0.000 0.931 294 K CB -0.011 32.520 32.500 0.051 0.000 0.714 294 K HN 0.217 nan 8.250 nan 0.000 0.440 295 A N 1.297 124.139 122.820 0.036 0.000 1.902 295 A HA -0.150 4.175 4.320 0.008 0.000 0.217 295 A C 2.068 179.639 177.584 -0.021 0.000 1.181 295 A CA 1.604 53.651 52.037 0.017 0.000 0.623 295 A CB -0.588 18.428 19.000 0.025 0.000 0.818 295 A HN 0.353 nan 8.150 nan 0.000 0.443 296 I N -0.201 120.324 120.570 -0.075 0.000 2.315 296 I HA -0.223 3.952 4.170 0.008 0.000 0.248 296 I C 1.794 177.770 176.117 -0.235 0.000 1.117 296 I CA 1.326 62.472 61.300 -0.257 0.000 1.404 296 I CB -0.500 37.164 38.000 -0.561 0.000 1.071 296 I HN 0.203 nan 8.210 nan 0.000 0.419 297 D N 1.146 121.512 120.400 -0.057 0.000 2.158 297 D HA -0.161 4.484 4.640 0.008 0.000 0.197 297 D C 2.198 178.521 176.300 0.039 0.000 0.995 297 D CA 1.586 55.623 54.000 0.061 0.000 0.846 297 D CB -0.490 40.376 40.800 0.111 0.000 0.941 297 D HN 0.417 nan 8.370 nan 0.000 0.456 298 G N 0.057 108.871 108.800 0.023 0.000 2.559 298 G HA2 -0.118 3.846 3.960 0.008 0.000 0.216 298 G HA3 -0.118 3.846 3.960 0.008 0.000 0.216 298 G C 1.565 176.492 174.900 0.044 0.000 1.126 298 G CA -0.021 45.098 45.100 0.031 0.000 0.778 298 G HN 0.281 nan 8.290 nan 0.000 0.543 299 L N 0.106 121.362 121.223 0.055 0.000 2.465 299 L HA 0.086 4.431 4.340 0.008 0.000 0.224 299 L C 0.849 177.831 176.870 0.187 0.000 1.145 299 L CA -0.246 54.679 54.840 0.142 0.000 0.834 299 L CB -0.285 41.885 42.059 0.185 0.000 0.944 299 L HN 0.047 nan 8.230 nan 0.000 0.451 300 D N 1.053 121.532 120.400 0.132 0.000 2.531 300 D HA -0.067 4.577 4.640 0.008 0.000 0.239 300 D C 0.870 177.217 176.300 0.079 0.000 1.144 300 D CA 0.697 54.781 54.000 0.139 0.000 0.869 300 D CB 0.601 41.463 40.800 0.104 0.000 1.160 300 D HN 0.081 nan 8.370 nan 0.000 0.484 301 R N 2.407 122.945 120.500 0.065 0.000 2.535 301 R HA 0.161 4.506 4.340 0.008 0.000 0.323 301 R C 0.052 176.322 176.300 -0.050 0.000 0.979 301 R CA -0.435 55.633 56.100 -0.053 0.000 1.120 301 R CB -0.205 29.971 30.300 -0.206 0.000 1.306 301 R HN 0.485 nan 8.270 nan 0.000 0.540 302 N N 1.306 120.047 118.700 0.067 0.000 2.716 302 N HA -0.198 4.547 4.740 0.008 0.000 0.250 302 N C -1.216 174.056 175.510 -0.396 0.000 1.033 302 N CA 0.351 53.444 53.050 0.071 0.000 0.727 302 N CB -0.468 38.051 38.487 0.054 0.000 0.950 302 N HN 0.092 nan 8.380 nan 0.000 0.541 303 L N 1.820 122.797 121.223 -0.410 0.000 2.272 303 L HA 0.323 4.668 4.340 0.008 0.000 0.284 303 L C 0.008 176.365 176.870 -0.855 0.000 1.045 303 L CA -1.019 53.456 54.840 -0.609 0.000 0.842 303 L CB 0.040 41.882 42.059 -0.363 0.000 1.224 303 L HN 0.227 nan 8.230 nan 0.000 0.430 304 H N 2.319 120.728 119.070 -1.103 0.000 2.620 304 H HA 0.277 4.838 4.556 0.008 0.000 0.313 304 H C -0.071 175.143 175.328 -0.190 0.000 1.075 304 H CA -0.461 55.193 56.048 -0.657 0.000 1.397 304 H CB 0.257 29.478 29.762 -0.902 0.000 1.446 304 H HN 0.551 nan 8.280 nan 0.000 0.493 305 Y N 1.769 122.237 120.300 0.279 0.000 2.293 305 Y HA -0.009 4.545 4.550 0.008 0.000 0.291 305 Y C 0.405 176.427 175.900 0.202 0.000 1.137 305 Y CA 0.499 58.703 58.100 0.174 0.000 1.202 305 Y CB -0.157 38.372 38.460 0.115 0.000 0.990 305 Y HN 0.533 nan 8.280 nan 0.000 0.537 306 F N 1.480 121.752 119.950 0.536 0.000 2.487 306 F HA 0.135 4.667 4.527 0.008 0.000 0.364 306 F C 0.531 176.666 175.800 0.559 0.000 1.126 306 F CA 0.203 58.493 58.000 0.484 0.000 1.135 306 F CB 0.063 39.270 39.000 0.345 0.000 1.127 306 F HN -0.044 nan 8.300 nan 0.000 0.559 307 N N 2.051 121.098 118.700 0.578 0.000 2.666 307 N HA 0.058 4.803 4.740 0.008 0.000 0.253 307 N C -1.430 174.304 175.510 0.372 0.000 1.621 307 N CA -0.132 53.211 53.050 0.488 0.000 0.785 307 N CB 0.741 39.385 38.487 0.260 0.000 1.332 307 N HN 0.346 nan 8.380 nan 0.000 0.514 308 S N -0.219 115.725 115.700 0.405 0.000 2.526 308 S HA 0.366 4.841 4.470 0.008 0.000 0.293 308 S C 0.541 175.274 174.600 0.222 0.000 1.092 308 S CA -0.489 57.907 58.200 0.326 0.000 0.980 308 S CB 1.021 64.490 63.200 0.448 0.000 1.048 308 S HN 0.185 nan 8.310 nan 0.000 0.483 309 D N 2.344 122.833 120.400 0.148 0.000 2.190 309 D HA -0.125 4.520 4.640 0.008 0.000 0.200 309 D C 2.129 178.463 176.300 0.057 0.000 0.992 309 D CA 1.932 55.972 54.000 0.067 0.000 0.854 309 D CB -0.353 40.482 40.800 0.058 0.000 0.936 309 D HN 0.666 nan 8.370 nan 0.000 0.462 310 S N -0.491 115.299 115.700 0.149 0.000 2.370 310 S HA -0.186 4.289 4.470 0.008 0.000 0.226 310 S C 1.937 176.500 174.600 -0.062 0.000 1.033 310 S CA 0.936 59.192 58.200 0.093 0.000 1.011 310 S CB -0.676 62.659 63.200 0.225 0.000 0.852 310 S HN 0.256 nan 8.310 nan 0.000 0.457 311 F N 1.243 121.205 119.950 0.020 0.000 2.678 311 F HA 0.534 5.066 4.527 0.007 0.000 0.291 311 F C 2.589 178.157 175.800 -0.386 0.000 1.123 311 F CA 0.080 58.060 58.000 -0.032 0.000 1.395 311 F CB -0.284 38.761 39.000 0.075 0.000 1.121 311 F HN 0.259 nan 8.300 nan 0.000 0.592 312 A N -0.006 122.522 122.820 -0.488 0.000 2.070 312 A HA -0.168 4.157 4.320 0.008 0.000 0.220 312 A C 2.229 179.496 177.584 -0.528 0.000 1.159 312 A CA 1.812 53.152 52.037 -1.163 0.000 0.656 312 A CB -0.994 17.674 19.000 -0.554 0.000 0.800 312 A HN 0.364 nan 8.150 nan 0.000 0.453 313 S N -0.960 114.594 115.700 -0.243 0.000 2.481 313 S HA -0.082 4.392 4.470 0.008 0.000 0.231 313 S C 0.946 175.471 174.600 -0.125 0.000 0.996 313 S CA 0.182 58.302 58.200 -0.133 0.000 0.942 313 S CB -0.596 62.556 63.200 -0.079 0.000 0.768 313 S HN 0.647 nan 8.310 nan 0.000 0.520 314 H N 3.793 122.734 119.070 -0.214 0.000 2.803 314 H HA 0.199 4.760 4.556 0.008 0.000 0.330 314 H C -1.802 173.368 175.328 -0.264 0.000 1.057 314 H CA -1.483 54.423 56.048 -0.236 0.000 1.458 314 H CB 1.292 30.970 29.762 -0.139 0.000 1.470 314 H HN 0.041 nan 8.280 nan 0.000 0.560 315 P HA -0.144 nan 4.420 nan 0.000 0.217 315 P C 0.721 177.980 177.300 -0.069 0.000 1.148 315 P CA 1.217 64.107 63.100 -0.351 0.000 0.828 315 P CB 0.416 31.700 31.700 -0.693 0.000 0.783 316 N N -1.788 117.031 118.700 0.198 0.000 2.279 316 N HA 0.007 4.751 4.740 0.008 0.000 0.226 316 N C -0.448 175.040 175.510 -0.036 0.000 1.126 316 N CA -0.646 52.420 53.050 0.025 0.000 0.846 316 N CB -0.810 37.652 38.487 -0.042 0.000 1.050 316 N HN -0.042 nan 8.380 nan 0.000 0.502 317 Y N 2.290 122.536 120.300 -0.090 0.000 2.802 317 Y HA 0.042 4.596 4.550 0.008 0.000 0.333 317 Y C -1.225 174.540 175.900 -0.225 0.000 1.244 317 Y CA -1.532 56.482 58.100 -0.144 0.000 1.558 317 Y CB 0.811 39.252 38.460 -0.032 0.000 1.233 317 Y HN 0.231 nan 8.280 nan 0.000 0.547 318 P HA -0.139 nan 4.420 nan 0.000 0.233 318 P C 0.292 177.264 177.300 -0.547 0.000 1.167 318 P CA 1.361 64.090 63.100 -0.619 0.000 0.770 318 P CB 0.108 31.385 31.700 -0.706 0.000 0.837 319 Y N -0.208 119.705 120.300 -0.645 0.000 2.466 319 Y HA 0.159 4.714 4.550 0.009 0.000 0.272 319 Y C 2.490 178.336 175.900 -0.090 0.000 1.169 319 Y CA -0.208 57.654 58.100 -0.396 0.000 1.285 319 Y CB -0.908 37.154 38.460 -0.663 0.000 1.078 319 Y HN -0.063 nan 8.280 nan 0.000 0.523 320 S N -0.469 115.286 115.700 0.090 0.000 2.368 320 S HA -0.124 4.350 4.470 0.008 0.000 0.225 320 S C 0.484 175.119 174.600 0.058 0.000 1.030 320 S CA 1.052 59.322 58.200 0.116 0.000 0.999 320 S CB -0.267 62.990 63.200 0.095 0.000 0.844 320 S HN 0.364 nan 8.310 nan 0.000 0.459 321 D N 0.940 121.342 120.400 0.002 0.000 2.357 321 D HA 0.086 4.731 4.640 0.008 0.000 0.242 321 D C 1.223 177.534 176.300 0.019 0.000 1.153 321 D CA -0.133 53.845 54.000 -0.036 0.000 0.918 321 D CB 0.301 41.025 40.800 -0.127 0.000 1.181 321 D HN 0.129 nan 8.370 nan 0.000 0.435 322 E N 0.307 120.504 120.200 -0.005 0.000 2.058 322 E HA -0.181 4.174 4.350 0.008 0.000 0.194 322 E C -0.141 176.581 176.600 0.204 0.000 0.997 322 E CA 1.378 57.834 56.400 0.092 0.000 0.801 322 E CB 0.210 29.972 29.700 0.103 0.000 0.746 322 E HN 0.614 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.303 120.300 0.006 0.000 2.660 323 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 323 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 323 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758