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 1qjf_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSKANVPKID VSPLFGDDQA AKMRVAQQID AASRDTGFFY AVNHGINVQR DATA SEQUENCE LSQKTKEFHM SITPEEKWDL AIRAYNKEHQ DQVRAGYYLS IPGKKAVESF DATA SEQUENCE CYLNPNFTPD HPRIQAKTPT HEVNVWPDET KHPGFQDFAE QYYWDVFGLS DATA SEQUENCE SALLKGYALA LGKEENFFAR HFKPDDTLAS VVLIRYPYLD PYPEAAIKTA DATA SEQUENCE ADGTKLSFEW HEDVSLITVL YQSNVQNLQV ETAAGYQDIE ADDTGYLINC DATA SEQUENCE GSYMAHLTNN YYKAPIHRVK WVNAERQSLP FFVNLGYDSV IDPFDPREPN DATA SEQUENCE GKSDREPLSY GDYLQNGLVS LINKNGQT 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.106 176.094 0.020 0.000 1.182 4 V CA 0.000 62.315 62.300 0.024 0.000 1.235 4 V CB 0.000 31.841 31.823 0.030 0.000 1.184 5 S N 3.219 118.932 115.700 0.020 0.000 2.592 5 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 5 S C -0.165 174.444 174.600 0.014 0.000 1.326 5 S CA -0.634 57.575 58.200 0.015 0.000 1.024 5 S CB 1.169 64.376 63.200 0.013 0.000 0.921 5 S HN 0.794 nan 8.310 nan 0.000 0.527 6 K N 1.002 121.408 120.400 0.010 0.000 2.205 6 K HA 0.453 4.773 4.320 -0.000 0.000 0.279 6 K C -0.072 176.534 176.600 0.009 0.000 1.027 6 K CA -0.513 55.779 56.287 0.008 0.000 0.932 6 K CB 0.743 33.248 32.500 0.010 0.000 1.032 6 K HN 0.742 nan 8.250 nan 0.000 0.466 7 A N 4.041 126.862 122.820 0.002 0.000 2.425 7 A HA 0.084 4.404 4.320 -0.000 0.000 0.249 7 A C -0.192 177.405 177.584 0.023 0.000 1.084 7 A CA -0.355 51.684 52.037 0.003 0.000 0.781 7 A CB -0.126 18.857 19.000 -0.029 0.000 1.019 7 A HN 0.923 nan 8.150 nan 0.000 0.490 8 N N 0.675 119.395 118.700 0.033 0.000 2.416 8 N HA 0.352 5.092 4.740 -0.000 0.000 0.271 8 N C -1.047 174.510 175.510 0.078 0.000 1.245 8 N CA 0.318 53.398 53.050 0.050 0.000 0.940 8 N CB 0.284 38.795 38.487 0.041 0.000 1.175 8 N HN 0.316 nan 8.380 nan 0.000 0.483 9 V N 5.453 125.427 119.914 0.100 0.000 2.380 9 V HA 0.339 4.459 4.120 -0.000 0.000 0.272 9 V C -2.000 174.213 176.094 0.197 0.000 1.011 9 V CA -1.458 60.931 62.300 0.147 0.000 0.826 9 V CB 0.961 32.854 31.823 0.117 0.000 1.040 9 V HN 0.573 nan 8.190 nan 0.000 0.441 10 P HA 0.324 nan 4.420 nan 0.000 0.274 10 P C -0.668 176.785 177.300 0.256 0.000 1.237 10 P CA -0.412 62.789 63.100 0.168 0.000 0.793 10 P CB 1.063 32.819 31.700 0.093 0.000 0.977 11 K N 1.868 122.392 120.400 0.207 0.000 2.234 11 K HA 0.501 4.820 4.320 -0.000 0.000 0.277 11 K C -0.224 176.479 176.600 0.172 0.000 1.038 11 K CA -0.415 56.016 56.287 0.240 0.000 0.888 11 K CB 0.743 33.344 32.500 0.170 0.000 1.091 11 K HN 0.418 nan 8.250 nan 0.000 0.467 12 I N 2.212 122.908 120.570 0.209 0.000 2.389 12 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 12 I C -0.196 176.008 176.117 0.145 0.000 0.999 12 I CA -0.872 60.484 61.300 0.094 0.000 1.129 12 I CB 1.543 39.496 38.000 -0.078 0.000 1.288 12 I HN 0.526 nan 8.210 nan 0.000 0.444 13 D N 6.470 126.929 120.400 0.098 0.000 2.342 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.260 13 D C 0.887 177.252 176.300 0.109 0.000 1.278 13 D CA -0.094 53.972 54.000 0.112 0.000 0.910 13 D CB 1.301 42.148 40.800 0.078 0.000 1.079 13 D HN 0.386 nan 8.370 nan 0.000 0.496 14 V N 1.794 121.810 119.914 0.171 0.000 3.649 14 V HA 0.004 4.124 4.120 -0.000 0.000 0.275 14 V C 1.873 178.086 176.094 0.198 0.000 1.281 14 V CA 0.688 63.078 62.300 0.150 0.000 1.143 14 V CB -0.661 31.273 31.823 0.185 0.000 0.892 14 V HN 0.479 nan 8.190 nan 0.000 0.441 15 S N 1.323 117.169 115.700 0.244 0.000 2.400 15 S HA -0.039 4.431 4.470 -0.000 0.000 0.232 15 S C -0.053 174.708 174.600 0.268 0.000 1.025 15 S CA 1.458 59.860 58.200 0.335 0.000 0.993 15 S CB -1.822 61.495 63.200 0.195 0.000 0.808 15 S HN 0.581 nan 8.310 nan 0.000 0.478 16 P HA 0.043 nan 4.420 nan 0.000 0.222 16 P C 1.127 178.476 177.300 0.082 0.000 1.147 16 P CA 0.716 63.878 63.100 0.103 0.000 0.790 16 P CB -0.210 31.523 31.700 0.054 0.000 0.780 17 L N -3.011 118.227 121.223 0.025 0.000 2.551 17 L HA -0.031 4.309 4.340 -0.000 0.000 0.228 17 L C 1.381 178.171 176.870 -0.134 0.000 1.153 17 L CA 0.770 55.555 54.840 -0.091 0.000 0.851 17 L CB -0.602 41.343 42.059 -0.191 0.000 0.959 17 L HN -0.037 nan 8.230 nan 0.000 0.451 18 F N -0.531 119.454 119.950 0.058 0.000 2.776 18 F HA 0.215 4.744 4.527 0.003 0.000 0.300 18 F C 1.571 177.400 175.800 0.049 0.000 1.116 18 F CA -0.055 57.980 58.000 0.058 0.000 1.375 18 F CB 0.025 39.060 39.000 0.058 0.000 1.109 18 F HN -0.055 nan 8.300 nan 0.000 0.585 19 G N -0.818 108.094 108.800 0.187 0.000 3.119 19 G HA2 0.311 4.271 3.960 -0.000 0.000 0.206 19 G HA3 0.311 4.271 3.960 -0.000 0.000 0.206 19 G C -0.887 174.062 174.900 0.081 0.000 1.313 19 G CA -0.323 44.852 45.100 0.126 0.000 1.010 19 G HN -0.032 nan 8.290 nan 0.000 0.578 20 D N -0.704 119.734 120.400 0.064 0.000 2.535 20 D HA 0.167 4.807 4.640 -0.000 0.000 0.229 20 D C -0.588 175.734 176.300 0.037 0.000 1.238 20 D CA -0.219 53.809 54.000 0.047 0.000 0.824 20 D CB 0.751 41.577 40.800 0.043 0.000 1.045 20 D HN 0.171 nan 8.370 nan 0.000 0.500 21 D N 1.193 121.616 120.400 0.038 0.000 2.453 21 D HA 0.025 4.665 4.640 -0.000 0.000 0.223 21 D C 1.121 177.435 176.300 0.024 0.000 1.183 21 D CA -0.053 53.965 54.000 0.029 0.000 0.933 21 D CB 0.771 41.590 40.800 0.031 0.000 1.038 21 D HN -0.056 nan 8.370 nan 0.000 0.513 22 Q N 2.427 122.238 119.800 0.019 0.000 2.167 22 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 22 Q C 1.807 177.813 176.000 0.010 0.000 0.970 22 Q CA 0.978 56.790 55.803 0.015 0.000 0.855 22 Q CB -0.351 28.394 28.738 0.012 0.000 0.911 22 Q HN 0.598 nan 8.270 nan 0.000 0.438 23 A N 1.305 124.131 122.820 0.009 0.000 1.902 23 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 23 A C 2.355 179.942 177.584 0.005 0.000 1.181 23 A CA 1.858 53.898 52.037 0.005 0.000 0.623 23 A CB -0.663 18.340 19.000 0.005 0.000 0.818 23 A HN 0.354 nan 8.150 nan 0.000 0.443 24 A N -0.130 122.696 122.820 0.010 0.000 1.933 24 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 24 A C 2.077 179.664 177.584 0.005 0.000 1.175 24 A CA 1.863 53.906 52.037 0.010 0.000 0.628 24 A CB -0.405 18.607 19.000 0.020 0.000 0.814 24 A HN 0.550 nan 8.150 nan 0.000 0.444 25 K N -0.837 119.568 120.400 0.008 0.000 2.097 25 K HA -0.052 4.267 4.320 -0.000 0.000 0.206 25 K C 2.006 178.600 176.600 -0.010 0.000 1.049 25 K CA 1.485 57.772 56.287 -0.000 0.000 0.933 25 K CB -0.222 32.282 32.500 0.007 0.000 0.717 25 K HN 0.344 nan 8.250 nan 0.000 0.442 26 M N 0.538 120.134 119.600 -0.006 0.000 2.229 26 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 26 M C 1.868 178.156 176.300 -0.020 0.000 1.063 26 M CA 1.565 56.859 55.300 -0.010 0.000 1.114 26 M CB -0.659 31.938 32.600 -0.005 0.000 1.387 26 M HN 0.118 nan 8.290 nan 0.000 0.420 27 R N -0.533 119.955 120.500 -0.019 0.000 2.115 27 R HA -0.047 4.292 4.340 -0.000 0.000 0.230 27 R C 2.234 178.505 176.300 -0.048 0.000 1.111 27 R CA 0.914 56.998 56.100 -0.026 0.000 0.976 27 R CB -0.401 29.890 30.300 -0.016 0.000 0.870 27 R HN 0.208 nan 8.270 nan 0.000 0.445 28 V N 1.115 120.998 119.914 -0.052 0.000 2.307 28 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 28 V C 2.498 178.508 176.094 -0.139 0.000 1.045 28 V CA 1.952 64.198 62.300 -0.091 0.000 1.024 28 V CB -0.752 31.029 31.823 -0.070 0.000 0.651 28 V HN 0.372 nan 8.190 nan 0.000 0.449 29 A N -0.531 122.230 122.820 -0.099 0.000 1.917 29 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 29 A C 2.269 179.793 177.584 -0.099 0.000 1.182 29 A CA 2.151 54.129 52.037 -0.098 0.000 0.633 29 A CB -0.600 18.383 19.000 -0.028 0.000 0.819 29 A HN 0.528 nan 8.150 nan 0.000 0.448 30 Q N -0.171 119.587 119.800 -0.069 0.000 2.084 30 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 30 Q C 2.111 178.044 176.000 -0.112 0.000 0.978 30 Q CA 2.230 58.000 55.803 -0.056 0.000 0.844 30 Q CB -0.326 28.391 28.738 -0.035 0.000 0.898 30 Q HN 0.827 nan 8.270 nan 0.000 0.426 31 Q N -0.183 119.524 119.800 -0.156 0.000 2.124 31 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 31 Q C 2.265 178.050 176.000 -0.359 0.000 0.977 31 Q CA 1.345 57.019 55.803 -0.214 0.000 0.850 31 Q CB -0.054 28.557 28.738 -0.211 0.000 0.901 31 Q HN 0.421 nan 8.270 nan 0.000 0.429 32 I N 0.631 120.922 120.570 -0.465 0.000 2.252 32 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 32 I C 2.033 177.870 176.117 -0.467 0.000 1.102 32 I CA 1.284 62.178 61.300 -0.676 0.000 1.385 32 I CB -0.207 37.336 38.000 -0.761 0.000 1.064 32 I HN 0.216 nan 8.210 nan 0.000 0.414 33 D N 1.037 121.287 120.400 -0.249 0.000 2.104 33 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 33 D C 2.187 178.386 176.300 -0.168 0.000 0.994 33 D CA 1.726 55.666 54.000 -0.100 0.000 0.830 33 D CB 0.050 40.914 40.800 0.106 0.000 0.959 33 D HN 0.299 nan 8.370 nan 0.000 0.452 34 A N 0.350 123.087 122.820 -0.140 0.000 1.902 34 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 34 A C 2.377 179.882 177.584 -0.133 0.000 1.181 34 A CA 2.317 54.288 52.037 -0.109 0.000 0.623 34 A CB -1.126 17.825 19.000 -0.082 0.000 0.818 34 A HN 0.356 nan 8.150 nan 0.000 0.443 35 A N -0.711 122.002 122.820 -0.177 0.000 1.930 35 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 35 A C 2.374 179.880 177.584 -0.130 0.000 1.175 35 A CA 1.861 53.836 52.037 -0.104 0.000 0.627 35 A CB -0.701 18.266 19.000 -0.056 0.000 0.815 35 A HN 0.452 nan 8.150 nan 0.000 0.443 36 S N -0.399 115.125 115.700 -0.294 0.000 2.423 36 S HA -0.085 4.384 4.470 -0.000 0.000 0.231 36 S C 1.869 176.277 174.600 -0.319 0.000 1.014 36 S CA 1.164 59.109 58.200 -0.425 0.000 0.965 36 S CB -0.193 62.352 63.200 -1.092 0.000 0.785 36 S HN 0.619 nan 8.310 nan 0.000 0.495 37 R N 0.414 120.763 120.500 -0.253 0.000 2.276 37 R HA 0.152 4.492 4.340 -0.000 0.000 0.196 37 R C 1.235 177.478 176.300 -0.095 0.000 0.961 37 R CA 0.485 56.484 56.100 -0.168 0.000 1.024 37 R CB 0.073 30.279 30.300 -0.158 0.000 0.940 37 R HN 0.298 nan 8.270 nan 0.000 0.480 38 D N -0.292 120.061 120.400 -0.078 0.000 2.432 38 D HA -0.054 4.585 4.640 -0.000 0.000 0.270 38 D C 1.620 177.912 176.300 -0.013 0.000 1.256 38 D CA 1.416 55.396 54.000 -0.034 0.000 1.022 38 D CB -0.133 40.656 40.800 -0.019 0.000 0.916 38 D HN -0.024 nan 8.370 nan 0.000 0.253 39 T N -3.113 111.458 114.554 0.028 0.000 3.067 39 T HA 0.279 4.629 4.350 -0.000 0.000 0.261 39 T C 1.564 176.326 174.700 0.103 0.000 1.110 39 T CA 1.086 63.236 62.100 0.082 0.000 1.113 39 T CB 0.042 68.992 68.868 0.137 0.000 0.917 39 T HN 0.589 nan 8.240 nan 0.000 0.499 40 G N 0.484 109.291 108.800 0.012 0.000 2.175 40 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.244 40 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.244 40 G C -0.144 174.591 174.900 -0.275 0.000 0.982 40 G CA -0.097 44.920 45.100 -0.137 0.000 0.641 40 G HN 0.555 nan 8.290 nan 0.000 0.527 41 F N 0.193 120.122 119.950 -0.036 0.000 2.546 41 F HA 0.825 5.352 4.527 -0.001 0.000 0.320 41 F C 0.221 176.046 175.800 0.041 0.000 1.076 41 F CA -1.110 56.834 58.000 -0.093 0.000 0.928 41 F CB 1.752 40.649 39.000 -0.172 0.000 1.189 41 F HN 0.236 nan 8.300 nan 0.000 0.465 42 F N -0.299 119.659 119.950 0.014 0.000 2.668 42 F HA 0.642 5.168 4.527 -0.001 0.000 0.309 42 F C -2.221 173.541 175.800 -0.064 0.000 1.117 42 F CA -1.831 56.165 58.000 -0.007 0.000 0.951 42 F CB 0.892 39.888 39.000 -0.008 0.000 1.323 42 F HN 0.273 nan 8.300 nan 0.000 0.451 43 Y N 1.908 122.363 120.300 0.259 0.000 2.326 43 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 43 Y C 0.430 176.537 175.900 0.345 0.000 1.023 43 Y CA -0.641 57.565 58.100 0.177 0.000 1.143 43 Y CB 1.565 40.115 38.460 0.151 0.000 1.183 43 Y HN 0.951 nan 8.280 nan 0.000 0.485 44 A N 4.440 127.519 122.820 0.431 0.000 2.347 44 A HA 0.565 4.885 4.320 -0.000 0.000 0.287 44 A C -0.241 177.656 177.584 0.522 0.000 1.199 44 A CA -0.392 51.936 52.037 0.485 0.000 0.851 44 A CB -0.517 18.718 19.000 0.392 0.000 1.118 44 A HN 0.673 nan 8.150 nan 0.000 0.525 45 V N 0.829 120.992 119.914 0.415 0.000 3.103 45 V HA 0.603 4.723 4.120 -0.000 0.000 0.318 45 V C 0.227 176.453 176.094 0.220 0.000 1.114 45 V CA -1.054 61.444 62.300 0.330 0.000 1.020 45 V CB 1.449 33.394 31.823 0.203 0.000 1.085 45 V HN 0.911 nan 8.190 nan 0.000 0.446 46 N N 1.094 119.818 118.700 0.040 0.000 2.725 46 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 46 N C 0.530 176.091 175.510 0.085 0.000 1.031 46 N CA 1.445 54.489 53.050 -0.009 0.000 0.720 46 N CB -1.301 37.220 38.487 0.057 0.000 0.930 46 N HN 1.224 nan 8.380 nan 0.000 0.543 47 H N -2.747 116.467 119.070 0.240 0.000 2.548 47 H HA 0.383 4.939 4.556 -0.001 0.000 0.265 47 H C 1.708 177.132 175.328 0.160 0.000 0.969 47 H CA 0.831 57.063 56.048 0.307 0.000 1.155 47 H CB 0.139 30.107 29.762 0.343 0.000 1.394 47 H HN 0.336 nan 8.280 nan 0.000 0.570 48 G N 0.519 109.313 108.800 -0.010 0.000 2.176 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 48 G C 0.112 175.080 174.900 0.114 0.000 0.979 48 G CA 0.289 45.369 45.100 -0.033 0.000 0.641 48 G HN 0.434 nan 8.290 nan 0.000 0.530 49 I N 0.956 121.739 120.570 0.354 0.000 2.385 49 I HA 0.243 4.412 4.170 -0.000 0.000 0.294 49 I C 0.218 176.554 176.117 0.366 0.000 0.988 49 I CA -0.931 60.595 61.300 0.376 0.000 1.265 49 I CB 1.402 39.678 38.000 0.461 0.000 1.388 49 I HN 0.043 nan 8.210 nan 0.000 0.480 50 N N 5.922 124.769 118.700 0.246 0.000 2.605 50 N HA 0.052 4.792 4.740 -0.000 0.000 0.258 50 N C 0.731 176.321 175.510 0.133 0.000 1.156 50 N CA -0.227 52.926 53.050 0.172 0.000 1.008 50 N CB 0.875 39.443 38.487 0.135 0.000 1.354 50 N HN 0.541 nan 8.380 nan 0.000 0.509 51 V N 1.045 121.018 119.914 0.097 0.000 2.719 51 V HA -0.067 4.053 4.120 -0.000 0.000 0.252 51 V C 2.111 178.063 176.094 -0.238 0.000 1.065 51 V CA 0.927 63.130 62.300 -0.161 0.000 1.086 51 V CB -0.465 31.230 31.823 -0.213 0.000 0.700 51 V HN 0.493 nan 8.190 nan 0.000 0.467 52 Q N 1.514 121.271 119.800 -0.072 0.000 2.079 52 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 52 Q C 2.494 178.445 176.000 -0.081 0.000 0.974 52 Q CA 2.286 58.056 55.803 -0.055 0.000 0.840 52 Q CB -0.219 28.518 28.738 -0.001 0.000 0.898 52 Q HN 0.734 nan 8.270 nan 0.000 0.430 53 R N 0.035 120.506 120.500 -0.050 0.000 2.092 53 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 53 R C 2.537 178.739 176.300 -0.163 0.000 1.119 53 R CA 1.113 57.165 56.100 -0.081 0.000 0.970 53 R CB -0.335 29.967 30.300 0.002 0.000 0.864 53 R HN 0.279 nan 8.270 nan 0.000 0.440 54 L N 0.555 121.737 121.223 -0.069 0.000 2.013 54 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 54 L C 2.317 179.071 176.870 -0.193 0.000 1.073 54 L CA 2.547 57.337 54.840 -0.082 0.000 0.753 54 L CB -0.855 41.035 42.059 -0.281 0.000 0.890 54 L HN 0.259 nan 8.230 nan 0.000 0.432 55 S N -1.589 113.962 115.700 -0.248 0.000 2.383 55 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 55 S C 2.052 176.622 174.600 -0.049 0.000 1.026 55 S CA 1.261 59.402 58.200 -0.099 0.000 0.981 55 S CB -0.415 62.753 63.200 -0.054 0.000 0.818 55 S HN 0.669 nan 8.310 nan 0.000 0.472 56 Q N 1.288 121.032 119.800 -0.093 0.000 2.079 56 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 56 Q C 2.039 177.968 176.000 -0.117 0.000 0.974 56 Q CA 1.609 57.363 55.803 -0.083 0.000 0.840 56 Q CB -0.251 28.431 28.738 -0.093 0.000 0.898 56 Q HN 0.368 nan 8.270 nan 0.000 0.430 57 K N -0.524 119.724 120.400 -0.254 0.000 2.097 57 K HA -0.034 4.285 4.320 -0.000 0.000 0.205 57 K C 2.133 178.712 176.600 -0.035 0.000 1.050 57 K CA 1.597 57.714 56.287 -0.283 0.000 0.938 57 K CB -0.623 31.335 32.500 -0.904 0.000 0.718 57 K HN 0.275 nan 8.250 nan 0.000 0.442 58 T N 1.664 116.217 114.554 -0.001 0.000 2.746 58 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 58 T C 1.925 176.650 174.700 0.041 0.000 1.039 58 T CA 1.471 63.613 62.100 0.070 0.000 1.142 58 T CB -0.025 68.889 68.868 0.076 0.000 0.866 58 T HN 0.309 nan 8.240 nan 0.000 0.444 59 K N 1.126 121.571 120.400 0.075 0.000 2.032 59 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 59 K C 2.164 178.808 176.600 0.073 0.000 1.048 59 K CA 1.627 57.979 56.287 0.108 0.000 0.927 59 K CB -0.088 32.458 32.500 0.076 0.000 0.712 59 K HN 0.395 nan 8.250 nan 0.000 0.441 60 E N -0.308 119.917 120.200 0.042 0.000 2.085 60 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 60 E C 1.836 178.468 176.600 0.054 0.000 0.994 60 E CA 1.443 57.862 56.400 0.033 0.000 0.801 60 E CB -0.230 29.483 29.700 0.022 0.000 0.743 60 E HN 0.341 nan 8.360 nan 0.000 0.453 61 F N 1.088 120.965 119.950 -0.123 0.000 2.060 61 F HA -0.176 4.350 4.527 -0.002 0.000 0.295 61 F C 2.028 177.761 175.800 -0.113 0.000 1.120 61 F CA 1.962 59.806 58.000 -0.260 0.000 1.205 61 F CB -0.547 38.028 39.000 -0.709 0.000 0.986 61 F HN 0.029 nan 8.300 nan 0.000 0.470 62 H N -1.018 117.917 119.070 -0.226 0.000 2.422 62 H HA -0.157 4.399 4.556 0.000 0.000 0.298 62 H C 1.826 177.022 175.328 -0.220 0.000 1.098 62 H CA 1.402 57.272 56.048 -0.296 0.000 1.315 62 H CB 0.013 29.757 29.762 -0.030 0.000 1.382 62 H HN 0.221 nan 8.280 nan 0.000 0.523 63 M N -0.148 119.450 119.600 -0.003 0.000 2.541 63 M HA 0.017 4.497 4.480 -0.000 0.000 0.252 63 M C 1.918 178.177 176.300 -0.069 0.000 1.125 63 M CA 0.613 55.899 55.300 -0.024 0.000 1.091 63 M CB -0.067 32.537 32.600 0.008 0.000 1.420 63 M HN 0.243 nan 8.290 nan 0.000 0.486 64 S N -0.972 114.671 115.700 -0.095 0.000 2.524 64 S HA 0.231 4.701 4.470 -0.000 0.000 0.222 64 S C 0.778 175.316 174.600 -0.105 0.000 1.040 64 S CA -0.504 57.633 58.200 -0.105 0.000 0.915 64 S CB 0.210 63.330 63.200 -0.133 0.000 0.831 64 S HN 0.390 nan 8.310 nan 0.000 0.492 65 I N 3.995 124.476 120.570 -0.147 0.000 2.752 65 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 65 I C 0.401 176.391 176.117 -0.211 0.000 1.188 65 I CA 0.265 61.452 61.300 -0.188 0.000 1.427 65 I CB 1.087 38.752 38.000 -0.559 0.000 1.365 65 I HN 0.438 nan 8.210 nan 0.000 0.585 66 T N 3.588 118.043 114.554 -0.166 0.000 2.944 66 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 66 T C -1.923 172.657 174.700 -0.200 0.000 1.010 66 T CA -1.708 60.303 62.100 -0.148 0.000 1.025 66 T CB 1.485 70.307 68.868 -0.076 0.000 1.079 66 T HN 0.364 nan 8.240 nan 0.000 0.516 67 P HA -0.136 nan 4.420 nan 0.000 0.216 67 P C 1.436 178.667 177.300 -0.115 0.000 1.153 67 P CA 1.125 64.105 63.100 -0.200 0.000 0.858 67 P CB 0.108 31.759 31.700 -0.081 0.000 0.789 68 E N 0.176 120.386 120.200 0.016 0.000 2.085 68 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 68 E C 1.743 178.396 176.600 0.088 0.000 0.994 68 E CA 1.252 57.725 56.400 0.121 0.000 0.801 68 E CB -0.233 29.516 29.700 0.082 0.000 0.743 68 E HN 0.304 nan 8.360 nan 0.000 0.453 69 E N 0.291 120.480 120.200 -0.020 0.000 2.106 69 E HA -0.157 4.192 4.350 -0.000 0.000 0.192 69 E C 2.127 178.659 176.600 -0.113 0.000 0.984 69 E CA 0.960 57.341 56.400 -0.032 0.000 0.806 69 E CB 0.066 29.732 29.700 -0.056 0.000 0.750 69 E HN 0.202 nan 8.360 nan 0.000 0.458 70 K N 0.129 120.338 120.400 -0.319 0.000 2.026 70 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 70 K C 1.868 178.352 176.600 -0.192 0.000 1.048 70 K CA 1.450 57.423 56.287 -0.522 0.000 0.929 70 K CB -0.221 31.779 32.500 -0.834 0.000 0.713 70 K HN 0.228 nan 8.250 nan 0.000 0.439 71 W N 1.839 123.116 121.300 -0.039 0.000 2.342 71 W HA -0.187 4.473 4.660 0.000 0.000 0.297 71 W C 1.747 178.334 176.519 0.114 0.000 1.213 71 W CA 0.390 57.750 57.345 0.026 0.000 1.251 71 W CB -0.129 29.332 29.460 0.000 0.000 1.136 71 W HN 0.107 nan 8.180 nan 0.000 0.526 72 D N -0.212 120.391 120.400 0.339 0.000 2.264 72 D HA -0.077 4.562 4.640 -0.000 0.000 0.208 72 D C 1.829 178.345 176.300 0.360 0.000 0.966 72 D CA 1.149 55.347 54.000 0.331 0.000 0.864 72 D CB -0.328 40.599 40.800 0.212 0.000 0.933 72 D HN 0.218 nan 8.370 nan 0.000 0.499 73 L N 0.013 121.414 121.223 0.296 0.000 2.640 73 L HA 0.304 4.644 4.340 -0.000 0.000 0.230 73 L C 0.762 177.865 176.870 0.388 0.000 1.123 73 L CA -0.388 54.638 54.840 0.309 0.000 0.900 73 L CB 0.195 42.451 42.059 0.328 0.000 1.146 73 L HN -0.157 nan 8.230 nan 0.000 0.484 74 A N 1.568 124.656 122.820 0.448 0.000 2.477 74 A HA 0.301 4.621 4.320 -0.000 0.000 0.246 74 A C 0.531 178.357 177.584 0.404 0.000 1.078 74 A CA -0.410 51.870 52.037 0.405 0.000 0.770 74 A CB -0.096 19.130 19.000 0.378 0.000 1.011 74 A HN 0.343 nan 8.150 nan 0.000 0.494 75 I N -0.114 120.599 120.570 0.237 0.000 3.060 75 I HA 0.182 4.351 4.170 -0.000 0.000 0.285 75 I C 1.438 177.635 176.117 0.133 0.000 1.190 75 I CA -0.416 60.948 61.300 0.107 0.000 1.363 75 I CB 0.387 38.281 38.000 -0.176 0.000 1.396 75 I HN 0.900 nan 8.210 nan 0.000 0.607 76 R N 2.753 123.294 120.500 0.069 0.000 2.139 76 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 76 R C 2.044 178.320 176.300 -0.039 0.000 1.145 76 R CA 1.921 58.042 56.100 0.035 0.000 0.976 76 R CB -0.462 29.848 30.300 0.015 0.000 0.866 76 R HN 0.941 nan 8.270 nan 0.000 0.449 77 A N -0.564 122.176 122.820 -0.133 0.000 2.019 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 77 A C 1.269 178.596 177.584 -0.428 0.000 1.164 77 A CA 1.150 52.996 52.037 -0.318 0.000 0.644 77 A CB -0.310 18.396 19.000 -0.490 0.000 0.805 77 A HN 0.514 nan 8.150 nan 0.000 0.449 78 Y N -2.053 118.264 120.300 0.028 0.000 2.498 78 Y HA 0.267 4.817 4.550 0.000 0.000 0.259 78 Y C 0.719 176.732 175.900 0.188 0.000 1.086 78 Y CA 0.114 58.297 58.100 0.139 0.000 1.287 78 Y CB 0.565 39.113 38.460 0.147 0.000 1.146 78 Y HN 0.314 nan 8.280 nan 0.000 0.523 79 N N 0.371 119.185 118.700 0.190 0.000 2.581 79 N HA 0.122 4.862 4.740 -0.000 0.000 0.279 79 N C -0.114 175.357 175.510 -0.066 0.000 1.124 79 N CA -0.131 52.935 53.050 0.027 0.000 0.833 79 N CB 0.979 39.416 38.487 -0.083 0.000 1.338 79 N HN 0.027 nan 8.380 nan 0.000 0.533 80 K N 1.167 121.529 120.400 -0.062 0.000 2.360 80 K HA -0.080 4.239 4.320 -0.000 0.000 0.201 80 K C 0.550 177.129 176.600 -0.035 0.000 1.046 80 K CA 0.980 57.241 56.287 -0.043 0.000 0.940 80 K CB 0.397 32.869 32.500 -0.046 0.000 0.748 80 K HN 0.614 nan 8.250 nan 0.000 0.465 81 E N -0.177 119.966 120.200 -0.095 0.000 2.347 81 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 81 E C 0.130 176.834 176.600 0.173 0.000 1.008 81 E CA 0.621 57.014 56.400 -0.012 0.000 0.852 81 E CB 0.016 29.683 29.700 -0.056 0.000 0.783 81 E HN 0.503 nan 8.360 nan 0.000 0.505 82 H N 0.701 119.799 119.070 0.046 0.000 2.423 82 H HA 0.157 4.713 4.556 -0.000 0.000 0.227 82 H C 0.842 176.188 175.328 0.030 0.000 1.596 82 H CA -0.683 55.394 56.048 0.049 0.000 1.207 82 H CB 0.482 30.289 29.762 0.075 0.000 1.595 82 H HN 0.002 nan 8.280 nan 0.000 0.534 83 Q N 0.445 120.320 119.800 0.126 0.000 2.291 83 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 83 Q C 0.801 176.831 176.000 0.049 0.000 0.976 83 Q CA 0.994 56.836 55.803 0.065 0.000 0.875 83 Q CB 0.233 28.997 28.738 0.043 0.000 0.927 83 Q HN 0.665 nan 8.270 nan 0.000 0.450 84 D N 0.338 120.769 120.400 0.052 0.000 2.347 84 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 84 D C 0.099 176.415 176.300 0.027 0.000 0.985 84 D CA 0.426 54.443 54.000 0.028 0.000 0.879 84 D CB 0.208 41.019 40.800 0.018 0.000 0.919 84 D HN 0.289 nan 8.370 nan 0.000 0.526 85 Q N 0.878 120.704 119.800 0.044 0.000 2.571 85 Q HA 0.207 4.546 4.340 -0.000 0.000 0.222 85 Q C 0.791 176.803 176.000 0.020 0.000 1.167 85 Q CA -0.282 55.542 55.803 0.036 0.000 0.966 85 Q CB 1.625 30.401 28.738 0.063 0.000 1.274 85 Q HN -0.039 nan 8.270 nan 0.000 0.552 86 V N 1.748 121.667 119.914 0.008 0.000 2.575 86 V HA -0.091 4.029 4.120 -0.000 0.000 0.242 86 V C 1.760 177.853 176.094 -0.003 0.000 1.045 86 V CA 1.356 63.649 62.300 -0.012 0.000 1.065 86 V CB 0.012 31.832 31.823 -0.005 0.000 0.717 86 V HN 0.574 nan 8.190 nan 0.000 0.467 87 R N 0.175 120.697 120.500 0.036 0.000 2.102 87 R HA 0.426 4.766 4.340 -0.000 0.000 0.208 87 R C 0.957 177.338 176.300 0.135 0.000 1.131 87 R CA 0.716 56.874 56.100 0.097 0.000 1.054 87 R CB 0.024 30.362 30.300 0.064 0.000 0.954 87 R HN 0.394 nan 8.270 nan 0.000 0.465 88 A N 0.996 123.847 122.820 0.052 0.000 2.301 88 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 88 A C 0.171 177.745 177.584 -0.018 0.000 1.185 88 A CA 0.298 52.319 52.037 -0.027 0.000 0.830 88 A CB 0.799 19.749 19.000 -0.083 0.000 1.112 88 A HN 0.453 nan 8.150 nan 0.000 0.508 89 G N 0.203 108.956 108.800 -0.078 0.000 2.278 89 G HA2 0.193 4.153 3.960 -0.000 0.000 0.265 89 G HA3 0.193 4.153 3.960 -0.000 0.000 0.265 89 G C -1.245 173.857 174.900 0.336 0.000 1.329 89 G CA -0.658 44.505 45.100 0.105 0.000 1.017 89 G HN 0.976 nan 8.290 nan 0.000 0.472 90 Y N 0.443 120.973 120.300 0.383 0.000 2.308 90 Y HA 0.661 5.210 4.550 -0.001 0.000 0.329 90 Y C -0.507 175.556 175.900 0.272 0.000 1.111 90 Y CA -0.178 58.162 58.100 0.400 0.000 1.179 90 Y CB 1.094 39.701 38.460 0.246 0.000 1.201 90 Y HN 0.426 nan 8.280 nan 0.000 0.483 91 Y N 6.049 126.201 120.300 -0.247 0.000 2.478 91 Y HA 0.340 4.890 4.550 -0.000 0.000 0.329 91 Y C -0.814 174.803 175.900 -0.470 0.000 0.967 91 Y CA -1.379 56.580 58.100 -0.235 0.000 1.255 91 Y CB 0.237 38.640 38.460 -0.094 0.000 1.103 91 Y HN 0.419 nan 8.280 nan 0.000 0.497 92 L N 2.428 123.143 121.223 -0.845 0.000 2.418 92 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 92 L C 0.817 177.457 176.870 -0.383 0.000 1.143 92 L CA -0.022 54.483 54.840 -0.558 0.000 0.809 92 L CB 0.785 42.353 42.059 -0.819 0.000 1.124 92 L HN 0.666 nan 8.230 nan 0.000 0.456 93 S N 2.109 117.695 115.700 -0.190 0.000 2.624 93 S HA 0.628 5.098 4.470 -0.000 0.000 0.263 93 S C -0.167 174.382 174.600 -0.085 0.000 1.287 93 S CA -0.600 57.534 58.200 -0.109 0.000 0.990 93 S CB 0.573 63.713 63.200 -0.101 0.000 0.950 93 S HN 0.398 nan 8.310 nan 0.000 0.561 94 I N 1.374 121.929 120.570 -0.026 0.000 2.537 94 I HA 0.322 4.492 4.170 -0.000 0.000 0.276 94 I C -2.741 173.365 176.117 -0.017 0.000 1.063 94 I CA -2.330 58.974 61.300 0.007 0.000 1.144 94 I CB 1.452 39.491 38.000 0.065 0.000 1.252 94 I HN 0.380 nan 8.210 nan 0.000 0.480 95 P HA 0.036 nan 4.420 nan 0.000 0.262 95 P C 1.061 178.340 177.300 -0.036 0.000 1.182 95 P CA 0.989 64.058 63.100 -0.052 0.000 0.761 95 P CB 0.659 32.330 31.700 -0.048 0.000 0.795 96 G N 2.490 111.256 108.800 -0.057 0.000 2.217 96 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 96 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 96 G C 0.980 175.866 174.900 -0.023 0.000 0.990 96 G CA 0.263 45.340 45.100 -0.038 0.000 0.627 96 G HN 0.519 nan 8.290 nan 0.000 0.522 97 K N -0.751 119.640 120.400 -0.015 0.000 2.631 97 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 97 K C 0.608 177.224 176.600 0.027 0.000 1.481 97 K CA 0.634 56.927 56.287 0.010 0.000 1.087 97 K CB 1.004 33.520 32.500 0.026 0.000 1.502 97 K HN 0.381 nan 8.250 nan 0.000 0.560 98 K N 0.725 121.138 120.400 0.020 0.000 2.578 98 K HA 0.498 4.817 4.320 -0.000 0.000 0.250 98 K C -0.049 176.549 176.600 -0.003 0.000 0.955 98 K CA -0.084 56.228 56.287 0.042 0.000 0.825 98 K CB 1.810 34.353 32.500 0.072 0.000 1.151 98 K HN -0.044 nan 8.250 nan 0.000 0.432 99 A N 4.043 126.871 122.820 0.013 0.000 1.911 99 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 99 A C 0.582 178.132 177.584 -0.057 0.000 1.189 99 A CA 0.355 52.361 52.037 -0.052 0.000 0.639 99 A CB 0.076 19.059 19.000 -0.027 0.000 0.839 99 A HN 0.455 nan 8.150 nan 0.000 0.449 100 V N 1.717 121.593 119.914 -0.063 0.000 2.843 100 V HA 0.323 4.442 4.120 -0.000 0.000 0.305 100 V C -0.154 175.817 176.094 -0.206 0.000 1.065 100 V CA 0.216 62.362 62.300 -0.257 0.000 1.116 100 V CB 0.832 32.390 31.823 -0.441 0.000 0.968 100 V HN 0.719 nan 8.190 nan 0.000 0.487 101 E N 4.644 124.687 120.200 -0.263 0.000 2.408 101 E HA 0.805 5.155 4.350 -0.000 0.000 0.275 101 E C -1.298 175.115 176.600 -0.311 0.000 0.935 101 E CA -0.783 55.486 56.400 -0.218 0.000 0.775 101 E CB 2.299 31.945 29.700 -0.091 0.000 1.277 101 E HN 0.750 nan 8.360 nan 0.000 0.455 102 S N 0.578 116.029 115.700 -0.416 0.000 2.611 102 S HA 0.660 5.129 4.470 -0.000 0.000 0.268 102 S C -1.602 172.729 174.600 -0.448 0.000 1.156 102 S CA -1.012 56.993 58.200 -0.326 0.000 0.817 102 S CB 1.251 64.254 63.200 -0.329 0.000 1.122 102 S HN 0.580 nan 8.310 nan 0.000 0.466 103 F N 1.103 120.922 119.950 -0.218 0.000 2.507 103 F HA 0.716 5.243 4.527 -0.000 0.000 0.328 103 F C -0.543 175.283 175.800 0.044 0.000 1.136 103 F CA -0.833 57.146 58.000 -0.035 0.000 0.930 103 F CB 1.493 40.672 39.000 0.298 0.000 1.166 103 F HN 1.066 nan 8.300 nan 0.000 0.436 104 C N 7.988 126.977 119.300 -0.518 0.000 2.382 104 C HA 0.873 5.333 4.460 -0.000 0.000 0.327 104 C C -1.341 173.332 174.990 -0.528 0.000 1.250 104 C CA -0.376 58.404 59.018 -0.396 0.000 1.707 104 C CB -0.114 27.487 27.740 -0.232 0.000 2.272 104 C HN 0.836 nan 8.230 nan 0.000 0.506 105 Y N 4.038 124.088 120.300 -0.417 0.000 2.562 105 Y HA 0.813 5.363 4.550 -0.001 0.000 0.345 105 Y C -1.098 174.751 175.900 -0.085 0.000 1.045 105 Y CA -1.488 56.389 58.100 -0.372 0.000 1.028 105 Y CB 0.416 38.596 38.460 -0.466 0.000 1.297 105 Y HN 0.613 nan 8.280 nan 0.000 0.463 106 L N 1.113 122.336 121.223 -0.001 0.000 2.491 106 L HA 0.444 4.784 4.340 -0.000 0.000 0.264 106 L C 0.159 176.797 176.870 -0.387 0.000 1.053 106 L CA -1.548 53.255 54.840 -0.060 0.000 0.858 106 L CB 0.585 42.658 42.059 0.023 0.000 1.519 106 L HN 0.732 nan 8.230 nan 0.000 0.508 107 N N 1.327 119.610 118.700 -0.694 0.000 2.315 107 N HA -0.048 4.691 4.740 -0.000 0.000 0.270 107 N C -1.955 173.087 175.510 -0.780 0.000 1.329 107 N CA -0.735 51.624 53.050 -1.151 0.000 0.860 107 N CB 0.993 38.650 38.487 -1.384 0.000 1.095 107 N HN 0.244 nan 8.380 nan 0.000 0.487 108 P HA -0.054 nan 4.420 nan 0.000 0.223 108 P C 0.431 177.729 177.300 -0.004 0.000 1.144 108 P CA 0.898 63.900 63.100 -0.164 0.000 0.783 108 P CB 0.286 31.941 31.700 -0.076 0.000 0.771 109 N N -1.387 117.307 118.700 -0.010 0.000 2.515 109 N HA -0.010 4.729 4.740 -0.000 0.000 0.185 109 N C -0.053 175.615 175.510 0.264 0.000 1.109 109 N CA 0.459 53.596 53.050 0.145 0.000 0.903 109 N CB -0.309 38.296 38.487 0.197 0.000 0.969 109 N HN 0.109 nan 8.380 nan 0.000 0.450 110 F N 2.030 121.971 119.950 -0.015 0.000 2.651 110 F HA 0.133 4.660 4.527 0.001 0.000 0.347 110 F C 1.298 177.109 175.800 0.019 0.000 1.284 110 F CA -1.010 56.924 58.000 -0.111 0.000 1.175 110 F CB -1.287 37.630 39.000 -0.139 0.000 1.542 110 F HN -0.217 nan 8.300 nan 0.000 0.661 111 T N -0.630 114.082 114.554 0.263 0.000 2.927 111 T HA 0.370 4.720 4.350 -0.000 0.000 0.281 111 T C -1.801 172.994 174.700 0.158 0.000 0.998 111 T CA -2.151 60.063 62.100 0.190 0.000 1.019 111 T CB 1.967 70.934 68.868 0.165 0.000 1.061 111 T HN 0.012 nan 8.240 nan 0.000 0.518 112 P HA -0.085 nan 4.420 nan 0.000 0.219 112 P C 0.926 178.272 177.300 0.077 0.000 1.146 112 P CA 1.060 64.210 63.100 0.082 0.000 0.808 112 P CB -0.069 31.670 31.700 0.066 0.000 0.779 113 D N -3.348 117.104 120.400 0.086 0.000 2.340 113 D HA -0.108 4.532 4.640 -0.000 0.000 0.220 113 D C 0.724 177.072 176.300 0.080 0.000 1.039 113 D CA 0.154 54.191 54.000 0.062 0.000 0.866 113 D CB -1.276 39.550 40.800 0.042 0.000 0.913 113 D HN 0.217 nan 8.370 nan 0.000 0.523 114 H N 1.438 120.525 119.070 0.028 0.000 2.815 114 H HA 0.058 4.613 4.556 -0.001 0.000 0.350 114 H C -1.574 173.729 175.328 -0.040 0.000 1.080 114 H CA -1.046 55.016 56.048 0.024 0.000 1.433 114 H CB 1.671 31.482 29.762 0.082 0.000 1.432 114 H HN -0.159 nan 8.280 nan 0.000 0.592 115 P HA -0.109 nan 4.420 nan 0.000 0.218 115 P C 1.445 178.714 177.300 -0.051 0.000 1.149 115 P CA 0.964 64.010 63.100 -0.091 0.000 0.817 115 P CB 0.362 31.971 31.700 -0.153 0.000 0.785 116 R N -0.582 119.917 120.500 -0.002 0.000 2.120 116 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 116 R C 2.105 178.202 176.300 -0.339 0.000 1.123 116 R CA 0.983 56.876 56.100 -0.344 0.000 0.975 116 R CB -1.307 28.491 30.300 -0.836 0.000 0.866 116 R HN 0.270 nan 8.270 nan 0.000 0.446 117 I N 1.206 121.681 120.570 -0.158 0.000 2.286 117 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 117 I C 2.315 178.389 176.117 -0.073 0.000 1.104 117 I CA 1.005 62.233 61.300 -0.120 0.000 1.397 117 I CB -0.990 36.989 38.000 -0.036 0.000 1.072 117 I HN 0.115 nan 8.210 nan 0.000 0.417 118 Q N 0.809 120.585 119.800 -0.040 0.000 2.135 118 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 118 Q C 2.201 178.164 176.000 -0.062 0.000 0.981 118 Q CA 1.835 57.615 55.803 -0.038 0.000 0.856 118 Q CB -0.344 28.379 28.738 -0.026 0.000 0.902 118 Q HN 0.528 nan 8.270 nan 0.000 0.425 119 A N 0.597 123.358 122.820 -0.098 0.000 2.238 119 A HA -0.032 4.288 4.320 -0.000 0.000 0.208 119 A C 0.444 177.958 177.584 -0.116 0.000 1.177 119 A CA 0.208 52.182 52.037 -0.105 0.000 0.804 119 A CB -0.132 18.791 19.000 -0.129 0.000 0.823 119 A HN 0.377 nan 8.150 nan 0.000 0.482 120 K N 0.447 120.773 120.400 -0.123 0.000 3.077 120 K HA -0.127 4.192 4.320 -0.000 0.000 0.264 120 K C -0.580 175.935 176.600 -0.141 0.000 1.008 120 K CA 0.801 57.023 56.287 -0.109 0.000 0.740 120 K CB -2.472 29.991 32.500 -0.061 0.000 1.273 120 K HN 0.487 nan 8.250 nan 0.000 0.477 121 T N 2.139 116.538 114.554 -0.257 0.000 2.888 121 T HA 0.146 4.496 4.350 -0.000 0.000 0.301 121 T C -2.068 172.531 174.700 -0.167 0.000 1.001 121 T CA -0.927 60.974 62.100 -0.331 0.000 1.147 121 T CB 0.590 69.033 68.868 -0.708 0.000 0.931 121 T HN 0.007 nan 8.240 nan 0.000 0.541 122 P HA 0.012 nan 4.420 nan 0.000 0.264 122 P C 0.987 178.340 177.300 0.088 0.000 1.179 122 P CA 0.853 63.969 63.100 0.028 0.000 0.763 122 P CB 0.236 32.002 31.700 0.109 0.000 0.806 123 T N -1.617 112.966 114.554 0.048 0.000 6.424 123 T HA -0.247 4.103 4.350 -0.000 0.000 0.279 123 T C 0.087 174.712 174.700 -0.126 0.000 2.176 123 T CA 0.908 63.004 62.100 -0.006 0.000 3.628 123 T CB -2.862 66.023 68.868 0.028 0.000 1.165 123 T HN 0.579 nan 8.240 nan 0.000 1.080 124 H N 2.094 121.067 119.070 -0.162 0.000 2.467 124 H HA 0.839 5.394 4.556 -0.001 0.000 0.326 124 H C 0.277 175.492 175.328 -0.187 0.000 1.094 124 H CA -0.281 55.565 56.048 -0.337 0.000 1.253 124 H CB 1.103 30.433 29.762 -0.720 0.000 1.439 124 H HN 0.623 nan 8.280 nan 0.000 0.479 125 E N 1.189 121.425 120.200 0.061 0.000 2.390 125 E HA 0.363 4.713 4.350 -0.000 0.000 0.277 125 E C -1.032 175.653 176.600 0.141 0.000 0.939 125 E CA -1.052 55.390 56.400 0.071 0.000 0.769 125 E CB 2.756 32.489 29.700 0.057 0.000 1.251 125 E HN 0.195 nan 8.360 nan 0.000 0.450 126 V N 2.762 122.732 119.914 0.093 0.000 2.488 126 V HA 0.098 4.217 4.120 -0.000 0.000 0.277 126 V C 0.221 176.352 176.094 0.063 0.000 1.046 126 V CA -0.763 61.605 62.300 0.114 0.000 0.986 126 V CB 0.457 32.339 31.823 0.097 0.000 0.989 126 V HN 0.566 nan 8.190 nan 0.000 0.475 127 N N 2.776 121.509 118.700 0.056 0.000 2.395 127 N HA 0.177 4.916 4.740 -0.000 0.000 0.246 127 N C -0.217 175.188 175.510 -0.176 0.000 1.246 127 N CA -0.034 52.940 53.050 -0.126 0.000 0.879 127 N CB 1.295 39.682 38.487 -0.167 0.000 1.098 127 N HN 0.651 nan 8.380 nan 0.000 0.444 128 V N -1.178 118.535 119.914 -0.336 0.000 2.581 128 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 128 V C -0.921 174.993 176.094 -0.299 0.000 1.041 128 V CA -0.908 61.296 62.300 -0.159 0.000 0.907 128 V CB 1.092 32.905 31.823 -0.016 0.000 0.994 128 V HN 0.576 nan 8.190 nan 0.000 0.442 129 W N 2.615 124.054 121.300 0.232 0.000 2.936 129 W HA 0.734 5.395 4.660 0.001 0.000 0.338 129 W C -2.245 174.359 176.519 0.142 0.000 1.121 129 W CA -1.631 55.842 57.345 0.213 0.000 1.209 129 W CB 1.679 31.215 29.460 0.128 0.000 1.420 129 W HN 0.522 nan 8.180 nan 0.000 0.516 130 P HA -0.023 nan 4.420 nan 0.000 0.274 130 P C -0.359 177.093 177.300 0.253 0.000 1.260 130 P CA -0.114 63.103 63.100 0.196 0.000 0.793 130 P CB 0.738 32.407 31.700 -0.050 0.000 1.048 131 D N 0.412 120.949 120.400 0.229 0.000 2.487 131 D HA -0.095 4.544 4.640 -0.000 0.000 0.243 131 D C 1.019 177.448 176.300 0.215 0.000 1.154 131 D CA 0.114 54.233 54.000 0.199 0.000 0.876 131 D CB 0.878 41.775 40.800 0.161 0.000 1.161 131 D HN 0.316 nan 8.370 nan 0.000 0.478 132 E N 2.295 122.586 120.200 0.153 0.000 2.118 132 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 132 E C 1.835 178.498 176.600 0.104 0.000 0.992 132 E CA 2.333 58.810 56.400 0.128 0.000 0.804 132 E CB -0.226 29.515 29.700 0.069 0.000 0.741 132 E HN 0.658 nan 8.360 nan 0.000 0.458 133 T N -1.922 112.678 114.554 0.076 0.000 2.915 133 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 133 T C 1.689 176.397 174.700 0.013 0.000 1.071 133 T CA 1.052 63.175 62.100 0.040 0.000 1.132 133 T CB -0.145 68.740 68.868 0.028 0.000 0.878 133 T HN 0.100 nan 8.240 nan 0.000 0.479 134 K N 0.164 120.583 120.400 0.031 0.000 2.305 134 K HA 0.052 4.372 4.320 -0.000 0.000 0.199 134 K C 0.474 176.852 176.600 -0.371 0.000 1.047 134 K CA 0.609 56.828 56.287 -0.113 0.000 0.976 134 K CB 0.176 32.654 32.500 -0.038 0.000 0.765 134 K HN 0.546 nan 8.250 nan 0.000 0.474 135 H N 0.621 119.722 119.070 0.052 0.000 2.439 135 H HA 0.203 4.759 4.556 -0.001 0.000 0.230 135 H C -2.635 172.758 175.328 0.109 0.000 1.420 135 H CA -2.025 54.069 56.048 0.077 0.000 1.305 135 H CB 0.690 30.511 29.762 0.099 0.000 1.667 135 H HN 0.010 nan 8.280 nan 0.000 0.515 136 P HA 0.012 nan 4.420 nan 0.000 0.264 136 P C 1.278 178.644 177.300 0.111 0.000 1.193 136 P CA 1.214 64.368 63.100 0.091 0.000 0.763 136 P CB 0.884 32.608 31.700 0.040 0.000 0.810 137 G N 2.737 111.591 108.800 0.090 0.000 2.225 137 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.254 137 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.254 137 G C 0.666 175.630 174.900 0.106 0.000 0.988 137 G CA 0.284 45.430 45.100 0.077 0.000 0.625 137 G HN 0.489 nan 8.290 nan 0.000 0.527 138 F N 1.395 121.353 119.950 0.014 0.000 2.084 138 F HA 0.047 4.573 4.527 -0.002 0.000 0.296 138 F C 2.677 178.395 175.800 -0.137 0.000 1.111 138 F CA 2.620 60.620 58.000 0.001 0.000 1.224 138 F CB -0.433 38.573 39.000 0.009 0.000 0.991 138 F HN 0.336 nan 8.300 nan 0.000 0.471 139 Q N 0.155 119.673 119.800 -0.469 0.000 2.061 139 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 139 Q C 1.827 177.330 176.000 -0.828 0.000 0.984 139 Q CA 2.268 57.415 55.803 -1.094 0.000 0.846 139 Q CB -0.318 27.781 28.738 -1.064 0.000 0.902 139 Q HN 0.413 nan 8.270 nan 0.000 0.421 140 D N -0.241 119.902 120.400 -0.430 0.000 2.117 140 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 140 D C 1.596 177.766 176.300 -0.216 0.000 0.982 140 D CA 0.915 54.750 54.000 -0.276 0.000 0.828 140 D CB -0.430 40.291 40.800 -0.132 0.000 0.967 140 D HN 0.286 nan 8.370 nan 0.000 0.464 141 F N 1.942 121.742 119.950 -0.251 0.000 2.095 141 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 141 F C 2.216 177.902 175.800 -0.189 0.000 1.104 141 F CA 1.900 59.800 58.000 -0.167 0.000 1.232 141 F CB -0.300 38.627 39.000 -0.122 0.000 0.987 141 F HN -0.058 nan 8.300 nan 0.000 0.475 142 A N -0.140 122.369 122.820 -0.518 0.000 1.930 142 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 142 A C 2.112 179.549 177.584 -0.245 0.000 1.175 142 A CA 1.694 53.451 52.037 -0.467 0.000 0.627 142 A CB -0.827 17.681 19.000 -0.821 0.000 0.815 142 A HN 0.585 nan 8.150 nan 0.000 0.443 143 E N -0.989 118.989 120.200 -0.370 0.000 2.072 143 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 143 E C 2.225 178.752 176.600 -0.122 0.000 0.985 143 E CA 1.343 57.622 56.400 -0.201 0.000 0.801 143 E CB -0.115 29.455 29.700 -0.216 0.000 0.750 143 E HN 0.661 nan 8.360 nan 0.000 0.452 144 Q N 0.209 119.926 119.800 -0.139 0.000 2.119 144 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 144 Q C 1.797 177.720 176.000 -0.128 0.000 0.972 144 Q CA 1.319 57.093 55.803 -0.048 0.000 0.847 144 Q CB -0.396 28.285 28.738 -0.094 0.000 0.903 144 Q HN 0.394 nan 8.270 nan 0.000 0.433 145 Y N -0.441 119.611 120.300 -0.413 0.000 2.224 145 Y HA -0.262 4.287 4.550 -0.001 0.000 0.289 145 Y C 1.897 177.662 175.900 -0.226 0.000 1.146 145 Y CA 1.832 59.717 58.100 -0.359 0.000 1.182 145 Y CB -0.664 37.513 38.460 -0.472 0.000 0.983 145 Y HN 0.301 nan 8.280 nan 0.000 0.524 146 Y N -0.824 119.208 120.300 -0.446 0.000 2.128 146 Y HA -0.317 4.232 4.550 -0.001 0.000 0.284 146 Y C 1.792 177.253 175.900 -0.731 0.000 1.154 146 Y CA 2.197 59.890 58.100 -0.679 0.000 1.149 146 Y CB -0.811 37.250 38.460 -0.664 0.000 0.976 146 Y HN 0.223 nan 8.280 nan 0.000 0.505 147 W N 0.068 121.349 121.300 -0.032 0.000 2.436 147 W HA -0.094 4.565 4.660 -0.002 0.000 0.284 147 W C 2.012 178.462 176.519 -0.114 0.000 1.225 147 W CA 0.477 57.788 57.345 -0.056 0.000 1.271 147 W CB -0.166 29.252 29.460 -0.070 0.000 1.114 147 W HN 0.008 nan 8.180 nan 0.000 0.559 148 D N -0.046 120.322 120.400 -0.053 0.000 2.097 148 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 148 D C 2.249 178.400 176.300 -0.249 0.000 0.984 148 D CA 1.243 55.186 54.000 -0.095 0.000 0.826 148 D CB -0.809 39.935 40.800 -0.094 0.000 0.973 148 D HN 0.003 nan 8.370 nan 0.000 0.460 149 V N 0.117 119.629 119.914 -0.670 0.000 2.719 149 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 149 V C 1.912 177.590 176.094 -0.693 0.000 1.065 149 V CA 0.847 62.627 62.300 -0.867 0.000 1.086 149 V CB -0.398 30.591 31.823 -1.390 0.000 0.700 149 V HN 0.049 nan 8.190 nan 0.000 0.467 150 F N 1.834 121.371 119.950 -0.688 0.000 2.095 150 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 150 F C 2.159 178.036 175.800 0.128 0.000 1.104 150 F CA 2.123 60.060 58.000 -0.104 0.000 1.232 150 F CB -0.928 38.088 39.000 0.028 0.000 0.987 150 F HN 0.206 nan 8.300 nan 0.000 0.475 151 G N 0.457 109.455 108.800 0.331 0.000 2.440 151 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.218 151 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.218 151 G C 1.581 176.612 174.900 0.218 0.000 1.154 151 G CA 0.994 46.279 45.100 0.308 0.000 0.767 151 G HN 0.448 nan 8.290 nan 0.000 0.552 152 L N 1.170 122.477 121.223 0.140 0.000 2.046 152 L HA 0.010 4.349 4.340 -0.000 0.000 0.208 152 L C 2.811 179.641 176.870 -0.066 0.000 1.077 152 L CA 2.500 57.397 54.840 0.095 0.000 0.747 152 L CB -0.759 41.280 42.059 -0.033 0.000 0.896 152 L HN 0.159 nan 8.230 nan 0.000 0.432 153 S N -0.725 114.922 115.700 -0.087 0.000 2.382 153 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 153 S C 1.966 176.470 174.600 -0.160 0.000 1.027 153 S CA 1.323 59.449 58.200 -0.124 0.000 0.991 153 S CB -0.344 62.815 63.200 -0.069 0.000 0.823 153 S HN 0.591 nan 8.310 nan 0.000 0.469 154 S N 1.814 117.478 115.700 -0.061 0.000 2.368 154 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 154 S C 2.294 176.871 174.600 -0.040 0.000 1.030 154 S CA 1.021 59.226 58.200 0.007 0.000 0.999 154 S CB -0.544 62.709 63.200 0.090 0.000 0.844 154 S HN 0.618 nan 8.310 nan 0.000 0.459 155 A N 1.627 124.356 122.820 -0.152 0.000 1.877 155 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 155 A C 2.133 179.619 177.584 -0.164 0.000 1.186 155 A CA 1.253 53.104 52.037 -0.310 0.000 0.620 155 A CB -0.847 17.601 19.000 -0.921 0.000 0.822 155 A HN 0.449 nan 8.150 nan 0.000 0.443 156 L N -0.618 120.547 121.223 -0.097 0.000 2.042 156 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 156 L C 2.521 179.508 176.870 0.195 0.000 1.076 156 L CA 1.138 56.014 54.840 0.061 0.000 0.749 156 L CB -0.584 41.546 42.059 0.119 0.000 0.893 156 L HN 0.377 nan 8.230 nan 0.000 0.432 157 L N -0.504 120.790 121.223 0.118 0.000 2.141 157 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 157 L C 2.593 179.654 176.870 0.319 0.000 1.094 157 L CA 1.186 56.156 54.840 0.217 0.000 0.763 157 L CB -0.434 41.667 42.059 0.070 0.000 0.908 157 L HN 0.240 nan 8.230 nan 0.000 0.437 158 K N 0.041 120.552 120.400 0.186 0.000 2.057 158 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 158 K C 2.173 178.864 176.600 0.151 0.000 1.049 158 K CA 1.315 57.696 56.287 0.157 0.000 0.931 158 K CB -0.466 32.072 32.500 0.064 0.000 0.714 158 K HN 0.382 nan 8.250 nan 0.000 0.440 159 G N 0.304 109.162 108.800 0.098 0.000 2.418 159 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 159 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 159 G C 1.208 176.156 174.900 0.080 0.000 1.158 159 G CA 0.772 45.886 45.100 0.024 0.000 0.771 159 G HN 0.219 nan 8.290 nan 0.000 0.545 160 Y N 1.299 121.718 120.300 0.199 0.000 2.224 160 Y HA 0.025 4.575 4.550 -0.001 0.000 0.289 160 Y C 3.149 179.332 175.900 0.472 0.000 1.146 160 Y CA 0.947 59.247 58.100 0.333 0.000 1.182 160 Y CB -0.310 38.319 38.460 0.281 0.000 0.983 160 Y HN 0.270 nan 8.280 nan 0.000 0.524 161 A N 0.115 123.312 122.820 0.627 0.000 1.877 161 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 161 A C 2.246 179.905 177.584 0.124 0.000 1.186 161 A CA 1.667 53.897 52.037 0.321 0.000 0.620 161 A CB -1.125 18.009 19.000 0.223 0.000 0.822 161 A HN 0.459 nan 8.150 nan 0.000 0.443 162 L N -0.743 120.551 121.223 0.119 0.000 2.042 162 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 162 L C 3.101 180.012 176.870 0.067 0.000 1.076 162 L CA 1.143 56.014 54.840 0.052 0.000 0.749 162 L CB -0.623 41.460 42.059 0.039 0.000 0.893 162 L HN 0.456 nan 8.230 nan 0.000 0.432 163 A N -0.064 122.834 122.820 0.130 0.000 1.978 163 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 163 A C 2.099 179.817 177.584 0.224 0.000 1.170 163 A CA 1.453 53.599 52.037 0.182 0.000 0.636 163 A CB -0.614 18.534 19.000 0.248 0.000 0.810 163 A HN 0.424 nan 8.150 nan 0.000 0.448 164 L N -1.265 120.074 121.223 0.193 0.000 2.591 164 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 164 L C 1.542 178.365 176.870 -0.078 0.000 1.133 164 L CA 0.507 55.399 54.840 0.087 0.000 0.880 164 L CB -0.052 42.099 42.059 0.154 0.000 1.033 164 L HN 0.573 nan 8.230 nan 0.000 0.450 165 G N -0.415 108.335 108.800 -0.084 0.000 2.136 165 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.242 165 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.242 165 G C 0.248 175.009 174.900 -0.231 0.000 0.989 165 G CA -0.109 44.909 45.100 -0.138 0.000 0.682 165 G HN 0.159 nan 8.290 nan 0.000 0.522 166 K N 0.487 120.712 120.400 -0.292 0.000 2.210 166 K HA 0.564 4.884 4.320 -0.000 0.000 0.236 166 K C 0.678 177.176 176.600 -0.170 0.000 1.016 166 K CA -0.505 55.552 56.287 -0.383 0.000 0.913 166 K CB 0.874 32.867 32.500 -0.845 0.000 1.141 166 K HN 0.556 nan 8.250 nan 0.000 0.462 167 E N -0.001 120.142 120.200 -0.095 0.000 2.390 167 E HA -0.029 4.320 4.350 -0.000 0.000 0.261 167 E C 0.684 177.307 176.600 0.038 0.000 1.076 167 E CA 0.117 56.510 56.400 -0.011 0.000 0.905 167 E CB 0.435 30.143 29.700 0.013 0.000 0.984 167 E HN 0.585 nan 8.360 nan 0.000 0.427 168 E N 2.405 122.634 120.200 0.048 0.000 2.338 168 E HA -0.220 4.129 4.350 -0.000 0.000 0.197 168 E C 0.315 176.988 176.600 0.120 0.000 1.007 168 E CA 0.829 57.279 56.400 0.084 0.000 0.849 168 E CB -0.201 29.538 29.700 0.066 0.000 0.774 168 E HN 0.469 nan 8.360 nan 0.000 0.506 169 N N 0.131 118.893 118.700 0.102 0.000 2.314 169 N HA 0.012 4.752 4.740 -0.000 0.000 0.200 169 N C 0.645 176.223 175.510 0.113 0.000 1.135 169 N CA -0.014 53.100 53.050 0.107 0.000 0.835 169 N CB -0.159 38.364 38.487 0.062 0.000 0.989 169 N HN 0.219 nan 8.380 nan 0.000 0.478 170 F N 0.756 120.668 119.950 -0.063 0.000 2.120 170 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 170 F C 1.259 176.993 175.800 -0.110 0.000 1.095 170 F CA 1.684 59.577 58.000 -0.179 0.000 1.249 170 F CB 0.004 38.758 39.000 -0.410 0.000 0.995 170 F HN -0.098 nan 8.300 nan 0.000 0.480 171 F N -0.371 119.743 119.950 0.273 0.000 2.274 171 F HA 0.258 4.785 4.527 -0.001 0.000 0.288 171 F C 2.487 178.393 175.800 0.177 0.000 1.069 171 F CA 0.715 58.835 58.000 0.200 0.000 1.343 171 F CB -1.539 37.577 39.000 0.194 0.000 1.089 171 F HN -0.059 nan 8.300 nan 0.000 0.517 172 A N 1.289 124.308 122.820 0.332 0.000 2.024 172 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 172 A C 2.251 179.959 177.584 0.207 0.000 1.164 172 A CA 1.811 54.008 52.037 0.267 0.000 0.643 172 A CB -0.959 18.167 19.000 0.211 0.000 0.806 172 A HN 0.502 nan 8.150 nan 0.000 0.451 173 R N -1.470 119.079 120.500 0.080 0.000 2.285 173 R HA -0.070 4.269 4.340 -0.000 0.000 0.213 173 R C 0.932 177.128 176.300 -0.175 0.000 1.068 173 R CA 1.454 57.509 56.100 -0.075 0.000 1.004 173 R CB -0.555 29.625 30.300 -0.199 0.000 0.873 173 R HN 0.635 nan 8.270 nan 0.000 0.467 174 H N -0.676 118.473 119.070 0.131 0.000 2.551 174 H HA 0.091 4.646 4.556 -0.001 0.000 0.271 174 H C -0.654 174.811 175.328 0.228 0.000 0.984 174 H CA -0.025 56.107 56.048 0.140 0.000 1.164 174 H CB 0.294 30.116 29.762 0.099 0.000 1.437 174 H HN 0.100 nan 8.280 nan 0.000 0.550 175 F N 2.796 122.839 119.950 0.154 0.000 2.359 175 F HA 0.329 4.855 4.527 -0.001 0.000 0.370 175 F C -0.630 175.362 175.800 0.320 0.000 1.077 175 F CA -0.967 57.120 58.000 0.146 0.000 1.136 175 F CB 0.278 39.274 39.000 -0.006 0.000 1.387 175 F HN -0.328 nan 8.300 nan 0.000 0.468 176 K N 6.231 126.742 120.400 0.185 0.000 2.371 176 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 176 K C -2.211 174.462 176.600 0.123 0.000 0.934 176 K CA -2.040 54.368 56.287 0.202 0.000 0.798 176 K CB 1.956 34.547 32.500 0.151 0.000 1.204 176 K HN 0.134 nan 8.250 nan 0.000 0.427 177 P HA -0.141 nan 4.420 nan 0.000 0.218 177 P C 0.286 177.617 177.300 0.051 0.000 1.148 177 P CA 1.271 64.250 63.100 -0.201 0.000 0.822 177 P CB 0.405 31.788 31.700 -0.527 0.000 0.784 178 D N -1.157 119.292 120.400 0.081 0.000 2.317 178 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 178 D C 0.767 177.312 176.300 0.409 0.000 0.966 178 D CA 1.154 55.274 54.000 0.201 0.000 0.876 178 D CB -0.189 40.690 40.800 0.131 0.000 0.927 178 D HN 0.382 nan 8.370 nan 0.000 0.519 179 D N -2.324 118.292 120.400 0.359 0.000 2.516 179 D HA -0.023 4.616 4.640 -0.000 0.000 0.241 179 D C 0.430 177.001 176.300 0.452 0.000 1.246 179 D CA -0.230 54.081 54.000 0.518 0.000 0.808 179 D CB -0.599 40.458 40.800 0.429 0.000 1.147 179 D HN -0.193 nan 8.370 nan 0.000 0.527 180 T N 0.715 115.440 114.554 0.285 0.000 2.940 180 T HA 0.127 4.477 4.350 -0.000 0.000 0.309 180 T C 1.019 175.863 174.700 0.241 0.000 1.056 180 T CA -0.104 62.149 62.100 0.255 0.000 1.137 180 T CB 0.371 69.377 68.868 0.231 0.000 0.976 180 T HN 0.175 nan 8.240 nan 0.000 0.547 181 L N 3.739 125.094 121.223 0.220 0.000 2.627 181 L HA 0.314 4.654 4.340 -0.000 0.000 0.232 181 L C 1.605 178.542 176.870 0.111 0.000 1.150 181 L CA -0.480 54.475 54.840 0.192 0.000 0.917 181 L CB -0.723 41.432 42.059 0.160 0.000 1.104 181 L HN 0.724 nan 8.230 nan 0.000 0.445 182 A N 0.439 123.311 122.820 0.087 0.000 2.520 182 A HA 0.348 4.668 4.320 -0.000 0.000 0.235 182 A C 0.542 178.110 177.584 -0.027 0.000 1.065 182 A CA 0.223 52.194 52.037 -0.109 0.000 0.764 182 A CB 0.174 18.983 19.000 -0.318 0.000 1.002 182 A HN 0.351 nan 8.150 nan 0.000 0.502 183 S N 0.385 116.005 115.700 -0.133 0.000 2.570 183 S HA 0.696 5.165 4.470 -0.000 0.000 0.286 183 S C -0.772 173.809 174.600 -0.031 0.000 1.099 183 S CA -0.741 57.462 58.200 0.005 0.000 0.913 183 S CB 1.503 64.739 63.200 0.060 0.000 1.085 183 S HN 0.816 nan 8.310 nan 0.000 0.480 184 V N 1.921 121.754 119.914 -0.134 0.000 2.483 184 V HA 0.625 4.744 4.120 -0.000 0.000 0.295 184 V C -0.602 175.392 176.094 -0.167 0.000 1.035 184 V CA -0.593 61.602 62.300 -0.173 0.000 0.896 184 V CB 1.534 33.059 31.823 -0.496 0.000 0.986 184 V HN 0.841 nan 8.190 nan 0.000 0.447 185 V N 5.830 125.733 119.914 -0.019 0.000 2.531 185 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 185 V C -0.354 175.813 176.094 0.122 0.000 1.034 185 V CA -0.551 61.756 62.300 0.011 0.000 0.865 185 V CB 1.830 33.650 31.823 -0.005 0.000 0.995 185 V HN 0.642 nan 8.190 nan 0.000 0.424 186 L N 6.178 127.545 121.223 0.239 0.000 2.287 186 L HA 0.552 4.892 4.340 -0.000 0.000 0.280 186 L C -0.529 176.575 176.870 0.389 0.000 1.055 186 L CA -0.083 54.971 54.840 0.357 0.000 0.863 186 L CB 0.548 42.877 42.059 0.449 0.000 1.245 186 L HN 0.500 nan 8.230 nan 0.000 0.432 187 I N 3.286 124.006 120.570 0.249 0.000 2.359 187 I HA 0.370 4.539 4.170 -0.000 0.000 0.294 187 I C 0.334 176.457 176.117 0.009 0.000 0.987 187 I CA -0.426 60.899 61.300 0.042 0.000 1.225 187 I CB 1.553 39.520 38.000 -0.055 0.000 1.366 187 I HN 0.550 nan 8.210 nan 0.000 0.466 188 R N 5.908 126.213 120.500 -0.324 0.000 2.229 188 R HA 0.362 4.701 4.340 -0.000 0.000 0.332 188 R C -1.753 174.391 176.300 -0.260 0.000 0.989 188 R CA -0.502 55.366 56.100 -0.386 0.000 0.842 188 R CB 0.697 30.547 30.300 -0.750 0.000 1.119 188 R HN 0.471 nan 8.270 nan 0.000 0.456 189 Y N 6.425 126.708 120.300 -0.029 0.000 2.369 189 Y HA 0.337 4.887 4.550 -0.001 0.000 0.337 189 Y C -1.847 174.087 175.900 0.056 0.000 0.961 189 Y CA -2.126 55.994 58.100 0.034 0.000 1.186 189 Y CB 1.584 40.080 38.460 0.060 0.000 1.139 189 Y HN 0.516 nan 8.280 nan 0.000 0.494 190 P HA 0.070 nan 4.420 nan 0.000 0.281 190 P C -1.236 176.212 177.300 0.247 0.000 1.264 190 P CA -0.502 62.687 63.100 0.148 0.000 0.824 190 P CB 1.421 33.143 31.700 0.035 0.000 1.092 191 Y N 2.150 122.516 120.300 0.110 0.000 2.335 191 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 191 Y C -0.803 175.162 175.900 0.108 0.000 1.094 191 Y CA 0.207 58.387 58.100 0.132 0.000 1.253 191 Y CB 0.139 38.644 38.460 0.076 0.000 1.203 191 Y HN 0.154 nan 8.280 nan 0.000 0.508 192 L N 6.127 127.069 121.223 -0.468 0.000 2.431 192 L HA 0.371 4.711 4.340 -0.000 0.000 0.266 192 L C -1.473 175.102 176.870 -0.491 0.000 0.978 192 L CA -0.927 53.654 54.840 -0.432 0.000 0.822 192 L CB 2.125 43.929 42.059 -0.424 0.000 1.310 192 L HN 0.549 nan 8.230 nan 0.000 0.409 193 D N 3.927 124.131 120.400 -0.326 0.000 2.358 193 D HA 0.408 5.048 4.640 -0.000 0.000 0.253 193 D C -2.159 174.114 176.300 -0.046 0.000 1.288 193 D CA -0.922 52.988 54.000 -0.150 0.000 0.950 193 D CB 1.425 42.196 40.800 -0.048 0.000 1.197 193 D HN 0.294 nan 8.370 nan 0.000 0.550 194 P HA 0.248 nan 4.420 nan 0.000 0.276 194 P C -1.061 176.252 177.300 0.021 0.000 1.244 194 P CA -0.485 62.624 63.100 0.015 0.000 0.801 194 P CB 0.805 32.517 31.700 0.021 0.000 1.006 195 Y N 2.972 123.264 120.300 -0.013 0.000 2.313 195 Y HA 0.276 4.826 4.550 -0.001 0.000 0.332 195 Y C -1.884 174.000 175.900 -0.028 0.000 1.071 195 Y CA -2.355 55.756 58.100 0.019 0.000 1.169 195 Y CB 0.748 39.316 38.460 0.181 0.000 1.192 195 Y HN 0.275 nan 8.280 nan 0.000 0.487 196 P HA 0.029 nan 4.420 nan 0.000 0.271 196 P C 0.088 177.431 177.300 0.071 0.000 1.233 196 P CA 0.108 63.222 63.100 0.022 0.000 0.764 196 P CB 1.187 32.858 31.700 -0.048 0.000 0.825 197 E N 2.910 123.107 120.200 -0.005 0.000 2.160 197 E HA -0.174 4.175 4.350 -0.000 0.000 0.195 197 E C 1.812 178.382 176.600 -0.050 0.000 0.991 197 E CA 1.529 57.885 56.400 -0.073 0.000 0.810 197 E CB -0.334 29.316 29.700 -0.084 0.000 0.742 197 E HN 0.599 nan 8.360 nan 0.000 0.466 198 A N 0.821 123.632 122.820 -0.015 0.000 2.121 198 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 198 A C 2.125 179.723 177.584 0.023 0.000 1.154 198 A CA 1.299 53.334 52.037 -0.003 0.000 0.679 198 A CB -0.118 18.883 19.000 0.002 0.000 0.795 198 A HN 0.196 nan 8.150 nan 0.000 0.458 199 A N -0.759 122.094 122.820 0.056 0.000 2.307 199 A HA 0.490 4.810 4.320 -0.000 0.000 0.218 199 A C 0.509 178.185 177.584 0.154 0.000 1.228 199 A CA -0.075 52.041 52.037 0.132 0.000 0.857 199 A CB -0.254 18.848 19.000 0.169 0.000 0.897 199 A HN 0.397 nan 8.150 nan 0.000 0.495 200 I N 0.538 121.108 120.570 0.001 0.000 2.378 200 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 200 I C -0.370 175.697 176.117 -0.084 0.000 0.992 200 I CA -0.546 60.666 61.300 -0.148 0.000 1.154 200 I CB 1.858 39.553 38.000 -0.509 0.000 1.315 200 I HN 0.039 nan 8.210 nan 0.000 0.448 201 K N 3.545 123.930 120.400 -0.026 0.000 2.123 201 K HA 0.652 4.972 4.320 -0.000 0.000 0.248 201 K C -0.645 175.937 176.600 -0.029 0.000 0.969 201 K CA -0.639 55.639 56.287 -0.015 0.000 0.882 201 K CB 1.699 34.206 32.500 0.011 0.000 1.080 201 K HN 0.419 nan 8.250 nan 0.000 0.441 202 T N 1.149 115.687 114.554 -0.026 0.000 2.809 202 T HA 0.458 4.808 4.350 -0.000 0.000 0.284 202 T C -0.573 174.121 174.700 -0.011 0.000 0.992 202 T CA -0.734 61.351 62.100 -0.026 0.000 0.957 202 T CB 1.482 70.328 68.868 -0.036 0.000 0.942 202 T HN 0.672 nan 8.240 nan 0.000 0.439 203 A N 2.195 125.006 122.820 -0.015 0.000 2.346 203 A HA 0.695 5.015 4.320 -0.000 0.000 0.252 203 A C 1.769 179.348 177.584 -0.007 0.000 1.089 203 A CA 0.058 52.087 52.037 -0.013 0.000 0.797 203 A CB -0.185 18.772 19.000 -0.072 0.000 1.047 203 A HN 1.039 nan 8.150 nan 0.000 0.494 204 A N 0.445 123.269 122.820 0.007 0.000 1.978 204 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 204 A C 1.442 179.026 177.584 -0.001 0.000 1.170 204 A CA 2.194 54.236 52.037 0.009 0.000 0.636 204 A CB -0.642 18.368 19.000 0.018 0.000 0.810 204 A HN 0.930 nan 8.150 nan 0.000 0.448 205 D N -2.585 117.809 120.400 -0.011 0.000 2.349 205 D HA 0.283 4.923 4.640 -0.000 0.000 0.224 205 D C 1.165 177.460 176.300 -0.009 0.000 1.029 205 D CA 1.133 55.130 54.000 -0.006 0.000 0.879 205 D CB -0.328 40.471 40.800 -0.001 0.000 0.906 205 D HN 0.767 nan 8.370 nan 0.000 0.528 206 G N -0.661 108.131 108.800 -0.015 0.000 2.232 206 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 206 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 206 G C 0.450 175.343 174.900 -0.011 0.000 0.996 206 G CA 0.111 45.205 45.100 -0.011 0.000 0.626 206 G HN 0.444 nan 8.290 nan 0.000 0.509 207 T N 2.799 117.340 114.554 -0.022 0.000 2.888 207 T HA 0.394 4.743 4.350 -0.000 0.000 0.301 207 T C 0.514 175.216 174.700 0.004 0.000 1.001 207 T CA 0.339 62.432 62.100 -0.012 0.000 1.147 207 T CB 1.004 69.841 68.868 -0.051 0.000 0.931 207 T HN 0.364 nan 8.240 nan 0.000 0.541 208 K N 3.331 123.761 120.400 0.049 0.000 2.339 208 K HA 0.377 4.697 4.320 -0.000 0.000 0.286 208 K C -0.311 176.367 176.600 0.130 0.000 1.050 208 K CA -0.174 56.152 56.287 0.066 0.000 0.956 208 K CB 0.486 33.051 32.500 0.109 0.000 0.990 208 K HN 0.453 nan 8.250 nan 0.000 0.475 209 L N 1.226 122.510 121.223 0.101 0.000 2.333 209 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 209 L C 0.806 177.794 176.870 0.197 0.000 1.010 209 L CA -0.555 54.367 54.840 0.137 0.000 0.818 209 L CB 2.092 44.199 42.059 0.080 0.000 1.306 209 L HN 0.617 nan 8.230 nan 0.000 0.430 210 S N 0.701 116.550 115.700 0.249 0.000 2.483 210 S HA 0.234 4.703 4.470 -0.000 0.000 0.221 210 S C -0.397 174.445 174.600 0.403 0.000 1.030 210 S CA 0.308 58.715 58.200 0.344 0.000 0.925 210 S CB 0.299 63.737 63.200 0.398 0.000 0.795 210 S HN 0.418 nan 8.310 nan 0.000 0.511 211 F N 1.822 121.860 119.950 0.146 0.000 2.588 211 F HA 0.427 4.954 4.527 0.000 0.000 0.314 211 F C -0.487 175.369 175.800 0.092 0.000 1.134 211 F CA -1.005 57.060 58.000 0.108 0.000 0.961 211 F CB 1.174 40.251 39.000 0.127 0.000 1.239 211 F HN -0.216 nan 8.300 nan 0.000 0.448 212 E N 3.877 123.861 120.200 -0.360 0.000 2.376 212 E HA 0.042 4.392 4.350 -0.000 0.000 0.254 212 E C -0.446 176.063 176.600 -0.152 0.000 1.213 212 E CA -0.290 55.968 56.400 -0.236 0.000 0.945 212 E CB 0.541 30.037 29.700 -0.340 0.000 1.057 212 E HN 0.678 nan 8.360 nan 0.000 0.479 213 W N 2.886 124.162 121.300 -0.041 0.000 2.231 213 W HA 0.107 4.767 4.660 -0.001 0.000 0.341 213 W C -0.208 176.338 176.519 0.044 0.000 1.298 213 W CA 0.012 57.380 57.345 0.039 0.000 1.266 213 W CB -0.210 29.311 29.460 0.101 0.000 1.172 213 W HN 0.475 nan 8.180 nan 0.000 0.568 214 H N -0.444 118.646 119.070 0.033 0.000 3.003 214 H HA 0.416 4.972 4.556 -0.001 0.000 0.327 214 H C -1.683 173.667 175.328 0.035 0.000 1.353 214 H CA -0.959 55.026 56.048 -0.105 0.000 1.142 214 H CB 0.825 30.470 29.762 -0.195 0.000 1.864 214 H HN 0.559 nan 8.280 nan 0.000 0.529 215 E N 0.782 121.055 120.200 0.121 0.000 2.214 215 E HA 0.208 4.558 4.350 -0.000 0.000 0.274 215 E C -0.843 175.923 176.600 0.277 0.000 0.977 215 E CA -0.925 55.565 56.400 0.150 0.000 0.827 215 E CB 1.405 31.214 29.700 0.182 0.000 1.130 215 E HN 0.369 nan 8.360 nan 0.000 0.394 216 D N 1.016 121.630 120.400 0.357 0.000 2.372 216 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 216 D C -0.600 175.833 176.300 0.221 0.000 1.121 216 D CA -0.138 54.081 54.000 0.365 0.000 0.898 216 D CB 1.206 42.249 40.800 0.404 0.000 1.202 216 D HN 0.005 nan 8.370 nan 0.000 0.428 217 V N 2.544 122.507 119.914 0.082 0.000 2.322 217 V HA 0.408 4.527 4.120 -0.000 0.000 0.258 217 V C 0.186 176.337 176.094 0.095 0.000 1.074 217 V CA -0.001 62.310 62.300 0.019 0.000 0.909 217 V CB -0.497 31.193 31.823 -0.221 0.000 1.090 217 V HN 0.713 nan 8.190 nan 0.000 0.486 218 S N 3.544 119.444 115.700 0.334 0.000 2.645 218 S HA 0.424 4.894 4.470 -0.000 0.000 0.268 218 S C -0.282 174.470 174.600 0.253 0.000 1.110 218 S CA -0.589 57.795 58.200 0.307 0.000 0.823 218 S CB 1.616 64.962 63.200 0.243 0.000 1.091 218 S HN 0.291 nan 8.310 nan 0.000 0.466 219 L N 1.194 122.496 121.223 0.131 0.000 2.071 219 L HA 0.557 4.896 4.340 -0.000 0.000 0.201 219 L C 0.580 177.327 176.870 -0.204 0.000 1.076 219 L CA 1.716 56.537 54.840 -0.031 0.000 0.755 219 L CB -0.497 41.460 42.059 -0.171 0.000 0.915 219 L HN 0.855 nan 8.230 nan 0.000 0.445 220 I N -4.275 116.137 120.570 -0.263 0.000 2.934 220 I HA 0.510 4.680 4.170 -0.000 0.000 0.306 220 I C -0.942 175.086 176.117 -0.148 0.000 1.110 220 I CA -0.590 60.546 61.300 -0.273 0.000 1.019 220 I CB 2.081 39.828 38.000 -0.421 0.000 1.227 220 I HN -0.210 nan 8.210 nan 0.000 0.434 221 T N 3.238 117.723 114.554 -0.114 0.000 2.807 221 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 221 T C -0.571 174.062 174.700 -0.112 0.000 0.993 221 T CA -0.470 61.579 62.100 -0.084 0.000 0.970 221 T CB 1.863 70.749 68.868 0.031 0.000 0.950 221 T HN 0.431 nan 8.240 nan 0.000 0.441 222 V N 4.610 124.477 119.914 -0.077 0.000 2.305 222 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 222 V C -0.730 175.464 176.094 0.167 0.000 1.020 222 V CA -0.735 61.575 62.300 0.017 0.000 0.811 222 V CB 0.971 32.786 31.823 -0.014 0.000 1.031 222 V HN 0.664 nan 8.190 nan 0.000 0.439 223 L N 5.436 126.789 121.223 0.217 0.000 2.333 223 L HA 0.621 4.960 4.340 -0.000 0.000 0.280 223 L C -0.981 176.007 176.870 0.198 0.000 1.004 223 L CA -0.455 54.498 54.840 0.189 0.000 0.820 223 L CB 1.539 43.630 42.059 0.053 0.000 1.247 223 L HN 0.599 nan 8.230 nan 0.000 0.416 224 Y N 4.580 124.892 120.300 0.021 0.000 2.320 224 Y HA 0.613 5.164 4.550 0.001 0.000 0.334 224 Y C -0.675 175.206 175.900 -0.032 0.000 1.055 224 Y CA -0.080 57.909 58.100 -0.184 0.000 1.143 224 Y CB 0.911 39.212 38.460 -0.264 0.000 1.193 224 Y HN 0.686 nan 8.280 nan 0.000 0.477 225 Q N 3.216 122.486 119.800 -0.884 0.000 2.456 225 Q HA 0.431 4.771 4.340 -0.000 0.000 0.283 225 Q C -0.679 174.795 176.000 -0.876 0.000 1.084 225 Q CA -1.242 54.169 55.803 -0.655 0.000 0.801 225 Q CB 2.264 30.851 28.738 -0.252 0.000 1.434 225 Q HN 0.713 nan 8.270 nan 0.000 0.419 226 S N 1.252 116.709 115.700 -0.404 0.000 2.580 226 S HA -0.019 4.451 4.470 -0.000 0.000 0.261 226 S C 0.508 175.006 174.600 -0.169 0.000 1.366 226 S CA -0.310 57.772 58.200 -0.197 0.000 0.996 226 S CB 0.100 63.276 63.200 -0.041 0.000 0.902 226 S HN 0.590 nan 8.310 nan 0.000 0.566 227 N N 1.100 119.742 118.700 -0.098 0.000 3.091 227 N HA 0.177 4.917 4.740 -0.000 0.000 0.301 227 N C -1.384 174.082 175.510 -0.073 0.000 1.325 227 N CA -0.082 52.917 53.050 -0.086 0.000 1.143 227 N CB -0.577 37.875 38.487 -0.058 0.000 1.450 227 N HN 0.275 nan 8.380 nan 0.000 0.542 228 V N 1.318 121.182 119.914 -0.082 0.000 2.407 228 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 228 V C 0.178 176.215 176.094 -0.094 0.000 1.018 228 V CA -1.042 61.207 62.300 -0.085 0.000 0.842 228 V CB 1.514 33.285 31.823 -0.086 0.000 0.996 228 V HN 0.259 nan 8.190 nan 0.000 0.426 229 Q N 3.938 123.688 119.800 -0.085 0.000 2.300 229 Q HA 0.072 4.412 4.340 -0.000 0.000 0.280 229 Q C 0.483 176.425 176.000 -0.098 0.000 1.033 229 Q CA 1.043 56.799 55.803 -0.077 0.000 0.903 229 Q CB 0.816 29.517 28.738 -0.061 0.000 1.195 229 Q HN 1.083 nan 8.270 nan 0.000 0.386 230 N N 2.363 121.009 118.700 -0.091 0.000 1.921 230 N HA 0.083 4.823 4.740 -0.000 0.000 0.237 230 N C -0.525 174.949 175.510 -0.059 0.000 1.352 230 N CA -0.212 52.778 53.050 -0.100 0.000 0.805 230 N CB -0.080 38.312 38.487 -0.159 0.000 1.159 230 N HN 0.315 nan 8.380 nan 0.000 0.473 231 L N 1.456 122.646 121.223 -0.055 0.000 2.395 231 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 231 L C -0.228 176.620 176.870 -0.037 0.000 1.133 231 L CA -0.259 54.561 54.840 -0.032 0.000 0.812 231 L CB 1.253 43.252 42.059 -0.099 0.000 1.125 231 L HN 0.282 nan 8.230 nan 0.000 0.452 232 Q N 1.735 121.560 119.800 0.042 0.000 2.372 232 Q HA 0.564 4.904 4.340 -0.000 0.000 0.273 232 Q C -1.359 174.753 176.000 0.186 0.000 1.078 232 Q CA -0.642 55.221 55.803 0.099 0.000 0.806 232 Q CB 3.505 32.341 28.738 0.165 0.000 1.332 232 Q HN 0.420 nan 8.270 nan 0.000 0.435 233 V N 1.378 121.357 119.914 0.109 0.000 2.555 233 V HA 0.317 4.437 4.120 -0.000 0.000 0.302 233 V C -0.804 175.277 176.094 -0.023 0.000 1.038 233 V CA -0.490 61.882 62.300 0.120 0.000 0.887 233 V CB 1.857 33.711 31.823 0.051 0.000 0.991 233 V HN 0.828 nan 8.190 nan 0.000 0.434 234 E N 3.812 123.858 120.200 -0.257 0.000 2.290 234 E HA 0.451 4.801 4.350 -0.000 0.000 0.277 234 E C -0.139 176.304 176.600 -0.261 0.000 1.035 234 E CA 0.011 56.023 56.400 -0.646 0.000 0.873 234 E CB 0.872 30.052 29.700 -0.867 0.000 1.029 234 E HN 0.976 nan 8.360 nan 0.000 0.419 235 T N 0.215 114.631 114.554 -0.229 0.000 2.773 235 T HA 0.553 4.903 4.350 -0.000 0.000 0.278 235 T C 0.960 175.589 174.700 -0.119 0.000 1.011 235 T CA -0.178 61.852 62.100 -0.116 0.000 1.014 235 T CB 1.207 70.040 68.868 -0.059 0.000 1.293 235 T HN 0.306 nan 8.240 nan 0.000 0.554 236 A N 0.107 122.882 122.820 -0.074 0.000 2.019 236 A HA 0.317 4.636 4.320 -0.000 0.000 0.219 236 A C 2.381 179.932 177.584 -0.056 0.000 1.164 236 A CA 1.628 53.627 52.037 -0.064 0.000 0.644 236 A CB -1.457 17.518 19.000 -0.043 0.000 0.805 236 A HN 1.322 nan 8.150 nan 0.000 0.449 237 A N -1.379 121.412 122.820 -0.047 0.000 2.239 237 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 237 A C 1.491 179.056 177.584 -0.032 0.000 1.171 237 A CA 1.427 53.445 52.037 -0.031 0.000 0.768 237 A CB -1.116 17.873 19.000 -0.018 0.000 0.790 237 A HN 2.097 nan 8.150 nan 0.000 0.478 238 G N -2.186 106.575 108.800 -0.065 0.000 2.582 238 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.222 238 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.222 238 G C -0.514 174.331 174.900 -0.092 0.000 1.311 238 G CA -0.459 44.605 45.100 -0.059 0.000 0.915 238 G HN 0.344 nan 8.290 nan 0.000 0.528 239 Y N 1.685 121.980 120.300 -0.009 0.000 2.442 239 Y HA 0.488 5.038 4.550 -0.001 0.000 0.330 239 Y C 1.361 177.260 175.900 -0.003 0.000 1.129 239 Y CA 0.576 58.677 58.100 0.001 0.000 1.365 239 Y CB 0.925 39.390 38.460 0.009 0.000 1.233 239 Y HN 0.522 nan 8.280 nan 0.000 0.529 240 Q N 2.114 121.983 119.800 0.114 0.000 2.377 240 Q HA 0.267 4.606 4.340 -0.000 0.000 0.271 240 Q C -1.369 174.655 176.000 0.039 0.000 1.077 240 Q CA -1.245 54.592 55.803 0.057 0.000 0.820 240 Q CB 1.938 30.685 28.738 0.016 0.000 1.347 240 Q HN 0.550 nan 8.270 nan 0.000 0.444 241 D N 1.900 122.311 120.400 0.018 0.000 2.351 241 D HA 0.221 4.860 4.640 -0.000 0.000 0.251 241 D C -0.419 175.857 176.300 -0.041 0.000 1.137 241 D CA 0.166 54.160 54.000 -0.009 0.000 0.879 241 D CB 0.816 41.612 40.800 -0.006 0.000 1.181 241 D HN 0.338 nan 8.370 nan 0.000 0.448 242 I N 3.158 123.674 120.570 -0.090 0.000 2.325 242 I HA 0.017 4.187 4.170 -0.000 0.000 0.291 242 I C 0.964 177.061 176.117 -0.034 0.000 1.019 242 I CA -0.628 60.600 61.300 -0.120 0.000 1.302 242 I CB 0.744 38.562 38.000 -0.303 0.000 1.401 242 I HN 0.023 nan 8.210 nan 0.000 0.485 243 E N 4.678 124.897 120.200 0.032 0.000 2.398 243 E HA 0.271 4.621 4.350 -0.000 0.000 0.263 243 E C -0.012 176.641 176.600 0.089 0.000 1.046 243 E CA -0.181 56.245 56.400 0.043 0.000 0.908 243 E CB 1.110 30.833 29.700 0.038 0.000 0.963 243 E HN 0.644 nan 8.360 nan 0.000 0.431 244 A N 2.221 125.047 122.820 0.010 0.000 2.351 244 A HA 0.249 4.568 4.320 -0.000 0.000 0.257 244 A C -0.093 177.417 177.584 -0.125 0.000 1.087 244 A CA -0.200 51.833 52.037 -0.007 0.000 0.798 244 A CB 0.452 19.416 19.000 -0.060 0.000 1.033 244 A HN 0.482 nan 8.150 nan 0.000 0.488 245 D N 0.858 121.121 120.400 -0.228 0.000 2.319 245 D HA 0.142 4.781 4.640 -0.000 0.000 0.237 245 D C -0.696 175.451 176.300 -0.255 0.000 1.353 245 D CA -0.353 53.403 54.000 -0.407 0.000 0.992 245 D CB 0.871 41.090 40.800 -0.968 0.000 1.368 245 D HN 0.504 nan 8.370 nan 0.000 0.564 246 D N 1.492 121.799 120.400 -0.154 0.000 2.323 246 D HA -0.068 4.572 4.640 -0.000 0.000 0.239 246 D C 1.209 177.572 176.300 0.105 0.000 1.129 246 D CA 0.192 54.142 54.000 -0.084 0.000 0.865 246 D CB -0.083 40.690 40.800 -0.045 0.000 0.913 246 D HN 0.310 nan 8.370 nan 0.000 0.517 247 T N -4.485 110.086 114.554 0.028 0.000 3.001 247 T HA 0.340 4.690 4.350 -0.000 0.000 0.251 247 T C 1.049 175.891 174.700 0.237 0.000 1.040 247 T CA 0.048 62.219 62.100 0.119 0.000 0.985 247 T CB 0.417 69.319 68.868 0.057 0.000 1.011 247 T HN 0.117 nan 8.240 nan 0.000 0.509 248 G N -0.381 108.501 108.800 0.135 0.000 2.552 248 G HA2 0.592 4.552 3.960 -0.000 0.000 0.324 248 G HA3 0.592 4.552 3.960 -0.000 0.000 0.324 248 G C -1.730 173.260 174.900 0.150 0.000 1.217 248 G CA -1.030 44.234 45.100 0.274 0.000 0.989 248 G HN 0.301 nan 8.290 nan 0.000 0.490 249 Y N -0.406 120.039 120.300 0.242 0.000 2.331 249 Y HA 0.382 4.931 4.550 -0.002 0.000 0.338 249 Y C 0.228 176.181 175.900 0.088 0.000 0.976 249 Y CA -0.535 57.635 58.100 0.117 0.000 1.137 249 Y CB 1.959 40.389 38.460 -0.050 0.000 1.172 249 Y HN 0.368 nan 8.280 nan 0.000 0.478 250 L N 5.779 127.037 121.223 0.059 0.000 2.319 250 L HA 0.378 4.718 4.340 -0.000 0.000 0.280 250 L C -1.053 175.680 176.870 -0.227 0.000 1.099 250 L CA 0.038 54.680 54.840 -0.330 0.000 0.828 250 L CB -0.114 41.731 42.059 -0.356 0.000 1.150 250 L HN 0.373 nan 8.230 nan 0.000 0.442 251 I N 5.718 126.009 120.570 -0.464 0.000 2.509 251 I HA 0.516 4.685 4.170 -0.000 0.000 0.293 251 I C -0.482 175.313 176.117 -0.537 0.000 1.020 251 I CA -0.565 60.407 61.300 -0.546 0.000 1.088 251 I CB 1.563 38.958 38.000 -1.008 0.000 1.267 251 I HN 0.787 nan 8.210 nan 0.000 0.430 252 N N 3.747 122.192 118.700 -0.426 0.000 2.708 252 N HA 0.338 5.078 4.740 -0.000 0.000 0.257 252 N C -1.363 173.951 175.510 -0.325 0.000 1.373 252 N CA -0.417 52.300 53.050 -0.556 0.000 0.843 252 N CB 1.701 39.504 38.487 -1.139 0.000 1.503 252 N HN 0.421 nan 8.380 nan 0.000 0.504 253 C N 0.199 119.325 119.300 -0.290 0.000 2.539 253 C HA 0.744 5.204 4.460 -0.000 0.000 0.392 253 C C 1.439 176.365 174.990 -0.106 0.000 1.269 253 C CA 0.087 58.978 59.018 -0.211 0.000 2.250 253 C CB 0.256 27.910 27.740 -0.144 0.000 2.584 253 C HN 0.765 nan 8.230 nan 0.000 0.589 254 G N 0.672 109.450 108.800 -0.038 0.000 2.601 254 G HA2 0.454 4.414 3.960 -0.000 0.000 0.317 254 G HA3 0.454 4.414 3.960 -0.000 0.000 0.317 254 G C 0.765 175.726 174.900 0.102 0.000 1.246 254 G CA 0.222 45.376 45.100 0.090 0.000 1.012 254 G HN 0.839 nan 8.290 nan 0.000 0.494 255 S N -1.517 114.304 115.700 0.201 0.000 2.515 255 S HA -0.122 4.347 4.470 -0.000 0.000 0.231 255 S C 1.780 176.420 174.600 0.066 0.000 0.987 255 S CA 0.740 59.046 58.200 0.177 0.000 0.936 255 S CB -0.392 62.962 63.200 0.256 0.000 0.766 255 S HN 0.561 nan 8.310 nan 0.000 0.528 256 Y N 1.613 121.759 120.300 -0.258 0.000 2.242 256 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 256 Y C 2.387 178.185 175.900 -0.169 0.000 1.137 256 Y CA 1.584 59.368 58.100 -0.526 0.000 1.181 256 Y CB -0.346 37.600 38.460 -0.856 0.000 0.989 256 Y HN 0.327 nan 8.280 nan 0.000 0.527 257 M N 0.124 119.695 119.600 -0.048 0.000 2.117 257 M HA -0.104 4.375 4.480 -0.000 0.000 0.262 257 M C 2.236 178.489 176.300 -0.078 0.000 1.065 257 M CA 2.040 57.290 55.300 -0.083 0.000 1.114 257 M CB -0.695 31.833 32.600 -0.121 0.000 1.361 257 M HN 0.238 nan 8.290 nan 0.000 0.408 258 A N -0.943 121.854 122.820 -0.039 0.000 1.877 258 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 258 A C 2.329 179.871 177.584 -0.071 0.000 1.186 258 A CA 2.063 54.087 52.037 -0.022 0.000 0.620 258 A CB -1.436 17.579 19.000 0.025 0.000 0.822 258 A HN 0.779 nan 8.150 nan 0.000 0.443 259 H N -0.061 118.882 119.070 -0.212 0.000 2.293 259 H HA -0.075 4.480 4.556 -0.001 0.000 0.300 259 H C 1.969 177.111 175.328 -0.310 0.000 1.082 259 H CA 1.901 57.792 56.048 -0.262 0.000 1.308 259 H CB -0.194 29.350 29.762 -0.363 0.000 1.375 259 H HN 0.413 nan 8.280 nan 0.000 0.495 260 L N 0.538 121.506 121.223 -0.425 0.000 2.079 260 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 260 L C 2.421 178.916 176.870 -0.625 0.000 1.081 260 L CA 1.857 56.449 54.840 -0.413 0.000 0.752 260 L CB -0.378 41.601 42.059 -0.133 0.000 0.896 260 L HN 0.454 nan 8.230 nan 0.000 0.433 261 T N -4.911 109.321 114.554 -0.536 0.000 3.105 261 T HA 0.087 4.436 4.350 -0.000 0.000 0.253 261 T C 0.835 175.308 174.700 -0.377 0.000 1.047 261 T CA -0.034 61.680 62.100 -0.644 0.000 0.944 261 T CB -0.192 68.450 68.868 -0.376 0.000 1.016 261 T HN 0.277 nan 8.240 nan 0.000 0.544 262 N N 2.704 121.209 118.700 -0.325 0.000 2.727 262 N HA -0.271 4.468 4.740 -0.000 0.000 0.249 262 N C 0.201 175.661 175.510 -0.085 0.000 1.048 262 N CA 1.022 53.955 53.050 -0.195 0.000 0.714 262 N CB -2.367 36.012 38.487 -0.179 0.000 0.959 262 N HN 0.822 nan 8.380 nan 0.000 0.544 263 N N -2.630 116.031 118.700 -0.065 0.000 2.753 263 N HA -0.359 4.381 4.740 -0.000 0.000 0.251 263 N C 0.551 176.097 175.510 0.060 0.000 1.097 263 N CA 0.905 53.956 53.050 0.002 0.000 0.786 263 N CB -0.965 37.524 38.487 0.005 0.000 1.137 263 N HN 0.544 nan 8.380 nan 0.000 0.566 264 Y N 0.677 120.920 120.300 -0.095 0.000 2.145 264 Y HA -0.092 4.457 4.550 -0.000 0.000 0.286 264 Y C 0.211 176.192 175.900 0.134 0.000 1.145 264 Y CA 1.628 59.697 58.100 -0.051 0.000 1.148 264 Y CB 0.062 38.409 38.460 -0.188 0.000 0.981 264 Y HN 0.123 nan 8.280 nan 0.000 0.507 265 Y N 2.896 123.166 120.300 -0.050 0.000 2.595 265 Y HA 0.327 4.877 4.550 -0.000 0.000 0.336 265 Y C 0.165 176.025 175.900 -0.066 0.000 0.996 265 Y CA -1.767 56.276 58.100 -0.094 0.000 1.260 265 Y CB -0.125 38.334 38.460 -0.002 0.000 1.108 265 Y HN -0.042 nan 8.280 nan 0.000 0.509 266 K N 1.654 122.096 120.400 0.069 0.000 2.319 266 K HA 0.484 4.803 4.320 -0.000 0.000 0.265 266 K C 0.121 176.727 176.600 0.010 0.000 1.000 266 K CA -0.392 55.913 56.287 0.030 0.000 0.943 266 K CB 0.818 33.324 32.500 0.009 0.000 0.950 266 K HN 0.658 nan 8.250 nan 0.000 0.485 267 A N 4.774 127.610 122.820 0.027 0.000 2.376 267 A HA 0.235 4.555 4.320 -0.000 0.000 0.298 267 A C -2.101 175.509 177.584 0.044 0.000 1.271 267 A CA -1.471 50.582 52.037 0.027 0.000 0.926 267 A CB -0.355 18.693 19.000 0.080 0.000 1.141 267 A HN 0.391 nan 8.150 nan 0.000 0.539 268 P HA 0.152 nan 4.420 nan 0.000 0.268 268 P C -0.404 177.056 177.300 0.267 0.000 1.205 268 P CA 0.217 63.368 63.100 0.086 0.000 0.771 268 P CB 0.680 32.401 31.700 0.036 0.000 0.858 269 I N 5.002 125.696 120.570 0.207 0.000 2.441 269 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 269 I C 1.173 177.489 176.117 0.330 0.000 1.049 269 I CA 0.028 61.463 61.300 0.224 0.000 1.381 269 I CB 0.164 38.252 38.000 0.147 0.000 1.409 269 I HN 0.528 nan 8.210 nan 0.000 0.523 270 H N 6.262 125.429 119.070 0.162 0.000 2.990 270 H HA 0.777 5.333 4.556 -0.000 0.000 0.343 270 H C -1.327 174.136 175.328 0.225 0.000 1.270 270 H CA -1.295 54.883 56.048 0.216 0.000 1.118 270 H CB 1.650 31.543 29.762 0.218 0.000 1.861 270 H HN 0.663 nan 8.280 nan 0.000 0.544 271 R N 0.051 120.748 120.500 0.329 0.000 2.752 271 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 271 R C -1.950 174.509 176.300 0.264 0.000 1.026 271 R CA -1.067 55.208 56.100 0.291 0.000 0.901 271 R CB 1.651 32.057 30.300 0.177 0.000 1.243 271 R HN 0.260 nan 8.270 nan 0.000 0.463 272 V N 2.146 122.216 119.914 0.260 0.000 2.334 272 V HA 0.321 4.441 4.120 -0.000 0.000 0.281 272 V C -0.028 176.122 176.094 0.094 0.000 1.016 272 V CA -0.836 61.562 62.300 0.164 0.000 0.832 272 V CB 1.257 33.202 31.823 0.204 0.000 0.999 272 V HN 0.614 nan 8.190 nan 0.000 0.439 273 K N 3.056 123.475 120.400 0.030 0.000 2.258 273 K HA 0.120 4.440 4.320 -0.000 0.000 0.264 273 K C -0.317 176.298 176.600 0.024 0.000 1.007 273 K CA -0.400 55.906 56.287 0.032 0.000 0.941 273 K CB 1.038 33.533 32.500 -0.008 0.000 0.966 273 K HN 0.697 nan 8.250 nan 0.000 0.480 274 W N 3.542 124.790 121.300 -0.085 0.000 2.368 274 W HA 0.234 4.895 4.660 0.001 0.000 0.316 274 W C -1.174 175.253 176.519 -0.153 0.000 1.375 274 W CA -0.226 57.040 57.345 -0.131 0.000 1.261 274 W CB 0.424 29.787 29.460 -0.162 0.000 1.298 274 W HN 0.096 nan 8.180 nan 0.000 0.539 275 V N 7.294 126.679 119.914 -0.881 0.000 2.577 275 V HA 0.122 4.241 4.120 -0.000 0.000 0.303 275 V C -0.267 175.230 176.094 -0.995 0.000 1.042 275 V CA -1.182 60.556 62.300 -0.937 0.000 0.872 275 V CB 1.631 33.189 31.823 -0.442 0.000 0.998 275 V HN 0.514 nan 8.190 nan 0.000 0.423 276 N N 3.615 121.708 118.700 -1.012 0.000 2.807 276 N HA 0.588 5.328 4.740 -0.000 0.000 0.259 276 N C -0.436 175.099 175.510 0.043 0.000 1.149 276 N CA 0.227 53.054 53.050 -0.372 0.000 1.042 276 N CB 0.635 38.995 38.487 -0.212 0.000 1.367 276 N HN 0.979 nan 8.380 nan 0.000 0.516 277 A N 1.654 124.519 122.820 0.074 0.000 2.547 277 A HA 0.395 4.715 4.320 -0.000 0.000 0.297 277 A C -0.860 176.816 177.584 0.153 0.000 1.056 277 A CA -0.783 51.322 52.037 0.114 0.000 0.688 277 A CB 1.025 20.011 19.000 -0.024 0.000 1.282 277 A HN 0.400 nan 8.150 nan 0.000 0.400 278 E N 1.542 121.833 120.200 0.151 0.000 2.217 278 E HA 0.472 4.821 4.350 -0.000 0.000 0.279 278 E C 0.229 176.890 176.600 0.101 0.000 1.068 278 E CA 0.237 56.722 56.400 0.140 0.000 0.882 278 E CB 0.105 29.872 29.700 0.112 0.000 1.039 278 E HN 0.623 nan 8.360 nan 0.000 0.418 279 R N 2.363 122.941 120.500 0.130 0.000 2.795 279 R HA 0.501 4.841 4.340 -0.000 0.000 0.268 279 R C -0.909 175.498 176.300 0.178 0.000 1.041 279 R CA -1.057 55.114 56.100 0.117 0.000 0.927 279 R CB 1.083 31.416 30.300 0.056 0.000 1.235 279 R HN 0.371 nan 8.270 nan 0.000 0.463 280 Q N 0.419 120.323 119.800 0.172 0.000 2.365 280 Q HA 0.459 4.799 4.340 -0.000 0.000 0.269 280 Q C -1.346 174.772 176.000 0.196 0.000 1.061 280 Q CA -0.980 54.965 55.803 0.235 0.000 0.816 280 Q CB 2.609 31.527 28.738 0.301 0.000 1.325 280 Q HN 0.565 nan 8.270 nan 0.000 0.446 281 S N 2.730 118.576 115.700 0.244 0.000 2.707 281 S HA 0.516 4.986 4.470 -0.000 0.000 0.303 281 S C -1.179 173.538 174.600 0.195 0.000 1.132 281 S CA -0.555 57.761 58.200 0.193 0.000 1.046 281 S CB 0.303 63.654 63.200 0.252 0.000 1.004 281 S HN 0.550 nan 8.310 nan 0.000 0.483 282 L N 6.673 128.013 121.223 0.195 0.000 2.581 282 L HA 0.441 4.781 4.340 -0.000 0.000 0.241 282 L C -2.365 174.601 176.870 0.160 0.000 1.265 282 L CA -1.717 53.251 54.840 0.213 0.000 0.954 282 L CB 1.113 43.343 42.059 0.285 0.000 1.269 282 L HN 0.415 nan 8.230 nan 0.000 0.475 283 P HA 0.120 nan 4.420 nan 0.000 0.278 283 P C -1.047 176.106 177.300 -0.246 0.000 1.238 283 P CA -0.209 62.753 63.100 -0.230 0.000 0.794 283 P CB 1.344 32.665 31.700 -0.632 0.000 0.955 284 F N 3.284 122.982 119.950 -0.419 0.000 2.402 284 F HA 0.459 4.987 4.527 0.002 0.000 0.355 284 F C -1.102 174.419 175.800 -0.464 0.000 1.123 284 F CA -1.380 56.388 58.000 -0.386 0.000 1.021 284 F CB 0.426 39.262 39.000 -0.274 0.000 1.160 284 F HN 0.053 nan 8.300 nan 0.000 0.451 285 F N 6.028 125.696 119.950 -0.470 0.000 2.390 285 F HA 0.355 4.882 4.527 0.001 0.000 0.361 285 F C 0.004 175.399 175.800 -0.675 0.000 1.124 285 F CA -0.857 56.903 58.000 -0.399 0.000 1.149 285 F CB 0.896 39.776 39.000 -0.199 0.000 1.160 285 F HN 0.058 nan 8.300 nan 0.000 0.501 286 V N 5.276 124.940 119.914 -0.416 0.000 2.370 286 V HA 0.147 4.266 4.120 -0.000 0.000 0.257 286 V C -0.084 175.810 176.094 -0.334 0.000 1.064 286 V CA -0.350 61.636 62.300 -0.522 0.000 0.975 286 V CB -0.473 31.003 31.823 -0.579 0.000 1.067 286 V HN 0.604 nan 8.190 nan 0.000 0.485 287 N N 4.614 123.155 118.700 -0.264 0.000 2.370 287 N HA 0.618 5.358 4.740 -0.000 0.000 0.303 287 N C -0.158 175.075 175.510 -0.463 0.000 1.103 287 N CA -0.613 52.196 53.050 -0.401 0.000 0.848 287 N CB 2.445 40.905 38.487 -0.044 0.000 1.235 287 N HN 0.353 nan 8.380 nan 0.000 0.496 288 L N -0.122 120.414 121.223 -1.145 0.000 2.855 288 L HA 0.529 4.868 4.340 -0.000 0.000 0.204 288 L C 1.557 178.347 176.870 -0.134 0.000 1.206 288 L CA -0.848 53.716 54.840 -0.459 0.000 0.942 288 L CB -0.065 41.673 42.059 -0.535 0.000 1.832 288 L HN 0.448 nan 8.230 nan 0.000 0.522 289 G N -2.132 106.717 108.800 0.081 0.000 2.504 289 G HA2 0.134 4.094 3.960 -0.000 0.000 0.288 289 G HA3 0.134 4.094 3.960 -0.000 0.000 0.288 289 G C -0.042 175.032 174.900 0.289 0.000 1.182 289 G CA -0.215 45.031 45.100 0.244 0.000 0.894 289 G HN 0.543 nan 8.290 nan 0.000 0.521 290 Y N -0.217 120.236 120.300 0.254 0.000 2.207 290 Y HA -0.125 4.425 4.550 -0.001 0.000 0.287 290 Y C 1.824 177.847 175.900 0.205 0.000 1.156 290 Y CA 2.251 60.502 58.100 0.252 0.000 1.182 290 Y CB 0.458 39.130 38.460 0.354 0.000 0.979 290 Y HN 0.400 nan 8.280 nan 0.000 0.521 291 D N -0.823 119.730 120.400 0.256 0.000 2.363 291 D HA 0.096 4.736 4.640 -0.000 0.000 0.214 291 D C 0.031 176.416 176.300 0.141 0.000 1.093 291 D CA 0.202 54.294 54.000 0.154 0.000 0.837 291 D CB 0.068 40.984 40.800 0.195 0.000 0.948 291 D HN 0.040 nan 8.370 nan 0.000 0.507 292 S N 0.301 116.099 115.700 0.162 0.000 2.525 292 S HA 0.215 4.684 4.470 -0.000 0.000 0.285 292 S C 0.247 174.895 174.600 0.079 0.000 1.283 292 S CA -0.264 58.018 58.200 0.137 0.000 1.072 292 S CB 1.488 64.754 63.200 0.110 0.000 0.867 292 S HN -0.090 nan 8.310 nan 0.000 0.492 293 V N 5.257 125.194 119.914 0.039 0.000 2.531 293 V HA 0.454 4.573 4.120 -0.000 0.000 0.301 293 V C -0.236 175.838 176.094 -0.033 0.000 1.034 293 V CA -0.569 61.773 62.300 0.069 0.000 0.865 293 V CB 1.404 33.278 31.823 0.085 0.000 0.995 293 V HN 0.767 nan 8.190 nan 0.000 0.424 294 I N 3.140 123.725 120.570 0.025 0.000 2.404 294 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 294 I C -0.437 175.732 176.117 0.087 0.000 0.992 294 I CA -0.702 60.586 61.300 -0.021 0.000 1.149 294 I CB 1.857 39.850 38.000 -0.011 0.000 1.315 294 I HN 0.501 nan 8.210 nan 0.000 0.446 295 D N 8.250 128.712 120.400 0.103 0.000 2.401 295 D HA 0.151 4.791 4.640 -0.000 0.000 0.254 295 D C -2.209 174.208 176.300 0.196 0.000 1.192 295 D CA -0.904 53.170 54.000 0.123 0.000 0.885 295 D CB 0.595 41.461 40.800 0.110 0.000 1.147 295 D HN 0.152 nan 8.370 nan 0.000 0.478 296 P HA 0.145 nan 4.420 nan 0.000 0.269 296 P C -0.578 176.786 177.300 0.106 0.000 1.209 296 P CA -0.077 63.000 63.100 -0.038 0.000 0.776 296 P CB 0.401 31.937 31.700 -0.273 0.000 0.876 297 F N -0.984 118.905 119.950 -0.102 0.000 2.726 297 F HA 0.767 5.293 4.527 -0.001 0.000 0.324 297 F C -1.328 174.390 175.800 -0.136 0.000 1.140 297 F CA -1.163 56.774 58.000 -0.106 0.000 0.964 297 F CB 1.307 40.246 39.000 -0.101 0.000 1.399 297 F HN 0.056 nan 8.300 nan 0.000 0.491 298 D N 0.665 121.057 120.400 -0.014 0.000 2.375 298 D HA 0.399 5.039 4.640 -0.000 0.000 0.241 298 D C -2.515 173.706 176.300 -0.132 0.000 1.361 298 D CA -2.069 51.835 54.000 -0.160 0.000 0.995 298 D CB 2.148 42.873 40.800 -0.126 0.000 1.312 298 D HN 0.204 nan 8.370 nan 0.000 0.576 299 P HA 0.094 nan 4.420 nan 0.000 0.239 299 P C 0.799 177.827 177.300 -0.454 0.000 1.184 299 P CA 0.509 63.370 63.100 -0.399 0.000 0.760 299 P CB 0.254 31.511 31.700 -0.739 0.000 0.884 300 R N -1.032 119.262 120.500 -0.343 0.000 2.290 300 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 300 R C 0.317 176.555 176.300 -0.103 0.000 0.913 300 R CA 0.236 56.226 56.100 -0.183 0.000 1.040 300 R CB 0.290 30.539 30.300 -0.086 0.000 0.992 300 R HN 0.187 nan 8.270 nan 0.000 0.500 301 E N 0.601 120.740 120.200 -0.101 0.000 2.175 301 E HA 0.148 4.498 4.350 -0.000 0.000 0.278 301 E C -1.943 174.621 176.600 -0.059 0.000 0.969 301 E CA -2.300 54.061 56.400 -0.064 0.000 0.796 301 E CB 1.555 31.224 29.700 -0.052 0.000 1.104 301 E HN -0.169 nan 8.360 nan 0.000 0.395 302 P HA -0.186 nan 4.420 nan 0.000 0.216 302 P C 0.707 177.981 177.300 -0.043 0.000 1.154 302 P CA 1.391 64.465 63.100 -0.043 0.000 0.865 302 P CB 0.284 31.965 31.700 -0.032 0.000 0.789 303 N N -1.891 116.788 118.700 -0.036 0.000 2.398 303 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 303 N C 1.210 176.700 175.510 -0.033 0.000 1.122 303 N CA 0.783 53.813 53.050 -0.033 0.000 0.866 303 N CB -0.968 37.505 38.487 -0.024 0.000 0.970 303 N HN 0.174 nan 8.380 nan 0.000 0.462 304 G N -0.272 108.508 108.800 -0.034 0.000 2.184 304 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 304 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 304 G C -0.179 174.733 174.900 0.020 0.000 0.975 304 G CA 0.338 45.431 45.100 -0.011 0.000 0.642 304 G HN 0.471 nan 8.290 nan 0.000 0.536 305 K N 0.705 121.104 120.400 -0.003 0.000 2.270 305 K HA 0.511 4.830 4.320 -0.000 0.000 0.276 305 K C 0.276 176.867 176.600 -0.015 0.000 1.023 305 K CA 0.514 56.801 56.287 0.000 0.000 0.955 305 K CB 1.365 33.860 32.500 -0.008 0.000 0.975 305 K HN 0.302 nan 8.250 nan 0.000 0.471 306 S N 1.274 116.962 115.700 -0.020 0.000 2.568 306 S HA 0.235 4.705 4.470 -0.000 0.000 0.293 306 S C -0.606 173.966 174.600 -0.048 0.000 1.089 306 S CA -0.862 57.306 58.200 -0.055 0.000 0.945 306 S CB 1.250 64.388 63.200 -0.103 0.000 1.077 306 S HN 0.482 nan 8.310 nan 0.000 0.485 307 D N 2.404 122.775 120.400 -0.048 0.000 2.561 307 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 307 D C 0.031 176.312 176.300 -0.032 0.000 1.198 307 D CA 0.056 54.038 54.000 -0.030 0.000 0.826 307 D CB 0.122 40.911 40.800 -0.019 0.000 0.992 307 D HN 0.373 nan 8.370 nan 0.000 0.490 308 R N 0.847 121.308 120.500 -0.064 0.000 2.486 308 R HA 0.253 4.593 4.340 -0.000 0.000 0.286 308 R C 0.352 176.644 176.300 -0.014 0.000 0.999 308 R CA -0.651 55.412 56.100 -0.061 0.000 0.993 308 R CB 1.590 31.742 30.300 -0.247 0.000 1.084 308 R HN -0.071 nan 8.270 nan 0.000 0.487 309 E N 2.744 122.989 120.200 0.074 0.000 2.313 309 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 309 E C -2.198 174.493 176.600 0.152 0.000 1.038 309 E CA -2.346 54.105 56.400 0.085 0.000 0.863 309 E CB 0.490 30.236 29.700 0.077 0.000 1.060 309 E HN 0.288 nan 8.360 nan 0.000 0.402 310 P HA 0.041 nan 4.420 nan 0.000 0.266 310 P C -0.581 176.807 177.300 0.146 0.000 1.195 310 P CA -0.162 63.022 63.100 0.141 0.000 0.768 310 P CB 0.338 32.093 31.700 0.092 0.000 0.838 311 L N 2.539 123.864 121.223 0.170 0.000 2.409 311 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 311 L C -0.155 176.819 176.870 0.172 0.000 0.980 311 L CA -0.508 54.395 54.840 0.105 0.000 0.826 311 L CB 1.647 43.681 42.059 -0.041 0.000 1.268 311 L HN 0.415 nan 8.230 nan 0.000 0.407 312 S N 3.203 118.957 115.700 0.089 0.000 2.562 312 S HA 0.068 4.538 4.470 -0.000 0.000 0.281 312 S C 1.024 175.621 174.600 -0.004 0.000 1.333 312 S CA 0.019 58.249 58.200 0.049 0.000 1.052 312 S CB 0.269 63.437 63.200 -0.053 0.000 0.884 312 S HN 0.693 nan 8.310 nan 0.000 0.506 313 Y N 3.323 123.539 120.300 -0.140 0.000 2.224 313 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 313 Y C 2.379 178.183 175.900 -0.160 0.000 1.146 313 Y CA 2.149 60.081 58.100 -0.280 0.000 1.182 313 Y CB -0.873 37.382 38.460 -0.341 0.000 0.983 313 Y HN 0.902 nan 8.280 nan 0.000 0.524 314 G N -0.727 107.954 108.800 -0.198 0.000 2.408 314 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 314 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 314 G C 1.273 175.979 174.900 -0.324 0.000 1.150 314 G CA 1.159 45.992 45.100 -0.446 0.000 0.776 314 G HN 0.328 nan 8.290 nan 0.000 0.542 315 D N -0.527 119.702 120.400 -0.285 0.000 2.097 315 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 315 D C 1.926 178.153 176.300 -0.122 0.000 0.984 315 D CA 0.715 54.626 54.000 -0.148 0.000 0.826 315 D CB -0.476 40.268 40.800 -0.093 0.000 0.973 315 D HN 0.359 nan 8.370 nan 0.000 0.460 316 Y N 1.348 121.487 120.300 -0.268 0.000 2.114 316 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 316 Y C 2.137 177.851 175.900 -0.311 0.000 1.165 316 Y CA 1.419 59.335 58.100 -0.307 0.000 1.148 316 Y CB -0.498 37.695 38.460 -0.445 0.000 0.972 316 Y HN -0.017 nan 8.280 nan 0.000 0.504 317 L N 1.100 122.063 121.223 -0.433 0.000 2.044 317 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 317 L C 2.671 179.382 176.870 -0.264 0.000 1.075 317 L CA 2.251 56.850 54.840 -0.401 0.000 0.747 317 L CB -1.143 40.871 42.059 -0.074 0.000 0.903 317 L HN 0.572 nan 8.230 nan 0.000 0.435 318 Q N -0.671 119.047 119.800 -0.137 0.000 2.096 318 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 318 Q C 1.913 177.835 176.000 -0.130 0.000 0.982 318 Q CA 2.217 57.973 55.803 -0.079 0.000 0.850 318 Q CB -1.073 27.671 28.738 0.009 0.000 0.901 318 Q HN 0.703 nan 8.270 nan 0.000 0.422 319 N N 0.962 119.559 118.700 -0.171 0.000 2.142 319 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 319 N C 2.002 177.381 175.510 -0.218 0.000 1.023 319 N CA 1.691 54.642 53.050 -0.165 0.000 0.852 319 N CB -0.447 37.947 38.487 -0.156 0.000 0.998 319 N HN 0.343 nan 8.380 nan 0.000 0.424 320 G N 0.516 109.100 108.800 -0.359 0.000 2.408 320 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 320 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 320 G C 1.499 176.245 174.900 -0.258 0.000 1.150 320 G CA 0.586 45.459 45.100 -0.378 0.000 0.776 320 G HN 0.296 nan 8.290 nan 0.000 0.542 321 L N 0.228 121.308 121.223 -0.238 0.000 2.056 321 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 321 L C 2.969 179.770 176.870 -0.116 0.000 1.078 321 L CA 0.375 55.115 54.840 -0.165 0.000 0.749 321 L CB -0.520 41.457 42.059 -0.137 0.000 0.901 321 L HN 0.076 nan 8.230 nan 0.000 0.433 322 V N -0.631 119.218 119.914 -0.108 0.000 2.295 322 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 322 V C 2.601 178.643 176.094 -0.087 0.000 1.049 322 V CA 2.093 64.343 62.300 -0.083 0.000 1.024 322 V CB -0.381 31.398 31.823 -0.073 0.000 0.648 322 V HN 0.387 nan 8.190 nan 0.000 0.447 323 S N -0.274 115.364 115.700 -0.104 0.000 2.370 323 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 323 S C 1.930 176.465 174.600 -0.109 0.000 1.033 323 S CA 1.473 59.612 58.200 -0.100 0.000 1.011 323 S CB -0.381 62.755 63.200 -0.106 0.000 0.852 323 S HN 0.470 nan 8.310 nan 0.000 0.457 324 L N 0.962 122.118 121.223 -0.112 0.000 2.083 324 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 324 L C 2.040 178.860 176.870 -0.084 0.000 1.083 324 L CA 1.434 56.209 54.840 -0.108 0.000 0.752 324 L CB -0.355 41.649 42.059 -0.092 0.000 0.899 324 L HN 0.340 nan 8.230 nan 0.000 0.433 325 I N -0.009 120.526 120.570 -0.057 0.000 2.315 325 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 325 I C 2.084 178.166 176.117 -0.058 0.000 1.117 325 I CA 0.926 62.206 61.300 -0.033 0.000 1.404 325 I CB -0.390 37.593 38.000 -0.028 0.000 1.071 325 I HN 0.335 nan 8.210 nan 0.000 0.419 326 N N 0.879 119.535 118.700 -0.074 0.000 2.166 326 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 326 N C 1.759 177.207 175.510 -0.104 0.000 1.019 326 N CA 1.138 54.141 53.050 -0.078 0.000 0.856 326 N CB -0.265 38.178 38.487 -0.072 0.000 0.993 326 N HN 0.384 nan 8.380 nan 0.000 0.426 327 K N 0.424 120.738 120.400 -0.144 0.000 2.007 327 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 327 K C 0.458 176.903 176.600 -0.258 0.000 1.047 327 K CA 1.119 57.277 56.287 -0.214 0.000 0.937 327 K CB 0.155 32.476 32.500 -0.299 0.000 0.718 327 K HN 0.031 nan 8.250 nan 0.000 0.438 328 N N -0.594 117.944 118.700 -0.270 0.000 2.184 328 N HA 0.158 4.898 4.740 -0.000 0.000 0.206 328 N C -0.634 174.793 175.510 -0.138 0.000 1.151 328 N CA 0.752 53.593 53.050 -0.349 0.000 0.878 328 N CB 1.550 39.570 38.487 -0.779 0.000 1.014 328 N HN 0.414 nan 8.380 nan 0.000 0.512 329 G N 1.031 109.796 108.800 -0.058 0.000 2.690 329 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 329 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 329 G C -0.719 174.227 174.900 0.077 0.000 1.277 329 G CA -0.886 44.221 45.100 0.010 0.000 0.799 329 G HN 0.263 nan 8.290 nan 0.000 0.613 330 Q N 0.543 120.372 119.800 0.050 0.000 2.262 330 Q HA 0.508 4.847 4.340 -0.000 0.000 0.272 330 Q C 1.306 177.401 176.000 0.158 0.000 1.076 330 Q CA 0.883 56.725 55.803 0.066 0.000 0.905 330 Q CB 0.228 28.943 28.738 -0.038 0.000 1.182 330 Q HN 1.285 nan 8.270 nan 0.000 0.390 331 T N 0.000 114.684 114.554 0.217 0.000 3.816 331 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 331 T CA 0.000 62.233 62.100 0.222 0.000 1.349 331 T CB 0.000 68.906 68.868 0.063 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658