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 2q3e_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFEIKKICCI GAGYVGGPTC SVIAHMCPEI RVTVVDVNES RINAWNSPTL DATA SEQUENCE PIYEPGLKEV VESCRGKNLF FSTNIDDAIK EADLVFISVN TPTKTYGMGK DATA SEQUENCE GRAADLKYIE ACARRIVQNS NGYKIVTEKS TVPVRAAESI RRIFDANTKP DATA SEQUENCE NLNLQVLSNP EFLAEGTAIK DLKNPDRVLI GGDETPEGQR AVQALCAVYE DATA SEQUENCE HWVPREKILT TNTWSSELSK LAANAFLAQR ISSINSISAL CEATGADVEE DATA SEQUENCE VATAIGMDQR IGNKFLKASV GFGGSCFQKD VLNLVYLCEA LNLPEVARYW DATA SEQUENCE QQVIDMNDYQ RRRFASRIID SLFNTVTDKK IAILGFAFKK DTGDTRESSS DATA SEQUENCE IYISKYLMDE GAHLHIYDPK VPREQIVVDL SHXXXXXXDQ VSRLVTISKD DATA SEQUENCE PYEACDGAHA VVICTEWDMF KELDYERIHK KMLKPAFIFD GRRVLDGLHN DATA SEQUENCE ELQTIGFQIE TIGKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 F N 2.301 122.232 119.950 -0.031 0.000 2.543 2 F HA 0.524 5.373 4.527 0.536 0.000 0.375 2 F C 0.799 176.604 175.800 0.009 0.000 1.075 2 F CA 0.657 58.640 58.000 -0.028 0.000 1.225 2 F CB 0.549 39.525 39.000 -0.040 0.000 1.099 2 F HN 0.827 nan 8.300 nan 0.000 0.561 3 E N 7.232 127.005 120.200 -0.712 0.000 2.115 3 E HA 0.272 4.943 4.350 0.537 0.000 0.282 3 E C -0.639 175.490 176.600 -0.785 0.000 0.987 3 E CA -0.679 55.407 56.400 -0.523 0.000 0.797 3 E CB 0.658 30.182 29.700 -0.294 0.000 1.086 3 E HN 0.657 nan 8.360 nan 0.000 0.397 4 I N 5.397 125.742 120.570 -0.375 0.000 2.452 4 I HA 0.008 4.500 4.170 0.537 0.000 0.287 4 I C 1.125 177.155 176.117 -0.145 0.000 1.079 4 I CA 0.491 61.685 61.300 -0.177 0.000 1.387 4 I CB 0.631 38.629 38.000 -0.003 0.000 1.404 4 I HN 0.548 nan 8.210 nan 0.000 0.522 5 K N 5.047 125.376 120.400 -0.118 0.000 2.450 5 K HA 0.266 4.908 4.320 0.537 0.000 0.206 5 K C -0.159 176.414 176.600 -0.046 0.000 1.148 5 K CA 0.000 56.238 56.287 -0.082 0.000 1.014 5 K CB 0.763 33.209 32.500 -0.090 0.000 0.966 5 K HN 0.439 nan 8.250 nan 0.000 0.566 6 K N 1.612 121.994 120.400 -0.030 0.000 2.507 6 K HA 0.446 5.088 4.320 0.537 0.000 0.252 6 K C -1.024 175.562 176.600 -0.024 0.000 0.943 6 K CA -0.351 55.922 56.287 -0.023 0.000 0.808 6 K CB 2.321 34.808 32.500 -0.022 0.000 1.142 6 K HN -0.083 nan 8.250 nan 0.000 0.426 7 I N 2.373 122.930 120.570 -0.022 0.000 2.378 7 I HA 0.254 4.746 4.170 0.537 0.000 0.291 7 I C -0.347 175.769 176.117 -0.002 0.000 0.992 7 I CA -0.968 60.318 61.300 -0.022 0.000 1.154 7 I CB 1.594 39.607 38.000 0.021 0.000 1.315 7 I HN 0.620 nan 8.210 nan 0.000 0.448 8 C N 6.818 126.113 119.300 -0.008 0.000 2.329 8 C HA 0.644 5.426 4.460 0.537 0.000 0.329 8 C C -0.074 174.967 174.990 0.085 0.000 1.275 8 C CA -0.573 58.453 59.018 0.014 0.000 1.726 8 C CB 0.389 28.125 27.740 -0.008 0.000 2.291 8 C HN 0.951 nan 8.230 nan 0.000 0.514 9 C N 8.039 127.394 119.300 0.092 0.000 2.319 9 C HA 0.636 5.418 4.460 0.537 0.000 0.323 9 C C -0.235 174.802 174.990 0.079 0.000 1.277 9 C CA -0.691 58.416 59.018 0.149 0.000 1.517 9 C CB -0.774 27.028 27.740 0.104 0.000 2.206 9 C HN 0.843 nan 8.230 nan 0.000 0.486 10 I N 6.418 127.050 120.570 0.103 0.000 2.301 10 I HA 0.551 5.043 4.170 0.537 0.000 0.292 10 I C 0.839 177.002 176.117 0.076 0.000 1.046 10 I CA 0.776 62.125 61.300 0.081 0.000 1.282 10 I CB 0.511 38.565 38.000 0.090 0.000 1.409 10 I HN 1.061 nan 8.210 nan 0.000 0.484 11 G N 4.620 113.456 108.800 0.061 0.000 3.393 11 G HA2 0.160 4.442 3.960 0.537 0.000 0.676 11 G HA3 0.160 4.442 3.960 0.537 0.000 0.676 11 G C -0.442 174.489 174.900 0.051 0.000 1.224 11 G CA -0.415 44.719 45.100 0.058 0.000 1.109 11 G HN 0.891 nan 8.290 nan 0.000 0.519 12 A N 1.748 124.623 122.820 0.091 0.000 3.264 12 A HA 0.799 5.441 4.320 0.537 0.000 0.299 12 A C 1.294 179.046 177.584 0.280 0.000 1.272 12 A CA 1.037 53.133 52.037 0.098 0.000 1.030 12 A CB -0.173 18.899 19.000 0.119 0.000 1.102 12 A HN 1.939 nan 8.150 nan 0.000 0.615 13 G N -1.097 107.822 108.800 0.198 0.000 2.773 13 G HA2 0.360 4.642 3.960 0.537 0.000 0.186 13 G HA3 0.360 4.642 3.960 0.537 0.000 0.186 13 G C 0.463 175.506 174.900 0.237 0.000 1.411 13 G CA -0.172 45.069 45.100 0.235 0.000 1.054 13 G HN 0.320 nan 8.290 nan 0.000 0.579 14 Y N -1.011 119.387 120.300 0.164 0.000 2.509 14 Y HA 0.042 4.908 4.550 0.528 0.000 0.293 14 Y C 2.674 178.631 175.900 0.094 0.000 1.133 14 Y CA 0.527 58.714 58.100 0.145 0.000 1.283 14 Y CB 0.047 38.567 38.460 0.100 0.000 1.001 14 Y HN 0.050 nan 8.280 nan 0.000 0.555 15 V N -1.469 118.556 119.914 0.184 0.000 2.391 15 V HA -0.028 4.413 4.120 0.537 0.000 0.237 15 V C 2.488 178.579 176.094 -0.004 0.000 1.046 15 V CA 1.509 63.849 62.300 0.067 0.000 1.053 15 V CB -1.189 30.646 31.823 0.021 0.000 0.704 15 V HN 0.381 nan 8.190 nan 0.000 0.475 16 G N 0.454 109.245 108.800 -0.014 0.000 2.491 16 G HA2 -0.219 4.063 3.960 0.537 0.000 0.218 16 G HA3 -0.219 4.063 3.960 0.537 0.000 0.218 16 G C 1.626 176.428 174.900 -0.163 0.000 1.180 16 G CA 1.278 46.325 45.100 -0.088 0.000 0.774 16 G HN 0.591 nan 8.290 nan 0.000 0.562 17 G N 1.612 110.297 108.800 -0.191 0.000 2.480 17 G HA2 -0.104 4.178 3.960 0.537 0.000 0.216 17 G HA3 -0.104 4.178 3.960 0.537 0.000 0.216 17 G C 0.104 174.861 174.900 -0.238 0.000 1.200 17 G CA 1.407 46.205 45.100 -0.503 0.000 0.782 17 G HN 0.451 nan 8.290 nan 0.000 0.554 18 P HA -0.042 nan 4.420 nan 0.000 0.217 18 P C 2.341 179.613 177.300 -0.047 0.000 1.151 18 P CA 2.301 65.403 63.100 0.004 0.000 0.828 18 P CB -0.314 31.427 31.700 0.069 0.000 0.788 19 T N -3.360 111.153 114.554 -0.068 0.000 2.708 19 T HA -0.181 4.491 4.350 0.537 0.000 0.266 19 T C 1.972 176.602 174.700 -0.116 0.000 1.037 19 T CA 1.457 63.508 62.100 -0.081 0.000 1.146 19 T CB -1.664 67.108 68.868 -0.160 0.000 0.865 19 T HN 0.046 nan 8.240 nan 0.000 0.435 20 C N 1.525 120.724 119.300 -0.169 0.000 2.440 20 C HA 0.047 4.828 4.460 0.537 0.000 0.278 20 C C 3.413 178.300 174.990 -0.171 0.000 1.295 20 C CA 0.906 59.823 59.018 -0.168 0.000 1.738 20 C CB -1.417 26.187 27.740 -0.228 0.000 1.987 20 C HN 0.632 nan 8.230 nan 0.000 0.492 21 S N 0.800 116.404 115.700 -0.160 0.000 2.370 21 S HA -0.147 4.645 4.470 0.537 0.000 0.226 21 S C 1.897 176.422 174.600 -0.126 0.000 1.033 21 S CA 1.564 59.693 58.200 -0.118 0.000 1.011 21 S CB -0.328 62.843 63.200 -0.048 0.000 0.852 21 S HN 0.503 nan 8.310 nan 0.000 0.457 22 V N 1.956 121.775 119.914 -0.158 0.000 2.358 22 V HA -0.132 4.310 4.120 0.537 0.000 0.246 22 V C 2.049 177.899 176.094 -0.407 0.000 1.047 22 V CA 1.384 63.527 62.300 -0.263 0.000 1.035 22 V CB -0.657 31.012 31.823 -0.257 0.000 0.658 22 V HN 0.436 nan 8.190 nan 0.000 0.452 23 I N 0.606 120.997 120.570 -0.298 0.000 2.163 23 I HA -0.286 4.206 4.170 0.537 0.000 0.243 23 I C 2.689 178.684 176.117 -0.203 0.000 1.085 23 I CA 1.676 62.832 61.300 -0.240 0.000 1.347 23 I CB -0.610 37.375 38.000 -0.025 0.000 1.044 23 I HN 0.299 nan 8.210 nan 0.000 0.408 24 A N -0.023 122.705 122.820 -0.153 0.000 1.902 24 A HA -0.317 4.325 4.320 0.537 0.000 0.217 24 A C 2.187 179.701 177.584 -0.116 0.000 1.181 24 A CA 2.208 54.168 52.037 -0.129 0.000 0.623 24 A CB -1.037 17.881 19.000 -0.136 0.000 0.818 24 A HN 0.551 nan 8.150 nan 0.000 0.443 25 H N -1.110 117.833 119.070 -0.211 0.000 2.387 25 H HA -0.017 4.862 4.556 0.538 0.000 0.299 25 H C 1.721 176.934 175.328 -0.192 0.000 1.090 25 H CA 2.052 57.986 56.048 -0.189 0.000 1.332 25 H CB -0.026 29.614 29.762 -0.203 0.000 1.386 25 H HN 0.320 nan 8.280 nan 0.000 0.516 26 M N -0.787 118.650 119.600 -0.272 0.000 2.509 26 M HA 0.128 4.929 4.480 0.537 0.000 0.250 26 M C 0.198 176.437 176.300 -0.100 0.000 1.132 26 M CA 0.260 55.418 55.300 -0.235 0.000 1.080 26 M CB -0.176 32.171 32.600 -0.423 0.000 1.408 26 M HN 0.267 nan 8.290 nan 0.000 0.484 27 C N 2.375 121.573 119.300 -0.169 0.000 3.188 27 C HA 0.296 5.078 4.460 0.537 0.000 0.230 27 C C -1.020 173.891 174.990 -0.131 0.000 1.239 27 C CA -0.977 57.918 59.018 -0.205 0.000 1.494 27 C CB 0.253 27.774 27.740 -0.365 0.000 1.798 27 C HN 0.246 nan 8.230 nan 0.000 0.458 28 P HA -0.160 nan 4.420 nan 0.000 0.222 28 P C 1.264 178.540 177.300 -0.040 0.000 1.147 28 P CA 1.603 64.663 63.100 -0.066 0.000 0.790 28 P CB 0.245 31.911 31.700 -0.057 0.000 0.780 29 E N 0.337 120.520 120.200 -0.030 0.000 2.489 29 E HA 0.018 4.690 4.350 0.537 0.000 0.193 29 E C 0.372 176.951 176.600 -0.035 0.000 1.057 29 E CA -0.057 56.333 56.400 -0.018 0.000 0.866 29 E CB -0.444 29.261 29.700 0.008 0.000 0.916 29 E HN 0.317 nan 8.360 nan 0.000 0.500 30 I N 1.526 122.062 120.570 -0.058 0.000 2.404 30 I HA 0.330 4.822 4.170 0.537 0.000 0.293 30 I C 0.336 176.437 176.117 -0.025 0.000 0.992 30 I CA -1.008 60.259 61.300 -0.056 0.000 1.149 30 I CB 1.850 39.796 38.000 -0.090 0.000 1.315 30 I HN -0.160 nan 8.210 nan 0.000 0.446 31 R N 5.498 125.998 120.500 0.000 0.000 2.265 31 R HA 0.566 5.228 4.340 0.537 0.000 0.314 31 R C -1.488 174.833 176.300 0.034 0.000 1.053 31 R CA -0.351 55.781 56.100 0.054 0.000 0.931 31 R CB 1.057 31.385 30.300 0.047 0.000 1.024 31 R HN 0.472 nan 8.270 nan 0.000 0.457 32 V N 4.126 124.069 119.914 0.048 0.000 2.407 32 V HA 0.299 4.741 4.120 0.537 0.000 0.291 32 V C -0.413 175.667 176.094 -0.023 0.000 1.018 32 V CA -0.691 61.601 62.300 -0.014 0.000 0.842 32 V CB 1.857 33.635 31.823 -0.075 0.000 0.996 32 V HN 0.795 nan 8.190 nan 0.000 0.426 33 T N 4.424 118.957 114.554 -0.035 0.000 2.786 33 T HA 0.557 5.229 4.350 0.537 0.000 0.283 33 T C -0.251 174.371 174.700 -0.131 0.000 0.992 33 T CA -0.412 61.649 62.100 -0.065 0.000 0.954 33 T CB 1.607 70.460 68.868 -0.024 0.000 0.934 33 T HN 0.345 nan 8.240 nan 0.000 0.440 34 V N 4.532 124.279 119.914 -0.277 0.000 2.427 34 V HA 0.700 5.142 4.120 0.537 0.000 0.286 34 V C 0.308 176.363 176.094 -0.065 0.000 1.034 34 V CA -0.754 61.412 62.300 -0.224 0.000 0.893 34 V CB 1.108 32.670 31.823 -0.434 0.000 0.982 34 V HN 0.796 nan 8.190 nan 0.000 0.452 35 V N 0.778 120.694 119.914 0.004 0.000 3.001 35 V HA 0.882 5.324 4.120 0.537 0.000 0.314 35 V C -1.110 175.030 176.094 0.076 0.000 1.099 35 V CA -0.500 61.833 62.300 0.054 0.000 0.989 35 V CB 2.349 34.197 31.823 0.042 0.000 1.040 35 V HN 0.852 nan 8.190 nan 0.000 0.434 36 D N 0.161 120.617 120.400 0.093 0.000 2.663 36 D HA 0.305 5.267 4.640 0.537 0.000 0.233 36 D C 0.471 176.823 176.300 0.087 0.000 1.240 36 D CA 0.185 54.242 54.000 0.095 0.000 0.774 36 D CB 2.667 43.543 40.800 0.127 0.000 1.443 36 D HN 0.802 nan 8.370 nan 0.000 0.441 37 V N 0.583 120.543 119.914 0.077 0.000 2.809 37 V HA 0.079 4.521 4.120 0.537 0.000 0.256 37 V C 0.921 177.055 176.094 0.068 0.000 1.080 37 V CA 0.672 63.014 62.300 0.071 0.000 1.102 37 V CB -0.470 31.397 31.823 0.074 0.000 0.705 37 V HN 0.397 nan 8.190 nan 0.000 0.475 38 N N 1.967 120.710 118.700 0.072 0.000 2.421 38 N HA 0.013 5.075 4.740 0.537 0.000 0.260 38 N C 1.034 176.589 175.510 0.075 0.000 1.173 38 N CA 0.475 53.565 53.050 0.066 0.000 0.960 38 N CB 0.634 39.159 38.487 0.063 0.000 1.273 38 N HN 0.626 nan 8.380 nan 0.000 0.497 39 E N 1.844 122.081 120.200 0.061 0.000 2.085 39 E HA -0.214 4.458 4.350 0.537 0.000 0.194 39 E C 1.273 177.903 176.600 0.050 0.000 0.994 39 E CA 1.475 57.911 56.400 0.060 0.000 0.801 39 E CB 0.216 29.944 29.700 0.046 0.000 0.743 39 E HN 0.737 nan 8.360 nan 0.000 0.453 40 S N 0.261 115.979 115.700 0.030 0.000 2.402 40 S HA -0.169 4.623 4.470 0.537 0.000 0.229 40 S C 2.038 176.629 174.600 -0.015 0.000 1.021 40 S CA 1.000 59.203 58.200 0.004 0.000 0.974 40 S CB -0.238 62.958 63.200 -0.008 0.000 0.800 40 S HN 0.211 nan 8.310 nan 0.000 0.484 41 R N 0.738 121.243 120.500 0.009 0.000 2.066 41 R HA 0.025 4.687 4.340 0.537 0.000 0.232 41 R C 2.135 178.496 176.300 0.101 0.000 1.131 41 R CA 1.548 57.646 56.100 -0.003 0.000 0.955 41 R CB -0.367 29.974 30.300 0.069 0.000 0.851 41 R HN 0.363 nan 8.270 nan 0.000 0.432 42 I N 1.991 122.676 120.570 0.191 0.000 2.163 42 I HA -0.277 4.215 4.170 0.537 0.000 0.243 42 I C 1.622 177.827 176.117 0.147 0.000 1.085 42 I CA 1.403 62.855 61.300 0.255 0.000 1.347 42 I CB -1.384 36.744 38.000 0.214 0.000 1.044 42 I HN 0.290 nan 8.210 nan 0.000 0.408 43 N N 1.345 120.088 118.700 0.071 0.000 2.120 43 N HA -0.129 4.933 4.740 0.537 0.000 0.188 43 N C 1.934 177.426 175.510 -0.030 0.000 1.024 43 N CA 1.636 54.704 53.050 0.030 0.000 0.852 43 N CB -0.340 38.155 38.487 0.014 0.000 1.003 43 N HN 0.368 nan 8.380 nan 0.000 0.424 44 A N 0.251 123.011 122.820 -0.100 0.000 1.902 44 A HA -0.126 4.516 4.320 0.537 0.000 0.217 44 A C 2.101 179.514 177.584 -0.286 0.000 1.181 44 A CA 1.092 53.000 52.037 -0.215 0.000 0.623 44 A CB -1.162 17.650 19.000 -0.314 0.000 0.818 44 A HN 0.428 nan 8.150 nan 0.000 0.443 45 W N 0.232 121.329 121.300 -0.339 0.000 2.374 45 W HA -0.093 4.894 4.660 0.544 0.000 0.288 45 W C 1.532 177.722 176.519 -0.550 0.000 1.218 45 W CA 0.883 57.821 57.345 -0.679 0.000 1.245 45 W CB -0.070 28.585 29.460 -1.342 0.000 1.126 45 W HN 0.290 nan 8.180 nan 0.000 0.545 46 N N 0.002 118.675 118.700 -0.043 0.000 2.383 46 N HA -0.012 5.050 4.740 0.537 0.000 0.192 46 N C 0.270 175.787 175.510 0.012 0.000 1.141 46 N CA 0.747 53.823 53.050 0.042 0.000 0.851 46 N CB -0.008 38.545 38.487 0.111 0.000 0.976 46 N HN 0.034 nan 8.380 nan 0.000 0.465 47 S N -0.678 114.999 115.700 -0.038 0.000 2.726 47 S HA 0.567 5.359 4.470 0.537 0.000 0.308 47 S C -2.097 172.474 174.600 -0.049 0.000 1.115 47 S CA -1.150 57.026 58.200 -0.040 0.000 0.965 47 S CB 2.194 65.358 63.200 -0.060 0.000 1.145 47 S HN -0.247 nan 8.310 nan 0.000 0.532 48 P HA 0.140 nan 4.420 nan 0.000 0.230 48 P C -0.163 177.103 177.300 -0.057 0.000 1.158 48 P CA 0.809 63.887 63.100 -0.037 0.000 0.769 48 P CB -0.144 31.541 31.700 -0.026 0.000 0.807 49 T N 1.145 115.648 114.554 -0.085 0.000 2.893 49 T HA 0.351 5.023 4.350 0.537 0.000 0.324 49 T C 0.184 174.768 174.700 -0.193 0.000 1.082 49 T CA -0.552 61.481 62.100 -0.110 0.000 0.983 49 T CB 0.266 69.077 68.868 -0.095 0.000 1.005 49 T HN -0.129 nan 8.240 nan 0.000 0.475 50 L N 4.956 126.035 121.223 -0.239 0.000 2.467 50 L HA 0.227 4.888 4.340 0.537 0.000 0.270 50 L C -0.686 175.861 176.870 -0.538 0.000 1.205 50 L CA -1.671 52.889 54.840 -0.467 0.000 0.828 50 L CB 0.572 42.358 42.059 -0.456 0.000 1.101 50 L HN 0.364 nan 8.230 nan 0.000 0.479 51 P HA 0.022 nan 4.420 nan 0.000 0.241 51 P C -0.132 176.868 177.300 -0.501 0.000 1.191 51 P CA 0.893 63.617 63.100 -0.627 0.000 0.771 51 P CB 0.122 31.363 31.700 -0.764 0.000 0.929 52 I N -4.688 115.531 120.570 -0.586 0.000 2.934 52 I HA 0.559 5.051 4.170 0.537 0.000 0.306 52 I C -1.382 174.644 176.117 -0.151 0.000 1.110 52 I CA -1.836 59.227 61.300 -0.395 0.000 1.019 52 I CB 2.265 39.791 38.000 -0.790 0.000 1.227 52 I HN -0.346 nan 8.210 nan 0.000 0.434 53 Y N 3.072 123.339 120.300 -0.056 0.000 2.342 53 Y HA 0.664 5.532 4.550 0.530 0.000 0.338 53 Y C -0.916 175.029 175.900 0.076 0.000 0.965 53 Y CA -0.344 57.761 58.100 0.008 0.000 1.159 53 Y CB 1.073 39.565 38.460 0.054 0.000 1.157 53 Y HN 0.744 nan 8.280 nan 0.000 0.486 54 E N 8.239 128.048 120.200 -0.651 0.000 2.281 54 E HA 0.457 5.129 4.350 0.537 0.000 0.266 54 E C -3.053 173.209 176.600 -0.563 0.000 0.893 54 E CA -2.764 53.343 56.400 -0.488 0.000 0.798 54 E CB 1.675 31.291 29.700 -0.139 0.000 1.245 54 E HN 0.340 nan 8.360 nan 0.000 0.410 55 P HA 0.144 nan 4.420 nan 0.000 0.262 55 P C 0.665 177.878 177.300 -0.145 0.000 1.182 55 P CA 1.423 64.361 63.100 -0.269 0.000 0.761 55 P CB 0.707 32.335 31.700 -0.120 0.000 0.795 56 G N 2.170 110.915 108.800 -0.092 0.000 2.234 56 G HA2 -0.344 3.938 3.960 0.537 0.000 0.260 56 G HA3 -0.344 3.938 3.960 0.537 0.000 0.260 56 G C 0.710 175.567 174.900 -0.072 0.000 0.987 56 G CA 0.376 45.436 45.100 -0.067 0.000 0.625 56 G HN 0.562 nan 8.290 nan 0.000 0.532 57 L N 1.119 122.297 121.223 -0.075 0.000 2.072 57 L HA 0.304 4.966 4.340 0.537 0.000 0.205 57 L C 2.590 179.459 176.870 -0.002 0.000 1.079 57 L CA 3.060 57.881 54.840 -0.031 0.000 0.752 57 L CB -0.559 41.494 42.059 -0.009 0.000 0.906 57 L HN 0.383 nan 8.230 nan 0.000 0.436 58 K N -0.504 119.890 120.400 -0.011 0.000 2.063 58 K HA -0.255 4.387 4.320 0.537 0.000 0.208 58 K C 1.905 178.505 176.600 -0.000 0.000 1.048 58 K CA 1.973 58.264 56.287 0.005 0.000 0.928 58 K CB -0.036 32.466 32.500 0.003 0.000 0.713 58 K HN 0.324 nan 8.250 nan 0.000 0.442 59 E N 0.101 120.289 120.200 -0.021 0.000 2.077 59 E HA -0.155 4.517 4.350 0.537 0.000 0.193 59 E C 1.927 178.491 176.600 -0.060 0.000 0.989 59 E CA 1.405 57.785 56.400 -0.033 0.000 0.800 59 E CB -0.116 29.557 29.700 -0.044 0.000 0.746 59 E HN 0.105 nan 8.360 nan 0.000 0.452 60 V N 0.115 119.967 119.914 -0.103 0.000 2.358 60 V HA -0.217 4.225 4.120 0.537 0.000 0.246 60 V C 2.227 178.293 176.094 -0.046 0.000 1.047 60 V CA 1.319 63.518 62.300 -0.168 0.000 1.035 60 V CB -0.481 31.209 31.823 -0.221 0.000 0.658 60 V HN 0.129 nan 8.190 nan 0.000 0.452 61 V N 0.032 119.957 119.914 0.018 0.000 2.295 61 V HA -0.275 4.167 4.120 0.537 0.000 0.246 61 V C 2.414 178.544 176.094 0.061 0.000 1.049 61 V CA 2.156 64.510 62.300 0.090 0.000 1.024 61 V CB -0.678 31.253 31.823 0.180 0.000 0.648 61 V HN 0.606 nan 8.190 nan 0.000 0.447 62 E N 0.532 120.755 120.200 0.038 0.000 2.204 62 E HA -0.166 4.506 4.350 0.537 0.000 0.194 62 E C 2.313 178.924 176.600 0.017 0.000 0.989 62 E CA 1.339 57.754 56.400 0.025 0.000 0.824 62 E CB -0.195 29.516 29.700 0.017 0.000 0.756 62 E HN 0.761 nan 8.360 nan 0.000 0.477 63 S N 0.133 115.849 115.700 0.026 0.000 2.423 63 S HA -0.129 4.663 4.470 0.537 0.000 0.231 63 S C 2.042 176.659 174.600 0.028 0.000 1.014 63 S CA 1.079 59.309 58.200 0.050 0.000 0.965 63 S CB -0.303 62.975 63.200 0.130 0.000 0.785 63 S HN 0.491 nan 8.310 nan 0.000 0.495 64 C N -0.772 118.528 119.300 -0.000 0.000 3.911 64 C HA 0.522 5.304 4.460 0.537 0.000 0.318 64 C C 0.623 175.521 174.990 -0.154 0.000 1.643 64 C CA -1.116 57.864 59.018 -0.064 0.000 1.845 64 C CB -1.407 26.298 27.740 -0.058 0.000 2.981 64 C HN 0.474 nan 8.230 nan 0.000 0.656 65 R N 1.645 122.079 120.500 -0.110 0.000 2.449 65 R HA 0.440 5.101 4.340 0.537 0.000 0.296 65 R C 1.464 177.614 176.300 -0.251 0.000 1.047 65 R CA 1.621 57.621 56.100 -0.167 0.000 1.018 65 R CB 0.014 30.334 30.300 0.034 0.000 0.962 65 R HN 1.047 nan 8.270 nan 0.000 0.428 66 G N 3.336 111.798 108.800 -0.563 0.000 2.199 66 G HA2 -0.313 3.969 3.960 0.537 0.000 0.254 66 G HA3 -0.313 3.969 3.960 0.537 0.000 0.254 66 G C 0.644 175.380 174.900 -0.273 0.000 0.982 66 G CA 0.593 45.451 45.100 -0.403 0.000 0.632 66 G HN 0.640 nan 8.290 nan 0.000 0.529 67 K N -0.041 120.170 120.400 -0.315 0.000 2.167 67 K HA 0.118 4.760 4.320 0.537 0.000 0.214 67 K C 1.675 178.229 176.600 -0.077 0.000 1.024 67 K CA 0.963 57.181 56.287 -0.115 0.000 0.951 67 K CB -0.123 32.325 32.500 -0.087 0.000 0.907 67 K HN 0.387 nan 8.250 nan 0.000 0.459 68 N N 0.530 119.123 118.700 -0.179 0.000 2.194 68 N HA 0.060 5.122 4.740 0.537 0.000 0.231 68 N C -0.756 174.652 175.510 -0.170 0.000 1.247 68 N CA -0.179 52.849 53.050 -0.038 0.000 0.884 68 N CB 0.407 38.885 38.487 -0.015 0.000 1.146 68 N HN 0.031 nan 8.380 nan 0.000 0.516 69 L N 0.595 121.502 121.223 -0.527 0.000 2.381 69 L HA 0.697 5.359 4.340 0.537 0.000 0.274 69 L C -1.888 174.461 176.870 -0.868 0.000 0.988 69 L CA -0.618 53.918 54.840 -0.508 0.000 0.824 69 L CB 1.071 42.913 42.059 -0.360 0.000 1.263 69 L HN -0.053 nan 8.230 nan 0.000 0.410 70 F N 4.530 124.259 119.950 -0.368 0.000 2.578 70 F HA 0.613 5.461 4.527 0.536 0.000 0.311 70 F C -0.883 174.619 175.800 -0.497 0.000 1.094 70 F CA -0.392 57.450 58.000 -0.265 0.000 0.923 70 F CB 1.988 40.910 39.000 -0.130 0.000 1.230 70 F HN 0.193 nan 8.300 nan 0.000 0.450 71 F N 1.346 121.369 119.950 0.120 0.000 2.493 71 F HA 0.654 5.505 4.527 0.539 0.000 0.329 71 F C 0.070 175.925 175.800 0.091 0.000 1.126 71 F CA -0.627 57.400 58.000 0.045 0.000 0.937 71 F CB 2.145 41.163 39.000 0.031 0.000 1.146 71 F HN 0.360 nan 8.300 nan 0.000 0.442 72 S N 0.181 116.007 115.700 0.210 0.000 2.537 72 S HA 0.391 5.183 4.470 0.537 0.000 0.270 72 S C 0.316 174.986 174.600 0.116 0.000 1.142 72 S CA -0.264 58.023 58.200 0.145 0.000 0.870 72 S CB 1.397 64.650 63.200 0.088 0.000 1.112 72 S HN 0.748 nan 8.310 nan 0.000 0.466 73 T N 0.248 114.861 114.554 0.098 0.000 3.107 73 T HA 0.172 4.843 4.350 0.537 0.000 0.249 73 T C 0.519 175.252 174.700 0.055 0.000 1.096 73 T CA 0.069 62.215 62.100 0.078 0.000 1.012 73 T CB -0.456 68.456 68.868 0.073 0.000 0.977 73 T HN 0.387 nan 8.240 nan 0.000 0.527 74 N N 1.452 120.179 118.700 0.045 0.000 2.968 74 N HA 0.259 5.321 4.740 0.537 0.000 0.271 74 N C 0.713 176.235 175.510 0.020 0.000 1.174 74 N CA -0.551 52.514 53.050 0.026 0.000 1.096 74 N CB -0.627 37.867 38.487 0.012 0.000 1.403 74 N HN 0.421 nan 8.380 nan 0.000 0.522 75 I N 0.436 121.023 120.570 0.028 0.000 2.252 75 I HA -0.232 4.260 4.170 0.537 0.000 0.245 75 I C 1.426 177.551 176.117 0.014 0.000 1.102 75 I CA 0.802 62.118 61.300 0.027 0.000 1.385 75 I CB 0.037 38.061 38.000 0.040 0.000 1.064 75 I HN 0.283 nan 8.210 nan 0.000 0.414 76 D N 1.035 121.442 120.400 0.011 0.000 2.092 76 D HA -0.196 4.766 4.640 0.537 0.000 0.193 76 D C 1.800 178.094 176.300 -0.010 0.000 0.994 76 D CA 1.469 55.470 54.000 0.002 0.000 0.828 76 D CB -0.454 40.348 40.800 0.003 0.000 0.963 76 D HN 0.275 nan 8.370 nan 0.000 0.450 77 D N 0.279 120.671 120.400 -0.014 0.000 2.144 77 D HA -0.062 4.900 4.640 0.537 0.000 0.199 77 D C 1.995 178.275 176.300 -0.034 0.000 0.984 77 D CA 1.163 55.147 54.000 -0.027 0.000 0.834 77 D CB -0.325 40.455 40.800 -0.033 0.000 0.955 77 D HN 0.142 nan 8.370 nan 0.000 0.465 78 A N 0.614 123.416 122.820 -0.030 0.000 1.902 78 A HA -0.149 4.493 4.320 0.537 0.000 0.217 78 A C 2.355 179.921 177.584 -0.029 0.000 1.181 78 A CA 0.971 52.988 52.037 -0.033 0.000 0.623 78 A CB -0.712 18.276 19.000 -0.020 0.000 0.818 78 A HN 0.199 nan 8.150 nan 0.000 0.443 79 I N -0.627 119.930 120.570 -0.022 0.000 2.202 79 I HA -0.266 4.226 4.170 0.537 0.000 0.242 79 I C 2.479 178.571 176.117 -0.042 0.000 1.091 79 I CA 1.576 62.858 61.300 -0.030 0.000 1.368 79 I CB -0.270 37.717 38.000 -0.022 0.000 1.058 79 I HN 0.273 nan 8.210 nan 0.000 0.410 80 K N 0.650 121.028 120.400 -0.037 0.000 2.063 80 K HA -0.211 4.431 4.320 0.537 0.000 0.208 80 K C 1.872 178.451 176.600 -0.035 0.000 1.048 80 K CA 1.592 57.857 56.287 -0.038 0.000 0.928 80 K CB -0.131 32.351 32.500 -0.031 0.000 0.713 80 K HN 0.402 nan 8.250 nan 0.000 0.442 81 E N 0.164 120.343 120.200 -0.035 0.000 2.371 81 E HA 0.032 4.704 4.350 0.537 0.000 0.194 81 E C 0.089 176.676 176.600 -0.023 0.000 1.012 81 E CA -0.203 56.179 56.400 -0.031 0.000 0.860 81 E CB 0.334 30.007 29.700 -0.046 0.000 0.811 81 E HN 0.218 nan 8.360 nan 0.000 0.502 82 A N 1.453 124.255 122.820 -0.030 0.000 2.388 82 A HA 0.047 4.688 4.320 0.537 0.000 0.257 82 A C 0.426 178.004 177.584 -0.010 0.000 1.095 82 A CA -0.371 51.650 52.037 -0.028 0.000 0.791 82 A CB 0.459 19.431 19.000 -0.047 0.000 1.029 82 A HN -0.029 nan 8.150 nan 0.000 0.489 83 D N 0.450 120.868 120.400 0.030 0.000 2.240 83 D HA 0.060 5.022 4.640 0.537 0.000 0.206 83 D C 0.119 176.419 176.300 -0.000 0.000 0.963 83 D CA 1.074 55.145 54.000 0.118 0.000 0.863 83 D CB 0.200 41.169 40.800 0.282 0.000 0.973 83 D HN 0.412 nan 8.370 nan 0.000 0.501 84 L N 0.918 122.100 121.223 -0.069 0.000 2.409 84 L HA 0.351 5.013 4.340 0.537 0.000 0.272 84 L C -1.467 175.263 176.870 -0.233 0.000 0.980 84 L CA -0.581 54.142 54.840 -0.195 0.000 0.826 84 L CB 2.393 44.297 42.059 -0.258 0.000 1.268 84 L HN -0.363 nan 8.230 nan 0.000 0.407 85 V N 5.066 124.840 119.914 -0.234 0.000 2.357 85 V HA 0.405 4.847 4.120 0.537 0.000 0.284 85 V C -0.401 175.595 176.094 -0.164 0.000 1.018 85 V CA -0.376 61.838 62.300 -0.143 0.000 0.841 85 V CB 1.122 32.909 31.823 -0.061 0.000 0.991 85 V HN 0.483 nan 8.190 nan 0.000 0.437 86 F N 4.635 124.590 119.950 0.010 0.000 2.427 86 F HA 0.492 5.343 4.527 0.539 0.000 0.352 86 F C 0.501 176.318 175.800 0.029 0.000 1.100 86 F CA -0.554 57.459 58.000 0.021 0.000 1.191 86 F CB 0.949 39.958 39.000 0.015 0.000 1.128 86 F HN 0.285 nan 8.300 nan 0.000 0.533 87 I N 2.941 123.663 120.570 0.253 0.000 2.307 87 I HA 0.186 4.678 4.170 0.537 0.000 0.289 87 I C 0.135 176.339 176.117 0.145 0.000 1.021 87 I CA 0.153 61.553 61.300 0.167 0.000 1.224 87 I CB 0.747 38.824 38.000 0.129 0.000 1.376 87 I HN 0.502 nan 8.210 nan 0.000 0.470 88 S N 4.940 120.706 115.700 0.110 0.000 2.835 88 S HA 0.163 4.955 4.470 0.537 0.000 0.248 88 S C 0.015 174.647 174.600 0.053 0.000 1.070 88 S CA -0.527 57.709 58.200 0.060 0.000 1.090 88 S CB 0.322 63.533 63.200 0.018 0.000 0.978 88 S HN 0.474 nan 8.310 nan 0.000 0.510 89 V N 0.818 120.771 119.914 0.066 0.000 3.036 89 V HA 0.567 5.009 4.120 0.537 0.000 0.308 89 V C 0.169 176.282 176.094 0.032 0.000 1.070 89 V CA -1.274 61.053 62.300 0.045 0.000 1.056 89 V CB 0.525 32.401 31.823 0.088 0.000 1.084 89 V HN 0.521 nan 8.190 nan 0.000 0.471 90 N N 1.419 120.097 118.700 -0.038 0.000 2.479 90 N HA 0.141 5.203 4.740 0.537 0.000 0.257 90 N C 0.058 175.619 175.510 0.086 0.000 1.232 90 N CA 0.339 53.376 53.050 -0.022 0.000 0.920 90 N CB 0.800 39.224 38.487 -0.105 0.000 1.105 90 N HN 1.047 nan 8.380 nan 0.000 0.444 91 T N -2.868 111.737 114.554 0.086 0.000 3.504 91 T HA 0.328 5.000 4.350 0.537 0.000 0.286 91 T C -2.657 172.089 174.700 0.077 0.000 1.530 91 T CA -1.405 60.761 62.100 0.110 0.000 1.652 91 T CB 0.710 69.621 68.868 0.070 0.000 0.895 91 T HN 0.396 nan 8.240 nan 0.000 0.674 92 P HA 0.252 nan 4.420 nan 0.000 0.274 92 P C -0.020 177.297 177.300 0.027 0.000 1.246 92 P CA -0.114 63.026 63.100 0.066 0.000 0.795 92 P CB 0.500 32.261 31.700 0.102 0.000 1.006 93 T N 1.583 116.139 114.554 0.003 0.000 2.928 93 T HA 0.055 4.727 4.350 0.537 0.000 0.305 93 T C 0.558 175.209 174.700 -0.082 0.000 1.035 93 T CA -0.042 62.030 62.100 -0.046 0.000 1.145 93 T CB -0.157 68.695 68.868 -0.027 0.000 0.963 93 T HN 0.233 nan 8.240 nan 0.000 0.545 94 K N 2.289 122.570 120.400 -0.198 0.000 2.451 94 K HA 0.081 4.723 4.320 0.537 0.000 0.280 94 K C 1.279 177.712 176.600 -0.279 0.000 1.020 94 K CA 0.046 56.102 56.287 -0.385 0.000 1.008 94 K CB 0.306 32.436 32.500 -0.616 0.000 0.917 94 K HN 0.734 nan 8.250 nan 0.000 0.478 95 T N -0.197 114.247 114.554 -0.183 0.000 3.214 95 T HA 0.168 4.840 4.350 0.537 0.000 0.264 95 T C -0.454 174.314 174.700 0.114 0.000 1.012 95 T CA -0.466 61.647 62.100 0.020 0.000 0.901 95 T CB -0.566 68.381 68.868 0.131 0.000 1.070 95 T HN 0.599 nan 8.240 nan 0.000 0.561 96 Y N -2.811 117.481 120.300 -0.012 0.000 2.641 96 Y HA 0.646 5.516 4.550 0.534 0.000 0.333 96 Y C 0.464 176.352 175.900 -0.020 0.000 1.174 96 Y CA -1.099 56.995 58.100 -0.011 0.000 1.057 96 Y CB 0.693 39.147 38.460 -0.010 0.000 1.322 96 Y HN 0.400 nan 8.280 nan 0.000 0.457 97 G N 1.346 110.235 108.800 0.149 0.000 2.562 97 G HA2 -0.272 4.010 3.960 0.537 0.000 0.250 97 G HA3 -0.272 4.010 3.960 0.537 0.000 0.250 97 G C -0.412 174.482 174.900 -0.009 0.000 1.269 97 G CA -0.216 44.941 45.100 0.096 0.000 0.919 97 G HN 1.123 nan 8.290 nan 0.000 0.574 98 M N 1.905 121.498 119.600 -0.012 0.000 2.269 98 M HA 0.385 5.187 4.480 0.537 0.000 0.350 98 M C 1.549 177.787 176.300 -0.104 0.000 1.429 98 M CA 1.929 57.224 55.300 -0.008 0.000 1.063 98 M CB -0.365 32.251 32.600 0.027 0.000 1.841 98 M HN 2.644 nan 8.290 nan 0.000 0.455 99 G N 3.736 112.500 108.800 -0.059 0.000 2.153 99 G HA2 -0.305 3.977 3.960 0.537 0.000 0.252 99 G HA3 -0.305 3.977 3.960 0.537 0.000 0.252 99 G C 0.096 174.855 174.900 -0.235 0.000 0.994 99 G CA 0.580 45.551 45.100 -0.215 0.000 0.698 99 G HN 0.813 nan 8.290 nan 0.000 0.521 100 K N 0.204 120.513 120.400 -0.153 0.000 2.504 100 K HA 0.324 4.966 4.320 0.537 0.000 0.278 100 K C 1.693 178.246 176.600 -0.080 0.000 1.025 100 K CA 1.350 57.557 56.287 -0.134 0.000 1.093 100 K CB -0.449 32.019 32.500 -0.055 0.000 0.873 100 K HN 1.572 nan 8.250 nan 0.000 0.483 101 G N 3.644 112.395 108.800 -0.081 0.000 2.184 101 G HA2 -0.312 3.970 3.960 0.537 0.000 0.264 101 G HA3 -0.312 3.970 3.960 0.537 0.000 0.264 101 G C 0.657 175.541 174.900 -0.027 0.000 0.975 101 G CA 0.722 45.803 45.100 -0.031 0.000 0.642 101 G HN 0.761 nan 8.290 nan 0.000 0.536 102 R N -0.490 119.961 120.500 -0.082 0.000 3.372 102 R HA 0.561 5.223 4.340 0.537 0.000 0.150 102 R C 1.408 177.598 176.300 -0.182 0.000 0.739 102 R CA 0.264 56.331 56.100 -0.055 0.000 1.041 102 R CB -0.173 30.160 30.300 0.056 0.000 1.530 102 R HN 0.654 nan 8.270 nan 0.000 0.534 103 A N 1.905 124.432 122.820 -0.488 0.000 2.445 103 A HA 0.552 5.194 4.320 0.537 0.000 0.242 103 A C 0.158 177.555 177.584 -0.311 0.000 1.075 103 A CA 0.021 51.663 52.037 -0.658 0.000 0.777 103 A CB 0.163 18.529 19.000 -1.057 0.000 1.013 103 A HN 0.423 nan 8.150 nan 0.000 0.493 104 A N 1.788 124.490 122.820 -0.196 0.000 2.477 104 A HA 0.381 5.023 4.320 0.537 0.000 0.246 104 A C 0.175 177.687 177.584 -0.120 0.000 1.078 104 A CA -0.125 51.850 52.037 -0.103 0.000 0.770 104 A CB -0.005 18.973 19.000 -0.036 0.000 1.011 104 A HN 0.797 nan 8.150 nan 0.000 0.494 105 D N 2.378 122.731 120.400 -0.078 0.000 2.339 105 D HA 0.285 5.247 4.640 0.537 0.000 0.241 105 D C 0.409 176.708 176.300 -0.001 0.000 1.183 105 D CA 0.033 53.995 54.000 -0.063 0.000 0.859 105 D CB 0.567 41.355 40.800 -0.021 0.000 1.067 105 D HN 0.442 nan 8.370 nan 0.000 0.484 106 L N 4.149 125.356 121.223 -0.025 0.000 2.653 106 L HA 0.084 4.746 4.340 0.537 0.000 0.231 106 L C 2.210 179.061 176.870 -0.032 0.000 1.153 106 L CA -0.158 54.682 54.840 -0.000 0.000 0.933 106 L CB -0.030 42.028 42.059 -0.002 0.000 1.175 106 L HN 0.367 nan 8.230 nan 0.000 0.473 107 K N -0.311 120.013 120.400 -0.127 0.000 2.147 107 K HA -0.189 4.453 4.320 0.537 0.000 0.205 107 K C 1.524 177.994 176.600 -0.218 0.000 1.049 107 K CA 1.536 57.693 56.287 -0.217 0.000 0.936 107 K CB -0.378 31.926 32.500 -0.327 0.000 0.722 107 K HN 0.147 nan 8.250 nan 0.000 0.446 108 Y N 1.556 121.886 120.300 0.051 0.000 2.263 108 Y HA -0.030 4.844 4.550 0.539 0.000 0.292 108 Y C 2.336 178.264 175.900 0.048 0.000 1.130 108 Y CA 0.318 58.449 58.100 0.051 0.000 1.179 108 Y CB -0.219 38.274 38.460 0.055 0.000 0.998 108 Y HN -0.050 nan 8.280 nan 0.000 0.532 109 I N 0.414 121.085 120.570 0.168 0.000 2.127 109 I HA -0.287 4.205 4.170 0.537 0.000 0.241 109 I C 2.409 178.566 176.117 0.067 0.000 1.075 109 I CA 1.854 63.217 61.300 0.105 0.000 1.334 109 I CB -1.212 36.831 38.000 0.071 0.000 1.040 109 I HN 0.267 nan 8.210 nan 0.000 0.405 110 E N 1.365 121.586 120.200 0.036 0.000 2.085 110 E HA -0.199 4.473 4.350 0.537 0.000 0.194 110 E C 2.228 178.853 176.600 0.043 0.000 0.994 110 E CA 1.828 58.240 56.400 0.019 0.000 0.801 110 E CB -0.134 29.565 29.700 -0.002 0.000 0.743 110 E HN 0.400 nan 8.360 nan 0.000 0.453 111 A N 0.087 122.938 122.820 0.053 0.000 1.908 111 A HA -0.213 4.429 4.320 0.537 0.000 0.218 111 A C 2.540 180.180 177.584 0.092 0.000 1.181 111 A CA 1.516 53.595 52.037 0.070 0.000 0.627 111 A CB -1.049 18.002 19.000 0.086 0.000 0.818 111 A HN 0.552 nan 8.150 nan 0.000 0.445 112 C N -1.075 118.290 119.300 0.109 0.000 2.413 112 C HA 0.009 4.791 4.460 0.537 0.000 0.277 112 C C 3.333 178.405 174.990 0.136 0.000 1.228 112 C CA 0.856 59.944 59.018 0.116 0.000 1.731 112 C CB -1.429 26.384 27.740 0.121 0.000 2.042 112 C HN 0.719 nan 8.230 nan 0.000 0.468 113 A N 0.738 123.638 122.820 0.133 0.000 1.892 113 A HA -0.209 4.433 4.320 0.537 0.000 0.218 113 A C 2.270 180.010 177.584 0.260 0.000 1.188 113 A CA 1.673 53.832 52.037 0.204 0.000 0.631 113 A CB -0.482 18.527 19.000 0.015 0.000 0.822 113 A HN 0.593 nan 8.150 nan 0.000 0.447 114 R N -0.887 119.701 120.500 0.146 0.000 2.073 114 R HA -0.100 4.562 4.340 0.537 0.000 0.234 114 R C 2.363 178.722 176.300 0.098 0.000 1.134 114 R CA 1.654 57.824 56.100 0.117 0.000 0.952 114 R CB -0.669 29.675 30.300 0.074 0.000 0.850 114 R HN 0.635 nan 8.270 nan 0.000 0.433 115 R N 0.694 121.246 120.500 0.087 0.000 2.096 115 R HA -0.023 4.639 4.340 0.537 0.000 0.235 115 R C 2.359 178.687 176.300 0.047 0.000 1.127 115 R CA 1.050 57.187 56.100 0.062 0.000 0.968 115 R CB -0.207 30.131 30.300 0.062 0.000 0.861 115 R HN 0.154 nan 8.270 nan 0.000 0.440 116 I N -0.663 119.950 120.570 0.072 0.000 2.142 116 I HA -0.266 4.226 4.170 0.537 0.000 0.240 116 I C 2.295 178.365 176.117 -0.078 0.000 1.078 116 I CA 1.110 62.417 61.300 0.012 0.000 1.343 116 I CB -0.327 37.714 38.000 0.068 0.000 1.046 116 I HN 0.093 nan 8.210 nan 0.000 0.405 117 V N 0.488 120.381 119.914 -0.035 0.000 2.427 117 V HA -0.303 4.139 4.120 0.537 0.000 0.248 117 V C 2.355 178.417 176.094 -0.054 0.000 1.051 117 V CA 1.923 64.159 62.300 -0.108 0.000 1.048 117 V CB -0.324 31.525 31.823 0.042 0.000 0.666 117 V HN 0.475 nan 8.190 nan 0.000 0.456 118 Q N -0.124 119.673 119.800 -0.006 0.000 2.170 118 Q HA -0.130 4.532 4.340 0.537 0.000 0.203 118 Q C 1.486 177.473 176.000 -0.022 0.000 0.976 118 Q CA 1.714 57.514 55.803 -0.005 0.000 0.858 118 Q CB -0.116 28.631 28.738 0.013 0.000 0.907 118 Q HN 0.628 nan 8.270 nan 0.000 0.433 119 N N -0.390 118.291 118.700 -0.033 0.000 2.203 119 N HA 0.110 5.171 4.740 0.537 0.000 0.207 119 N C -0.703 174.771 175.510 -0.061 0.000 1.130 119 N CA 0.121 53.149 53.050 -0.037 0.000 0.861 119 N CB 1.099 39.571 38.487 -0.025 0.000 1.005 119 N HN -0.057 nan 8.380 nan 0.000 0.507 120 S N 0.971 116.616 115.700 -0.090 0.000 2.472 120 S HA 0.455 5.247 4.470 0.537 0.000 0.303 120 S C -0.293 174.248 174.600 -0.099 0.000 1.099 120 S CA -0.779 57.350 58.200 -0.119 0.000 1.077 120 S CB 1.644 64.722 63.200 -0.203 0.000 1.031 120 S HN 0.146 nan 8.310 nan 0.000 0.487 121 N N 1.016 119.668 118.700 -0.080 0.000 2.229 121 N HA 0.628 5.690 4.740 0.537 0.000 0.298 121 N C 0.363 175.844 175.510 -0.049 0.000 1.114 121 N CA -0.302 52.714 53.050 -0.058 0.000 0.776 121 N CB 2.046 40.512 38.487 -0.035 0.000 1.501 121 N HN 0.846 nan 8.380 nan 0.000 0.474 122 G N 0.802 109.582 108.800 -0.033 0.000 2.525 122 G HA2 -0.315 3.967 3.960 0.537 0.000 0.248 122 G HA3 -0.315 3.967 3.960 0.537 0.000 0.248 122 G C -1.019 173.884 174.900 0.006 0.000 1.238 122 G CA -0.140 44.961 45.100 0.003 0.000 0.926 122 G HN 0.607 nan 8.290 nan 0.000 0.574 123 Y N 2.915 123.146 120.300 -0.115 0.000 2.326 123 Y HA 0.679 5.551 4.550 0.537 0.000 0.337 123 Y C 0.501 176.293 175.900 -0.180 0.000 1.023 123 Y CA -0.174 57.821 58.100 -0.176 0.000 1.143 123 Y CB 0.725 39.037 38.460 -0.247 0.000 1.183 123 Y HN 0.583 nan 8.280 nan 0.000 0.485 124 K N 6.548 126.533 120.400 -0.692 0.000 2.482 124 K HA 0.544 5.186 4.320 0.537 0.000 0.257 124 K C -1.615 174.517 176.600 -0.780 0.000 0.969 124 K CA -0.985 54.918 56.287 -0.640 0.000 0.842 124 K CB 2.595 34.891 32.500 -0.341 0.000 1.359 124 K HN 0.577 nan 8.250 nan 0.000 0.441 125 I N 1.924 122.173 120.570 -0.536 0.000 2.339 125 I HA 0.239 4.731 4.170 0.537 0.000 0.290 125 I C -0.657 175.324 176.117 -0.226 0.000 0.994 125 I CA -1.057 60.030 61.300 -0.354 0.000 1.191 125 I CB 1.666 39.516 38.000 -0.249 0.000 1.343 125 I HN 0.121 nan 8.210 nan 0.000 0.458 126 V N 5.337 125.176 119.914 -0.125 0.000 2.370 126 V HA 0.375 4.816 4.120 0.537 0.000 0.283 126 V C 0.022 176.107 176.094 -0.015 0.000 1.023 126 V CA -0.308 61.975 62.300 -0.028 0.000 0.857 126 V CB 1.572 33.492 31.823 0.163 0.000 0.985 126 V HN 0.716 nan 8.190 nan 0.000 0.443 127 T N 4.318 118.845 114.554 -0.045 0.000 2.833 127 T HA 0.264 4.935 4.350 0.537 0.000 0.297 127 T C -0.155 174.627 174.700 0.136 0.000 1.015 127 T CA -0.349 61.756 62.100 0.009 0.000 0.963 127 T CB 1.053 69.864 68.868 -0.095 0.000 0.955 127 T HN 0.782 nan 8.240 nan 0.000 0.449 128 E N 3.197 123.460 120.200 0.106 0.000 2.003 128 E HA 0.145 4.817 4.350 0.537 0.000 0.279 128 E C 0.864 177.532 176.600 0.114 0.000 1.132 128 E CA -0.109 56.352 56.400 0.103 0.000 0.888 128 E CB 0.389 30.123 29.700 0.057 0.000 1.056 128 E HN 0.553 nan 8.360 nan 0.000 0.399 129 K N 2.402 122.888 120.400 0.143 0.000 2.308 129 K HA 0.102 4.744 4.320 0.537 0.000 0.197 129 K C 0.212 176.816 176.600 0.006 0.000 1.049 129 K CA 0.006 56.335 56.287 0.070 0.000 0.991 129 K CB 0.413 32.942 32.500 0.050 0.000 0.836 129 K HN 0.300 nan 8.250 nan 0.000 0.500 130 S N 1.528 117.249 115.700 0.034 0.000 2.558 130 S HA -0.025 4.766 4.470 0.537 0.000 0.287 130 S C -0.251 174.354 174.600 0.008 0.000 1.321 130 S CA 0.077 58.292 58.200 0.024 0.000 1.048 130 S CB 0.991 64.222 63.200 0.052 0.000 0.844 130 S HN 0.226 nan 8.310 nan 0.000 0.512 131 T N 3.394 117.947 114.554 -0.002 0.000 2.737 131 T HA 0.444 5.116 4.350 0.537 0.000 0.296 131 T C 0.208 174.920 174.700 0.020 0.000 0.922 131 T CA -0.543 61.555 62.100 -0.004 0.000 1.079 131 T CB -0.130 68.732 68.868 -0.009 0.000 0.892 131 T HN 0.524 nan 8.240 nan 0.000 0.514 132 V N 1.975 121.906 119.914 0.028 0.000 3.074 132 V HA 0.788 5.230 4.120 0.537 0.000 0.314 132 V C -2.874 173.248 176.094 0.047 0.000 1.117 132 V CA -3.265 59.060 62.300 0.041 0.000 1.014 132 V CB 1.483 33.337 31.823 0.051 0.000 1.057 132 V HN 0.436 nan 8.190 nan 0.000 0.438 133 P HA 0.217 nan 4.420 nan 0.000 0.270 133 P C -0.225 177.119 177.300 0.073 0.000 1.223 133 P CA -0.141 62.993 63.100 0.056 0.000 0.785 133 P CB 0.375 32.111 31.700 0.059 0.000 0.923 134 V N 4.743 124.699 119.914 0.071 0.000 2.617 134 V HA -0.032 4.410 4.120 0.537 0.000 0.304 134 V C 1.440 177.559 176.094 0.042 0.000 1.040 134 V CA 0.517 62.876 62.300 0.099 0.000 1.149 134 V CB -0.691 31.172 31.823 0.067 0.000 0.914 134 V HN 0.662 nan 8.190 nan 0.000 0.487 135 R N 1.416 121.980 120.500 0.107 0.000 3.584 135 R HA -0.208 4.454 4.340 0.537 0.000 0.488 135 R C 1.331 177.676 176.300 0.075 0.000 0.869 135 R CA 1.025 57.059 56.100 -0.110 0.000 1.325 135 R CB -2.260 27.827 30.300 -0.356 0.000 2.015 135 R HN 0.920 nan 8.270 nan 0.000 0.489 136 A N 0.872 123.771 122.820 0.132 0.000 1.933 136 A HA 0.093 4.735 4.320 0.537 0.000 0.218 136 A C 2.319 179.966 177.584 0.105 0.000 1.175 136 A CA 2.074 54.165 52.037 0.089 0.000 0.628 136 A CB -0.385 18.658 19.000 0.072 0.000 0.814 136 A HN 0.519 nan 8.150 nan 0.000 0.444 137 A N -0.411 122.528 122.820 0.197 0.000 1.978 137 A HA -0.213 4.429 4.320 0.537 0.000 0.220 137 A C 1.987 179.666 177.584 0.157 0.000 1.170 137 A CA 1.834 53.954 52.037 0.139 0.000 0.636 137 A CB -0.512 18.545 19.000 0.095 0.000 0.810 137 A HN 0.693 nan 8.150 nan 0.000 0.448 138 E N -0.147 120.240 120.200 0.311 0.000 2.077 138 E HA -0.144 4.528 4.350 0.537 0.000 0.193 138 E C 2.141 178.764 176.600 0.038 0.000 0.989 138 E CA 1.252 57.779 56.400 0.211 0.000 0.800 138 E CB -0.077 29.683 29.700 0.100 0.000 0.746 138 E HN 0.581 nan 8.360 nan 0.000 0.452 139 S N 0.537 116.238 115.700 0.002 0.000 2.359 139 S HA -0.167 4.625 4.470 0.537 0.000 0.224 139 S C 1.942 176.466 174.600 -0.126 0.000 1.035 139 S CA 1.177 59.348 58.200 -0.048 0.000 1.018 139 S CB -0.236 62.942 63.200 -0.037 0.000 0.876 139 S HN 0.290 nan 8.310 nan 0.000 0.448 140 I N 1.298 121.755 120.570 -0.189 0.000 2.163 140 I HA -0.232 4.260 4.170 0.537 0.000 0.243 140 I C 2.648 178.374 176.117 -0.651 0.000 1.085 140 I CA 1.262 62.282 61.300 -0.467 0.000 1.347 140 I CB -0.346 37.390 38.000 -0.439 0.000 1.044 140 I HN 0.200 nan 8.210 nan 0.000 0.408 141 R N 0.530 120.848 120.500 -0.303 0.000 2.091 141 R HA -0.160 4.502 4.340 0.537 0.000 0.238 141 R C 2.450 178.717 176.300 -0.054 0.000 1.136 141 R CA 1.345 57.370 56.100 -0.125 0.000 0.959 141 R CB -0.397 29.910 30.300 0.013 0.000 0.856 141 R HN 0.390 nan 8.270 nan 0.000 0.437 142 R N 0.422 120.888 120.500 -0.057 0.000 2.081 142 R HA -0.062 4.600 4.340 0.537 0.000 0.235 142 R C 2.333 178.631 176.300 -0.004 0.000 1.131 142 R CA 1.285 57.377 56.100 -0.014 0.000 0.960 142 R CB -0.340 29.950 30.300 -0.016 0.000 0.856 142 R HN 0.222 nan 8.270 nan 0.000 0.436 143 I N -0.022 120.512 120.570 -0.059 0.000 2.179 143 I HA -0.282 4.210 4.170 0.537 0.000 0.242 143 I C 2.005 178.224 176.117 0.169 0.000 1.088 143 I CA 1.547 62.851 61.300 0.006 0.000 1.357 143 I CB -0.302 37.664 38.000 -0.057 0.000 1.051 143 I HN 0.128 nan 8.210 nan 0.000 0.409 144 F N 0.838 120.793 119.950 0.007 0.000 2.075 144 F HA -0.258 4.591 4.527 0.536 0.000 0.297 144 F C 2.431 178.232 175.800 0.001 0.000 1.113 144 F CA 0.585 58.584 58.000 -0.001 0.000 1.218 144 F CB -0.428 38.566 39.000 -0.010 0.000 0.984 144 F HN 0.109 nan 8.300 nan 0.000 0.472 145 D N 0.605 121.127 120.400 0.204 0.000 2.149 145 D HA -0.169 4.793 4.640 0.537 0.000 0.198 145 D C 2.106 178.455 176.300 0.082 0.000 0.990 145 D CA 1.338 55.406 54.000 0.113 0.000 0.839 145 D CB -0.370 40.478 40.800 0.079 0.000 0.948 145 D HN 0.232 nan 8.370 nan 0.000 0.460 146 A N -0.001 122.867 122.820 0.080 0.000 2.119 146 A HA -0.031 4.611 4.320 0.537 0.000 0.216 146 A C 1.289 178.907 177.584 0.057 0.000 1.152 146 A CA 0.566 52.637 52.037 0.057 0.000 0.708 146 A CB 0.063 19.091 19.000 0.046 0.000 0.805 146 A HN 0.111 nan 8.150 nan 0.000 0.460 147 N N 0.086 118.832 118.700 0.076 0.000 2.480 147 N HA 0.062 5.124 4.740 0.537 0.000 0.281 147 N C -0.319 175.213 175.510 0.037 0.000 1.381 147 N CA 0.055 53.140 53.050 0.058 0.000 0.903 147 N CB 0.675 39.207 38.487 0.076 0.000 1.274 147 N HN 0.236 nan 8.380 nan 0.000 0.505 148 T N 0.735 115.310 114.554 0.034 0.000 2.860 148 T HA 0.253 4.924 4.350 0.537 0.000 0.299 148 T C 0.010 174.711 174.700 0.002 0.000 1.045 148 T CA 0.433 62.543 62.100 0.016 0.000 1.071 148 T CB 0.811 69.693 68.868 0.023 0.000 0.985 148 T HN 0.136 nan 8.240 nan 0.000 0.537 149 K N 2.467 122.861 120.400 -0.011 0.000 2.480 149 K HA 0.485 5.127 4.320 0.537 0.000 0.258 149 K C -2.827 173.767 176.600 -0.010 0.000 0.990 149 K CA -2.112 54.168 56.287 -0.011 0.000 0.857 149 K CB 1.372 33.860 32.500 -0.021 0.000 1.384 149 K HN 0.293 nan 8.250 nan 0.000 0.446 150 P HA 0.008 nan 4.420 nan 0.000 0.260 150 P C -0.698 176.597 177.300 -0.008 0.000 1.185 150 P CA 0.422 63.519 63.100 -0.006 0.000 0.763 150 P CB 0.165 31.862 31.700 -0.005 0.000 0.776 151 N N -0.714 117.983 118.700 -0.006 0.000 2.828 151 N HA -0.196 4.866 4.740 0.537 0.000 0.248 151 N C -0.152 175.353 175.510 -0.008 0.000 1.044 151 N CA 0.469 53.516 53.050 -0.004 0.000 0.851 151 N CB -1.433 37.051 38.487 -0.004 0.000 1.136 151 N HN 0.316 nan 8.380 nan 0.000 0.572 152 L N 2.026 123.236 121.223 -0.022 0.000 2.433 152 L HA 0.307 4.969 4.340 0.537 0.000 0.275 152 L C 0.295 177.140 176.870 -0.041 0.000 1.128 152 L CA 0.247 55.058 54.840 -0.048 0.000 0.875 152 L CB 0.318 42.337 42.059 -0.067 0.000 1.171 152 L HN 0.086 nan 8.230 nan 0.000 0.463 153 N N 5.655 124.328 118.700 -0.046 0.000 2.664 153 N HA 0.289 5.351 4.740 0.537 0.000 0.257 153 N C -1.664 173.750 175.510 -0.159 0.000 1.108 153 N CA -0.336 52.698 53.050 -0.026 0.000 0.822 153 N CB 0.404 38.955 38.487 0.106 0.000 1.199 153 N HN 0.593 nan 8.380 nan 0.000 0.529 154 L N 2.478 123.592 121.223 -0.181 0.000 2.259 154 L HA 0.407 5.069 4.340 0.537 0.000 0.288 154 L C 0.219 177.037 176.870 -0.087 0.000 1.051 154 L CA -0.667 54.019 54.840 -0.256 0.000 0.824 154 L CB 1.026 42.789 42.059 -0.493 0.000 1.206 154 L HN 0.203 nan 8.230 nan 0.000 0.429 155 Q N 3.204 122.899 119.800 -0.174 0.000 2.274 155 Q HA 0.358 5.020 4.340 0.537 0.000 0.256 155 Q C -0.522 175.461 176.000 -0.027 0.000 0.927 155 Q CA -0.416 55.341 55.803 -0.077 0.000 0.939 155 Q CB 2.700 31.370 28.738 -0.114 0.000 1.201 155 Q HN 0.336 nan 8.270 nan 0.000 0.426 156 V N 5.168 125.099 119.914 0.028 0.000 2.383 156 V HA 0.415 4.856 4.120 0.537 0.000 0.275 156 V C 0.185 176.261 176.094 -0.030 0.000 1.036 156 V CA -0.410 61.907 62.300 0.029 0.000 0.889 156 V CB 0.990 32.832 31.823 0.032 0.000 0.985 156 V HN 0.559 nan 8.190 nan 0.000 0.459 157 L N 3.452 124.658 121.223 -0.028 0.000 2.333 157 L HA 0.646 5.308 4.340 0.537 0.000 0.269 157 L C 0.141 176.998 176.870 -0.021 0.000 1.010 157 L CA -0.455 54.361 54.840 -0.039 0.000 0.818 157 L CB 2.191 44.240 42.059 -0.017 0.000 1.306 157 L HN 0.618 nan 8.230 nan 0.000 0.430 158 S N 1.589 117.264 115.700 -0.041 0.000 2.462 158 S HA 0.346 5.138 4.470 0.537 0.000 0.294 158 S C -0.500 174.111 174.600 0.019 0.000 1.144 158 S CA -0.557 57.634 58.200 -0.014 0.000 1.088 158 S CB 0.529 63.699 63.200 -0.050 0.000 1.009 158 S HN 0.756 nan 8.310 nan 0.000 0.484 159 N N 5.035 123.767 118.700 0.053 0.000 2.726 159 N HA 0.314 5.376 4.740 0.537 0.000 0.253 159 N C -3.026 172.471 175.510 -0.022 0.000 1.530 159 N CA -1.515 51.578 53.050 0.071 0.000 0.772 159 N CB 1.001 39.628 38.487 0.233 0.000 1.220 159 N HN 0.362 nan 8.380 nan 0.000 0.508 160 P HA 0.081 nan 4.420 nan 0.000 0.270 160 P C -0.607 176.364 177.300 -0.548 0.000 1.223 160 P CA 0.138 63.044 63.100 -0.324 0.000 0.785 160 P CB 0.798 32.261 31.700 -0.395 0.000 0.923 161 E N 0.407 120.283 120.200 -0.540 0.000 2.191 161 E HA 0.409 5.081 4.350 0.537 0.000 0.274 161 E C -1.027 175.211 176.600 -0.604 0.000 0.948 161 E CA -0.344 55.791 56.400 -0.442 0.000 0.802 161 E CB 0.346 29.932 29.700 -0.190 0.000 1.137 161 E HN 0.253 nan 8.360 nan 0.000 0.397 162 F N 2.796 122.745 119.950 -0.001 0.000 2.706 162 F HA 0.233 5.082 4.527 0.536 0.000 0.313 162 F C 0.119 175.930 175.800 0.019 0.000 1.096 162 F CA -0.614 57.388 58.000 0.003 0.000 1.219 162 F CB -0.183 38.805 39.000 -0.020 0.000 1.051 162 F HN 0.343 nan 8.300 nan 0.000 0.568 163 L N 0.617 121.927 121.223 0.144 0.000 2.506 163 L HA 0.552 5.214 4.340 0.537 0.000 0.281 163 L C 0.087 177.024 176.870 0.110 0.000 1.228 163 L CA -0.717 54.195 54.840 0.120 0.000 0.850 163 L CB -0.160 41.956 42.059 0.093 0.000 1.110 163 L HN 0.034 nan 8.230 nan 0.000 0.496 164 A N 2.437 125.323 122.820 0.109 0.000 2.305 164 A HA 0.521 5.162 4.320 0.537 0.000 0.322 164 A C 0.001 177.643 177.584 0.097 0.000 1.187 164 A CA -0.700 51.400 52.037 0.105 0.000 0.825 164 A CB 0.164 19.239 19.000 0.126 0.000 1.164 164 A HN 0.865 nan 8.150 nan 0.000 0.498 165 E N 0.267 120.540 120.200 0.122 0.000 2.418 165 E HA 0.359 5.031 4.350 0.537 0.000 0.261 165 E C 1.252 177.867 176.600 0.025 0.000 1.070 165 E CA 1.070 57.545 56.400 0.125 0.000 0.931 165 E CB 0.435 30.257 29.700 0.204 0.000 0.954 165 E HN 1.264 nan 8.360 nan 0.000 0.439 166 G N 1.772 110.576 108.800 0.006 0.000 2.363 166 G HA2 -0.344 3.938 3.960 0.537 0.000 0.238 166 G HA3 -0.344 3.938 3.960 0.537 0.000 0.238 166 G C 0.851 175.732 174.900 -0.032 0.000 1.062 166 G CA 0.677 45.746 45.100 -0.051 0.000 0.629 166 G HN 0.659 nan 8.290 nan 0.000 0.514 167 T N -2.329 112.226 114.554 0.002 0.000 3.288 167 T HA 0.729 5.401 4.350 0.537 0.000 0.293 167 T C 1.878 176.597 174.700 0.033 0.000 1.008 167 T CA 1.193 63.303 62.100 0.015 0.000 0.929 167 T CB 0.776 69.663 68.868 0.032 0.000 1.152 167 T HN 1.400 nan 8.240 nan 0.000 0.517 168 A N 2.381 125.223 122.820 0.036 0.000 1.883 168 A HA 0.034 4.676 4.320 0.537 0.000 0.217 168 A C 2.163 179.773 177.584 0.042 0.000 1.186 168 A CA 1.292 53.362 52.037 0.055 0.000 0.624 168 A CB -0.613 18.430 19.000 0.073 0.000 0.822 168 A HN 0.495 nan 8.150 nan 0.000 0.444 169 I N 0.103 120.680 120.570 0.012 0.000 2.179 169 I HA -0.213 4.279 4.170 0.537 0.000 0.242 169 I C 2.397 178.522 176.117 0.014 0.000 1.088 169 I CA 1.967 63.262 61.300 -0.008 0.000 1.357 169 I CB -1.249 36.724 38.000 -0.046 0.000 1.051 169 I HN 0.493 nan 8.210 nan 0.000 0.409 170 K N 1.052 121.465 120.400 0.021 0.000 2.032 170 K HA -0.236 4.406 4.320 0.537 0.000 0.209 170 K C 1.627 178.268 176.600 0.068 0.000 1.048 170 K CA 2.082 58.392 56.287 0.039 0.000 0.927 170 K CB -0.033 32.486 32.500 0.033 0.000 0.712 170 K HN 0.207 nan 8.250 nan 0.000 0.441 171 D N 0.787 121.231 120.400 0.073 0.000 2.144 171 D HA -0.128 4.834 4.640 0.537 0.000 0.200 171 D C 2.018 178.398 176.300 0.134 0.000 0.978 171 D CA 0.961 55.018 54.000 0.095 0.000 0.833 171 D CB -0.098 40.758 40.800 0.095 0.000 0.961 171 D HN 0.266 nan 8.370 nan 0.000 0.470 172 L N 0.295 121.601 121.223 0.138 0.000 2.156 172 L HA -0.064 4.598 4.340 0.537 0.000 0.208 172 L C 2.282 179.361 176.870 0.349 0.000 1.095 172 L CA 0.945 55.913 54.840 0.213 0.000 0.770 172 L CB -0.092 42.049 42.059 0.137 0.000 0.914 172 L HN -0.075 nan 8.230 nan 0.000 0.439 173 K N -0.383 120.149 120.400 0.219 0.000 2.167 173 K HA -0.056 4.586 4.320 0.537 0.000 0.203 173 K C 0.572 177.381 176.600 0.348 0.000 1.052 173 K CA 0.672 57.110 56.287 0.251 0.000 0.956 173 K CB 0.073 32.626 32.500 0.088 0.000 0.735 173 K HN 0.064 nan 8.250 nan 0.000 0.451 174 N N 0.821 119.653 118.700 0.220 0.000 2.723 174 N HA 0.132 5.194 4.740 0.537 0.000 0.290 174 N C -2.868 172.706 175.510 0.107 0.000 1.882 174 N CA -1.954 51.190 53.050 0.157 0.000 0.851 174 N CB 0.721 39.273 38.487 0.108 0.000 1.234 174 N HN -0.113 nan 8.380 nan 0.000 0.491 175 P HA 0.193 nan 4.420 nan 0.000 0.271 175 P C 0.078 177.378 177.300 0.001 0.000 1.218 175 P CA -0.073 63.063 63.100 0.059 0.000 0.780 175 P CB 1.456 33.187 31.700 0.051 0.000 0.901 176 D N 0.991 121.375 120.400 -0.027 0.000 2.117 176 D HA -0.088 4.874 4.640 0.537 0.000 0.197 176 D C 1.065 177.303 176.300 -0.103 0.000 0.987 176 D CA 1.673 55.630 54.000 -0.072 0.000 0.829 176 D CB 0.205 40.938 40.800 -0.112 0.000 0.961 176 D HN 0.462 nan 8.370 nan 0.000 0.460 177 R N -0.853 119.574 120.500 -0.121 0.000 2.716 177 R HA 0.468 5.130 4.340 0.537 0.000 0.271 177 R C -1.739 174.521 176.300 -0.066 0.000 1.028 177 R CA -0.782 55.246 56.100 -0.120 0.000 0.883 177 R CB 0.684 30.887 30.300 -0.160 0.000 1.250 177 R HN -0.182 nan 8.270 nan 0.000 0.465 178 V N 1.767 121.620 119.914 -0.102 0.000 2.513 178 V HA 0.540 4.982 4.120 0.537 0.000 0.299 178 V C -0.685 175.380 176.094 -0.049 0.000 1.035 178 V CA -0.935 61.284 62.300 -0.135 0.000 0.889 178 V CB 1.531 33.103 31.823 -0.418 0.000 0.988 178 V HN 0.652 nan 8.190 nan 0.000 0.440 179 L N 6.507 127.760 121.223 0.050 0.000 2.356 179 L HA 0.731 5.393 4.340 0.537 0.000 0.277 179 L C -0.884 176.000 176.870 0.024 0.000 0.996 179 L CA 0.074 54.958 54.840 0.073 0.000 0.822 179 L CB 1.418 43.613 42.059 0.226 0.000 1.256 179 L HN 0.574 nan 8.230 nan 0.000 0.413 180 I N 4.429 125.005 120.570 0.010 0.000 2.499 180 I HA 0.599 5.091 4.170 0.537 0.000 0.288 180 I C 0.137 176.243 176.117 -0.018 0.000 1.048 180 I CA -0.591 60.718 61.300 0.015 0.000 1.062 180 I CB 2.111 40.136 38.000 0.043 0.000 1.238 180 I HN 0.743 nan 8.210 nan 0.000 0.426 181 G N 3.395 112.168 108.800 -0.045 0.000 2.415 181 G HA2 0.790 5.072 3.960 0.537 0.000 0.327 181 G HA3 0.790 5.072 3.960 0.537 0.000 0.327 181 G C -0.585 174.231 174.900 -0.140 0.000 1.182 181 G CA -0.649 44.383 45.100 -0.112 0.000 0.924 181 G HN 0.851 nan 8.290 nan 0.000 0.470 182 G N 0.662 109.365 108.800 -0.162 0.000 2.645 182 G HA2 0.505 4.787 3.960 0.537 0.000 0.292 182 G HA3 0.505 4.787 3.960 0.537 0.000 0.292 182 G C -1.483 173.316 174.900 -0.169 0.000 1.415 182 G CA -0.785 44.222 45.100 -0.155 0.000 0.785 182 G HN 0.477 nan 8.290 nan 0.000 0.483 183 D N 0.040 120.364 120.400 -0.126 0.000 2.423 183 D HA 0.408 5.370 4.640 0.537 0.000 0.238 183 D C 1.568 177.836 176.300 -0.053 0.000 1.142 183 D CA 0.709 54.657 54.000 -0.087 0.000 0.884 183 D CB 1.032 41.810 40.800 -0.037 0.000 1.199 183 D HN 0.654 nan 8.370 nan 0.000 0.438 184 E N 0.675 120.855 120.200 -0.035 0.000 2.478 184 E HA -0.022 4.650 4.350 0.537 0.000 0.198 184 E C 1.007 177.604 176.600 -0.005 0.000 1.046 184 E CA 0.744 57.134 56.400 -0.017 0.000 0.870 184 E CB -0.909 28.789 29.700 -0.004 0.000 0.818 184 E HN 0.563 nan 8.360 nan 0.000 0.527 185 T N -2.605 111.948 114.554 -0.002 0.000 2.802 185 T HA 0.250 4.922 4.350 0.537 0.000 0.305 185 T C -1.550 173.151 174.700 0.003 0.000 1.053 185 T CA -0.716 61.386 62.100 0.005 0.000 1.058 185 T CB 1.357 70.232 68.868 0.010 0.000 0.988 185 T HN -0.077 nan 8.240 nan 0.000 0.539 186 P HA -0.082 nan 4.420 nan 0.000 0.215 186 P C 1.648 178.951 177.300 0.005 0.000 1.153 186 P CA 0.908 64.009 63.100 0.002 0.000 0.853 186 P CB 0.079 31.779 31.700 -0.001 0.000 0.788 187 E N -0.622 119.584 120.200 0.010 0.000 2.072 187 E HA -0.085 4.587 4.350 0.537 0.000 0.191 187 E C 2.289 178.909 176.600 0.033 0.000 0.985 187 E CA 1.512 57.927 56.400 0.025 0.000 0.801 187 E CB -1.181 28.542 29.700 0.038 0.000 0.750 187 E HN 0.239 nan 8.360 nan 0.000 0.452 188 G N 1.448 110.258 108.800 0.015 0.000 2.446 188 G HA2 -0.273 4.009 3.960 0.537 0.000 0.217 188 G HA3 -0.273 4.009 3.960 0.537 0.000 0.217 188 G C 1.521 176.424 174.900 0.004 0.000 1.168 188 G CA 0.509 45.609 45.100 0.001 0.000 0.771 188 G HN 0.164 nan 8.290 nan 0.000 0.551 189 Q N 0.108 119.910 119.800 0.004 0.000 2.167 189 Q HA -0.071 4.591 4.340 0.537 0.000 0.202 189 Q C 2.958 178.973 176.000 0.024 0.000 0.970 189 Q CA 1.760 57.568 55.803 0.008 0.000 0.855 189 Q CB -0.638 28.102 28.738 0.004 0.000 0.911 189 Q HN 0.584 nan 8.270 nan 0.000 0.438 190 R N 0.694 121.211 120.500 0.029 0.000 2.115 190 R HA 0.140 4.802 4.340 0.537 0.000 0.230 190 R C 2.185 178.535 176.300 0.083 0.000 1.111 190 R CA 1.505 57.632 56.100 0.046 0.000 0.976 190 R CB -1.179 29.132 30.300 0.019 0.000 0.870 190 R HN 0.378 nan 8.270 nan 0.000 0.445 191 A N 0.370 123.236 122.820 0.077 0.000 1.872 191 A HA 0.062 4.703 4.320 0.537 0.000 0.214 191 A C 2.552 180.173 177.584 0.063 0.000 1.187 191 A CA 1.497 53.580 52.037 0.077 0.000 0.614 191 A CB -0.434 18.581 19.000 0.024 0.000 0.826 191 A HN 0.303 nan 8.150 nan 0.000 0.442 192 V N 0.117 120.057 119.914 0.042 0.000 2.287 192 V HA -0.298 4.144 4.120 0.537 0.000 0.248 192 V C 2.786 178.919 176.094 0.065 0.000 1.053 192 V CA 2.437 64.763 62.300 0.043 0.000 1.027 192 V CB -0.770 31.065 31.823 0.019 0.000 0.646 192 V HN 0.703 nan 8.190 nan 0.000 0.447 193 Q N 0.518 120.356 119.800 0.063 0.000 2.119 193 Q HA -0.103 4.559 4.340 0.537 0.000 0.201 193 Q C 2.104 178.159 176.000 0.092 0.000 0.972 193 Q CA 2.097 57.940 55.803 0.067 0.000 0.847 193 Q CB -0.656 28.114 28.738 0.054 0.000 0.903 193 Q HN 0.589 nan 8.270 nan 0.000 0.433 194 A N 0.185 123.081 122.820 0.126 0.000 1.902 194 A HA -0.146 4.496 4.320 0.537 0.000 0.217 194 A C 1.990 179.643 177.584 0.116 0.000 1.181 194 A CA 1.584 53.722 52.037 0.168 0.000 0.623 194 A CB -0.846 18.344 19.000 0.318 0.000 0.818 194 A HN 0.470 nan 8.150 nan 0.000 0.443 195 L N -0.287 120.994 121.223 0.097 0.000 2.056 195 L HA -0.109 4.553 4.340 0.537 0.000 0.207 195 L C 2.439 179.382 176.870 0.121 0.000 1.078 195 L CA 1.931 56.814 54.840 0.072 0.000 0.749 195 L CB -1.052 41.069 42.059 0.103 0.000 0.901 195 L HN 0.458 nan 8.230 nan 0.000 0.433 196 C N -0.040 119.350 119.300 0.151 0.000 2.398 196 C HA -0.221 4.561 4.460 0.537 0.000 0.276 196 C C 3.007 178.066 174.990 0.115 0.000 1.222 196 C CA 0.888 59.998 59.018 0.154 0.000 1.746 196 C CB -1.717 26.076 27.740 0.088 0.000 2.039 196 C HN 0.726 nan 8.230 nan 0.000 0.470 197 A N -0.030 122.845 122.820 0.092 0.000 1.978 197 A HA -0.093 4.549 4.320 0.537 0.000 0.220 197 A C 2.246 179.944 177.584 0.191 0.000 1.170 197 A CA 2.140 54.236 52.037 0.099 0.000 0.636 197 A CB -0.602 18.447 19.000 0.083 0.000 0.810 197 A HN 0.408 nan 8.150 nan 0.000 0.448 198 V N -1.556 118.419 119.914 0.103 0.000 2.237 198 V HA -0.295 4.147 4.120 0.537 0.000 0.245 198 V C 2.312 178.435 176.094 0.049 0.000 1.046 198 V CA 2.034 64.354 62.300 0.033 0.000 1.007 198 V CB -1.154 30.564 31.823 -0.175 0.000 0.638 198 V HN 0.694 nan 8.190 nan 0.000 0.445 199 Y N 0.451 120.730 120.300 -0.035 0.000 2.274 199 Y HA -0.190 4.681 4.550 0.536 0.000 0.290 199 Y C 2.530 178.160 175.900 -0.449 0.000 1.145 199 Y CA 1.399 59.201 58.100 -0.497 0.000 1.203 199 Y CB -0.183 38.033 38.460 -0.406 0.000 0.984 199 Y HN 0.330 nan 8.280 nan 0.000 0.533 200 E N -0.878 119.334 120.200 0.020 0.000 2.472 200 E HA -0.172 4.500 4.350 0.537 0.000 0.200 200 E C 1.217 177.847 176.600 0.050 0.000 1.046 200 E CA 0.440 56.837 56.400 -0.006 0.000 0.871 200 E CB -0.126 29.571 29.700 -0.005 0.000 0.806 200 E HN 0.642 nan 8.360 nan 0.000 0.533 201 H N -1.207 117.923 119.070 0.101 0.000 2.456 201 H HA -0.147 4.731 4.556 0.537 0.000 0.296 201 H C 1.316 176.858 175.328 0.358 0.000 1.079 201 H CA 1.781 57.970 56.048 0.235 0.000 1.322 201 H CB -0.032 29.932 29.762 0.336 0.000 1.388 201 H HN 0.512 nan 8.280 nan 0.000 0.538 202 W N -2.377 119.038 121.300 0.193 0.000 1.952 202 W HA 0.425 5.407 4.660 0.536 0.000 0.236 202 W C -1.339 175.251 176.519 0.119 0.000 0.880 202 W CA -0.144 57.284 57.345 0.137 0.000 1.095 202 W CB 0.428 29.973 29.460 0.142 0.000 0.933 202 W HN -0.310 nan 8.180 nan 0.000 0.553 203 V N 4.048 123.718 119.914 -0.407 0.000 2.398 203 V HA 0.422 4.864 4.120 0.537 0.000 0.286 203 V C -1.903 174.103 176.094 -0.146 0.000 1.026 203 V CA -2.056 60.047 62.300 -0.328 0.000 0.868 203 V CB 1.221 32.748 31.823 -0.492 0.000 0.982 203 V HN -0.260 nan 8.190 nan 0.000 0.443 204 P HA 0.123 nan 4.420 nan 0.000 0.266 204 P C 0.533 177.796 177.300 -0.061 0.000 1.195 204 P CA -0.256 62.815 63.100 -0.049 0.000 0.768 204 P CB 0.653 32.335 31.700 -0.030 0.000 0.838 205 R N 3.687 124.161 120.500 -0.044 0.000 2.120 205 R HA -0.166 4.496 4.340 0.537 0.000 0.234 205 R C 1.792 178.066 176.300 -0.042 0.000 1.123 205 R CA 1.716 57.792 56.100 -0.040 0.000 0.975 205 R CB -0.885 29.400 30.300 -0.026 0.000 0.866 205 R HN 0.552 nan 8.270 nan 0.000 0.446 206 E N 0.345 120.521 120.200 -0.039 0.000 2.333 206 E HA -0.190 4.482 4.350 0.537 0.000 0.198 206 E C 0.771 177.341 176.600 -0.051 0.000 1.007 206 E CA 1.124 57.501 56.400 -0.039 0.000 0.845 206 E CB -0.146 29.535 29.700 -0.032 0.000 0.766 206 E HN 0.356 nan 8.360 nan 0.000 0.507 207 K N 0.532 120.894 120.400 -0.063 0.000 2.404 207 K HA 0.257 4.899 4.320 0.537 0.000 0.194 207 K C 0.494 177.037 176.600 -0.095 0.000 1.023 207 K CA -0.009 56.230 56.287 -0.079 0.000 1.094 207 K CB 0.412 32.862 32.500 -0.083 0.000 0.841 207 K HN 0.131 nan 8.250 nan 0.000 0.523 208 I N 2.574 123.092 120.570 -0.086 0.000 2.301 208 I HA 0.139 4.631 4.170 0.537 0.000 0.292 208 I C -0.308 175.774 176.117 -0.058 0.000 1.046 208 I CA -0.470 60.778 61.300 -0.087 0.000 1.282 208 I CB 0.719 38.676 38.000 -0.072 0.000 1.409 208 I HN -0.111 nan 8.210 nan 0.000 0.484 209 L N 6.584 127.775 121.223 -0.055 0.000 2.289 209 L HA 0.488 5.150 4.340 0.537 0.000 0.285 209 L C 0.364 177.219 176.870 -0.026 0.000 1.049 209 L CA -0.413 54.404 54.840 -0.039 0.000 0.804 209 L CB 1.615 43.649 42.059 -0.042 0.000 1.195 209 L HN 0.612 nan 8.230 nan 0.000 0.428 210 T N -1.023 113.517 114.554 -0.023 0.000 2.863 210 T HA 0.722 5.394 4.350 0.537 0.000 0.285 210 T C -0.377 174.306 174.700 -0.029 0.000 1.009 210 T CA -0.598 61.490 62.100 -0.021 0.000 0.989 210 T CB 2.488 71.347 68.868 -0.015 0.000 1.004 210 T HN 0.646 nan 8.240 nan 0.000 0.455 211 T N 1.046 115.575 114.554 -0.042 0.000 2.637 211 T HA 0.481 5.153 4.350 0.537 0.000 0.303 211 T C -1.241 173.399 174.700 -0.099 0.000 1.288 211 T CA -0.608 61.460 62.100 -0.054 0.000 1.040 211 T CB 0.818 69.663 68.868 -0.039 0.000 1.644 211 T HN 1.026 nan 8.240 nan 0.000 0.480 212 N N 0.075 118.698 118.700 -0.129 0.000 2.445 212 N HA 0.284 5.346 4.740 0.537 0.000 0.264 212 N C 1.110 176.392 175.510 -0.381 0.000 1.227 212 N CA 0.346 53.234 53.050 -0.269 0.000 0.963 212 N CB -0.094 38.233 38.487 -0.265 0.000 1.188 212 N HN 0.543 nan 8.380 nan 0.000 0.491 213 T N -1.002 113.117 114.554 -0.725 0.000 2.759 213 T HA -0.162 4.510 4.350 0.537 0.000 0.269 213 T C 1.060 175.495 174.700 -0.441 0.000 1.042 213 T CA 1.525 63.165 62.100 -0.766 0.000 1.140 213 T CB -0.510 67.509 68.868 -1.415 0.000 0.864 213 T HN 0.651 nan 8.240 nan 0.000 0.455 214 W N 1.376 122.681 121.300 0.008 0.000 2.441 214 W HA 0.039 5.020 4.660 0.535 0.000 0.302 214 W C 2.923 179.447 176.519 0.009 0.000 1.191 214 W CA 0.128 57.477 57.345 0.006 0.000 1.327 214 W CB -0.562 28.901 29.460 0.005 0.000 1.128 214 W HN 0.067 nan 8.180 nan 0.000 0.522 215 S N 0.332 116.137 115.700 0.176 0.000 2.382 215 S HA -0.234 4.558 4.470 0.537 0.000 0.228 215 S C 1.888 176.525 174.600 0.062 0.000 1.027 215 S CA 1.580 59.838 58.200 0.097 0.000 0.991 215 S CB -0.688 62.542 63.200 0.050 0.000 0.823 215 S HN 0.250 nan 8.310 nan 0.000 0.469 216 S N 1.256 116.970 115.700 0.023 0.000 2.348 216 S HA -0.150 4.642 4.470 0.537 0.000 0.221 216 S C 1.841 176.474 174.600 0.055 0.000 1.033 216 S CA 1.309 59.525 58.200 0.027 0.000 1.010 216 S CB -0.332 62.854 63.200 -0.023 0.000 0.891 216 S HN 0.556 nan 8.310 nan 0.000 0.442 217 E N 0.272 120.514 120.200 0.070 0.000 2.058 217 E HA -0.159 4.513 4.350 0.537 0.000 0.194 217 E C 2.077 178.726 176.600 0.081 0.000 0.997 217 E CA 1.359 57.811 56.400 0.086 0.000 0.801 217 E CB -0.290 29.499 29.700 0.149 0.000 0.746 217 E HN 0.362 nan 8.360 nan 0.000 0.450 218 L N 0.875 122.157 121.223 0.098 0.000 2.083 218 L HA -0.141 4.521 4.340 0.537 0.000 0.209 218 L C 2.129 179.029 176.870 0.050 0.000 1.083 218 L CA 1.674 56.555 54.840 0.068 0.000 0.752 218 L CB -0.422 41.685 42.059 0.079 0.000 0.899 218 L HN -0.066 nan 8.230 nan 0.000 0.433 219 S N -0.459 115.280 115.700 0.065 0.000 2.370 219 S HA -0.224 4.568 4.470 0.537 0.000 0.226 219 S C 1.936 176.606 174.600 0.117 0.000 1.033 219 S CA 1.515 59.754 58.200 0.065 0.000 1.011 219 S CB -0.310 62.934 63.200 0.074 0.000 0.852 219 S HN 0.384 nan 8.310 nan 0.000 0.457 220 K N 1.826 122.316 120.400 0.150 0.000 2.026 220 K HA 0.057 4.699 4.320 0.537 0.000 0.208 220 K C 1.800 178.454 176.600 0.090 0.000 1.048 220 K CA 1.308 57.698 56.287 0.172 0.000 0.929 220 K CB -0.687 31.821 32.500 0.014 0.000 0.713 220 K HN 0.331 nan 8.250 nan 0.000 0.439 221 L N -0.089 121.151 121.223 0.027 0.000 2.056 221 L HA -0.080 4.582 4.340 0.537 0.000 0.207 221 L C 2.497 179.309 176.870 -0.096 0.000 1.078 221 L CA 1.255 56.076 54.840 -0.033 0.000 0.749 221 L CB -0.674 41.356 42.059 -0.049 0.000 0.901 221 L HN 0.273 nan 8.230 nan 0.000 0.433 222 A N 0.099 122.877 122.820 -0.069 0.000 1.902 222 A HA -0.149 4.492 4.320 0.537 0.000 0.217 222 A C 2.548 180.148 177.584 0.027 0.000 1.181 222 A CA 1.653 53.653 52.037 -0.062 0.000 0.623 222 A CB -0.685 18.322 19.000 0.013 0.000 0.818 222 A HN 0.391 nan 8.150 nan 0.000 0.443 223 A N 0.306 123.127 122.820 0.002 0.000 1.883 223 A HA -0.229 4.413 4.320 0.537 0.000 0.217 223 A C 1.932 179.512 177.584 -0.007 0.000 1.186 223 A CA 2.049 54.078 52.037 -0.014 0.000 0.624 223 A CB -0.680 18.331 19.000 0.019 0.000 0.822 223 A HN 0.526 nan 8.150 nan 0.000 0.444 224 N N 0.159 118.857 118.700 -0.003 0.000 2.188 224 N HA -0.040 5.022 4.740 0.537 0.000 0.184 224 N C 1.813 177.100 175.510 -0.372 0.000 1.018 224 N CA 1.448 54.439 53.050 -0.098 0.000 0.858 224 N CB -0.515 38.030 38.487 0.096 0.000 0.989 224 N HN 0.468 nan 8.380 nan 0.000 0.426 225 A N 0.042 122.692 122.820 -0.285 0.000 1.877 225 A HA -0.082 4.559 4.320 0.537 0.000 0.216 225 A C 1.998 179.493 177.584 -0.148 0.000 1.186 225 A CA 0.976 52.775 52.037 -0.397 0.000 0.620 225 A CB -0.941 17.471 19.000 -0.979 0.000 0.822 225 A HN 0.194 nan 8.150 nan 0.000 0.443 226 F N 0.044 119.904 119.950 -0.151 0.000 2.126 226 F HA -0.152 4.696 4.527 0.535 0.000 0.299 226 F C 2.156 177.893 175.800 -0.105 0.000 1.096 226 F CA 1.625 59.628 58.000 0.005 0.000 1.255 226 F CB -0.467 38.529 39.000 -0.007 0.000 0.997 226 F HN 0.101 nan 8.300 nan 0.000 0.479 227 L N -0.762 120.404 121.223 -0.095 0.000 1.994 227 L HA -0.203 4.459 4.340 0.537 0.000 0.208 227 L C 2.721 179.435 176.870 -0.260 0.000 1.071 227 L CA 1.284 55.990 54.840 -0.223 0.000 0.745 227 L CB -1.148 40.692 42.059 -0.365 0.000 0.892 227 L HN 0.105 nan 8.230 nan 0.000 0.431 228 A N -0.590 121.755 122.820 -0.791 0.000 1.940 228 A HA -0.296 4.346 4.320 0.537 0.000 0.219 228 A C 2.280 179.738 177.584 -0.211 0.000 1.176 228 A CA 1.961 53.487 52.037 -0.851 0.000 0.631 228 A CB -0.627 17.622 19.000 -1.250 0.000 0.814 228 A HN 0.533 nan 8.150 nan 0.000 0.446 229 Q N -0.438 119.313 119.800 -0.082 0.000 2.124 229 Q HA -0.193 4.469 4.340 0.537 0.000 0.202 229 Q C 2.233 178.259 176.000 0.044 0.000 0.977 229 Q CA 1.511 57.327 55.803 0.023 0.000 0.850 229 Q CB -0.115 28.642 28.738 0.032 0.000 0.901 229 Q HN 0.689 nan 8.270 nan 0.000 0.429 230 R N -0.087 120.459 120.500 0.076 0.000 2.091 230 R HA -0.128 4.534 4.340 0.537 0.000 0.238 230 R C 2.285 178.669 176.300 0.141 0.000 1.136 230 R CA 1.632 57.807 56.100 0.125 0.000 0.959 230 R CB -0.300 30.115 30.300 0.192 0.000 0.856 230 R HN 0.362 nan 8.270 nan 0.000 0.437 231 I N -0.038 120.637 120.570 0.175 0.000 2.233 231 I HA -0.223 4.269 4.170 0.537 0.000 0.243 231 I C 2.226 178.454 176.117 0.186 0.000 1.093 231 I CA 1.128 62.540 61.300 0.187 0.000 1.380 231 I CB -0.206 37.958 38.000 0.274 0.000 1.067 231 I HN 0.044 nan 8.210 nan 0.000 0.413 232 S N 0.203 116.037 115.700 0.223 0.000 2.382 232 S HA -0.153 4.639 4.470 0.537 0.000 0.228 232 S C 2.235 176.885 174.600 0.085 0.000 1.027 232 S CA 1.535 59.835 58.200 0.168 0.000 0.991 232 S CB -0.144 63.170 63.200 0.191 0.000 0.823 232 S HN 0.369 nan 8.310 nan 0.000 0.469 233 S N 1.326 117.063 115.700 0.062 0.000 2.348 233 S HA -0.041 4.751 4.470 0.537 0.000 0.221 233 S C 1.812 176.437 174.600 0.042 0.000 1.033 233 S CA 0.984 59.203 58.200 0.031 0.000 1.010 233 S CB -0.354 62.856 63.200 0.018 0.000 0.891 233 S HN 0.384 nan 8.310 nan 0.000 0.442 234 I N 2.721 123.324 120.570 0.056 0.000 2.394 234 I HA -0.107 4.385 4.170 0.537 0.000 0.251 234 I C 1.624 177.766 176.117 0.042 0.000 1.136 234 I CA 1.067 62.395 61.300 0.047 0.000 1.425 234 I CB -0.447 37.583 38.000 0.049 0.000 1.079 234 I HN 0.116 nan 8.210 nan 0.000 0.425 235 N N 0.098 118.828 118.700 0.049 0.000 2.188 235 N HA -0.152 4.910 4.740 0.537 0.000 0.184 235 N C 2.136 177.682 175.510 0.060 0.000 1.018 235 N CA 1.566 54.639 53.050 0.040 0.000 0.858 235 N CB -0.486 38.021 38.487 0.034 0.000 0.989 235 N HN 0.539 nan 8.380 nan 0.000 0.426 236 S N 0.726 116.468 115.700 0.070 0.000 2.368 236 S HA -0.065 4.727 4.470 0.537 0.000 0.225 236 S C 1.907 176.546 174.600 0.064 0.000 1.030 236 S CA 0.666 58.915 58.200 0.081 0.000 0.999 236 S CB -0.339 62.887 63.200 0.043 0.000 0.844 236 S HN 0.081 nan 8.310 nan 0.000 0.459 237 I N 3.450 124.046 120.570 0.044 0.000 2.315 237 I HA -0.102 4.390 4.170 0.537 0.000 0.248 237 I C 2.994 179.134 176.117 0.039 0.000 1.117 237 I CA 1.448 62.770 61.300 0.036 0.000 1.404 237 I CB -1.998 36.019 38.000 0.028 0.000 1.071 237 I HN 0.619 nan 8.210 nan 0.000 0.419 238 S N 1.689 117.412 115.700 0.039 0.000 2.383 238 S HA -0.164 4.628 4.470 0.537 0.000 0.229 238 S C 2.276 176.904 174.600 0.047 0.000 1.030 238 S CA 1.162 59.384 58.200 0.036 0.000 1.002 238 S CB -0.642 62.572 63.200 0.023 0.000 0.829 238 S HN 0.394 nan 8.310 nan 0.000 0.467 239 A N 1.820 124.680 122.820 0.067 0.000 1.902 239 A HA 0.126 4.768 4.320 0.537 0.000 0.217 239 A C 2.357 179.985 177.584 0.073 0.000 1.181 239 A CA 1.473 53.564 52.037 0.090 0.000 0.623 239 A CB -0.869 18.237 19.000 0.177 0.000 0.818 239 A HN 0.546 nan 8.150 nan 0.000 0.443 240 L N -0.950 120.309 121.223 0.060 0.000 2.093 240 L HA -0.217 4.445 4.340 0.537 0.000 0.208 240 L C 2.705 179.596 176.870 0.036 0.000 1.085 240 L CA 1.111 55.976 54.840 0.043 0.000 0.755 240 L CB -0.458 41.620 42.059 0.032 0.000 0.904 240 L HN 0.511 nan 8.230 nan 0.000 0.435 241 C N -0.014 119.306 119.300 0.035 0.000 2.413 241 C HA -0.181 4.601 4.460 0.537 0.000 0.276 241 C C 2.589 177.600 174.990 0.034 0.000 1.236 241 C CA 0.871 59.907 59.018 0.030 0.000 1.735 241 C CB -0.809 26.947 27.740 0.027 0.000 2.031 241 C HN 0.526 nan 8.230 nan 0.000 0.474 242 E N 0.797 121.022 120.200 0.042 0.000 2.160 242 E HA -0.166 4.506 4.350 0.537 0.000 0.195 242 E C 2.203 178.828 176.600 0.042 0.000 0.991 242 E CA 1.432 57.860 56.400 0.047 0.000 0.810 242 E CB -0.212 29.521 29.700 0.055 0.000 0.742 242 E HN 0.708 nan 8.360 nan 0.000 0.466 243 A N 0.643 123.488 122.820 0.041 0.000 2.072 243 A HA -0.053 4.589 4.320 0.537 0.000 0.216 243 A C 2.165 179.766 177.584 0.028 0.000 1.156 243 A CA 1.389 53.447 52.037 0.036 0.000 0.701 243 A CB -0.172 18.850 19.000 0.038 0.000 0.816 243 A HN 0.328 nan 8.150 nan 0.000 0.458 244 T N -5.947 108.622 114.554 0.026 0.000 3.010 244 T HA 0.429 5.101 4.350 0.537 0.000 0.257 244 T C 1.334 176.046 174.700 0.019 0.000 1.020 244 T CA 1.073 63.185 62.100 0.021 0.000 0.938 244 T CB 0.405 69.284 68.868 0.018 0.000 1.049 244 T HN 1.563 nan 8.240 nan 0.000 0.522 245 G N 1.446 110.260 108.800 0.022 0.000 2.159 245 G HA2 -0.031 4.251 3.960 0.537 0.000 0.256 245 G HA3 -0.031 4.251 3.960 0.537 0.000 0.256 245 G C 0.357 175.266 174.900 0.015 0.000 0.977 245 G CA -0.015 45.097 45.100 0.020 0.000 0.652 245 G HN 1.152 nan 8.290 nan 0.000 0.531 246 A N -0.501 122.329 122.820 0.015 0.000 2.272 246 A HA 0.609 5.251 4.320 0.537 0.000 0.275 246 A C 0.157 177.747 177.584 0.011 0.000 1.096 246 A CA 0.361 52.405 52.037 0.011 0.000 0.822 246 A CB 0.618 19.625 19.000 0.012 0.000 1.088 246 A HN 0.395 nan 8.150 nan 0.000 0.495 247 D N 0.493 120.895 120.400 0.004 0.000 2.391 247 D HA 0.231 5.193 4.640 0.537 0.000 0.245 247 D C 0.686 176.988 176.300 0.002 0.000 1.069 247 D CA -0.414 53.586 54.000 -0.001 0.000 0.831 247 D CB 1.956 42.746 40.800 -0.016 0.000 1.204 247 D HN 0.150 nan 8.370 nan 0.000 0.503 248 V N 4.500 124.418 119.914 0.007 0.000 2.594 248 V HA -0.148 4.294 4.120 0.537 0.000 0.253 248 V C 1.823 177.921 176.094 0.006 0.000 1.069 248 V CA 1.663 63.969 62.300 0.010 0.000 1.082 248 V CB -0.113 31.718 31.823 0.014 0.000 0.680 248 V HN 0.515 nan 8.190 nan 0.000 0.469 249 E N -0.250 119.948 120.200 -0.003 0.000 2.158 249 E HA -0.156 4.516 4.350 0.537 0.000 0.191 249 E C 2.129 178.728 176.600 -0.002 0.000 0.982 249 E CA 1.122 57.520 56.400 -0.004 0.000 0.823 249 E CB -0.076 29.615 29.700 -0.015 0.000 0.766 249 E HN 0.745 nan 8.360 nan 0.000 0.468 250 E N 0.559 120.756 120.200 -0.005 0.000 2.072 250 E HA -0.099 4.573 4.350 0.537 0.000 0.191 250 E C 2.269 178.872 176.600 0.005 0.000 0.985 250 E CA 0.872 57.271 56.400 -0.002 0.000 0.801 250 E CB 0.051 29.748 29.700 -0.005 0.000 0.750 250 E HN 0.014 nan 8.360 nan 0.000 0.452 251 V N 1.630 121.548 119.914 0.007 0.000 2.343 251 V HA -0.268 4.174 4.120 0.537 0.000 0.247 251 V C 2.388 178.491 176.094 0.015 0.000 1.051 251 V CA 1.864 64.170 62.300 0.011 0.000 1.036 251 V CB -0.709 31.122 31.823 0.013 0.000 0.654 251 V HN 0.303 nan 8.190 nan 0.000 0.451 252 A N -0.264 122.566 122.820 0.016 0.000 1.940 252 A HA -0.238 4.404 4.320 0.537 0.000 0.219 252 A C 2.393 179.990 177.584 0.022 0.000 1.176 252 A CA 2.539 54.590 52.037 0.022 0.000 0.631 252 A CB -0.975 18.038 19.000 0.022 0.000 0.814 252 A HN 0.518 nan 8.150 nan 0.000 0.446 253 T N 0.349 114.912 114.554 0.016 0.000 2.708 253 T HA -0.042 4.630 4.350 0.537 0.000 0.266 253 T C 2.235 176.945 174.700 0.017 0.000 1.037 253 T CA 1.669 63.779 62.100 0.016 0.000 1.146 253 T CB -0.486 68.388 68.868 0.011 0.000 0.865 253 T HN 0.612 nan 8.240 nan 0.000 0.435 254 A N 1.112 123.940 122.820 0.014 0.000 1.877 254 A HA -0.022 4.620 4.320 0.537 0.000 0.216 254 A C 2.308 179.902 177.584 0.017 0.000 1.186 254 A CA 1.252 53.297 52.037 0.014 0.000 0.620 254 A CB -0.805 18.202 19.000 0.011 0.000 0.822 254 A HN 0.515 nan 8.150 nan 0.000 0.443 255 I N -0.343 120.239 120.570 0.020 0.000 2.179 255 I HA -0.208 4.284 4.170 0.537 0.000 0.242 255 I C 2.629 178.763 176.117 0.028 0.000 1.088 255 I CA 1.316 62.630 61.300 0.024 0.000 1.357 255 I CB -0.585 37.431 38.000 0.028 0.000 1.051 255 I HN 0.399 nan 8.210 nan 0.000 0.409 256 G N 0.025 108.843 108.800 0.031 0.000 2.534 256 G HA2 -0.143 4.139 3.960 0.537 0.000 0.217 256 G HA3 -0.143 4.139 3.960 0.537 0.000 0.217 256 G C 1.663 176.581 174.900 0.029 0.000 1.128 256 G CA 0.127 45.248 45.100 0.035 0.000 0.784 256 G HN 0.250 nan 8.290 nan 0.000 0.542 257 M N 0.453 120.067 119.600 0.023 0.000 2.476 257 M HA 0.056 4.858 4.480 0.537 0.000 0.262 257 M C 0.553 176.864 176.300 0.018 0.000 1.079 257 M CA 0.208 55.520 55.300 0.019 0.000 1.104 257 M CB 0.153 32.762 32.600 0.016 0.000 1.409 257 M HN -0.007 nan 8.290 nan 0.000 0.467 258 D N 1.339 121.750 120.400 0.019 0.000 2.382 258 D HA -0.030 4.932 4.640 0.537 0.000 0.259 258 D C 0.673 176.984 176.300 0.019 0.000 1.224 258 D CA 0.514 54.525 54.000 0.018 0.000 0.894 258 D CB 0.847 41.659 40.800 0.020 0.000 1.127 258 D HN 0.321 nan 8.370 nan 0.000 0.487 259 Q N 2.875 122.684 119.800 0.015 0.000 2.291 259 Q HA -0.106 4.556 4.340 0.537 0.000 0.205 259 Q C 1.622 177.630 176.000 0.014 0.000 0.970 259 Q CA 0.794 56.605 55.803 0.013 0.000 0.876 259 Q CB 0.330 29.073 28.738 0.009 0.000 0.935 259 Q HN 0.455 nan 8.270 nan 0.000 0.455 260 R N -0.143 120.367 120.500 0.016 0.000 2.148 260 R HA -0.007 4.655 4.340 0.537 0.000 0.223 260 R C 1.906 178.223 176.300 0.029 0.000 1.088 260 R CA 0.858 56.970 56.100 0.019 0.000 0.985 260 R CB 0.050 30.361 30.300 0.019 0.000 0.880 260 R HN 0.245 nan 8.270 nan 0.000 0.451 261 I N -0.329 120.261 120.570 0.033 0.000 2.494 261 I HA 0.103 4.595 4.170 0.537 0.000 0.250 261 I C 0.990 177.134 176.117 0.046 0.000 1.112 261 I CA 0.575 61.901 61.300 0.044 0.000 1.438 261 I CB -0.169 37.856 38.000 0.042 0.000 1.111 261 I HN 0.284 nan 8.210 nan 0.000 0.431 262 G N 2.208 111.031 108.800 0.037 0.000 2.758 262 G HA2 -0.243 4.039 3.960 0.537 0.000 0.686 262 G HA3 -0.243 4.039 3.960 0.537 0.000 0.686 262 G C -0.115 174.815 174.900 0.050 0.000 1.389 262 G CA 0.029 45.151 45.100 0.037 0.000 0.845 262 G HN 0.469 nan 8.290 nan 0.000 0.572 263 N N -0.974 117.757 118.700 0.052 0.000 2.187 263 N HA 0.160 5.222 4.740 0.537 0.000 0.212 263 N C 0.308 175.869 175.510 0.086 0.000 1.152 263 N CA 0.063 53.149 53.050 0.060 0.000 0.872 263 N CB 0.553 39.067 38.487 0.045 0.000 1.025 263 N HN 0.534 nan 8.380 nan 0.000 0.514 264 K N 0.352 120.820 120.400 0.113 0.000 2.098 264 K HA 0.263 4.904 4.320 0.537 0.000 0.258 264 K C -0.295 176.489 176.600 0.307 0.000 0.973 264 K CA -0.783 55.618 56.287 0.190 0.000 0.898 264 K CB 0.347 32.949 32.500 0.170 0.000 1.057 264 K HN 0.034 nan 8.250 nan 0.000 0.447 265 F N 0.275 120.254 119.950 0.047 0.000 3.091 265 F HA -0.216 4.633 4.527 0.537 0.000 0.288 265 F C 0.182 176.015 175.800 0.055 0.000 0.907 265 F CA 0.367 58.404 58.000 0.061 0.000 1.028 265 F CB -1.487 37.555 39.000 0.070 0.000 1.022 265 F HN 0.429 nan 8.300 nan 0.000 0.665 266 L N -0.695 120.599 121.223 0.118 0.000 3.218 266 L HA 0.296 4.958 4.340 0.537 0.000 0.279 266 L C 0.837 177.721 176.870 0.023 0.000 1.287 266 L CA 0.222 55.105 54.840 0.071 0.000 1.024 266 L CB 0.222 42.324 42.059 0.073 0.000 1.409 266 L HN 0.116 nan 8.230 nan 0.000 0.580 267 K N 1.238 121.627 120.400 -0.019 0.000 2.264 267 K HA 0.800 5.441 4.320 0.537 0.000 0.277 267 K C 0.338 176.914 176.600 -0.040 0.000 1.067 267 K CA 0.041 56.306 56.287 -0.038 0.000 0.900 267 K CB 0.854 33.312 32.500 -0.071 0.000 1.124 267 K HN 0.245 nan 8.250 nan 0.000 0.469 268 A N 1.905 124.712 122.820 -0.022 0.000 2.466 268 A HA 0.622 5.264 4.320 0.537 0.000 0.238 268 A C 0.687 178.238 177.584 -0.054 0.000 1.074 268 A CA 0.587 52.609 52.037 -0.023 0.000 0.774 268 A CB -0.132 18.861 19.000 -0.012 0.000 1.015 268 A HN 1.854 nan 8.150 nan 0.000 0.498 269 S N -0.251 115.403 115.700 -0.076 0.000 2.643 269 S HA 0.375 5.167 4.470 0.537 0.000 0.270 269 S C 0.432 174.908 174.600 -0.207 0.000 1.166 269 S CA 0.101 58.223 58.200 -0.131 0.000 0.815 269 S CB 0.866 64.008 63.200 -0.098 0.000 1.139 269 S HN 1.708 nan 8.310 nan 0.000 0.472 270 V N 0.594 120.308 119.914 -0.333 0.000 2.720 270 V HA 0.384 4.826 4.120 0.537 0.000 0.256 270 V C 0.941 176.884 176.094 -0.252 0.000 1.082 270 V CA 2.359 64.389 62.300 -0.449 0.000 1.101 270 V CB -0.421 31.002 31.823 -0.667 0.000 0.693 270 V HN 1.804 nan 8.190 nan 0.000 0.479 271 G N -0.806 107.882 108.800 -0.186 0.000 2.352 271 G HA2 0.259 4.541 3.960 0.537 0.000 0.303 271 G HA3 0.259 4.541 3.960 0.537 0.000 0.303 271 G C -0.847 173.991 174.900 -0.103 0.000 1.593 271 G CA -0.438 44.539 45.100 -0.205 0.000 0.963 271 G HN 0.726 nan 8.290 nan 0.000 0.685 272 F N 0.846 120.805 119.950 0.014 0.000 2.429 272 F HA 0.801 5.647 4.527 0.531 0.000 0.348 272 F C 0.703 176.537 175.800 0.057 0.000 1.109 272 F CA -0.442 57.606 58.000 0.080 0.000 1.232 272 F CB 0.999 40.135 39.000 0.226 0.000 1.157 272 F HN 0.742 nan 8.300 nan 0.000 0.564 273 G N 0.172 109.172 108.800 0.333 0.000 3.262 273 G HA2 0.710 4.992 3.960 0.537 0.000 0.229 273 G HA3 0.710 4.992 3.960 0.537 0.000 0.229 273 G C -0.360 174.514 174.900 -0.042 0.000 1.280 273 G CA -0.760 44.444 45.100 0.174 0.000 0.951 273 G HN 1.665 nan 8.290 nan 0.000 0.589 274 G N -1.812 106.637 108.800 -0.585 0.000 2.663 274 G HA2 0.265 4.547 3.960 0.537 0.000 0.686 274 G HA3 0.265 4.547 3.960 0.537 0.000 0.686 274 G C 0.922 175.447 174.900 -0.626 0.000 1.246 274 G CA 0.597 44.871 45.100 -1.375 0.000 0.795 274 G HN 1.866 nan 8.290 nan 0.000 0.627 275 S N -1.506 113.835 115.700 -0.598 0.000 2.447 275 S HA -0.056 4.736 4.470 0.537 0.000 0.233 275 S C 1.990 176.489 174.600 -0.168 0.000 1.006 275 S CA 2.299 60.322 58.200 -0.295 0.000 0.957 275 S CB -0.154 62.893 63.200 -0.256 0.000 0.773 275 S HN 1.190 nan 8.310 nan 0.000 0.507 276 C N -0.375 118.810 119.300 -0.192 0.000 2.478 276 C HA 0.461 5.243 4.460 0.537 0.000 0.397 276 C C 2.167 177.220 174.990 0.105 0.000 1.360 276 C CA -0.501 58.484 59.018 -0.056 0.000 2.191 276 C CB -1.212 26.485 27.740 -0.072 0.000 2.654 276 C HN 0.464 nan 8.230 nan 0.000 0.548 277 F N 2.074 121.985 119.950 -0.065 0.000 2.069 277 F HA -0.186 4.667 4.527 0.544 0.000 0.298 277 F C 2.647 178.448 175.800 0.000 0.000 1.113 277 F CA 1.809 59.739 58.000 -0.117 0.000 1.214 277 F CB -1.395 37.374 39.000 -0.384 0.000 0.978 277 F HN 0.356 nan 8.300 nan 0.000 0.474 278 Q N 0.886 120.895 119.800 0.348 0.000 2.050 278 Q HA -0.240 4.422 4.340 0.537 0.000 0.202 278 Q C 2.185 178.274 176.000 0.149 0.000 0.980 278 Q CA 2.287 58.259 55.803 0.281 0.000 0.840 278 Q CB -0.151 28.723 28.738 0.227 0.000 0.898 278 Q HN 0.553 nan 8.270 nan 0.000 0.424 279 K N -0.818 119.645 120.400 0.105 0.000 2.155 279 K HA -0.119 4.523 4.320 0.537 0.000 0.203 279 K C 1.118 177.748 176.600 0.051 0.000 1.052 279 K CA 1.531 57.854 56.287 0.060 0.000 0.948 279 K CB 0.052 32.572 32.500 0.034 0.000 0.728 279 K HN 0.120 nan 8.250 nan 0.000 0.448 280 D N 1.286 121.723 120.400 0.062 0.000 2.137 280 D HA -0.074 4.888 4.640 0.537 0.000 0.202 280 D C 2.140 178.439 176.300 -0.001 0.000 0.970 280 D CA 0.905 54.925 54.000 0.034 0.000 0.837 280 D CB -0.190 40.641 40.800 0.051 0.000 0.981 280 D HN 0.034 nan 8.370 nan 0.000 0.475 281 V N 1.262 121.177 119.914 0.003 0.000 2.332 281 V HA -0.223 4.219 4.120 0.537 0.000 0.248 281 V C 2.603 178.723 176.094 0.044 0.000 1.055 281 V CA 1.229 63.520 62.300 -0.015 0.000 1.038 281 V CB -0.478 31.373 31.823 0.047 0.000 0.651 281 V HN 0.210 nan 8.190 nan 0.000 0.450 282 L N 0.311 121.578 121.223 0.073 0.000 2.093 282 L HA -0.155 4.507 4.340 0.537 0.000 0.208 282 L C 2.560 179.485 176.870 0.092 0.000 1.085 282 L CA 1.598 56.490 54.840 0.088 0.000 0.755 282 L CB -0.751 41.351 42.059 0.072 0.000 0.904 282 L HN 0.440 nan 8.230 nan 0.000 0.435 283 N N 1.107 119.842 118.700 0.059 0.000 2.043 283 N HA -0.239 4.823 4.740 0.537 0.000 0.193 283 N C 1.881 177.446 175.510 0.092 0.000 1.037 283 N CA 1.666 54.757 53.050 0.068 0.000 0.851 283 N CB -0.326 38.180 38.487 0.032 0.000 1.027 283 N HN 0.141 nan 8.380 nan 0.000 0.422 284 L N 0.640 121.879 121.223 0.027 0.000 2.043 284 L HA -0.109 4.553 4.340 0.537 0.000 0.212 284 L C 2.393 179.297 176.870 0.056 0.000 1.075 284 L CA 1.277 56.110 54.840 -0.011 0.000 0.752 284 L CB -0.705 41.257 42.059 -0.162 0.000 0.891 284 L HN 0.050 nan 8.230 nan 0.000 0.432 285 V N -1.400 118.577 119.914 0.104 0.000 2.343 285 V HA -0.332 4.110 4.120 0.537 0.000 0.247 285 V C 2.214 178.387 176.094 0.132 0.000 1.051 285 V CA 2.041 64.430 62.300 0.148 0.000 1.036 285 V CB -0.833 31.088 31.823 0.164 0.000 0.654 285 V HN 0.605 nan 8.190 nan 0.000 0.451 286 Y N 0.438 120.757 120.300 0.033 0.000 2.181 286 Y HA -0.240 4.633 4.550 0.538 0.000 0.288 286 Y C 2.250 178.158 175.900 0.013 0.000 1.146 286 Y CA 1.895 60.006 58.100 0.018 0.000 1.164 286 Y CB -0.253 38.209 38.460 0.004 0.000 0.982 286 Y HN 0.225 nan 8.280 nan 0.000 0.515 287 L N -0.203 121.073 121.223 0.089 0.000 2.043 287 L HA -0.276 4.386 4.340 0.537 0.000 0.212 287 L C 2.322 179.154 176.870 -0.064 0.000 1.075 287 L CA 2.179 57.019 54.840 -0.000 0.000 0.752 287 L CB -1.205 40.882 42.059 0.047 0.000 0.891 287 L HN 0.428 nan 8.230 nan 0.000 0.432 288 C N -0.212 119.078 119.300 -0.018 0.000 2.429 288 C HA -0.094 4.688 4.460 0.537 0.000 0.277 288 C C 2.659 177.617 174.990 -0.054 0.000 1.262 288 C CA 0.683 59.699 59.018 -0.003 0.000 1.733 288 C CB -0.960 26.823 27.740 0.071 0.000 2.010 288 C HN 0.584 nan 8.230 nan 0.000 0.483 289 E N 1.065 121.202 120.200 -0.105 0.000 2.077 289 E HA -0.138 4.534 4.350 0.537 0.000 0.193 289 E C 2.386 178.870 176.600 -0.193 0.000 0.989 289 E CA 1.502 57.817 56.400 -0.142 0.000 0.800 289 E CB -0.659 28.938 29.700 -0.171 0.000 0.746 289 E HN 0.662 nan 8.360 nan 0.000 0.452 290 A N 0.984 123.625 122.820 -0.297 0.000 1.972 290 A HA -0.111 4.531 4.320 0.537 0.000 0.219 290 A C 2.105 179.608 177.584 -0.134 0.000 1.169 290 A CA 0.977 52.864 52.037 -0.250 0.000 0.635 290 A CB -0.452 18.372 19.000 -0.293 0.000 0.810 290 A HN 0.185 nan 8.150 nan 0.000 0.446 291 L N -0.794 120.367 121.223 -0.103 0.000 2.685 291 L HA 0.128 4.790 4.340 0.537 0.000 0.233 291 L C 0.559 177.399 176.870 -0.050 0.000 1.173 291 L CA -0.046 54.754 54.840 -0.067 0.000 0.961 291 L CB -0.407 41.621 42.059 -0.051 0.000 1.217 291 L HN 0.478 nan 8.230 nan 0.000 0.478 292 N N 1.396 120.063 118.700 -0.056 0.000 2.740 292 N HA -0.218 4.844 4.740 0.537 0.000 0.248 292 N C -0.590 174.905 175.510 -0.024 0.000 1.062 292 N CA 0.656 53.683 53.050 -0.039 0.000 0.704 292 N CB -1.159 37.308 38.487 -0.034 0.000 0.968 292 N HN 0.357 nan 8.380 nan 0.000 0.547 293 L N 0.342 121.554 121.223 -0.018 0.000 2.784 293 L HA 0.324 4.986 4.340 0.537 0.000 0.241 293 L C -1.270 175.610 176.870 0.017 0.000 1.352 293 L CA -1.360 53.481 54.840 0.003 0.000 0.911 293 L CB 1.073 43.144 42.059 0.018 0.000 1.227 293 L HN 0.012 nan 8.230 nan 0.000 0.501 294 P HA -0.119 nan 4.420 nan 0.000 0.221 294 P C 0.870 178.188 177.300 0.030 0.000 1.150 294 P CA 1.128 64.237 63.100 0.015 0.000 0.800 294 P CB 0.606 32.307 31.700 0.003 0.000 0.787 295 E N -0.061 120.151 120.200 0.021 0.000 2.072 295 E HA -0.090 4.582 4.350 0.537 0.000 0.191 295 E C 2.150 178.776 176.600 0.043 0.000 0.985 295 E CA 0.874 57.285 56.400 0.019 0.000 0.801 295 E CB -1.179 28.516 29.700 -0.008 0.000 0.750 295 E HN 0.032 nan 8.360 nan 0.000 0.452 296 V N 1.054 121.002 119.914 0.057 0.000 2.358 296 V HA -0.240 4.202 4.120 0.537 0.000 0.246 296 V C 2.219 178.460 176.094 0.244 0.000 1.047 296 V CA 1.677 64.053 62.300 0.126 0.000 1.035 296 V CB -0.877 31.036 31.823 0.150 0.000 0.658 296 V HN 0.339 nan 8.190 nan 0.000 0.452 297 A N 1.692 124.618 122.820 0.177 0.000 1.865 297 A HA -0.275 4.367 4.320 0.537 0.000 0.217 297 A C 2.379 180.059 177.584 0.160 0.000 1.191 297 A CA 2.330 54.474 52.037 0.178 0.000 0.623 297 A CB -0.591 18.467 19.000 0.097 0.000 0.826 297 A HN 0.696 nan 8.150 nan 0.000 0.444 298 R N -2.220 118.342 120.500 0.102 0.000 2.148 298 R HA -0.145 4.517 4.340 0.537 0.000 0.227 298 R C 2.055 178.376 176.300 0.034 0.000 1.103 298 R CA 1.643 57.779 56.100 0.061 0.000 0.983 298 R CB -0.778 29.542 30.300 0.033 0.000 0.874 298 R HN 0.527 nan 8.270 nan 0.000 0.451 299 Y N 0.823 121.059 120.300 -0.107 0.000 2.114 299 Y HA -0.211 4.661 4.550 0.537 0.000 0.284 299 Y C 1.524 177.232 175.900 -0.319 0.000 1.143 299 Y CA 1.741 59.672 58.100 -0.281 0.000 1.135 299 Y CB -0.367 37.833 38.460 -0.432 0.000 0.980 299 Y HN 0.050 nan 8.280 nan 0.000 0.499 300 W N 0.003 121.334 121.300 0.053 0.000 2.467 300 W HA -0.081 4.901 4.660 0.536 0.000 0.275 300 W C 2.483 178.976 176.519 -0.044 0.000 1.239 300 W CA 0.828 58.155 57.345 -0.030 0.000 1.266 300 W CB -0.385 29.113 29.460 0.062 0.000 1.112 300 W HN 0.126 nan 8.180 nan 0.000 0.576 301 Q N 0.591 120.489 119.800 0.164 0.000 2.181 301 Q HA -0.234 4.428 4.340 0.537 0.000 0.205 301 Q C 2.076 178.098 176.000 0.036 0.000 0.980 301 Q CA 1.598 57.462 55.803 0.100 0.000 0.862 301 Q CB -0.443 28.338 28.738 0.072 0.000 0.905 301 Q HN 0.152 nan 8.270 nan 0.000 0.429 302 Q N -0.671 119.097 119.800 -0.053 0.000 2.226 302 Q HA -0.092 4.569 4.340 0.537 0.000 0.204 302 Q C 2.098 178.071 176.000 -0.045 0.000 0.975 302 Q CA 1.253 56.999 55.803 -0.095 0.000 0.866 302 Q CB -0.283 28.328 28.738 -0.213 0.000 0.915 302 Q HN 0.350 nan 8.270 nan 0.000 0.440 303 V N 1.090 121.005 119.914 0.002 0.000 2.287 303 V HA -0.261 4.181 4.120 0.537 0.000 0.248 303 V C 2.230 178.437 176.094 0.189 0.000 1.053 303 V CA 1.371 63.740 62.300 0.117 0.000 1.027 303 V CB -0.477 31.466 31.823 0.201 0.000 0.646 303 V HN 0.257 nan 8.190 nan 0.000 0.447 304 I N 0.122 120.789 120.570 0.162 0.000 2.233 304 I HA -0.128 4.364 4.170 0.537 0.000 0.243 304 I C 2.252 178.384 176.117 0.024 0.000 1.093 304 I CA 1.400 62.769 61.300 0.116 0.000 1.380 304 I CB -1.439 36.630 38.000 0.115 0.000 1.067 304 I HN 0.318 nan 8.210 nan 0.000 0.413 305 D N 0.345 120.761 120.400 0.026 0.000 2.144 305 D HA -0.209 4.753 4.640 0.537 0.000 0.199 305 D C 2.099 178.416 176.300 0.029 0.000 0.984 305 D CA 1.043 55.051 54.000 0.013 0.000 0.834 305 D CB -0.236 40.561 40.800 -0.006 0.000 0.955 305 D HN 0.168 nan 8.370 nan 0.000 0.465 306 M N 0.908 120.525 119.600 0.028 0.000 2.117 306 M HA -0.126 4.676 4.480 0.537 0.000 0.262 306 M C 1.570 177.901 176.300 0.051 0.000 1.065 306 M CA 1.400 56.746 55.300 0.078 0.000 1.114 306 M CB -0.639 31.994 32.600 0.056 0.000 1.361 306 M HN -0.148 nan 8.290 nan 0.000 0.408 307 N N 0.330 118.986 118.700 -0.074 0.000 2.104 307 N HA -0.183 4.879 4.740 0.537 0.000 0.190 307 N C 1.186 176.556 175.510 -0.232 0.000 1.024 307 N CA 1.923 54.796 53.050 -0.296 0.000 0.853 307 N CB -0.233 37.790 38.487 -0.774 0.000 1.008 307 N HN 0.424 nan 8.380 nan 0.000 0.424 308 D N -1.132 119.185 120.400 -0.138 0.000 2.117 308 D HA -0.153 4.809 4.640 0.537 0.000 0.198 308 D C 1.603 177.911 176.300 0.014 0.000 0.982 308 D CA 0.691 54.640 54.000 -0.084 0.000 0.828 308 D CB -0.519 40.260 40.800 -0.035 0.000 0.967 308 D HN 0.389 nan 8.370 nan 0.000 0.464 309 Y N 1.736 121.996 120.300 -0.066 0.000 2.165 309 Y HA -0.272 4.601 4.550 0.538 0.000 0.286 309 Y C 2.417 178.290 175.900 -0.046 0.000 1.155 309 Y CA 1.917 59.987 58.100 -0.050 0.000 1.164 309 Y CB -0.398 38.034 38.460 -0.046 0.000 0.978 309 Y HN -0.128 nan 8.280 nan 0.000 0.513 310 Q N 0.554 120.216 119.800 -0.229 0.000 2.096 310 Q HA -0.190 4.472 4.340 0.537 0.000 0.204 310 Q C 2.301 178.175 176.000 -0.209 0.000 0.982 310 Q CA 2.152 57.779 55.803 -0.294 0.000 0.850 310 Q CB -0.206 28.439 28.738 -0.154 0.000 0.901 310 Q HN 0.502 nan 8.270 nan 0.000 0.422 311 R N -0.650 119.771 120.500 -0.132 0.000 2.062 311 R HA -0.068 4.594 4.340 0.537 0.000 0.231 311 R C 2.522 178.834 176.300 0.021 0.000 1.136 311 R CA 1.541 57.639 56.100 -0.004 0.000 0.948 311 R CB -0.338 29.979 30.300 0.028 0.000 0.845 311 R HN 0.195 nan 8.270 nan 0.000 0.430 312 R N 1.288 121.738 120.500 -0.082 0.000 2.091 312 R HA -0.177 4.485 4.340 0.537 0.000 0.238 312 R C 2.402 178.505 176.300 -0.329 0.000 1.136 312 R CA 2.021 57.925 56.100 -0.326 0.000 0.959 312 R CB -0.112 30.068 30.300 -0.199 0.000 0.856 312 R HN 0.226 nan 8.270 nan 0.000 0.437 313 R N -0.919 119.392 120.500 -0.315 0.000 2.148 313 R HA -0.114 4.548 4.340 0.537 0.000 0.223 313 R C 1.992 178.190 176.300 -0.171 0.000 1.088 313 R CA 1.237 57.159 56.100 -0.296 0.000 0.985 313 R CB -0.675 29.328 30.300 -0.495 0.000 0.880 313 R HN 0.217 nan 8.270 nan 0.000 0.451 314 F N 2.317 122.115 119.950 -0.253 0.000 2.102 314 F HA 0.005 4.852 4.527 0.533 0.000 0.298 314 F C 2.473 178.141 175.800 -0.220 0.000 1.105 314 F CA 1.407 59.299 58.000 -0.180 0.000 1.239 314 F CB -0.532 38.395 39.000 -0.121 0.000 0.991 314 F HN 0.133 nan 8.300 nan 0.000 0.474 315 A N -0.602 122.100 122.820 -0.196 0.000 1.908 315 A HA -0.188 4.454 4.320 0.537 0.000 0.218 315 A C 2.357 179.703 177.584 -0.396 0.000 1.181 315 A CA 2.172 54.021 52.037 -0.314 0.000 0.627 315 A CB -1.272 17.580 19.000 -0.247 0.000 0.818 315 A HN 0.433 nan 8.150 nan 0.000 0.445 316 S N -0.953 114.537 115.700 -0.349 0.000 2.402 316 S HA -0.123 4.669 4.470 0.537 0.000 0.229 316 S C 2.053 176.478 174.600 -0.291 0.000 1.021 316 S CA 1.039 59.065 58.200 -0.290 0.000 0.974 316 S CB -0.323 62.741 63.200 -0.226 0.000 0.800 316 S HN 0.645 nan 8.310 nan 0.000 0.484 317 R N 1.143 121.453 120.500 -0.316 0.000 2.096 317 R HA -0.029 4.632 4.340 0.537 0.000 0.235 317 R C 2.048 178.069 176.300 -0.465 0.000 1.127 317 R CA 1.208 57.138 56.100 -0.284 0.000 0.968 317 R CB -0.420 29.758 30.300 -0.203 0.000 0.861 317 R HN 0.396 nan 8.270 nan 0.000 0.440 318 I N 0.597 120.671 120.570 -0.827 0.000 2.179 318 I HA -0.302 4.189 4.170 0.537 0.000 0.242 318 I C 2.308 177.999 176.117 -0.710 0.000 1.088 318 I CA 1.326 61.882 61.300 -1.241 0.000 1.357 318 I CB -0.224 37.028 38.000 -1.246 0.000 1.051 318 I HN 0.154 nan 8.210 nan 0.000 0.409 319 I N 0.578 120.857 120.570 -0.486 0.000 2.202 319 I HA -0.284 4.208 4.170 0.537 0.000 0.242 319 I C 2.090 178.033 176.117 -0.291 0.000 1.091 319 I CA 1.373 62.470 61.300 -0.338 0.000 1.368 319 I CB -0.520 37.332 38.000 -0.246 0.000 1.058 319 I HN 0.202 nan 8.210 nan 0.000 0.410 320 D N 0.568 120.816 120.400 -0.253 0.000 2.123 320 D HA -0.147 4.814 4.640 0.537 0.000 0.196 320 D C 2.396 178.561 176.300 -0.225 0.000 0.992 320 D CA 1.389 55.280 54.000 -0.182 0.000 0.833 320 D CB -0.234 40.488 40.800 -0.130 0.000 0.954 320 D HN 0.173 nan 8.370 nan 0.000 0.455 321 S N -0.004 115.521 115.700 -0.291 0.000 2.402 321 S HA -0.058 4.733 4.470 0.537 0.000 0.229 321 S C 1.216 175.316 174.600 -0.833 0.000 1.021 321 S CA 0.284 58.265 58.200 -0.366 0.000 0.974 321 S CB 0.043 63.151 63.200 -0.153 0.000 0.800 321 S HN 0.114 nan 8.310 nan 0.000 0.484 322 L N 1.916 122.657 121.223 -0.804 0.000 2.955 322 L HA 0.361 5.023 4.340 0.537 0.000 0.238 322 L C -0.455 176.117 176.870 -0.496 0.000 1.359 322 L CA 0.203 54.540 54.840 -0.838 0.000 1.214 322 L CB -1.729 40.013 42.059 -0.529 0.000 1.600 322 L HN 0.207 nan 8.230 nan 0.000 0.442 323 F N -0.880 119.024 119.950 -0.076 0.000 3.084 323 F HA -0.390 4.460 4.527 0.538 0.000 0.286 323 F C 1.140 176.907 175.800 -0.055 0.000 0.855 323 F CA 0.409 58.391 58.000 -0.030 0.000 1.091 323 F CB -2.119 36.885 39.000 0.007 0.000 1.177 323 F HN 0.567 nan 8.300 nan 0.000 0.542 324 N N -1.413 117.277 118.700 -0.018 0.000 2.800 324 N HA -0.197 4.865 4.740 0.537 0.000 0.250 324 N C 0.067 175.550 175.510 -0.045 0.000 1.078 324 N CA 1.436 54.462 53.050 -0.040 0.000 0.804 324 N CB -1.035 37.451 38.487 -0.001 0.000 1.135 324 N HN 0.626 nan 8.380 nan 0.000 0.565 325 T N -1.060 113.462 114.554 -0.053 0.000 3.105 325 T HA 0.481 5.153 4.350 0.537 0.000 0.321 325 T C 0.338 174.969 174.700 -0.117 0.000 1.135 325 T CA -0.118 61.942 62.100 -0.066 0.000 1.053 325 T CB 1.606 70.457 68.868 -0.029 0.000 1.133 325 T HN 0.144 nan 8.240 nan 0.000 0.463 326 V N 1.520 121.350 119.914 -0.140 0.000 3.346 326 V HA 0.432 4.874 4.120 0.537 0.000 0.309 326 V C 0.692 176.681 176.094 -0.175 0.000 1.457 326 V CA -0.205 61.986 62.300 -0.180 0.000 1.069 326 V CB -0.292 31.419 31.823 -0.186 0.000 0.944 326 V HN 0.824 nan 8.190 nan 0.000 0.449 327 T N 2.762 117.231 114.554 -0.141 0.000 2.908 327 T HA 0.172 4.843 4.350 0.537 0.000 0.301 327 T C 0.576 175.158 174.700 -0.197 0.000 1.019 327 T CA 1.201 63.212 62.100 -0.149 0.000 1.152 327 T CB 0.177 68.990 68.868 -0.091 0.000 0.966 327 T HN 0.673 nan 8.240 nan 0.000 0.540 328 D N 0.328 120.524 120.400 -0.340 0.000 2.978 328 D HA -0.142 4.819 4.640 0.537 0.000 0.205 328 D C 0.072 176.201 176.300 -0.287 0.000 1.093 328 D CA 1.220 54.957 54.000 -0.437 0.000 1.006 328 D CB -0.608 40.130 40.800 -0.104 0.000 1.116 328 D HN 0.591 nan 8.370 nan 0.000 0.419 329 K N 1.010 121.260 120.400 -0.251 0.000 2.234 329 K HA 0.264 4.906 4.320 0.537 0.000 0.282 329 K C 0.549 177.180 176.600 0.051 0.000 1.039 329 K CA -0.449 55.757 56.287 -0.135 0.000 0.928 329 K CB 1.750 34.010 32.500 -0.400 0.000 1.039 329 K HN -0.021 nan 8.250 nan 0.000 0.470 330 K N 4.351 124.908 120.400 0.262 0.000 2.379 330 K HA 0.156 4.798 4.320 0.537 0.000 0.284 330 K C -0.734 175.990 176.600 0.206 0.000 1.044 330 K CA 0.058 56.490 56.287 0.241 0.000 0.974 330 K CB 0.335 32.916 32.500 0.135 0.000 0.962 330 K HN 0.498 nan 8.250 nan 0.000 0.474 331 I N 3.555 124.233 120.570 0.181 0.000 2.498 331 I HA 0.283 4.775 4.170 0.537 0.000 0.290 331 I C -0.400 175.814 176.117 0.163 0.000 1.032 331 I CA -1.067 60.324 61.300 0.150 0.000 1.073 331 I CB 2.025 40.080 38.000 0.090 0.000 1.251 331 I HN 0.661 nan 8.210 nan 0.000 0.426 332 A N 7.578 130.480 122.820 0.138 0.000 2.320 332 A HA 0.649 5.291 4.320 0.537 0.000 0.287 332 A C -0.414 177.245 177.584 0.126 0.000 1.181 332 A CA -0.326 51.788 52.037 0.129 0.000 0.831 332 A CB 0.256 19.301 19.000 0.075 0.000 1.102 332 A HN 0.517 nan 8.150 nan 0.000 0.513 333 I N 3.982 124.640 120.570 0.148 0.000 2.328 333 I HA 0.232 4.724 4.170 0.537 0.000 0.287 333 I C -0.426 175.768 176.117 0.128 0.000 1.012 333 I CA -0.140 61.252 61.300 0.155 0.000 1.195 333 I CB 0.726 38.859 38.000 0.221 0.000 1.350 333 I HN 0.495 nan 8.210 nan 0.000 0.464 334 L N 5.985 127.207 121.223 -0.000 0.000 2.277 334 L HA 0.682 5.344 4.340 0.537 0.000 0.284 334 L C 0.435 177.302 176.870 -0.004 0.000 1.028 334 L CA -0.450 54.257 54.840 -0.222 0.000 0.835 334 L CB 1.207 42.714 42.059 -0.920 0.000 1.215 334 L HN 0.870 nan 8.230 nan 0.000 0.425 335 G N 2.064 111.113 108.800 0.415 0.000 3.444 335 G HA2 -0.199 4.083 3.960 0.537 0.000 0.685 335 G HA3 -0.199 4.083 3.960 0.537 0.000 0.685 335 G C -0.817 174.344 174.900 0.435 0.000 1.145 335 G CA -0.648 44.815 45.100 0.606 0.000 0.973 335 G HN 0.513 nan 8.290 nan 0.000 0.525 336 F N 2.137 122.252 119.950 0.275 0.000 2.747 336 F HA 0.634 5.194 4.527 0.056 0.000 0.305 336 F C 1.821 177.739 175.800 0.196 0.000 1.065 336 F CA 1.162 59.271 58.000 0.181 0.000 1.230 336 F CB 0.384 39.451 39.000 0.112 0.000 1.027 336 F HN 0.984 nan 8.300 nan 0.000 0.607 337 A N 0.721 123.766 122.820 0.375 0.000 2.466 337 A HA 0.149 4.791 4.320 0.537 0.000 0.238 337 A C 0.853 178.484 177.584 0.078 0.000 1.074 337 A CA 0.111 52.297 52.037 0.249 0.000 0.774 337 A CB -0.539 18.638 19.000 0.295 0.000 1.015 337 A HN 0.555 nan 8.150 nan 0.000 0.498 338 F N 0.330 120.260 119.950 -0.034 0.000 2.502 338 F HA 0.208 5.035 4.527 0.499 0.000 0.298 338 F C 0.642 176.372 175.800 -0.116 0.000 1.111 338 F CA 0.698 58.650 58.000 -0.080 0.000 1.445 338 F CB -0.193 38.761 39.000 -0.076 0.000 1.081 338 F HN 0.599 nan 8.300 nan 0.000 0.558 339 K N 0.433 120.358 120.400 -0.792 0.000 2.615 339 K HA 0.335 4.976 4.320 0.537 0.000 0.291 339 K C -1.345 174.763 176.600 -0.819 0.000 1.017 339 K CA -1.226 54.623 56.287 -0.730 0.000 0.882 339 K CB 1.272 33.289 32.500 -0.806 0.000 1.522 339 K HN 0.144 nan 8.250 nan 0.000 0.412 340 K N 0.272 120.169 120.400 -0.838 0.000 2.180 340 K HA 0.178 4.820 4.320 0.537 0.000 0.251 340 K C -0.789 175.372 176.600 -0.732 0.000 1.014 340 K CA 0.143 55.691 56.287 -1.231 0.000 0.913 340 K CB 0.207 32.155 32.500 -0.921 0.000 1.008 340 K HN 0.667 nan 8.250 nan 0.000 0.490 341 D N -0.887 119.164 120.400 -0.582 0.000 3.041 341 D HA -0.147 4.815 4.640 0.537 0.000 0.220 341 D C -0.836 175.600 176.300 0.226 0.000 1.157 341 D CA 1.737 55.800 54.000 0.106 0.000 0.876 341 D CB -1.378 39.437 40.800 0.024 0.000 1.107 341 D HN 0.757 nan 8.370 nan 0.000 0.422 342 T N -2.346 112.342 114.554 0.223 0.000 2.900 342 T HA 0.593 5.265 4.350 0.537 0.000 0.303 342 T C 0.949 175.920 174.700 0.452 0.000 1.142 342 T CA 0.070 62.368 62.100 0.332 0.000 1.007 342 T CB 1.768 70.682 68.868 0.076 0.000 1.156 342 T HN -0.052 nan 8.240 nan 0.000 0.490 343 G N 1.317 110.388 108.800 0.452 0.000 3.088 343 G HA2 0.169 4.451 3.960 0.537 0.000 0.217 343 G HA3 0.169 4.451 3.960 0.537 0.000 0.217 343 G C 0.226 175.318 174.900 0.320 0.000 1.159 343 G CA -0.143 45.161 45.100 0.340 0.000 0.760 343 G HN 0.667 nan 8.290 nan 0.000 0.550 344 D N 0.892 121.492 120.400 0.333 0.000 2.390 344 D HA 0.203 5.165 4.640 0.537 0.000 0.249 344 D C 1.625 178.122 176.300 0.327 0.000 1.144 344 D CA 0.291 54.450 54.000 0.266 0.000 0.880 344 D CB 1.443 42.301 40.800 0.097 0.000 1.182 344 D HN 0.101 nan 8.370 nan 0.000 0.451 345 T N 0.440 115.132 114.554 0.231 0.000 3.054 345 T HA 0.185 4.857 4.350 0.537 0.000 0.255 345 T C 0.881 175.628 174.700 0.078 0.000 1.035 345 T CA -0.407 61.818 62.100 0.208 0.000 0.941 345 T CB 0.055 69.084 68.868 0.268 0.000 1.026 345 T HN 0.229 nan 8.240 nan 0.000 0.533 346 R N 2.650 123.133 120.500 -0.028 0.000 2.480 346 R HA 0.076 4.738 4.340 0.537 0.000 0.303 346 R C 0.100 176.306 176.300 -0.157 0.000 0.985 346 R CA 0.126 56.156 56.100 -0.115 0.000 1.051 346 R CB -0.041 30.145 30.300 -0.190 0.000 0.935 346 R HN 0.303 nan 8.270 nan 0.000 0.410 347 E N -0.288 119.895 120.200 -0.029 0.000 2.660 347 E HA -0.232 4.440 4.350 0.537 0.000 0.260 347 E C -0.367 176.292 176.600 0.099 0.000 1.122 347 E CA 1.004 57.454 56.400 0.084 0.000 0.755 347 E CB -1.349 28.373 29.700 0.036 0.000 1.345 347 E HN 0.608 nan 8.360 nan 0.000 0.421 348 S N -0.322 115.406 115.700 0.047 0.000 2.549 348 S HA 0.139 4.931 4.470 0.537 0.000 0.286 348 S C 1.514 176.147 174.600 0.056 0.000 1.314 348 S CA 0.442 58.666 58.200 0.039 0.000 1.062 348 S CB 0.938 64.085 63.200 -0.089 0.000 0.865 348 S HN 0.232 nan 8.310 nan 0.000 0.498 349 S N 3.817 119.545 115.700 0.047 0.000 2.419 349 S HA -0.101 4.691 4.470 0.537 0.000 0.235 349 S C 2.102 176.718 174.600 0.027 0.000 1.019 349 S CA 1.481 59.713 58.200 0.053 0.000 0.982 349 S CB -0.313 62.866 63.200 -0.035 0.000 0.789 349 S HN 0.790 nan 8.310 nan 0.000 0.490 350 S N 1.699 117.326 115.700 -0.121 0.000 2.383 350 S HA -0.054 4.738 4.470 0.537 0.000 0.229 350 S C 1.729 176.121 174.600 -0.346 0.000 1.030 350 S CA 1.063 59.118 58.200 -0.242 0.000 1.002 350 S CB -0.416 62.502 63.200 -0.470 0.000 0.829 350 S HN 0.480 nan 8.310 nan 0.000 0.467 351 I N 0.047 120.326 120.570 -0.485 0.000 2.163 351 I HA -0.235 4.257 4.170 0.537 0.000 0.243 351 I C 2.088 178.044 176.117 -0.268 0.000 1.085 351 I CA 1.548 62.644 61.300 -0.341 0.000 1.347 351 I CB -0.456 37.319 38.000 -0.374 0.000 1.044 351 I HN 0.258 nan 8.210 nan 0.000 0.408 352 Y N 0.150 120.358 120.300 -0.153 0.000 2.200 352 Y HA -0.174 4.700 4.550 0.540 0.000 0.290 352 Y C 2.461 178.268 175.900 -0.154 0.000 1.137 352 Y CA 1.005 58.980 58.100 -0.209 0.000 1.163 352 Y CB -0.233 38.131 38.460 -0.160 0.000 0.988 352 Y HN 0.048 nan 8.280 nan 0.000 0.518 353 I N -0.919 119.752 120.570 0.168 0.000 2.252 353 I HA -0.247 4.245 4.170 0.537 0.000 0.245 353 I C 2.287 178.493 176.117 0.148 0.000 1.102 353 I CA 1.240 62.686 61.300 0.244 0.000 1.385 353 I CB -1.430 36.723 38.000 0.255 0.000 1.064 353 I HN 0.111 nan 8.210 nan 0.000 0.414 354 S N 0.793 116.551 115.700 0.096 0.000 2.359 354 S HA -0.180 4.612 4.470 0.537 0.000 0.224 354 S C 1.961 176.587 174.600 0.043 0.000 1.035 354 S CA 1.280 59.543 58.200 0.104 0.000 1.018 354 S CB -0.149 63.167 63.200 0.193 0.000 0.876 354 S HN 0.426 nan 8.310 nan 0.000 0.448 355 K N -0.039 120.331 120.400 -0.050 0.000 2.097 355 K HA -0.067 4.575 4.320 0.537 0.000 0.205 355 K C 1.895 178.454 176.600 -0.068 0.000 1.050 355 K CA 1.243 57.462 56.287 -0.113 0.000 0.938 355 K CB -0.318 32.032 32.500 -0.250 0.000 0.718 355 K HN 0.469 nan 8.250 nan 0.000 0.442 356 Y N 1.113 121.419 120.300 0.010 0.000 2.165 356 Y HA -0.219 4.657 4.550 0.543 0.000 0.286 356 Y C 2.196 178.076 175.900 -0.033 0.000 1.155 356 Y CA 0.719 58.815 58.100 -0.007 0.000 1.164 356 Y CB -0.096 38.358 38.460 -0.010 0.000 0.978 356 Y HN -0.018 nan 8.280 nan 0.000 0.513 357 L N -1.053 120.242 121.223 0.120 0.000 2.131 357 L HA -0.202 4.460 4.340 0.537 0.000 0.206 357 L C 2.281 179.163 176.870 0.020 0.000 1.087 357 L CA 0.947 55.806 54.840 0.033 0.000 0.767 357 L CB -0.435 41.630 42.059 0.011 0.000 0.917 357 L HN 0.315 nan 8.230 nan 0.000 0.441 358 M N -0.285 119.335 119.600 0.033 0.000 2.149 358 M HA -0.228 4.574 4.480 0.537 0.000 0.261 358 M C 1.641 177.952 176.300 0.017 0.000 1.064 358 M CA 1.554 56.868 55.300 0.024 0.000 1.102 358 M CB -0.480 32.132 32.600 0.021 0.000 1.369 358 M HN 0.158 nan 8.290 nan 0.000 0.408 359 D N 0.271 120.687 120.400 0.028 0.000 2.221 359 D HA -0.136 4.826 4.640 0.537 0.000 0.204 359 D C 1.793 178.103 176.300 0.015 0.000 0.982 359 D CA 1.027 55.046 54.000 0.030 0.000 0.857 359 D CB -0.225 40.615 40.800 0.065 0.000 0.934 359 D HN 0.377 nan 8.370 nan 0.000 0.475 360 E N -0.495 119.706 120.200 0.002 0.000 2.442 360 E HA 0.108 4.780 4.350 0.537 0.000 0.195 360 E C 1.426 177.998 176.600 -0.046 0.000 1.030 360 E CA 0.576 56.959 56.400 -0.028 0.000 0.869 360 E CB 0.329 29.997 29.700 -0.053 0.000 0.857 360 E HN 0.295 nan 8.360 nan 0.000 0.505 361 G N 1.437 110.215 108.800 -0.037 0.000 2.137 361 G HA2 -0.281 4.000 3.960 0.537 0.000 0.237 361 G HA3 -0.281 4.000 3.960 0.537 0.000 0.237 361 G C 0.485 175.297 174.900 -0.146 0.000 1.002 361 G CA 0.220 45.285 45.100 -0.058 0.000 0.702 361 G HN 0.507 nan 8.290 nan 0.000 0.515 362 A N -0.239 122.514 122.820 -0.112 0.000 2.425 362 A HA 0.592 5.234 4.320 0.537 0.000 0.242 362 A C 0.251 177.804 177.584 -0.052 0.000 1.077 362 A CA 0.117 52.071 52.037 -0.139 0.000 0.781 362 A CB 0.187 19.148 19.000 -0.065 0.000 1.020 362 A HN 0.663 nan 8.150 nan 0.000 0.494 363 H N 1.321 120.435 119.070 0.073 0.000 2.741 363 H HA 0.365 5.241 4.556 0.534 0.000 0.282 363 H C -0.632 174.808 175.328 0.186 0.000 1.122 363 H CA -0.517 55.599 56.048 0.114 0.000 1.293 363 H CB 0.437 30.292 29.762 0.156 0.000 1.415 363 H HN 0.458 nan 8.280 nan 0.000 0.472 364 L N 4.380 125.742 121.223 0.232 0.000 2.305 364 L HA 0.235 4.897 4.340 0.537 0.000 0.281 364 L C 0.279 177.246 176.870 0.161 0.000 1.085 364 L CA -0.255 54.706 54.840 0.201 0.000 0.813 364 L CB 0.627 42.760 42.059 0.123 0.000 1.157 364 L HN 0.658 nan 8.230 nan 0.000 0.436 365 H N 5.018 124.141 119.070 0.088 0.000 2.638 365 H HA 0.453 5.331 4.556 0.538 0.000 0.317 365 H C -0.596 174.782 175.328 0.082 0.000 1.006 365 H CA -0.551 55.540 56.048 0.071 0.000 1.222 365 H CB 1.942 31.747 29.762 0.071 0.000 1.419 365 H HN 0.432 nan 8.280 nan 0.000 0.489 366 I N 3.842 124.484 120.570 0.120 0.000 2.377 366 I HA 0.146 4.638 4.170 0.537 0.000 0.293 366 I C -0.833 175.365 176.117 0.136 0.000 0.987 366 I CA -0.790 60.577 61.300 0.112 0.000 1.185 366 I CB 1.258 39.252 38.000 -0.009 0.000 1.341 366 I HN 0.474 nan 8.210 nan 0.000 0.455 367 Y N 6.161 126.503 120.300 0.069 0.000 2.391 367 Y HA 0.512 5.402 4.550 0.566 0.000 0.341 367 Y C -1.323 174.660 175.900 0.139 0.000 0.965 367 Y CA -0.686 57.453 58.100 0.064 0.000 1.067 367 Y CB 1.470 39.964 38.460 0.057 0.000 1.199 367 Y HN 0.537 nan 8.280 nan 0.000 0.450 368 D N 7.565 127.425 120.400 -0.901 0.000 2.990 368 D HA 0.262 5.224 4.640 0.537 0.000 0.227 368 D C -2.368 173.255 176.300 -1.128 0.000 1.249 368 D CA -1.872 51.685 54.000 -0.738 0.000 0.891 368 D CB 3.272 44.003 40.800 -0.116 0.000 1.647 368 D HN 0.375 nan 8.370 nan 0.000 0.530 369 P HA -0.003 nan 4.420 nan 0.000 0.226 369 P C 0.702 177.598 177.300 -0.673 0.000 1.153 369 P CA 0.751 63.333 63.100 -0.864 0.000 0.777 369 P CB 0.838 31.961 31.700 -0.962 0.000 0.794 370 K N -1.312 118.719 120.400 -0.615 0.000 2.462 370 K HA 0.169 4.811 4.320 0.537 0.000 0.201 370 K C 0.263 176.779 176.600 -0.140 0.000 1.268 370 K CA 0.186 56.257 56.287 -0.358 0.000 0.933 370 K CB 0.276 32.611 32.500 -0.274 0.000 1.162 370 K HN -0.179 nan 8.250 nan 0.000 0.527 371 V N 4.593 124.471 119.914 -0.060 0.000 2.529 371 V HA 0.132 4.574 4.120 0.537 0.000 0.292 371 V C -2.213 173.845 176.094 -0.059 0.000 1.028 371 V CA -1.358 60.957 62.300 0.024 0.000 1.074 371 V CB 0.490 32.389 31.823 0.125 0.000 0.958 371 V HN 0.164 nan 8.190 nan 0.000 0.481 372 P HA 0.156 nan 4.420 nan 0.000 0.268 372 P C 0.697 177.946 177.300 -0.084 0.000 1.205 372 P CA -0.413 62.650 63.100 -0.062 0.000 0.771 372 P CB 0.443 32.120 31.700 -0.038 0.000 0.858 373 R N 1.965 122.406 120.500 -0.098 0.000 2.105 373 R HA -0.199 4.462 4.340 0.537 0.000 0.239 373 R C 1.071 177.305 176.300 -0.110 0.000 1.135 373 R CA 1.594 57.623 56.100 -0.118 0.000 0.967 373 R CB -0.850 29.392 30.300 -0.096 0.000 0.861 373 R HN 0.284 nan 8.270 nan 0.000 0.442 374 E N 0.850 121.005 120.200 -0.076 0.000 2.153 374 E HA -0.211 4.461 4.350 0.537 0.000 0.194 374 E C 1.979 178.548 176.600 -0.051 0.000 0.988 374 E CA 1.348 57.712 56.400 -0.059 0.000 0.811 374 E CB -0.130 29.546 29.700 -0.041 0.000 0.746 374 E HN 0.353 nan 8.360 nan 0.000 0.466 375 Q N 0.492 120.267 119.800 -0.041 0.000 2.079 375 Q HA -0.057 4.604 4.340 0.537 0.000 0.200 375 Q C 1.874 177.855 176.000 -0.031 0.000 0.974 375 Q CA 1.305 57.106 55.803 -0.003 0.000 0.840 375 Q CB -0.161 28.604 28.738 0.045 0.000 0.898 375 Q HN 0.373 nan 8.270 nan 0.000 0.430 376 I N -0.750 119.723 120.570 -0.162 0.000 2.179 376 I HA -0.273 4.219 4.170 0.537 0.000 0.242 376 I C 2.037 178.018 176.117 -0.226 0.000 1.088 376 I CA 0.966 62.022 61.300 -0.407 0.000 1.357 376 I CB -0.395 37.190 38.000 -0.691 0.000 1.051 376 I HN 0.045 nan 8.210 nan 0.000 0.409 377 V N 0.405 120.226 119.914 -0.155 0.000 2.287 377 V HA -0.255 4.187 4.120 0.537 0.000 0.248 377 V C 2.469 178.534 176.094 -0.049 0.000 1.053 377 V CA 1.673 63.916 62.300 -0.095 0.000 1.027 377 V CB -0.571 31.205 31.823 -0.078 0.000 0.646 377 V HN 0.243 nan 8.190 nan 0.000 0.447 378 V N 0.243 120.139 119.914 -0.030 0.000 2.287 378 V HA -0.284 4.158 4.120 0.537 0.000 0.248 378 V C 2.312 178.415 176.094 0.015 0.000 1.053 378 V CA 2.331 64.629 62.300 -0.004 0.000 1.027 378 V CB -0.714 31.114 31.823 0.008 0.000 0.646 378 V HN 0.562 nan 8.190 nan 0.000 0.447 379 D N -0.152 120.277 120.400 0.047 0.000 2.178 379 D HA -0.086 4.876 4.640 0.537 0.000 0.201 379 D C 1.869 178.206 176.300 0.062 0.000 0.980 379 D CA 1.166 55.222 54.000 0.093 0.000 0.842 379 D CB -0.075 40.886 40.800 0.269 0.000 0.948 379 D HN 0.366 nan 8.370 nan 0.000 0.472 380 L N -0.003 121.251 121.223 0.051 0.000 2.592 380 L HA 0.103 4.765 4.340 0.537 0.000 0.227 380 L C 0.705 177.569 176.870 -0.011 0.000 1.127 380 L CA 0.029 54.883 54.840 0.025 0.000 0.884 380 L CB 0.258 42.334 42.059 0.028 0.000 1.065 380 L HN -0.217 nan 8.230 nan 0.000 0.457 381 S N -1.461 114.231 115.700 -0.013 0.000 2.646 381 S HA 0.457 5.249 4.470 0.537 0.000 0.276 381 S C 0.467 175.057 174.600 -0.017 0.000 1.222 381 S CA -0.387 57.803 58.200 -0.016 0.000 1.014 381 S CB 0.697 63.888 63.200 -0.015 0.000 0.991 381 S HN 0.429 nan 8.310 nan 0.000 0.533 390 Q N 1.580 121.380 119.800 0.001 0.000 2.079 390 Q HA -0.067 4.595 4.340 0.537 0.000 0.200 390 Q C 1.490 177.493 176.000 0.005 0.000 0.974 390 Q CA 1.637 57.445 55.803 0.008 0.000 0.840 390 Q CB 0.211 28.953 28.738 0.006 0.000 0.898 390 Q HN 0.500 nan 8.270 nan 0.000 0.430 391 V N 0.303 120.212 119.914 -0.008 0.000 2.295 391 V HA -0.272 4.170 4.120 0.537 0.000 0.246 391 V C 2.257 178.333 176.094 -0.030 0.000 1.049 391 V CA 1.959 64.247 62.300 -0.020 0.000 1.024 391 V CB -0.708 31.098 31.823 -0.029 0.000 0.648 391 V HN 0.341 nan 8.190 nan 0.000 0.447 392 S N -0.139 115.544 115.700 -0.029 0.000 2.359 392 S HA -0.272 4.520 4.470 0.537 0.000 0.223 392 S C 2.080 176.656 174.600 -0.039 0.000 1.039 392 S CA 1.874 60.052 58.200 -0.037 0.000 1.042 392 S CB -0.412 62.771 63.200 -0.028 0.000 0.915 392 S HN 0.529 nan 8.310 nan 0.000 0.439 393 R N 0.370 120.859 120.500 -0.018 0.000 2.096 393 R HA 0.071 4.733 4.340 0.537 0.000 0.235 393 R C 1.820 178.120 176.300 -0.000 0.000 1.127 393 R CA 1.079 57.174 56.100 -0.008 0.000 0.968 393 R CB -0.233 30.084 30.300 0.028 0.000 0.861 393 R HN 0.383 nan 8.270 nan 0.000 0.440 394 L N -0.469 120.774 121.223 0.033 0.000 2.672 394 L HA 0.225 4.887 4.340 0.537 0.000 0.236 394 L C -0.142 176.752 176.870 0.040 0.000 1.092 394 L CA -0.102 54.807 54.840 0.114 0.000 0.887 394 L CB 1.111 43.241 42.059 0.119 0.000 1.168 394 L HN -0.139 nan 8.230 nan 0.000 0.502 395 V N 0.219 120.111 119.914 -0.038 0.000 2.448 395 V HA 0.390 4.832 4.120 0.537 0.000 0.295 395 V C -0.275 175.716 176.094 -0.171 0.000 1.025 395 V CA -0.246 62.004 62.300 -0.084 0.000 0.859 395 V CB 1.762 33.547 31.823 -0.064 0.000 0.988 395 V HN 0.055 nan 8.190 nan 0.000 0.431 396 T N 6.143 120.526 114.554 -0.285 0.000 2.824 396 T HA 0.636 5.308 4.350 0.537 0.000 0.282 396 T C -0.340 174.233 174.700 -0.211 0.000 0.993 396 T CA -0.224 61.670 62.100 -0.343 0.000 0.967 396 T CB 1.330 69.743 68.868 -0.759 0.000 0.960 396 T HN 0.370 nan 8.240 nan 0.000 0.441 397 I N 2.661 123.152 120.570 -0.133 0.000 2.321 397 I HA 0.298 4.790 4.170 0.537 0.000 0.291 397 I C 0.391 176.502 176.117 -0.011 0.000 0.998 397 I CA -0.364 60.886 61.300 -0.083 0.000 1.227 397 I CB 1.272 39.203 38.000 -0.114 0.000 1.368 397 I HN 0.519 nan 8.210 nan 0.000 0.466 398 S N 4.392 120.135 115.700 0.071 0.000 2.541 398 S HA 0.297 5.089 4.470 0.537 0.000 0.283 398 S C 1.214 175.924 174.600 0.182 0.000 1.196 398 S CA -0.632 57.650 58.200 0.137 0.000 1.062 398 S CB 1.754 65.069 63.200 0.193 0.000 1.009 398 S HN 0.739 nan 8.310 nan 0.000 0.502 399 K N 1.375 121.854 120.400 0.132 0.000 2.211 399 K HA -0.011 4.631 4.320 0.537 0.000 0.203 399 K C 0.305 177.020 176.600 0.190 0.000 1.050 399 K CA 1.892 58.259 56.287 0.134 0.000 0.945 399 K CB -0.833 31.708 32.500 0.068 0.000 0.732 399 K HN 0.935 nan 8.250 nan 0.000 0.451 400 D N -4.249 116.199 120.400 0.081 0.000 2.609 400 D HA 0.273 5.235 4.640 0.537 0.000 0.239 400 D C -2.515 173.544 176.300 -0.401 0.000 1.229 400 D CA -1.371 52.493 54.000 -0.225 0.000 0.808 400 D CB 1.982 42.739 40.800 -0.073 0.000 1.448 400 D HN -0.135 nan 8.370 nan 0.000 0.433 401 P HA -0.123 nan 4.420 nan 0.000 0.221 401 P C 0.750 177.800 177.300 -0.416 0.000 1.150 401 P CA 1.054 63.785 63.100 -0.615 0.000 0.800 401 P CB -0.048 31.211 31.700 -0.735 0.000 0.787 402 Y N 0.698 120.897 120.300 -0.169 0.000 2.263 402 Y HA -0.058 4.817 4.550 0.540 0.000 0.292 402 Y C 2.720 178.582 175.900 -0.063 0.000 1.130 402 Y CA 0.986 59.025 58.100 -0.101 0.000 1.179 402 Y CB -1.003 37.400 38.460 -0.094 0.000 0.998 402 Y HN 0.002 nan 8.280 nan 0.000 0.532 403 E N 0.100 120.348 120.200 0.080 0.000 2.058 403 E HA -0.264 4.408 4.350 0.537 0.000 0.194 403 E C 2.410 179.034 176.600 0.040 0.000 0.997 403 E CA 1.130 57.567 56.400 0.061 0.000 0.801 403 E CB -0.237 29.509 29.700 0.077 0.000 0.746 403 E HN 0.458 nan 8.360 nan 0.000 0.450 404 A N 0.181 123.023 122.820 0.036 0.000 1.933 404 A HA -0.194 4.448 4.320 0.537 0.000 0.218 404 A C 2.265 179.836 177.584 -0.022 0.000 1.175 404 A CA 1.385 53.459 52.037 0.062 0.000 0.628 404 A CB -0.480 18.574 19.000 0.091 0.000 0.814 404 A HN 0.420 nan 8.150 nan 0.000 0.444 405 C N -0.170 119.114 119.300 -0.027 0.000 2.594 405 C HA 0.127 4.909 4.460 0.537 0.000 0.265 405 C C 0.834 175.821 174.990 -0.005 0.000 1.351 405 C CA -0.582 58.435 59.018 -0.002 0.000 1.744 405 C CB -1.168 26.580 27.740 0.014 0.000 1.890 405 C HN 0.561 nan 8.230 nan 0.000 0.551 406 D N 0.607 120.993 120.400 -0.023 0.000 2.358 406 D HA 0.351 5.313 4.640 0.537 0.000 0.258 406 D C 1.242 177.500 176.300 -0.069 0.000 1.223 406 D CA 1.489 55.474 54.000 -0.024 0.000 0.886 406 D CB 0.239 41.034 40.800 -0.008 0.000 1.120 406 D HN 0.496 nan 8.370 nan 0.000 0.482 407 G N 2.741 111.505 108.800 -0.060 0.000 2.155 407 G HA2 -0.161 4.121 3.960 0.537 0.000 0.257 407 G HA3 -0.161 4.121 3.960 0.537 0.000 0.257 407 G C 0.467 175.317 174.900 -0.083 0.000 0.983 407 G CA 0.370 45.423 45.100 -0.079 0.000 0.676 407 G HN 0.877 nan 8.290 nan 0.000 0.528 408 A N -0.564 122.225 122.820 -0.052 0.000 2.322 408 A HA 0.694 5.336 4.320 0.537 0.000 0.269 408 A C 1.060 178.661 177.584 0.028 0.000 1.094 408 A CA 0.301 52.351 52.037 0.022 0.000 0.807 408 A CB 0.323 19.356 19.000 0.055 0.000 1.047 408 A HN 0.430 nan 8.150 nan 0.000 0.487 409 H N 0.481 119.619 119.070 0.114 0.000 2.448 409 H HA 0.301 5.178 4.556 0.535 0.000 0.292 409 H C 0.686 176.185 175.328 0.286 0.000 1.035 409 H CA 1.379 57.538 56.048 0.185 0.000 1.349 409 H CB 0.488 30.347 29.762 0.160 0.000 1.425 409 H HN 0.761 nan 8.280 nan 0.000 0.539 410 A N 0.782 123.818 122.820 0.359 0.000 2.549 410 A HA 0.500 5.142 4.320 0.537 0.000 0.297 410 A C -1.135 176.613 177.584 0.273 0.000 1.061 410 A CA -0.533 51.734 52.037 0.384 0.000 0.690 410 A CB 1.761 21.034 19.000 0.455 0.000 1.287 410 A HN -0.032 nan 8.150 nan 0.000 0.402 411 V N 1.591 121.659 119.914 0.256 0.000 2.417 411 V HA 0.519 4.961 4.120 0.537 0.000 0.291 411 V C -0.502 175.716 176.094 0.207 0.000 1.024 411 V CA -0.504 61.895 62.300 0.164 0.000 0.861 411 V CB 1.462 33.340 31.823 0.091 0.000 0.985 411 V HN 0.659 nan 8.190 nan 0.000 0.436 412 V N 6.572 126.591 119.914 0.174 0.000 2.326 412 V HA 0.446 4.888 4.120 0.537 0.000 0.281 412 V C -0.071 176.110 176.094 0.146 0.000 1.015 412 V CA -0.338 62.099 62.300 0.228 0.000 0.823 412 V CB 1.395 33.334 31.823 0.192 0.000 1.009 412 V HN 0.693 nan 8.190 nan 0.000 0.436 413 I N 4.118 124.772 120.570 0.140 0.000 2.322 413 I HA 0.192 4.684 4.170 0.537 0.000 0.292 413 I C 0.743 176.922 176.117 0.105 0.000 1.060 413 I CA 0.071 61.393 61.300 0.037 0.000 1.309 413 I CB 0.905 38.925 38.000 0.033 0.000 1.415 413 I HN 0.653 nan 8.210 nan 0.000 0.492 414 C N 3.145 122.510 119.300 0.108 0.000 2.935 414 C HA 0.167 4.948 4.460 0.537 0.000 0.308 414 C C 1.008 176.041 174.990 0.072 0.000 1.263 414 C CA 0.263 59.327 59.018 0.075 0.000 1.738 414 C CB -0.050 27.747 27.740 0.095 0.000 2.237 414 C HN 0.725 nan 8.230 nan 0.000 0.600 415 T N 1.682 116.352 114.554 0.193 0.000 2.861 415 T HA 0.212 4.884 4.350 0.537 0.000 0.287 415 T C 0.228 175.032 174.700 0.174 0.000 1.003 415 T CA -0.183 61.983 62.100 0.109 0.000 0.977 415 T CB 1.398 70.342 68.868 0.127 0.000 0.996 415 T HN 0.337 nan 8.240 nan 0.000 0.448 416 E N 1.919 122.075 120.200 -0.073 0.000 2.379 416 E HA -0.032 4.640 4.350 0.537 0.000 0.209 416 E C -0.850 175.691 176.600 -0.099 0.000 1.284 416 E CA -0.531 55.853 56.400 -0.026 0.000 1.333 416 E CB -0.367 29.283 29.700 -0.084 0.000 1.307 416 E HN 0.636 nan 8.360 nan 0.000 0.441 417 W N 1.375 122.633 121.300 -0.070 0.000 2.257 417 W HA 0.012 4.968 4.660 0.494 0.000 0.337 417 W C 1.126 177.476 176.519 -0.283 0.000 1.321 417 W CA -0.403 56.761 57.345 -0.302 0.000 1.267 417 W CB 0.542 29.594 29.460 -0.681 0.000 1.187 417 W HN 0.084 nan 8.180 nan 0.000 0.565 418 D N 2.455 122.906 120.400 0.085 0.000 2.182 418 D HA -0.242 4.720 4.640 0.537 0.000 0.201 418 D C 2.248 178.562 176.300 0.025 0.000 0.986 418 D CA 1.994 56.026 54.000 0.053 0.000 0.847 418 D CB -0.276 40.562 40.800 0.063 0.000 0.942 418 D HN 0.546 nan 8.370 nan 0.000 0.467 419 M N -1.407 118.151 119.600 -0.070 0.000 2.279 419 M HA -0.103 4.698 4.480 0.537 0.000 0.264 419 M C 1.549 177.878 176.300 0.049 0.000 1.062 419 M CA 1.244 56.504 55.300 -0.067 0.000 1.099 419 M CB -0.526 31.983 32.600 -0.151 0.000 1.394 419 M HN -0.196 nan 8.290 nan 0.000 0.426 420 F N 1.672 121.711 119.950 0.148 0.000 2.186 420 F HA 0.016 4.856 4.527 0.521 0.000 0.299 420 F C 2.610 178.527 175.800 0.194 0.000 1.090 420 F CA 1.207 59.289 58.000 0.137 0.000 1.307 420 F CB -1.107 38.007 39.000 0.190 0.000 1.019 420 F HN 0.239 nan 8.300 nan 0.000 0.489 421 K N 0.445 121.055 120.400 0.351 0.000 2.152 421 K HA -0.171 4.471 4.320 0.537 0.000 0.206 421 K C 1.315 178.082 176.600 0.280 0.000 1.048 421 K CA 1.397 57.855 56.287 0.286 0.000 0.933 421 K CB 0.022 32.630 32.500 0.180 0.000 0.721 421 K HN 0.104 nan 8.250 nan 0.000 0.447 422 E N 0.718 121.036 120.200 0.197 0.000 2.489 422 E HA 0.041 4.713 4.350 0.537 0.000 0.193 422 E C 0.390 177.054 176.600 0.107 0.000 1.057 422 E CA 0.089 56.574 56.400 0.141 0.000 0.866 422 E CB -0.024 29.732 29.700 0.092 0.000 0.916 422 E HN 0.338 nan 8.360 nan 0.000 0.500 423 L N 1.642 122.886 121.223 0.034 0.000 2.467 423 L HA 0.018 4.680 4.340 0.537 0.000 0.270 423 L C 0.843 177.618 176.870 -0.158 0.000 1.205 423 L CA -0.179 54.550 54.840 -0.185 0.000 0.828 423 L CB 0.233 41.916 42.059 -0.626 0.000 1.101 423 L HN -0.158 nan 8.230 nan 0.000 0.479 424 D N 0.909 121.332 120.400 0.039 0.000 2.416 424 D HA 0.014 4.976 4.640 0.537 0.000 0.240 424 D C 0.536 176.890 176.300 0.091 0.000 1.250 424 D CA 0.215 54.278 54.000 0.106 0.000 0.967 424 D CB 0.218 41.083 40.800 0.108 0.000 1.059 424 D HN 0.287 nan 8.370 nan 0.000 0.512 425 Y N 1.435 121.859 120.300 0.206 0.000 2.457 425 Y HA -0.021 4.850 4.550 0.535 0.000 0.292 425 Y C 2.261 178.385 175.900 0.374 0.000 1.125 425 Y CA 0.522 58.785 58.100 0.271 0.000 1.254 425 Y CB 0.255 38.816 38.460 0.167 0.000 1.012 425 Y HN 0.415 nan 8.280 nan 0.000 0.555 426 E N 0.528 120.935 120.200 0.344 0.000 2.072 426 E HA -0.242 4.430 4.350 0.537 0.000 0.191 426 E C 2.374 179.088 176.600 0.190 0.000 0.985 426 E CA 0.884 57.416 56.400 0.219 0.000 0.801 426 E CB -0.014 29.761 29.700 0.126 0.000 0.750 426 E HN 0.346 nan 8.360 nan 0.000 0.452 427 R N 0.594 121.190 120.500 0.159 0.000 2.073 427 R HA -0.150 4.512 4.340 0.537 0.000 0.234 427 R C 2.295 178.696 176.300 0.169 0.000 1.134 427 R CA 1.483 57.649 56.100 0.109 0.000 0.952 427 R CB -0.315 30.001 30.300 0.027 0.000 0.850 427 R HN 0.195 nan 8.270 nan 0.000 0.433 428 I N 0.246 120.976 120.570 0.267 0.000 2.163 428 I HA -0.338 4.154 4.170 0.537 0.000 0.243 428 I C 2.735 179.022 176.117 0.282 0.000 1.085 428 I CA 1.600 63.076 61.300 0.293 0.000 1.347 428 I CB -0.652 37.534 38.000 0.309 0.000 1.044 428 I HN 0.402 nan 8.210 nan 0.000 0.408 429 H N 1.974 121.180 119.070 0.226 0.000 2.352 429 H HA -0.190 4.688 4.556 0.536 0.000 0.299 429 H C 2.185 177.454 175.328 -0.099 0.000 1.097 429 H CA 1.759 57.732 56.048 -0.124 0.000 1.311 429 H CB 0.126 29.598 29.762 -0.483 0.000 1.377 429 H HN 0.277 nan 8.280 nan 0.000 0.504 430 K N 0.445 120.864 120.400 0.032 0.000 2.044 430 K HA -0.157 4.485 4.320 0.537 0.000 0.210 430 K C 2.037 178.590 176.600 -0.077 0.000 1.049 430 K CA 1.547 57.822 56.287 -0.020 0.000 0.927 430 K CB -0.005 32.506 32.500 0.018 0.000 0.713 430 K HN 0.307 nan 8.250 nan 0.000 0.443 431 K N -0.251 120.123 120.400 -0.044 0.000 2.374 431 K HA 0.168 4.809 4.320 0.537 0.000 0.196 431 K C 0.625 177.182 176.600 -0.073 0.000 1.023 431 K CA -0.162 56.097 56.287 -0.046 0.000 1.103 431 K CB 0.343 32.837 32.500 -0.008 0.000 0.848 431 K HN 0.107 nan 8.250 nan 0.000 0.528 432 M N 1.357 120.891 119.600 -0.110 0.000 2.228 432 M HA 0.176 4.978 4.480 0.537 0.000 0.326 432 M C 0.171 176.355 176.300 -0.193 0.000 1.122 432 M CA -0.282 54.945 55.300 -0.121 0.000 1.161 432 M CB 0.739 33.294 32.600 -0.076 0.000 1.437 432 M HN -0.040 nan 8.290 nan 0.000 0.465 433 L N 2.046 123.142 121.223 -0.212 0.000 2.453 433 L HA 0.244 4.906 4.340 0.537 0.000 0.261 433 L C 0.094 176.851 176.870 -0.188 0.000 1.179 433 L CA -0.332 54.355 54.840 -0.255 0.000 0.813 433 L CB 0.296 42.058 42.059 -0.495 0.000 1.110 433 L HN 0.487 nan 8.230 nan 0.000 0.466 434 K N 1.908 122.237 120.400 -0.118 0.000 2.270 434 K HA 0.507 5.149 4.320 0.537 0.000 0.255 434 K C -2.249 174.399 176.600 0.081 0.000 0.936 434 K CA -1.699 54.550 56.287 -0.063 0.000 0.809 434 K CB 1.203 33.644 32.500 -0.100 0.000 1.131 434 K HN 0.374 nan 8.250 nan 0.000 0.427 435 P HA 0.269 nan 4.420 nan 0.000 0.275 435 P C -1.023 176.241 177.300 -0.060 0.000 1.228 435 P CA -0.532 62.555 63.100 -0.021 0.000 0.786 435 P CB 0.737 32.394 31.700 -0.072 0.000 0.927 436 A N 2.515 125.225 122.820 -0.183 0.000 2.276 436 A HA 0.616 5.258 4.320 0.537 0.000 0.316 436 A C -0.763 176.811 177.584 -0.017 0.000 1.229 436 A CA -0.526 51.503 52.037 -0.013 0.000 0.851 436 A CB -0.075 18.857 19.000 -0.113 0.000 1.165 436 A HN 0.415 nan 8.150 nan 0.000 0.513 437 F N 1.346 121.394 119.950 0.162 0.000 2.492 437 F HA 0.639 5.488 4.527 0.536 0.000 0.327 437 F C 0.164 175.895 175.800 -0.116 0.000 1.079 437 F CA -0.572 57.393 58.000 -0.059 0.000 0.967 437 F CB 1.914 40.792 39.000 -0.203 0.000 1.169 437 F HN 0.335 nan 8.300 nan 0.000 0.472 438 I N 2.793 123.244 120.570 -0.197 0.000 2.436 438 I HA 0.324 4.816 4.170 0.537 0.000 0.289 438 I C -1.333 174.541 176.117 -0.405 0.000 1.010 438 I CA -0.527 60.625 61.300 -0.247 0.000 1.098 438 I CB 1.543 39.298 38.000 -0.408 0.000 1.266 438 I HN 0.378 nan 8.210 nan 0.000 0.434 439 F N 3.947 123.919 119.950 0.037 0.000 2.366 439 F HA 0.251 5.100 4.527 0.536 0.000 0.366 439 F C 0.174 176.105 175.800 0.220 0.000 1.096 439 F CA -0.756 57.294 58.000 0.083 0.000 1.060 439 F CB 0.786 39.736 39.000 -0.084 0.000 1.282 439 F HN 0.343 nan 8.300 nan 0.000 0.450 440 D N 2.507 123.074 120.400 0.279 0.000 2.411 440 D HA 0.213 5.175 4.640 0.537 0.000 0.225 440 D C 1.072 177.487 176.300 0.192 0.000 1.156 440 D CA -0.092 54.026 54.000 0.195 0.000 0.874 440 D CB 1.382 42.235 40.800 0.089 0.000 1.034 440 D HN 0.683 nan 8.370 nan 0.000 0.502 441 G N 3.345 112.186 108.800 0.070 0.000 3.088 441 G HA2 -0.058 4.224 3.960 0.537 0.000 0.212 441 G HA3 -0.058 4.224 3.960 0.537 0.000 0.212 441 G C 1.140 175.915 174.900 -0.209 0.000 1.173 441 G CA -0.125 44.757 45.100 -0.363 0.000 0.779 441 G HN 0.315 nan 8.290 nan 0.000 0.540 442 R N -0.449 120.017 120.500 -0.057 0.000 2.541 442 R HA 0.183 4.845 4.340 0.537 0.000 0.332 442 R C 0.630 176.931 176.300 0.002 0.000 0.951 442 R CA -0.447 55.633 56.100 -0.033 0.000 1.136 442 R CB 0.251 30.555 30.300 0.007 0.000 1.449 442 R HN 0.154 nan 8.270 nan 0.000 0.531 443 R N 0.195 120.712 120.500 0.029 0.000 3.758 443 R HA -0.112 4.550 4.340 0.537 0.000 0.299 443 R C 1.175 177.507 176.300 0.054 0.000 1.182 443 R CA 1.042 57.169 56.100 0.045 0.000 0.809 443 R CB -2.932 27.378 30.300 0.016 0.000 1.249 443 R HN 0.272 nan 8.270 nan 0.000 0.497 444 V N -2.959 116.999 119.914 0.074 0.000 2.809 444 V HA -0.018 4.424 4.120 0.537 0.000 0.256 444 V C 1.919 178.068 176.094 0.092 0.000 1.080 444 V CA 1.464 63.819 62.300 0.091 0.000 1.102 444 V CB -0.297 31.614 31.823 0.146 0.000 0.705 444 V HN 0.295 nan 8.190 nan 0.000 0.475 445 L N 0.337 121.611 121.223 0.085 0.000 2.611 445 L HA 0.306 4.968 4.340 0.537 0.000 0.229 445 L C 0.138 177.086 176.870 0.131 0.000 1.137 445 L CA -0.257 54.620 54.840 0.063 0.000 0.901 445 L CB -0.627 41.401 42.059 -0.052 0.000 1.098 445 L HN 0.251 nan 8.230 nan 0.000 0.456 446 D N 1.288 121.739 120.400 0.086 0.000 2.525 446 D HA 0.225 5.187 4.640 0.537 0.000 0.235 446 D C 1.336 177.632 176.300 -0.007 0.000 1.137 446 D CA 1.544 55.532 54.000 -0.021 0.000 0.868 446 D CB 0.868 41.640 40.800 -0.047 0.000 1.180 446 D HN 0.296 nan 8.370 nan 0.000 0.465 447 G N 1.440 110.207 108.800 -0.055 0.000 2.199 447 G HA2 -0.290 3.992 3.960 0.537 0.000 0.254 447 G HA3 -0.290 3.992 3.960 0.537 0.000 0.254 447 G C 0.743 175.666 174.900 0.038 0.000 0.982 447 G CA 0.094 45.188 45.100 -0.011 0.000 0.632 447 G HN 0.417 nan 8.290 nan 0.000 0.529 448 L N 0.580 121.856 121.223 0.089 0.000 2.693 448 L HA 0.386 5.048 4.340 0.537 0.000 0.235 448 L C 1.934 178.855 176.870 0.084 0.000 1.127 448 L CA 0.385 55.263 54.840 0.062 0.000 0.914 448 L CB -0.455 41.603 42.059 -0.001 0.000 1.193 448 L HN 0.425 nan 8.230 nan 0.000 0.502 449 H N -0.064 118.970 119.070 -0.060 0.000 2.319 449 H HA -0.119 4.758 4.556 0.536 0.000 0.299 449 H C 1.388 176.692 175.328 -0.040 0.000 1.092 449 H CA 1.454 57.466 56.048 -0.060 0.000 1.302 449 H CB 0.359 30.095 29.762 -0.044 0.000 1.373 449 H HN 0.373 nan 8.280 nan 0.000 0.497 450 N N 0.933 119.694 118.700 0.103 0.000 2.084 450 N HA -0.132 4.929 4.740 0.537 0.000 0.190 450 N C 1.876 177.400 175.510 0.023 0.000 1.030 450 N CA 1.155 54.233 53.050 0.046 0.000 0.849 450 N CB -0.323 38.185 38.487 0.034 0.000 1.012 450 N HN 0.462 nan 8.380 nan 0.000 0.423 451 E N 0.535 120.750 120.200 0.026 0.000 2.077 451 E HA -0.026 4.646 4.350 0.537 0.000 0.193 451 E C 2.080 178.695 176.600 0.024 0.000 0.989 451 E CA 0.580 56.994 56.400 0.023 0.000 0.800 451 E CB -0.211 29.510 29.700 0.035 0.000 0.746 451 E HN 0.293 nan 8.360 nan 0.000 0.452 452 L N 0.457 121.686 121.223 0.009 0.000 2.056 452 L HA -0.203 4.459 4.340 0.537 0.000 0.207 452 L C 2.457 179.373 176.870 0.077 0.000 1.078 452 L CA 1.214 56.090 54.840 0.059 0.000 0.749 452 L CB -0.335 41.640 42.059 -0.139 0.000 0.901 452 L HN 0.164 nan 8.230 nan 0.000 0.433 453 Q N -0.668 119.131 119.800 -0.002 0.000 2.124 453 Q HA -0.166 4.496 4.340 0.537 0.000 0.202 453 Q C 2.176 178.140 176.000 -0.060 0.000 0.977 453 Q CA 2.003 57.789 55.803 -0.029 0.000 0.850 453 Q CB -0.161 28.564 28.738 -0.022 0.000 0.901 453 Q HN 0.470 nan 8.270 nan 0.000 0.429 454 T N 1.100 115.626 114.554 -0.045 0.000 2.821 454 T HA -0.091 4.581 4.350 0.537 0.000 0.267 454 T C 1.810 176.438 174.700 -0.120 0.000 1.046 454 T CA 0.866 62.929 62.100 -0.062 0.000 1.139 454 T CB -0.143 68.706 68.868 -0.032 0.000 0.871 454 T HN 0.203 nan 8.240 nan 0.000 0.454 455 I N 0.539 121.025 120.570 -0.140 0.000 2.286 455 I HA -0.053 4.439 4.170 0.537 0.000 0.248 455 I C 2.156 177.868 176.117 -0.676 0.000 1.115 455 I CA 1.432 62.547 61.300 -0.308 0.000 1.392 455 I CB -0.228 37.653 38.000 -0.198 0.000 1.065 455 I HN 0.528 nan 8.210 nan 0.000 0.418 456 G N -0.619 107.860 108.800 -0.535 0.000 2.273 456 G HA2 -0.163 4.119 3.960 0.537 0.000 0.162 456 G HA3 -0.163 4.119 3.960 0.537 0.000 0.162 456 G C 0.162 174.877 174.900 -0.308 0.000 1.006 456 G CA -0.745 44.065 45.100 -0.483 0.000 0.704 456 G HN 0.133 nan 8.290 nan 0.000 0.487 457 F N 1.569 121.408 119.950 -0.185 0.000 2.459 457 F HA 0.473 5.323 4.527 0.538 0.000 0.346 457 F C 1.095 176.761 175.800 -0.222 0.000 1.128 457 F CA 0.100 58.025 58.000 -0.125 0.000 1.268 457 F CB 0.913 39.835 39.000 -0.130 0.000 1.161 457 F HN 0.094 nan 8.300 nan 0.000 0.583 458 Q N 3.645 123.364 119.800 -0.135 0.000 2.349 458 Q HA 0.375 5.037 4.340 0.537 0.000 0.254 458 Q C -1.191 174.688 176.000 -0.203 0.000 0.980 458 Q CA -0.774 54.893 55.803 -0.226 0.000 0.924 458 Q CB 0.815 29.292 28.738 -0.436 0.000 1.209 458 Q HN 0.605 nan 8.270 nan 0.000 0.445 459 I N 3.848 124.289 120.570 -0.214 0.000 2.339 459 I HA 0.312 4.803 4.170 0.537 0.000 0.290 459 I C -1.148 174.804 176.117 -0.275 0.000 0.994 459 I CA 0.002 61.098 61.300 -0.340 0.000 1.191 459 I CB 1.233 38.915 38.000 -0.530 0.000 1.343 459 I HN 0.629 nan 8.210 nan 0.000 0.458 460 E N 4.788 124.831 120.200 -0.262 0.000 2.238 460 E HA 0.519 5.191 4.350 0.537 0.000 0.267 460 E C -1.031 175.601 176.600 0.052 0.000 0.887 460 E CA -0.861 55.492 56.400 -0.079 0.000 0.769 460 E CB 2.306 31.966 29.700 -0.066 0.000 1.187 460 E HN 0.587 nan 8.360 nan 0.000 0.416 461 T N 1.466 116.111 114.554 0.152 0.000 2.883 461 T HA 0.378 5.050 4.350 0.537 0.000 0.301 461 T C -0.524 174.284 174.700 0.180 0.000 1.158 461 T CA -0.677 61.541 62.100 0.197 0.000 1.007 461 T CB 0.905 69.895 68.868 0.203 0.000 1.186 461 T HN 0.321 nan 8.240 nan 0.000 0.499 462 I N 2.666 123.329 120.570 0.155 0.000 2.710 462 I HA 0.226 4.718 4.170 0.537 0.000 0.286 462 I C 1.721 177.876 176.117 0.064 0.000 1.181 462 I CA 1.423 62.780 61.300 0.096 0.000 1.430 462 I CB 0.287 38.292 38.000 0.007 0.000 1.367 462 I HN 1.135 nan 8.210 nan 0.000 0.577 463 G N 5.082 113.916 108.800 0.057 0.000 2.143 463 G HA2 -0.291 3.991 3.960 0.537 0.000 0.248 463 G HA3 -0.291 3.991 3.960 0.537 0.000 0.248 463 G C 0.156 175.081 174.900 0.040 0.000 0.991 463 G CA 0.340 45.465 45.100 0.041 0.000 0.689 463 G HN 0.711 nan 8.290 nan 0.000 0.522 464 K N 0.047 120.482 120.400 0.058 0.000 2.507 464 K HA 0.513 5.155 4.320 0.537 0.000 0.251 464 K C 0.204 176.844 176.600 0.066 0.000 0.943 464 K CA -0.958 55.361 56.287 0.054 0.000 0.794 464 K CB 1.130 33.667 32.500 0.062 0.000 1.188 464 K HN 0.136 nan 8.250 nan 0.000 0.428 465 K N 2.859 123.290 120.400 0.052 0.000 2.355 465 K HA 0.106 4.748 4.320 0.537 0.000 0.270 465 K C -0.270 176.365 176.600 0.058 0.000 1.003 465 K CA -0.434 55.883 56.287 0.051 0.000 0.957 465 K CB 0.772 33.296 32.500 0.039 0.000 0.939 465 K HN 0.349 nan 8.250 nan 0.000 0.482 466 V N 0.000 119.948 119.914 0.057 0.000 2.409 466 V HA 0.000 4.442 4.120 0.537 0.000 0.244 466 V CA 0.000 62.333 62.300 0.056 0.000 1.235 466 V CB 0.000 31.859 31.823 0.060 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556