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 3i26_1_D DATA FIRST_RESID 16 DATA SEQUENCE TPVTPYYGPG HITFDWCGFG DSRSDcTNPQ SPMSLDIPQQ LcPKFSSKSS DATA SEQUENCE SSMFLSLHWN NHSSFVSYDY FNcGVEKVFY EGVNFSPRKQ YScWDEGVDG DATA SEQUENCE WIELKTRFYT KLYQMATTSR cIKLIQLQAP SSLPTLQAGV cRTNKQLPDN DATA SEQUENCE PRLALLSDTV PTSVQFVLPG SSGTTIcTKH LVPFcYLNHG cFTTGGScLP DATA SEQUENCE FGVSYVSDSF YYGYYDATPQ IGSTESHDYV cDYLFMEPGT YNASTVGKFL DATA SEQUENCE VYPTKSYcMD TMNITVPVQA VQSIWSEQYA SDDAIGQAcK APYcIFYNKT DATA SEQUENCE TPYTVTNGSD ANHGDDEVRM MMQGLLRNSS cISPQGSTPL ALYSTEMIYE DATA SEQUENCE PNYGScPQFY KLFDTSGNE 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.714 174.700 0.023 0.000 1.109 16 T CA 0.000 62.109 62.100 0.015 0.000 1.349 16 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 17 P HA 0.521 nan 4.420 nan 0.000 0.271 17 P C -0.589 176.706 177.300 -0.009 0.000 1.244 17 P CA -0.382 62.736 63.100 0.029 0.000 0.793 17 P CB 0.354 32.027 31.700 -0.045 0.000 0.984 18 V N -3.526 116.389 119.914 0.002 0.000 3.074 18 V HA 0.767 4.887 4.120 0.000 0.000 0.314 18 V C -0.492 175.611 176.094 0.014 0.000 1.117 18 V CA -0.627 61.672 62.300 -0.002 0.000 1.014 18 V CB 1.759 33.579 31.823 -0.006 0.000 1.057 18 V HN 0.580 nan 8.190 nan 0.000 0.438 19 T N 2.980 117.546 114.554 0.021 0.000 2.812 19 T HA 0.590 4.940 4.350 0.000 0.000 0.282 19 T C -2.836 171.900 174.700 0.061 0.000 0.990 19 T CA -1.034 61.090 62.100 0.040 0.000 0.960 19 T CB 1.554 70.439 68.868 0.029 0.000 0.948 19 T HN 0.736 nan 8.240 nan 0.000 0.438 20 P HA 0.053 nan 4.420 nan 0.000 0.264 20 P C -1.133 176.228 177.300 0.101 0.000 1.193 20 P CA -0.212 62.934 63.100 0.077 0.000 0.763 20 P CB 0.133 31.880 31.700 0.078 0.000 0.810 21 Y N 3.979 124.271 120.300 -0.013 0.000 2.404 21 Y HA 0.223 4.773 4.550 0.000 0.000 0.344 21 Y C -0.151 175.737 175.900 -0.020 0.000 0.995 21 Y CA -0.731 57.357 58.100 -0.020 0.000 1.201 21 Y CB 0.110 38.528 38.460 -0.069 0.000 1.151 21 Y HN 0.346 nan 8.280 nan 0.000 0.517 22 Y N 6.219 126.185 120.300 -0.557 0.000 2.605 22 Y HA 0.434 4.984 4.550 0.000 0.000 0.336 22 Y C 0.427 176.065 175.900 -0.436 0.000 1.111 22 Y CA 1.008 58.880 58.100 -0.380 0.000 1.422 22 Y CB -0.202 38.074 38.460 -0.307 0.000 1.193 22 Y HN 0.857 nan 8.280 nan 0.000 0.526 23 G N 6.021 114.196 108.800 -1.041 0.000 2.353 23 G HA2 0.069 4.029 3.960 0.000 0.000 0.308 23 G HA3 0.069 4.029 3.960 0.000 0.000 0.308 23 G C -3.385 170.769 174.900 -1.244 0.000 1.418 23 G CA -1.240 43.201 45.100 -1.099 0.000 0.966 23 G HN 0.433 nan 8.290 nan 0.000 0.638 24 P HA 0.526 nan 4.420 nan 0.000 0.273 24 P C 0.510 177.606 177.300 -0.339 0.000 1.250 24 P CA 0.718 63.443 63.100 -0.625 0.000 0.793 24 P CB 1.453 32.984 31.700 -0.282 0.000 1.011 25 G N -0.422 108.243 108.800 -0.226 0.000 2.663 25 G HA2 0.660 4.620 3.960 0.000 0.000 0.299 25 G HA3 0.660 4.620 3.960 0.000 0.000 0.299 25 G C -1.933 172.828 174.900 -0.232 0.000 1.372 25 G CA -0.729 44.217 45.100 -0.257 0.000 0.781 25 G HN 0.912 nan 8.290 nan 0.000 0.491 26 H N -2.369 116.474 119.070 -0.379 0.000 2.996 26 H HA 0.636 5.192 4.556 0.000 0.000 0.368 26 H C -0.209 175.016 175.328 -0.173 0.000 1.185 26 H CA -0.995 54.859 56.048 -0.323 0.000 1.160 26 H CB 1.429 30.749 29.762 -0.736 0.000 1.820 26 H HN 0.311 nan 8.280 nan 0.000 0.547 27 I N 0.686 121.243 120.570 -0.022 0.000 2.810 27 I HA 0.055 4.225 4.170 0.000 0.000 0.262 27 I C 0.842 177.012 176.117 0.087 0.000 1.131 27 I CA 0.995 62.282 61.300 -0.021 0.000 1.453 27 I CB 0.383 38.420 38.000 0.061 0.000 1.161 27 I HN 0.834 nan 8.210 nan 0.000 0.444 28 T N -2.071 112.607 114.554 0.206 0.000 2.883 28 T HA 0.283 4.633 4.350 0.000 0.000 0.284 28 T C 0.783 175.687 174.700 0.340 0.000 1.041 28 T CA -0.676 61.551 62.100 0.211 0.000 1.007 28 T CB 1.286 70.163 68.868 0.016 0.000 1.220 28 T HN 0.207 nan 8.240 nan 0.000 0.552 29 F N -0.025 120.088 119.950 0.272 0.000 2.269 29 F HA 0.164 4.691 4.527 -0.000 0.000 0.301 29 F C 0.891 176.790 175.800 0.166 0.000 1.082 29 F CA 0.592 58.728 58.000 0.226 0.000 1.360 29 F CB -0.682 38.385 39.000 0.112 0.000 1.041 29 F HN 0.465 nan 8.300 nan 0.000 0.512 30 D N 2.660 122.665 120.400 -0.658 0.000 2.619 30 D HA 0.067 4.707 4.640 0.000 0.000 0.224 30 D C -0.623 175.609 176.300 -0.114 0.000 1.133 30 D CA -0.307 53.374 54.000 -0.532 0.000 1.017 30 D CB -0.436 39.902 40.800 -0.770 0.000 1.077 30 D HN 0.485 nan 8.370 nan 0.000 0.503 31 W N 2.371 123.531 121.300 -0.234 0.000 3.031 31 W HA 0.606 5.267 4.660 0.000 0.000 0.337 31 W C -1.217 175.145 176.519 -0.262 0.000 1.187 31 W CA -1.299 55.923 57.345 -0.205 0.000 1.166 31 W CB 0.053 29.405 29.460 -0.179 0.000 1.437 31 W HN 0.218 nan 8.180 nan 0.000 0.551 32 C N 0.191 119.337 119.300 -0.257 0.000 3.236 32 C HA 1.006 5.466 4.460 0.000 0.000 0.312 32 C C 0.095 174.708 174.990 -0.628 0.000 1.374 32 C CA -0.161 58.437 59.018 -0.701 0.000 1.455 32 C CB 1.520 28.860 27.740 -0.668 0.000 1.834 32 C HN 1.139 nan 8.230 nan 0.000 0.460 33 G N -0.009 108.101 108.800 -1.151 0.000 2.481 33 G HA2 0.793 4.753 3.960 0.000 0.000 0.315 33 G HA3 0.793 4.753 3.960 0.000 0.000 0.315 33 G C -1.738 172.512 174.900 -1.083 0.000 1.231 33 G CA -0.507 43.711 45.100 -1.470 0.000 0.968 33 G HN 0.649 nan 8.290 nan 0.000 0.482 34 F N 0.320 120.117 119.950 -0.256 0.000 2.518 34 F HA 0.731 5.258 4.527 -0.000 0.000 0.323 34 F C 0.717 176.829 175.800 0.520 0.000 1.129 34 F CA -0.234 57.868 58.000 0.170 0.000 0.920 34 F CB 2.728 41.692 39.000 -0.060 0.000 1.160 34 F HN 0.799 nan 8.300 nan 0.000 0.440 35 G N 1.489 110.774 108.800 0.809 0.000 2.782 35 G HA2 0.596 4.556 3.960 0.000 0.000 0.304 35 G HA3 0.596 4.556 3.960 0.000 0.000 0.304 35 G C -1.846 173.329 174.900 0.459 0.000 1.315 35 G CA -0.624 44.831 45.100 0.591 0.000 0.791 35 G HN 0.503 nan 8.290 nan 0.000 0.519 36 D N -2.501 118.025 120.400 0.210 0.000 2.961 36 D HA 0.374 5.014 4.640 0.000 0.000 0.257 36 D C 1.877 178.211 176.300 0.058 0.000 1.211 36 D CA 0.713 54.790 54.000 0.128 0.000 1.066 36 D CB -0.012 40.830 40.800 0.069 0.000 1.291 36 D HN 0.576 nan 8.370 nan 0.000 0.629 37 S N -0.595 115.145 115.700 0.067 0.000 2.402 37 S HA -0.244 4.226 4.470 0.000 0.000 0.233 37 S C 1.630 176.313 174.600 0.139 0.000 1.030 37 S CA 1.002 59.264 58.200 0.104 0.000 1.003 37 S CB -0.649 62.693 63.200 0.238 0.000 0.813 37 S HN 0.441 nan 8.310 nan 0.000 0.477 38 R N 1.629 122.214 120.500 0.141 0.000 2.339 38 R HA 0.117 4.457 4.340 0.000 0.000 0.199 38 R C 1.118 177.477 176.300 0.098 0.000 1.018 38 R CA 0.962 57.174 56.100 0.186 0.000 1.036 38 R CB -0.137 30.293 30.300 0.216 0.000 0.899 38 R HN 0.693 nan 8.270 nan 0.000 0.473 39 S N -1.348 114.354 115.700 0.002 0.000 3.021 39 S HA 0.099 4.569 4.470 0.000 0.000 0.252 39 S C -0.701 173.842 174.600 -0.094 0.000 0.996 39 S CA -0.821 57.280 58.200 -0.165 0.000 1.084 39 S CB 0.493 63.385 63.200 -0.513 0.000 1.021 39 S HN -0.012 nan 8.310 nan 0.000 0.566 40 D N 0.852 121.234 120.400 -0.030 0.000 2.460 40 D HA 0.395 5.035 4.640 0.000 0.000 0.232 40 D C 0.568 176.852 176.300 -0.027 0.000 1.079 40 D CA -0.577 53.404 54.000 -0.032 0.000 0.864 40 D CB 0.914 41.682 40.800 -0.054 0.000 1.048 40 D HN 0.159 nan 8.370 nan 0.000 0.523 41 c N 2.058 120.646 118.600 -0.020 0.000 2.472 41 c HA -0.059 4.511 4.570 0.000 0.000 0.278 41 c C 2.411 176.491 174.090 -0.017 0.000 1.447 41 c CA 1.361 57.682 56.329 -0.013 0.000 1.773 41 c CB -1.244 41.265 42.510 -0.003 0.000 1.793 41 c HN 0.798 nan 8.230 nan 0.000 0.544 42 T N -1.571 112.968 114.554 -0.026 0.000 3.085 42 T HA -0.065 4.285 4.350 0.000 0.000 0.263 42 T C 0.696 175.374 174.700 -0.036 0.000 1.127 42 T CA 0.261 62.344 62.100 -0.028 0.000 1.103 42 T CB -0.531 68.318 68.868 -0.032 0.000 0.921 42 T HN 0.527 nan 8.240 nan 0.000 0.510 43 N N 3.247 121.921 118.700 -0.043 0.000 2.357 43 N HA 0.016 4.756 4.740 0.000 0.000 0.257 43 N C -1.478 174.003 175.510 -0.047 0.000 1.250 43 N CA -1.040 51.977 53.050 -0.054 0.000 0.862 43 N CB 1.466 39.913 38.487 -0.066 0.000 1.066 43 N HN 0.147 nan 8.380 nan 0.000 0.468 44 P HA -0.088 nan 4.420 nan 0.000 0.228 44 P C 0.384 177.661 177.300 -0.038 0.000 1.151 44 P CA 1.057 64.134 63.100 -0.038 0.000 0.770 44 P CB 0.437 32.115 31.700 -0.036 0.000 0.786 45 Q N -0.631 119.136 119.800 -0.054 0.000 2.360 45 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 45 Q C 0.843 176.828 176.000 -0.026 0.000 0.915 45 Q CA 0.070 55.846 55.803 -0.045 0.000 0.943 45 Q CB -0.168 28.526 28.738 -0.074 0.000 1.064 45 Q HN 0.157 nan 8.270 nan 0.000 0.511 46 S N 2.803 118.489 115.700 -0.024 0.000 2.560 46 S HA 0.080 4.550 4.470 0.000 0.000 0.284 46 S C -1.396 173.203 174.600 -0.001 0.000 1.327 46 S CA -0.879 57.316 58.200 -0.008 0.000 1.055 46 S CB 0.695 63.890 63.200 -0.010 0.000 0.868 46 S HN 0.093 nan 8.310 nan 0.000 0.506 47 P HA 0.113 nan 4.420 nan 0.000 0.261 47 P C 1.012 178.328 177.300 0.027 0.000 1.268 47 P CA 0.087 63.196 63.100 0.015 0.000 0.833 47 P CB 0.150 31.859 31.700 0.015 0.000 1.231 48 M N 0.619 120.234 119.600 0.026 0.000 2.374 48 M HA -0.042 4.438 4.480 0.000 0.000 0.264 48 M C 1.712 178.055 176.300 0.071 0.000 1.067 48 M CA 1.362 56.688 55.300 0.043 0.000 1.103 48 M CB -1.570 31.051 32.600 0.034 0.000 1.402 48 M HN 0.049 nan 8.290 nan 0.000 0.444 49 S N -0.634 115.099 115.700 0.056 0.000 2.593 49 S HA 0.230 4.700 4.470 0.000 0.000 0.217 49 S C 0.752 175.453 174.600 0.168 0.000 0.966 49 S CA -0.306 57.951 58.200 0.095 0.000 0.914 49 S CB -0.438 62.723 63.200 -0.064 0.000 0.776 49 S HN 0.347 nan 8.310 nan 0.000 0.523 50 L N 1.885 123.174 121.223 0.110 0.000 2.395 50 L HA 0.370 4.710 4.340 0.000 0.000 0.269 50 L C 0.542 177.484 176.870 0.121 0.000 1.133 50 L CA -0.500 54.400 54.840 0.100 0.000 0.812 50 L CB 0.608 42.691 42.059 0.039 0.000 1.125 50 L HN 0.025 nan 8.230 nan 0.000 0.452 51 D N 1.384 121.867 120.400 0.138 0.000 2.360 51 D HA 0.176 4.816 4.640 0.000 0.000 0.210 51 D C 0.330 176.632 176.300 0.003 0.000 1.047 51 D CA 0.339 54.398 54.000 0.099 0.000 0.854 51 D CB 0.366 41.294 40.800 0.212 0.000 0.936 51 D HN 0.416 nan 8.370 nan 0.000 0.514 52 I N -2.303 118.256 120.570 -0.018 0.000 2.822 52 I HA 0.543 4.713 4.170 0.000 0.000 0.312 52 I C -2.560 173.550 176.117 -0.012 0.000 1.011 52 I CA -2.689 58.582 61.300 -0.050 0.000 1.105 52 I CB 1.287 39.195 38.000 -0.154 0.000 1.291 52 I HN -0.396 nan 8.210 nan 0.000 0.474 53 P HA 0.030 nan 4.420 nan 0.000 0.267 53 P C 0.141 177.461 177.300 0.033 0.000 1.205 53 P CA 0.035 63.151 63.100 0.028 0.000 0.765 53 P CB 0.765 32.492 31.700 0.045 0.000 0.828 54 Q N 3.246 123.061 119.800 0.024 0.000 2.133 54 Q HA -0.305 4.035 4.340 0.000 0.000 0.208 54 Q C 1.839 177.861 176.000 0.037 0.000 0.991 54 Q CA 1.942 57.758 55.803 0.022 0.000 0.867 54 Q CB -0.071 28.678 28.738 0.018 0.000 0.911 54 Q HN 0.559 nan 8.270 nan 0.000 0.417 55 Q N -0.498 119.331 119.800 0.047 0.000 2.291 55 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 55 Q C 1.563 177.615 176.000 0.087 0.000 0.976 55 Q CA 1.084 56.922 55.803 0.058 0.000 0.875 55 Q CB -0.155 28.618 28.738 0.058 0.000 0.927 55 Q HN 0.451 nan 8.270 nan 0.000 0.450 56 L N -0.100 121.196 121.223 0.123 0.000 2.592 56 L HA 0.046 4.386 4.340 0.000 0.000 0.227 56 L C 2.095 179.087 176.870 0.202 0.000 1.127 56 L CA -0.436 54.528 54.840 0.208 0.000 0.884 56 L CB -0.193 42.073 42.059 0.345 0.000 1.065 56 L HN 0.373 nan 8.230 nan 0.000 0.457 57 c N 1.385 120.046 118.600 0.103 0.000 2.391 57 c HA -0.134 4.436 4.570 0.000 0.000 0.276 57 c C 0.372 174.520 174.090 0.095 0.000 1.217 57 c CA 1.019 57.398 56.329 0.083 0.000 1.766 57 c CB -1.310 41.218 42.510 0.030 0.000 2.046 57 c HN 0.374 nan 8.230 nan 0.000 0.475 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 1.298 178.533 177.300 -0.108 0.000 1.146 58 P CA 1.469 64.554 63.100 -0.025 0.000 0.813 58 P CB -0.161 31.518 31.700 -0.035 0.000 0.778 59 K N -2.027 118.285 120.400 -0.147 0.000 2.418 59 K HA 0.108 4.428 4.320 0.000 0.000 0.195 59 K C 0.428 176.736 176.600 -0.486 0.000 1.035 59 K CA 0.271 56.275 56.287 -0.472 0.000 1.003 59 K CB -0.199 31.766 32.500 -0.891 0.000 0.793 59 K HN 0.242 nan 8.250 nan 0.000 0.494 60 F N 0.415 120.213 119.950 -0.252 0.000 2.422 60 F HA 0.191 4.718 4.527 -0.000 0.000 0.333 60 F C 0.704 176.426 175.800 -0.130 0.000 1.095 60 F CA -0.790 57.106 58.000 -0.173 0.000 1.038 60 F CB 1.722 40.712 39.000 -0.017 0.000 1.156 60 F HN -0.333 nan 8.300 nan 0.000 0.483 61 S N 2.572 118.275 115.700 0.004 0.000 2.434 61 S HA 0.644 5.114 4.470 0.000 0.000 0.318 61 S C -0.791 174.074 174.600 0.443 0.000 1.062 61 S CA -0.156 58.165 58.200 0.202 0.000 1.116 61 S CB -0.135 63.154 63.200 0.149 0.000 0.977 61 S HN 0.581 nan 8.310 nan 0.000 0.480 62 S N 3.394 119.240 115.700 0.244 0.000 2.546 62 S HA 0.664 5.134 4.470 0.000 0.000 0.274 62 S C -1.348 173.003 174.600 -0.414 0.000 1.121 62 S CA -0.866 57.396 58.200 0.103 0.000 0.887 62 S CB 1.866 65.170 63.200 0.173 0.000 1.094 62 S HN 0.662 nan 8.310 nan 0.000 0.474 63 K N 1.249 121.378 120.400 -0.451 0.000 2.553 63 K HA 0.488 4.808 4.320 0.000 0.000 0.250 63 K C -0.862 175.634 176.600 -0.172 0.000 0.953 63 K CA -0.267 55.696 56.287 -0.541 0.000 0.800 63 K CB 1.459 33.308 32.500 -1.085 0.000 1.243 63 K HN 0.533 nan 8.250 nan 0.000 0.435 64 S N 2.376 118.008 115.700 -0.113 0.000 2.593 64 S HA 0.036 4.506 4.470 0.000 0.000 0.300 64 S C 0.197 174.806 174.600 0.015 0.000 1.267 64 S CA 1.068 59.257 58.200 -0.018 0.000 1.065 64 S CB 0.050 63.234 63.200 -0.027 0.000 0.807 64 S HN 0.792 nan 8.310 nan 0.000 0.499 65 S N 0.455 116.196 115.700 0.068 0.000 2.857 65 S HA -0.173 4.297 4.470 0.000 0.000 0.268 65 S C 0.412 175.078 174.600 0.110 0.000 1.297 65 S CA 1.271 59.522 58.200 0.084 0.000 1.280 65 S CB -1.142 62.089 63.200 0.052 0.000 1.562 65 S HN 0.773 nan 8.310 nan 0.000 0.661 66 S N 0.632 116.420 115.700 0.147 0.000 2.722 66 S HA 0.818 5.288 4.470 0.000 0.000 0.292 66 S C -0.129 174.699 174.600 0.380 0.000 1.135 66 S CA 0.366 58.727 58.200 0.267 0.000 1.003 66 S CB 1.656 65.028 63.200 0.287 0.000 1.067 66 S HN 0.950 nan 8.310 nan 0.000 0.546 67 S N 1.853 117.847 115.700 0.489 0.000 2.607 67 S HA 0.430 4.900 4.470 0.000 0.000 0.273 67 S C 0.735 175.621 174.600 0.476 0.000 1.148 67 S CA -0.824 57.679 58.200 0.506 0.000 0.833 67 S CB 0.883 64.353 63.200 0.449 0.000 1.130 67 S HN 0.660 nan 8.310 nan 0.000 0.470 68 M N 0.327 120.059 119.600 0.221 0.000 2.175 68 M HA 0.070 4.550 4.480 0.000 0.000 0.264 68 M C 1.641 177.966 176.300 0.042 0.000 1.063 68 M CA 1.573 56.912 55.300 0.065 0.000 1.119 68 M CB -0.506 32.078 32.600 -0.027 0.000 1.377 68 M HN 0.779 nan 8.290 nan 0.000 0.415 69 F N 1.238 121.041 119.950 -0.246 0.000 2.113 69 F HA -0.161 4.366 4.527 0.000 0.000 0.297 69 F C 2.050 177.747 175.800 -0.171 0.000 1.103 69 F CA 1.386 58.976 58.000 -0.683 0.000 1.248 69 F CB -0.453 38.336 39.000 -0.353 0.000 0.999 69 F HN -0.033 nan 8.300 nan 0.000 0.475 70 L N -0.647 120.666 121.223 0.150 0.000 2.042 70 L HA -0.225 4.115 4.340 0.000 0.000 0.210 70 L C 2.301 179.356 176.870 0.308 0.000 1.076 70 L CA 1.986 57.012 54.840 0.311 0.000 0.749 70 L CB -0.599 41.729 42.059 0.449 0.000 0.893 70 L HN 0.090 nan 8.230 nan 0.000 0.432 71 S N -0.301 115.553 115.700 0.257 0.000 2.453 71 S HA -0.107 4.363 4.470 0.000 0.000 0.231 71 S C 1.652 176.260 174.600 0.012 0.000 1.005 71 S CA 1.023 59.365 58.200 0.237 0.000 0.949 71 S CB -0.204 63.238 63.200 0.403 0.000 0.774 71 S HN 0.394 nan 8.310 nan 0.000 0.510 72 L N 1.387 122.507 121.223 -0.172 0.000 2.056 72 L HA -0.064 4.276 4.340 0.000 0.000 0.207 72 L C 1.996 178.581 176.870 -0.474 0.000 1.078 72 L CA 1.948 56.551 54.840 -0.395 0.000 0.749 72 L CB -0.484 41.238 42.059 -0.561 0.000 0.901 72 L HN 0.309 nan 8.230 nan 0.000 0.433 73 H N -2.323 116.489 119.070 -0.429 0.000 2.497 73 H HA 0.085 4.640 4.556 -0.000 0.000 0.282 73 H C -0.220 174.659 175.328 -0.748 0.000 1.003 73 H CA 0.473 56.089 56.048 -0.720 0.000 1.307 73 H CB 0.183 29.163 29.762 -1.303 0.000 1.437 73 H HN 0.281 nan 8.280 nan 0.000 0.544 74 W N 1.544 122.797 121.300 -0.078 0.000 2.819 74 W HA 0.243 4.903 4.660 -0.000 0.000 0.337 74 W C 0.007 176.521 176.519 -0.009 0.000 1.077 74 W CA -0.775 56.525 57.345 -0.076 0.000 1.226 74 W CB 1.164 30.516 29.460 -0.180 0.000 1.419 74 W HN -0.072 nan 8.180 nan 0.000 0.502 75 N N 1.258 120.079 118.700 0.201 0.000 2.443 75 N HA 0.136 4.876 4.740 0.000 0.000 0.294 75 N C -0.012 175.512 175.510 0.023 0.000 1.289 75 N CA -0.233 52.859 53.050 0.070 0.000 0.966 75 N CB 0.090 38.559 38.487 -0.029 0.000 1.122 75 N HN 0.259 nan 8.380 nan 0.000 0.569 76 N N 1.069 119.700 118.700 -0.114 0.000 2.497 76 N HA 0.107 4.847 4.740 0.000 0.000 0.268 76 N C -0.397 174.850 175.510 -0.438 0.000 1.171 76 N CA 0.510 53.494 53.050 -0.110 0.000 0.948 76 N CB 0.331 38.780 38.487 -0.062 0.000 1.069 76 N HN 0.390 nan 8.380 nan 0.000 0.460 77 H N -1.124 118.021 119.070 0.124 0.000 2.943 77 H HA 0.182 4.738 4.556 0.000 0.000 0.323 77 H C -0.377 175.026 175.328 0.125 0.000 1.296 77 H CA -0.691 55.420 56.048 0.104 0.000 1.155 77 H CB 0.995 30.796 29.762 0.066 0.000 1.882 77 H HN 0.392 nan 8.280 nan 0.000 0.553 78 S N 0.464 116.302 115.700 0.230 0.000 2.544 78 S HA -0.021 4.449 4.470 0.000 0.000 0.290 78 S C 0.933 175.612 174.600 0.131 0.000 1.276 78 S CA 1.096 59.374 58.200 0.130 0.000 1.075 78 S CB -0.057 63.194 63.200 0.084 0.000 0.849 78 S HN 0.733 nan 8.310 nan 0.000 0.494 79 S N 2.432 118.134 115.700 0.003 0.000 2.929 79 S HA -0.187 4.283 4.470 0.000 0.000 0.271 79 S C -0.472 173.862 174.600 -0.443 0.000 1.295 79 S CA 1.318 59.401 58.200 -0.195 0.000 1.277 79 S CB -1.658 61.388 63.200 -0.257 0.000 1.557 79 S HN 0.742 nan 8.310 nan 0.000 0.666 80 F N 0.954 120.856 119.950 -0.080 0.000 2.610 80 F HA 0.501 5.028 4.527 -0.000 0.000 0.355 80 F C -0.093 175.716 175.800 0.015 0.000 1.140 80 F CA -0.688 57.264 58.000 -0.081 0.000 1.037 80 F CB 1.718 40.650 39.000 -0.114 0.000 1.287 80 F HN -0.103 nan 8.300 nan 0.000 0.457 81 V N 2.638 122.637 119.914 0.142 0.000 2.334 81 V HA 0.354 4.474 4.120 0.000 0.000 0.267 81 V C 0.068 176.282 176.094 0.201 0.000 1.040 81 V CA -0.340 62.041 62.300 0.135 0.000 0.866 81 V CB 1.193 33.062 31.823 0.078 0.000 1.019 81 V HN 0.707 nan 8.190 nan 0.000 0.468 82 S N 5.192 121.016 115.700 0.206 0.000 2.475 82 S HA 0.685 5.155 4.470 0.000 0.000 0.298 82 S C -1.184 173.565 174.600 0.248 0.000 1.119 82 S CA -0.437 57.909 58.200 0.243 0.000 1.085 82 S CB 0.787 64.105 63.200 0.196 0.000 1.028 82 S HN 0.653 nan 8.310 nan 0.000 0.489 83 Y N 2.616 122.973 120.300 0.096 0.000 2.442 83 Y HA 0.396 4.946 4.550 -0.000 0.000 0.344 83 Y C -1.025 174.893 175.900 0.030 0.000 0.976 83 Y CA -0.891 57.191 58.100 -0.030 0.000 1.040 83 Y CB 1.443 39.754 38.460 -0.248 0.000 1.228 83 Y HN 0.527 nan 8.280 nan 0.000 0.451 84 D N 5.759 125.881 120.400 -0.462 0.000 2.522 84 D HA 0.118 4.758 4.640 0.000 0.000 0.218 84 D C -0.859 175.165 176.300 -0.461 0.000 1.149 84 D CA 0.306 54.124 54.000 -0.303 0.000 0.981 84 D CB -0.414 40.272 40.800 -0.190 0.000 1.041 84 D HN 0.404 nan 8.370 nan 0.000 0.518 85 Y N 1.172 121.351 120.300 -0.203 0.000 2.903 85 Y HA 0.064 4.614 4.550 0.000 0.000 0.338 85 Y C 0.310 176.405 175.900 0.324 0.000 1.265 85 Y CA 0.433 58.615 58.100 0.138 0.000 1.532 85 Y CB 0.270 39.057 38.460 0.544 0.000 1.293 85 Y HN 0.224 nan 8.280 nan 0.000 0.609 86 F N 4.217 124.352 119.950 0.307 0.000 2.749 86 F HA 0.435 4.962 4.527 0.000 0.000 0.339 86 F C -1.739 174.139 175.800 0.131 0.000 1.211 86 F CA -1.143 56.993 58.000 0.226 0.000 1.099 86 F CB 0.763 39.804 39.000 0.070 0.000 1.359 86 F HN 0.558 nan 8.300 nan 0.000 0.549 87 N N 3.534 122.104 118.700 -0.217 0.000 2.823 87 N HA 0.687 5.427 4.740 0.000 0.000 0.251 87 N C -1.980 173.328 175.510 -0.337 0.000 1.392 87 N CA -0.135 52.537 53.050 -0.629 0.000 0.864 87 N CB 2.518 40.507 38.487 -0.831 0.000 1.481 87 N HN 0.665 nan 8.380 nan 0.000 0.508 88 c N 0.175 118.548 118.600 -0.377 0.000 2.535 88 c HA 0.977 5.547 4.570 0.000 0.000 0.319 88 c C 0.194 174.173 174.090 -0.184 0.000 1.171 88 c CA -0.726 55.503 56.329 -0.168 0.000 1.394 88 c CB 0.620 43.053 42.510 -0.129 0.000 1.990 88 c HN 0.744 nan 8.230 nan 0.000 0.466 89 G N 1.690 110.437 108.800 -0.089 0.000 2.716 89 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 89 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 89 G C 0.007 174.897 174.900 -0.017 0.000 1.450 89 G CA -0.319 44.728 45.100 -0.088 0.000 0.968 89 G HN 0.489 nan 8.290 nan 0.000 0.566 90 V N 0.701 120.592 119.914 -0.039 0.000 2.332 90 V HA -0.076 4.044 4.120 0.000 0.000 0.248 90 V C 1.310 177.400 176.094 -0.006 0.000 1.055 90 V CA 2.002 64.285 62.300 -0.028 0.000 1.038 90 V CB -0.458 31.328 31.823 -0.063 0.000 0.651 90 V HN 0.695 nan 8.190 nan 0.000 0.450 91 E N -0.447 119.787 120.200 0.056 0.000 2.191 91 E HA 0.591 4.941 4.350 0.000 0.000 0.274 91 E C -0.786 175.926 176.600 0.187 0.000 0.948 91 E CA -0.544 55.927 56.400 0.119 0.000 0.802 91 E CB 1.571 31.407 29.700 0.227 0.000 1.137 91 E HN 0.344 nan 8.360 nan 0.000 0.397 92 K N 1.226 121.752 120.400 0.209 0.000 2.482 92 K HA 0.453 4.773 4.320 0.000 0.000 0.251 92 K C -1.429 175.313 176.600 0.236 0.000 0.936 92 K CA -0.702 55.702 56.287 0.196 0.000 0.791 92 K CB 2.424 35.077 32.500 0.255 0.000 1.213 92 K HN 0.154 nan 8.250 nan 0.000 0.428 93 V N 3.915 123.914 119.914 0.143 0.000 2.378 93 V HA 0.435 4.555 4.120 0.000 0.000 0.288 93 V C -0.984 175.240 176.094 0.217 0.000 1.016 93 V CA -0.742 61.703 62.300 0.242 0.000 0.840 93 V CB 0.499 32.470 31.823 0.247 0.000 0.994 93 V HN 0.577 nan 8.190 nan 0.000 0.431 94 F N 4.655 124.841 119.950 0.392 0.000 2.415 94 F HA 0.496 5.023 4.527 0.000 0.000 0.348 94 F C -0.258 175.859 175.800 0.528 0.000 1.119 94 F CA -0.441 57.843 58.000 0.472 0.000 1.069 94 F CB 1.350 40.585 39.000 0.391 0.000 1.124 94 F HN 0.518 nan 8.300 nan 0.000 0.472 95 Y N 3.938 124.572 120.300 0.556 0.000 2.513 95 Y HA 0.394 4.944 4.550 0.000 0.000 0.341 95 Y C -1.150 174.961 175.900 0.351 0.000 1.075 95 Y CA -1.115 57.227 58.100 0.403 0.000 1.190 95 Y CB -0.107 38.563 38.460 0.351 0.000 1.111 95 Y HN 0.711 nan 8.280 nan 0.000 0.644 96 E N -0.304 120.012 120.200 0.195 0.000 2.456 96 E HA 0.866 5.216 4.350 0.000 0.000 0.278 96 E C 0.298 176.931 176.600 0.055 0.000 1.034 96 E CA -0.660 55.782 56.400 0.070 0.000 0.846 96 E CB 1.100 30.960 29.700 0.267 0.000 1.460 96 E HN 0.367 nan 8.360 nan 0.000 0.463 97 G N -0.707 108.132 108.800 0.065 0.000 3.288 97 G HA2 -0.244 3.716 3.960 0.000 0.000 0.195 97 G HA3 -0.244 3.716 3.960 0.000 0.000 0.195 97 G C 0.956 175.862 174.900 0.011 0.000 1.093 97 G CA 0.123 45.245 45.100 0.038 0.000 0.852 97 G HN 0.884 nan 8.290 nan 0.000 0.453 98 V N 2.155 121.951 119.914 -0.197 0.000 2.469 98 V HA -0.103 4.017 4.120 0.000 0.000 0.251 98 V C 2.143 178.015 176.094 -0.369 0.000 1.064 98 V CA 2.769 64.779 62.300 -0.483 0.000 1.066 98 V CB -0.436 30.813 31.823 -0.956 0.000 0.667 98 V HN 0.501 nan 8.190 nan 0.000 0.461 99 N N -0.825 117.792 118.700 -0.139 0.000 2.571 99 N HA -0.031 4.709 4.740 0.000 0.000 0.189 99 N C -0.019 175.601 175.510 0.184 0.000 1.154 99 N CA 0.583 53.672 53.050 0.064 0.000 0.907 99 N CB 0.044 38.590 38.487 0.098 0.000 0.977 99 N HN 0.588 nan 8.380 nan 0.000 0.449 100 F N 1.337 121.372 119.950 0.141 0.000 2.552 100 F HA 0.243 4.770 4.527 -0.000 0.000 0.369 100 F C -0.060 175.863 175.800 0.205 0.000 1.112 100 F CA -0.669 57.453 58.000 0.203 0.000 1.129 100 F CB 0.540 39.784 39.000 0.406 0.000 1.360 100 F HN -0.193 nan 8.300 nan 0.000 0.473 101 S N 3.758 119.524 115.700 0.110 0.000 2.732 101 S HA 0.601 5.071 4.470 0.000 0.000 0.293 101 S C -2.567 172.096 174.600 0.105 0.000 1.159 101 S CA -1.468 56.851 58.200 0.198 0.000 0.847 101 S CB 1.967 65.315 63.200 0.246 0.000 1.169 101 S HN 0.168 nan 8.310 nan 0.000 0.501 102 P HA -0.003 nan 4.420 nan 0.000 0.220 102 P C 1.516 178.852 177.300 0.059 0.000 1.148 102 P CA 0.776 63.946 63.100 0.117 0.000 0.803 102 P CB -0.023 31.762 31.700 0.141 0.000 0.782 103 R N 0.727 121.281 120.500 0.090 0.000 2.139 103 R HA -0.200 4.140 4.340 0.000 0.000 0.243 103 R C 2.095 178.325 176.300 -0.117 0.000 1.145 103 R CA 1.628 57.712 56.100 -0.027 0.000 0.976 103 R CB -0.326 29.878 30.300 -0.160 0.000 0.866 103 R HN 0.087 nan 8.270 nan 0.000 0.449 104 K N 0.531 120.847 120.400 -0.140 0.000 2.283 104 K HA -0.136 4.184 4.320 0.000 0.000 0.202 104 K C 0.186 176.669 176.600 -0.195 0.000 1.048 104 K CA 1.292 57.423 56.287 -0.260 0.000 0.948 104 K CB 0.189 32.397 32.500 -0.486 0.000 0.742 104 K HN 0.251 nan 8.250 nan 0.000 0.458 105 Q N -1.042 118.689 119.800 -0.114 0.000 2.457 105 Q HA -0.271 4.069 4.340 0.000 0.000 0.283 105 Q C -1.039 174.919 176.000 -0.070 0.000 1.234 105 Q CA 0.622 56.387 55.803 -0.064 0.000 0.877 105 Q CB -2.156 26.540 28.738 -0.071 0.000 1.250 105 Q HN 0.417 nan 8.270 nan 0.000 0.481 106 Y N 1.064 121.239 120.300 -0.209 0.000 2.335 106 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 106 Y C 0.381 176.229 175.900 -0.086 0.000 1.094 106 Y CA 0.722 58.691 58.100 -0.218 0.000 1.253 106 Y CB 0.849 39.081 38.460 -0.380 0.000 1.203 106 Y HN 0.198 nan 8.280 nan 0.000 0.508 107 S N 3.672 118.860 115.700 -0.854 0.000 2.625 107 S HA 0.418 4.888 4.470 0.000 0.000 0.271 107 S C -0.570 173.552 174.600 -0.797 0.000 1.161 107 S CA -0.481 57.369 58.200 -0.583 0.000 0.820 107 S CB 1.326 64.532 63.200 0.009 0.000 1.137 107 S HN 0.895 nan 8.310 nan 0.000 0.470 108 c N -0.482 117.991 118.600 -0.213 0.000 2.605 108 c HA 0.587 5.157 4.570 0.000 0.000 0.364 108 c C 0.438 174.465 174.090 -0.105 0.000 1.656 108 c CA -0.062 56.181 56.329 -0.143 0.000 2.400 108 c CB -0.854 41.706 42.510 0.085 0.000 2.132 108 c HN 0.875 nan 8.230 nan 0.000 0.668 109 W N 1.486 122.889 121.300 0.171 0.000 1.961 109 W HA 0.367 5.027 4.660 -0.000 0.000 0.637 109 W C 1.296 177.897 176.519 0.137 0.000 1.366 109 W CA 0.337 57.782 57.345 0.168 0.000 1.140 109 W CB -0.184 29.406 29.460 0.217 0.000 3.438 109 W HN 0.048 nan 8.180 nan 0.000 0.760 110 D N 0.796 121.444 120.400 0.414 0.000 2.328 110 D HA -0.086 4.554 4.640 0.000 0.000 0.221 110 D C 1.667 178.093 176.300 0.209 0.000 1.072 110 D CA 0.351 54.496 54.000 0.241 0.000 0.850 110 D CB -0.228 40.706 40.800 0.223 0.000 0.922 110 D HN 0.399 nan 8.370 nan 0.000 0.516 111 E N 1.375 121.722 120.200 0.244 0.000 2.338 111 E HA -0.043 4.307 4.350 0.000 0.000 0.197 111 E C 1.132 177.853 176.600 0.202 0.000 1.007 111 E CA 0.820 57.337 56.400 0.194 0.000 0.849 111 E CB -0.357 29.436 29.700 0.155 0.000 0.774 111 E HN 0.105 nan 8.360 nan 0.000 0.506 112 G N 0.227 109.159 108.800 0.220 0.000 2.860 112 G HA2 -0.288 3.672 3.960 0.000 0.000 0.553 112 G HA3 -0.288 3.672 3.960 0.000 0.000 0.553 112 G C 0.691 175.766 174.900 0.293 0.000 1.439 112 G CA 0.051 45.268 45.100 0.195 0.000 0.879 112 G HN 0.113 nan 8.290 nan 0.000 0.545 113 V N 0.269 120.321 119.914 0.229 0.000 2.332 113 V HA -0.176 3.944 4.120 0.000 0.000 0.248 113 V C 2.634 178.928 176.094 0.334 0.000 1.055 113 V CA 2.943 65.413 62.300 0.284 0.000 1.038 113 V CB -0.626 31.299 31.823 0.170 0.000 0.651 113 V HN 0.750 nan 8.190 nan 0.000 0.450 114 D N 0.539 121.079 120.400 0.234 0.000 2.144 114 D HA -0.102 4.538 4.640 0.000 0.000 0.199 114 D C 2.225 178.642 176.300 0.195 0.000 0.984 114 D CA 1.517 55.633 54.000 0.194 0.000 0.834 114 D CB -0.628 40.252 40.800 0.133 0.000 0.955 114 D HN 0.467 nan 8.370 nan 0.000 0.465 115 G N -0.321 108.595 108.800 0.194 0.000 2.440 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 115 G C 1.342 176.264 174.900 0.037 0.000 1.154 115 G CA 0.428 45.580 45.100 0.087 0.000 0.767 115 G HN 0.288 nan 8.290 nan 0.000 0.552 116 W N 0.210 121.684 121.300 0.291 0.000 2.584 116 W HA 0.194 4.854 4.660 0.000 0.000 0.264 116 W C 2.279 178.986 176.519 0.314 0.000 1.264 116 W CA -0.300 57.284 57.345 0.398 0.000 1.306 116 W CB 0.074 29.948 29.460 0.690 0.000 1.110 116 W HN 0.055 nan 8.180 nan 0.000 0.606 117 I N 0.096 120.916 120.570 0.416 0.000 2.353 117 I HA -0.194 3.976 4.170 0.000 0.000 0.248 117 I C 2.230 178.407 176.117 0.100 0.000 1.119 117 I CA 1.452 62.905 61.300 0.255 0.000 1.417 117 I CB -1.583 36.555 38.000 0.229 0.000 1.078 117 I HN 0.026 nan 8.210 nan 0.000 0.421 118 E N 1.787 122.037 120.200 0.083 0.000 2.058 118 E HA -0.185 4.165 4.350 0.000 0.000 0.194 118 E C 2.273 178.869 176.600 -0.008 0.000 0.997 118 E CA 1.476 57.892 56.400 0.026 0.000 0.801 118 E CB -0.420 29.292 29.700 0.020 0.000 0.746 118 E HN 0.445 nan 8.360 nan 0.000 0.450 119 L N 0.343 121.550 121.223 -0.026 0.000 2.046 119 L HA -0.164 4.176 4.340 0.000 0.000 0.208 119 L C 2.760 179.538 176.870 -0.152 0.000 1.077 119 L CA 1.675 56.534 54.840 0.032 0.000 0.747 119 L CB -0.621 41.412 42.059 -0.042 0.000 0.896 119 L HN 0.207 nan 8.230 nan 0.000 0.432 120 K N 0.044 120.154 120.400 -0.482 0.000 2.032 120 K HA -0.196 4.124 4.320 0.000 0.000 0.209 120 K C 2.003 178.401 176.600 -0.335 0.000 1.048 120 K CA 2.130 57.801 56.287 -1.026 0.000 0.927 120 K CB -0.077 32.073 32.500 -0.583 0.000 0.712 120 K HN 0.233 nan 8.250 nan 0.000 0.441 121 T N 0.783 115.251 114.554 -0.144 0.000 2.746 121 T HA -0.109 4.241 4.350 0.000 0.000 0.267 121 T C 1.851 176.493 174.700 -0.096 0.000 1.039 121 T CA 1.360 63.421 62.100 -0.065 0.000 1.142 121 T CB -0.173 68.676 68.868 -0.032 0.000 0.866 121 T HN 0.333 nan 8.240 nan 0.000 0.444 122 R N -0.013 120.434 120.500 -0.089 0.000 2.081 122 R HA -0.020 4.320 4.340 0.000 0.000 0.235 122 R C 2.229 178.374 176.300 -0.258 0.000 1.131 122 R CA 1.396 57.462 56.100 -0.057 0.000 0.960 122 R CB -0.532 29.855 30.300 0.145 0.000 0.856 122 R HN 0.401 nan 8.270 nan 0.000 0.436 123 F N 0.548 120.065 119.950 -0.722 0.000 2.075 123 F HA -0.239 4.288 4.527 0.000 0.000 0.297 123 F C 1.742 177.101 175.800 -0.735 0.000 1.113 123 F CA 1.378 58.728 58.000 -1.083 0.000 1.218 123 F CB -0.571 37.769 39.000 -1.100 0.000 0.984 123 F HN -0.094 nan 8.300 nan 0.000 0.472 124 Y N 1.013 120.798 120.300 -0.859 0.000 2.224 124 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 124 Y C 2.724 177.960 175.900 -1.106 0.000 1.146 124 Y CA 1.960 59.345 58.100 -1.192 0.000 1.182 124 Y CB -1.353 36.616 38.460 -0.819 0.000 0.983 124 Y HN 0.076 nan 8.280 nan 0.000 0.524 125 T N -0.200 114.105 114.554 -0.416 0.000 2.635 125 T HA -0.277 4.073 4.350 0.000 0.000 0.267 125 T C 1.941 176.406 174.700 -0.392 0.000 1.040 125 T CA 2.020 63.994 62.100 -0.211 0.000 1.156 125 T CB -0.270 68.541 68.868 -0.094 0.000 0.863 125 T HN 0.049 nan 8.240 nan 0.000 0.430 126 K N 0.826 120.971 120.400 -0.425 0.000 2.057 126 K HA 0.045 4.365 4.320 0.000 0.000 0.206 126 K C 2.060 178.382 176.600 -0.463 0.000 1.050 126 K CA 0.803 56.871 56.287 -0.364 0.000 0.935 126 K CB -0.833 31.546 32.500 -0.202 0.000 0.715 126 K HN 0.203 nan 8.250 nan 0.000 0.439 127 L N 0.009 120.751 121.223 -0.802 0.000 2.012 127 L HA -0.192 4.148 4.340 0.000 0.000 0.210 127 L C 1.803 178.384 176.870 -0.483 0.000 1.073 127 L CA 1.837 56.184 54.840 -0.821 0.000 0.748 127 L CB -0.737 40.492 42.059 -1.382 0.000 0.891 127 L HN 0.235 nan 8.230 nan 0.000 0.431 128 Y N -0.042 119.993 120.300 -0.442 0.000 2.181 128 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 128 Y C 2.744 178.550 175.900 -0.156 0.000 1.146 128 Y CA 1.367 59.308 58.100 -0.266 0.000 1.164 128 Y CB -1.133 37.296 38.460 -0.051 0.000 0.982 128 Y HN 0.359 nan 8.280 nan 0.000 0.515 129 Q N -0.531 119.131 119.800 -0.230 0.000 2.030 129 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 129 Q C 2.300 178.241 176.000 -0.099 0.000 0.986 129 Q CA 2.112 57.716 55.803 -0.332 0.000 0.843 129 Q CB -0.327 28.102 28.738 -0.516 0.000 0.904 129 Q HN 0.470 nan 8.270 nan 0.000 0.420 130 M N -0.473 119.079 119.600 -0.081 0.000 2.229 130 M HA -0.116 4.364 4.480 0.000 0.000 0.264 130 M C 2.205 178.525 176.300 0.034 0.000 1.063 130 M CA 1.160 56.472 55.300 0.021 0.000 1.114 130 M CB -0.158 32.455 32.600 0.021 0.000 1.387 130 M HN 0.233 nan 8.290 nan 0.000 0.420 131 A N 0.439 123.274 122.820 0.024 0.000 2.015 131 A HA -0.130 4.190 4.320 0.000 0.000 0.219 131 A C 2.221 179.871 177.584 0.111 0.000 1.163 131 A CA 1.921 54.013 52.037 0.092 0.000 0.646 131 A CB -1.151 17.954 19.000 0.176 0.000 0.806 131 A HN 0.591 nan 8.150 nan 0.000 0.448 132 T N -2.477 112.135 114.554 0.097 0.000 2.929 132 T HA -0.100 4.250 4.350 0.000 0.000 0.271 132 T C 1.323 176.055 174.700 0.054 0.000 1.085 132 T CA 1.896 64.043 62.100 0.079 0.000 1.125 132 T CB -0.806 68.116 68.868 0.091 0.000 0.874 132 T HN 0.609 nan 8.240 nan 0.000 0.494 133 T N -1.416 113.177 114.554 0.064 0.000 3.174 133 T HA 0.497 4.847 4.350 0.000 0.000 0.269 133 T C 0.155 174.895 174.700 0.065 0.000 1.017 133 T CA -0.672 61.465 62.100 0.061 0.000 0.899 133 T CB 0.139 69.052 68.868 0.074 0.000 1.077 133 T HN 0.220 nan 8.240 nan 0.000 0.552 134 S N 0.522 116.263 115.700 0.067 0.000 2.542 134 S HA 0.601 5.071 4.470 0.000 0.000 0.293 134 S C 0.583 175.225 174.600 0.070 0.000 1.089 134 S CA -1.046 57.195 58.200 0.068 0.000 0.961 134 S CB 3.021 66.264 63.200 0.072 0.000 1.062 134 S HN 0.366 nan 8.310 nan 0.000 0.483 135 R N 0.356 120.895 120.500 0.065 0.000 2.087 135 R HA 0.268 4.608 4.340 0.000 0.000 0.213 135 R C -0.089 176.263 176.300 0.087 0.000 1.137 135 R CA 0.746 56.881 56.100 0.059 0.000 1.022 135 R CB -0.187 30.135 30.300 0.038 0.000 0.920 135 R HN 0.665 nan 8.270 nan 0.000 0.451 136 c N 1.348 120.015 118.600 0.110 0.000 2.365 136 c HA 0.570 5.140 4.570 0.000 0.000 0.351 136 c C -0.213 174.008 174.090 0.219 0.000 1.240 136 c CA -0.733 55.700 56.329 0.172 0.000 2.062 136 c CB 0.635 43.275 42.510 0.217 0.000 2.387 136 c HN 0.418 nan 8.230 nan 0.000 0.537 137 I N 2.832 123.599 120.570 0.328 0.000 2.499 137 I HA 0.478 4.648 4.170 0.000 0.000 0.288 137 I C -0.355 176.090 176.117 0.545 0.000 1.048 137 I CA -0.331 61.181 61.300 0.354 0.000 1.062 137 I CB 1.430 39.586 38.000 0.260 0.000 1.238 137 I HN 0.559 nan 8.210 nan 0.000 0.426 138 K N 6.124 126.796 120.400 0.454 0.000 2.565 138 K HA 0.433 4.753 4.320 0.000 0.000 0.249 138 K C -1.737 174.993 176.600 0.216 0.000 0.958 138 K CA -0.789 55.728 56.287 0.383 0.000 0.806 138 K CB 2.122 34.672 32.500 0.083 0.000 1.194 138 K HN 0.432 nan 8.250 nan 0.000 0.434 139 L N 7.108 128.420 121.223 0.149 0.000 2.313 139 L HA 0.405 4.745 4.340 0.000 0.000 0.282 139 L C -0.593 176.187 176.870 -0.150 0.000 1.092 139 L CA 0.035 54.745 54.840 -0.217 0.000 0.831 139 L CB 0.304 42.203 42.059 -0.267 0.000 1.159 139 L HN 0.585 nan 8.230 nan 0.000 0.442 140 I N 1.698 122.172 120.570 -0.160 0.000 2.740 140 I HA 0.523 4.693 4.170 0.000 0.000 0.303 140 I C -0.775 175.274 176.117 -0.112 0.000 1.044 140 I CA -0.923 60.310 61.300 -0.113 0.000 1.064 140 I CB 1.898 39.860 38.000 -0.064 0.000 1.249 140 I HN 0.411 nan 8.210 nan 0.000 0.433 141 Q N 4.955 124.701 119.800 -0.090 0.000 2.296 141 Q HA 0.499 4.839 4.340 0.000 0.000 0.257 141 Q C -0.704 175.261 176.000 -0.058 0.000 0.942 141 Q CA -0.468 55.289 55.803 -0.076 0.000 0.939 141 Q CB 2.128 30.828 28.738 -0.062 0.000 1.198 141 Q HN 0.635 nan 8.270 nan 0.000 0.429 142 L N 1.874 123.062 121.223 -0.058 0.000 2.453 142 L HA 0.156 4.496 4.340 0.000 0.000 0.261 142 L C 0.763 177.618 176.870 -0.025 0.000 1.179 142 L CA -0.440 54.374 54.840 -0.043 0.000 0.813 142 L CB 0.319 42.344 42.059 -0.057 0.000 1.110 142 L HN 0.413 nan 8.230 nan 0.000 0.466 143 Q N 1.008 120.796 119.800 -0.019 0.000 2.392 143 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 143 Q C -0.061 175.933 176.000 -0.011 0.000 1.003 143 Q CA -0.454 55.339 55.803 -0.016 0.000 0.888 143 Q CB 0.884 29.610 28.738 -0.021 0.000 1.260 143 Q HN 0.693 nan 8.270 nan 0.000 0.435 144 A N 3.649 126.464 122.820 -0.009 0.000 2.407 144 A HA 0.339 4.659 4.320 0.000 0.000 0.248 144 A C -2.099 175.431 177.584 -0.089 0.000 1.082 144 A CA -1.216 50.809 52.037 -0.021 0.000 0.785 144 A CB -0.331 18.675 19.000 0.010 0.000 1.020 144 A HN 0.472 nan 8.150 nan 0.000 0.489 145 P HA 0.072 nan 4.420 nan 0.000 0.264 145 P C 0.656 177.885 177.300 -0.119 0.000 1.183 145 P CA 0.307 63.286 63.100 -0.202 0.000 0.763 145 P CB 0.694 32.166 31.700 -0.381 0.000 0.807 146 S N 0.215 115.865 115.700 -0.083 0.000 2.428 146 S HA -0.042 4.428 4.470 0.000 0.000 0.230 146 S C 0.974 175.545 174.600 -0.048 0.000 1.014 146 S CA 0.891 59.058 58.200 -0.055 0.000 0.957 146 S CB -0.048 63.124 63.200 -0.046 0.000 0.784 146 S HN 0.552 nan 8.310 nan 0.000 0.499 147 S N 0.587 116.254 115.700 -0.056 0.000 2.478 147 S HA 0.693 5.163 4.470 0.000 0.000 0.312 147 S C -1.103 173.466 174.600 -0.052 0.000 1.094 147 S CA -0.730 57.445 58.200 -0.042 0.000 1.081 147 S CB 0.420 63.600 63.200 -0.034 0.000 1.007 147 S HN 0.248 nan 8.310 nan 0.000 0.475 148 L N 5.571 126.775 121.223 -0.031 0.000 2.439 148 L HA 0.482 4.822 4.340 0.000 0.000 0.270 148 L C -2.110 174.762 176.870 0.002 0.000 0.972 148 L CA -1.681 53.148 54.840 -0.017 0.000 0.836 148 L CB 2.087 44.144 42.059 -0.003 0.000 1.255 148 L HN 0.549 nan 8.230 nan 0.000 0.404 149 P HA 0.162 nan 4.420 nan 0.000 0.274 149 P C -0.327 176.983 177.300 0.017 0.000 1.260 149 P CA -0.446 62.660 63.100 0.009 0.000 0.793 149 P CB 0.261 31.965 31.700 0.006 0.000 1.048 150 T N 0.825 115.386 114.554 0.012 0.000 2.891 150 T HA 0.151 4.501 4.350 0.000 0.000 0.296 150 T C 0.064 174.775 174.700 0.018 0.000 1.025 150 T CA 0.590 62.699 62.100 0.014 0.000 1.149 150 T CB -0.537 68.335 68.868 0.008 0.000 1.007 150 T HN 0.163 nan 8.240 nan 0.000 0.528 151 L N 3.186 124.425 121.223 0.027 0.000 2.438 151 L HA 0.402 4.742 4.340 0.000 0.000 0.270 151 L C -0.034 176.854 176.870 0.029 0.000 0.972 151 L CA -0.723 54.136 54.840 0.031 0.000 0.831 151 L CB 2.269 44.362 42.059 0.057 0.000 1.273 151 L HN 0.568 nan 8.230 nan 0.000 0.405 152 Q N 2.657 122.471 119.800 0.025 0.000 2.274 152 Q HA 0.611 4.951 4.340 0.000 0.000 0.256 152 Q C -0.248 175.776 176.000 0.041 0.000 0.927 152 Q CA -0.631 55.193 55.803 0.034 0.000 0.939 152 Q CB 1.837 30.597 28.738 0.037 0.000 1.201 152 Q HN 0.738 nan 8.270 nan 0.000 0.426 153 A N 3.380 126.226 122.820 0.043 0.000 2.540 153 A HA 0.393 4.713 4.320 0.000 0.000 0.239 153 A C 0.595 178.222 177.584 0.072 0.000 1.061 153 A CA 0.495 52.559 52.037 0.045 0.000 0.758 153 A CB 0.097 19.121 19.000 0.041 0.000 0.991 153 A HN 0.898 nan 8.150 nan 0.000 0.502 154 G N -0.032 108.818 108.800 0.082 0.000 2.684 154 G HA2 0.526 4.486 3.960 0.000 0.000 0.255 154 G HA3 0.526 4.486 3.960 0.000 0.000 0.255 154 G C 0.125 175.124 174.900 0.165 0.000 1.219 154 G CA 0.377 45.562 45.100 0.140 0.000 0.901 154 G HN 2.035 nan 8.290 nan 0.000 0.548 155 V N -3.488 116.580 119.914 0.257 0.000 3.159 155 V HA 0.653 4.773 4.120 0.000 0.000 0.308 155 V C -0.265 175.999 176.094 0.284 0.000 1.190 155 V CA -1.387 61.036 62.300 0.205 0.000 1.037 155 V CB 1.231 33.139 31.823 0.141 0.000 1.060 155 V HN 0.850 nan 8.190 nan 0.000 0.437 156 c N 2.045 120.676 118.600 0.050 0.000 2.452 156 c HA 0.486 5.056 4.570 0.000 0.000 0.379 156 c C 2.004 175.767 174.090 -0.545 0.000 1.275 156 c CA 0.172 56.370 56.329 -0.218 0.000 2.056 156 c CB 0.456 42.855 42.510 -0.185 0.000 2.506 156 c HN 1.127 nan 8.230 nan 0.000 0.560 157 R N 1.543 121.264 120.500 -1.298 0.000 2.105 157 R HA -0.150 4.190 4.340 0.000 0.000 0.239 157 R C 1.956 177.963 176.300 -0.489 0.000 1.135 157 R CA 2.309 57.807 56.100 -1.004 0.000 0.967 157 R CB -0.339 29.192 30.300 -1.281 0.000 0.861 157 R HN 0.938 nan 8.270 nan 0.000 0.442 158 T N -2.383 111.916 114.554 -0.426 0.000 3.113 158 T HA 0.011 4.361 4.350 0.000 0.000 0.263 158 T C 0.471 175.044 174.700 -0.212 0.000 1.143 158 T CA 1.036 62.972 62.100 -0.274 0.000 1.090 158 T CB -0.507 68.190 68.868 -0.284 0.000 0.922 158 T HN 0.623 nan 8.240 nan 0.000 0.521 159 N N -0.147 118.431 118.700 -0.204 0.000 2.863 159 N HA -0.159 4.581 4.740 0.000 0.000 0.245 159 N C -0.303 175.145 175.510 -0.104 0.000 1.001 159 N CA 0.919 53.893 53.050 -0.127 0.000 0.901 159 N CB -1.149 37.282 38.487 -0.094 0.000 1.124 159 N HN 0.559 nan 8.380 nan 0.000 0.582 160 K N 0.724 121.039 120.400 -0.141 0.000 2.118 160 K HA 0.220 4.540 4.320 0.000 0.000 0.240 160 K C 0.478 177.075 176.600 -0.004 0.000 1.035 160 K CA -0.473 55.764 56.287 -0.083 0.000 0.899 160 K CB 0.366 32.742 32.500 -0.205 0.000 1.085 160 K HN -0.032 nan 8.250 nan 0.000 0.498 161 Q N 1.937 121.781 119.800 0.074 0.000 2.281 161 Q HA 0.071 4.411 4.340 0.000 0.000 0.267 161 Q C -0.993 175.062 176.000 0.091 0.000 1.053 161 Q CA -0.071 55.679 55.803 -0.089 0.000 0.905 161 Q CB 0.249 28.689 28.738 -0.498 0.000 1.195 161 Q HN 0.369 nan 8.270 nan 0.000 0.398 162 L N 7.518 128.754 121.223 0.021 0.000 2.525 162 L HA 0.208 4.548 4.340 0.000 0.000 0.278 162 L C -2.146 174.664 176.870 -0.100 0.000 1.218 162 L CA -0.874 53.976 54.840 0.017 0.000 0.878 162 L CB 0.183 42.254 42.059 0.019 0.000 1.127 162 L HN 0.648 nan 8.230 nan 0.000 0.492 163 P HA -0.026 nan 4.420 nan 0.000 0.263 163 P C -0.465 176.576 177.300 -0.430 0.000 1.175 163 P CA 0.276 62.812 63.100 -0.940 0.000 0.761 163 P CB 0.422 31.651 31.700 -0.785 0.000 0.794 164 D N 0.728 120.895 120.400 -0.388 0.000 2.289 164 D HA -0.027 4.613 4.640 0.000 0.000 0.207 164 D C 0.369 176.545 176.300 -0.207 0.000 0.966 164 D CA 1.366 55.261 54.000 -0.175 0.000 0.868 164 D CB 0.065 40.834 40.800 -0.050 0.000 0.943 164 D HN 0.338 nan 8.370 nan 0.000 0.514 165 N N 0.677 119.224 118.700 -0.255 0.000 2.410 165 N HA 0.201 4.941 4.740 0.000 0.000 0.287 165 N C -2.858 172.579 175.510 -0.122 0.000 1.044 165 N CA -1.799 51.120 53.050 -0.218 0.000 0.881 165 N CB 2.560 40.902 38.487 -0.242 0.000 1.405 165 N HN -0.269 nan 8.380 nan 0.000 0.490 166 P HA 0.166 nan 4.420 nan 0.000 0.274 166 P C -0.578 176.581 177.300 -0.236 0.000 1.237 166 P CA -0.375 62.613 63.100 -0.186 0.000 0.793 166 P CB 0.941 32.563 31.700 -0.129 0.000 0.977 167 R N 1.403 121.653 120.500 -0.418 0.000 2.489 167 R HA 0.208 4.548 4.340 0.000 0.000 0.287 167 R C -0.581 175.517 176.300 -0.336 0.000 1.053 167 R CA -0.318 55.506 56.100 -0.462 0.000 1.036 167 R CB -0.244 29.544 30.300 -0.854 0.000 0.966 167 R HN 0.382 nan 8.270 nan 0.000 0.432 168 L N 4.455 125.580 121.223 -0.164 0.000 2.319 168 L HA 0.635 4.975 4.340 0.000 0.000 0.281 168 L C -1.285 175.563 176.870 -0.037 0.000 1.005 168 L CA 0.042 54.839 54.840 -0.073 0.000 0.828 168 L CB 1.474 43.545 42.059 0.021 0.000 1.227 168 L HN 0.798 nan 8.230 nan 0.000 0.415 169 A N 4.455 127.258 122.820 -0.028 0.000 2.532 169 A HA 0.882 5.202 4.320 0.000 0.000 0.290 169 A C -1.967 175.625 177.584 0.014 0.000 1.143 169 A CA -0.598 51.443 52.037 0.006 0.000 0.728 169 A CB 1.428 20.431 19.000 0.005 0.000 1.317 169 A HN 0.527 nan 8.150 nan 0.000 0.414 170 L N 0.833 122.059 121.223 0.004 0.000 2.349 170 L HA 0.506 4.846 4.340 0.000 0.000 0.278 170 L C -0.293 176.541 176.870 -0.059 0.000 0.996 170 L CA 0.116 54.922 54.840 -0.056 0.000 0.825 170 L CB 1.324 43.361 42.059 -0.036 0.000 1.243 170 L HN 0.682 nan 8.230 nan 0.000 0.412 171 L N 1.429 122.593 121.223 -0.099 0.000 2.472 171 L HA 0.235 4.575 4.340 0.000 0.000 0.260 171 L C 1.311 178.134 176.870 -0.079 0.000 1.209 171 L CA 0.056 54.853 54.840 -0.072 0.000 0.817 171 L CB 0.592 42.605 42.059 -0.076 0.000 1.106 171 L HN 0.670 nan 8.230 nan 0.000 0.479 172 S N -0.972 114.699 115.700 -0.048 0.000 2.562 172 S HA -0.014 4.456 4.470 0.000 0.000 0.221 172 S C -0.060 174.512 174.600 -0.046 0.000 0.975 172 S CA 0.116 58.293 58.200 -0.038 0.000 0.918 172 S CB -0.467 62.722 63.200 -0.018 0.000 0.772 172 S HN 0.810 nan 8.310 nan 0.000 0.531 173 D N -0.060 120.304 120.400 -0.060 0.000 2.727 173 D HA 0.350 4.990 4.640 0.000 0.000 0.264 173 D C 0.270 176.516 176.300 -0.090 0.000 1.101 173 D CA -0.516 53.449 54.000 -0.057 0.000 1.122 173 D CB 0.302 41.081 40.800 -0.036 0.000 1.390 173 D HN 0.012 nan 8.370 nan 0.000 0.606 174 T N -2.918 111.594 114.554 -0.071 0.000 3.252 174 T HA 0.361 4.711 4.350 0.000 0.000 0.286 174 T C 0.109 174.781 174.700 -0.046 0.000 1.013 174 T CA -0.426 61.622 62.100 -0.086 0.000 0.914 174 T CB -0.669 68.159 68.868 -0.067 0.000 1.131 174 T HN 0.224 nan 8.240 nan 0.000 0.529 175 V N 3.228 123.122 119.914 -0.034 0.000 2.732 175 V HA 0.378 4.498 4.120 0.000 0.000 0.297 175 V C -2.182 173.909 176.094 -0.005 0.000 1.060 175 V CA -2.057 60.236 62.300 -0.012 0.000 1.038 175 V CB 1.121 32.938 31.823 -0.009 0.000 1.003 175 V HN 0.268 nan 8.190 nan 0.000 0.481 176 P HA 0.267 nan 4.420 nan 0.000 0.268 176 P C -0.535 176.780 177.300 0.025 0.000 1.205 176 P CA 0.275 63.392 63.100 0.027 0.000 0.771 176 P CB 0.408 32.130 31.700 0.037 0.000 0.858 177 T N 1.114 115.690 114.554 0.036 0.000 2.894 177 T HA 0.560 4.910 4.350 0.000 0.000 0.309 177 T C -0.904 173.832 174.700 0.060 0.000 1.208 177 T CA -0.542 61.579 62.100 0.035 0.000 1.016 177 T CB 1.372 70.253 68.868 0.022 0.000 1.192 177 T HN 0.120 nan 8.240 nan 0.000 0.491 178 S N 0.980 116.712 115.700 0.054 0.000 2.549 178 S HA 0.812 5.282 4.470 0.000 0.000 0.280 178 S C -0.630 173.998 174.600 0.047 0.000 1.109 178 S CA -0.835 57.409 58.200 0.074 0.000 0.905 178 S CB 1.767 65.010 63.200 0.071 0.000 1.081 178 S HN 0.833 nan 8.310 nan 0.000 0.477 179 V N 0.728 120.676 119.914 0.057 0.000 2.864 179 V HA 0.766 4.886 4.120 0.000 0.000 0.314 179 V C -1.363 174.738 176.094 0.012 0.000 1.073 179 V CA -1.032 61.265 62.300 -0.004 0.000 0.956 179 V CB 1.704 33.478 31.823 -0.083 0.000 1.023 179 V HN 0.697 nan 8.190 nan 0.000 0.435 180 Q N 3.020 122.796 119.800 -0.040 0.000 2.290 180 Q HA 0.706 5.046 4.340 0.000 0.000 0.259 180 Q C -0.748 175.233 176.000 -0.031 0.000 0.941 180 Q CA -0.121 55.642 55.803 -0.066 0.000 0.912 180 Q CB 1.653 30.335 28.738 -0.092 0.000 1.244 180 Q HN 0.823 nan 8.270 nan 0.000 0.441 181 F N -0.591 119.288 119.950 -0.120 0.000 2.507 181 F HA 0.883 5.410 4.527 -0.000 0.000 0.327 181 F C -0.778 174.976 175.800 -0.077 0.000 1.068 181 F CA -1.489 56.424 58.000 -0.145 0.000 0.965 181 F CB 0.908 39.791 39.000 -0.196 0.000 1.192 181 F HN 0.162 nan 8.300 nan 0.000 0.476 182 V N 3.880 123.835 119.914 0.069 0.000 2.448 182 V HA 0.360 4.480 4.120 0.000 0.000 0.295 182 V C -0.249 175.839 176.094 -0.010 0.000 1.025 182 V CA -0.797 61.495 62.300 -0.014 0.000 0.859 182 V CB 1.525 33.328 31.823 -0.034 0.000 0.988 182 V HN 0.712 nan 8.190 nan 0.000 0.431 183 L N 8.014 129.190 121.223 -0.078 0.000 2.255 183 L HA 0.440 4.780 4.340 0.000 0.000 0.289 183 L C -2.169 174.599 176.870 -0.170 0.000 1.046 183 L CA -1.624 53.014 54.840 -0.338 0.000 0.816 183 L CB 1.635 43.321 42.059 -0.621 0.000 1.197 183 L HN 0.402 nan 8.230 nan 0.000 0.427 184 P HA 0.074 nan 4.420 nan 0.000 0.274 184 P C 0.685 178.084 177.300 0.166 0.000 1.237 184 P CA -0.276 62.859 63.100 0.059 0.000 0.793 184 P CB 1.162 32.892 31.700 0.051 0.000 0.977 185 G N 0.309 109.163 108.800 0.091 0.000 2.650 185 G HA2 0.076 4.036 3.960 0.000 0.000 0.214 185 G HA3 0.076 4.036 3.960 0.000 0.000 0.214 185 G C 0.281 175.213 174.900 0.053 0.000 1.136 185 G CA 0.473 45.622 45.100 0.081 0.000 0.789 185 G HN 0.765 nan 8.290 nan 0.000 0.536 186 S N -2.167 113.559 115.700 0.043 0.000 2.588 186 S HA 0.648 5.118 4.470 0.000 0.000 0.269 186 S C -1.186 173.415 174.600 0.002 0.000 1.157 186 S CA -0.432 57.776 58.200 0.014 0.000 0.824 186 S CB 1.930 65.134 63.200 0.007 0.000 1.126 186 S HN 0.358 nan 8.310 nan 0.000 0.464 187 S N 0.403 116.085 115.700 -0.030 0.000 2.776 187 S HA 0.644 5.114 4.470 0.000 0.000 0.284 187 S C 0.741 175.283 174.600 -0.096 0.000 1.160 187 S CA 0.580 58.742 58.200 -0.063 0.000 1.051 187 S CB 0.165 63.314 63.200 -0.085 0.000 1.037 187 S HN 2.537 nan 8.310 nan 0.000 0.485 188 G N 4.103 112.858 108.800 -0.076 0.000 2.622 188 G HA2 -0.385 3.575 3.960 0.000 0.000 0.307 188 G HA3 -0.385 3.575 3.960 0.000 0.000 0.307 188 G C 1.049 175.927 174.900 -0.037 0.000 1.226 188 G CA 1.366 46.426 45.100 -0.066 0.000 0.997 188 G HN 1.770 nan 8.290 nan 0.000 0.551 189 T N -1.676 112.864 114.554 -0.024 0.000 3.129 189 T HA 0.392 4.743 4.350 0.000 0.000 0.251 189 T C 1.007 175.725 174.700 0.031 0.000 1.117 189 T CA 1.568 63.677 62.100 0.015 0.000 1.034 189 T CB -0.122 68.772 68.868 0.043 0.000 0.968 189 T HN 0.768 nan 8.240 nan 0.000 0.526 190 T N 3.891 118.449 114.554 0.006 0.000 2.817 190 T HA 0.484 4.834 4.350 0.000 0.000 0.293 190 T C 0.002 174.710 174.700 0.014 0.000 0.964 190 T CA -0.668 61.455 62.100 0.038 0.000 1.085 190 T CB 0.736 69.615 68.868 0.017 0.000 0.921 190 T HN 0.136 nan 8.240 nan 0.000 0.502 191 I N 2.409 122.996 120.570 0.028 0.000 2.395 191 I HA 0.193 4.363 4.170 0.000 0.000 0.289 191 I C 0.196 176.304 176.117 -0.015 0.000 1.023 191 I CA -0.653 60.654 61.300 0.012 0.000 1.350 191 I CB 0.809 38.822 38.000 0.022 0.000 1.409 191 I HN 0.714 nan 8.210 nan 0.000 0.507 192 c N 4.988 123.564 118.600 -0.040 0.000 2.206 192 c HA 0.231 4.801 4.570 0.000 0.000 0.324 192 c C 1.714 175.741 174.090 -0.104 0.000 1.120 192 c CA -0.554 55.689 56.329 -0.144 0.000 1.546 192 c CB -0.522 41.871 42.510 -0.196 0.000 2.023 192 c HN 0.887 nan 8.230 nan 0.000 0.448 193 T N -1.322 113.178 114.554 -0.091 0.000 3.081 193 T HA 0.078 4.428 4.350 0.000 0.000 0.255 193 T C 0.414 175.064 174.700 -0.084 0.000 1.113 193 T CA 0.366 62.446 62.100 -0.034 0.000 1.082 193 T CB 0.084 68.959 68.868 0.012 0.000 0.939 193 T HN 0.813 nan 8.240 nan 0.000 0.506 194 K N -0.277 119.976 120.400 -0.245 0.000 2.607 194 K HA 0.351 4.671 4.320 0.000 0.000 0.287 194 K C -2.007 174.275 176.600 -0.531 0.000 0.996 194 K CA -0.945 55.090 56.287 -0.419 0.000 0.876 194 K CB 1.183 33.251 32.500 -0.721 0.000 1.496 194 K HN 0.170 nan 8.250 nan 0.000 0.415 195 H N 0.873 119.726 119.070 -0.362 0.000 2.600 195 H HA 0.346 4.902 4.556 -0.000 0.000 0.357 195 H C -1.091 174.129 175.328 -0.179 0.000 1.106 195 H CA -0.883 55.048 56.048 -0.196 0.000 1.193 195 H CB 2.581 32.251 29.762 -0.154 0.000 1.594 195 H HN 0.473 nan 8.280 nan 0.000 0.526 196 L N 3.826 125.091 121.223 0.069 0.000 2.265 196 L HA 0.380 4.720 4.340 0.000 0.000 0.288 196 L C -1.084 175.884 176.870 0.164 0.000 1.058 196 L CA -0.586 54.332 54.840 0.129 0.000 0.809 196 L CB 0.267 42.434 42.059 0.180 0.000 1.179 196 L HN 0.272 nan 8.230 nan 0.000 0.429 197 V N 6.324 126.308 119.914 0.117 0.000 2.623 197 V HA 0.482 4.602 4.120 0.000 0.000 0.304 197 V C -2.301 173.833 176.094 0.067 0.000 1.054 197 V CA -1.373 60.956 62.300 0.048 0.000 0.882 197 V CB 1.901 33.696 31.823 -0.047 0.000 1.002 197 V HN 0.671 nan 8.190 nan 0.000 0.424 198 P HA 0.366 nan 4.420 nan 0.000 0.284 198 P C -1.237 176.070 177.300 0.011 0.000 1.253 198 P CA -0.285 62.728 63.100 -0.145 0.000 0.800 198 P CB 1.097 32.673 31.700 -0.207 0.000 0.961 199 F N 4.205 123.987 119.950 -0.280 0.000 2.460 199 F HA 0.503 5.030 4.527 0.000 0.000 0.341 199 F C -1.187 174.427 175.800 -0.309 0.000 1.130 199 F CA -0.300 57.500 58.000 -0.334 0.000 0.962 199 F CB 0.764 39.453 39.000 -0.518 0.000 1.171 199 F HN 0.338 nan 8.300 nan 0.000 0.436 200 c N 4.862 122.937 118.600 -0.875 0.000 2.889 200 c HA 0.876 5.446 4.570 0.000 0.000 0.307 200 c C -1.120 172.409 174.090 -0.934 0.000 1.251 200 c CA -0.921 54.866 56.329 -0.903 0.000 1.593 200 c CB 1.311 43.346 42.510 -0.791 0.000 2.104 200 c HN 0.857 nan 8.230 nan 0.000 0.476 201 Y N -1.552 118.127 120.300 -1.035 0.000 2.677 201 Y HA 0.747 5.297 4.550 -0.000 0.000 0.334 201 Y C -1.732 173.392 175.900 -1.292 0.000 1.196 201 Y CA -1.583 55.905 58.100 -1.021 0.000 1.059 201 Y CB 0.400 38.304 38.460 -0.926 0.000 1.315 201 Y HN 0.479 nan 8.280 nan 0.000 0.455 202 L N 3.926 124.156 121.223 -1.655 0.000 2.265 202 L HA 0.418 4.758 4.340 0.000 0.000 0.289 202 L C -0.285 175.909 176.870 -1.126 0.000 1.033 202 L CA -0.701 53.293 54.840 -1.409 0.000 0.814 202 L CB 0.780 41.897 42.059 -1.570 0.000 1.203 202 L HN 0.815 nan 8.230 nan 0.000 0.423 203 N N 1.916 120.244 118.700 -0.619 0.000 2.495 203 N HA 0.174 4.914 4.740 0.000 0.000 0.294 203 N C -0.308 175.195 175.510 -0.012 0.000 1.276 203 N CA -0.558 52.293 53.050 -0.332 0.000 0.973 203 N CB 0.145 38.408 38.487 -0.374 0.000 1.143 203 N HN 0.619 nan 8.380 nan 0.000 0.589 204 H N -1.599 117.572 119.070 0.169 0.000 2.882 204 H HA 0.058 4.614 4.556 0.000 0.000 0.340 204 H C 0.806 176.245 175.328 0.184 0.000 1.195 204 H CA 0.802 56.934 56.048 0.140 0.000 1.152 204 H CB -1.636 28.155 29.762 0.049 0.000 1.590 204 H HN 1.175 nan 8.280 nan 0.000 0.421 205 G N -1.202 107.757 108.800 0.266 0.000 2.760 205 G HA2 -0.222 3.739 3.960 0.000 0.000 0.246 205 G HA3 -0.222 3.739 3.960 0.000 0.000 0.246 205 G C 0.650 175.679 174.900 0.216 0.000 1.359 205 G CA -0.406 44.810 45.100 0.194 0.000 0.861 205 G HN 1.298 nan 8.290 nan 0.000 0.541 206 c N -1.539 117.163 118.600 0.170 0.000 2.745 206 c HA 0.674 5.244 4.570 0.000 0.000 0.387 206 c C 0.566 174.827 174.090 0.285 0.000 1.312 206 c CA -0.318 56.127 56.329 0.193 0.000 2.204 206 c CB -0.023 42.578 42.510 0.152 0.000 2.686 206 c HN 1.339 nan 8.230 nan 0.000 0.705 207 F N 0.719 120.741 119.950 0.119 0.000 2.493 207 F HA 0.451 4.978 4.527 0.000 0.000 0.329 207 F C 0.354 176.297 175.800 0.239 0.000 1.126 207 F CA -0.193 57.852 58.000 0.076 0.000 0.937 207 F CB 1.468 40.301 39.000 -0.279 0.000 1.146 207 F HN 0.806 nan 8.300 nan 0.000 0.442 208 T N 4.021 118.547 114.554 -0.048 0.000 2.814 208 T HA 0.386 4.736 4.350 0.000 0.000 0.297 208 T C -0.353 174.484 174.700 0.229 0.000 0.956 208 T CA 0.025 62.174 62.100 0.081 0.000 1.123 208 T CB 0.813 69.672 68.868 -0.015 0.000 0.902 208 T HN 0.677 nan 8.240 nan 0.000 0.528 209 T N 1.891 116.624 114.554 0.299 0.000 3.435 209 T HA 0.491 4.842 4.350 0.000 0.000 0.344 209 T C 0.255 175.048 174.700 0.156 0.000 1.211 209 T CA 0.262 62.539 62.100 0.295 0.000 1.104 209 T CB 0.373 69.504 68.868 0.439 0.000 1.196 209 T HN 1.113 nan 8.240 nan 0.000 0.471 210 G N 2.627 111.497 108.800 0.116 0.000 2.363 210 G HA2 0.295 4.255 3.960 0.000 0.000 0.286 210 G HA3 0.295 4.255 3.960 0.000 0.000 0.286 210 G C 1.066 176.002 174.900 0.061 0.000 0.975 210 G CA 1.141 46.284 45.100 0.072 0.000 1.309 210 G HN 2.112 nan 8.290 nan 0.000 0.491 211 G N -1.124 107.714 108.800 0.063 0.000 2.348 211 G HA2 0.515 4.475 3.960 0.000 0.000 0.199 211 G HA3 0.515 4.475 3.960 0.000 0.000 0.199 211 G C 0.267 175.205 174.900 0.063 0.000 1.235 211 G CA 1.235 46.368 45.100 0.056 0.000 1.264 211 G HN 2.734 nan 8.290 nan 0.000 0.543 212 S N -2.234 113.506 115.700 0.066 0.000 2.745 212 S HA 0.047 4.517 4.470 0.000 0.000 0.862 212 S C -0.559 174.105 174.600 0.105 0.000 0.711 212 S CA 0.657 58.901 58.200 0.073 0.000 1.596 212 S CB -1.209 62.029 63.200 0.064 0.000 1.138 212 S HN 2.304 nan 8.310 nan 0.000 0.498 213 c N 8.025 126.688 118.600 0.104 0.000 2.227 213 c HA 0.579 5.149 4.570 0.000 0.000 0.333 213 c C 0.442 174.630 174.090 0.164 0.000 1.145 213 c CA -0.362 56.050 56.329 0.138 0.000 1.643 213 c CB -1.684 40.890 42.510 0.105 0.000 2.185 213 c HN 0.686 nan 8.230 nan 0.000 0.497 214 L N 8.111 129.482 121.223 0.245 0.000 2.312 214 L HA 0.397 4.737 4.340 0.000 0.000 0.281 214 L C -1.945 175.096 176.870 0.285 0.000 1.070 214 L CA -1.702 53.282 54.840 0.241 0.000 0.805 214 L CB 0.996 43.187 42.059 0.220 0.000 1.174 214 L HN 0.356 nan 8.230 nan 0.000 0.434 215 P HA -0.046 nan 4.420 nan 0.000 0.266 215 P C -0.992 176.379 177.300 0.120 0.000 1.195 215 P CA 0.199 63.316 63.100 0.029 0.000 0.768 215 P CB 0.264 31.910 31.700 -0.090 0.000 0.838 216 F N 3.226 123.093 119.950 -0.138 0.000 2.313 216 F HA 0.568 5.095 4.527 -0.000 0.000 0.369 216 F C 0.385 176.102 175.800 -0.138 0.000 1.109 216 F CA 0.160 58.073 58.000 -0.146 0.000 1.132 216 F CB 0.469 39.269 39.000 -0.334 0.000 1.291 216 F HN 0.282 nan 8.300 nan 0.000 0.496 217 G N 5.704 114.489 108.800 -0.026 0.000 2.737 217 G HA2 0.555 4.515 3.960 0.000 0.000 0.290 217 G HA3 0.555 4.515 3.960 0.000 0.000 0.290 217 G C -1.783 173.209 174.900 0.152 0.000 1.482 217 G CA -0.634 44.559 45.100 0.156 0.000 1.017 217 G HN 0.754 nan 8.290 nan 0.000 0.529 218 V N -0.199 119.860 119.914 0.243 0.000 3.130 218 V HA 0.998 5.118 4.120 0.000 0.000 0.310 218 V C -0.278 176.038 176.094 0.369 0.000 1.158 218 V CA -0.819 61.623 62.300 0.236 0.000 1.029 218 V CB 1.661 33.567 31.823 0.138 0.000 1.057 218 V HN 1.483 nan 8.190 nan 0.000 0.436 219 S N 0.932 116.855 115.700 0.372 0.000 2.552 219 S HA 0.747 5.217 4.470 0.000 0.000 0.272 219 S C -1.919 172.951 174.600 0.449 0.000 1.150 219 S CA -0.700 57.647 58.200 0.246 0.000 0.849 219 S CB 1.504 64.751 63.200 0.079 0.000 1.113 219 S HN 0.938 nan 8.310 nan 0.000 0.458 220 Y N 0.747 121.174 120.300 0.211 0.000 2.331 220 Y HA 0.757 5.307 4.550 0.000 0.000 0.338 220 Y C -0.076 176.037 175.900 0.355 0.000 0.992 220 Y CA -1.605 56.715 58.100 0.367 0.000 1.121 220 Y CB 1.443 40.156 38.460 0.422 0.000 1.184 220 Y HN 0.678 nan 8.280 nan 0.000 0.469 221 V N 2.531 122.760 119.914 0.524 0.000 2.925 221 V HA 0.812 4.932 4.120 0.000 0.000 0.311 221 V C -0.390 175.904 176.094 0.332 0.000 1.104 221 V CA -0.855 61.713 62.300 0.448 0.000 0.954 221 V CB 1.969 33.988 31.823 0.328 0.000 1.022 221 V HN 0.815 nan 8.190 nan 0.000 0.427 222 S N 0.637 116.502 115.700 0.274 0.000 2.819 222 S HA 0.449 4.919 4.470 0.000 0.000 0.299 222 S C 0.109 174.746 174.600 0.062 0.000 1.192 222 S CA -0.446 57.763 58.200 0.015 0.000 0.847 222 S CB 1.625 64.629 63.200 -0.327 0.000 1.224 222 S HN 0.481 nan 8.310 nan 0.000 0.537 223 D N 1.123 121.515 120.400 -0.014 0.000 2.221 223 D HA 0.051 4.691 4.640 0.000 0.000 0.204 223 D C 1.328 177.658 176.300 0.050 0.000 0.982 223 D CA 1.535 55.541 54.000 0.009 0.000 0.857 223 D CB -0.087 40.698 40.800 -0.024 0.000 0.934 223 D HN 0.392 nan 8.370 nan 0.000 0.475 224 S N -1.737 114.012 115.700 0.081 0.000 2.578 224 S HA 0.237 4.707 4.470 0.000 0.000 0.231 224 S C -0.482 174.294 174.600 0.293 0.000 0.994 224 S CA -0.608 57.676 58.200 0.140 0.000 0.956 224 S CB 0.133 63.398 63.200 0.108 0.000 0.870 224 S HN 0.139 nan 8.310 nan 0.000 0.494 225 F N 1.236 121.273 119.950 0.144 0.000 2.635 225 F HA 0.527 5.054 4.527 0.000 0.000 0.314 225 F C -1.927 174.045 175.800 0.285 0.000 1.119 225 F CA -0.902 57.243 58.000 0.242 0.000 1.000 225 F CB 1.229 40.458 39.000 0.382 0.000 1.278 225 F HN 0.075 nan 8.300 nan 0.000 0.446 226 Y N 6.298 126.318 120.300 -0.467 0.000 2.433 226 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 226 Y C -2.294 173.313 175.900 -0.488 0.000 1.026 226 Y CA -1.046 56.897 58.100 -0.262 0.000 1.037 226 Y CB 1.479 39.847 38.460 -0.154 0.000 1.245 226 Y HN 0.632 nan 8.280 nan 0.000 0.443 227 Y N 4.427 124.100 120.300 -1.046 0.000 2.401 227 Y HA 0.710 5.260 4.550 0.000 0.000 0.330 227 Y C -0.537 174.592 175.900 -1.285 0.000 1.071 227 Y CA -0.488 57.022 58.100 -0.983 0.000 1.049 227 Y CB 2.080 40.146 38.460 -0.656 0.000 1.239 227 Y HN 0.857 nan 8.280 nan 0.000 0.437 228 G N 2.866 111.002 108.800 -1.105 0.000 2.684 228 G HA2 0.473 4.433 3.960 0.000 0.000 0.290 228 G HA3 0.473 4.433 3.960 0.000 0.000 0.290 228 G C -2.749 172.096 174.900 -0.093 0.000 1.425 228 G CA -0.802 44.005 45.100 -0.488 0.000 0.822 228 G HN 0.559 nan 8.290 nan 0.000 0.482 229 Y N -0.156 120.174 120.300 0.050 0.000 2.504 229 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 229 Y C -2.108 173.830 175.900 0.062 0.000 1.023 229 Y CA -1.374 56.663 58.100 -0.106 0.000 1.020 229 Y CB 2.430 40.545 38.460 -0.574 0.000 1.282 229 Y HN 0.760 nan 8.280 nan 0.000 0.454 230 Y N 5.071 124.811 120.300 -0.934 0.000 2.442 230 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 230 Y C -2.104 173.372 175.900 -0.706 0.000 1.100 230 Y CA -0.709 57.054 58.100 -0.562 0.000 1.034 230 Y CB 1.512 39.837 38.460 -0.225 0.000 1.285 230 Y HN 0.736 nan 8.280 nan 0.000 0.440 231 D N 4.159 124.005 120.400 -0.923 0.000 2.764 231 D HA 0.517 5.157 4.640 0.000 0.000 0.227 231 D C -0.920 175.123 176.300 -0.428 0.000 1.347 231 D CA 0.108 53.817 54.000 -0.485 0.000 0.953 231 D CB 1.939 42.619 40.800 -0.199 0.000 1.476 231 D HN 0.680 nan 8.370 nan 0.000 0.585 232 A N 2.530 125.194 122.820 -0.260 0.000 2.470 232 A HA 0.245 4.565 4.320 0.000 0.000 0.251 232 A C 0.602 178.203 177.584 0.029 0.000 1.245 232 A CA -0.093 51.895 52.037 -0.081 0.000 0.932 232 A CB 0.019 19.037 19.000 0.030 0.000 1.037 232 A HN 0.417 nan 8.150 nan 0.000 0.522 233 T N 3.914 118.490 114.554 0.036 0.000 2.831 233 T HA 0.281 4.631 4.350 0.000 0.000 0.291 233 T C -2.406 172.332 174.700 0.064 0.000 0.981 233 T CA -0.265 61.869 62.100 0.056 0.000 1.174 233 T CB 0.350 69.255 68.868 0.060 0.000 0.929 233 T HN 0.222 nan 8.240 nan 0.000 0.532 234 P HA 0.114 nan 4.420 nan 0.000 0.271 234 P C -0.234 177.091 177.300 0.041 0.000 1.233 234 P CA -0.506 62.625 63.100 0.052 0.000 0.789 234 P CB 0.473 32.198 31.700 0.042 0.000 0.951 235 Q N 1.155 120.975 119.800 0.032 0.000 2.256 235 Q HA 0.195 4.535 4.340 0.000 0.000 0.254 235 Q C 1.398 177.398 176.000 0.001 0.000 0.916 235 Q CA -0.332 55.476 55.803 0.008 0.000 0.932 235 Q CB 0.834 29.567 28.738 -0.008 0.000 1.207 235 Q HN 0.433 nan 8.270 nan 0.000 0.426 236 I N 0.065 120.630 120.570 -0.009 0.000 2.045 236 I HA -0.125 4.045 4.170 0.000 0.000 0.233 236 I C 1.199 177.311 176.117 -0.009 0.000 1.048 236 I CA 1.281 62.576 61.300 -0.008 0.000 1.313 236 I CB -0.785 37.206 38.000 -0.015 0.000 1.043 236 I HN 0.484 nan 8.210 nan 0.000 0.393 237 G N -0.612 108.178 108.800 -0.016 0.000 2.563 237 G HA2 0.234 4.194 3.960 0.000 0.000 0.283 237 G HA3 0.234 4.194 3.960 0.000 0.000 0.283 237 G C 0.699 175.592 174.900 -0.012 0.000 1.309 237 G CA 0.186 45.278 45.100 -0.013 0.000 1.022 237 G HN 0.345 nan 8.290 nan 0.000 0.501 238 S N -1.234 114.460 115.700 -0.009 0.000 2.507 238 S HA -0.047 4.423 4.470 0.000 0.000 0.235 238 S C 1.510 176.102 174.600 -0.013 0.000 0.988 238 S CA 1.282 59.478 58.200 -0.007 0.000 0.944 238 S CB -0.865 62.333 63.200 -0.002 0.000 0.762 238 S HN 0.955 nan 8.310 nan 0.000 0.526 239 T N 0.344 114.886 114.554 -0.020 0.000 2.899 239 T HA 0.473 4.823 4.350 0.000 0.000 0.295 239 T C -0.427 174.241 174.700 -0.052 0.000 1.033 239 T CA -0.677 61.405 62.100 -0.030 0.000 1.084 239 T CB 1.397 70.247 68.868 -0.030 0.000 0.979 239 T HN 0.377 nan 8.240 nan 0.000 0.532 240 E N 0.670 120.827 120.200 -0.072 0.000 2.274 240 E HA 0.430 4.780 4.350 0.000 0.000 0.269 240 E C -1.618 174.854 176.600 -0.213 0.000 0.891 240 E CA -0.626 55.682 56.400 -0.152 0.000 0.784 240 E CB 1.809 31.428 29.700 -0.134 0.000 1.225 240 E HN 0.655 nan 8.360 nan 0.000 0.412 241 S N 3.770 119.275 115.700 -0.325 0.000 2.502 241 S HA 0.515 4.985 4.470 0.000 0.000 0.304 241 S C -1.342 173.035 174.600 -0.371 0.000 1.097 241 S CA -0.595 57.483 58.200 -0.203 0.000 1.045 241 S CB 0.686 63.836 63.200 -0.083 0.000 1.019 241 S HN 0.539 nan 8.310 nan 0.000 0.481 242 H N 2.387 121.594 119.070 0.230 0.000 2.768 242 H HA 0.460 5.016 4.556 0.000 0.000 0.371 242 H C -1.378 174.055 175.328 0.176 0.000 1.151 242 H CA -0.739 55.380 56.048 0.119 0.000 1.165 242 H CB 1.714 31.385 29.762 -0.152 0.000 1.722 242 H HN 0.546 nan 8.280 nan 0.000 0.543 243 D N 0.916 121.389 120.400 0.122 0.000 2.248 243 D HA 0.108 4.748 4.640 0.000 0.000 0.246 243 D C -0.539 175.690 176.300 -0.119 0.000 1.027 243 D CA -0.442 53.600 54.000 0.070 0.000 0.853 243 D CB 1.637 42.416 40.800 -0.035 0.000 1.243 243 D HN 0.400 nan 8.370 nan 0.000 0.462 244 Y N 1.969 122.215 120.300 -0.091 0.000 2.486 244 Y HA 0.364 4.914 4.550 -0.000 0.000 0.348 244 Y C -0.761 174.858 175.900 -0.467 0.000 1.000 244 Y CA -0.037 57.916 58.100 -0.245 0.000 1.253 244 Y CB 0.371 38.905 38.460 0.124 0.000 1.140 244 Y HN 0.045 nan 8.280 nan 0.000 0.526 245 V N 5.586 125.007 119.914 -0.822 0.000 2.680 245 V HA 0.476 4.596 4.120 0.000 0.000 0.309 245 V C -0.690 174.843 176.094 -0.936 0.000 1.052 245 V CA -0.914 60.884 62.300 -0.837 0.000 0.908 245 V CB 1.610 32.838 31.823 -0.992 0.000 1.001 245 V HN 0.850 nan 8.190 nan 0.000 0.431 246 c N 2.204 120.466 118.600 -0.562 0.000 2.712 246 c HA 0.638 5.208 4.570 0.000 0.000 0.308 246 c C -0.934 172.968 174.090 -0.314 0.000 1.201 246 c CA -0.901 55.137 56.329 -0.485 0.000 1.554 246 c CB 1.827 44.069 42.510 -0.447 0.000 2.117 246 c HN 0.855 nan 8.230 nan 0.000 0.480 247 D N 0.540 120.767 120.400 -0.288 0.000 2.350 247 D HA 0.390 5.030 4.640 0.000 0.000 0.245 247 D C -1.374 174.664 176.300 -0.436 0.000 1.036 247 D CA -0.164 53.732 54.000 -0.173 0.000 0.848 247 D CB 1.551 42.341 40.800 -0.017 0.000 1.307 247 D HN 0.484 nan 8.370 nan 0.000 0.469 248 Y N 0.985 121.301 120.300 0.026 0.000 2.369 248 Y HA 0.353 4.903 4.550 -0.000 0.000 0.337 248 Y C 0.310 176.215 175.900 0.009 0.000 0.961 248 Y CA -0.609 57.520 58.100 0.049 0.000 1.186 248 Y CB 0.928 39.449 38.460 0.102 0.000 1.139 248 Y HN 0.033 nan 8.280 nan 0.000 0.494 249 L N 4.004 125.274 121.223 0.079 0.000 2.334 249 L HA 0.439 4.779 4.340 0.000 0.000 0.275 249 L C -0.501 176.477 176.870 0.179 0.000 1.036 249 L CA -0.910 53.979 54.840 0.081 0.000 0.807 249 L CB 1.527 43.605 42.059 0.032 0.000 1.231 249 L HN 0.546 nan 8.230 nan 0.000 0.438 250 F N 3.766 123.765 119.950 0.082 0.000 2.411 250 F HA 0.568 5.095 4.527 0.000 0.000 0.355 250 F C -0.366 175.504 175.800 0.116 0.000 1.117 250 F CA -0.346 57.709 58.000 0.091 0.000 1.139 250 F CB 0.690 39.740 39.000 0.083 0.000 1.120 250 F HN 0.371 nan 8.300 nan 0.000 0.493 251 M N 5.388 124.938 119.600 -0.085 0.000 2.378 251 M HA 0.275 4.755 4.480 0.000 0.000 0.289 251 M C -0.847 175.387 176.300 -0.109 0.000 1.136 251 M CA -0.666 54.575 55.300 -0.098 0.000 0.917 251 M CB 2.614 34.953 32.600 -0.435 0.000 1.669 251 M HN 0.553 nan 8.290 nan 0.000 0.461 252 E N 3.502 123.768 120.200 0.110 0.000 2.374 252 E HA 0.272 4.622 4.350 0.000 0.000 0.260 252 E C -2.224 174.496 176.600 0.200 0.000 1.101 252 E CA -1.613 54.877 56.400 0.151 0.000 0.907 252 E CB 0.373 30.206 29.700 0.221 0.000 1.014 252 E HN 0.277 nan 8.360 nan 0.000 0.427 253 P HA 0.055 nan 4.420 nan 0.000 0.267 253 P C -0.047 177.307 177.300 0.090 0.000 1.200 253 P CA 0.286 63.488 63.100 0.171 0.000 0.772 253 P CB 0.752 32.551 31.700 0.166 0.000 0.855 254 G N 0.746 109.571 108.800 0.041 0.000 2.362 254 G HA2 0.161 4.121 3.960 0.000 0.000 0.288 254 G HA3 0.161 4.121 3.960 0.000 0.000 0.288 254 G C -1.434 173.377 174.900 -0.149 0.000 1.305 254 G CA -0.702 44.342 45.100 -0.093 0.000 0.910 254 G HN 0.497 nan 8.290 nan 0.000 0.518 255 T N 0.612 114.977 114.554 -0.316 0.000 2.837 255 T HA 0.697 5.047 4.350 0.000 0.000 0.285 255 T C -1.058 173.276 174.700 -0.610 0.000 0.984 255 T CA 0.225 62.128 62.100 -0.329 0.000 1.049 255 T CB 0.905 69.634 68.868 -0.231 0.000 0.947 255 T HN 0.418 nan 8.240 nan 0.000 0.472 256 Y N 0.991 120.895 120.300 -0.660 0.000 2.576 256 Y HA 0.432 4.982 4.550 -0.000 0.000 0.346 256 Y C 0.378 175.900 175.900 -0.630 0.000 1.018 256 Y CA -1.388 56.264 58.100 -0.747 0.000 1.050 256 Y CB 1.636 39.305 38.460 -1.320 0.000 1.280 256 Y HN 0.431 nan 8.280 nan 0.000 0.474 257 N N 1.210 119.841 118.700 -0.115 0.000 2.455 257 N HA 0.499 5.239 4.740 0.000 0.000 0.280 257 N C -0.982 174.691 175.510 0.270 0.000 1.055 257 N CA -0.356 52.721 53.050 0.045 0.000 0.961 257 N CB 1.670 40.214 38.487 0.095 0.000 1.121 257 N HN 0.716 nan 8.380 nan 0.000 0.476 258 A N 1.808 124.862 122.820 0.390 0.000 2.294 258 A HA 0.500 4.820 4.320 0.000 0.000 0.316 258 A C -0.043 177.744 177.584 0.339 0.000 1.359 258 A CA -0.409 51.948 52.037 0.533 0.000 0.956 258 A CB 0.049 19.359 19.000 0.518 0.000 1.155 258 A HN 0.496 nan 8.150 nan 0.000 0.544 259 S N 0.793 116.690 115.700 0.328 0.000 2.593 259 S HA 0.804 5.274 4.470 0.000 0.000 0.297 259 S C 0.048 174.770 174.600 0.203 0.000 1.112 259 S CA -0.490 57.844 58.200 0.223 0.000 1.043 259 S CB 1.738 65.061 63.200 0.206 0.000 1.054 259 S HN 0.851 nan 8.310 nan 0.000 0.516 260 T N -0.248 114.390 114.554 0.140 0.000 2.916 260 T HA 0.355 4.705 4.350 0.000 0.000 0.305 260 T C 0.880 175.635 174.700 0.092 0.000 1.119 260 T CA -0.548 61.613 62.100 0.103 0.000 1.008 260 T CB 1.151 70.044 68.868 0.041 0.000 1.129 260 T HN 0.487 nan 8.240 nan 0.000 0.480 261 V N 1.022 121.002 119.914 0.111 0.000 2.970 261 V HA 0.589 4.709 4.120 0.000 0.000 0.260 261 V C 0.981 177.110 176.094 0.058 0.000 1.100 261 V CA 1.169 63.541 62.300 0.119 0.000 1.122 261 V CB -1.119 30.845 31.823 0.236 0.000 0.721 261 V HN 1.354 nan 8.190 nan 0.000 0.483 262 G N -0.879 107.923 108.800 0.004 0.000 2.352 262 G HA2 0.422 4.382 3.960 0.000 0.000 0.303 262 G HA3 0.422 4.382 3.960 0.000 0.000 0.303 262 G C -0.309 174.458 174.900 -0.222 0.000 1.593 262 G CA 0.345 45.402 45.100 -0.072 0.000 0.963 262 G HN 0.557 nan 8.290 nan 0.000 0.685 263 K N -1.020 119.199 120.400 -0.302 0.000 9.188 263 K HA -0.249 4.071 4.320 0.000 0.000 0.503 263 K C 0.158 176.394 176.600 -0.608 0.000 0.367 263 K CA 2.677 58.622 56.287 -0.570 0.000 1.958 263 K CB -1.990 29.913 32.500 -0.995 0.000 0.698 263 K HN 0.982 nan 8.250 nan 0.000 1.029 264 F N 1.238 121.015 119.950 -0.287 0.000 2.404 264 F HA 0.532 5.059 4.527 0.000 0.000 0.345 264 F C 0.312 175.941 175.800 -0.286 0.000 1.110 264 F CA -0.869 56.888 58.000 -0.405 0.000 1.130 264 F CB 1.166 39.610 39.000 -0.927 0.000 1.129 264 F HN 0.118 nan 8.300 nan 0.000 0.500 265 L N 4.504 125.720 121.223 -0.012 0.000 2.381 265 L HA 0.728 5.068 4.340 0.000 0.000 0.274 265 L C -1.286 175.604 176.870 0.033 0.000 0.988 265 L CA -0.553 54.315 54.840 0.047 0.000 0.824 265 L CB 1.739 43.861 42.059 0.105 0.000 1.263 265 L HN 0.390 nan 8.230 nan 0.000 0.410 266 V N 6.157 126.118 119.914 0.077 0.000 2.444 266 V HA 0.587 4.707 4.120 0.000 0.000 0.294 266 V C -1.157 175.055 176.094 0.198 0.000 1.022 266 V CA -0.500 61.813 62.300 0.021 0.000 0.850 266 V CB 1.309 33.100 31.823 -0.054 0.000 0.992 266 V HN 0.720 nan 8.190 nan 0.000 0.426 267 Y N 4.490 124.779 120.300 -0.018 0.000 2.544 267 Y HA 0.841 5.391 4.550 -0.000 0.000 0.342 267 Y C -3.155 172.521 175.900 -0.372 0.000 1.062 267 Y CA -3.344 54.604 58.100 -0.254 0.000 1.023 267 Y CB 1.902 40.218 38.460 -0.240 0.000 1.308 267 Y HN 0.420 nan 8.280 nan 0.000 0.457 268 P HA 0.151 nan 4.420 nan 0.000 0.275 268 P C 0.267 177.431 177.300 -0.227 0.000 1.227 268 P CA -0.041 62.814 63.100 -0.408 0.000 0.781 268 P CB 1.837 33.176 31.700 -0.601 0.000 0.906 269 T N -0.807 113.639 114.554 -0.181 0.000 2.975 269 T HA 0.275 4.625 4.350 0.000 0.000 0.257 269 T C 0.398 175.026 174.700 -0.119 0.000 1.003 269 T CA 0.058 62.099 62.100 -0.098 0.000 0.932 269 T CB 0.150 68.963 68.868 -0.091 0.000 1.087 269 T HN 0.330 nan 8.240 nan 0.000 0.512 270 K N 1.142 121.443 120.400 -0.164 0.000 2.512 270 K HA 0.696 5.016 4.320 0.000 0.000 0.263 270 K C -1.257 175.238 176.600 -0.176 0.000 0.966 270 K CA -0.791 55.392 56.287 -0.172 0.000 0.851 270 K CB 2.458 34.833 32.500 -0.208 0.000 1.395 270 K HN 0.260 nan 8.250 nan 0.000 0.440 271 S N -0.079 115.529 115.700 -0.152 0.000 2.607 271 S HA 0.443 4.913 4.470 0.000 0.000 0.273 271 S C -1.513 173.008 174.600 -0.131 0.000 1.148 271 S CA -0.902 57.252 58.200 -0.078 0.000 0.833 271 S CB 0.504 63.745 63.200 0.068 0.000 1.130 271 S HN 0.499 nan 8.310 nan 0.000 0.470 272 Y N 0.850 121.190 120.300 0.066 0.000 2.477 272 Y HA 0.395 4.945 4.550 0.000 0.000 0.349 272 Y C 0.994 176.875 175.900 -0.030 0.000 0.977 272 Y CA -0.472 57.657 58.100 0.048 0.000 1.214 272 Y CB 0.651 39.145 38.460 0.058 0.000 1.124 272 Y HN 0.904 nan 8.280 nan 0.000 0.521 273 c N 7.389 126.021 118.600 0.054 0.000 2.576 273 c HA 0.572 5.142 4.570 0.000 0.000 0.401 273 c C -0.241 173.814 174.090 -0.057 0.000 1.314 273 c CA -0.704 55.524 56.329 -0.169 0.000 1.855 273 c CB -1.619 40.822 42.510 -0.114 0.000 2.537 273 c HN 0.821 nan 8.230 nan 0.000 0.578 274 M N 5.888 125.399 119.600 -0.149 0.000 2.530 274 M HA 0.412 4.892 4.480 0.000 0.000 0.307 274 M C -0.594 175.672 176.300 -0.056 0.000 1.161 274 M CA -0.501 54.776 55.300 -0.038 0.000 0.903 274 M CB 2.057 34.642 32.600 -0.026 0.000 1.711 274 M HN 0.792 nan 8.290 nan 0.000 0.451 275 D N 0.516 120.924 120.400 0.012 0.000 2.507 275 D HA 0.487 5.127 4.640 0.000 0.000 0.280 275 D C -0.736 175.583 176.300 0.032 0.000 1.219 275 D CA -0.335 53.676 54.000 0.017 0.000 1.085 275 D CB 0.631 41.456 40.800 0.041 0.000 1.134 275 D HN 0.434 nan 8.370 nan 0.000 0.583 276 T N -0.332 114.246 114.554 0.041 0.000 2.824 276 T HA 0.529 4.879 4.350 0.000 0.000 0.282 276 T C -0.337 174.391 174.700 0.047 0.000 0.993 276 T CA -0.763 61.368 62.100 0.052 0.000 0.967 276 T CB 0.845 69.750 68.868 0.062 0.000 0.960 276 T HN 0.494 nan 8.240 nan 0.000 0.441 277 M N 1.924 121.550 119.600 0.045 0.000 2.578 277 M HA 0.661 5.141 4.480 0.000 0.000 0.321 277 M C -0.283 176.037 176.300 0.033 0.000 1.182 277 M CA -0.737 54.584 55.300 0.034 0.000 0.965 277 M CB 1.398 34.013 32.600 0.025 0.000 1.694 277 M HN 0.083 nan 8.290 nan 0.000 0.461 278 N N 2.681 121.398 118.700 0.029 0.000 2.346 278 N HA 0.346 5.086 4.740 0.000 0.000 0.225 278 N C -0.668 174.856 175.510 0.024 0.000 1.144 278 N CA 0.080 53.148 53.050 0.029 0.000 0.837 278 N CB -0.443 38.062 38.487 0.030 0.000 1.069 278 N HN 0.744 nan 8.380 nan 0.000 0.487 279 I N -3.776 116.804 120.570 0.017 0.000 2.934 279 I HA 0.552 4.722 4.170 0.000 0.000 0.306 279 I C -0.888 175.231 176.117 0.004 0.000 1.110 279 I CA -0.770 60.535 61.300 0.009 0.000 1.019 279 I CB 2.335 40.333 38.000 -0.002 0.000 1.227 279 I HN -0.338 nan 8.210 nan 0.000 0.434 280 T N 3.739 118.293 114.554 -0.000 0.000 2.791 280 T HA 0.588 4.938 4.350 0.000 0.000 0.288 280 T C -0.472 174.203 174.700 -0.042 0.000 0.999 280 T CA -0.421 61.678 62.100 -0.001 0.000 0.952 280 T CB 1.427 70.308 68.868 0.022 0.000 0.938 280 T HN 0.424 nan 8.240 nan 0.000 0.444 281 V N 6.466 126.329 119.914 -0.085 0.000 2.483 281 V HA 0.427 4.547 4.120 0.000 0.000 0.297 281 V C -2.235 173.767 176.094 -0.154 0.000 1.027 281 V CA -2.336 59.820 62.300 -0.240 0.000 0.855 281 V CB 1.722 33.315 31.823 -0.383 0.000 0.995 281 V HN 0.657 nan 8.190 nan 0.000 0.424 282 P HA 0.132 nan 4.420 nan 0.000 0.269 282 P C -0.116 177.216 177.300 0.053 0.000 1.209 282 P CA 0.259 63.376 63.100 0.028 0.000 0.776 282 P CB 1.038 32.792 31.700 0.091 0.000 0.876 283 V N 0.573 120.552 119.914 0.108 0.000 3.262 283 V HA 0.443 4.563 4.120 0.000 0.000 0.313 283 V C -0.108 176.073 176.094 0.144 0.000 1.070 283 V CA -0.547 61.869 62.300 0.193 0.000 1.049 283 V CB 0.405 32.415 31.823 0.312 0.000 1.157 283 V HN 0.453 nan 8.190 nan 0.000 0.454 284 Q N 0.804 120.757 119.800 0.254 0.000 2.340 284 Q HA 0.789 5.129 4.340 0.000 0.000 0.268 284 Q C -0.802 175.367 176.000 0.281 0.000 1.031 284 Q CA -0.562 55.382 55.803 0.234 0.000 0.804 284 Q CB 2.182 31.150 28.738 0.384 0.000 1.286 284 Q HN 1.199 nan 8.270 nan 0.000 0.448 285 A N 1.975 124.896 122.820 0.169 0.000 2.371 285 A HA 0.734 5.054 4.320 0.000 0.000 0.311 285 A C -0.949 176.845 177.584 0.351 0.000 1.068 285 A CA -0.561 51.637 52.037 0.268 0.000 0.744 285 A CB 1.338 20.343 19.000 0.009 0.000 1.239 285 A HN 0.467 nan 8.150 nan 0.000 0.435 286 V N 2.249 122.396 119.914 0.388 0.000 2.483 286 V HA 0.351 4.471 4.120 0.000 0.000 0.295 286 V C 0.356 176.689 176.094 0.398 0.000 1.035 286 V CA -0.677 61.772 62.300 0.248 0.000 0.896 286 V CB 1.538 33.380 31.823 0.033 0.000 0.986 286 V HN 1.043 nan 8.190 nan 0.000 0.447 287 Q N 3.035 122.976 119.800 0.236 0.000 2.269 287 Q HA 0.024 4.364 4.340 0.000 0.000 0.300 287 Q C -0.011 176.236 176.000 0.412 0.000 1.070 287 Q CA 0.919 56.946 55.803 0.374 0.000 0.957 287 Q CB 0.616 29.482 28.738 0.214 0.000 1.131 287 Q HN 0.855 nan 8.270 nan 0.000 0.377 288 S N 6.200 122.074 115.700 0.291 0.000 2.601 288 S HA 0.640 5.110 4.470 0.000 0.000 0.312 288 S C -0.607 173.972 174.600 -0.035 0.000 1.107 288 S CA -0.791 57.473 58.200 0.106 0.000 1.129 288 S CB -0.557 62.610 63.200 -0.056 0.000 0.982 288 S HN 0.603 nan 8.310 nan 0.000 0.469 289 I N 0.567 121.125 120.570 -0.020 0.000 3.174 289 I HA 0.774 4.944 4.170 0.000 0.000 0.313 289 I C -0.989 174.996 176.117 -0.220 0.000 1.155 289 I CA -1.695 59.552 61.300 -0.089 0.000 0.977 289 I CB 1.292 39.363 38.000 0.119 0.000 1.248 289 I HN 0.498 nan 8.210 nan 0.000 0.453 290 W N 1.421 122.719 121.300 -0.004 0.000 2.298 290 W HA 0.544 5.204 4.660 -0.000 0.000 0.358 290 W C 0.872 177.420 176.519 0.049 0.000 1.241 290 W CA -0.510 56.801 57.345 -0.057 0.000 1.385 290 W CB 1.166 30.671 29.460 0.075 0.000 1.225 290 W HN 0.662 nan 8.180 nan 0.000 0.654 291 S N -0.139 115.781 115.700 0.367 0.000 2.572 291 S HA -0.057 4.413 4.470 0.000 0.000 0.267 291 S C 0.792 175.516 174.600 0.206 0.000 1.361 291 S CA -0.134 58.244 58.200 0.298 0.000 1.009 291 S CB 0.739 64.088 63.200 0.249 0.000 0.888 291 S HN 0.668 nan 8.310 nan 0.000 0.553 292 E N 0.832 121.101 120.200 0.114 0.000 2.209 292 E HA -0.232 4.118 4.350 0.000 0.000 0.196 292 E C 2.179 178.754 176.600 -0.041 0.000 0.993 292 E CA 1.496 57.930 56.400 0.056 0.000 0.819 292 E CB -0.175 29.547 29.700 0.037 0.000 0.745 292 E HN 0.891 nan 8.360 nan 0.000 0.477 293 Q N -0.595 119.082 119.800 -0.204 0.000 2.451 293 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 293 Q C -0.094 175.578 176.000 -0.546 0.000 0.947 293 Q CA 0.403 55.966 55.803 -0.400 0.000 0.937 293 Q CB 0.092 28.492 28.738 -0.564 0.000 1.025 293 Q HN 0.236 nan 8.270 nan 0.000 0.511 294 Y N 0.454 120.738 120.300 -0.028 0.000 2.496 294 Y HA 0.607 5.157 4.550 0.000 0.000 0.331 294 Y C 0.037 175.966 175.900 0.048 0.000 1.140 294 Y CA -1.438 56.609 58.100 -0.090 0.000 1.166 294 Y CB 1.261 39.508 38.460 -0.355 0.000 1.249 294 Y HN 0.012 nan 8.280 nan 0.000 0.479 295 A N 1.862 124.811 122.820 0.215 0.000 2.347 295 A HA 0.515 4.835 4.320 0.000 0.000 0.287 295 A C -0.254 177.523 177.584 0.322 0.000 1.199 295 A CA -0.273 51.885 52.037 0.203 0.000 0.851 295 A CB -0.273 18.807 19.000 0.134 0.000 1.118 295 A HN 0.681 nan 8.150 nan 0.000 0.525 296 S N 1.019 116.889 115.700 0.283 0.000 2.758 296 S HA 0.658 5.128 4.470 0.000 0.000 0.292 296 S C -0.268 174.434 174.600 0.170 0.000 1.131 296 S CA -0.350 58.000 58.200 0.249 0.000 0.997 296 S CB 1.219 64.539 63.200 0.200 0.000 1.111 296 S HN 0.910 nan 8.310 nan 0.000 0.552 297 D N -1.354 119.125 120.400 0.132 0.000 2.614 297 D HA 0.457 5.098 4.640 0.000 0.000 0.264 297 D C -0.999 175.349 176.300 0.080 0.000 1.092 297 D CA -0.579 53.487 54.000 0.110 0.000 1.071 297 D CB 0.554 41.428 40.800 0.124 0.000 1.443 297 D HN 0.295 nan 8.370 nan 0.000 0.528 298 D N -1.546 118.888 120.400 0.056 0.000 2.559 298 D HA 0.371 5.011 4.640 0.000 0.000 0.234 298 D C 1.216 177.490 176.300 -0.044 0.000 1.226 298 D CA -0.086 53.926 54.000 0.020 0.000 0.830 298 D CB 0.223 41.038 40.800 0.024 0.000 1.028 298 D HN 0.454 nan 8.370 nan 0.000 0.492 299 A N 0.406 123.207 122.820 -0.031 0.000 1.902 299 A HA -0.131 4.189 4.320 0.000 0.000 0.217 299 A C 2.004 179.504 177.584 -0.141 0.000 1.181 299 A CA 0.779 52.780 52.037 -0.059 0.000 0.623 299 A CB -0.354 18.631 19.000 -0.024 0.000 0.818 299 A HN 0.338 nan 8.150 nan 0.000 0.443 300 I N 0.064 120.520 120.570 -0.191 0.000 2.179 300 I HA -0.202 3.968 4.170 0.000 0.000 0.242 300 I C 2.716 178.562 176.117 -0.453 0.000 1.088 300 I CA 1.673 62.823 61.300 -0.250 0.000 1.357 300 I CB -2.001 35.922 38.000 -0.128 0.000 1.051 300 I HN 0.355 nan 8.210 nan 0.000 0.409 301 G N 0.129 108.504 108.800 -0.708 0.000 2.422 301 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 301 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 301 G C 1.528 176.063 174.900 -0.609 0.000 1.146 301 G CA 0.302 44.619 45.100 -1.306 0.000 0.769 301 G HN 0.325 nan 8.290 nan 0.000 0.547 302 Q N 0.348 119.965 119.800 -0.304 0.000 2.172 302 Q HA 0.117 4.457 4.340 0.000 0.000 0.200 302 Q C 2.808 178.747 176.000 -0.103 0.000 0.964 302 Q CA 1.275 56.984 55.803 -0.156 0.000 0.855 302 Q CB -0.486 28.204 28.738 -0.079 0.000 0.918 302 Q HN 0.473 nan 8.270 nan 0.000 0.444 303 A N -0.437 122.334 122.820 -0.081 0.000 1.975 303 A HA -0.051 4.269 4.320 0.000 0.000 0.215 303 A C 1.316 179.025 177.584 0.209 0.000 1.170 303 A CA 0.431 52.514 52.037 0.077 0.000 0.656 303 A CB -0.268 18.765 19.000 0.055 0.000 0.821 303 A HN 0.390 nan 8.150 nan 0.000 0.449 304 c N 2.890 121.479 118.600 -0.018 0.000 2.210 304 c HA 0.476 5.046 4.570 0.000 0.000 0.377 304 c C -0.323 173.571 174.090 -0.328 0.000 1.037 304 c CA -0.911 55.296 56.329 -0.203 0.000 1.405 304 c CB -1.943 40.364 42.510 -0.339 0.000 1.802 304 c HN 0.249 nan 8.230 nan 0.000 0.495 305 K N 3.448 123.530 120.400 -0.529 0.000 2.259 305 K HA 0.629 4.949 4.320 0.000 0.000 0.249 305 K C 0.118 176.265 176.600 -0.755 0.000 0.942 305 K CA -0.204 55.771 56.287 -0.521 0.000 0.816 305 K CB 1.748 34.052 32.500 -0.327 0.000 1.155 305 K HN 0.652 nan 8.250 nan 0.000 0.428 306 A N 3.110 125.702 122.820 -0.380 0.000 2.555 306 A HA 0.147 4.467 4.320 0.000 0.000 0.233 306 A C -1.314 176.139 177.584 -0.218 0.000 1.060 306 A CA -0.333 51.547 52.037 -0.261 0.000 0.759 306 A CB -0.310 18.622 19.000 -0.113 0.000 0.995 306 A HN 0.504 nan 8.150 nan 0.000 0.506 307 P HA 0.079 nan 4.420 nan 0.000 0.262 307 P C 0.201 177.507 177.300 0.010 0.000 1.304 307 P CA 0.670 63.762 63.100 -0.013 0.000 0.859 307 P CB -0.093 31.648 31.700 0.068 0.000 1.310 308 Y N -2.166 118.139 120.300 0.007 0.000 2.481 308 Y HA 0.462 5.012 4.550 0.000 0.000 0.258 308 Y C 0.745 176.633 175.900 -0.019 0.000 1.103 308 Y CA -0.977 57.126 58.100 0.006 0.000 1.287 308 Y CB -0.629 37.840 38.460 0.015 0.000 1.108 308 Y HN -0.097 nan 8.280 nan 0.000 0.529 309 c N 1.516 119.911 118.600 -0.341 0.000 2.783 309 c HA 0.660 5.230 4.570 0.000 0.000 0.312 309 c C -0.789 173.153 174.090 -0.246 0.000 1.182 309 c CA -1.293 54.872 56.329 -0.274 0.000 1.432 309 c CB 0.587 42.844 42.510 -0.421 0.000 1.933 309 c HN 0.343 nan 8.230 nan 0.000 0.473 310 I N 5.304 125.768 120.570 -0.177 0.000 2.328 310 I HA 0.305 4.475 4.170 0.000 0.000 0.287 310 I C -0.580 175.326 176.117 -0.353 0.000 1.012 310 I CA -0.198 60.956 61.300 -0.243 0.000 1.195 310 I CB 0.725 38.590 38.000 -0.226 0.000 1.350 310 I HN 0.512 nan 8.210 nan 0.000 0.464 311 F N 7.827 127.503 119.950 -0.457 0.000 2.411 311 F HA 0.394 4.921 4.527 -0.000 0.000 0.350 311 F C -0.872 174.675 175.800 -0.422 0.000 1.114 311 F CA -0.771 57.014 58.000 -0.359 0.000 1.135 311 F CB 0.482 39.365 39.000 -0.195 0.000 1.120 311 F HN 0.222 nan 8.300 nan 0.000 0.495 312 Y N 5.228 125.203 120.300 -0.542 0.000 2.593 312 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 312 Y C 0.445 175.872 175.900 -0.787 0.000 0.986 312 Y CA -0.905 56.882 58.100 -0.521 0.000 1.262 312 Y CB -0.034 38.141 38.460 -0.475 0.000 1.098 312 Y HN 0.520 nan 8.280 nan 0.000 0.506 313 N N 2.459 120.781 118.700 -0.630 0.000 2.424 313 N HA 0.189 4.930 4.740 0.000 0.000 0.257 313 N C -0.573 174.908 175.510 -0.048 0.000 1.250 313 N CA -0.363 52.403 53.050 -0.473 0.000 0.946 313 N CB 0.748 39.105 38.487 -0.216 0.000 1.175 313 N HN 0.455 nan 8.380 nan 0.000 0.477 314 K N -0.290 120.112 120.400 0.004 0.000 2.172 314 K HA 0.164 4.484 4.320 0.000 0.000 0.276 314 K C 0.782 177.402 176.600 0.033 0.000 1.013 314 K CA -0.285 56.029 56.287 0.045 0.000 0.913 314 K CB 0.943 33.484 32.500 0.068 0.000 1.055 314 K HN 0.691 nan 8.250 nan 0.000 0.461 315 T N -2.378 112.180 114.554 0.005 0.000 3.051 315 T HA -0.038 4.312 4.350 0.000 0.000 0.255 315 T C 1.003 175.704 174.700 0.001 0.000 1.085 315 T CA 0.172 62.264 62.100 -0.014 0.000 1.109 315 T CB -0.041 68.790 68.868 -0.062 0.000 0.921 315 T HN 0.632 nan 8.240 nan 0.000 0.488 316 T N 0.284 114.841 114.554 0.006 0.000 2.944 316 T HA 0.680 5.030 4.350 0.000 0.000 0.284 316 T C -3.028 171.696 174.700 0.040 0.000 1.010 316 T CA -2.138 59.968 62.100 0.012 0.000 1.025 316 T CB 1.464 70.327 68.868 -0.009 0.000 1.079 316 T HN -0.085 nan 8.240 nan 0.000 0.516 317 P HA 0.169 nan 4.420 nan 0.000 0.274 317 P C -1.034 176.335 177.300 0.116 0.000 1.260 317 P CA -0.610 62.552 63.100 0.103 0.000 0.793 317 P CB 0.082 31.840 31.700 0.097 0.000 1.048 318 Y N 0.583 120.937 120.300 0.090 0.000 2.650 318 Y HA 0.159 4.709 4.550 0.000 0.000 0.342 318 Y C -0.232 175.721 175.900 0.087 0.000 1.110 318 Y CA 1.084 59.243 58.100 0.098 0.000 1.438 318 Y CB -0.339 38.197 38.460 0.126 0.000 1.181 318 Y HN 0.135 nan 8.280 nan 0.000 0.526 319 T N 5.914 120.446 114.554 -0.036 0.000 2.965 319 T HA 0.377 4.727 4.350 0.000 0.000 0.306 319 T C -1.067 173.628 174.700 -0.008 0.000 0.991 319 T CA -0.656 61.462 62.100 0.030 0.000 1.001 319 T CB 0.757 69.625 68.868 0.001 0.000 0.984 319 T HN 0.276 nan 8.240 nan 0.000 0.446 320 V N 3.807 123.774 119.914 0.089 0.000 2.370 320 V HA 0.424 4.544 4.120 0.000 0.000 0.283 320 V C 1.358 177.492 176.094 0.068 0.000 1.023 320 V CA -0.528 61.826 62.300 0.090 0.000 0.857 320 V CB 1.385 33.318 31.823 0.183 0.000 0.985 320 V HN 1.095 nan 8.190 nan 0.000 0.443 321 T N -0.205 114.375 114.554 0.043 0.000 2.990 321 T HA 0.170 4.520 4.350 0.000 0.000 0.249 321 T C 0.702 175.427 174.700 0.041 0.000 1.039 321 T CA 0.157 62.280 62.100 0.038 0.000 1.036 321 T CB 0.040 68.922 68.868 0.022 0.000 0.994 321 T HN 0.430 nan 8.240 nan 0.000 0.489 322 N N 0.921 119.649 118.700 0.046 0.000 2.673 322 N HA 0.471 5.211 4.740 0.000 0.000 0.265 322 N C -0.513 175.034 175.510 0.061 0.000 1.709 322 N CA -0.211 52.866 53.050 0.045 0.000 0.792 322 N CB 0.950 39.456 38.487 0.032 0.000 1.286 322 N HN 0.553 nan 8.380 nan 0.000 0.506 323 G N -1.383 107.468 108.800 0.084 0.000 2.798 323 G HA2 0.344 4.304 3.960 0.000 0.000 0.286 323 G HA3 0.344 4.304 3.960 0.000 0.000 0.286 323 G C 0.622 175.588 174.900 0.110 0.000 1.389 323 G CA -0.321 44.847 45.100 0.113 0.000 0.894 323 G HN 0.144 nan 8.290 nan 0.000 0.488 324 S N -1.309 114.463 115.700 0.120 0.000 2.436 324 S HA 0.125 4.595 4.470 0.000 0.000 0.228 324 S C 0.583 175.240 174.600 0.094 0.000 1.014 324 S CA 1.524 59.768 58.200 0.074 0.000 0.950 324 S CB -0.332 62.876 63.200 0.014 0.000 0.784 324 S HN 0.878 nan 8.310 nan 0.000 0.504 325 D N -1.121 119.382 120.400 0.172 0.000 2.768 325 D HA 0.615 5.255 4.640 0.000 0.000 0.327 325 D C 0.491 176.925 176.300 0.224 0.000 1.302 325 D CA -0.245 53.862 54.000 0.178 0.000 0.897 325 D CB 0.602 41.504 40.800 0.171 0.000 1.420 325 D HN -0.003 nan 8.370 nan 0.000 0.494 326 A N -0.718 122.221 122.820 0.198 0.000 2.172 326 A HA -0.047 4.273 4.320 0.000 0.000 0.216 326 A C 1.070 178.811 177.584 0.262 0.000 1.154 326 A CA 0.823 52.989 52.037 0.214 0.000 0.701 326 A CB -0.731 18.373 19.000 0.174 0.000 0.789 326 A HN 0.489 nan 8.150 nan 0.000 0.465 327 N N -0.552 118.263 118.700 0.191 0.000 2.204 327 N HA 0.105 4.845 4.740 0.000 0.000 0.219 327 N C -1.159 174.135 175.510 -0.359 0.000 1.151 327 N CA 0.137 53.111 53.050 -0.127 0.000 0.867 327 N CB 0.346 38.811 38.487 -0.037 0.000 1.043 327 N HN 0.568 nan 8.380 nan 0.000 0.516 328 H N -0.931 118.306 119.070 0.278 0.000 3.108 328 H HA 0.451 5.007 4.556 0.000 0.000 0.329 328 H C 0.257 175.759 175.328 0.291 0.000 0.978 328 H CA -0.272 55.950 56.048 0.290 0.000 1.413 328 H CB 1.480 31.335 29.762 0.155 0.000 1.670 328 H HN 0.117 nan 8.280 nan 0.000 0.512 329 G N 2.865 111.893 108.800 0.380 0.000 2.629 329 G HA2 -0.197 3.763 3.960 0.000 0.000 0.154 329 G HA3 -0.197 3.763 3.960 0.000 0.000 0.154 329 G C -0.713 174.201 174.900 0.023 0.000 1.077 329 G CA -0.643 44.564 45.100 0.178 0.000 0.831 329 G HN 0.683 nan 8.290 nan 0.000 0.495 330 D N 0.033 120.303 120.400 -0.216 0.000 2.425 330 D HA 0.361 5.001 4.640 0.000 0.000 0.247 330 D C 1.321 177.482 176.300 -0.232 0.000 1.147 330 D CA -0.060 53.625 54.000 -0.524 0.000 0.879 330 D CB 0.712 40.853 40.800 -1.097 0.000 1.179 330 D HN 0.076 nan 8.370 nan 0.000 0.456 331 D N 2.783 123.087 120.400 -0.161 0.000 2.117 331 D HA -0.161 4.479 4.640 0.000 0.000 0.198 331 D C 1.441 177.687 176.300 -0.090 0.000 0.982 331 D CA 0.830 54.778 54.000 -0.087 0.000 0.828 331 D CB 0.044 40.812 40.800 -0.053 0.000 0.967 331 D HN 0.715 nan 8.370 nan 0.000 0.464 332 E N 0.605 120.739 120.200 -0.110 0.000 2.031 332 E HA -0.139 4.211 4.350 0.000 0.000 0.193 332 E C 2.147 178.686 176.600 -0.102 0.000 0.994 332 E CA 0.848 57.198 56.400 -0.083 0.000 0.800 332 E CB 0.151 29.811 29.700 -0.067 0.000 0.752 332 E HN -0.028 nan 8.360 nan 0.000 0.447 333 V N 1.179 121.002 119.914 -0.152 0.000 2.407 333 V HA -0.240 3.880 4.120 0.000 0.000 0.248 333 V C 2.467 178.462 176.094 -0.166 0.000 1.055 333 V CA 1.922 64.105 62.300 -0.195 0.000 1.049 333 V CB -0.552 31.127 31.823 -0.241 0.000 0.662 333 V HN 0.258 nan 8.190 nan 0.000 0.455 334 R N -0.987 119.446 120.500 -0.112 0.000 2.091 334 R HA -0.214 4.126 4.340 0.000 0.000 0.238 334 R C 2.270 178.548 176.300 -0.037 0.000 1.136 334 R CA 1.966 58.028 56.100 -0.064 0.000 0.959 334 R CB -0.397 29.881 30.300 -0.036 0.000 0.856 334 R HN 0.380 nan 8.270 nan 0.000 0.437 335 M N 0.300 119.884 119.600 -0.027 0.000 2.117 335 M HA -0.108 4.372 4.480 0.000 0.000 0.262 335 M C 1.951 178.284 176.300 0.056 0.000 1.065 335 M CA 1.748 57.066 55.300 0.031 0.000 1.114 335 M CB -0.090 32.514 32.600 0.007 0.000 1.361 335 M HN 0.068 nan 8.290 nan 0.000 0.408 336 M N -1.095 118.465 119.600 -0.066 0.000 2.108 336 M HA -0.226 4.254 4.480 0.000 0.000 0.261 336 M C 1.751 177.983 176.300 -0.114 0.000 1.066 336 M CA 1.362 56.562 55.300 -0.166 0.000 1.107 336 M CB -0.431 31.984 32.600 -0.309 0.000 1.356 336 M HN 0.222 nan 8.290 nan 0.000 0.406 337 M N -0.114 119.416 119.600 -0.116 0.000 2.557 337 M HA -0.104 4.376 4.480 0.000 0.000 0.259 337 M C 1.837 178.112 176.300 -0.041 0.000 1.086 337 M CA 1.112 56.358 55.300 -0.091 0.000 1.096 337 M CB -1.041 31.504 32.600 -0.091 0.000 1.424 337 M HN 0.279 nan 8.290 nan 0.000 0.488 338 Q N -0.207 119.589 119.800 -0.007 0.000 2.226 338 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 338 Q C 2.138 178.029 176.000 -0.181 0.000 0.975 338 Q CA 1.536 57.301 55.803 -0.063 0.000 0.866 338 Q CB -0.802 27.908 28.738 -0.048 0.000 0.915 338 Q HN 0.626 nan 8.270 nan 0.000 0.440 339 G N 0.971 109.710 108.800 -0.101 0.000 2.475 339 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 339 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 339 G C 1.408 176.183 174.900 -0.209 0.000 1.125 339 G CA 0.440 45.438 45.100 -0.170 0.000 0.755 339 G HN 0.324 nan 8.290 nan 0.000 0.565 340 L N -0.105 121.022 121.223 -0.161 0.000 2.551 340 L HA 0.155 4.495 4.340 0.000 0.000 0.228 340 L C 2.094 178.941 176.870 -0.039 0.000 1.153 340 L CA 0.136 54.884 54.840 -0.153 0.000 0.851 340 L CB -0.080 41.894 42.059 -0.143 0.000 0.959 340 L HN 0.205 nan 8.230 nan 0.000 0.451 341 L N -1.097 120.082 121.223 -0.073 0.000 2.607 341 L HA 0.128 4.468 4.340 0.000 0.000 0.228 341 L C 0.916 177.716 176.870 -0.117 0.000 1.123 341 L CA -0.090 54.728 54.840 -0.037 0.000 0.890 341 L CB -0.134 41.898 42.059 -0.045 0.000 1.103 341 L HN 0.133 nan 8.230 nan 0.000 0.468 342 R N 0.932 121.304 120.500 -0.215 0.000 2.500 342 R HA 0.132 4.472 4.340 0.000 0.000 0.275 342 R C 0.203 176.353 176.300 -0.251 0.000 1.051 342 R CA -0.679 55.277 56.100 -0.241 0.000 1.088 342 R CB 0.485 30.610 30.300 -0.292 0.000 1.063 342 R HN -0.100 nan 8.270 nan 0.000 0.511 343 N N 0.882 119.471 118.700 -0.185 0.000 2.427 343 N HA -0.028 4.712 4.740 0.000 0.000 0.269 343 N C -1.395 174.009 175.510 -0.176 0.000 1.235 343 N CA 0.548 53.502 53.050 -0.162 0.000 0.934 343 N CB 0.508 38.932 38.487 -0.104 0.000 1.121 343 N HN 0.396 nan 8.380 nan 0.000 0.480 344 S N 1.734 117.306 115.700 -0.214 0.000 2.538 344 S HA 0.411 4.881 4.470 0.000 0.000 0.288 344 S C 0.185 174.694 174.600 -0.151 0.000 1.108 344 S CA -0.714 57.369 58.200 -0.195 0.000 0.971 344 S CB 1.705 64.749 63.200 -0.260 0.000 1.041 344 S HN 0.527 nan 8.310 nan 0.000 0.483 345 S N 0.679 116.308 115.700 -0.118 0.000 2.632 345 S HA 0.241 4.711 4.470 0.000 0.000 0.237 345 S C -0.066 174.470 174.600 -0.106 0.000 1.037 345 S CA -0.210 57.938 58.200 -0.087 0.000 1.009 345 S CB 0.365 63.529 63.200 -0.060 0.000 0.974 345 S HN 0.801 nan 8.310 nan 0.000 0.544 346 c N 2.377 120.888 118.600 -0.147 0.000 2.608 346 c HA 0.717 5.287 4.570 0.000 0.000 0.325 346 c C -1.902 172.038 174.090 -0.250 0.000 1.147 346 c CA -0.802 55.419 56.329 -0.180 0.000 1.359 346 c CB 0.127 42.575 42.510 -0.103 0.000 1.912 346 c HN 0.273 nan 8.230 nan 0.000 0.466 347 I N 5.902 126.222 120.570 -0.417 0.000 2.436 347 I HA 0.673 4.843 4.170 0.000 0.000 0.289 347 I C 0.260 176.239 176.117 -0.231 0.000 1.010 347 I CA 0.275 61.332 61.300 -0.404 0.000 1.098 347 I CB 1.513 39.046 38.000 -0.779 0.000 1.266 347 I HN 0.976 nan 8.210 nan 0.000 0.434 348 S N 6.301 121.980 115.700 -0.035 0.000 2.656 348 S HA 0.648 5.118 4.470 0.000 0.000 0.273 348 S C -2.708 171.957 174.600 0.108 0.000 1.168 348 S CA -1.009 57.208 58.200 0.029 0.000 0.817 348 S CB 2.194 65.409 63.200 0.025 0.000 1.146 348 S HN 0.283 nan 8.310 nan 0.000 0.475 349 P HA 0.118 nan 4.420 nan 0.000 0.229 349 P C 0.832 178.294 177.300 0.270 0.000 1.160 349 P CA 0.860 63.984 63.100 0.040 0.000 0.777 349 P CB -0.001 31.700 31.700 0.001 0.000 0.814 350 Q N -0.671 119.272 119.800 0.238 0.000 2.378 350 Q HA 0.277 4.617 4.340 0.000 0.000 0.205 350 Q C 1.286 177.460 176.000 0.291 0.000 0.954 350 Q CA 0.953 56.910 55.803 0.257 0.000 0.901 350 Q CB -0.426 28.398 28.738 0.144 0.000 0.981 350 Q HN 0.237 nan 8.270 nan 0.000 0.483 351 G N -0.609 108.337 108.800 0.244 0.000 2.306 351 G HA2 -0.030 3.930 3.960 0.000 0.000 0.262 351 G HA3 -0.030 3.930 3.960 0.000 0.000 0.262 351 G C -0.930 173.995 174.900 0.042 0.000 1.263 351 G CA -0.456 44.704 45.100 0.099 0.000 1.088 351 G HN 0.422 nan 8.290 nan 0.000 0.489 352 S N -1.039 114.662 115.700 0.002 0.000 2.578 352 S HA 0.894 5.364 4.470 0.000 0.000 0.301 352 S C -0.024 174.563 174.600 -0.022 0.000 1.091 352 S CA 0.691 58.863 58.200 -0.048 0.000 1.032 352 S CB 1.940 65.074 63.200 -0.110 0.000 1.064 352 S HN 2.273 nan 8.310 nan 0.000 0.508 353 T N -0.845 113.675 114.554 -0.056 0.000 2.906 353 T HA 0.758 5.108 4.350 0.000 0.000 0.295 353 T C -3.191 171.464 174.700 -0.076 0.000 1.061 353 T CA -2.078 59.995 62.100 -0.045 0.000 1.000 353 T CB 1.616 70.469 68.868 -0.025 0.000 1.103 353 T HN 0.473 nan 8.240 nan 0.000 0.486 354 P HA 0.308 nan 4.420 nan 0.000 0.286 354 P C -0.304 176.957 177.300 -0.065 0.000 1.293 354 P CA -0.836 62.218 63.100 -0.076 0.000 0.770 354 P CB 0.386 32.044 31.700 -0.069 0.000 1.206 355 L N -0.104 121.082 121.223 -0.062 0.000 2.462 355 L HA 0.443 4.783 4.340 0.000 0.000 0.272 355 L C -0.147 176.681 176.870 -0.070 0.000 1.166 355 L CA 0.572 55.375 54.840 -0.062 0.000 0.880 355 L CB -1.165 40.862 42.059 -0.053 0.000 1.142 355 L HN 0.613 nan 8.230 nan 0.000 0.473 356 A N 4.523 127.290 122.820 -0.087 0.000 2.586 356 A HA 0.419 4.739 4.320 0.000 0.000 0.291 356 A C 0.170 177.642 177.584 -0.188 0.000 1.062 356 A CA -0.622 51.346 52.037 -0.115 0.000 0.666 356 A CB 0.498 19.451 19.000 -0.079 0.000 1.281 356 A HN 0.675 nan 8.150 nan 0.000 0.421 357 L N -0.625 120.406 121.223 -0.320 0.000 2.044 357 L HA 0.050 4.390 4.340 0.000 0.000 0.205 357 L C -0.099 176.384 176.870 -0.645 0.000 1.075 357 L CA 1.343 55.806 54.840 -0.628 0.000 0.747 357 L CB -0.264 41.144 42.059 -1.085 0.000 0.903 357 L HN 0.700 nan 8.230 nan 0.000 0.435 358 Y N -1.542 118.702 120.300 -0.092 0.000 2.462 358 Y HA 0.396 4.946 4.550 0.000 0.000 0.346 358 Y C 0.125 176.031 175.900 0.010 0.000 0.976 358 Y CA -1.045 57.031 58.100 -0.041 0.000 1.044 358 Y CB 1.781 40.215 38.460 -0.044 0.000 1.230 358 Y HN -0.274 nan 8.280 nan 0.000 0.455 359 S N 0.078 115.931 115.700 0.255 0.000 2.509 359 S HA 0.288 4.758 4.470 0.000 0.000 0.297 359 S C 0.897 175.656 174.600 0.264 0.000 1.118 359 S CA -0.136 58.190 58.200 0.209 0.000 1.074 359 S CB 0.794 64.125 63.200 0.218 0.000 1.038 359 S HN 0.832 nan 8.310 nan 0.000 0.498 360 T N 0.578 115.203 114.554 0.119 0.000 3.118 360 T HA 0.158 4.508 4.350 0.000 0.000 0.260 360 T C 0.371 175.305 174.700 0.390 0.000 1.139 360 T CA 0.441 62.558 62.100 0.028 0.000 1.085 360 T CB -0.578 68.221 68.868 -0.116 0.000 0.934 360 T HN 0.809 nan 8.240 nan 0.000 0.518 361 E N -0.009 120.445 120.200 0.424 0.000 2.413 361 E HA 0.486 4.836 4.350 0.000 0.000 0.277 361 E C -0.774 175.935 176.600 0.182 0.000 0.958 361 E CA -1.351 55.286 56.400 0.394 0.000 0.779 361 E CB 0.990 30.796 29.700 0.177 0.000 1.278 361 E HN -0.150 nan 8.360 nan 0.000 0.456 362 M N 1.920 121.350 119.600 -0.282 0.000 2.251 362 M HA 0.181 4.661 4.480 0.000 0.000 0.343 362 M C -0.219 175.794 176.300 -0.479 0.000 1.245 362 M CA 0.522 55.466 55.300 -0.594 0.000 1.061 362 M CB -0.405 31.660 32.600 -0.891 0.000 1.723 362 M HN 0.570 nan 8.290 nan 0.000 0.449 363 I N 3.921 124.220 120.570 -0.452 0.000 2.362 363 I HA 0.274 4.444 4.170 0.000 0.000 0.289 363 I C -0.693 175.184 176.117 -0.400 0.000 0.994 363 I CA -0.555 60.576 61.300 -0.281 0.000 1.158 363 I CB 1.058 39.004 38.000 -0.090 0.000 1.315 363 I HN 0.514 nan 8.210 nan 0.000 0.451 364 Y N 4.085 124.380 120.300 -0.008 0.000 2.612 364 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 364 Y C 0.576 176.471 175.900 -0.008 0.000 1.227 364 Y CA -0.796 57.294 58.100 -0.016 0.000 1.356 364 Y CB 0.725 39.169 38.460 -0.027 0.000 1.534 364 Y HN 0.381 nan 8.280 nan 0.000 0.576 365 E N 1.017 121.332 120.200 0.191 0.000 2.222 365 E HA 0.367 4.717 4.350 0.000 0.000 0.272 365 E C -2.560 174.067 176.600 0.045 0.000 0.982 365 E CA -2.034 54.421 56.400 0.091 0.000 0.842 365 E CB 0.957 30.701 29.700 0.074 0.000 1.144 365 E HN 0.279 nan 8.360 nan 0.000 0.397 366 P HA 0.193 nan 4.420 nan 0.000 0.279 366 P C -0.960 176.383 177.300 0.072 0.000 1.239 366 P CA -0.395 62.733 63.100 0.046 0.000 0.789 366 P CB 0.452 32.170 31.700 0.031 0.000 0.933 367 N N 0.633 119.390 118.700 0.094 0.000 2.357 367 N HA 0.641 5.381 4.740 0.000 0.000 0.284 367 N C -1.406 174.201 175.510 0.161 0.000 1.236 367 N CA -0.900 52.196 53.050 0.076 0.000 0.774 367 N CB 1.408 39.906 38.487 0.018 0.000 1.534 367 N HN 0.478 nan 8.380 nan 0.000 0.478 368 Y N -2.124 118.195 120.300 0.030 0.000 2.644 368 Y HA 0.891 5.442 4.550 0.000 0.000 0.338 368 Y C 0.502 176.414 175.900 0.021 0.000 1.119 368 Y CA -0.516 57.601 58.100 0.028 0.000 1.060 368 Y CB 0.856 39.336 38.460 0.034 0.000 1.294 368 Y HN 1.084 nan 8.280 nan 0.000 0.472 369 G N 0.418 109.328 108.800 0.184 0.000 2.545 369 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 369 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 369 G C -1.096 173.824 174.900 0.033 0.000 1.314 369 G CA -0.447 44.692 45.100 0.065 0.000 0.906 369 G HN 1.211 nan 8.290 nan 0.000 0.563 370 S N -0.804 114.896 115.700 -0.000 0.000 2.448 370 S HA 0.578 5.048 4.470 0.000 0.000 0.320 370 S C 0.087 174.671 174.600 -0.027 0.000 1.071 370 S CA -0.064 58.132 58.200 -0.006 0.000 1.113 370 S CB -0.171 63.023 63.200 -0.009 0.000 0.972 370 S HN 1.055 nan 8.310 nan 0.000 0.465 371 c N 6.544 125.133 118.600 -0.018 0.000 2.358 371 c HA 0.625 5.195 4.570 0.000 0.000 0.342 371 c C -2.042 172.039 174.090 -0.015 0.000 1.234 371 c CA -1.285 55.031 56.329 -0.021 0.000 1.969 371 c CB 0.709 43.212 42.510 -0.012 0.000 2.346 371 c HN 0.679 nan 8.230 nan 0.000 0.525 372 P HA 0.198 nan 4.420 nan 0.000 0.270 372 P C -0.824 176.513 177.300 0.061 0.000 1.223 372 P CA 0.014 63.107 63.100 -0.012 0.000 0.785 372 P CB 0.391 32.095 31.700 0.006 0.000 0.923 373 Q N 0.430 120.288 119.800 0.097 0.000 2.235 373 Q HA 0.356 4.696 4.340 0.000 0.000 0.256 373 Q C -0.466 175.773 176.000 0.399 0.000 0.951 373 Q CA -0.851 55.106 55.803 0.256 0.000 0.890 373 Q CB 1.223 30.186 28.738 0.375 0.000 1.279 373 Q HN 0.420 nan 8.270 nan 0.000 0.444 374 F N 2.880 122.968 119.950 0.230 0.000 2.590 374 F HA -0.145 4.382 4.527 0.000 0.000 0.389 374 F C 0.993 176.977 175.800 0.306 0.000 1.049 374 F CA -0.283 57.845 58.000 0.214 0.000 1.199 374 F CB 0.411 39.448 39.000 0.061 0.000 1.058 374 F HN 0.710 nan 8.300 nan 0.000 0.556 375 Y N 3.934 124.045 120.300 -0.314 0.000 2.256 375 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 375 Y C 1.680 177.338 175.900 -0.404 0.000 1.155 375 Y CA 1.467 59.381 58.100 -0.310 0.000 1.203 375 Y CB -0.837 37.408 38.460 -0.357 0.000 0.980 375 Y HN 0.491 nan 8.280 nan 0.000 0.530 376 K N 0.767 120.197 120.400 -1.616 0.000 2.209 376 K HA -0.057 4.263 4.320 0.000 0.000 0.204 376 K C 1.972 178.331 176.600 -0.402 0.000 1.048 376 K CA 1.414 57.083 56.287 -1.031 0.000 0.940 376 K CB -0.322 31.591 32.500 -0.977 0.000 0.729 376 K HN 0.420 nan 8.250 nan 0.000 0.451 377 L N -0.271 120.811 121.223 -0.235 0.000 2.261 377 L HA -0.144 4.196 4.340 0.000 0.000 0.216 377 L C 1.334 177.975 176.870 -0.382 0.000 1.114 377 L CA 1.143 55.853 54.840 -0.217 0.000 0.777 377 L CB -0.199 41.736 42.059 -0.207 0.000 0.910 377 L HN 0.101 nan 8.230 nan 0.000 0.440 378 F N -1.446 118.438 119.950 -0.110 0.000 2.641 378 F HA 0.125 4.652 4.527 0.000 0.000 0.302 378 F C 1.052 176.776 175.800 -0.126 0.000 1.098 378 F CA -0.634 57.323 58.000 -0.072 0.000 1.318 378 F CB 0.015 39.013 39.000 -0.004 0.000 1.035 378 F HN -0.042 nan 8.300 nan 0.000 0.551 379 D N 1.133 121.503 120.400 -0.050 0.000 2.390 379 D HA 0.006 4.646 4.640 0.000 0.000 0.249 379 D C 0.853 177.128 176.300 -0.042 0.000 1.144 379 D CA 0.518 54.477 54.000 -0.067 0.000 0.880 379 D CB 1.372 42.103 40.800 -0.116 0.000 1.182 379 D HN 0.228 nan 8.370 nan 0.000 0.451 380 T N -0.532 114.008 114.554 -0.023 0.000 3.174 380 T HA 0.036 4.386 4.350 0.000 0.000 0.269 380 T C 1.485 176.175 174.700 -0.016 0.000 1.017 380 T CA 0.027 62.120 62.100 -0.013 0.000 0.899 380 T CB -0.047 68.825 68.868 0.007 0.000 1.077 380 T HN 0.262 nan 8.240 nan 0.000 0.552 381 S N 0.815 116.501 115.700 -0.023 0.000 2.470 381 S HA 0.378 4.848 4.470 0.000 0.000 0.225 381 S C 2.164 176.754 174.600 -0.018 0.000 1.006 381 S CA 0.700 58.889 58.200 -0.019 0.000 0.934 381 S CB -0.675 62.513 63.200 -0.021 0.000 0.778 381 S HN 1.242 nan 8.310 nan 0.000 0.517 382 G N 1.661 110.448 108.800 -0.022 0.000 2.195 382 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 382 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 382 G C 0.826 175.713 174.900 -0.021 0.000 0.984 382 G CA 0.323 45.411 45.100 -0.020 0.000 0.633 382 G HN 0.491 nan 8.290 nan 0.000 0.525 383 N N 0.785 119.470 118.700 -0.024 0.000 2.300 383 N HA 0.066 4.806 4.740 0.000 0.000 0.179 383 N C 1.059 176.552 175.510 -0.027 0.000 1.016 383 N CA 1.179 54.216 53.050 -0.021 0.000 0.876 383 N CB 0.035 38.510 38.487 -0.019 0.000 0.979 383 N HN 0.585 nan 8.380 nan 0.000 0.432 384 E N 0.000 120.176 120.200 -0.040 0.000 2.725 384 E HA 0.000 4.350 4.350 0.000 0.000 0.291 384 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 384 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440