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 1z16_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDIKVAVVGA MSGPVAQYGD QEFTGAEQAV ADINAKGGIK GNKLQIVKYD DATA SEQUENCE DAcDPKQAVA VANKVVNDGI KYVIGHLcSS STQPASDIYE DEGILMITPA DATA SEQUENCE ATAPELTARG YQLILRTTGL DSDQGPTAAK YILEKVKPQR IAIVHDKQQY DATA SEQUENCE GEGLARAVQD GLKKGNANVV FFDGITAGEK DFSTLVARLK KENIDFVYYG DATA SEQUENCE GYHPEMGQIL RQARAAGLKT QFMGPEGVAN VSLSNIAGES AEGLLVTKPK DATA SEQUENCE NYDQVPANKP IVDAIKAKKQ DPSGAFVWTT YAALQSLQAG LNQSDDPAEI DATA SEQUENCE AKYLKANSVD TVMGPLTWDE KGDLKGFEFG VFDWHANGTA TDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 D N 3.157 123.558 120.400 0.002 0.000 2.525 2 D HA 0.083 4.723 4.640 0.001 0.000 0.235 2 D C 0.286 176.597 176.300 0.018 0.000 1.137 2 D CA 0.760 54.763 54.000 0.004 0.000 0.868 2 D CB 0.541 41.343 40.800 0.003 0.000 1.180 2 D HN 0.453 nan 8.370 nan 0.000 0.465 3 I N 2.617 123.199 120.570 0.021 0.000 2.312 3 I HA 0.137 4.307 4.170 0.001 0.000 0.290 3 I C 0.622 176.782 176.117 0.071 0.000 1.008 3 I CA -0.665 60.669 61.300 0.057 0.000 1.226 3 I CB 0.836 38.854 38.000 0.031 0.000 1.371 3 I HN -0.058 nan 8.210 nan 0.000 0.468 4 K N 5.653 126.111 120.400 0.097 0.000 2.205 4 K HA 0.525 4.845 4.320 0.001 0.000 0.279 4 K C -0.677 176.012 176.600 0.149 0.000 1.027 4 K CA -0.459 55.883 56.287 0.092 0.000 0.932 4 K CB 2.181 34.722 32.500 0.068 0.000 1.032 4 K HN 0.419 nan 8.250 nan 0.000 0.466 5 V N 0.889 120.876 119.914 0.122 0.000 2.577 5 V HA 0.643 4.763 4.120 0.001 0.000 0.303 5 V C -0.867 175.299 176.094 0.121 0.000 1.042 5 V CA -0.669 61.715 62.300 0.140 0.000 0.872 5 V CB 1.512 33.398 31.823 0.105 0.000 0.998 5 V HN 0.864 nan 8.190 nan 0.000 0.423 6 A N 5.541 128.430 122.820 0.114 0.000 2.409 6 A HA 0.696 5.016 4.320 0.001 0.000 0.262 6 A C -0.275 177.380 177.584 0.119 0.000 1.113 6 A CA -0.240 51.905 52.037 0.180 0.000 0.790 6 A CB 0.777 19.782 19.000 0.007 0.000 1.046 6 A HN 1.433 nan 8.150 nan 0.000 0.496 7 V N 4.406 124.441 119.914 0.202 0.000 2.350 7 V HA 0.364 4.485 4.120 0.001 0.000 0.285 7 V C -0.405 175.785 176.094 0.160 0.000 1.014 7 V CA -0.366 62.025 62.300 0.152 0.000 0.831 7 V CB 1.280 33.222 31.823 0.199 0.000 1.000 7 V HN 0.645 nan 8.190 nan 0.000 0.433 8 V N 4.202 124.128 119.914 0.020 0.000 2.495 8 V HA 1.022 5.142 4.120 0.001 0.000 0.298 8 V C 0.569 176.601 176.094 -0.103 0.000 1.031 8 V CA 0.129 62.362 62.300 -0.111 0.000 0.871 8 V CB 1.356 32.865 31.823 -0.522 0.000 0.988 8 V HN 1.016 nan 8.190 nan 0.000 0.432 9 G N 2.506 111.271 108.800 -0.058 0.000 2.489 9 G HA2 0.601 4.561 3.960 0.001 0.000 0.305 9 G HA3 0.601 4.561 3.960 0.001 0.000 0.305 9 G C -1.070 173.830 174.900 0.000 0.000 1.311 9 G CA -0.157 44.934 45.100 -0.016 0.000 0.813 9 G HN 1.001 nan 8.290 nan 0.000 0.480 10 A N 0.628 123.460 122.820 0.020 0.000 2.671 10 A HA 0.510 4.831 4.320 0.001 0.000 0.306 10 A C 1.116 178.699 177.584 -0.003 0.000 1.473 10 A CA -0.112 51.932 52.037 0.012 0.000 1.155 10 A CB -0.225 18.785 19.000 0.016 0.000 1.123 10 A HN 0.487 nan 8.150 nan 0.000 0.545 11 M N 1.271 120.854 119.600 -0.028 0.000 2.541 11 M HA 0.068 4.549 4.480 0.001 0.000 0.252 11 M C 0.904 177.172 176.300 -0.052 0.000 1.125 11 M CA 0.656 55.920 55.300 -0.059 0.000 1.091 11 M CB -1.424 31.107 32.600 -0.114 0.000 1.420 11 M HN 0.809 nan 8.290 nan 0.000 0.486 12 S N -1.435 114.243 115.700 -0.037 0.000 2.720 12 S HA 0.876 5.346 4.470 0.001 0.000 0.287 12 S C 0.175 174.758 174.600 -0.029 0.000 1.168 12 S CA -0.099 58.081 58.200 -0.033 0.000 0.832 12 S CB 1.867 65.048 63.200 -0.031 0.000 1.166 12 S HN 0.585 nan 8.310 nan 0.000 0.493 13 G N 0.918 109.703 108.800 -0.026 0.000 2.710 13 G HA2 -0.030 3.931 3.960 0.001 0.000 0.668 13 G HA3 -0.030 3.931 3.960 0.001 0.000 0.668 13 G C -1.770 173.105 174.900 -0.040 0.000 1.320 13 G CA -0.212 44.873 45.100 -0.026 0.000 0.860 13 G HN 0.782 nan 8.290 nan 0.000 0.538 14 P HA 0.005 nan 4.420 nan 0.000 0.221 14 P C 1.077 178.296 177.300 -0.135 0.000 1.145 14 P CA 1.842 64.902 63.100 -0.068 0.000 0.795 14 P CB 0.210 31.879 31.700 -0.052 0.000 0.775 15 V N -0.541 119.268 119.914 -0.175 0.000 2.940 15 V HA 0.401 4.522 4.120 0.001 0.000 0.366 15 V C 1.813 177.752 176.094 -0.259 0.000 1.353 15 V CA 0.332 62.430 62.300 -0.337 0.000 1.232 15 V CB -0.510 31.029 31.823 -0.472 0.000 1.278 15 V HN 0.018 nan 8.190 nan 0.000 0.546 16 A N 0.065 122.815 122.820 -0.116 0.000 2.125 16 A HA -0.230 4.090 4.320 0.001 0.000 0.219 16 A C 1.919 179.480 177.584 -0.038 0.000 1.156 16 A CA 1.918 53.920 52.037 -0.057 0.000 0.671 16 A CB -0.199 18.780 19.000 -0.035 0.000 0.794 16 A HN 0.682 nan 8.150 nan 0.000 0.459 17 Q N -0.809 118.939 119.800 -0.087 0.000 2.135 17 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 17 Q C 1.488 177.548 176.000 0.100 0.000 0.981 17 Q CA 2.146 57.918 55.803 -0.052 0.000 0.856 17 Q CB -0.605 28.014 28.738 -0.198 0.000 0.902 17 Q HN 0.693 nan 8.270 nan 0.000 0.425 18 Y N -0.663 119.700 120.300 0.106 0.000 2.200 18 Y HA 0.077 4.627 4.550 0.001 0.000 0.290 18 Y C 2.395 178.338 175.900 0.071 0.000 1.137 18 Y CA 1.041 59.206 58.100 0.108 0.000 1.163 18 Y CB -1.179 37.252 38.460 -0.049 0.000 0.988 18 Y HN 0.286 nan 8.280 nan 0.000 0.518 19 G N -0.360 108.549 108.800 0.181 0.000 2.422 19 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 19 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 19 G C 1.305 176.294 174.900 0.149 0.000 1.140 19 G CA 1.051 46.225 45.100 0.122 0.000 0.775 19 G HN 0.269 nan 8.290 nan 0.000 0.545 20 D N 0.482 120.961 120.400 0.132 0.000 2.097 20 D HA -0.083 4.557 4.640 0.001 0.000 0.195 20 D C 2.676 179.078 176.300 0.169 0.000 0.989 20 D CA 0.859 54.940 54.000 0.135 0.000 0.827 20 D CB -0.225 40.631 40.800 0.092 0.000 0.966 20 D HN 0.378 nan 8.370 nan 0.000 0.456 21 Q N 0.358 120.276 119.800 0.197 0.000 2.050 21 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 21 Q C 2.169 178.276 176.000 0.179 0.000 0.980 21 Q CA 1.093 57.016 55.803 0.201 0.000 0.840 21 Q CB -0.095 28.834 28.738 0.318 0.000 0.898 21 Q HN 0.408 nan 8.270 nan 0.000 0.424 22 E N 0.176 120.502 120.200 0.209 0.000 2.038 22 E HA -0.217 4.134 4.350 0.001 0.000 0.195 22 E C 1.750 178.431 176.600 0.136 0.000 1.000 22 E CA 0.952 57.447 56.400 0.159 0.000 0.803 22 E CB -0.105 29.677 29.700 0.136 0.000 0.750 22 E HN 0.241 nan 8.360 nan 0.000 0.448 23 F N 1.337 121.300 119.950 0.022 0.000 2.186 23 F HA -0.140 4.388 4.527 0.001 0.000 0.299 23 F C 2.409 178.202 175.800 -0.012 0.000 1.090 23 F CA 1.667 59.667 58.000 0.000 0.000 1.307 23 F CB -0.452 38.549 39.000 0.001 0.000 1.019 23 F HN 0.019 nan 8.300 nan 0.000 0.489 24 T N -0.691 113.898 114.554 0.058 0.000 2.708 24 T HA -0.146 4.204 4.350 0.001 0.000 0.266 24 T C 2.202 176.829 174.700 -0.122 0.000 1.037 24 T CA 1.493 63.575 62.100 -0.031 0.000 1.146 24 T CB -1.074 67.800 68.868 0.011 0.000 0.865 24 T HN 0.424 nan 8.240 nan 0.000 0.435 25 G N 0.874 109.607 108.800 -0.111 0.000 2.402 25 G HA2 0.003 3.964 3.960 0.001 0.000 0.216 25 G HA3 0.003 3.964 3.960 0.001 0.000 0.216 25 G C 1.827 176.618 174.900 -0.182 0.000 1.162 25 G CA 0.874 45.896 45.100 -0.130 0.000 0.777 25 G HN 0.571 nan 8.290 nan 0.000 0.539 26 A N 0.872 123.556 122.820 -0.226 0.000 1.877 26 A HA -0.013 4.307 4.320 0.001 0.000 0.216 26 A C 2.165 179.512 177.584 -0.395 0.000 1.186 26 A CA 1.847 53.699 52.037 -0.307 0.000 0.620 26 A CB -0.405 18.419 19.000 -0.292 0.000 0.822 26 A HN 0.409 nan 8.150 nan 0.000 0.443 27 E N -1.004 118.900 120.200 -0.494 0.000 2.085 27 E HA -0.268 4.082 4.350 0.001 0.000 0.194 27 E C 2.272 178.720 176.600 -0.254 0.000 0.994 27 E CA 1.574 57.721 56.400 -0.421 0.000 0.801 27 E CB -0.144 29.301 29.700 -0.424 0.000 0.743 27 E HN 0.660 nan 8.360 nan 0.000 0.453 28 Q N 0.709 120.391 119.800 -0.197 0.000 2.079 28 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 28 Q C 1.889 177.786 176.000 -0.171 0.000 0.974 28 Q CA 1.707 57.454 55.803 -0.094 0.000 0.840 28 Q CB -0.306 28.443 28.738 0.019 0.000 0.898 28 Q HN 0.238 nan 8.270 nan 0.000 0.430 29 A N -0.660 121.872 122.820 -0.479 0.000 1.902 29 A HA -0.130 4.190 4.320 0.001 0.000 0.217 29 A C 2.270 179.598 177.584 -0.427 0.000 1.181 29 A CA 1.680 53.173 52.037 -0.907 0.000 0.623 29 A CB -0.870 17.414 19.000 -1.194 0.000 0.818 29 A HN 0.266 nan 8.150 nan 0.000 0.443 30 V N -0.196 119.529 119.914 -0.316 0.000 2.358 30 V HA -0.227 3.894 4.120 0.001 0.000 0.246 30 V C 3.048 179.056 176.094 -0.144 0.000 1.047 30 V CA 1.850 64.026 62.300 -0.207 0.000 1.035 30 V CB -1.152 30.558 31.823 -0.188 0.000 0.658 30 V HN 0.624 nan 8.190 nan 0.000 0.452 31 A N -0.059 122.682 122.820 -0.131 0.000 1.877 31 A HA -0.256 4.064 4.320 0.001 0.000 0.216 31 A C 2.003 179.558 177.584 -0.049 0.000 1.186 31 A CA 2.092 54.084 52.037 -0.075 0.000 0.620 31 A CB -0.626 18.339 19.000 -0.058 0.000 0.822 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 D N -0.030 120.345 120.400 -0.043 0.000 2.117 32 D HA -0.101 4.539 4.640 0.001 0.000 0.197 32 D C 1.868 178.160 176.300 -0.013 0.000 0.987 32 D CA 1.140 55.145 54.000 0.007 0.000 0.829 32 D CB -0.346 40.510 40.800 0.093 0.000 0.961 32 D HN 0.519 nan 8.370 nan 0.000 0.460 33 I N 1.005 121.540 120.570 -0.059 0.000 2.252 33 I HA -0.230 3.941 4.170 0.001 0.000 0.245 33 I C 1.857 177.947 176.117 -0.045 0.000 1.102 33 I CA 0.748 62.015 61.300 -0.055 0.000 1.385 33 I CB -0.140 37.803 38.000 -0.096 0.000 1.064 33 I HN -0.067 nan 8.210 nan 0.000 0.414 34 N N 1.131 119.800 118.700 -0.052 0.000 2.216 34 N HA -0.073 4.668 4.740 0.001 0.000 0.183 34 N C 1.884 177.379 175.510 -0.025 0.000 1.017 34 N CA 1.381 54.407 53.050 -0.040 0.000 0.861 34 N CB -0.330 38.131 38.487 -0.044 0.000 0.986 34 N HN 0.304 nan 8.380 nan 0.000 0.428 35 A N 0.935 123.744 122.820 -0.019 0.000 2.024 35 A HA -0.100 4.221 4.320 0.001 0.000 0.220 35 A C 1.659 179.241 177.584 -0.003 0.000 1.164 35 A CA 1.310 53.343 52.037 -0.007 0.000 0.643 35 A CB -0.195 18.805 19.000 0.001 0.000 0.806 35 A HN 0.221 nan 8.150 nan 0.000 0.451 36 K N -1.379 119.019 120.400 -0.004 0.000 2.493 36 K HA 0.330 4.651 4.320 0.001 0.000 0.207 36 K C 0.737 177.332 176.600 -0.007 0.000 1.033 36 K CA 0.383 56.670 56.287 -0.000 0.000 1.161 36 K CB 0.074 32.579 32.500 0.007 0.000 0.873 36 K HN 0.587 nan 8.250 nan 0.000 0.491 37 G N 0.462 109.255 108.800 -0.012 0.000 2.159 37 G HA2 -0.213 3.747 3.960 0.001 0.000 0.227 37 G HA3 -0.213 3.747 3.960 0.001 0.000 0.227 37 G C 0.567 175.453 174.900 -0.023 0.000 0.986 37 G CA -0.136 44.954 45.100 -0.016 0.000 0.651 37 G HN 0.656 nan 8.290 nan 0.000 0.523 38 G N -0.190 108.593 108.800 -0.030 0.000 2.564 38 G HA2 -0.060 3.900 3.960 0.001 0.000 0.273 38 G HA3 -0.060 3.900 3.960 0.001 0.000 0.273 38 G C -0.020 174.853 174.900 -0.045 0.000 1.242 38 G CA 0.224 45.300 45.100 -0.041 0.000 0.951 38 G HN 1.213 nan 8.290 nan 0.000 0.564 39 I N 1.525 122.063 120.570 -0.053 0.000 2.328 39 I HA 0.336 4.506 4.170 0.001 0.000 0.287 39 I C 0.929 177.017 176.117 -0.048 0.000 1.012 39 I CA -0.316 60.947 61.300 -0.061 0.000 1.195 39 I CB 0.497 38.447 38.000 -0.084 0.000 1.350 39 I HN 0.760 nan 8.210 nan 0.000 0.464 40 K N 4.734 125.109 120.400 -0.042 0.000 3.071 40 K HA -0.261 4.060 4.320 0.001 0.000 0.262 40 K C 1.091 177.675 176.600 -0.027 0.000 0.977 40 K CA 0.606 56.873 56.287 -0.033 0.000 0.721 40 K CB -1.464 31.014 32.500 -0.037 0.000 1.293 40 K HN 1.164 nan 8.250 nan 0.000 0.475 41 G N -0.720 108.065 108.800 -0.025 0.000 2.299 41 G HA2 -0.303 3.658 3.960 0.001 0.000 0.237 41 G HA3 -0.303 3.658 3.960 0.001 0.000 0.237 41 G C -0.050 174.837 174.900 -0.021 0.000 1.027 41 G CA 0.135 45.223 45.100 -0.020 0.000 0.619 41 G HN 0.366 nan 8.290 nan 0.000 0.513 42 N N 1.759 120.443 118.700 -0.025 0.000 2.488 42 N HA 0.400 5.140 4.740 0.001 0.000 0.274 42 N C 0.089 175.581 175.510 -0.030 0.000 1.111 42 N CA 0.130 53.166 53.050 -0.024 0.000 0.974 42 N CB 1.042 39.515 38.487 -0.023 0.000 1.089 42 N HN 0.254 nan 8.380 nan 0.000 0.465 43 K N 1.683 122.068 120.400 -0.025 0.000 2.098 43 K HA 0.405 4.726 4.320 0.001 0.000 0.261 43 K C 0.295 176.876 176.600 -0.032 0.000 0.987 43 K CA -0.543 55.725 56.287 -0.031 0.000 0.916 43 K CB 1.311 33.795 32.500 -0.025 0.000 1.039 43 K HN 0.388 nan 8.250 nan 0.000 0.455 44 L N 2.277 123.473 121.223 -0.045 0.000 2.350 44 L HA 0.240 4.581 4.340 0.001 0.000 0.275 44 L C 0.370 177.219 176.870 -0.034 0.000 1.099 44 L CA -0.252 54.560 54.840 -0.046 0.000 0.808 44 L CB 0.757 42.771 42.059 -0.075 0.000 1.149 44 L HN 0.321 nan 8.230 nan 0.000 0.442 45 Q N 3.491 123.283 119.800 -0.013 0.000 2.310 45 Q HA 0.455 4.796 4.340 0.001 0.000 0.270 45 Q C -1.039 174.967 176.000 0.010 0.000 1.025 45 Q CA -0.885 54.916 55.803 -0.005 0.000 0.772 45 Q CB 3.005 31.747 28.738 0.008 0.000 1.253 45 Q HN 0.395 nan 8.270 nan 0.000 0.450 46 I N 2.779 123.352 120.570 0.004 0.000 2.474 46 I HA 0.196 4.367 4.170 0.001 0.000 0.287 46 I C -0.037 176.128 176.117 0.080 0.000 1.048 46 I CA -0.336 60.987 61.300 0.038 0.000 1.383 46 I CB 1.226 39.231 38.000 0.008 0.000 1.412 46 I HN 0.330 nan 8.210 nan 0.000 0.531 47 V N 6.953 126.931 119.914 0.106 0.000 2.376 47 V HA 0.294 4.414 4.120 0.001 0.000 0.287 47 V C 0.273 176.402 176.094 0.058 0.000 1.015 47 V CA -1.041 61.284 62.300 0.042 0.000 0.834 47 V CB 1.604 33.466 31.823 0.066 0.000 1.001 47 V HN 0.642 nan 8.190 nan 0.000 0.428 48 K N 4.349 124.722 120.400 -0.044 0.000 2.276 48 K HA 0.494 4.814 4.320 0.001 0.000 0.283 48 K C -1.687 174.752 176.600 -0.268 0.000 1.044 48 K CA -0.248 56.010 56.287 -0.048 0.000 0.944 48 K CB 0.676 33.066 32.500 -0.184 0.000 1.012 48 K HN 0.628 nan 8.250 nan 0.000 0.472 49 Y N 1.685 121.949 120.300 -0.059 0.000 2.406 49 Y HA 0.162 4.712 4.550 0.001 0.000 0.340 49 Y C -0.590 175.253 175.900 -0.094 0.000 0.975 49 Y CA -1.115 56.942 58.100 -0.071 0.000 1.056 49 Y CB 1.937 40.357 38.460 -0.066 0.000 1.210 49 Y HN 0.624 nan 8.280 nan 0.000 0.448 50 D N 2.087 122.527 120.400 0.066 0.000 2.280 50 D HA 0.143 4.784 4.640 0.001 0.000 0.236 50 D C -0.011 176.311 176.300 0.036 0.000 1.082 50 D CA -0.527 53.481 54.000 0.013 0.000 0.834 50 D CB 1.034 41.820 40.800 -0.024 0.000 1.100 50 D HN 0.668 nan 8.370 nan 0.000 0.486 51 D N 3.051 123.466 120.400 0.026 0.000 2.398 51 D HA 0.107 4.747 4.640 0.001 0.000 0.210 51 D C 1.017 177.346 176.300 0.049 0.000 1.094 51 D CA 0.300 54.335 54.000 0.058 0.000 0.839 51 D CB -0.243 40.626 40.800 0.115 0.000 0.963 51 D HN 0.419 nan 8.370 nan 0.000 0.506 52 A N -0.344 122.491 122.820 0.025 0.000 2.765 52 A HA -0.312 4.009 4.320 0.001 0.000 0.286 52 A C 1.484 179.080 177.584 0.020 0.000 1.457 52 A CA 0.689 52.734 52.037 0.013 0.000 0.899 52 A CB -2.762 16.245 19.000 0.011 0.000 0.983 52 A HN 0.819 nan 8.150 nan 0.000 0.584 53 c N -0.742 117.879 118.600 0.035 0.000 4.274 53 c HA -0.149 4.422 4.570 0.001 0.000 0.297 53 c C 0.375 174.499 174.090 0.058 0.000 1.446 53 c CA 1.350 57.702 56.329 0.039 0.000 2.016 53 c CB -1.973 40.532 42.510 -0.008 0.000 1.273 53 c HN 0.953 nan 8.230 nan 0.000 0.782 54 D N -0.332 120.104 120.400 0.060 0.000 2.344 54 D HA 0.281 4.922 4.640 0.001 0.000 0.239 54 D C -1.387 174.948 176.300 0.058 0.000 1.064 54 D CA -1.447 52.588 54.000 0.058 0.000 0.829 54 D CB 1.973 42.800 40.800 0.045 0.000 1.129 54 D HN 0.013 nan 8.370 nan 0.000 0.506 55 P HA -0.173 nan 4.420 nan 0.000 0.216 55 P C 1.291 178.604 177.300 0.022 0.000 1.153 55 P CA 1.245 64.365 63.100 0.033 0.000 0.858 55 P CB 0.268 31.987 31.700 0.032 0.000 0.789 56 K N 0.027 120.442 120.400 0.026 0.000 2.057 56 K HA -0.203 4.117 4.320 0.001 0.000 0.206 56 K C 2.268 178.883 176.600 0.025 0.000 1.050 56 K CA 1.422 57.720 56.287 0.019 0.000 0.935 56 K CB -0.327 32.185 32.500 0.020 0.000 0.715 56 K HN 0.050 nan 8.250 nan 0.000 0.439 57 Q N -0.138 119.684 119.800 0.036 0.000 2.167 57 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 57 Q C 1.803 177.843 176.000 0.066 0.000 0.970 57 Q CA 1.200 57.031 55.803 0.046 0.000 0.855 57 Q CB -0.072 28.694 28.738 0.046 0.000 0.911 57 Q HN 0.441 nan 8.270 nan 0.000 0.438 58 A N -0.319 122.548 122.820 0.078 0.000 1.933 58 A HA -0.134 4.187 4.320 0.001 0.000 0.218 58 A C 2.137 179.757 177.584 0.060 0.000 1.175 58 A CA 1.438 53.553 52.037 0.129 0.000 0.628 58 A CB -0.569 18.487 19.000 0.092 0.000 0.814 58 A HN 0.298 nan 8.150 nan 0.000 0.444 59 V N -0.340 119.573 119.914 -0.002 0.000 2.379 59 V HA -0.190 3.931 4.120 0.001 0.000 0.245 59 V C 3.034 179.118 176.094 -0.017 0.000 1.044 59 V CA 1.742 64.016 62.300 -0.044 0.000 1.036 59 V CB -1.079 30.719 31.823 -0.042 0.000 0.664 59 V HN 0.607 nan 8.190 nan 0.000 0.453 60 A N -0.294 122.534 122.820 0.014 0.000 1.902 60 A HA -0.159 4.161 4.320 0.001 0.000 0.217 60 A C 2.393 180.005 177.584 0.045 0.000 1.181 60 A CA 2.065 54.118 52.037 0.026 0.000 0.623 60 A CB -0.625 18.395 19.000 0.034 0.000 0.818 60 A HN 0.329 nan 8.150 nan 0.000 0.443 61 V N -0.286 119.668 119.914 0.066 0.000 2.307 61 V HA -0.216 3.904 4.120 0.001 0.000 0.245 61 V C 3.064 179.170 176.094 0.020 0.000 1.045 61 V CA 1.867 64.210 62.300 0.072 0.000 1.024 61 V CB -1.130 30.744 31.823 0.085 0.000 0.651 61 V HN 0.617 nan 8.190 nan 0.000 0.449 62 A N 0.320 123.162 122.820 0.038 0.000 1.908 62 A HA -0.291 4.029 4.320 0.001 0.000 0.218 62 A C 2.002 179.584 177.584 -0.005 0.000 1.181 62 A CA 2.430 54.456 52.037 -0.018 0.000 0.627 62 A CB -0.892 17.878 19.000 -0.384 0.000 0.818 62 A HN 0.687 nan 8.150 nan 0.000 0.445 63 N N -0.797 117.888 118.700 -0.025 0.000 2.223 63 N HA -0.145 4.595 4.740 0.001 0.000 0.185 63 N C 1.819 177.344 175.510 0.024 0.000 1.016 63 N CA 1.412 54.458 53.050 -0.006 0.000 0.863 63 N CB -0.135 38.346 38.487 -0.011 0.000 0.983 63 N HN 0.595 nan 8.380 nan 0.000 0.429 64 K N 0.980 121.405 120.400 0.042 0.000 2.025 64 K HA -0.090 4.230 4.320 0.001 0.000 0.207 64 K C 2.027 178.675 176.600 0.079 0.000 1.049 64 K CA 0.841 57.180 56.287 0.087 0.000 0.933 64 K CB -0.281 32.322 32.500 0.172 0.000 0.714 64 K HN 0.050 nan 8.250 nan 0.000 0.438 65 V N 0.620 120.514 119.914 -0.034 0.000 2.332 65 V HA -0.206 3.915 4.120 0.001 0.000 0.248 65 V C 1.951 178.046 176.094 0.002 0.000 1.055 65 V CA 1.931 64.172 62.300 -0.097 0.000 1.038 65 V CB -0.096 31.563 31.823 -0.274 0.000 0.651 65 V HN 0.214 nan 8.190 nan 0.000 0.450 66 V N 0.847 120.784 119.914 0.037 0.000 2.295 66 V HA -0.271 3.850 4.120 0.001 0.000 0.246 66 V C 2.390 178.492 176.094 0.013 0.000 1.049 66 V CA 2.795 65.111 62.300 0.026 0.000 1.024 66 V CB -1.202 30.640 31.823 0.031 0.000 0.648 66 V HN 0.637 nan 8.190 nan 0.000 0.447 67 N N 0.166 118.881 118.700 0.026 0.000 2.166 67 N HA -0.154 4.587 4.740 0.001 0.000 0.186 67 N C 1.334 176.863 175.510 0.032 0.000 1.019 67 N CA 1.296 54.361 53.050 0.026 0.000 0.856 67 N CB -0.206 38.301 38.487 0.034 0.000 0.993 67 N HN 0.440 nan 8.380 nan 0.000 0.426 68 D N -0.815 119.617 120.400 0.055 0.000 2.371 68 D HA 0.081 4.721 4.640 0.001 0.000 0.221 68 D C 1.113 177.431 176.300 0.030 0.000 0.986 68 D CA 0.734 54.773 54.000 0.064 0.000 0.899 68 D CB -0.313 40.572 40.800 0.142 0.000 0.902 68 D HN 0.343 nan 8.370 nan 0.000 0.530 69 G N 0.933 109.734 108.800 0.002 0.000 2.153 69 G HA2 -0.307 3.654 3.960 0.001 0.000 0.252 69 G HA3 -0.307 3.654 3.960 0.001 0.000 0.252 69 G C 0.359 175.219 174.900 -0.067 0.000 0.994 69 G CA -0.117 44.964 45.100 -0.031 0.000 0.698 69 G HN 0.373 nan 8.290 nan 0.000 0.521 70 I N 0.011 120.543 120.570 -0.063 0.000 2.474 70 I HA 0.239 4.409 4.170 0.001 0.000 0.287 70 I C 1.178 177.141 176.117 -0.256 0.000 1.048 70 I CA -0.429 60.800 61.300 -0.118 0.000 1.383 70 I CB 1.170 39.148 38.000 -0.036 0.000 1.412 70 I HN -0.132 nan 8.210 nan 0.000 0.531 71 K N 5.265 125.372 120.400 -0.488 0.000 2.355 71 K HA 0.194 4.514 4.320 0.001 0.000 0.198 71 K C -0.878 175.215 176.600 -0.847 0.000 1.039 71 K CA 0.372 56.221 56.287 -0.730 0.000 1.075 71 K CB 0.323 32.243 32.500 -0.967 0.000 0.870 71 K HN 0.449 nan 8.250 nan 0.000 0.540 72 Y N -0.311 119.912 120.300 -0.128 0.000 2.373 72 Y HA 0.443 4.993 4.550 0.001 0.000 0.336 72 Y C -0.239 175.555 175.900 -0.178 0.000 0.979 72 Y CA -1.276 56.736 58.100 -0.146 0.000 1.080 72 Y CB 1.923 40.322 38.460 -0.101 0.000 1.190 72 Y HN -0.426 nan 8.280 nan 0.000 0.446 73 V N 5.181 125.026 119.914 -0.115 0.000 2.487 73 V HA 0.396 4.516 4.120 0.001 0.000 0.298 73 V C -0.532 175.522 176.094 -0.067 0.000 1.028 73 V CA -0.729 61.465 62.300 -0.176 0.000 0.860 73 V CB 1.803 33.346 31.823 -0.466 0.000 0.991 73 V HN 0.582 nan 8.190 nan 0.000 0.427 74 I N 4.792 125.349 120.570 -0.022 0.000 2.330 74 I HA 0.800 4.971 4.170 0.001 0.000 0.286 74 I C 0.711 176.840 176.117 0.021 0.000 1.025 74 I CA 0.490 61.795 61.300 0.008 0.000 1.197 74 I CB 0.404 38.409 38.000 0.008 0.000 1.358 74 I HN 0.903 nan 8.210 nan 0.000 0.467 75 G N 6.041 114.877 108.800 0.061 0.000 2.339 75 G HA2 0.051 4.011 3.960 0.001 0.000 0.275 75 G HA3 0.051 4.011 3.960 0.001 0.000 0.275 75 G C -0.440 174.610 174.900 0.250 0.000 1.323 75 G CA -0.808 44.353 45.100 0.102 0.000 0.927 75 G HN 0.542 nan 8.290 nan 0.000 0.486 76 H N -0.914 118.193 119.070 0.062 0.000 2.136 76 H HA 0.500 5.057 4.556 0.001 0.000 0.311 76 H C 1.255 176.560 175.328 -0.039 0.000 1.737 76 H CA 0.186 56.250 56.048 0.027 0.000 1.439 76 H CB 0.601 30.387 29.762 0.041 0.000 1.733 76 H HN 0.249 nan 8.280 nan 0.000 0.637 77 L N -0.529 120.731 121.223 0.062 0.000 2.541 77 L HA 0.139 4.480 4.340 0.001 0.000 0.187 77 L C 0.723 177.487 176.870 -0.176 0.000 1.098 77 L CA 0.116 54.875 54.840 -0.135 0.000 0.846 77 L CB 0.226 42.154 42.059 -0.219 0.000 1.151 77 L HN 0.410 nan 8.230 nan 0.000 0.492 78 c N 0.539 119.075 118.600 -0.107 0.000 2.644 78 c HA 0.115 4.685 4.570 0.001 0.000 0.417 78 c C 2.259 176.354 174.090 0.009 0.000 1.304 78 c CA -0.267 56.020 56.329 -0.070 0.000 2.035 78 c CB 1.121 43.630 42.510 -0.002 0.000 2.673 78 c HN 0.369 nan 8.230 nan 0.000 0.602 79 S N 1.888 117.614 115.700 0.044 0.000 2.368 79 S HA -0.156 4.315 4.470 0.001 0.000 0.225 79 S C 2.097 176.732 174.600 0.058 0.000 1.030 79 S CA 1.957 60.195 58.200 0.062 0.000 0.999 79 S CB -0.261 63.008 63.200 0.115 0.000 0.844 79 S HN 0.994 nan 8.310 nan 0.000 0.459 80 S N 0.654 116.408 115.700 0.090 0.000 2.474 80 S HA 0.074 4.544 4.470 0.001 0.000 0.235 80 S C 1.734 176.356 174.600 0.036 0.000 0.997 80 S CA 0.910 59.151 58.200 0.068 0.000 0.949 80 S CB -0.190 63.069 63.200 0.098 0.000 0.766 80 S HN 0.303 nan 8.310 nan 0.000 0.517 81 S N 1.128 116.850 115.700 0.036 0.000 2.441 81 S HA 0.058 4.529 4.470 0.001 0.000 0.224 81 S C 1.935 176.475 174.600 -0.101 0.000 1.043 81 S CA 0.937 59.146 58.200 0.015 0.000 0.948 81 S CB -0.407 62.846 63.200 0.088 0.000 0.810 81 S HN 0.670 nan 8.310 nan 0.000 0.504 82 T N 1.941 116.446 114.554 -0.081 0.000 2.857 82 T HA -0.090 4.260 4.350 0.001 0.000 0.266 82 T C 1.882 176.497 174.700 -0.142 0.000 1.048 82 T CA 1.266 63.270 62.100 -0.160 0.000 1.139 82 T CB -0.214 68.641 68.868 -0.022 0.000 0.874 82 T HN 0.386 nan 8.240 nan 0.000 0.455 83 Q N 1.248 121.008 119.800 -0.067 0.000 2.002 83 Q HA -0.075 4.266 4.340 0.001 0.000 0.204 83 Q C -0.653 175.308 176.000 -0.064 0.000 0.988 83 Q CA 1.797 57.575 55.803 -0.041 0.000 0.843 83 Q CB -0.712 28.014 28.738 -0.019 0.000 0.908 83 Q HN 0.341 nan 8.270 nan 0.000 0.420 84 P HA -0.135 nan 4.420 nan 0.000 0.218 84 P C 0.578 177.757 177.300 -0.201 0.000 1.149 84 P CA 1.871 64.910 63.100 -0.102 0.000 0.817 84 P CB -0.111 31.541 31.700 -0.079 0.000 0.785 85 A N 1.075 123.698 122.820 -0.328 0.000 1.898 85 A HA -0.136 4.184 4.320 0.001 0.000 0.216 85 A C 2.513 179.716 177.584 -0.635 0.000 1.181 85 A CA 2.170 53.849 52.037 -0.597 0.000 0.620 85 A CB -1.537 16.923 19.000 -0.900 0.000 0.819 85 A HN 0.370 nan 8.150 nan 0.000 0.442 86 S N 0.513 116.058 115.700 -0.259 0.000 2.400 86 S HA -0.229 4.241 4.470 0.001 0.000 0.232 86 S C 1.393 175.986 174.600 -0.013 0.000 1.025 86 S CA 1.606 59.809 58.200 0.006 0.000 0.993 86 S CB -0.606 62.704 63.200 0.184 0.000 0.808 86 S HN 0.501 nan 8.310 nan 0.000 0.478 87 D N 1.889 122.287 120.400 -0.003 0.000 2.104 87 D HA -0.024 4.617 4.640 0.001 0.000 0.194 87 D C 1.891 178.096 176.300 -0.160 0.000 0.994 87 D CA 1.353 55.348 54.000 -0.008 0.000 0.830 87 D CB -0.432 40.379 40.800 0.018 0.000 0.959 87 D HN 0.491 nan 8.370 nan 0.000 0.452 88 I N -0.241 120.187 120.570 -0.237 0.000 2.202 88 I HA -0.271 3.900 4.170 0.001 0.000 0.242 88 I C 2.217 178.237 176.117 -0.162 0.000 1.091 88 I CA 0.937 62.095 61.300 -0.237 0.000 1.368 88 I CB -0.339 37.467 38.000 -0.324 0.000 1.058 88 I HN 0.067 nan 8.210 nan 0.000 0.410 89 Y N 0.633 120.870 120.300 -0.106 0.000 2.165 89 Y HA -0.322 4.229 4.550 0.001 0.000 0.286 89 Y C 2.710 178.515 175.900 -0.158 0.000 1.155 89 Y CA 1.118 59.151 58.100 -0.111 0.000 1.164 89 Y CB -0.260 38.152 38.460 -0.081 0.000 0.978 89 Y HN 0.158 nan 8.280 nan 0.000 0.513 90 E N 0.773 120.911 120.200 -0.103 0.000 2.077 90 E HA -0.201 4.149 4.350 0.001 0.000 0.193 90 E C 1.488 177.959 176.600 -0.216 0.000 0.989 90 E CA 1.816 58.045 56.400 -0.285 0.000 0.800 90 E CB -0.223 28.978 29.700 -0.831 0.000 0.746 90 E HN 0.298 nan 8.360 nan 0.000 0.452 91 D N 0.026 120.312 120.400 -0.191 0.000 2.219 91 D HA -0.106 4.534 4.640 0.001 0.000 0.205 91 D C 1.180 177.435 176.300 -0.075 0.000 0.970 91 D CA 0.785 54.712 54.000 -0.123 0.000 0.851 91 D CB 0.023 40.763 40.800 -0.100 0.000 0.943 91 D HN 0.255 nan 8.370 nan 0.000 0.488 92 E N -0.369 119.800 120.200 -0.052 0.000 2.474 92 E HA 0.173 4.524 4.350 0.001 0.000 0.195 92 E C 0.995 177.574 176.600 -0.035 0.000 1.039 92 E CA 0.139 56.522 56.400 -0.029 0.000 0.881 92 E CB 0.563 30.263 29.700 -0.000 0.000 0.970 92 E HN 0.217 nan 8.360 nan 0.000 0.486 93 G N 2.055 110.828 108.800 -0.045 0.000 2.256 93 G HA2 -0.275 3.686 3.960 0.001 0.000 0.272 93 G HA3 -0.275 3.686 3.960 0.001 0.000 0.272 93 G C 0.073 174.932 174.900 -0.069 0.000 1.076 93 G CA 0.138 45.206 45.100 -0.054 0.000 0.882 93 G HN 0.229 nan 8.290 nan 0.000 0.497 94 I N -0.108 120.427 120.570 -0.058 0.000 2.404 94 I HA 0.447 4.617 4.170 0.001 0.000 0.293 94 I C 0.487 176.530 176.117 -0.123 0.000 0.992 94 I CA -1.226 59.995 61.300 -0.133 0.000 1.149 94 I CB 1.646 39.551 38.000 -0.157 0.000 1.315 94 I HN 0.147 nan 8.210 nan 0.000 0.446 95 L N 7.571 128.727 121.223 -0.112 0.000 2.416 95 L HA 0.375 4.715 4.340 0.001 0.000 0.272 95 L C -0.427 176.376 176.870 -0.111 0.000 1.161 95 L CA 0.677 55.487 54.840 -0.050 0.000 0.845 95 L CB 0.598 42.692 42.059 0.057 0.000 1.119 95 L HN 0.646 nan 8.230 nan 0.000 0.464 96 M N 6.817 126.378 119.600 -0.066 0.000 2.151 96 M HA 0.472 4.952 4.480 0.001 0.000 0.290 96 M C -1.754 174.549 176.300 0.004 0.000 0.965 96 M CA -0.385 54.880 55.300 -0.059 0.000 0.930 96 M CB 1.219 33.834 32.600 0.026 0.000 1.560 96 M HN 0.550 nan 8.290 nan 0.000 0.438 97 I N 3.617 124.190 120.570 0.004 0.000 2.382 97 I HA 0.242 4.412 4.170 0.001 0.000 0.285 97 I C 0.117 176.269 176.117 0.058 0.000 1.007 97 I CA -0.503 60.812 61.300 0.024 0.000 1.142 97 I CB 1.990 39.993 38.000 0.005 0.000 1.289 97 I HN 0.577 nan 8.210 nan 0.000 0.453 98 T N 7.525 122.125 114.554 0.077 0.000 2.771 98 T HA 0.352 4.702 4.350 0.001 0.000 0.291 98 T C -1.671 173.068 174.700 0.065 0.000 0.954 98 T CA -1.726 60.417 62.100 0.071 0.000 1.045 98 T CB 1.095 70.003 68.868 0.067 0.000 0.917 98 T HN 0.403 nan 8.240 nan 0.000 0.484 99 P HA 0.327 nan 4.420 nan 0.000 0.261 99 P C 0.220 177.544 177.300 0.040 0.000 1.268 99 P CA -0.000 63.144 63.100 0.074 0.000 0.833 99 P CB 0.432 32.186 31.700 0.090 0.000 1.231 100 A N -0.923 121.851 122.820 -0.077 0.000 2.377 100 A HA 0.537 4.857 4.320 0.001 0.000 0.174 100 A C 1.027 178.523 177.584 -0.147 0.000 1.663 100 A CA 0.296 52.201 52.037 -0.220 0.000 1.219 100 A CB -0.367 18.152 19.000 -0.801 0.000 1.499 100 A HN 0.152 nan 8.150 nan 0.000 0.481 101 A N 1.179 123.952 122.820 -0.079 0.000 2.454 101 A HA 0.477 4.798 4.320 0.001 0.000 0.260 101 A C 1.157 178.770 177.584 0.049 0.000 1.106 101 A CA 0.870 52.891 52.037 -0.027 0.000 0.780 101 A CB -0.215 18.787 19.000 0.004 0.000 1.044 101 A HN 0.845 nan 8.150 nan 0.000 0.498 102 T N -0.149 114.469 114.554 0.106 0.000 3.010 102 T HA 0.464 4.815 4.350 0.001 0.000 0.257 102 T C 0.773 175.572 174.700 0.164 0.000 1.020 102 T CA 0.503 62.712 62.100 0.181 0.000 0.938 102 T CB -0.155 68.895 68.868 0.303 0.000 1.049 102 T HN 1.173 nan 8.240 nan 0.000 0.522 103 A N 3.160 126.068 122.820 0.147 0.000 2.520 103 A HA 0.477 4.798 4.320 0.001 0.000 0.245 103 A C -1.019 176.604 177.584 0.065 0.000 1.072 103 A CA -1.165 50.935 52.037 0.105 0.000 0.761 103 A CB 0.236 19.292 19.000 0.093 0.000 1.004 103 A HN 0.170 nan 8.150 nan 0.000 0.499 104 P HA -0.157 nan 4.420 nan 0.000 0.216 104 P C 0.798 178.102 177.300 0.007 0.000 1.150 104 P CA 1.446 64.566 63.100 0.033 0.000 0.837 104 P CB 0.153 31.868 31.700 0.025 0.000 0.786 105 E N -0.686 119.510 120.200 -0.007 0.000 2.209 105 E HA -0.168 4.183 4.350 0.001 0.000 0.196 105 E C 1.721 178.280 176.600 -0.070 0.000 0.993 105 E CA 0.806 57.182 56.400 -0.040 0.000 0.819 105 E CB -1.171 28.506 29.700 -0.040 0.000 0.745 105 E HN 0.138 nan 8.360 nan 0.000 0.477 106 L N 0.373 121.572 121.223 -0.039 0.000 2.079 106 L HA -0.143 4.198 4.340 0.001 0.000 0.210 106 L C 2.080 178.902 176.870 -0.079 0.000 1.081 106 L CA 2.149 56.959 54.840 -0.051 0.000 0.752 106 L CB -1.059 41.005 42.059 0.008 0.000 0.896 106 L HN 0.307 nan 8.230 nan 0.000 0.433 107 T N -4.877 109.654 114.554 -0.038 0.000 3.176 107 T HA 0.429 4.779 4.350 0.001 0.000 0.263 107 T C 1.019 175.693 174.700 -0.044 0.000 1.021 107 T CA 0.314 62.400 62.100 -0.022 0.000 0.905 107 T CB 0.178 69.069 68.868 0.039 0.000 1.057 107 T HN 0.150 nan 8.240 nan 0.000 0.558 108 A N 1.346 124.115 122.820 -0.085 0.000 2.465 108 A HA 0.460 4.780 4.320 0.001 0.000 0.255 108 A C 1.480 178.997 177.584 -0.112 0.000 1.274 108 A CA -0.593 51.402 52.037 -0.070 0.000 0.920 108 A CB -0.110 18.861 19.000 -0.049 0.000 1.033 108 A HN 0.400 nan 8.150 nan 0.000 0.516 109 R N -1.045 119.326 120.500 -0.214 0.000 2.546 109 R HA 0.362 4.703 4.340 0.001 0.000 0.320 109 R C 1.161 177.373 176.300 -0.147 0.000 1.021 109 R CA 0.611 56.552 56.100 -0.265 0.000 1.088 109 R CB 0.336 30.308 30.300 -0.545 0.000 1.278 109 R HN 0.533 nan 8.270 nan 0.000 0.557 110 G N 0.165 108.941 108.800 -0.040 0.000 2.162 110 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 110 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 110 G C 0.029 175.057 174.900 0.213 0.000 0.976 110 G CA -0.187 44.959 45.100 0.076 0.000 0.655 110 G HN 0.437 nan 8.290 nan 0.000 0.533 111 Y N 0.192 120.501 120.300 0.014 0.000 2.597 111 Y HA 0.152 4.703 4.550 0.001 0.000 0.336 111 Y C 1.740 177.648 175.900 0.013 0.000 1.216 111 Y CA -0.195 57.913 58.100 0.014 0.000 1.463 111 Y CB 0.529 38.999 38.460 0.017 0.000 1.303 111 Y HN 0.120 nan 8.280 nan 0.000 0.576 112 Q N 2.208 122.092 119.800 0.139 0.000 2.317 112 Q HA 0.144 4.485 4.340 0.001 0.000 0.220 112 Q C 0.839 176.860 176.000 0.036 0.000 0.873 112 Q CA 0.457 56.301 55.803 0.069 0.000 0.936 112 Q CB 0.693 29.453 28.738 0.036 0.000 1.105 112 Q HN 0.754 nan 8.270 nan 0.000 0.520 113 L N 0.632 121.873 121.223 0.030 0.000 2.818 113 L HA 0.426 4.766 4.340 0.001 0.000 0.243 113 L C 0.360 177.245 176.870 0.026 0.000 1.185 113 L CA -0.100 54.744 54.840 0.006 0.000 0.988 113 L CB 0.654 42.701 42.059 -0.021 0.000 1.292 113 L HN 0.029 nan 8.230 nan 0.000 0.519 114 I N 0.793 121.404 120.570 0.068 0.000 2.433 114 I HA 0.497 4.668 4.170 0.001 0.000 0.292 114 I C -1.378 174.761 176.117 0.037 0.000 1.001 114 I CA -0.580 60.768 61.300 0.081 0.000 1.119 114 I CB 1.665 39.764 38.000 0.166 0.000 1.289 114 I HN -0.047 nan 8.210 nan 0.000 0.438 115 L N 6.972 128.201 121.223 0.009 0.000 2.341 115 L HA 0.660 5.000 4.340 0.001 0.000 0.254 115 L C -0.699 176.234 176.870 0.105 0.000 1.040 115 L CA -0.559 54.281 54.840 -0.001 0.000 0.837 115 L CB 2.177 44.070 42.059 -0.277 0.000 1.425 115 L HN 0.528 nan 8.230 nan 0.000 0.414 116 R N -1.055 119.590 120.500 0.243 0.000 2.837 116 R HA 0.679 5.020 4.340 0.001 0.000 0.271 116 R C -0.715 175.777 176.300 0.320 0.000 0.993 116 R CA -0.556 55.669 56.100 0.209 0.000 0.931 116 R CB 1.858 32.231 30.300 0.122 0.000 1.206 116 R HN 0.700 nan 8.270 nan 0.000 0.474 117 T N -3.073 111.594 114.554 0.188 0.000 3.266 117 T HA 0.149 4.499 4.350 0.001 0.000 0.278 117 T C 0.211 174.915 174.700 0.007 0.000 1.010 117 T CA -0.349 61.846 62.100 0.159 0.000 0.909 117 T CB 0.318 69.306 68.868 0.199 0.000 1.122 117 T HN 0.473 nan 8.240 nan 0.000 0.536 118 T N -0.420 114.057 114.554 -0.129 0.000 2.804 118 T HA 0.720 5.071 4.350 0.001 0.000 0.290 118 T C 0.457 174.701 174.700 -0.760 0.000 1.099 118 T CA -0.018 61.836 62.100 -0.409 0.000 1.011 118 T CB 1.393 70.225 68.868 -0.061 0.000 1.291 118 T HN 0.329 nan 8.240 nan 0.000 0.523 119 G N 0.205 108.279 108.800 -1.210 0.000 2.510 119 G HA2 0.634 4.594 3.960 0.001 0.000 0.280 119 G HA3 0.634 4.594 3.960 0.001 0.000 0.280 119 G C -1.012 173.945 174.900 0.094 0.000 1.386 119 G CA -0.662 44.032 45.100 -0.677 0.000 1.047 119 G HN 0.728 nan 8.290 nan 0.000 0.527 120 L N -0.443 120.971 121.223 0.318 0.000 2.346 120 L HA 0.325 4.665 4.340 0.001 0.000 0.274 120 L C 0.310 177.324 176.870 0.239 0.000 1.007 120 L CA -0.821 54.168 54.840 0.248 0.000 0.818 120 L CB 2.280 44.437 42.059 0.164 0.000 1.284 120 L HN 0.420 nan 8.230 nan 0.000 0.424 121 D N -0.121 120.350 120.400 0.118 0.000 2.348 121 D HA -0.099 4.542 4.640 0.001 0.000 0.216 121 D C 1.834 178.130 176.300 -0.007 0.000 0.970 121 D CA 1.030 55.031 54.000 0.001 0.000 0.889 121 D CB 0.279 41.077 40.800 -0.003 0.000 0.912 121 D HN 0.608 nan 8.370 nan 0.000 0.524 122 S N -0.252 115.474 115.700 0.042 0.000 2.555 122 S HA -0.064 4.406 4.470 0.001 0.000 0.230 122 S C 1.214 175.848 174.600 0.055 0.000 0.978 122 S CA 0.579 58.797 58.200 0.031 0.000 0.934 122 S CB 0.310 63.534 63.200 0.039 0.000 0.766 122 S HN 0.073 nan 8.310 nan 0.000 0.533 123 D N 0.861 121.326 120.400 0.108 0.000 2.597 123 D HA 0.045 4.686 4.640 0.001 0.000 0.261 123 D C 1.966 178.322 176.300 0.095 0.000 1.023 123 D CA 0.394 54.493 54.000 0.165 0.000 0.927 123 D CB -0.463 40.537 40.800 0.332 0.000 1.168 123 D HN 0.440 nan 8.370 nan 0.000 0.491 124 Q N 0.991 120.733 119.800 -0.097 0.000 2.096 124 Q HA -0.106 4.234 4.340 0.001 0.000 0.204 124 Q C 1.986 177.874 176.000 -0.187 0.000 0.982 124 Q CA 1.963 57.506 55.803 -0.432 0.000 0.850 124 Q CB -0.194 27.932 28.738 -1.021 0.000 0.901 124 Q HN 0.227 nan 8.270 nan 0.000 0.422 125 G N 0.841 109.552 108.800 -0.148 0.000 2.453 125 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 125 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 125 G C -1.011 173.821 174.900 -0.113 0.000 1.201 125 G CA 0.719 45.728 45.100 -0.151 0.000 0.784 125 G HN 0.395 nan 8.290 nan 0.000 0.545 126 P HA -0.029 nan 4.420 nan 0.000 0.218 126 P C 1.985 179.286 177.300 0.002 0.000 1.148 126 P CA 1.528 64.610 63.100 -0.030 0.000 0.822 126 P CB -0.145 31.554 31.700 -0.001 0.000 0.784 127 T N -0.943 113.628 114.554 0.029 0.000 2.821 127 T HA -0.109 4.242 4.350 0.001 0.000 0.267 127 T C 1.844 176.595 174.700 0.085 0.000 1.046 127 T CA 1.577 63.722 62.100 0.075 0.000 1.139 127 T CB -0.763 68.177 68.868 0.121 0.000 0.871 127 T HN 0.050 nan 8.240 nan 0.000 0.454 128 A N 1.355 124.204 122.820 0.048 0.000 1.873 128 A HA 0.255 4.575 4.320 0.001 0.000 0.215 128 A C 2.639 180.257 177.584 0.057 0.000 1.186 128 A CA 1.663 53.755 52.037 0.092 0.000 0.616 128 A CB -1.098 17.949 19.000 0.079 0.000 0.823 128 A HN 0.482 nan 8.150 nan 0.000 0.442 129 A N 0.025 122.818 122.820 -0.046 0.000 1.877 129 A HA -0.201 4.119 4.320 0.001 0.000 0.216 129 A C 2.143 179.710 177.584 -0.030 0.000 1.186 129 A CA 2.130 54.125 52.037 -0.071 0.000 0.620 129 A CB -0.526 18.415 19.000 -0.098 0.000 0.822 129 A HN 0.563 nan 8.150 nan 0.000 0.443 130 K N -1.858 118.545 120.400 0.005 0.000 2.063 130 K HA -0.228 4.093 4.320 0.001 0.000 0.208 130 K C 1.938 178.553 176.600 0.025 0.000 1.048 130 K CA 1.907 58.200 56.287 0.010 0.000 0.928 130 K CB -0.405 32.114 32.500 0.032 0.000 0.713 130 K HN 0.534 nan 8.250 nan 0.000 0.442 131 Y N 1.162 121.446 120.300 -0.027 0.000 2.181 131 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 131 Y C 1.806 177.670 175.900 -0.059 0.000 1.146 131 Y CA 1.635 59.724 58.100 -0.019 0.000 1.164 131 Y CB 0.015 38.491 38.460 0.026 0.000 0.982 131 Y HN 0.033 nan 8.280 nan 0.000 0.515 132 I N -0.985 119.597 120.570 0.019 0.000 2.226 132 I HA -0.306 3.865 4.170 0.001 0.000 0.245 132 I C 1.900 177.868 176.117 -0.249 0.000 1.100 132 I CA 0.756 61.936 61.300 -0.200 0.000 1.374 132 I CB -0.351 37.472 38.000 -0.296 0.000 1.057 132 I HN 0.237 nan 8.210 nan 0.000 0.413 133 L N 0.318 121.437 121.223 -0.174 0.000 2.109 133 L HA -0.133 4.207 4.340 0.001 0.000 0.207 133 L C 2.337 179.112 176.870 -0.157 0.000 1.086 133 L CA 1.822 56.570 54.840 -0.153 0.000 0.760 133 L CB -0.935 41.060 42.059 -0.107 0.000 0.910 133 L HN 0.276 nan 8.230 nan 0.000 0.437 134 E N -1.510 118.584 120.200 -0.176 0.000 2.276 134 E HA -0.049 4.302 4.350 0.001 0.000 0.193 134 E C 1.684 178.135 176.600 -0.248 0.000 0.983 134 E CA 0.276 56.569 56.400 -0.179 0.000 0.861 134 E CB 0.395 30.010 29.700 -0.141 0.000 0.817 134 E HN 0.258 nan 8.360 nan 0.000 0.485 135 K N 0.081 120.237 120.400 -0.406 0.000 2.344 135 K HA 0.126 4.446 4.320 0.001 0.000 0.200 135 K C 2.076 178.475 176.600 -0.335 0.000 1.132 135 K CA 0.367 56.369 56.287 -0.476 0.000 0.935 135 K CB 0.287 32.186 32.500 -1.000 0.000 1.089 135 K HN -0.040 nan 8.250 nan 0.000 0.496 136 V N 1.556 121.274 119.914 -0.326 0.000 2.379 136 V HA -0.039 4.081 4.120 0.001 0.000 0.243 136 V C 0.328 176.328 176.094 -0.157 0.000 1.035 136 V CA 0.631 62.825 62.300 -0.177 0.000 1.035 136 V CB -0.598 31.116 31.823 -0.181 0.000 0.673 136 V HN 0.383 nan 8.190 nan 0.000 0.457 137 K N 0.060 120.340 120.400 -0.200 0.000 3.419 137 K HA -0.151 4.170 4.320 0.001 0.000 0.272 137 K C -2.246 174.281 176.600 -0.122 0.000 0.973 137 K CA 0.293 56.489 56.287 -0.152 0.000 0.749 137 K CB -1.634 30.799 32.500 -0.111 0.000 1.403 137 K HN 0.495 nan 8.250 nan 0.000 0.456 138 P HA 0.011 nan 4.420 nan 0.000 0.274 138 P C 0.268 177.533 177.300 -0.059 0.000 1.246 138 P CA -0.092 62.956 63.100 -0.087 0.000 0.795 138 P CB 0.771 32.399 31.700 -0.120 0.000 1.006 139 Q N 0.399 120.190 119.800 -0.016 0.000 2.324 139 Q HA 0.118 4.459 4.340 0.001 0.000 0.207 139 Q C 0.534 176.534 176.000 0.001 0.000 0.928 139 Q CA 1.177 56.974 55.803 -0.010 0.000 0.890 139 Q CB 0.336 29.075 28.738 0.002 0.000 1.001 139 Q HN 0.519 nan 8.270 nan 0.000 0.517 140 R N 0.432 120.943 120.500 0.018 0.000 2.467 140 R HA 0.506 4.847 4.340 0.001 0.000 0.299 140 R C -0.778 175.540 176.300 0.031 0.000 1.120 140 R CA -0.185 55.931 56.100 0.027 0.000 0.940 140 R CB 1.254 31.578 30.300 0.040 0.000 1.161 140 R HN 0.012 nan 8.270 nan 0.000 0.506 141 I N 1.786 122.366 120.570 0.017 0.000 2.428 141 I HA 0.552 4.723 4.170 0.001 0.000 0.296 141 I C 0.203 176.264 176.117 -0.093 0.000 0.985 141 I CA -0.532 60.784 61.300 0.027 0.000 1.260 141 I CB 1.837 39.859 38.000 0.037 0.000 1.389 141 I HN 0.532 nan 8.210 nan 0.000 0.484 142 A N 7.008 129.721 122.820 -0.178 0.000 2.386 142 A HA 0.857 5.177 4.320 0.001 0.000 0.311 142 A C -0.849 176.570 177.584 -0.275 0.000 1.068 142 A CA -0.494 51.223 52.037 -0.533 0.000 0.743 142 A CB 1.067 19.515 19.000 -0.920 0.000 1.258 142 A HN 0.631 nan 8.150 nan 0.000 0.429 143 I N 2.235 122.637 120.570 -0.280 0.000 2.436 143 I HA 0.515 4.685 4.170 0.001 0.000 0.289 143 I C -0.853 175.074 176.117 -0.315 0.000 1.010 143 I CA -0.820 60.402 61.300 -0.131 0.000 1.098 143 I CB 1.973 39.987 38.000 0.024 0.000 1.266 143 I HN 0.346 nan 8.210 nan 0.000 0.434 144 V N 5.229 125.038 119.914 -0.174 0.000 2.914 144 V HA 0.599 4.719 4.120 0.001 0.000 0.314 144 V C -0.908 175.040 176.094 -0.244 0.000 1.084 144 V CA -0.632 61.566 62.300 -0.170 0.000 0.963 144 V CB 2.167 34.033 31.823 0.073 0.000 1.025 144 V HN 0.963 nan 8.190 nan 0.000 0.432 145 H N -0.167 118.712 119.070 -0.318 0.000 2.990 145 H HA 0.595 5.152 4.556 0.001 0.000 0.336 145 H C -0.702 174.511 175.328 -0.192 0.000 1.306 145 H CA -0.739 55.045 56.048 -0.441 0.000 1.118 145 H CB 1.250 30.793 29.762 -0.366 0.000 1.856 145 H HN 0.506 nan 8.280 nan 0.000 0.538 146 D N 0.054 120.374 120.400 -0.133 0.000 2.358 146 D HA 0.071 4.712 4.640 0.001 0.000 0.224 146 D C -0.204 176.148 176.300 0.087 0.000 1.123 146 D CA -0.404 53.598 54.000 0.005 0.000 0.833 146 D CB -0.168 40.672 40.800 0.067 0.000 0.946 146 D HN 0.731 nan 8.370 nan 0.000 0.505 147 K N -0.806 119.756 120.400 0.271 0.000 3.274 147 K HA -0.231 4.090 4.320 0.001 0.000 0.300 147 K C -0.192 176.499 176.600 0.151 0.000 1.230 147 K CA 0.805 57.256 56.287 0.274 0.000 0.884 147 K CB -1.580 31.020 32.500 0.166 0.000 1.242 147 K HN 0.448 nan 8.250 nan 0.000 0.467 148 Q N 0.091 119.955 119.800 0.107 0.000 2.248 148 Q HA 0.206 4.547 4.340 0.001 0.000 0.263 148 Q C 0.957 176.993 176.000 0.060 0.000 1.007 148 Q CA -0.563 55.291 55.803 0.085 0.000 0.877 148 Q CB 1.511 30.306 28.738 0.096 0.000 1.315 148 Q HN 0.190 nan 8.270 nan 0.000 0.454 149 Q N 0.840 120.689 119.800 0.081 0.000 2.047 149 Q HA -0.313 4.028 4.340 0.001 0.000 0.211 149 Q C 1.628 177.677 176.000 0.082 0.000 1.005 149 Q CA 2.326 58.172 55.803 0.072 0.000 0.866 149 Q CB -0.185 28.605 28.738 0.087 0.000 0.938 149 Q HN 0.737 nan 8.270 nan 0.000 0.414 150 Y N -0.105 120.177 120.300 -0.030 0.000 2.070 150 Y HA -0.151 4.399 4.550 0.001 0.000 0.280 150 Y C 2.075 177.901 175.900 -0.124 0.000 1.148 150 Y CA 2.241 60.306 58.100 -0.059 0.000 1.125 150 Y CB -0.959 37.477 38.460 -0.040 0.000 0.975 150 Y HN 0.192 nan 8.280 nan 0.000 0.492 151 G N 0.103 108.746 108.800 -0.262 0.000 2.418 151 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 151 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 151 G C 1.459 176.191 174.900 -0.281 0.000 1.158 151 G CA 1.028 45.875 45.100 -0.422 0.000 0.771 151 G HN 0.677 nan 8.290 nan 0.000 0.545 152 E N 0.367 120.455 120.200 -0.188 0.000 2.208 152 E HA 0.080 4.430 4.350 0.001 0.000 0.193 152 E C 2.492 178.972 176.600 -0.200 0.000 0.988 152 E CA 0.814 57.025 56.400 -0.314 0.000 0.828 152 E CB -0.564 28.951 29.700 -0.308 0.000 0.763 152 E HN 0.297 nan 8.360 nan 0.000 0.478 153 G N 2.224 110.935 108.800 -0.149 0.000 2.433 153 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 153 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 153 G C 1.654 176.473 174.900 -0.135 0.000 1.186 153 G CA 0.822 45.855 45.100 -0.112 0.000 0.779 153 G HN 0.161 nan 8.290 nan 0.000 0.543 154 L N 0.768 121.867 121.223 -0.206 0.000 2.046 154 L HA -0.081 4.259 4.340 0.001 0.000 0.208 154 L C 3.445 180.236 176.870 -0.131 0.000 1.077 154 L CA 1.092 55.817 54.840 -0.193 0.000 0.747 154 L CB -0.374 41.524 42.059 -0.268 0.000 0.896 154 L HN 0.315 nan 8.230 nan 0.000 0.432 155 A N -0.307 122.471 122.820 -0.069 0.000 1.883 155 A HA -0.210 4.111 4.320 0.001 0.000 0.217 155 A C 2.345 180.024 177.584 0.157 0.000 1.186 155 A CA 1.446 53.509 52.037 0.043 0.000 0.624 155 A CB -0.429 18.557 19.000 -0.024 0.000 0.822 155 A HN 0.250 nan 8.150 nan 0.000 0.444 156 R N -0.409 120.147 120.500 0.092 0.000 2.120 156 R HA -0.037 4.303 4.340 0.001 0.000 0.234 156 R C 2.367 178.626 176.300 -0.068 0.000 1.123 156 R CA 1.356 57.451 56.100 -0.008 0.000 0.975 156 R CB -1.171 29.076 30.300 -0.089 0.000 0.866 156 R HN 0.554 nan 8.270 nan 0.000 0.446 157 A N 0.448 123.215 122.820 -0.090 0.000 1.898 157 A HA -0.078 4.242 4.320 0.001 0.000 0.216 157 A C 2.455 179.958 177.584 -0.135 0.000 1.181 157 A CA 1.321 53.294 52.037 -0.107 0.000 0.620 157 A CB -0.495 18.438 19.000 -0.111 0.000 0.819 157 A HN 0.087 nan 8.150 nan 0.000 0.442 158 V N 0.135 119.926 119.914 -0.205 0.000 2.358 158 V HA -0.311 3.810 4.120 0.001 0.000 0.246 158 V C 2.726 178.733 176.094 -0.145 0.000 1.047 158 V CA 2.274 64.410 62.300 -0.274 0.000 1.035 158 V CB -0.817 30.631 31.823 -0.624 0.000 0.658 158 V HN 0.779 nan 8.190 nan 0.000 0.452 159 Q N 0.024 119.789 119.800 -0.059 0.000 2.061 159 Q HA -0.327 4.014 4.340 0.001 0.000 0.204 159 Q C 2.048 178.008 176.000 -0.068 0.000 0.984 159 Q CA 2.559 58.353 55.803 -0.015 0.000 0.846 159 Q CB -0.244 28.495 28.738 0.002 0.000 0.902 159 Q HN 0.747 nan 8.270 nan 0.000 0.421 160 D N -1.040 119.308 120.400 -0.086 0.000 2.097 160 D HA -0.125 4.515 4.640 0.001 0.000 0.195 160 D C 1.802 178.059 176.300 -0.072 0.000 0.989 160 D CA 1.761 55.711 54.000 -0.082 0.000 0.827 160 D CB -0.547 40.204 40.800 -0.082 0.000 0.966 160 D HN 0.416 nan 8.370 nan 0.000 0.456 161 G N 0.233 108.986 108.800 -0.079 0.000 2.418 161 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 161 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 161 G C 1.731 176.589 174.900 -0.071 0.000 1.158 161 G CA 0.702 45.758 45.100 -0.073 0.000 0.771 161 G HN 0.339 nan 8.290 nan 0.000 0.545 162 L N 0.106 121.282 121.223 -0.078 0.000 2.093 162 L HA -0.014 4.327 4.340 0.001 0.000 0.208 162 L C 2.784 179.619 176.870 -0.058 0.000 1.085 162 L CA 1.471 56.267 54.840 -0.073 0.000 0.755 162 L CB -0.345 41.671 42.059 -0.071 0.000 0.904 162 L HN 0.247 nan 8.230 nan 0.000 0.435 163 K N 1.066 121.434 120.400 -0.053 0.000 2.026 163 K HA -0.250 4.070 4.320 0.001 0.000 0.208 163 K C 2.243 178.817 176.600 -0.044 0.000 1.048 163 K CA 1.586 57.846 56.287 -0.046 0.000 0.929 163 K CB -0.029 32.440 32.500 -0.052 0.000 0.713 163 K HN 0.069 nan 8.250 nan 0.000 0.439 164 K N -0.380 119.991 120.400 -0.047 0.000 2.209 164 K HA -0.091 4.229 4.320 0.001 0.000 0.204 164 K C 1.518 178.093 176.600 -0.040 0.000 1.048 164 K CA 1.530 57.792 56.287 -0.041 0.000 0.940 164 K CB -0.170 32.305 32.500 -0.041 0.000 0.729 164 K HN 0.332 nan 8.250 nan 0.000 0.451 165 G N 0.141 108.913 108.800 -0.047 0.000 3.233 165 G HA2 -0.045 3.915 3.960 0.001 0.000 0.227 165 G HA3 -0.045 3.915 3.960 0.001 0.000 0.227 165 G C -0.438 174.433 174.900 -0.047 0.000 1.175 165 G CA -0.030 45.041 45.100 -0.048 0.000 0.781 165 G HN 0.528 nan 8.290 nan 0.000 0.542 166 N N -1.168 117.507 118.700 -0.041 0.000 2.725 166 N HA -0.175 4.566 4.740 0.001 0.000 0.249 166 N C 0.563 176.050 175.510 -0.040 0.000 1.103 166 N CA 0.355 53.383 53.050 -0.036 0.000 0.707 166 N CB -1.113 37.355 38.487 -0.032 0.000 1.043 166 N HN 0.614 nan 8.380 nan 0.000 0.553 167 A N 0.183 122.974 122.820 -0.048 0.000 2.287 167 A HA 0.512 4.833 4.320 0.001 0.000 0.273 167 A C 0.578 178.141 177.584 -0.036 0.000 1.091 167 A CA -0.225 51.779 52.037 -0.054 0.000 0.817 167 A CB 0.438 19.392 19.000 -0.077 0.000 1.069 167 A HN 0.340 nan 8.150 nan 0.000 0.492 168 N N 0.875 119.556 118.700 -0.032 0.000 2.645 168 N HA 0.340 5.081 4.740 0.001 0.000 0.233 168 N C -1.283 174.226 175.510 -0.002 0.000 1.058 168 N CA -0.104 52.939 53.050 -0.011 0.000 0.942 168 N CB 0.443 38.927 38.487 -0.005 0.000 1.210 168 N HN 0.226 nan 8.380 nan 0.000 0.512 169 V N 4.602 124.521 119.914 0.007 0.000 2.353 169 V HA 0.098 4.218 4.120 0.001 0.000 0.264 169 V C 1.420 177.542 176.094 0.046 0.000 1.049 169 V CA -0.457 61.854 62.300 0.018 0.000 0.896 169 V CB 0.961 32.804 31.823 0.034 0.000 1.025 169 V HN 0.465 nan 8.190 nan 0.000 0.475 170 V N 5.342 125.284 119.914 0.047 0.000 2.323 170 V HA -0.011 4.110 4.120 0.001 0.000 0.244 170 V C 0.542 176.789 176.094 0.254 0.000 1.041 170 V CA 1.756 64.137 62.300 0.134 0.000 1.025 170 V CB -0.594 31.332 31.823 0.172 0.000 0.656 170 V HN 0.844 nan 8.190 nan 0.000 0.451 171 F N -2.553 117.463 119.950 0.110 0.000 2.686 171 F HA 0.720 5.248 4.527 0.001 0.000 0.311 171 F C -1.399 174.532 175.800 0.218 0.000 1.128 171 F CA -2.035 56.051 58.000 0.143 0.000 0.946 171 F CB 1.762 40.825 39.000 0.105 0.000 1.336 171 F HN -0.115 nan 8.300 nan 0.000 0.457 172 F N 1.924 122.029 119.950 0.258 0.000 2.547 172 F HA 0.704 5.232 4.527 0.001 0.000 0.316 172 F C -1.577 174.412 175.800 0.314 0.000 1.121 172 F CA -0.318 57.786 58.000 0.173 0.000 0.911 172 F CB 1.541 40.611 39.000 0.117 0.000 1.179 172 F HN 0.784 nan 8.300 nan 0.000 0.443 173 D N 2.507 122.951 120.400 0.073 0.000 2.622 173 D HA 0.603 5.244 4.640 0.001 0.000 0.255 173 D C -1.137 175.013 176.300 -0.251 0.000 1.246 173 D CA -0.285 53.792 54.000 0.129 0.000 0.795 173 D CB 2.358 43.321 40.800 0.271 0.000 1.369 173 D HN 0.848 nan 8.370 nan 0.000 0.425 174 G N 0.014 108.639 108.800 -0.291 0.000 2.453 174 G HA2 0.667 4.628 3.960 0.001 0.000 0.323 174 G HA3 0.667 4.628 3.960 0.001 0.000 0.323 174 G C -0.656 174.128 174.900 -0.194 0.000 1.198 174 G CA -0.622 44.080 45.100 -0.662 0.000 0.959 174 G HN 0.528 nan 8.290 nan 0.000 0.482 175 I N -2.140 118.365 120.570 -0.109 0.000 3.170 175 I HA 0.764 4.935 4.170 0.001 0.000 0.312 175 I C -0.052 176.121 176.117 0.092 0.000 1.085 175 I CA -1.067 60.285 61.300 0.087 0.000 0.999 175 I CB 1.854 40.023 38.000 0.282 0.000 1.233 175 I HN 0.268 nan 8.210 nan 0.000 0.467 176 T N 2.596 117.223 114.554 0.121 0.000 2.795 176 T HA 0.694 5.044 4.350 0.001 0.000 0.282 176 T C 0.105 174.886 174.700 0.136 0.000 0.980 176 T CA -0.341 61.817 62.100 0.096 0.000 1.012 176 T CB 1.075 69.974 68.868 0.050 0.000 0.936 176 T HN 0.904 nan 8.240 nan 0.000 0.457 177 A N 2.126 125.023 122.820 0.128 0.000 2.511 177 A HA 0.522 4.843 4.320 0.001 0.000 0.242 177 A C 1.568 179.215 177.584 0.106 0.000 1.069 177 A CA 0.458 52.582 52.037 0.145 0.000 0.763 177 A CB -0.745 18.342 19.000 0.146 0.000 1.001 177 A HN 1.542 nan 8.150 nan 0.000 0.498 178 G N 0.968 109.831 108.800 0.106 0.000 2.213 178 G HA2 -0.193 3.767 3.960 0.001 0.000 0.236 178 G HA3 -0.193 3.767 3.960 0.001 0.000 0.236 178 G C 0.233 175.144 174.900 0.019 0.000 0.991 178 G CA 0.487 45.620 45.100 0.056 0.000 0.629 178 G HN 1.156 nan 8.290 nan 0.000 0.517 179 E N 1.038 121.243 120.200 0.009 0.000 2.392 179 E HA 0.545 4.895 4.350 0.001 0.000 0.264 179 E C 1.271 177.709 176.600 -0.269 0.000 1.024 179 E CA -0.117 56.179 56.400 -0.173 0.000 0.903 179 E CB 0.599 30.120 29.700 -0.297 0.000 0.963 179 E HN 0.162 nan 8.360 nan 0.000 0.432 180 K N 2.439 122.645 120.400 -0.322 0.000 2.391 180 K HA 0.097 4.417 4.320 0.001 0.000 0.197 180 K C -0.395 175.989 176.600 -0.361 0.000 1.087 180 K CA 0.015 56.167 56.287 -0.226 0.000 1.012 180 K CB 0.449 32.891 32.500 -0.097 0.000 0.925 180 K HN 0.465 nan 8.250 nan 0.000 0.547 181 D N 0.019 120.100 120.400 -0.531 0.000 2.392 181 D HA 0.179 4.820 4.640 0.001 0.000 0.228 181 D C -0.689 175.243 176.300 -0.612 0.000 1.074 181 D CA -0.534 53.227 54.000 -0.398 0.000 0.838 181 D CB 0.327 40.992 40.800 -0.226 0.000 1.067 181 D HN -0.168 nan 8.370 nan 0.000 0.511 182 F N 1.782 121.716 119.950 -0.027 0.000 2.791 182 F HA 0.106 4.634 4.527 0.001 0.000 0.308 182 F C 2.210 178.006 175.800 -0.007 0.000 1.138 182 F CA -0.333 57.654 58.000 -0.021 0.000 1.294 182 F CB 0.054 39.031 39.000 -0.040 0.000 0.975 182 F HN 0.336 nan 8.300 nan 0.000 0.512 183 S N -1.428 114.315 115.700 0.072 0.000 2.370 183 S HA -0.218 4.252 4.470 0.001 0.000 0.226 183 S C 2.019 176.654 174.600 0.058 0.000 1.033 183 S CA 2.073 60.306 58.200 0.056 0.000 1.011 183 S CB -0.866 62.343 63.200 0.015 0.000 0.852 183 S HN 0.359 nan 8.310 nan 0.000 0.457 184 T N 2.743 117.323 114.554 0.044 0.000 2.746 184 T HA 0.024 4.375 4.350 0.001 0.000 0.267 184 T C 1.698 176.432 174.700 0.058 0.000 1.039 184 T CA 1.352 63.471 62.100 0.033 0.000 1.142 184 T CB -0.585 68.291 68.868 0.013 0.000 0.866 184 T HN 0.328 nan 8.240 nan 0.000 0.444 185 L N 2.434 123.729 121.223 0.121 0.000 1.994 185 L HA -0.057 4.283 4.340 0.001 0.000 0.208 185 L C 2.615 179.573 176.870 0.148 0.000 1.071 185 L CA 1.625 56.556 54.840 0.152 0.000 0.745 185 L CB -0.925 41.270 42.059 0.226 0.000 0.892 185 L HN 0.262 nan 8.230 nan 0.000 0.431 186 V N -1.916 118.085 119.914 0.145 0.000 2.469 186 V HA -0.192 3.928 4.120 0.001 0.000 0.251 186 V C 2.556 178.708 176.094 0.098 0.000 1.064 186 V CA 1.553 63.931 62.300 0.130 0.000 1.066 186 V CB -2.169 29.722 31.823 0.114 0.000 0.667 186 V HN 0.483 nan 8.190 nan 0.000 0.461 187 A N 0.572 123.434 122.820 0.071 0.000 1.930 187 A HA -0.145 4.176 4.320 0.001 0.000 0.217 187 A C 2.506 180.111 177.584 0.036 0.000 1.175 187 A CA 1.827 53.890 52.037 0.045 0.000 0.627 187 A CB -0.622 18.394 19.000 0.026 0.000 0.815 187 A HN 0.562 nan 8.150 nan 0.000 0.443 188 R N -0.304 120.210 120.500 0.023 0.000 2.092 188 R HA -0.009 4.331 4.340 0.001 0.000 0.231 188 R C 1.880 178.227 176.300 0.078 0.000 1.119 188 R CA 1.229 57.313 56.100 -0.027 0.000 0.970 188 R CB -0.351 29.845 30.300 -0.173 0.000 0.864 188 R HN 0.529 nan 8.270 nan 0.000 0.440 189 L N 0.610 121.928 121.223 0.158 0.000 2.083 189 L HA -0.169 4.171 4.340 0.001 0.000 0.209 189 L C 2.665 179.606 176.870 0.119 0.000 1.083 189 L CA 1.510 56.466 54.840 0.193 0.000 0.752 189 L CB -0.446 41.713 42.059 0.165 0.000 0.899 189 L HN 0.251 nan 8.230 nan 0.000 0.433 190 K N 0.854 121.306 120.400 0.088 0.000 2.031 190 K HA -0.213 4.107 4.320 0.001 0.000 0.205 190 K C 2.275 178.908 176.600 0.055 0.000 1.049 190 K CA 1.276 57.602 56.287 0.064 0.000 0.939 190 K CB 0.025 32.558 32.500 0.054 0.000 0.717 190 K HN 0.058 nan 8.250 nan 0.000 0.438 191 K N 0.598 121.026 120.400 0.047 0.000 2.063 191 K HA -0.193 4.127 4.320 0.001 0.000 0.208 191 K C 1.582 178.211 176.600 0.048 0.000 1.048 191 K CA 1.794 58.102 56.287 0.035 0.000 0.928 191 K CB 0.041 32.550 32.500 0.014 0.000 0.713 191 K HN 0.018 nan 8.250 nan 0.000 0.442 192 E N 0.847 121.092 120.200 0.075 0.000 2.502 192 E HA -0.040 4.310 4.350 0.001 0.000 0.194 192 E C -0.294 176.364 176.600 0.096 0.000 1.062 192 E CA 0.158 56.621 56.400 0.106 0.000 0.867 192 E CB -0.294 29.524 29.700 0.197 0.000 0.888 192 E HN 0.396 nan 8.360 nan 0.000 0.510 193 N N 0.321 119.066 118.700 0.076 0.000 2.740 193 N HA -0.168 4.572 4.740 0.001 0.000 0.248 193 N C -0.886 174.658 175.510 0.056 0.000 1.062 193 N CA -0.262 52.823 53.050 0.057 0.000 0.704 193 N CB -0.493 38.022 38.487 0.048 0.000 0.968 193 N HN 0.060 nan 8.380 nan 0.000 0.547 194 I N 2.090 122.699 120.570 0.064 0.000 2.517 194 I HA -0.015 4.156 4.170 0.001 0.000 0.285 194 I C 1.453 177.562 176.117 -0.012 0.000 1.106 194 I CA 0.372 61.691 61.300 0.033 0.000 1.402 194 I CB 0.859 38.876 38.000 0.029 0.000 1.399 194 I HN 0.304 nan 8.210 nan 0.000 0.535 195 D N 5.457 125.862 120.400 0.008 0.000 2.367 195 D HA -0.009 4.631 4.640 0.001 0.000 0.207 195 D C -0.007 176.311 176.300 0.029 0.000 1.034 195 D CA 0.196 54.203 54.000 0.012 0.000 0.861 195 D CB 0.252 41.080 40.800 0.046 0.000 0.943 195 D HN 0.271 nan 8.370 nan 0.000 0.515 196 F N 0.550 120.398 119.950 -0.170 0.000 2.604 196 F HA 0.462 4.989 4.527 0.001 0.000 0.316 196 F C -1.893 173.761 175.800 -0.243 0.000 1.136 196 F CA -0.992 56.889 58.000 -0.198 0.000 0.989 196 F CB 1.962 40.909 39.000 -0.088 0.000 1.258 196 F HN -0.287 nan 8.300 nan 0.000 0.451 197 V N 6.341 125.771 119.914 -0.807 0.000 2.531 197 V HA 0.322 4.443 4.120 0.001 0.000 0.301 197 V C -1.402 174.489 176.094 -0.337 0.000 1.034 197 V CA -0.893 61.133 62.300 -0.456 0.000 0.865 197 V CB 1.762 33.269 31.823 -0.527 0.000 0.995 197 V HN 0.672 nan 8.190 nan 0.000 0.424 198 Y N 5.240 125.509 120.300 -0.052 0.000 2.330 198 Y HA 0.603 5.154 4.550 0.001 0.000 0.336 198 Y C -1.064 174.865 175.900 0.048 0.000 1.036 198 Y CA -0.748 57.384 58.100 0.054 0.000 1.125 198 Y CB 1.257 39.814 38.460 0.162 0.000 1.194 198 Y HN 0.667 nan 8.280 nan 0.000 0.469 199 Y N 5.129 125.064 120.300 -0.609 0.000 2.341 199 Y HA 0.630 5.181 4.550 0.001 0.000 0.338 199 Y C -0.212 175.386 175.900 -0.504 0.000 0.965 199 Y CA -0.966 56.904 58.100 -0.384 0.000 1.108 199 Y CB 1.465 39.762 38.460 -0.272 0.000 1.180 199 Y HN 0.827 nan 8.280 nan 0.000 0.458 200 G N 3.257 111.510 108.800 -0.912 0.000 2.415 200 G HA2 0.574 4.535 3.960 0.001 0.000 0.317 200 G HA3 0.574 4.535 3.960 0.001 0.000 0.317 200 G C -0.322 174.003 174.900 -0.959 0.000 1.152 200 G CA 0.038 44.737 45.100 -0.668 0.000 0.956 200 G HN 1.165 nan 8.290 nan 0.000 0.458 201 G N 1.010 109.428 108.800 -0.636 0.000 2.360 201 G HA2 0.390 4.351 3.960 0.001 0.000 0.276 201 G HA3 0.390 4.351 3.960 0.001 0.000 0.276 201 G C -1.679 173.262 174.900 0.069 0.000 1.256 201 G CA -0.784 44.086 45.100 -0.383 0.000 0.890 201 G HN 0.410 nan 8.290 nan 0.000 0.486 202 Y N 0.360 120.881 120.300 0.367 0.000 2.596 202 Y HA 0.463 5.013 4.550 0.001 0.000 0.326 202 Y C 2.124 178.121 175.900 0.162 0.000 1.167 202 Y CA -0.235 58.048 58.100 0.305 0.000 1.246 202 Y CB 0.613 39.190 38.460 0.194 0.000 1.347 202 Y HN 0.722 nan 8.280 nan 0.000 0.515 203 H N -1.220 118.038 119.070 0.314 0.000 2.387 203 H HA -0.043 4.514 4.556 0.001 0.000 0.299 203 H C -1.469 173.868 175.328 0.014 0.000 1.099 203 H CA 1.495 57.593 56.048 0.084 0.000 1.315 203 H CB -1.757 28.012 29.762 0.011 0.000 1.380 203 H HN 0.415 nan 8.280 nan 0.000 0.513 204 P HA -0.122 nan 4.420 nan 0.000 0.215 204 P C 1.408 178.683 177.300 -0.043 0.000 1.157 204 P CA 1.789 64.825 63.100 -0.106 0.000 0.874 204 P CB 0.097 31.713 31.700 -0.141 0.000 0.790 205 E N -1.424 118.747 120.200 -0.048 0.000 2.046 205 E HA -0.114 4.237 4.350 0.001 0.000 0.190 205 E C 1.960 178.247 176.600 -0.522 0.000 0.982 205 E CA 0.927 57.230 56.400 -0.162 0.000 0.800 205 E CB -0.980 28.682 29.700 -0.064 0.000 0.756 205 E HN 0.113 nan 8.360 nan 0.000 0.449 206 M N 0.264 119.540 119.600 -0.540 0.000 2.108 206 M HA -0.073 4.408 4.480 0.001 0.000 0.261 206 M C 2.000 178.025 176.300 -0.460 0.000 1.066 206 M CA 2.159 57.054 55.300 -0.674 0.000 1.107 206 M CB -0.673 31.708 32.600 -0.364 0.000 1.356 206 M HN 0.157 nan 8.290 nan 0.000 0.406 207 G N -0.675 107.976 108.800 -0.248 0.000 2.418 207 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 207 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 207 G C 1.443 176.240 174.900 -0.171 0.000 1.158 207 G CA 0.712 45.714 45.100 -0.164 0.000 0.771 207 G HN 0.483 nan 8.290 nan 0.000 0.545 208 Q N 0.146 119.861 119.800 -0.142 0.000 2.119 208 Q HA 0.047 4.387 4.340 0.001 0.000 0.201 208 Q C 2.736 178.649 176.000 -0.145 0.000 0.972 208 Q CA 0.708 56.491 55.803 -0.033 0.000 0.847 208 Q CB -0.261 28.614 28.738 0.228 0.000 0.903 208 Q HN 0.590 nan 8.270 nan 0.000 0.433 209 I N 0.336 120.626 120.570 -0.467 0.000 2.252 209 I HA -0.277 3.894 4.170 0.001 0.000 0.245 209 I C 2.261 178.085 176.117 -0.489 0.000 1.102 209 I CA 0.834 61.796 61.300 -0.562 0.000 1.385 209 I CB -0.301 37.188 38.000 -0.851 0.000 1.064 209 I HN 0.125 nan 8.210 nan 0.000 0.414 210 L N 0.676 121.552 121.223 -0.579 0.000 1.994 210 L HA -0.223 4.117 4.340 0.001 0.000 0.208 210 L C 2.864 179.579 176.870 -0.258 0.000 1.071 210 L CA 1.731 56.240 54.840 -0.553 0.000 0.745 210 L CB -0.731 41.054 42.059 -0.455 0.000 0.892 210 L HN 0.316 nan 8.230 nan 0.000 0.431 211 R N 0.317 120.716 120.500 -0.168 0.000 2.081 211 R HA -0.212 4.129 4.340 0.001 0.000 0.235 211 R C 2.039 178.313 176.300 -0.043 0.000 1.131 211 R CA 1.704 57.759 56.100 -0.075 0.000 0.960 211 R CB -0.429 29.845 30.300 -0.042 0.000 0.856 211 R HN 0.427 nan 8.270 nan 0.000 0.436 212 Q N 0.224 120.001 119.800 -0.039 0.000 2.172 212 Q HA 0.011 4.352 4.340 0.001 0.000 0.200 212 Q C 2.294 178.306 176.000 0.019 0.000 0.964 212 Q CA 1.344 57.154 55.803 0.011 0.000 0.855 212 Q CB -0.001 28.776 28.738 0.064 0.000 0.918 212 Q HN 0.557 nan 8.270 nan 0.000 0.444 213 A N 1.116 123.934 122.820 -0.004 0.000 1.898 213 A HA -0.159 4.162 4.320 0.001 0.000 0.216 213 A C 2.002 179.629 177.584 0.071 0.000 1.181 213 A CA 1.021 53.101 52.037 0.071 0.000 0.620 213 A CB -0.208 18.887 19.000 0.159 0.000 0.819 213 A HN 0.101 nan 8.150 nan 0.000 0.442 214 R N -0.192 120.330 120.500 0.036 0.000 2.092 214 R HA -0.017 4.323 4.340 0.001 0.000 0.231 214 R C 2.352 178.673 176.300 0.035 0.000 1.119 214 R CA 1.354 57.480 56.100 0.042 0.000 0.970 214 R CB -1.370 28.944 30.300 0.023 0.000 0.864 214 R HN 0.520 nan 8.270 nan 0.000 0.440 215 A N 1.062 123.897 122.820 0.025 0.000 1.978 215 A HA -0.052 4.269 4.320 0.001 0.000 0.220 215 A C 2.054 179.656 177.584 0.031 0.000 1.170 215 A CA 1.730 53.781 52.037 0.024 0.000 0.636 215 A CB -0.356 18.655 19.000 0.020 0.000 0.810 215 A HN 0.317 nan 8.150 nan 0.000 0.448 216 A N -1.895 120.949 122.820 0.039 0.000 2.278 216 A HA 0.432 4.752 4.320 0.001 0.000 0.212 216 A C 1.712 179.323 177.584 0.045 0.000 1.213 216 A CA 1.077 53.140 52.037 0.042 0.000 0.840 216 A CB -0.955 18.076 19.000 0.051 0.000 0.866 216 A HN 1.856 nan 8.150 nan 0.000 0.489 217 G N -1.402 107.425 108.800 0.045 0.000 2.159 217 G HA2 -0.207 3.753 3.960 0.001 0.000 0.256 217 G HA3 -0.207 3.753 3.960 0.001 0.000 0.256 217 G C -0.014 174.918 174.900 0.054 0.000 0.977 217 G CA 0.276 45.404 45.100 0.045 0.000 0.652 217 G HN 0.381 nan 8.290 nan 0.000 0.531 218 L N -0.083 121.182 121.223 0.070 0.000 2.456 218 L HA 0.403 4.743 4.340 0.001 0.000 0.272 218 L C 1.521 178.440 176.870 0.082 0.000 1.189 218 L CA 0.794 55.681 54.840 0.079 0.000 0.846 218 L CB 0.813 42.938 42.059 0.110 0.000 1.111 218 L HN 0.153 nan 8.230 nan 0.000 0.475 219 K N 0.484 120.919 120.400 0.058 0.000 2.373 219 K HA 0.161 4.482 4.320 0.001 0.000 0.202 219 K C 0.009 176.629 176.600 0.033 0.000 1.025 219 K CA -0.125 56.195 56.287 0.055 0.000 1.115 219 K CB 0.243 32.769 32.500 0.044 0.000 0.858 219 K HN 0.668 nan 8.250 nan 0.000 0.525 220 T N 2.190 116.740 114.554 -0.007 0.000 2.933 220 T HA -0.093 4.258 4.350 0.001 0.000 0.306 220 T C 0.149 174.717 174.700 -0.221 0.000 1.045 220 T CA 0.416 62.416 62.100 -0.167 0.000 1.143 220 T CB 0.586 69.241 68.868 -0.356 0.000 1.003 220 T HN 0.107 nan 8.240 nan 0.000 0.540 221 Q N 1.957 121.595 119.800 -0.270 0.000 2.256 221 Q HA 0.498 4.838 4.340 0.001 0.000 0.254 221 Q C -1.511 174.076 176.000 -0.688 0.000 0.916 221 Q CA -0.148 55.519 55.803 -0.226 0.000 0.932 221 Q CB 0.319 29.064 28.738 0.010 0.000 1.207 221 Q HN 0.545 nan 8.270 nan 0.000 0.426 222 F N 2.761 122.492 119.950 -0.365 0.000 2.523 222 F HA 0.631 5.158 4.527 0.001 0.000 0.329 222 F C 0.066 175.627 175.800 -0.398 0.000 1.061 222 F CA -0.870 56.855 58.000 -0.458 0.000 0.967 222 F CB 1.886 40.722 39.000 -0.274 0.000 1.218 222 F HN 0.497 nan 8.300 nan 0.000 0.480 223 M N 1.176 120.663 119.600 -0.188 0.000 2.421 223 M HA 0.721 5.201 4.480 0.001 0.000 0.287 223 M C -1.191 174.958 176.300 -0.251 0.000 1.183 223 M CA -0.204 55.057 55.300 -0.065 0.000 0.916 223 M CB 2.337 35.069 32.600 0.220 0.000 1.701 223 M HN 0.733 nan 8.290 nan 0.000 0.470 224 G N 2.830 111.512 108.800 -0.196 0.000 2.725 224 G HA2 0.857 4.818 3.960 0.001 0.000 0.288 224 G HA3 0.857 4.818 3.960 0.001 0.000 0.288 224 G C -3.470 171.357 174.900 -0.121 0.000 1.399 224 G CA -1.031 43.884 45.100 -0.307 0.000 0.859 224 G HN 0.429 nan 8.290 nan 0.000 0.479 225 P HA 0.222 nan 4.420 nan 0.000 0.301 225 P C 0.421 177.821 177.300 0.168 0.000 1.309 225 P CA -0.314 62.838 63.100 0.088 0.000 0.782 225 P CB 1.600 33.333 31.700 0.055 0.000 1.282 226 E N 0.196 120.546 120.200 0.251 0.000 2.267 226 E HA -0.137 4.213 4.350 0.001 0.000 0.197 226 E C 1.709 178.466 176.600 0.261 0.000 0.998 226 E CA 2.035 58.587 56.400 0.252 0.000 0.830 226 E CB -1.546 28.379 29.700 0.375 0.000 0.751 226 E HN 0.613 nan 8.360 nan 0.000 0.491 227 G N 1.357 110.403 108.800 0.409 0.000 2.559 227 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 227 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 227 G C 1.541 176.737 174.900 0.494 0.000 1.126 227 G CA 1.074 46.469 45.100 0.492 0.000 0.778 227 G HN 0.364 nan 8.290 nan 0.000 0.543 228 V N -3.356 116.699 119.914 0.235 0.000 3.578 228 V HA 0.684 4.804 4.120 0.001 0.000 0.290 228 V C 1.243 177.152 176.094 -0.309 0.000 1.376 228 V CA 0.335 62.676 62.300 0.068 0.000 1.083 228 V CB 0.183 32.007 31.823 0.002 0.000 0.911 228 V HN 0.272 nan 8.190 nan 0.000 0.433 229 A N 3.012 125.611 122.820 -0.369 0.000 3.004 229 A HA 0.692 5.012 4.320 0.001 0.000 0.286 229 A C 0.133 177.265 177.584 -0.754 0.000 1.632 229 A CA 0.195 51.681 52.037 -0.919 0.000 1.339 229 A CB -1.352 17.370 19.000 -0.464 0.000 1.136 229 A HN 0.990 nan 8.150 nan 0.000 0.577 230 N N -1.656 116.606 118.700 -0.730 0.000 2.823 230 N HA 0.274 5.015 4.740 0.001 0.000 0.251 230 N C 0.103 175.662 175.510 0.081 0.000 1.392 230 N CA -0.571 52.399 53.050 -0.134 0.000 0.864 230 N CB 0.604 39.034 38.487 -0.095 0.000 1.481 230 N HN -0.133 nan 8.380 nan 0.000 0.508 231 V N 0.196 120.229 119.914 0.198 0.000 2.469 231 V HA -0.224 3.896 4.120 0.001 0.000 0.251 231 V C 1.945 178.080 176.094 0.070 0.000 1.064 231 V CA 2.311 64.726 62.300 0.193 0.000 1.066 231 V CB -0.967 30.931 31.823 0.125 0.000 0.667 231 V HN 0.786 nan 8.190 nan 0.000 0.461 232 S N -0.225 115.424 115.700 -0.085 0.000 2.399 232 S HA -0.097 4.373 4.470 0.001 0.000 0.231 232 S C 1.917 176.500 174.600 -0.029 0.000 1.022 232 S CA 1.095 59.232 58.200 -0.105 0.000 0.983 232 S CB -0.314 62.717 63.200 -0.283 0.000 0.803 232 S HN 0.476 nan 8.310 nan 0.000 0.480 233 L N 1.718 122.897 121.223 -0.072 0.000 2.012 233 L HA -0.095 4.246 4.340 0.001 0.000 0.210 233 L C 2.030 178.937 176.870 0.061 0.000 1.073 233 L CA 1.809 56.639 54.840 -0.016 0.000 0.748 233 L CB -1.373 40.584 42.059 -0.171 0.000 0.891 233 L HN 0.247 nan 8.230 nan 0.000 0.431 234 S N 0.215 116.020 115.700 0.174 0.000 2.382 234 S HA -0.166 4.304 4.470 0.001 0.000 0.228 234 S C 1.606 176.271 174.600 0.109 0.000 1.027 234 S CA 1.543 59.870 58.200 0.212 0.000 0.991 234 S CB -0.467 62.909 63.200 0.294 0.000 0.823 234 S HN 0.571 nan 8.310 nan 0.000 0.469 235 N N 0.896 119.645 118.700 0.083 0.000 2.120 235 N HA -0.039 4.701 4.740 0.001 0.000 0.188 235 N C 1.623 177.159 175.510 0.043 0.000 1.024 235 N CA 1.324 54.407 53.050 0.054 0.000 0.852 235 N CB -0.224 38.288 38.487 0.042 0.000 1.003 235 N HN 0.351 nan 8.380 nan 0.000 0.424 236 I N 0.563 121.159 120.570 0.043 0.000 2.277 236 I HA -0.103 4.067 4.170 0.001 0.000 0.243 236 I C 2.272 178.397 176.117 0.012 0.000 1.094 236 I CA 0.694 62.011 61.300 0.028 0.000 1.393 236 I CB -0.147 37.872 38.000 0.032 0.000 1.078 236 I HN 0.107 nan 8.210 nan 0.000 0.417 237 A N 0.306 123.131 122.820 0.008 0.000 2.132 237 A HA 0.337 4.658 4.320 0.001 0.000 0.213 237 A C 1.753 179.346 177.584 0.014 0.000 1.154 237 A CA 0.829 52.859 52.037 -0.011 0.000 0.753 237 A CB -0.784 18.190 19.000 -0.044 0.000 0.826 237 A HN 0.499 nan 8.150 nan 0.000 0.469 238 G N 0.156 108.980 108.800 0.040 0.000 2.634 238 G HA2 -0.434 3.527 3.960 0.001 0.000 0.309 238 G HA3 -0.434 3.527 3.960 0.001 0.000 0.309 238 G C 0.643 175.573 174.900 0.051 0.000 1.265 238 G CA 0.940 46.067 45.100 0.045 0.000 0.998 238 G HN 0.435 nan 8.290 nan 0.000 0.551 239 E N 0.387 120.609 120.200 0.038 0.000 2.130 239 E HA -0.008 4.343 4.350 0.001 0.000 0.196 239 E C 2.734 179.359 176.600 0.042 0.000 0.998 239 E CA 1.588 58.012 56.400 0.040 0.000 0.806 239 E CB -0.573 29.145 29.700 0.031 0.000 0.738 239 E HN 0.371 nan 8.360 nan 0.000 0.459 240 S N 0.042 115.756 115.700 0.024 0.000 2.528 240 S HA -0.080 4.390 4.470 0.001 0.000 0.244 240 S C 1.754 176.358 174.600 0.007 0.000 0.982 240 S CA 0.762 58.964 58.200 0.005 0.000 0.953 240 S CB -0.197 62.982 63.200 -0.035 0.000 0.754 240 S HN 0.448 nan 8.310 nan 0.000 0.529 241 A N 0.711 123.562 122.820 0.052 0.000 2.081 241 A HA 0.125 4.445 4.320 0.001 0.000 0.214 241 A C 0.954 178.627 177.584 0.150 0.000 1.158 241 A CA 0.170 52.273 52.037 0.111 0.000 0.724 241 A CB 0.040 19.168 19.000 0.214 0.000 0.826 241 A HN 0.278 nan 8.150 nan 0.000 0.463 242 E N -0.425 119.842 120.200 0.112 0.000 2.414 242 E HA 0.304 4.654 4.350 0.001 0.000 0.263 242 E C 1.079 177.735 176.600 0.092 0.000 1.000 242 E CA 1.113 57.574 56.400 0.102 0.000 0.914 242 E CB 0.523 30.288 29.700 0.108 0.000 0.948 242 E HN 0.653 nan 8.360 nan 0.000 0.444 243 G N 2.707 111.550 108.800 0.071 0.000 2.195 243 G HA2 -0.287 3.673 3.960 0.001 0.000 0.246 243 G HA3 -0.287 3.673 3.960 0.001 0.000 0.246 243 G C 0.140 175.100 174.900 0.099 0.000 0.984 243 G CA 0.265 45.416 45.100 0.084 0.000 0.633 243 G HN 0.454 nan 8.290 nan 0.000 0.525 244 L N 1.648 122.938 121.223 0.112 0.000 2.453 244 L HA 0.666 5.007 4.340 0.001 0.000 0.272 244 L C 0.416 177.361 176.870 0.126 0.000 1.182 244 L CA -0.213 54.697 54.840 0.116 0.000 0.858 244 L CB 0.537 42.658 42.059 0.104 0.000 1.120 244 L HN 0.179 nan 8.230 nan 0.000 0.474 245 L N 6.205 127.495 121.223 0.112 0.000 2.307 245 L HA 0.681 5.021 4.340 0.001 0.000 0.282 245 L C -0.418 176.513 176.870 0.101 0.000 1.051 245 L CA -0.739 54.171 54.840 0.117 0.000 0.804 245 L CB 1.656 43.809 42.059 0.157 0.000 1.197 245 L HN 0.641 nan 8.230 nan 0.000 0.431 246 V N -0.715 119.276 119.914 0.128 0.000 3.078 246 V HA 0.775 4.895 4.120 0.001 0.000 0.311 246 V C -0.285 175.923 176.094 0.189 0.000 1.138 246 V CA -0.630 61.743 62.300 0.122 0.000 1.007 246 V CB 1.961 33.831 31.823 0.079 0.000 1.045 246 V HN 0.756 nan 8.190 nan 0.000 0.432 247 T N 0.693 115.358 114.554 0.186 0.000 2.859 247 T HA 0.880 5.231 4.350 0.001 0.000 0.281 247 T C -0.575 174.317 174.700 0.321 0.000 1.005 247 T CA -0.530 61.722 62.100 0.254 0.000 1.025 247 T CB 1.551 70.515 68.868 0.160 0.000 0.977 247 T HN 1.472 nan 8.240 nan 0.000 0.458 248 K N 0.596 121.276 120.400 0.467 0.000 2.658 248 K HA 0.606 4.927 4.320 0.001 0.000 0.293 248 K C -3.569 173.266 176.600 0.392 0.000 1.026 248 K CA -1.940 54.596 56.287 0.416 0.000 0.871 248 K CB 0.369 32.924 32.500 0.091 0.000 1.524 248 K HN 0.261 nan 8.250 nan 0.000 0.400 249 P HA 0.046 nan 4.420 nan 0.000 0.273 249 P C -0.909 176.314 177.300 -0.127 0.000 1.250 249 P CA -0.411 62.732 63.100 0.072 0.000 0.793 249 P CB 0.385 32.268 31.700 0.305 0.000 1.011 250 K N 1.227 121.395 120.400 -0.387 0.000 2.286 250 K HA 0.105 4.426 4.320 0.001 0.000 0.256 250 K C 0.134 176.317 176.600 -0.694 0.000 0.999 250 K CA 0.068 56.084 56.287 -0.452 0.000 0.908 250 K CB -0.169 31.937 32.500 -0.658 0.000 0.981 250 K HN 0.342 nan 8.250 nan 0.000 0.500 251 N N 2.208 120.646 118.700 -0.437 0.000 2.549 251 N HA 0.007 4.748 4.740 0.001 0.000 0.267 251 N C 0.458 175.662 175.510 -0.509 0.000 1.182 251 N CA 0.156 52.969 53.050 -0.395 0.000 1.019 251 N CB -0.209 38.148 38.487 -0.216 0.000 1.380 251 N HN 0.405 nan 8.380 nan 0.000 0.505 252 Y N 0.532 120.553 120.300 -0.464 0.000 2.421 252 Y HA -0.137 4.414 4.550 0.001 0.000 0.292 252 Y C 1.985 177.200 175.900 -1.141 0.000 1.136 252 Y CA 0.684 58.349 58.100 -0.724 0.000 1.255 252 Y CB -0.034 37.984 38.460 -0.737 0.000 0.991 252 Y HN 0.439 nan 8.280 nan 0.000 0.552 253 D N -0.129 119.670 120.400 -1.003 0.000 2.350 253 D HA -0.163 4.478 4.640 0.001 0.000 0.216 253 D C 1.048 177.139 176.300 -0.348 0.000 0.968 253 D CA 0.869 54.432 54.000 -0.728 0.000 0.894 253 D CB -0.358 40.368 40.800 -0.122 0.000 0.909 253 D HN 0.446 nan 8.370 nan 0.000 0.520 254 Q N 0.485 120.104 119.800 -0.301 0.000 2.319 254 Q HA 0.122 4.463 4.340 0.001 0.000 0.202 254 Q C 0.704 176.606 176.000 -0.163 0.000 0.896 254 Q CA -0.175 55.521 55.803 -0.179 0.000 0.942 254 Q CB 1.388 30.045 28.738 -0.135 0.000 1.083 254 Q HN 0.302 nan 8.270 nan 0.000 0.510 255 V N -0.193 119.597 119.914 -0.206 0.000 2.555 255 V HA 0.127 4.248 4.120 0.001 0.000 0.286 255 V C -1.505 174.524 176.094 -0.109 0.000 1.044 255 V CA -1.560 60.657 62.300 -0.138 0.000 1.026 255 V CB 0.847 32.599 31.823 -0.118 0.000 0.981 255 V HN -0.015 nan 8.190 nan 0.000 0.480 256 P HA -0.255 nan 4.420 nan 0.000 0.217 256 P C 1.507 178.784 177.300 -0.037 0.000 1.158 256 P CA 2.662 65.734 63.100 -0.048 0.000 0.887 256 P CB -0.024 31.655 31.700 -0.035 0.000 0.792 257 A N -0.473 122.325 122.820 -0.035 0.000 2.131 257 A HA -0.161 4.160 4.320 0.001 0.000 0.220 257 A C 1.903 179.477 177.584 -0.017 0.000 1.158 257 A CA 1.474 53.499 52.037 -0.020 0.000 0.665 257 A CB -1.052 17.940 19.000 -0.015 0.000 0.795 257 A HN 0.181 nan 8.150 nan 0.000 0.460 258 N N -0.562 118.111 118.700 -0.044 0.000 2.336 258 N HA -0.006 4.735 4.740 0.001 0.000 0.189 258 N C 1.359 176.892 175.510 0.038 0.000 1.113 258 N CA 0.331 53.370 53.050 -0.018 0.000 0.858 258 N CB 0.049 38.438 38.487 -0.163 0.000 0.970 258 N HN 0.595 nan 8.380 nan 0.000 0.471 259 K N 1.710 122.117 120.400 0.012 0.000 2.103 259 K HA -0.096 4.225 4.320 0.001 0.000 0.207 259 K C -1.056 175.579 176.600 0.059 0.000 1.048 259 K CA 1.261 57.567 56.287 0.033 0.000 0.930 259 K CB -0.601 31.905 32.500 0.011 0.000 0.716 259 K HN 0.059 nan 8.250 nan 0.000 0.444 260 P HA -0.109 nan 4.420 nan 0.000 0.218 260 P C 1.318 178.662 177.300 0.072 0.000 1.149 260 P CA 1.196 64.328 63.100 0.053 0.000 0.817 260 P CB 0.006 31.733 31.700 0.045 0.000 0.785 261 I N -1.490 119.137 120.570 0.095 0.000 2.286 261 I HA -0.167 4.003 4.170 0.001 0.000 0.245 261 I C 2.219 178.419 176.117 0.139 0.000 1.104 261 I CA 1.059 62.419 61.300 0.100 0.000 1.397 261 I CB -0.791 37.245 38.000 0.061 0.000 1.072 261 I HN -0.197 nan 8.210 nan 0.000 0.417 262 V N 1.091 121.142 119.914 0.228 0.000 2.287 262 V HA -0.319 3.802 4.120 0.001 0.000 0.248 262 V C 2.124 178.287 176.094 0.115 0.000 1.053 262 V CA 2.119 64.549 62.300 0.217 0.000 1.027 262 V CB -0.681 31.259 31.823 0.196 0.000 0.646 262 V HN 0.408 nan 8.190 nan 0.000 0.447 263 D N 0.328 120.779 120.400 0.085 0.000 2.123 263 D HA -0.142 4.498 4.640 0.001 0.000 0.196 263 D C 2.232 178.561 176.300 0.050 0.000 0.992 263 D CA 1.703 55.737 54.000 0.057 0.000 0.833 263 D CB -0.426 40.401 40.800 0.045 0.000 0.954 263 D HN 0.450 nan 8.370 nan 0.000 0.455 264 A N 0.706 123.557 122.820 0.052 0.000 1.908 264 A HA -0.155 4.166 4.320 0.001 0.000 0.218 264 A C 2.397 180.001 177.584 0.033 0.000 1.181 264 A CA 1.036 53.097 52.037 0.040 0.000 0.627 264 A CB -0.725 18.302 19.000 0.045 0.000 0.818 264 A HN 0.208 nan 8.150 nan 0.000 0.445 265 I N -0.782 119.810 120.570 0.037 0.000 2.252 265 I HA -0.237 3.934 4.170 0.001 0.000 0.245 265 I C 2.415 178.553 176.117 0.035 0.000 1.102 265 I CA 1.482 62.797 61.300 0.025 0.000 1.385 265 I CB -0.243 37.764 38.000 0.012 0.000 1.064 265 I HN 0.264 nan 8.210 nan 0.000 0.414 266 K N 0.925 121.353 120.400 0.046 0.000 2.147 266 K HA -0.101 4.220 4.320 0.001 0.000 0.205 266 K C 2.197 178.816 176.600 0.032 0.000 1.049 266 K CA 1.332 57.644 56.287 0.042 0.000 0.936 266 K CB -0.233 32.294 32.500 0.045 0.000 0.722 266 K HN 0.296 nan 8.250 nan 0.000 0.446 267 A N 1.604 124.442 122.820 0.030 0.000 2.019 267 A HA -0.154 4.167 4.320 0.001 0.000 0.219 267 A C 1.540 179.137 177.584 0.021 0.000 1.164 267 A CA 1.338 53.389 52.037 0.024 0.000 0.644 267 A CB -0.142 18.871 19.000 0.023 0.000 0.805 267 A HN 0.175 nan 8.150 nan 0.000 0.449 268 K N -0.783 119.630 120.400 0.022 0.000 2.417 268 K HA 0.054 4.374 4.320 0.001 0.000 0.196 268 K C -0.316 176.299 176.600 0.024 0.000 1.023 268 K CA -0.127 56.173 56.287 0.021 0.000 1.122 268 K CB 0.357 32.868 32.500 0.019 0.000 0.850 268 K HN 0.119 nan 8.250 nan 0.000 0.521 269 K N 0.824 121.239 120.400 0.026 0.000 3.117 269 K HA -0.193 4.128 4.320 0.001 0.000 0.269 269 K C -0.534 176.085 176.600 0.032 0.000 1.098 269 K CA 0.981 57.285 56.287 0.027 0.000 0.785 269 K CB -2.125 30.389 32.500 0.024 0.000 1.242 269 K HN 0.453 nan 8.250 nan 0.000 0.491 270 Q N -0.198 119.622 119.800 0.035 0.000 2.240 270 Q HA 0.403 4.743 4.340 0.001 0.000 0.260 270 Q C -0.477 175.550 176.000 0.046 0.000 1.018 270 Q CA -0.955 54.871 55.803 0.040 0.000 0.898 270 Q CB 1.482 30.242 28.738 0.035 0.000 1.301 270 Q HN 0.092 nan 8.270 nan 0.000 0.469 271 D N 1.171 121.603 120.400 0.054 0.000 2.329 271 D HA 0.195 4.836 4.640 0.001 0.000 0.232 271 D C -1.965 174.384 176.300 0.081 0.000 1.088 271 D CA -2.091 51.951 54.000 0.069 0.000 0.835 271 D CB 1.333 42.177 40.800 0.074 0.000 1.078 271 D HN 0.211 nan 8.370 nan 0.000 0.495 272 P HA 0.043 nan 4.420 nan 0.000 0.262 272 P C 0.670 178.182 177.300 0.353 0.000 1.304 272 P CA 0.065 63.271 63.100 0.175 0.000 0.859 272 P CB 0.278 32.113 31.700 0.225 0.000 1.310 273 S N -1.195 114.650 115.700 0.242 0.000 2.470 273 S HA 0.110 4.580 4.470 0.001 0.000 0.225 273 S C 1.373 176.123 174.600 0.250 0.000 1.006 273 S CA 0.119 58.462 58.200 0.239 0.000 0.934 273 S CB -1.156 62.122 63.200 0.130 0.000 0.778 273 S HN 0.175 nan 8.310 nan 0.000 0.517 274 G N 0.511 109.437 108.800 0.210 0.000 2.398 274 G HA2 0.505 4.465 3.960 0.001 0.000 0.246 274 G HA3 0.505 4.465 3.960 0.001 0.000 0.246 274 G C 1.023 176.020 174.900 0.161 0.000 1.289 274 G CA -0.175 45.007 45.100 0.136 0.000 0.869 274 G HN 0.457 nan 8.290 nan 0.000 0.543 275 A N 2.456 125.251 122.820 -0.043 0.000 1.948 275 A HA -0.067 4.253 4.320 0.001 0.000 0.220 275 A C 1.853 179.468 177.584 0.052 0.000 1.177 275 A CA 1.414 53.446 52.037 -0.008 0.000 0.636 275 A CB -0.420 18.396 19.000 -0.306 0.000 0.815 275 A HN 0.610 nan 8.150 nan 0.000 0.449 276 F N -0.458 119.619 119.950 0.212 0.000 2.604 276 F HA -0.008 4.520 4.527 0.001 0.000 0.298 276 F C 2.168 178.004 175.800 0.060 0.000 1.131 276 F CA 0.088 58.168 58.000 0.133 0.000 1.457 276 F CB -0.995 38.063 39.000 0.095 0.000 1.095 276 F HN 0.014 nan 8.300 nan 0.000 0.574 277 V N -1.097 118.873 119.914 0.094 0.000 2.295 277 V HA -0.278 3.842 4.120 0.001 0.000 0.246 277 V C 2.000 177.883 176.094 -0.353 0.000 1.049 277 V CA 1.817 63.992 62.300 -0.210 0.000 1.024 277 V CB -0.748 30.785 31.823 -0.483 0.000 0.648 277 V HN 0.385 nan 8.190 nan 0.000 0.447 278 W N 0.421 121.803 121.300 0.136 0.000 2.453 278 W HA -0.089 4.572 4.660 0.000 0.000 0.289 278 W C 2.793 179.342 176.519 0.049 0.000 1.215 278 W CA 1.511 58.892 57.345 0.061 0.000 1.297 278 W CB -1.292 28.172 29.460 0.007 0.000 1.113 278 W HN 0.330 nan 8.180 nan 0.000 0.551 279 T N -3.473 111.243 114.554 0.271 0.000 2.915 279 T HA -0.125 4.226 4.350 0.001 0.000 0.269 279 T C 1.520 176.329 174.700 0.181 0.000 1.071 279 T CA 1.815 64.046 62.100 0.218 0.000 1.132 279 T CB -0.843 68.205 68.868 0.301 0.000 0.878 279 T HN -0.007 nan 8.240 nan 0.000 0.479 280 T N 0.511 115.164 114.554 0.165 0.000 2.851 280 T HA 0.049 4.399 4.350 0.001 0.000 0.262 280 T C 1.444 176.186 174.700 0.071 0.000 1.043 280 T CA 0.880 63.038 62.100 0.097 0.000 1.140 280 T CB -0.540 68.367 68.868 0.066 0.000 0.872 280 T HN 0.436 nan 8.240 nan 0.000 0.446 281 Y N 2.302 122.568 120.300 -0.057 0.000 2.128 281 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 281 Y C 2.558 178.458 175.900 0.000 0.000 1.154 281 Y CA 0.921 58.978 58.100 -0.072 0.000 1.149 281 Y CB -0.773 37.599 38.460 -0.147 0.000 0.976 281 Y HN 0.186 nan 8.280 nan 0.000 0.505 282 A N 0.068 123.068 122.820 0.300 0.000 1.972 282 A HA -0.103 4.218 4.320 0.001 0.000 0.219 282 A C 2.419 180.112 177.584 0.181 0.000 1.169 282 A CA 1.775 53.950 52.037 0.230 0.000 0.635 282 A CB -1.398 17.689 19.000 0.145 0.000 0.810 282 A HN 0.563 nan 8.150 nan 0.000 0.446 283 A N -0.577 122.328 122.820 0.141 0.000 1.933 283 A HA -0.010 4.311 4.320 0.001 0.000 0.218 283 A C 1.998 179.607 177.584 0.041 0.000 1.175 283 A CA 1.508 53.613 52.037 0.112 0.000 0.628 283 A CB -0.404 18.647 19.000 0.085 0.000 0.814 283 A HN 0.382 nan 8.150 nan 0.000 0.444 284 L N -0.226 120.985 121.223 -0.020 0.000 2.093 284 L HA -0.148 4.192 4.340 0.001 0.000 0.208 284 L C 2.579 179.410 176.870 -0.066 0.000 1.085 284 L CA 1.762 56.545 54.840 -0.095 0.000 0.755 284 L CB -1.532 40.399 42.059 -0.213 0.000 0.904 284 L HN 0.546 nan 8.230 nan 0.000 0.435 285 Q N -1.229 118.572 119.800 0.001 0.000 2.167 285 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 285 Q C 2.311 178.362 176.000 0.084 0.000 0.970 285 Q CA 1.601 57.439 55.803 0.059 0.000 0.855 285 Q CB 0.028 28.862 28.738 0.159 0.000 0.911 285 Q HN 0.420 nan 8.270 nan 0.000 0.438 286 S N 1.052 116.824 115.700 0.121 0.000 2.368 286 S HA -0.121 4.350 4.470 0.001 0.000 0.224 286 S C 1.820 176.425 174.600 0.008 0.000 1.029 286 S CA 0.799 59.084 58.200 0.141 0.000 0.988 286 S CB -0.226 63.102 63.200 0.212 0.000 0.838 286 S HN 0.238 nan 8.310 nan 0.000 0.462 287 L N 2.160 123.355 121.223 -0.046 0.000 2.046 287 L HA -0.117 4.223 4.340 0.001 0.000 0.208 287 L C 2.467 179.245 176.870 -0.152 0.000 1.077 287 L CA 1.889 56.650 54.840 -0.132 0.000 0.747 287 L CB -0.885 41.081 42.059 -0.154 0.000 0.896 287 L HN 0.355 nan 8.230 nan 0.000 0.432 288 Q N -0.572 119.164 119.800 -0.107 0.000 2.061 288 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 288 Q C 2.111 178.058 176.000 -0.089 0.000 0.984 288 Q CA 2.255 57.996 55.803 -0.104 0.000 0.846 288 Q CB -0.311 28.388 28.738 -0.065 0.000 0.902 288 Q HN 0.625 nan 8.270 nan 0.000 0.421 289 A N 0.514 123.320 122.820 -0.023 0.000 1.908 289 A HA -0.131 4.189 4.320 0.001 0.000 0.218 289 A C 2.290 179.794 177.584 -0.134 0.000 1.181 289 A CA 1.754 53.794 52.037 0.005 0.000 0.627 289 A CB -1.345 17.756 19.000 0.168 0.000 0.818 289 A HN 0.641 nan 8.150 nan 0.000 0.445 290 G N -0.312 108.419 108.800 -0.114 0.000 2.402 290 G HA2 -0.131 3.830 3.960 0.001 0.000 0.216 290 G HA3 -0.131 3.830 3.960 0.001 0.000 0.216 290 G C 1.512 176.246 174.900 -0.277 0.000 1.162 290 G CA 0.958 45.932 45.100 -0.211 0.000 0.777 290 G HN 0.436 nan 8.290 nan 0.000 0.539 291 L N 0.585 121.656 121.223 -0.252 0.000 2.191 291 L HA -0.032 4.309 4.340 0.001 0.000 0.212 291 L C 2.476 179.226 176.870 -0.200 0.000 1.103 291 L CA 0.425 55.116 54.840 -0.249 0.000 0.769 291 L CB -0.295 41.594 42.059 -0.284 0.000 0.908 291 L HN 0.170 nan 8.230 nan 0.000 0.438 292 N N -0.477 118.101 118.700 -0.203 0.000 2.453 292 N HA -0.141 4.600 4.740 0.001 0.000 0.183 292 N C 1.700 177.086 175.510 -0.207 0.000 1.041 292 N CA 0.885 53.833 53.050 -0.171 0.000 0.900 292 N CB 0.182 38.583 38.487 -0.143 0.000 0.961 292 N HN 0.469 nan 8.380 nan 0.000 0.443 293 Q N -0.690 118.925 119.800 -0.309 0.000 2.304 293 Q HA 0.176 4.517 4.340 0.001 0.000 0.204 293 Q C 0.510 176.397 176.000 -0.188 0.000 0.936 293 Q CA 0.322 55.935 55.803 -0.316 0.000 0.878 293 Q CB 0.670 29.033 28.738 -0.625 0.000 0.983 293 Q HN 0.047 nan 8.270 nan 0.000 0.516 294 S N 0.112 115.711 115.700 -0.167 0.000 2.567 294 S HA 0.214 4.685 4.470 0.001 0.000 0.270 294 S C -1.290 173.272 174.600 -0.063 0.000 1.152 294 S CA -0.351 57.797 58.200 -0.087 0.000 0.835 294 S CB 1.181 64.347 63.200 -0.058 0.000 1.115 294 S HN 0.195 nan 8.310 nan 0.000 0.459 295 D N 0.713 121.111 120.400 -0.003 0.000 2.369 295 D HA 0.159 4.799 4.640 0.001 0.000 0.211 295 D C 0.006 176.402 176.300 0.160 0.000 1.077 295 D CA -0.030 54.015 54.000 0.076 0.000 0.842 295 D CB -0.022 40.830 40.800 0.087 0.000 0.947 295 D HN 0.367 nan 8.370 nan 0.000 0.509 296 D N 0.959 121.407 120.400 0.080 0.000 2.317 296 D HA 0.138 4.778 4.640 0.001 0.000 0.252 296 D C -1.584 174.766 176.300 0.084 0.000 1.174 296 D CA -2.202 51.837 54.000 0.066 0.000 0.866 296 D CB 2.041 42.856 40.800 0.026 0.000 1.127 296 D HN -0.180 nan 8.370 nan 0.000 0.467 297 P HA -0.203 nan 4.420 nan 0.000 0.215 297 P C 0.974 178.294 177.300 0.032 0.000 1.163 297 P CA 2.214 65.362 63.100 0.079 0.000 0.894 297 P CB 0.164 31.868 31.700 0.008 0.000 0.791 298 A N -0.377 122.452 122.820 0.014 0.000 1.933 298 A HA -0.225 4.095 4.320 0.001 0.000 0.218 298 A C 2.183 179.778 177.584 0.018 0.000 1.175 298 A CA 1.622 53.664 52.037 0.008 0.000 0.628 298 A CB -1.065 17.937 19.000 0.003 0.000 0.814 298 A HN 0.096 nan 8.150 nan 0.000 0.444 299 E N -0.092 120.122 120.200 0.024 0.000 2.106 299 E HA -0.100 4.250 4.350 0.001 0.000 0.192 299 E C 1.956 178.585 176.600 0.050 0.000 0.984 299 E CA 0.870 57.291 56.400 0.034 0.000 0.806 299 E CB -0.367 29.346 29.700 0.022 0.000 0.750 299 E HN 0.745 nan 8.360 nan 0.000 0.458 300 I N 1.019 121.606 120.570 0.028 0.000 2.202 300 I HA -0.248 3.922 4.170 0.001 0.000 0.242 300 I C 2.479 178.608 176.117 0.021 0.000 1.091 300 I CA 1.082 62.394 61.300 0.019 0.000 1.368 300 I CB -0.362 37.624 38.000 -0.023 0.000 1.058 300 I HN -0.009 nan 8.210 nan 0.000 0.410 301 A N 0.790 123.600 122.820 -0.017 0.000 1.908 301 A HA -0.245 4.075 4.320 0.001 0.000 0.218 301 A C 2.338 179.898 177.584 -0.039 0.000 1.181 301 A CA 1.751 53.749 52.037 -0.065 0.000 0.627 301 A CB -0.494 18.480 19.000 -0.045 0.000 0.818 301 A HN 0.321 nan 8.150 nan 0.000 0.445 302 K N -1.879 118.529 120.400 0.013 0.000 2.057 302 K HA -0.165 4.155 4.320 0.001 0.000 0.207 302 K C 2.004 178.624 176.600 0.034 0.000 1.049 302 K CA 1.720 58.022 56.287 0.026 0.000 0.931 302 K CB -0.386 32.140 32.500 0.043 0.000 0.714 302 K HN 0.656 nan 8.250 nan 0.000 0.440 303 Y N 1.725 122.004 120.300 -0.035 0.000 2.181 303 Y HA -0.179 4.372 4.550 0.001 0.000 0.288 303 Y C 1.794 177.682 175.900 -0.021 0.000 1.146 303 Y CA 1.326 59.413 58.100 -0.022 0.000 1.164 303 Y CB -0.160 38.282 38.460 -0.031 0.000 0.982 303 Y HN -0.061 nan 8.280 nan 0.000 0.515 304 L N 0.051 121.226 121.223 -0.079 0.000 2.201 304 L HA -0.177 4.163 4.340 0.001 0.000 0.212 304 L C 2.183 179.002 176.870 -0.086 0.000 1.105 304 L CA 1.399 56.113 54.840 -0.211 0.000 0.775 304 L CB -0.407 41.338 42.059 -0.524 0.000 0.913 304 L HN 0.157 nan 8.230 nan 0.000 0.440 305 K N -0.101 120.259 120.400 -0.067 0.000 2.296 305 K HA 0.022 4.342 4.320 0.001 0.000 0.200 305 K C 1.838 178.459 176.600 0.035 0.000 1.048 305 K CA 0.907 57.224 56.287 0.051 0.000 0.966 305 K CB 0.049 32.566 32.500 0.029 0.000 0.754 305 K HN 0.233 nan 8.250 nan 0.000 0.466 306 A N 0.783 123.565 122.820 -0.063 0.000 2.267 306 A HA 0.133 4.453 4.320 0.001 0.000 0.213 306 A C -0.312 177.191 177.584 -0.135 0.000 1.192 306 A CA 0.051 52.039 52.037 -0.082 0.000 0.851 306 A CB 0.090 19.038 19.000 -0.086 0.000 0.881 306 A HN 0.192 nan 8.150 nan 0.000 0.494 307 N N -1.180 117.399 118.700 -0.201 0.000 2.264 307 N HA 0.432 5.172 4.740 0.001 0.000 0.288 307 N C -1.023 174.480 175.510 -0.012 0.000 1.094 307 N CA -0.365 52.568 53.050 -0.195 0.000 0.817 307 N CB 1.810 39.993 38.487 -0.507 0.000 1.604 307 N HN -0.013 nan 8.380 nan 0.000 0.473 308 S N 0.278 115.997 115.700 0.032 0.000 2.603 308 S HA 0.517 4.987 4.470 0.001 0.000 0.268 308 S C -0.371 174.314 174.600 0.143 0.000 1.317 308 S CA -0.584 57.667 58.200 0.085 0.000 1.012 308 S CB 0.742 63.954 63.200 0.020 0.000 0.926 308 S HN 0.269 nan 8.310 nan 0.000 0.539 309 V N 2.266 122.291 119.914 0.184 0.000 2.531 309 V HA 0.300 4.420 4.120 0.001 0.000 0.301 309 V C -0.449 175.715 176.094 0.116 0.000 1.034 309 V CA -0.898 61.527 62.300 0.207 0.000 0.865 309 V CB 1.969 34.004 31.823 0.353 0.000 0.995 309 V HN 0.774 nan 8.190 nan 0.000 0.424 310 D N 3.442 123.901 120.400 0.098 0.000 2.308 310 D HA 0.578 5.219 4.640 0.001 0.000 0.251 310 D C 0.222 176.574 176.300 0.086 0.000 1.127 310 D CA 0.384 54.424 54.000 0.066 0.000 0.876 310 D CB 1.549 42.383 40.800 0.057 0.000 1.176 310 D HN 0.834 nan 8.370 nan 0.000 0.446 311 T N -1.240 113.354 114.554 0.066 0.000 2.696 311 T HA 0.275 4.625 4.350 0.001 0.000 0.291 311 T C 1.291 176.021 174.700 0.050 0.000 1.095 311 T CA -0.159 61.996 62.100 0.091 0.000 1.026 311 T CB 0.423 69.355 68.868 0.105 0.000 1.390 311 T HN 0.100 nan 8.240 nan 0.000 0.513 312 V N -1.213 118.735 119.914 0.057 0.000 3.026 312 V HA 0.110 4.230 4.120 0.001 0.000 0.265 312 V C 1.809 177.862 176.094 -0.068 0.000 1.121 312 V CA 1.340 63.648 62.300 0.013 0.000 1.142 312 V CB -1.382 30.475 31.823 0.057 0.000 0.730 312 V HN 0.770 nan 8.190 nan 0.000 0.503 313 M N 0.808 120.320 119.600 -0.147 0.000 2.431 313 M HA 0.528 5.008 4.480 0.001 0.000 0.237 313 M C 1.044 177.315 176.300 -0.048 0.000 1.130 313 M CA 0.749 55.847 55.300 -0.335 0.000 1.002 313 M CB 0.330 32.658 32.600 -0.453 0.000 1.524 313 M HN 0.665 nan 8.290 nan 0.000 0.482 314 G N 1.157 109.948 108.800 -0.015 0.000 2.685 314 G HA2 -0.131 3.829 3.960 0.001 0.000 0.387 314 G HA3 -0.131 3.829 3.960 0.001 0.000 0.387 314 G C -3.188 171.703 174.900 -0.016 0.000 1.324 314 G CA -1.396 43.706 45.100 0.002 0.000 0.878 314 G HN 0.078 nan 8.290 nan 0.000 0.527 315 P HA 0.436 nan 4.420 nan 0.000 0.271 315 P C -0.004 177.234 177.300 -0.104 0.000 1.226 315 P CA 0.014 63.092 63.100 -0.037 0.000 0.765 315 P CB 0.466 32.151 31.700 -0.026 0.000 0.835 316 L N 3.578 124.696 121.223 -0.176 0.000 2.317 316 L HA 0.549 4.890 4.340 0.001 0.000 0.281 316 L C 0.274 176.812 176.870 -0.553 0.000 1.024 316 L CA -0.223 54.349 54.840 -0.446 0.000 0.810 316 L CB 1.696 43.359 42.059 -0.661 0.000 1.240 316 L HN 0.264 nan 8.230 nan 0.000 0.427 317 T N 0.966 115.167 114.554 -0.588 0.000 2.881 317 T HA 0.449 4.799 4.350 0.001 0.000 0.290 317 T C -0.976 173.504 174.700 -0.367 0.000 1.000 317 T CA -0.544 61.370 62.100 -0.310 0.000 0.978 317 T CB 1.327 70.123 68.868 -0.121 0.000 0.997 317 T HN 0.343 nan 8.240 nan 0.000 0.443 318 W N 2.581 123.888 121.300 0.011 0.000 2.578 318 W HA 0.377 5.037 4.660 0.000 0.000 0.346 318 W C 0.149 176.676 176.519 0.014 0.000 1.075 318 W CA -0.714 56.641 57.345 0.017 0.000 1.233 318 W CB 1.518 30.987 29.460 0.015 0.000 1.358 318 W HN 0.723 nan 8.180 nan 0.000 0.574 319 D N -0.346 120.195 120.400 0.236 0.000 2.506 319 D HA 0.017 4.658 4.640 0.001 0.000 0.272 319 D C 1.121 177.508 176.300 0.146 0.000 1.214 319 D CA -0.124 53.964 54.000 0.147 0.000 1.067 319 D CB 0.320 41.181 40.800 0.101 0.000 1.117 319 D HN 0.321 nan 8.370 nan 0.000 0.578 320 E N 0.021 120.279 120.200 0.097 0.000 2.268 320 E HA -0.205 4.146 4.350 0.001 0.000 0.195 320 E C 1.113 177.760 176.600 0.078 0.000 0.995 320 E CA 1.004 57.451 56.400 0.078 0.000 0.836 320 E CB -0.699 29.035 29.700 0.057 0.000 0.763 320 E HN 0.783 nan 8.360 nan 0.000 0.491 321 K N -0.190 120.262 120.400 0.087 0.000 2.374 321 K HA 0.331 4.651 4.320 0.001 0.000 0.196 321 K C 0.975 177.635 176.600 0.101 0.000 1.023 321 K CA 0.455 56.790 56.287 0.081 0.000 1.103 321 K CB 0.331 32.868 32.500 0.062 0.000 0.848 321 K HN 0.098 nan 8.250 nan 0.000 0.528 322 G N 1.103 109.986 108.800 0.137 0.000 2.141 322 G HA2 -0.171 3.790 3.960 0.001 0.000 0.231 322 G HA3 -0.171 3.790 3.960 0.001 0.000 0.231 322 G C -0.837 174.253 174.900 0.316 0.000 0.984 322 G CA -0.111 45.089 45.100 0.167 0.000 0.660 322 G HN 0.415 nan 8.290 nan 0.000 0.525 323 D N 0.013 120.578 120.400 0.274 0.000 2.217 323 D HA 0.514 5.155 4.640 0.001 0.000 0.248 323 D C 0.974 177.368 176.300 0.157 0.000 1.008 323 D CA -0.459 53.670 54.000 0.215 0.000 0.914 323 D CB 1.384 42.255 40.800 0.118 0.000 1.182 323 D HN 0.166 nan 8.370 nan 0.000 0.451 324 L N 1.676 122.899 121.223 -0.000 0.000 2.410 324 L HA 0.112 4.452 4.340 0.001 0.000 0.273 324 L C 0.914 177.753 176.870 -0.051 0.000 1.152 324 L CA 0.135 54.863 54.840 -0.186 0.000 0.855 324 L CB 0.311 42.259 42.059 -0.186 0.000 1.129 324 L HN 0.035 nan 8.230 nan 0.000 0.463 325 K N 2.118 122.470 120.400 -0.081 0.000 2.205 325 K HA 0.347 4.667 4.320 0.001 0.000 0.279 325 K C 0.842 177.447 176.600 0.007 0.000 1.027 325 K CA 0.134 56.415 56.287 -0.010 0.000 0.932 325 K CB 1.275 33.766 32.500 -0.016 0.000 1.032 325 K HN 0.848 nan 8.250 nan 0.000 0.466 326 G N 2.633 111.460 108.800 0.045 0.000 2.160 326 G HA2 -0.297 3.664 3.960 0.001 0.000 0.251 326 G HA3 -0.297 3.664 3.960 0.001 0.000 0.251 326 G C -0.221 174.714 174.900 0.058 0.000 1.008 326 G CA -0.031 45.093 45.100 0.039 0.000 0.724 326 G HN 0.586 nan 8.290 nan 0.000 0.514 327 F N 1.448 121.367 119.950 -0.050 0.000 2.399 327 F HA 0.598 5.126 4.527 0.001 0.000 0.342 327 F C 0.487 176.246 175.800 -0.067 0.000 1.106 327 F CA -0.427 57.525 58.000 -0.080 0.000 1.196 327 F CB 0.762 39.692 39.000 -0.116 0.000 1.163 327 F HN 0.239 nan 8.300 nan 0.000 0.547 328 E N 5.255 125.062 120.200 -0.655 0.000 2.272 328 E HA 0.287 4.638 4.350 0.001 0.000 0.269 328 E C -1.563 174.775 176.600 -0.437 0.000 0.877 328 E CA -0.772 55.448 56.400 -0.300 0.000 0.755 328 E CB 2.016 31.617 29.700 -0.165 0.000 1.192 328 E HN 0.407 nan 8.360 nan 0.000 0.422 329 F N 0.937 120.910 119.950 0.038 0.000 2.404 329 F HA 0.476 5.004 4.527 0.001 0.000 0.339 329 F C 1.080 176.927 175.800 0.078 0.000 1.105 329 F CA -0.215 57.862 58.000 0.128 0.000 1.087 329 F CB 1.520 40.664 39.000 0.239 0.000 1.143 329 F HN 0.461 nan 8.300 nan 0.000 0.491 330 G N 1.314 110.301 108.800 0.313 0.000 2.491 330 G HA2 0.593 4.553 3.960 0.001 0.000 0.327 330 G HA3 0.593 4.553 3.960 0.001 0.000 0.327 330 G C -1.471 173.502 174.900 0.121 0.000 1.189 330 G CA -0.702 44.458 45.100 0.100 0.000 0.956 330 G HN 0.449 nan 8.290 nan 0.000 0.491 331 V N 0.345 120.128 119.914 -0.218 0.000 2.435 331 V HA 0.640 4.760 4.120 0.001 0.000 0.290 331 V C -0.886 174.972 176.094 -0.394 0.000 1.030 331 V CA -0.314 61.852 62.300 -0.223 0.000 0.881 331 V CB 0.772 32.264 31.823 -0.552 0.000 0.983 331 V HN 0.509 nan 8.190 nan 0.000 0.445 332 F N 1.085 120.992 119.950 -0.072 0.000 2.613 332 F HA 0.515 5.042 4.527 0.001 0.000 0.314 332 F C 0.010 175.807 175.800 -0.004 0.000 1.075 332 F CA -1.048 56.945 58.000 -0.012 0.000 0.945 332 F CB 1.591 40.628 39.000 0.062 0.000 1.310 332 F HN 0.338 nan 8.300 nan 0.000 0.467 333 D N 1.168 121.677 120.400 0.182 0.000 2.249 333 D HA 0.040 4.681 4.640 0.001 0.000 0.246 333 D C -0.951 175.271 176.300 -0.130 0.000 1.114 333 D CA -0.023 53.984 54.000 0.012 0.000 0.854 333 D CB 1.362 42.132 40.800 -0.050 0.000 1.132 333 D HN 0.405 nan 8.370 nan 0.000 0.461 334 W N 3.816 124.950 121.300 -0.276 0.000 2.449 334 W HA 0.183 4.843 4.660 0.001 0.000 0.331 334 W C -0.699 175.552 176.519 -0.447 0.000 1.119 334 W CA -0.268 56.911 57.345 -0.276 0.000 1.240 334 W CB 1.020 30.417 29.460 -0.105 0.000 1.251 334 W HN 0.375 nan 8.180 nan 0.000 0.576 335 H N 2.920 121.590 119.070 -0.666 0.000 2.621 335 H HA 0.302 4.859 4.556 0.001 0.000 0.360 335 H C 0.850 175.978 175.328 -0.333 0.000 1.163 335 H CA 0.047 55.879 56.048 -0.359 0.000 1.194 335 H CB 1.808 31.384 29.762 -0.308 0.000 1.649 335 H HN 0.549 nan 8.280 nan 0.000 0.532 336 A N 2.050 124.888 122.820 0.031 0.000 1.986 336 A HA -0.244 4.076 4.320 0.001 0.000 0.220 336 A C 1.561 179.153 177.584 0.013 0.000 1.171 336 A CA 1.838 53.909 52.037 0.056 0.000 0.640 336 A CB -1.034 18.001 19.000 0.059 0.000 0.811 336 A HN 0.880 nan 8.150 nan 0.000 0.451 337 N N -1.544 117.127 118.700 -0.049 0.000 2.501 337 N HA 0.288 5.029 4.740 0.001 0.000 0.195 337 N C 0.885 176.332 175.510 -0.104 0.000 1.213 337 N CA 0.637 53.650 53.050 -0.063 0.000 0.864 337 N CB -0.122 38.316 38.487 -0.081 0.000 0.999 337 N HN 0.555 nan 8.380 nan 0.000 0.454 338 G N 0.257 108.953 108.800 -0.173 0.000 2.143 338 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 338 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 338 G C 0.116 174.683 174.900 -0.555 0.000 0.991 338 G CA 0.656 45.645 45.100 -0.186 0.000 0.689 338 G HN 0.705 nan 8.290 nan 0.000 0.522 339 T N -2.706 111.405 114.554 -0.738 0.000 2.940 339 T HA 0.924 5.275 4.350 0.001 0.000 0.288 339 T C -0.189 174.083 174.700 -0.714 0.000 1.045 339 T CA 0.142 61.892 62.100 -0.583 0.000 1.018 339 T CB 2.573 71.290 68.868 -0.252 0.000 1.151 339 T HN 1.803 nan 8.240 nan 0.000 0.529 340 A N 1.500 124.126 122.820 -0.324 0.000 2.374 340 A HA 0.805 5.126 4.320 0.001 0.000 0.305 340 A C 0.082 177.769 177.584 0.173 0.000 1.053 340 A CA -0.844 51.142 52.037 -0.085 0.000 0.726 340 A CB 1.263 20.218 19.000 -0.075 0.000 1.229 340 A HN 1.305 nan 8.150 nan 0.000 0.431 341 T N -0.586 114.165 114.554 0.329 0.000 2.887 341 T HA 0.579 4.930 4.350 0.001 0.000 0.288 341 T C -0.791 174.089 174.700 0.300 0.000 1.021 341 T CA -0.781 61.516 62.100 0.328 0.000 1.000 341 T CB 1.149 70.184 68.868 0.279 0.000 1.034 341 T HN 0.441 nan 8.240 nan 0.000 0.467 342 D N 2.060 122.518 120.400 0.097 0.000 2.531 342 D HA 0.388 5.029 4.640 0.001 0.000 0.239 342 D C 0.740 176.970 176.300 -0.117 0.000 1.144 342 D CA 0.395 54.253 54.000 -0.237 0.000 0.869 342 D CB 0.334 41.004 40.800 -0.216 0.000 1.160 342 D HN 0.907 nan 8.370 nan 0.000 0.484 343 A N 3.223 125.935 122.820 -0.180 0.000 2.386 343 A HA 0.307 4.627 4.320 0.001 0.000 0.246 343 A C 0.915 178.521 177.584 0.037 0.000 1.089 343 A CA -0.430 51.585 52.037 -0.037 0.000 0.790 343 A CB 0.404 19.328 19.000 -0.127 0.000 1.042 343 A HN 0.505 nan 8.150 nan 0.000 0.497 344 K N 0.000 120.476 120.400 0.126 0.000 2.780 344 K HA 0.000 4.320 4.320 0.001 0.000 0.191 344 K CA 0.000 56.351 56.287 0.107 0.000 0.838 344 K CB 0.000 32.550 32.500 0.083 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543