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 2x0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKVGINGFG RIGRMVFQAL CDDGLLGNEI DVVAVVDMNT DARYFAYQMK DATA SEQUENCE YDSVHGKFKH SVSTTKSKPS VAKDDTLVVN GHRILCVKAQ RNPADLPWGK DATA SEQUENCE LGVEYVIEST GLFTVKSAAE GHLRGGARKV VISAPASGGA KTFVMGVNHN DATA SEQUENCE NYNPREQHVV SNASCTTNCL APLVHVLVKE GFGISTGLMT TVHSYTATQK DATA SEQUENCE TVDGVSVKDW RGGRAAALNI IPSTTGAAKA VGMVIPSTQG KLTGMAFRVP DATA SEQUENCE TADVSVVDLT FIATRDTSIK EIDAALKRAS KTYMKNILGY TDEELVSADF DATA SEQUENCE ISDSRSSIYD SKATLQNNLP NERRFFKIVS WYDNEWGYSH RVVDLVRHMA DATA SEQUENCE ARDRAAKL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.656 174.700 -0.074 0.000 1.109 1 T CA 0.000 61.953 62.100 -0.245 0.000 1.349 1 T CB 0.000 68.617 68.868 -0.418 0.000 0.612 2 I N 1.006 121.543 120.570 -0.054 0.000 4.896 2 I HA -0.275 3.895 4.170 0.000 0.000 0.038 2 I C -0.543 175.588 176.117 0.024 0.000 0.635 2 I CA 2.104 63.402 61.300 -0.004 0.000 0.268 2 I CB -0.539 37.470 38.000 0.016 0.000 0.352 2 I HN 0.280 nan 8.210 nan 0.000 0.150 3 K N 1.797 122.236 120.400 0.066 0.000 2.294 3 K HA 0.509 4.829 4.320 0.000 0.000 0.288 3 K C -1.239 175.401 176.600 0.067 0.000 1.072 3 K CA 0.257 56.582 56.287 0.064 0.000 0.960 3 K CB 0.302 32.835 32.500 0.054 0.000 1.043 3 K HN 0.259 nan 8.250 nan 0.000 0.455 4 V N 2.268 122.202 119.914 0.032 0.000 2.604 4 V HA 0.709 4.829 4.120 0.000 0.000 0.305 4 V C 0.470 176.553 176.094 -0.018 0.000 1.043 4 V CA -0.892 61.408 62.300 -0.000 0.000 0.888 4 V CB 2.129 33.945 31.823 -0.011 0.000 0.995 4 V HN 0.785 nan 8.190 nan 0.000 0.429 5 G N 3.576 112.295 108.800 -0.134 0.000 2.511 5 G HA2 0.823 4.783 3.960 0.000 0.000 0.318 5 G HA3 0.823 4.783 3.960 0.000 0.000 0.318 5 G C -1.285 173.594 174.900 -0.035 0.000 1.210 5 G CA -0.610 44.423 45.100 -0.111 0.000 0.969 5 G HN 0.570 nan 8.290 nan 0.000 0.484 6 I N 1.342 122.015 120.570 0.172 0.000 2.512 6 I HA 0.225 4.395 4.170 0.000 0.000 0.287 6 I C -0.970 175.337 176.117 0.317 0.000 1.069 6 I CA -0.798 60.627 61.300 0.208 0.000 1.056 6 I CB 2.216 40.375 38.000 0.266 0.000 1.229 6 I HN 0.329 nan 8.210 nan 0.000 0.429 7 N N 5.505 124.371 118.700 0.276 0.000 2.485 7 N HA 0.428 5.168 4.740 0.000 0.000 0.243 7 N C -0.199 175.467 175.510 0.261 0.000 0.987 7 N CA 0.237 53.480 53.050 0.322 0.000 0.940 7 N CB 1.603 40.304 38.487 0.357 0.000 1.122 7 N HN 0.923 nan 8.380 nan 0.000 0.509 8 G N 3.180 112.145 108.800 0.275 0.000 3.391 8 G HA2 -0.212 3.748 3.960 0.000 0.000 0.683 8 G HA3 -0.212 3.748 3.960 0.000 0.000 0.683 8 G C -0.961 174.086 174.900 0.246 0.000 1.071 8 G CA -0.784 44.461 45.100 0.242 0.000 0.904 8 G HN 0.525 nan 8.290 nan 0.000 0.452 9 F N 3.496 123.493 119.950 0.079 0.000 2.387 9 F HA 0.607 5.134 4.527 0.000 0.000 0.332 9 F C 0.740 176.494 175.800 -0.076 0.000 1.174 9 F CA 0.083 58.097 58.000 0.024 0.000 1.257 9 F CB 0.712 39.767 39.000 0.093 0.000 1.569 9 F HN 0.826 nan 8.300 nan 0.000 0.554 10 G N 2.855 111.512 108.800 -0.238 0.000 2.753 10 G HA2 0.460 4.420 3.960 0.000 0.000 0.295 10 G HA3 0.460 4.420 3.960 0.000 0.000 0.295 10 G C -0.181 174.602 174.900 -0.195 0.000 1.437 10 G CA -0.638 44.312 45.100 -0.251 0.000 1.094 10 G HN 0.325 nan 8.290 nan 0.000 0.540 11 R N 0.132 120.511 120.500 -0.201 0.000 1.207 11 R HA -0.263 4.077 4.340 0.000 0.000 0.017 11 R C 1.675 177.939 176.300 -0.060 0.000 0.961 11 R CA 2.175 58.225 56.100 -0.083 0.000 1.977 11 R CB -1.486 28.805 30.300 -0.014 0.000 0.138 11 R HN 0.516 nan 8.270 nan 0.000 0.729 12 I N -0.006 120.546 120.570 -0.031 0.000 2.206 12 I HA -0.069 4.101 4.170 0.000 0.000 0.239 12 I C 2.613 178.694 176.117 -0.060 0.000 1.078 12 I CA 1.957 63.262 61.300 0.009 0.000 1.367 12 I CB -1.691 36.363 38.000 0.090 0.000 1.078 12 I HN 0.563 nan 8.210 nan 0.000 0.413 13 G N 1.155 109.908 108.800 -0.079 0.000 2.507 13 G HA2 -0.274 3.687 3.960 0.000 0.000 0.221 13 G HA3 -0.274 3.687 3.960 0.000 0.000 0.221 13 G C 1.883 176.599 174.900 -0.308 0.000 1.119 13 G CA 0.598 45.634 45.100 -0.107 0.000 0.751 13 G HN 0.334 nan 8.290 nan 0.000 0.574 14 R N -1.063 119.130 120.500 -0.512 0.000 2.075 14 R HA 0.124 4.464 4.340 0.000 0.000 0.226 14 R C 2.536 178.695 176.300 -0.236 0.000 1.114 14 R CA 0.863 56.592 56.100 -0.619 0.000 0.972 14 R CB -0.249 29.674 30.300 -0.629 0.000 0.869 14 R HN 0.282 nan 8.270 nan 0.000 0.437 15 M N 0.186 119.681 119.600 -0.174 0.000 2.319 15 M HA -0.049 4.431 4.480 0.000 0.000 0.265 15 M C 2.219 178.387 176.300 -0.219 0.000 1.068 15 M CA 1.003 56.192 55.300 -0.185 0.000 1.118 15 M CB -0.476 32.038 32.600 -0.144 0.000 1.395 15 M HN -0.078 nan 8.290 nan 0.000 0.435 16 V N -0.248 119.587 119.914 -0.132 0.000 2.283 16 V HA -0.243 3.877 4.120 0.000 0.000 0.243 16 V C 2.184 178.218 176.094 -0.099 0.000 1.039 16 V CA 1.469 63.692 62.300 -0.129 0.000 1.016 16 V CB -0.842 30.944 31.823 -0.062 0.000 0.650 16 V HN 0.288 nan 8.190 nan 0.000 0.449 17 F N 1.044 120.920 119.950 -0.123 0.000 2.043 17 F HA -0.353 4.174 4.527 0.000 0.000 0.297 17 F C 2.677 178.408 175.800 -0.115 0.000 1.118 17 F CA 2.646 60.610 58.000 -0.060 0.000 1.202 17 F CB -0.493 38.554 39.000 0.078 0.000 0.965 17 F HN 0.155 nan 8.300 nan 0.000 0.482 18 Q N 0.200 120.002 119.800 0.003 0.000 2.112 18 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 18 Q C 2.246 178.114 176.000 -0.220 0.000 0.987 18 Q CA 2.006 57.774 55.803 -0.058 0.000 0.858 18 Q CB -0.485 28.247 28.738 -0.010 0.000 0.905 18 Q HN 0.554 nan 8.270 nan 0.000 0.420 19 A N 0.844 123.437 122.820 -0.378 0.000 1.865 19 A HA -0.198 4.122 4.320 0.000 0.000 0.217 19 A C 2.001 179.299 177.584 -0.476 0.000 1.191 19 A CA 1.760 53.459 52.037 -0.564 0.000 0.623 19 A CB -0.982 17.451 19.000 -0.945 0.000 0.826 19 A HN 0.588 nan 8.150 nan 0.000 0.444 20 L N -1.859 119.097 121.223 -0.445 0.000 2.362 20 L HA -0.026 4.315 4.340 0.000 0.000 0.219 20 L C 2.214 178.845 176.870 -0.399 0.000 1.134 20 L CA 1.550 56.153 54.840 -0.394 0.000 0.807 20 L CB -1.736 40.112 42.059 -0.352 0.000 0.927 20 L HN 0.372 nan 8.230 nan 0.000 0.447 21 C N 0.166 119.193 119.300 -0.455 0.000 2.544 21 C HA -0.040 4.420 4.460 0.000 0.000 0.280 21 C C 2.497 177.331 174.990 -0.261 0.000 1.295 21 C CA 0.853 59.609 59.018 -0.436 0.000 1.702 21 C CB -0.677 26.758 27.740 -0.508 0.000 2.090 21 C HN 0.654 nan 8.230 nan 0.000 0.493 22 D N 0.706 121.025 120.400 -0.135 0.000 2.149 22 D HA -0.107 4.533 4.640 0.000 0.000 0.198 22 D C 1.080 177.374 176.300 -0.010 0.000 0.990 22 D CA 1.375 55.398 54.000 0.038 0.000 0.839 22 D CB -0.541 40.355 40.800 0.161 0.000 0.948 22 D HN 0.555 nan 8.370 nan 0.000 0.460 23 D N -0.081 120.253 120.400 -0.110 0.000 2.324 23 D HA 0.158 4.798 4.640 0.000 0.000 0.235 23 D C 0.637 176.878 176.300 -0.098 0.000 1.095 23 D CA 0.212 54.152 54.000 -0.100 0.000 0.871 23 D CB -0.217 40.481 40.800 -0.171 0.000 0.906 23 D HN 0.137 nan 8.370 nan 0.000 0.522 24 G N 0.967 109.706 108.800 -0.101 0.000 2.331 24 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 24 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 24 G C 0.396 175.227 174.900 -0.115 0.000 0.879 24 G CA 0.048 45.091 45.100 -0.095 0.000 1.287 24 G HN 0.382 nan 8.290 nan 0.000 0.383 25 L N 1.070 122.196 121.223 -0.162 0.000 3.923 25 L HA 0.298 4.638 4.340 0.000 0.000 0.374 25 L C 0.710 177.475 176.870 -0.176 0.000 1.137 25 L CA -0.354 54.395 54.840 -0.152 0.000 1.351 25 L CB 0.116 42.073 42.059 -0.170 0.000 1.720 25 L HN 0.444 nan 8.230 nan 0.000 0.634 26 L N 2.231 123.300 121.223 -0.257 0.000 2.456 26 L HA 0.553 4.893 4.340 0.000 0.000 0.277 26 L C 1.186 177.882 176.870 -0.290 0.000 1.124 26 L CA 0.891 55.539 54.840 -0.320 0.000 0.880 26 L CB -0.016 41.754 42.059 -0.482 0.000 1.192 26 L HN 0.356 nan 8.230 nan 0.000 0.463 27 G N 3.518 112.292 108.800 -0.045 0.000 2.182 27 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 27 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 27 G C 0.393 175.378 174.900 0.141 0.000 1.042 27 G CA 0.541 45.778 45.100 0.227 0.000 0.775 27 G HN 0.745 nan 8.290 nan 0.000 0.501 28 N N -0.866 117.852 118.700 0.030 0.000 2.297 28 N HA 0.162 4.902 4.740 0.000 0.000 0.247 28 N C 1.435 176.937 175.510 -0.013 0.000 1.138 28 N CA 0.846 53.903 53.050 0.011 0.000 0.813 28 N CB 0.163 38.646 38.487 -0.006 0.000 1.496 28 N HN 0.460 nan 8.380 nan 0.000 0.480 29 E N 0.049 120.227 120.200 -0.037 0.000 2.564 29 E HA 0.336 4.686 4.350 0.000 0.000 0.203 29 E C -0.159 176.402 176.600 -0.064 0.000 0.867 29 E CA 0.169 56.536 56.400 -0.054 0.000 1.250 29 E CB 1.569 31.224 29.700 -0.075 0.000 1.215 29 E HN 0.073 nan 8.360 nan 0.000 0.566 30 I N 2.157 122.677 120.570 -0.082 0.000 2.404 30 I HA 0.301 4.471 4.170 0.000 0.000 0.293 30 I C -0.912 175.176 176.117 -0.048 0.000 0.992 30 I CA -0.714 60.535 61.300 -0.085 0.000 1.149 30 I CB 1.573 39.494 38.000 -0.132 0.000 1.315 30 I HN -0.100 nan 8.210 nan 0.000 0.446 31 D N 5.929 126.324 120.400 -0.008 0.000 2.446 31 D HA 0.258 4.898 4.640 0.000 0.000 0.251 31 D C -0.742 175.591 176.300 0.056 0.000 1.137 31 D CA -0.347 53.678 54.000 0.041 0.000 0.890 31 D CB 1.464 42.295 40.800 0.052 0.000 1.071 31 D HN 0.096 nan 8.370 nan 0.000 0.528 32 V N 4.510 124.472 119.914 0.079 0.000 2.421 32 V HA 0.043 4.163 4.120 0.000 0.000 0.271 32 V C 1.655 177.829 176.094 0.133 0.000 1.031 32 V CA -0.240 62.138 62.300 0.131 0.000 1.032 32 V CB 1.000 32.972 31.823 0.249 0.000 1.009 32 V HN 0.417 nan 8.190 nan 0.000 0.477 33 V N 4.264 124.247 119.914 0.114 0.000 2.300 33 V HA 0.231 4.351 4.120 0.000 0.000 0.241 33 V C 0.979 177.133 176.094 0.100 0.000 1.034 33 V CA 1.796 64.160 62.300 0.106 0.000 1.021 33 V CB -0.002 31.890 31.823 0.115 0.000 0.662 33 V HN 0.951 nan 8.190 nan 0.000 0.458 34 A N -0.636 122.262 122.820 0.130 0.000 2.594 34 A HA 0.733 5.053 4.320 0.000 0.000 0.291 34 A C -1.046 176.606 177.584 0.113 0.000 1.105 34 A CA -0.127 51.963 52.037 0.088 0.000 0.694 34 A CB 1.957 21.017 19.000 0.100 0.000 1.291 34 A HN 0.517 nan 8.150 nan 0.000 0.410 35 V N -1.385 118.529 119.914 0.000 0.000 2.919 35 V HA 0.949 5.069 4.120 0.000 0.000 0.316 35 V C -0.288 175.834 176.094 0.047 0.000 1.077 35 V CA -0.621 61.704 62.300 0.041 0.000 0.977 35 V CB 1.187 32.901 31.823 -0.181 0.000 1.039 35 V HN 2.086 nan 8.190 nan 0.000 0.441 36 V N 0.778 120.795 119.914 0.172 0.000 2.733 36 V HA 0.893 5.013 4.120 0.000 0.000 0.306 36 V C -1.334 174.905 176.094 0.243 0.000 1.084 36 V CA 0.236 62.623 62.300 0.146 0.000 0.905 36 V CB 1.283 33.155 31.823 0.080 0.000 1.010 36 V HN 1.298 nan 8.190 nan 0.000 0.424 37 D N 3.703 124.267 120.400 0.273 0.000 2.921 37 D HA 0.456 5.096 4.640 0.000 0.000 0.329 37 D C 0.175 176.613 176.300 0.231 0.000 1.293 37 D CA -0.641 53.528 54.000 0.282 0.000 0.964 37 D CB 1.422 42.424 40.800 0.338 0.000 1.435 37 D HN 0.542 nan 8.370 nan 0.000 0.548 38 M N 1.944 121.661 119.600 0.194 0.000 3.520 38 M HA 0.193 4.673 4.480 0.000 0.000 0.188 38 M C -0.394 176.017 176.300 0.185 0.000 1.400 38 M CA 0.452 55.846 55.300 0.157 0.000 1.553 38 M CB -2.081 30.594 32.600 0.126 0.000 1.333 38 M HN 0.402 nan 8.290 nan 0.000 0.452 39 N N -0.417 118.420 118.700 0.228 0.000 3.419 39 N HA -0.006 4.734 4.740 0.000 0.000 0.276 39 N C -0.585 175.054 175.510 0.215 0.000 1.262 39 N CA -0.054 53.129 53.050 0.223 0.000 0.737 39 N CB 0.112 38.754 38.487 0.257 0.000 1.661 39 N HN -0.016 nan 8.380 nan 0.000 0.337 40 T N -4.003 110.641 114.554 0.151 0.000 3.684 40 T HA 0.181 4.531 4.350 0.000 0.000 0.317 40 T C -0.949 173.746 174.700 -0.009 0.000 0.922 40 T CA -0.288 61.795 62.100 -0.028 0.000 0.999 40 T CB -0.173 68.664 68.868 -0.052 0.000 1.204 40 T HN 0.525 nan 8.240 nan 0.000 0.534 41 D N 2.190 122.683 120.400 0.155 0.000 2.435 41 D HA 0.527 5.167 4.640 0.000 0.000 0.230 41 D C 1.446 177.874 176.300 0.214 0.000 1.215 41 D CA -0.177 53.924 54.000 0.168 0.000 0.947 41 D CB 0.902 41.831 40.800 0.216 0.000 1.048 41 D HN 0.346 nan 8.370 nan 0.000 0.512 42 A N 4.613 127.452 122.820 0.032 0.000 2.131 42 A HA -0.200 4.120 4.320 0.000 0.000 0.220 42 A C 1.915 179.592 177.584 0.156 0.000 1.158 42 A CA 1.055 53.072 52.037 -0.034 0.000 0.665 42 A CB -0.152 18.791 19.000 -0.096 0.000 0.795 42 A HN 0.662 nan 8.150 nan 0.000 0.460 43 R N -2.787 117.840 120.500 0.210 0.000 2.254 43 R HA 0.088 4.428 4.340 0.000 0.000 0.195 43 R C 1.897 178.422 176.300 0.376 0.000 0.957 43 R CA 0.590 56.833 56.100 0.239 0.000 1.024 43 R CB -0.409 29.989 30.300 0.164 0.000 0.952 43 R HN 0.427 nan 8.270 nan 0.000 0.484 44 Y N 1.460 121.912 120.300 0.254 0.000 2.200 44 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 44 Y C 1.639 177.710 175.900 0.285 0.000 1.137 44 Y CA 0.409 58.669 58.100 0.266 0.000 1.163 44 Y CB -0.450 38.129 38.460 0.199 0.000 0.988 44 Y HN -0.142 nan 8.280 nan 0.000 0.518 45 F N -0.154 119.888 119.950 0.152 0.000 2.161 45 F HA -0.195 4.332 4.527 0.000 0.000 0.300 45 F C 2.612 178.434 175.800 0.037 0.000 1.089 45 F CA 1.629 59.627 58.000 -0.002 0.000 1.282 45 F CB -0.991 37.919 39.000 -0.148 0.000 1.010 45 F HN 0.092 nan 8.300 nan 0.000 0.485 46 A N -1.520 121.475 122.820 0.291 0.000 2.014 46 A HA -0.181 4.139 4.320 0.000 0.000 0.218 46 A C 1.984 179.715 177.584 0.245 0.000 1.163 46 A CA 1.032 53.200 52.037 0.218 0.000 0.652 46 A CB -1.169 17.954 19.000 0.205 0.000 0.808 46 A HN 0.475 nan 8.150 nan 0.000 0.449 47 Y N 0.700 121.120 120.300 0.201 0.000 2.133 47 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 47 Y C 2.381 178.387 175.900 0.178 0.000 1.134 47 Y CA 2.113 60.369 58.100 0.260 0.000 1.133 47 Y CB -0.655 38.020 38.460 0.359 0.000 0.987 47 Y HN 0.414 nan 8.280 nan 0.000 0.502 48 Q N -0.499 119.234 119.800 -0.111 0.000 2.248 48 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 48 Q C 2.338 178.235 176.000 -0.172 0.000 0.984 48 Q CA 1.964 57.612 55.803 -0.258 0.000 0.875 48 Q CB -0.236 28.314 28.738 -0.312 0.000 0.910 48 Q HN 0.594 nan 8.270 nan 0.000 0.433 49 M N -0.004 119.539 119.600 -0.094 0.000 2.334 49 M HA -0.093 4.387 4.480 0.000 0.000 0.266 49 M C 1.347 177.497 176.300 -0.251 0.000 1.082 49 M CA 1.234 56.415 55.300 -0.197 0.000 1.141 49 M CB 0.320 32.833 32.600 -0.146 0.000 1.380 49 M HN -0.019 nan 8.290 nan 0.000 0.440 50 K N -0.965 119.349 120.400 -0.144 0.000 2.137 50 K HA -0.008 4.312 4.320 0.000 0.000 0.202 50 K C -0.408 175.996 176.600 -0.327 0.000 1.052 50 K CA 0.721 56.880 56.287 -0.214 0.000 0.961 50 K CB 0.141 32.365 32.500 -0.460 0.000 0.741 50 K HN 0.173 nan 8.250 nan 0.000 0.452 51 Y N 1.297 121.561 120.300 -0.062 0.000 2.328 51 Y HA 0.280 4.830 4.550 0.000 0.000 0.333 51 Y C -0.686 175.148 175.900 -0.110 0.000 0.958 51 Y CA -1.545 56.509 58.100 -0.076 0.000 1.167 51 Y CB 1.297 39.678 38.460 -0.131 0.000 1.151 51 Y HN -0.050 nan 8.280 nan 0.000 0.470 52 D N 1.488 121.954 120.400 0.109 0.000 2.593 52 D HA 0.197 4.837 4.640 0.000 0.000 0.251 52 D C 0.224 176.563 176.300 0.066 0.000 1.140 52 D CA -0.162 53.879 54.000 0.069 0.000 0.855 52 D CB 2.003 42.865 40.800 0.103 0.000 1.267 52 D HN 0.527 nan 8.370 nan 0.000 0.532 53 S N 1.879 117.602 115.700 0.037 0.000 2.392 53 S HA -0.134 4.337 4.470 0.000 0.000 0.232 53 S C 1.738 176.326 174.600 -0.020 0.000 1.041 53 S CA 0.963 59.173 58.200 0.018 0.000 1.026 53 S CB 0.255 63.466 63.200 0.018 0.000 0.845 53 S HN 0.489 nan 8.310 nan 0.000 0.465 54 V N -0.032 119.850 119.914 -0.053 0.000 2.690 54 V HA 0.058 4.178 4.120 0.000 0.000 0.240 54 V C 1.759 177.706 176.094 -0.245 0.000 1.078 54 V CA 0.800 62.989 62.300 -0.185 0.000 1.102 54 V CB -0.280 31.359 31.823 -0.306 0.000 0.800 54 V HN 0.492 nan 8.190 nan 0.000 0.479 55 H N -0.079 118.962 119.070 -0.048 0.000 2.562 55 H HA 0.398 4.955 4.556 0.000 0.000 0.267 55 H C 1.170 176.460 175.328 -0.063 0.000 0.959 55 H CA 1.081 57.065 56.048 -0.107 0.000 1.204 55 H CB 0.763 30.476 29.762 -0.081 0.000 1.430 55 H HN 0.508 nan 8.280 nan 0.000 0.545 56 G N 1.072 109.931 108.800 0.098 0.000 2.549 56 G HA2 -0.192 3.769 3.960 0.000 0.000 0.404 56 G HA3 -0.192 3.769 3.960 0.000 0.000 0.404 56 G C -0.999 173.979 174.900 0.130 0.000 1.292 56 G CA -0.895 44.260 45.100 0.090 0.000 0.935 56 G HN 0.121 nan 8.290 nan 0.000 0.512 57 K N -0.690 119.783 120.400 0.122 0.000 2.355 57 K HA 0.505 4.825 4.320 0.000 0.000 0.270 57 K C 0.340 177.061 176.600 0.202 0.000 1.003 57 K CA -0.302 56.055 56.287 0.116 0.000 0.957 57 K CB 0.236 32.785 32.500 0.083 0.000 0.939 57 K HN 0.422 nan 8.250 nan 0.000 0.482 58 F N 2.703 122.655 119.950 0.003 0.000 2.538 58 F HA 0.038 4.565 4.527 0.000 0.000 0.371 58 F C 0.704 176.546 175.800 0.069 0.000 1.087 58 F CA -0.230 57.824 58.000 0.089 0.000 1.250 58 F CB 0.634 39.686 39.000 0.086 0.000 1.110 58 F HN 0.294 nan 8.300 nan 0.000 0.570 59 K N 5.958 126.315 120.400 -0.072 0.000 2.994 59 K HA 0.159 4.479 4.320 0.000 0.000 0.231 59 K C -0.544 175.549 176.600 -0.845 0.000 1.174 59 K CA 0.130 56.197 56.287 -0.367 0.000 1.221 59 K CB -0.573 31.732 32.500 -0.325 0.000 1.166 59 K HN 0.615 nan 8.250 nan 0.000 0.453 60 H N -1.521 117.203 119.070 -0.576 0.000 2.990 60 H HA 0.169 4.725 4.556 0.000 0.000 0.336 60 H C -0.513 174.648 175.328 -0.279 0.000 1.306 60 H CA -0.785 54.939 56.048 -0.540 0.000 1.118 60 H CB 1.665 30.854 29.762 -0.954 0.000 1.856 60 H HN 0.055 nan 8.280 nan 0.000 0.538 61 S N 0.989 116.695 115.700 0.010 0.000 2.465 61 S HA 0.455 4.925 4.470 0.000 0.000 0.279 61 S C 0.027 174.719 174.600 0.153 0.000 1.201 61 S CA -0.694 57.548 58.200 0.071 0.000 1.053 61 S CB 0.418 63.654 63.200 0.061 0.000 0.953 61 S HN 0.337 nan 8.310 nan 0.000 0.488 62 V N 2.556 122.579 119.914 0.183 0.000 2.513 62 V HA 0.802 4.923 4.120 0.000 0.000 0.299 62 V C 0.293 176.477 176.094 0.150 0.000 1.035 62 V CA -0.570 61.858 62.300 0.214 0.000 0.889 62 V CB 1.317 33.294 31.823 0.256 0.000 0.988 62 V HN 0.958 nan 8.190 nan 0.000 0.440 63 S N 1.700 117.479 115.700 0.131 0.000 2.607 63 S HA 0.893 5.363 4.470 0.000 0.000 0.273 63 S C -0.481 174.167 174.600 0.079 0.000 1.148 63 S CA -0.280 57.979 58.200 0.099 0.000 0.833 63 S CB 2.373 65.624 63.200 0.084 0.000 1.130 63 S HN 1.099 nan 8.310 nan 0.000 0.470 64 T N -0.537 114.055 114.554 0.063 0.000 2.896 64 T HA 0.896 5.246 4.350 0.000 0.000 0.297 64 T C -0.823 173.894 174.700 0.027 0.000 1.108 64 T CA -0.576 61.548 62.100 0.041 0.000 1.004 64 T CB 1.655 70.552 68.868 0.049 0.000 1.159 64 T HN 0.565 nan 8.240 nan 0.000 0.499 65 T N 0.573 115.132 114.554 0.009 0.000 2.700 65 T HA 0.515 4.865 4.350 0.000 0.000 0.307 65 T C -1.649 173.045 174.700 -0.009 0.000 1.580 65 T CA -1.278 60.825 62.100 0.005 0.000 0.992 65 T CB 1.614 70.486 68.868 0.007 0.000 1.577 65 T HN 0.983 nan 8.240 nan 0.000 0.496 66 K N 0.329 120.724 120.400 -0.008 0.000 2.182 66 K HA 0.698 5.019 4.320 0.000 0.000 0.262 66 K C 1.204 177.794 176.600 -0.016 0.000 0.957 66 K CA -0.746 55.532 56.287 -0.015 0.000 0.842 66 K CB 1.592 34.086 32.500 -0.010 0.000 1.099 66 K HN 0.539 nan 8.250 nan 0.000 0.438 67 S N 2.858 118.544 115.700 -0.023 0.000 2.380 67 S HA -0.245 4.225 4.470 0.000 0.000 0.217 67 S C 0.435 175.026 174.600 -0.014 0.000 1.036 67 S CA 0.928 59.116 58.200 -0.020 0.000 1.050 67 S CB -0.744 62.441 63.200 -0.025 0.000 1.016 67 S HN 0.785 nan 8.310 nan 0.000 0.419 68 K N 1.248 121.640 120.400 -0.014 0.000 2.267 68 K HA 0.577 4.897 4.320 0.000 0.000 0.246 68 K C -3.163 173.432 176.600 -0.009 0.000 0.954 68 K CA -2.353 53.928 56.287 -0.010 0.000 0.824 68 K CB 1.533 34.027 32.500 -0.011 0.000 1.167 68 K HN -0.042 nan 8.250 nan 0.000 0.431 69 P HA 0.051 nan 4.420 nan 0.000 0.244 69 P C -0.797 176.500 177.300 -0.004 0.000 1.632 69 P CA -0.222 62.875 63.100 -0.004 0.000 0.944 69 P CB -0.197 31.501 31.700 -0.003 0.000 1.569 70 S N -2.159 113.537 115.700 -0.006 0.000 2.474 70 S HA 0.281 4.752 4.470 0.000 0.000 0.224 70 S C 0.521 175.117 174.600 -0.007 0.000 1.209 70 S CA -0.404 57.792 58.200 -0.006 0.000 1.212 70 S CB -0.113 63.084 63.200 -0.006 0.000 1.137 70 S HN -0.088 nan 8.310 nan 0.000 0.446 71 V N 0.146 120.055 119.914 -0.007 0.000 3.307 71 V HA 0.519 4.639 4.120 0.000 0.000 0.244 71 V C 1.707 177.797 176.094 -0.007 0.000 1.196 71 V CA 1.224 63.518 62.300 -0.009 0.000 1.132 71 V CB 0.349 32.165 31.823 -0.013 0.000 0.875 71 V HN 0.941 nan 8.190 nan 0.000 0.468 72 A N 0.068 122.886 122.820 -0.003 0.000 1.528 72 A HA -0.220 4.100 4.320 0.000 0.000 0.214 72 A C 0.567 178.152 177.584 0.002 0.000 0.567 72 A CA 1.085 53.122 52.037 -0.000 0.000 1.144 72 A CB -1.156 17.844 19.000 -0.000 0.000 1.446 72 A HN 0.470 nan 8.150 nan 0.000 0.716 73 K N 0.877 121.278 120.400 0.001 0.000 2.482 73 K HA 0.504 4.824 4.320 0.000 0.000 0.251 73 K C -1.697 174.902 176.600 -0.001 0.000 0.936 73 K CA -0.959 55.332 56.287 0.006 0.000 0.791 73 K CB 1.654 34.163 32.500 0.015 0.000 1.213 73 K HN 0.326 nan 8.250 nan 0.000 0.428 74 D N 2.718 123.119 120.400 0.003 0.000 2.749 74 D HA -0.132 4.508 4.640 0.000 0.000 0.222 74 D C 0.423 176.703 176.300 -0.032 0.000 1.131 74 D CA 1.277 55.272 54.000 -0.007 0.000 0.845 74 D CB 0.381 41.185 40.800 0.007 0.000 1.196 74 D HN 0.645 nan 8.370 nan 0.000 0.503 75 D N -1.696 118.672 120.400 -0.054 0.000 2.540 75 D HA 0.033 4.673 4.640 0.000 0.000 0.229 75 D C -0.253 175.967 176.300 -0.134 0.000 1.250 75 D CA -0.376 53.564 54.000 -0.100 0.000 0.817 75 D CB -0.183 40.568 40.800 -0.082 0.000 1.060 75 D HN 0.256 nan 8.370 nan 0.000 0.508 76 T N -1.350 113.143 114.554 -0.102 0.000 2.886 76 T HA 0.536 4.886 4.350 0.000 0.000 0.292 76 T C -0.785 173.865 174.700 -0.084 0.000 1.012 76 T CA -0.924 61.115 62.100 -0.101 0.000 0.982 76 T CB 1.830 70.667 68.868 -0.053 0.000 1.018 76 T HN -0.080 nan 8.240 nan 0.000 0.451 77 L N 3.501 124.658 121.223 -0.109 0.000 2.326 77 L HA 0.542 4.882 4.340 0.000 0.000 0.278 77 L C -0.113 176.769 176.870 0.021 0.000 1.092 77 L CA -0.700 54.106 54.840 -0.057 0.000 0.810 77 L CB 1.476 43.455 42.059 -0.133 0.000 1.153 77 L HN 0.732 nan 8.230 nan 0.000 0.439 78 V N 5.532 125.486 119.914 0.067 0.000 2.260 78 V HA 0.218 4.338 4.120 0.000 0.000 0.263 78 V C -0.041 176.146 176.094 0.156 0.000 1.036 78 V CA -0.661 61.701 62.300 0.104 0.000 0.874 78 V CB 1.216 33.085 31.823 0.077 0.000 1.116 78 V HN 0.427 nan 8.190 nan 0.000 0.454 79 V N 3.562 123.604 119.914 0.213 0.000 2.427 79 V HA 0.267 4.387 4.120 0.000 0.000 0.268 79 V C 1.309 177.535 176.094 0.218 0.000 1.046 79 V CA -0.175 62.284 62.300 0.265 0.000 0.970 79 V CB 0.534 32.610 31.823 0.421 0.000 1.001 79 V HN 0.983 nan 8.190 nan 0.000 0.476 80 N N 3.932 122.737 118.700 0.174 0.000 2.727 80 N HA -0.251 4.489 4.740 0.000 0.000 0.249 80 N C 1.071 176.732 175.510 0.252 0.000 1.048 80 N CA 1.324 54.466 53.050 0.153 0.000 0.714 80 N CB -0.825 37.714 38.487 0.086 0.000 0.959 80 N HN 1.351 nan 8.380 nan 0.000 0.544 81 G N -1.105 107.825 108.800 0.216 0.000 2.397 81 G HA2 -0.277 3.683 3.960 0.000 0.000 0.211 81 G HA3 -0.277 3.683 3.960 0.000 0.000 0.211 81 G C -0.116 174.856 174.900 0.120 0.000 1.077 81 G CA 0.329 45.525 45.100 0.160 0.000 0.649 81 G HN 0.656 nan 8.290 nan 0.000 0.511 82 H N 1.263 120.368 119.070 0.058 0.000 2.562 82 H HA 0.727 5.283 4.556 0.000 0.000 0.352 82 H C 0.734 176.101 175.328 0.065 0.000 1.125 82 H CA -0.032 56.052 56.048 0.059 0.000 1.379 82 H CB 0.594 30.396 29.762 0.067 0.000 1.464 82 H HN 0.393 nan 8.280 nan 0.000 0.563 83 R N 2.345 122.926 120.500 0.136 0.000 2.255 83 R HA 0.447 4.787 4.340 0.000 0.000 0.326 83 R C -0.658 175.691 176.300 0.083 0.000 0.986 83 R CA -0.502 55.647 56.100 0.082 0.000 0.847 83 R CB 0.772 31.093 30.300 0.034 0.000 1.111 83 R HN 0.464 nan 8.270 nan 0.000 0.452 84 I N 3.338 123.939 120.570 0.052 0.000 2.441 84 I HA 0.235 4.406 4.170 0.000 0.000 0.295 84 I C -0.658 175.422 176.117 -0.061 0.000 0.994 84 I CA -0.973 60.338 61.300 0.018 0.000 1.144 84 I CB 1.669 39.674 38.000 0.008 0.000 1.314 84 I HN 0.320 nan 8.210 nan 0.000 0.445 85 L N 6.546 127.737 121.223 -0.053 0.000 2.290 85 L HA 0.409 4.750 4.340 0.000 0.000 0.284 85 L C -0.523 176.243 176.870 -0.173 0.000 1.078 85 L CA 0.089 54.873 54.840 -0.093 0.000 0.815 85 L CB 0.556 42.589 42.059 -0.043 0.000 1.162 85 L HN 0.683 nan 8.230 nan 0.000 0.435 86 C N 4.997 124.133 119.300 -0.273 0.000 2.576 86 C HA 0.498 4.958 4.460 0.000 0.000 0.401 86 C C 0.458 175.314 174.990 -0.222 0.000 1.314 86 C CA -0.735 58.047 59.018 -0.393 0.000 1.855 86 C CB -0.386 26.991 27.740 -0.605 0.000 2.537 86 C HN 0.608 nan 8.230 nan 0.000 0.578 87 V N 3.455 123.271 119.914 -0.165 0.000 2.919 87 V HA 0.481 4.601 4.120 0.000 0.000 0.316 87 V C -0.177 175.875 176.094 -0.069 0.000 1.077 87 V CA -0.843 61.393 62.300 -0.107 0.000 0.977 87 V CB 2.181 33.940 31.823 -0.107 0.000 1.039 87 V HN 0.706 nan 8.190 nan 0.000 0.441 88 K N 2.796 123.158 120.400 -0.063 0.000 2.276 88 K HA 0.628 4.949 4.320 0.000 0.000 0.285 88 K C 0.086 176.674 176.600 -0.020 0.000 1.062 88 K CA 0.046 56.319 56.287 -0.023 0.000 0.918 88 K CB 0.713 33.198 32.500 -0.025 0.000 1.055 88 K HN 0.895 nan 8.250 nan 0.000 0.477 89 A N 4.583 127.421 122.820 0.031 0.000 2.587 89 A HA 0.073 4.393 4.320 0.000 0.000 0.233 89 A C -0.390 177.204 177.584 0.018 0.000 1.049 89 A CA 0.396 52.459 52.037 0.044 0.000 0.754 89 A CB 0.032 19.090 19.000 0.095 0.000 0.977 89 A HN 0.710 nan 8.150 nan 0.000 0.509 90 Q N 0.754 120.560 119.800 0.010 0.000 2.394 90 Q HA 0.341 4.681 4.340 0.000 0.000 0.273 90 Q C 0.519 176.563 176.000 0.073 0.000 1.089 90 Q CA -0.699 55.105 55.803 0.001 0.000 0.812 90 Q CB 1.886 30.578 28.738 -0.076 0.000 1.353 90 Q HN 0.843 nan 8.270 nan 0.000 0.438 91 R N 0.511 121.060 120.500 0.082 0.000 2.189 91 R HA 0.033 4.373 4.340 0.000 0.000 0.218 91 R C 0.639 177.071 176.300 0.220 0.000 1.074 91 R CA 0.638 56.823 56.100 0.142 0.000 0.991 91 R CB 0.360 30.711 30.300 0.085 0.000 0.883 91 R HN 0.421 nan 8.270 nan 0.000 0.457 92 N N -0.173 118.601 118.700 0.122 0.000 2.371 92 N HA 0.129 4.869 4.740 0.000 0.000 0.291 92 N C -2.513 172.945 175.510 -0.088 0.000 1.053 92 N CA -1.864 51.249 53.050 0.105 0.000 0.870 92 N CB 2.357 40.886 38.487 0.068 0.000 1.503 92 N HN -0.287 nan 8.380 nan 0.000 0.485 93 P HA 0.054 nan 4.420 nan 0.000 0.226 93 P C 0.963 178.031 177.300 -0.387 0.000 1.153 93 P CA 0.601 63.379 63.100 -0.537 0.000 0.777 93 P CB 0.201 31.310 31.700 -0.984 0.000 0.794 94 A N 0.080 122.774 122.820 -0.209 0.000 2.076 94 A HA -0.163 4.157 4.320 0.000 0.000 0.220 94 A C 1.529 179.030 177.584 -0.138 0.000 1.160 94 A CA 1.510 53.472 52.037 -0.125 0.000 0.653 94 A CB -1.012 17.955 19.000 -0.055 0.000 0.801 94 A HN 0.101 nan 8.150 nan 0.000 0.455 95 D N -0.093 120.205 120.400 -0.170 0.000 2.395 95 D HA 0.186 4.826 4.640 0.000 0.000 0.226 95 D C -0.202 175.946 176.300 -0.254 0.000 1.146 95 D CA 0.023 53.927 54.000 -0.161 0.000 0.830 95 D CB 0.179 40.912 40.800 -0.110 0.000 0.958 95 D HN 0.230 nan 8.370 nan 0.000 0.501 96 L N 2.210 123.196 121.223 -0.395 0.000 2.326 96 L HA 0.209 4.549 4.340 0.000 0.000 0.278 96 L C -1.675 174.868 176.870 -0.546 0.000 1.092 96 L CA -1.302 53.130 54.840 -0.680 0.000 0.810 96 L CB 1.349 42.610 42.059 -1.331 0.000 1.153 96 L HN -0.234 nan 8.230 nan 0.000 0.439 97 P HA -0.030 nan 4.420 nan 0.000 0.249 97 P C 0.743 178.011 177.300 -0.053 0.000 1.686 97 P CA 0.209 63.183 63.100 -0.209 0.000 0.873 97 P CB -0.234 31.372 31.700 -0.156 0.000 1.828 98 W N 0.860 122.160 121.300 -0.001 0.000 2.380 98 W HA -0.086 4.574 4.660 0.000 0.000 0.317 98 W C 2.601 179.124 176.519 0.005 0.000 1.196 98 W CA 0.802 58.155 57.345 0.013 0.000 1.307 98 W CB -1.007 28.471 29.460 0.030 0.000 1.157 98 W HN 0.138 nan 8.180 nan 0.000 0.483 99 G N 0.351 109.301 108.800 0.250 0.000 2.418 99 G HA2 -0.296 3.665 3.960 0.000 0.000 0.217 99 G HA3 -0.296 3.665 3.960 0.000 0.000 0.217 99 G C 1.411 176.370 174.900 0.098 0.000 1.158 99 G CA 1.238 46.419 45.100 0.136 0.000 0.771 99 G HN 0.171 nan 8.290 nan 0.000 0.545 100 K N -0.420 120.029 120.400 0.082 0.000 2.025 100 K HA 0.010 4.330 4.320 0.000 0.000 0.207 100 K C 2.300 178.939 176.600 0.064 0.000 1.049 100 K CA 0.710 57.028 56.287 0.052 0.000 0.933 100 K CB -0.222 32.291 32.500 0.023 0.000 0.714 100 K HN 0.187 nan 8.250 nan 0.000 0.438 101 L N 0.501 121.784 121.223 0.099 0.000 2.275 101 L HA 0.005 4.346 4.340 0.000 0.000 0.215 101 L C 1.217 178.151 176.870 0.106 0.000 1.119 101 L CA 2.086 56.990 54.840 0.108 0.000 0.790 101 L CB -0.710 41.452 42.059 0.171 0.000 0.919 101 L HN 0.638 nan 8.230 nan 0.000 0.443 102 G N -0.995 107.870 108.800 0.109 0.000 2.164 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 102 G C 0.042 174.984 174.900 0.069 0.000 1.031 102 G CA 0.128 45.273 45.100 0.076 0.000 0.730 102 G HN 0.127 nan 8.290 nan 0.000 0.501 103 V N 0.542 120.512 119.914 0.093 0.000 2.481 103 V HA 0.556 4.676 4.120 0.000 0.000 0.286 103 V C 1.164 177.207 176.094 -0.085 0.000 1.042 103 V CA 0.482 62.786 62.300 0.007 0.000 0.928 103 V CB 1.574 33.380 31.823 -0.028 0.000 0.986 103 V HN 0.638 nan 8.190 nan 0.000 0.462 104 E N 2.808 122.926 120.200 -0.137 0.000 2.354 104 E HA 0.115 4.466 4.350 0.000 0.000 0.203 104 E C -0.562 175.748 176.600 -0.483 0.000 0.841 104 E CA -0.075 56.162 56.400 -0.272 0.000 1.046 104 E CB 0.361 29.908 29.700 -0.255 0.000 1.040 104 E HN 0.583 nan 8.360 nan 0.000 0.504 105 Y N 1.959 122.145 120.300 -0.189 0.000 2.335 105 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 105 Y C -0.151 175.558 175.900 -0.318 0.000 0.977 105 Y CA -1.138 56.830 58.100 -0.220 0.000 1.114 105 Y CB 2.242 40.599 38.460 -0.171 0.000 1.182 105 Y HN -0.043 nan 8.280 nan 0.000 0.463 106 V N 4.740 124.493 119.914 -0.269 0.000 2.769 106 V HA 0.685 4.805 4.120 0.000 0.000 0.312 106 V C -1.043 174.897 176.094 -0.257 0.000 1.061 106 V CA -0.898 61.146 62.300 -0.426 0.000 0.931 106 V CB 1.790 33.084 31.823 -0.882 0.000 1.010 106 V HN 0.724 nan 8.190 nan 0.000 0.433 107 I N 4.266 124.731 120.570 -0.176 0.000 2.389 107 I HA 0.492 4.662 4.170 0.000 0.000 0.288 107 I C -0.299 175.793 176.117 -0.042 0.000 0.999 107 I CA -0.520 60.728 61.300 -0.087 0.000 1.129 107 I CB 1.741 39.719 38.000 -0.037 0.000 1.288 107 I HN 0.612 nan 8.210 nan 0.000 0.444 108 E N 4.343 124.521 120.200 -0.037 0.000 2.130 108 E HA 0.317 4.667 4.350 0.000 0.000 0.284 108 E C -0.177 176.488 176.600 0.109 0.000 1.018 108 E CA 0.056 56.474 56.400 0.031 0.000 0.817 108 E CB 1.546 31.261 29.700 0.025 0.000 1.078 108 E HN 0.542 nan 8.360 nan 0.000 0.396 109 S N 1.044 116.833 115.700 0.147 0.000 2.787 109 S HA -0.026 4.444 4.470 0.000 0.000 0.255 109 S C 1.529 176.224 174.600 0.159 0.000 1.051 109 S CA 0.160 58.444 58.200 0.140 0.000 1.124 109 S CB 0.551 63.818 63.200 0.112 0.000 1.104 109 S HN 0.600 nan 8.310 nan 0.000 0.623 110 T N 0.285 114.972 114.554 0.222 0.000 2.701 110 T HA 0.192 4.542 4.350 0.000 0.000 0.263 110 T C 1.835 176.637 174.700 0.171 0.000 1.040 110 T CA 1.526 63.764 62.100 0.231 0.000 1.147 110 T CB -0.762 68.331 68.868 0.374 0.000 0.865 110 T HN 0.838 nan 8.240 nan 0.000 0.426 111 G N 0.382 109.294 108.800 0.187 0.000 2.154 111 G HA2 -0.088 3.873 3.960 0.000 0.000 0.186 111 G HA3 -0.088 3.873 3.960 0.000 0.000 0.186 111 G C 0.325 175.253 174.900 0.048 0.000 1.000 111 G CA 0.070 45.236 45.100 0.110 0.000 0.664 111 G HN 0.485 nan 8.290 nan 0.000 0.513 112 L N -0.334 120.908 121.223 0.031 0.000 2.906 112 L HA 0.595 4.936 4.340 0.000 0.000 0.255 112 L C 0.319 176.714 176.870 -0.790 0.000 1.166 112 L CA -0.026 54.585 54.840 -0.383 0.000 0.977 112 L CB -0.103 41.619 42.059 -0.562 0.000 1.313 112 L HN 0.232 nan 8.230 nan 0.000 0.549 113 F N -2.195 117.815 119.950 0.100 0.000 2.556 113 F HA 0.237 4.765 4.527 0.000 0.000 0.384 113 F C 1.571 177.432 175.800 0.101 0.000 1.493 113 F CA -0.102 57.966 58.000 0.114 0.000 1.119 113 F CB 0.022 39.126 39.000 0.173 0.000 1.280 113 F HN -0.288 nan 8.300 nan 0.000 0.525 114 T N 0.248 114.892 114.554 0.151 0.000 2.737 114 T HA -0.048 4.303 4.350 0.000 0.000 0.265 114 T C 1.057 175.823 174.700 0.110 0.000 1.038 114 T CA 1.045 63.215 62.100 0.117 0.000 1.144 114 T CB -0.019 68.888 68.868 0.065 0.000 0.866 114 T HN 0.105 nan 8.240 nan 0.000 0.434 115 V N 2.551 122.520 119.914 0.091 0.000 2.557 115 V HA 0.111 4.231 4.120 0.000 0.000 0.301 115 V C 1.508 177.672 176.094 0.117 0.000 1.026 115 V CA -0.280 62.071 62.300 0.085 0.000 1.137 115 V CB 0.362 32.223 31.823 0.063 0.000 0.917 115 V HN 0.306 nan 8.190 nan 0.000 0.484 116 K N 3.309 123.768 120.400 0.098 0.000 2.103 116 K HA -0.189 4.131 4.320 0.000 0.000 0.207 116 K C 2.082 178.753 176.600 0.119 0.000 1.048 116 K CA 2.020 58.371 56.287 0.108 0.000 0.930 116 K CB -0.101 32.450 32.500 0.086 0.000 0.716 116 K HN 0.988 nan 8.250 nan 0.000 0.444 117 S N 0.113 115.876 115.700 0.104 0.000 2.406 117 S HA -0.010 4.460 4.470 0.000 0.000 0.228 117 S C 2.189 176.870 174.600 0.134 0.000 1.020 117 S CA 0.638 58.898 58.200 0.100 0.000 0.965 117 S CB -0.198 63.046 63.200 0.075 0.000 0.798 117 S HN 0.395 nan 8.310 nan 0.000 0.488 118 A N 2.666 125.587 122.820 0.169 0.000 1.851 118 A HA 0.178 4.499 4.320 0.000 0.000 0.216 118 A C 2.543 180.314 177.584 0.310 0.000 1.195 118 A CA 1.992 54.187 52.037 0.262 0.000 0.622 118 A CB -1.604 17.577 19.000 0.302 0.000 0.831 118 A HN 0.888 nan 8.150 nan 0.000 0.444 119 A N -0.960 122.051 122.820 0.319 0.000 2.125 119 A HA -0.119 4.201 4.320 0.000 0.000 0.219 119 A C 1.839 179.610 177.584 0.311 0.000 1.156 119 A CA 1.561 53.803 52.037 0.342 0.000 0.671 119 A CB -0.498 18.661 19.000 0.265 0.000 0.794 119 A HN 0.671 nan 8.150 nan 0.000 0.459 120 E N -0.567 119.756 120.200 0.204 0.000 2.418 120 E HA -0.050 4.300 4.350 0.000 0.000 0.197 120 E C 1.861 178.543 176.600 0.136 0.000 1.026 120 E CA 0.407 56.901 56.400 0.158 0.000 0.862 120 E CB -0.240 29.527 29.700 0.113 0.000 0.799 120 E HN 0.621 nan 8.360 nan 0.000 0.518 121 G N -0.188 108.676 108.800 0.107 0.000 2.498 121 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 121 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 121 G C 1.193 176.108 174.900 0.026 0.000 1.119 121 G CA 0.398 45.512 45.100 0.024 0.000 0.766 121 G HN 0.358 nan 8.290 nan 0.000 0.552 122 H N 0.319 119.464 119.070 0.125 0.000 2.357 122 H HA 0.043 4.599 4.556 0.000 0.000 0.301 122 H C 2.699 178.144 175.328 0.195 0.000 1.082 122 H CA 1.027 57.227 56.048 0.254 0.000 1.342 122 H CB -0.077 29.771 29.762 0.144 0.000 1.389 122 H HN 0.287 nan 8.280 nan 0.000 0.511 123 L N 0.350 121.704 121.223 0.217 0.000 2.042 123 L HA -0.202 4.139 4.340 0.000 0.000 0.210 123 L C 2.691 179.627 176.870 0.110 0.000 1.076 123 L CA 1.435 56.350 54.840 0.124 0.000 0.749 123 L CB -0.403 41.714 42.059 0.096 0.000 0.893 123 L HN 0.142 nan 8.230 nan 0.000 0.432 124 R N 0.628 121.187 120.500 0.099 0.000 2.280 124 R HA -0.066 4.274 4.340 0.000 0.000 0.207 124 R C 1.770 178.111 176.300 0.068 0.000 1.043 124 R CA 0.952 57.091 56.100 0.065 0.000 1.006 124 R CB -0.144 30.180 30.300 0.041 0.000 0.885 124 R HN 0.326 nan 8.270 nan 0.000 0.467 125 G N -1.129 107.744 108.800 0.121 0.000 3.233 125 G HA2 0.231 4.191 3.960 0.000 0.000 0.227 125 G HA3 0.231 4.191 3.960 0.000 0.000 0.227 125 G C 0.717 175.733 174.900 0.193 0.000 1.175 125 G CA 0.159 45.330 45.100 0.117 0.000 0.781 125 G HN 0.473 nan 8.290 nan 0.000 0.542 126 G N -1.252 107.647 108.800 0.165 0.000 2.157 126 G HA2 0.110 4.070 3.960 0.000 0.000 0.239 126 G HA3 0.110 4.070 3.960 0.000 0.000 0.239 126 G C 0.585 175.570 174.900 0.141 0.000 0.982 126 G CA 0.187 45.368 45.100 0.135 0.000 0.650 126 G HN 1.279 nan 8.290 nan 0.000 0.527 127 A N -0.579 122.345 122.820 0.174 0.000 2.332 127 A HA 0.817 5.138 4.320 0.000 0.000 0.258 127 A C 1.175 178.729 177.584 -0.051 0.000 1.087 127 A CA 1.045 53.066 52.037 -0.026 0.000 0.802 127 A CB 0.592 19.482 19.000 -0.183 0.000 1.042 127 A HN 0.624 nan 8.150 nan 0.000 0.489 128 R N -0.914 119.488 120.500 -0.164 0.000 2.310 128 R HA 0.177 4.517 4.340 0.000 0.000 0.199 128 R C -0.427 175.765 176.300 -0.179 0.000 0.891 128 R CA 0.483 56.485 56.100 -0.164 0.000 1.060 128 R CB 0.308 30.459 30.300 -0.249 0.000 1.188 128 R HN 0.577 nan 8.270 nan 0.000 0.607 129 K N 0.694 120.927 120.400 -0.279 0.000 2.501 129 K HA 0.356 4.676 4.320 0.000 0.000 0.252 129 K C -1.638 174.900 176.600 -0.105 0.000 0.934 129 K CA -0.696 55.492 56.287 -0.165 0.000 0.797 129 K CB 2.755 35.129 32.500 -0.211 0.000 1.270 129 K HN -0.138 nan 8.250 nan 0.000 0.431 130 V N 2.244 122.140 119.914 -0.031 0.000 2.540 130 V HA 0.411 4.531 4.120 0.000 0.000 0.302 130 V C -0.612 175.473 176.094 -0.015 0.000 1.035 130 V CA -0.920 61.341 62.300 -0.066 0.000 0.873 130 V CB 2.144 33.931 31.823 -0.060 0.000 0.992 130 V HN 0.434 nan 8.190 nan 0.000 0.428 131 V N 6.461 126.350 119.914 -0.042 0.000 2.350 131 V HA 0.453 4.573 4.120 0.000 0.000 0.285 131 V C -0.046 176.048 176.094 -0.001 0.000 1.014 131 V CA -0.361 61.931 62.300 -0.014 0.000 0.831 131 V CB 1.531 33.326 31.823 -0.047 0.000 1.000 131 V HN 0.671 nan 8.190 nan 0.000 0.433 132 I N 4.481 125.079 120.570 0.046 0.000 2.322 132 I HA 0.140 4.310 4.170 0.000 0.000 0.292 132 I C 1.238 177.421 176.117 0.111 0.000 1.060 132 I CA 0.041 61.388 61.300 0.078 0.000 1.309 132 I CB 1.499 39.560 38.000 0.102 0.000 1.415 132 I HN 0.715 nan 8.210 nan 0.000 0.492 133 S N 5.249 121.028 115.700 0.131 0.000 3.120 133 S HA 0.507 4.978 4.470 0.000 0.000 0.259 133 S C 0.208 174.979 174.600 0.284 0.000 1.191 133 S CA -0.145 58.193 58.200 0.231 0.000 1.257 133 S CB -0.447 62.890 63.200 0.228 0.000 0.964 133 S HN 0.783 nan 8.310 nan 0.000 0.473 134 A N 0.774 123.720 122.820 0.210 0.000 2.456 134 A HA 0.664 4.984 4.320 0.000 0.000 0.294 134 A C -3.446 174.199 177.584 0.103 0.000 1.057 134 A CA -1.446 50.667 52.037 0.127 0.000 0.623 134 A CB -0.044 18.999 19.000 0.073 0.000 1.338 134 A HN 0.254 nan 8.150 nan 0.000 0.464 135 P HA 0.462 nan 4.420 nan 0.000 0.274 135 P C -0.157 177.171 177.300 0.047 0.000 1.291 135 P CA 0.507 63.635 63.100 0.046 0.000 0.815 135 P CB 0.811 32.522 31.700 0.018 0.000 0.897 136 A N 3.663 126.516 122.820 0.056 0.000 2.287 136 A HA 0.639 4.959 4.320 0.000 0.000 0.273 136 A C 0.409 178.018 177.584 0.042 0.000 1.091 136 A CA -0.106 51.966 52.037 0.060 0.000 0.817 136 A CB 0.289 19.335 19.000 0.076 0.000 1.069 136 A HN 0.513 nan 8.150 nan 0.000 0.492 137 S N -1.038 114.689 115.700 0.045 0.000 2.599 137 S HA 0.706 5.176 4.470 0.000 0.000 0.294 137 S C 0.283 174.907 174.600 0.039 0.000 1.094 137 S CA 0.024 58.243 58.200 0.033 0.000 0.931 137 S CB 1.391 64.606 63.200 0.025 0.000 1.093 137 S HN 2.611 nan 8.310 nan 0.000 0.488 138 G N -0.068 108.750 108.800 0.030 0.000 2.203 138 G HA2 0.340 4.301 3.960 0.000 0.000 0.231 138 G HA3 0.340 4.301 3.960 0.000 0.000 0.231 138 G C 1.067 175.988 174.900 0.036 0.000 1.058 138 G CA 0.304 45.424 45.100 0.033 0.000 0.781 138 G HN 2.469 nan 8.290 nan 0.000 0.496 139 G N -1.856 106.961 108.800 0.029 0.000 2.137 139 G HA2 0.229 4.189 3.960 0.000 0.000 0.237 139 G HA3 0.229 4.189 3.960 0.000 0.000 0.237 139 G C 0.783 175.706 174.900 0.039 0.000 1.002 139 G CA 1.035 46.151 45.100 0.027 0.000 0.702 139 G HN 2.323 nan 8.290 nan 0.000 0.515 140 A N -0.470 122.377 122.820 0.044 0.000 2.371 140 A HA 0.710 5.030 4.320 0.000 0.000 0.257 140 A C 0.567 178.164 177.584 0.021 0.000 1.089 140 A CA 0.550 52.622 52.037 0.058 0.000 0.794 140 A CB 0.584 19.628 19.000 0.072 0.000 1.029 140 A HN 0.901 nan 8.150 nan 0.000 0.488 141 K N 1.121 121.534 120.400 0.022 0.000 2.276 141 K HA 0.385 4.705 4.320 0.000 0.000 0.283 141 K C -0.549 175.929 176.600 -0.204 0.000 1.044 141 K CA 0.304 56.524 56.287 -0.111 0.000 0.944 141 K CB 0.498 32.950 32.500 -0.079 0.000 1.012 141 K HN 0.559 nan 8.250 nan 0.000 0.472 142 T N 5.192 119.561 114.554 -0.309 0.000 2.767 142 T HA 0.441 4.791 4.350 0.000 0.000 0.284 142 T C -0.806 173.641 174.700 -0.423 0.000 0.973 142 T CA -0.280 61.681 62.100 -0.231 0.000 0.996 142 T CB 0.021 68.824 68.868 -0.109 0.000 0.927 142 T HN 0.313 nan 8.240 nan 0.000 0.456 143 F N 1.624 121.589 119.950 0.024 0.000 2.480 143 F HA 0.602 5.129 4.527 0.000 0.000 0.329 143 F C 0.017 175.802 175.800 -0.024 0.000 1.091 143 F CA -1.124 56.883 58.000 0.011 0.000 0.972 143 F CB 1.702 40.706 39.000 0.007 0.000 1.150 143 F HN 0.161 nan 8.300 nan 0.000 0.467 144 V N 4.911 124.908 119.914 0.139 0.000 2.340 144 V HA 0.194 4.314 4.120 0.000 0.000 0.277 144 V C -0.023 176.016 176.094 -0.092 0.000 1.017 144 V CA -0.902 61.406 62.300 0.014 0.000 0.820 144 V CB 0.894 32.709 31.823 -0.013 0.000 1.028 144 V HN 0.641 nan 8.190 nan 0.000 0.436 145 M N 2.853 122.342 119.600 -0.184 0.000 2.226 145 M HA 0.039 4.519 4.480 0.000 0.000 0.377 145 M C 1.549 177.498 176.300 -0.585 0.000 1.309 145 M CA 1.820 56.821 55.300 -0.499 0.000 0.874 145 M CB -0.751 31.619 32.600 -0.383 0.000 1.902 145 M HN 1.033 nan 8.290 nan 0.000 0.485 146 G N 2.748 110.924 108.800 -1.040 0.000 2.184 146 G HA2 -0.200 3.760 3.960 0.000 0.000 0.264 146 G HA3 -0.200 3.760 3.960 0.000 0.000 0.264 146 G C 0.562 175.241 174.900 -0.368 0.000 0.975 146 G CA 0.349 45.130 45.100 -0.531 0.000 0.642 146 G HN 0.579 nan 8.290 nan 0.000 0.536 147 V N 0.028 119.765 119.914 -0.295 0.000 3.371 147 V HA 0.259 4.379 4.120 0.000 0.000 0.246 147 V C 1.262 177.354 176.094 -0.002 0.000 1.303 147 V CA 1.524 63.670 62.300 -0.256 0.000 1.156 147 V CB 0.567 32.294 31.823 -0.160 0.000 0.929 147 V HN 0.806 nan 8.190 nan 0.000 0.459 148 N N -0.132 118.642 118.700 0.123 0.000 2.194 148 N HA -0.069 4.671 4.740 0.000 0.000 0.233 148 N C 0.882 176.653 175.510 0.435 0.000 1.392 148 N CA 0.205 53.403 53.050 0.247 0.000 0.790 148 N CB -0.743 37.844 38.487 0.165 0.000 1.291 148 N HN 0.567 nan 8.380 nan 0.000 0.518 149 H N -0.414 118.716 119.070 0.101 0.000 2.563 149 H HA 0.263 4.819 4.556 0.000 0.000 0.272 149 H C 0.142 175.428 175.328 -0.069 0.000 1.005 149 H CA 0.198 56.220 56.048 -0.043 0.000 1.171 149 H CB -0.310 29.213 29.762 -0.398 0.000 1.351 149 H HN 0.131 nan 8.280 nan 0.000 0.602 150 N N 0.611 119.297 118.700 -0.024 0.000 2.280 150 N HA -0.039 4.702 4.740 0.000 0.000 0.192 150 N C 0.550 176.149 175.510 0.148 0.000 1.109 150 N CA 0.021 53.052 53.050 -0.032 0.000 0.855 150 N CB 0.167 38.602 38.487 -0.086 0.000 0.974 150 N HN 0.322 nan 8.380 nan 0.000 0.482 151 N N 0.023 118.903 118.700 0.301 0.000 2.494 151 N HA -0.109 4.632 4.740 0.000 0.000 0.182 151 N C 0.091 175.859 175.510 0.429 0.000 1.076 151 N CA 0.081 53.329 53.050 0.330 0.000 0.908 151 N CB -0.271 38.412 38.487 0.328 0.000 0.967 151 N HN 0.287 nan 8.380 nan 0.000 0.449 152 Y N 2.329 122.806 120.300 0.294 0.000 2.632 152 Y HA 0.078 4.628 4.550 0.000 0.000 0.329 152 Y C 0.002 175.944 175.900 0.069 0.000 1.174 152 Y CA -0.574 57.589 58.100 0.104 0.000 1.469 152 Y CB -0.096 38.181 38.460 -0.305 0.000 1.242 152 Y HN -0.094 nan 8.280 nan 0.000 0.540 153 N N 8.418 126.810 118.700 -0.513 0.000 2.524 153 N HA 0.370 5.110 4.740 0.000 0.000 0.261 153 N C -2.461 172.605 175.510 -0.740 0.000 0.998 153 N CA -2.659 50.081 53.050 -0.516 0.000 0.915 153 N CB 1.866 40.268 38.487 -0.142 0.000 1.187 153 N HN 0.264 nan 8.380 nan 0.000 0.507 154 P HA -0.080 nan 4.420 nan 0.000 0.220 154 P C 0.797 177.929 177.300 -0.281 0.000 1.144 154 P CA 1.190 63.965 63.100 -0.541 0.000 0.800 154 P CB 0.386 31.903 31.700 -0.305 0.000 0.772 155 R N -1.489 118.908 120.500 -0.173 0.000 2.189 155 R HA 0.032 4.372 4.340 0.000 0.000 0.203 155 R C 1.789 178.206 176.300 0.195 0.000 1.012 155 R CA 0.635 56.742 56.100 0.011 0.000 1.015 155 R CB 0.046 30.346 30.300 -0.000 0.000 0.938 155 R HN 0.036 nan 8.270 nan 0.000 0.472 156 E N 0.278 120.537 120.200 0.099 0.000 2.162 156 E HA 0.027 4.377 4.350 0.000 0.000 0.193 156 E C -0.141 176.656 176.600 0.329 0.000 0.953 156 E CA 0.758 57.271 56.400 0.189 0.000 0.849 156 E CB 0.454 30.212 29.700 0.097 0.000 0.810 156 E HN 0.110 nan 8.360 nan 0.000 0.470 157 Q N 0.564 120.498 119.800 0.224 0.000 2.331 157 Q HA 0.273 4.613 4.340 0.000 0.000 0.257 157 Q C -0.266 175.854 176.000 0.200 0.000 0.957 157 Q CA -0.054 55.952 55.803 0.339 0.000 0.923 157 Q CB 1.142 30.202 28.738 0.536 0.000 1.212 157 Q HN 0.252 nan 8.270 nan 0.000 0.443 158 H N 0.173 119.352 119.070 0.181 0.000 2.521 158 H HA 0.237 4.793 4.556 0.000 0.000 0.267 158 H C -0.101 175.287 175.328 0.101 0.000 0.963 158 H CA 0.239 56.363 56.048 0.127 0.000 1.175 158 H CB 1.109 30.918 29.762 0.079 0.000 1.450 158 H HN 0.266 nan 8.280 nan 0.000 0.472 159 V N 3.491 123.541 119.914 0.227 0.000 2.328 159 V HA 0.368 4.488 4.120 0.000 0.000 0.278 159 V C -0.262 175.927 176.094 0.158 0.000 1.021 159 V CA -0.635 61.757 62.300 0.153 0.000 0.838 159 V CB 1.135 33.040 31.823 0.137 0.000 0.999 159 V HN 0.210 nan 8.190 nan 0.000 0.447 160 V N 2.506 122.508 119.914 0.147 0.000 3.103 160 V HA 0.899 5.019 4.120 0.000 0.000 0.318 160 V C -0.172 176.006 176.094 0.140 0.000 1.114 160 V CA -0.677 61.735 62.300 0.186 0.000 1.020 160 V CB 2.177 34.181 31.823 0.302 0.000 1.085 160 V HN 0.691 nan 8.190 nan 0.000 0.446 161 S N 0.538 116.323 115.700 0.141 0.000 2.500 161 S HA 0.451 4.921 4.470 0.000 0.000 0.301 161 S C 0.090 174.769 174.600 0.133 0.000 1.092 161 S CA -0.485 57.783 58.200 0.114 0.000 1.030 161 S CB 1.299 64.549 63.200 0.082 0.000 1.031 161 S HN 0.986 nan 8.310 nan 0.000 0.483 162 N N 3.173 121.943 118.700 0.117 0.000 2.322 162 N HA 0.439 5.180 4.740 0.000 0.000 0.216 162 N C 0.441 176.045 175.510 0.157 0.000 1.144 162 N CA 0.779 53.881 53.050 0.088 0.000 0.830 162 N CB -0.224 38.229 38.487 -0.057 0.000 1.034 162 N HN 1.035 nan 8.380 nan 0.000 0.484 163 A N -0.950 121.963 122.820 0.155 0.000 6.215 163 A HA -0.132 4.189 4.320 0.000 0.000 0.239 163 A C 0.340 178.042 177.584 0.197 0.000 2.274 163 A CA 0.428 52.548 52.037 0.140 0.000 0.700 163 A CB -2.091 16.971 19.000 0.102 0.000 0.946 163 A HN 0.830 nan 8.150 nan 0.000 0.354 164 S N -1.649 114.112 115.700 0.102 0.000 2.767 164 S HA 0.557 5.027 4.470 0.000 0.000 0.300 164 S C 1.465 176.035 174.600 -0.050 0.000 1.123 164 S CA 0.374 58.560 58.200 -0.024 0.000 0.992 164 S CB 0.949 64.115 63.200 -0.056 0.000 1.138 164 S HN 2.409 nan 8.310 nan 0.000 0.550 165 C N -0.733 118.429 119.300 -0.230 0.000 2.486 165 C HA 0.105 4.565 4.460 0.000 0.000 0.279 165 C C 2.541 177.456 174.990 -0.124 0.000 1.302 165 C CA 1.015 59.969 59.018 -0.106 0.000 1.720 165 C CB -2.111 25.586 27.740 -0.071 0.000 2.030 165 C HN 0.875 nan 8.230 nan 0.000 0.490 166 T N 1.585 116.069 114.554 -0.116 0.000 2.777 166 T HA -0.099 4.251 4.350 0.000 0.000 0.266 166 T C 1.907 176.488 174.700 -0.199 0.000 1.040 166 T CA 2.324 64.286 62.100 -0.230 0.000 1.141 166 T CB -0.658 68.185 68.868 -0.042 0.000 0.868 166 T HN 0.675 nan 8.240 nan 0.000 0.444 167 T N 2.573 117.067 114.554 -0.100 0.000 2.699 167 T HA -0.129 4.221 4.350 0.000 0.000 0.268 167 T C 1.956 176.615 174.700 -0.068 0.000 1.036 167 T CA 0.988 63.049 62.100 -0.065 0.000 1.147 167 T CB -0.374 68.481 68.868 -0.022 0.000 0.862 167 T HN 0.414 nan 8.240 nan 0.000 0.446 168 N N 0.222 118.894 118.700 -0.047 0.000 2.223 168 N HA -0.097 4.644 4.740 0.000 0.000 0.185 168 N C 2.168 177.608 175.510 -0.117 0.000 1.016 168 N CA 1.036 54.062 53.050 -0.039 0.000 0.863 168 N CB -0.289 38.237 38.487 0.066 0.000 0.983 168 N HN 0.411 nan 8.380 nan 0.000 0.429 169 C N 0.454 119.602 119.300 -0.254 0.000 2.486 169 C HA 0.086 4.546 4.460 0.000 0.000 0.279 169 C C 2.625 177.506 174.990 -0.182 0.000 1.302 169 C CA 0.027 58.868 59.018 -0.296 0.000 1.720 169 C CB -1.060 26.255 27.740 -0.709 0.000 2.030 169 C HN 0.323 nan 8.230 nan 0.000 0.490 170 L N 2.186 123.305 121.223 -0.173 0.000 2.072 170 L HA 0.189 4.530 4.340 0.000 0.000 0.205 170 L C 2.661 179.482 176.870 -0.081 0.000 1.079 170 L CA 2.452 57.225 54.840 -0.112 0.000 0.752 170 L CB -1.205 40.797 42.059 -0.095 0.000 0.906 170 L HN 0.355 nan 8.230 nan 0.000 0.436 171 A N 0.363 123.143 122.820 -0.068 0.000 1.873 171 A HA -0.149 4.171 4.320 0.000 0.000 0.218 171 A C 0.089 177.664 177.584 -0.015 0.000 1.193 171 A CA 2.166 54.182 52.037 -0.035 0.000 0.629 171 A CB -2.181 16.800 19.000 -0.032 0.000 0.826 171 A HN 0.449 nan 8.150 nan 0.000 0.447 172 P HA -0.105 nan 4.420 nan 0.000 0.221 172 P C 1.241 178.531 177.300 -0.017 0.000 1.145 172 P CA 0.614 63.692 63.100 -0.036 0.000 0.795 172 P CB 0.009 31.669 31.700 -0.067 0.000 0.775 173 L N -1.097 120.095 121.223 -0.052 0.000 2.034 173 L HA -0.085 4.255 4.340 0.000 0.000 0.203 173 L C 2.422 179.228 176.870 -0.107 0.000 1.074 173 L CA 1.582 56.363 54.840 -0.098 0.000 0.748 173 L CB -1.613 40.374 42.059 -0.119 0.000 0.905 173 L HN -0.158 nan 8.230 nan 0.000 0.439 174 V N -0.786 119.071 119.914 -0.094 0.000 2.332 174 V HA -0.353 3.767 4.120 0.000 0.000 0.248 174 V C 2.509 178.596 176.094 -0.012 0.000 1.055 174 V CA 1.995 64.239 62.300 -0.093 0.000 1.038 174 V CB -0.955 30.829 31.823 -0.065 0.000 0.651 174 V HN 0.581 nan 8.190 nan 0.000 0.450 175 H N 0.604 119.653 119.070 -0.035 0.000 2.289 175 H HA -0.193 4.363 4.556 0.000 0.000 0.296 175 H C 2.228 177.592 175.328 0.059 0.000 1.091 175 H CA 2.649 58.708 56.048 0.017 0.000 1.274 175 H CB -0.206 29.575 29.762 0.032 0.000 1.364 175 H HN 0.275 nan 8.280 nan 0.000 0.490 176 V N -0.015 119.987 119.914 0.148 0.000 2.970 176 V HA -0.068 4.052 4.120 0.000 0.000 0.260 176 V C 2.044 178.207 176.094 0.116 0.000 1.100 176 V CA 1.385 63.776 62.300 0.153 0.000 1.122 176 V CB -0.589 31.324 31.823 0.151 0.000 0.721 176 V HN 0.483 nan 8.190 nan 0.000 0.483 177 L N -0.523 120.724 121.223 0.040 0.000 2.109 177 L HA -0.034 4.307 4.340 0.000 0.000 0.207 177 L C 2.572 179.527 176.870 0.142 0.000 1.086 177 L CA 1.318 56.222 54.840 0.107 0.000 0.760 177 L CB -0.258 41.723 42.059 -0.130 0.000 0.910 177 L HN 0.293 nan 8.230 nan 0.000 0.437 178 V N -0.315 119.601 119.914 0.004 0.000 2.535 178 V HA -0.195 3.925 4.120 0.000 0.000 0.246 178 V C 2.419 178.457 176.094 -0.093 0.000 1.045 178 V CA 1.381 63.658 62.300 -0.037 0.000 1.058 178 V CB -0.208 31.569 31.823 -0.078 0.000 0.689 178 V HN 0.376 nan 8.190 nan 0.000 0.461 179 K N -0.119 120.192 120.400 -0.148 0.000 2.137 179 K HA -0.069 4.251 4.320 0.000 0.000 0.202 179 K C 1.779 178.302 176.600 -0.130 0.000 1.052 179 K CA 0.841 57.018 56.287 -0.184 0.000 0.961 179 K CB 0.126 32.457 32.500 -0.282 0.000 0.741 179 K HN 0.367 nan 8.250 nan 0.000 0.452 180 E N -0.229 119.929 120.200 -0.070 0.000 2.502 180 E HA -0.000 4.350 4.350 0.000 0.000 0.194 180 E C 0.663 177.007 176.600 -0.427 0.000 1.062 180 E CA 0.711 57.019 56.400 -0.153 0.000 0.867 180 E CB 0.483 30.212 29.700 0.047 0.000 0.888 180 E HN 0.580 nan 8.360 nan 0.000 0.510 181 G N 1.165 109.789 108.800 -0.294 0.000 2.149 181 G HA2 -0.290 3.671 3.960 0.000 0.000 0.235 181 G HA3 -0.290 3.671 3.960 0.000 0.000 0.235 181 G C 0.491 175.178 174.900 -0.354 0.000 1.018 181 G CA 0.350 45.271 45.100 -0.298 0.000 0.728 181 G HN 0.272 nan 8.290 nan 0.000 0.508 182 F N 0.627 120.591 119.950 0.023 0.000 2.262 182 F HA 0.440 4.967 4.527 0.000 0.000 0.292 182 F C 1.997 177.869 175.800 0.120 0.000 1.081 182 F CA 1.448 59.492 58.000 0.073 0.000 1.355 182 F CB -0.271 38.781 39.000 0.087 0.000 1.069 182 F HN 1.064 nan 8.300 nan 0.000 0.506 183 G N 1.049 110.022 108.800 0.288 0.000 2.707 183 G HA2 -0.052 3.909 3.960 0.000 0.000 0.686 183 G HA3 -0.052 3.909 3.960 0.000 0.000 0.686 183 G C -1.122 173.953 174.900 0.292 0.000 1.315 183 G CA -0.665 44.560 45.100 0.209 0.000 0.832 183 G HN 0.164 nan 8.290 nan 0.000 0.573 184 I N 1.061 121.758 120.570 0.212 0.000 2.503 184 I HA 0.302 4.472 4.170 0.000 0.000 0.282 184 I C 1.220 177.441 176.117 0.174 0.000 1.059 184 I CA -0.084 61.373 61.300 0.262 0.000 1.081 184 I CB 1.147 39.241 38.000 0.157 0.000 1.210 184 I HN 0.876 nan 8.210 nan 0.000 0.450 185 S N 2.956 118.759 115.700 0.172 0.000 2.436 185 S HA 0.073 4.543 4.470 0.000 0.000 0.228 185 S C 0.787 175.448 174.600 0.101 0.000 1.014 185 S CA 0.563 58.829 58.200 0.110 0.000 0.950 185 S CB 0.327 63.581 63.200 0.090 0.000 0.784 185 S HN 0.726 nan 8.310 nan 0.000 0.504 186 T N -1.004 113.630 114.554 0.133 0.000 2.907 186 T HA 0.575 4.926 4.350 0.000 0.000 0.344 186 T C -1.209 173.586 174.700 0.157 0.000 1.675 186 T CA -0.116 62.053 62.100 0.115 0.000 1.076 186 T CB 1.327 70.249 68.868 0.089 0.000 1.483 186 T HN 0.681 nan 8.240 nan 0.000 0.487 187 G N 1.588 110.464 108.800 0.126 0.000 2.718 187 G HA2 0.719 4.679 3.960 0.000 0.000 0.295 187 G HA3 0.719 4.679 3.960 0.000 0.000 0.295 187 G C -2.226 172.726 174.900 0.086 0.000 1.421 187 G CA -0.511 44.673 45.100 0.140 0.000 0.902 187 G HN 0.762 nan 8.290 nan 0.000 0.501 188 L N 0.620 121.890 121.223 0.079 0.000 2.422 188 L HA 0.802 5.142 4.340 0.000 0.000 0.264 188 L C -0.396 176.498 176.870 0.040 0.000 0.984 188 L CA -1.016 53.854 54.840 0.051 0.000 0.819 188 L CB 2.527 44.619 42.059 0.054 0.000 1.330 188 L HN 0.845 nan 8.230 nan 0.000 0.410 189 M N 0.757 120.371 119.600 0.024 0.000 2.433 189 M HA 0.653 5.133 4.480 0.000 0.000 0.290 189 M C -1.271 175.041 176.300 0.019 0.000 1.173 189 M CA -0.156 55.156 55.300 0.020 0.000 0.905 189 M CB 2.330 34.934 32.600 0.006 0.000 1.692 189 M HN 0.259 nan 8.290 nan 0.000 0.462 190 T N 1.209 115.787 114.554 0.040 0.000 2.918 190 T HA 0.708 5.058 4.350 0.000 0.000 0.286 190 T C -1.089 173.656 174.700 0.074 0.000 1.026 190 T CA -0.499 61.641 62.100 0.066 0.000 1.031 190 T CB 1.777 70.739 68.868 0.156 0.000 1.046 190 T HN 0.785 nan 8.240 nan 0.000 0.479 191 T N 2.036 116.647 114.554 0.096 0.000 2.840 191 T HA 0.476 4.826 4.350 0.000 0.000 0.287 191 T C -0.795 174.016 174.700 0.184 0.000 0.991 191 T CA -0.545 61.637 62.100 0.135 0.000 0.964 191 T CB 0.442 69.416 68.868 0.177 0.000 0.954 191 T HN 0.307 nan 8.240 nan 0.000 0.438 192 V N 7.492 127.483 119.914 0.128 0.000 2.387 192 V HA 0.329 4.449 4.120 0.000 0.000 0.260 192 V C 0.364 176.510 176.094 0.086 0.000 1.054 192 V CA -0.496 61.878 62.300 0.123 0.000 0.967 192 V CB 0.057 31.886 31.823 0.010 0.000 1.036 192 V HN 0.790 nan 8.190 nan 0.000 0.481 193 H N 3.003 122.102 119.070 0.049 0.000 2.538 193 H HA 0.428 4.984 4.556 0.000 0.000 0.353 193 H C -0.100 175.234 175.328 0.009 0.000 1.109 193 H CA -0.461 55.596 56.048 0.014 0.000 1.192 193 H CB 2.192 31.985 29.762 0.052 0.000 1.555 193 H HN 0.591 nan 8.280 nan 0.000 0.518 194 S N 2.930 118.424 115.700 -0.344 0.000 2.579 194 S HA 0.038 4.508 4.470 0.000 0.000 0.275 194 S C -0.471 174.151 174.600 0.037 0.000 1.345 194 S CA -0.365 57.696 58.200 -0.231 0.000 1.031 194 S CB -0.005 62.967 63.200 -0.380 0.000 0.892 194 S HN 0.458 nan 8.310 nan 0.000 0.529 195 Y N 0.438 120.785 120.300 0.079 0.000 2.300 195 Y HA 0.632 5.183 4.550 0.000 0.000 0.328 195 Y C 0.674 176.632 175.900 0.096 0.000 1.270 195 Y CA -0.937 57.227 58.100 0.106 0.000 1.352 195 Y CB -0.253 38.249 38.460 0.070 0.000 1.286 195 Y HN 0.631 nan 8.280 nan 0.000 0.536 196 T N -2.013 112.756 114.554 0.358 0.000 2.724 196 T HA 0.675 5.025 4.350 0.000 0.000 0.274 196 T C 0.856 175.674 174.700 0.197 0.000 0.984 196 T CA -0.603 61.636 62.100 0.233 0.000 1.024 196 T CB 1.022 69.994 68.868 0.173 0.000 1.320 196 T HN 0.894 nan 8.240 nan 0.000 0.555 197 A N 0.293 123.191 122.820 0.129 0.000 2.209 197 A HA 0.159 4.479 4.320 0.000 0.000 0.212 197 A C 1.970 179.597 177.584 0.071 0.000 1.158 197 A CA 1.377 53.471 52.037 0.094 0.000 0.742 197 A CB -1.313 17.729 19.000 0.070 0.000 0.790 197 A HN 1.008 nan 8.150 nan 0.000 0.472 198 T N -3.293 111.304 114.554 0.072 0.000 3.069 198 T HA 0.294 4.644 4.350 0.000 0.000 0.252 198 T C 0.579 175.307 174.700 0.047 0.000 1.053 198 T CA -0.146 61.985 62.100 0.051 0.000 0.964 198 T CB 0.037 68.929 68.868 0.040 0.000 1.005 198 T HN 0.384 nan 8.240 nan 0.000 0.532 199 Q N 1.154 120.987 119.800 0.056 0.000 2.221 199 Q HA 0.452 4.792 4.340 0.000 0.000 0.242 199 Q C -0.297 175.697 176.000 -0.009 0.000 0.940 199 Q CA -0.639 55.180 55.803 0.026 0.000 0.896 199 Q CB 0.989 29.744 28.738 0.028 0.000 1.226 199 Q HN 0.201 nan 8.270 nan 0.000 0.463 200 K N 0.456 120.839 120.400 -0.029 0.000 2.118 200 K HA 0.241 4.561 4.320 0.000 0.000 0.254 200 K C 0.706 177.260 176.600 -0.078 0.000 0.961 200 K CA -0.200 56.063 56.287 -0.039 0.000 0.876 200 K CB 1.441 33.926 32.500 -0.024 0.000 1.077 200 K HN 0.815 nan 8.250 nan 0.000 0.440 201 T N -2.352 112.159 114.554 -0.070 0.000 2.812 201 T HA -0.052 4.298 4.350 0.000 0.000 0.264 201 T C 1.260 175.917 174.700 -0.072 0.000 1.042 201 T CA 0.703 62.749 62.100 -0.090 0.000 1.140 201 T CB -0.354 68.478 68.868 -0.059 0.000 0.870 201 T HN 0.482 nan 8.240 nan 0.000 0.445 202 V N -1.305 118.580 119.914 -0.048 0.000 2.960 202 V HA 0.509 4.629 4.120 0.000 0.000 0.315 202 V C -1.040 175.033 176.094 -0.034 0.000 1.087 202 V CA -1.582 60.694 62.300 -0.039 0.000 0.982 202 V CB 1.542 33.348 31.823 -0.030 0.000 1.039 202 V HN 0.052 nan 8.190 nan 0.000 0.437 203 D N 2.383 122.765 120.400 -0.031 0.000 2.793 203 D HA 0.290 4.930 4.640 0.000 0.000 0.230 203 D C 0.461 176.741 176.300 -0.034 0.000 1.139 203 D CA 1.679 55.661 54.000 -0.031 0.000 0.838 203 D CB 0.792 41.572 40.800 -0.033 0.000 1.149 203 D HN 1.056 nan 8.370 nan 0.000 0.526 204 G N 0.755 109.537 108.800 -0.032 0.000 3.209 204 G HA2 0.517 4.477 3.960 0.000 0.000 0.236 204 G HA3 0.517 4.477 3.960 0.000 0.000 0.236 204 G C -0.824 174.053 174.900 -0.038 0.000 1.329 204 G CA -0.470 44.611 45.100 -0.031 0.000 1.015 204 G HN 0.318 nan 8.290 nan 0.000 0.571 205 V N 0.814 120.712 119.914 -0.028 0.000 2.350 205 V HA 0.594 4.714 4.120 0.000 0.000 0.276 205 V C 0.031 176.127 176.094 0.004 0.000 1.028 205 V CA -0.270 62.013 62.300 -0.029 0.000 0.860 205 V CB 1.042 32.850 31.823 -0.025 0.000 0.990 205 V HN 0.588 nan 8.190 nan 0.000 0.453 206 S N 3.531 119.244 115.700 0.022 0.000 2.356 206 S HA 0.189 4.659 4.470 0.000 0.000 0.171 206 S C 0.303 175.009 174.600 0.178 0.000 1.399 206 S CA -0.235 58.014 58.200 0.081 0.000 1.225 206 S CB 1.383 64.633 63.200 0.084 0.000 1.271 206 S HN 0.561 nan 8.310 nan 0.000 0.427 207 V N 4.668 124.680 119.914 0.164 0.000 3.380 207 V HA 0.122 4.242 4.120 0.000 0.000 0.268 207 V C 1.611 177.887 176.094 0.303 0.000 1.168 207 V CA 1.363 63.830 62.300 0.278 0.000 1.156 207 V CB -0.275 31.647 31.823 0.165 0.000 0.785 207 V HN 0.642 nan 8.190 nan 0.000 0.487 208 K N -0.134 120.371 120.400 0.175 0.000 2.190 208 K HA 0.123 4.443 4.320 0.000 0.000 0.202 208 K C 0.378 177.004 176.600 0.043 0.000 1.045 208 K CA 0.462 56.792 56.287 0.073 0.000 0.976 208 K CB 0.130 32.653 32.500 0.038 0.000 0.849 208 K HN 0.373 nan 8.250 nan 0.000 0.468 209 D N 0.060 120.523 120.400 0.105 0.000 2.477 209 D HA 0.062 4.702 4.640 0.000 0.000 0.239 209 D C 0.410 176.858 176.300 0.247 0.000 1.102 209 D CA -0.534 53.526 54.000 0.099 0.000 0.901 209 D CB 0.262 41.095 40.800 0.055 0.000 1.026 209 D HN -0.062 nan 8.370 nan 0.000 0.515 210 W N 2.665 123.961 121.300 -0.006 0.000 2.335 210 W HA -0.053 4.608 4.660 0.000 0.000 0.311 210 W C 2.016 178.535 176.519 -0.001 0.000 1.213 210 W CA 0.479 57.822 57.345 -0.003 0.000 1.274 210 W CB -0.607 28.852 29.460 -0.002 0.000 1.148 210 W HN 0.458 nan 8.180 nan 0.000 0.498 211 R N -0.568 120.074 120.500 0.236 0.000 2.152 211 R HA -0.087 4.253 4.340 0.000 0.000 0.232 211 R C 2.318 178.676 176.300 0.096 0.000 1.117 211 R CA 1.331 57.513 56.100 0.137 0.000 0.981 211 R CB -0.975 29.383 30.300 0.097 0.000 0.870 211 R HN 0.224 nan 8.270 nan 0.000 0.451 212 G N -0.732 108.123 108.800 0.092 0.000 2.650 212 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 212 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 212 G C 1.202 176.133 174.900 0.053 0.000 1.136 212 G CA 0.535 45.674 45.100 0.065 0.000 0.789 212 G HN 0.424 nan 8.290 nan 0.000 0.536 213 G N 0.110 108.943 108.800 0.055 0.000 2.777 213 G HA2 0.072 4.032 3.960 0.000 0.000 0.211 213 G HA3 0.072 4.032 3.960 0.000 0.000 0.211 213 G C 0.998 175.901 174.900 0.005 0.000 1.149 213 G CA -0.491 44.624 45.100 0.024 0.000 0.785 213 G HN 0.174 nan 8.290 nan 0.000 0.536 214 R N 0.550 121.060 120.500 0.016 0.000 2.774 214 R HA 0.323 4.663 4.340 0.000 0.000 0.269 214 R C 0.455 176.749 176.300 -0.009 0.000 1.068 214 R CA -0.046 56.056 56.100 0.005 0.000 1.180 214 R CB 0.007 30.321 30.300 0.023 0.000 1.077 214 R HN 0.077 nan 8.270 nan 0.000 0.513 215 A N 1.587 124.395 122.820 -0.019 0.000 2.513 215 A HA 0.200 4.521 4.320 0.000 0.000 0.274 215 A C 1.468 179.018 177.584 -0.057 0.000 1.115 215 A CA 0.683 52.696 52.037 -0.040 0.000 0.792 215 A CB -0.254 18.726 19.000 -0.033 0.000 1.053 215 A HN 0.823 nan 8.150 nan 0.000 0.515 216 A N 3.459 126.214 122.820 -0.108 0.000 1.892 216 A HA 0.059 4.379 4.320 0.000 0.000 0.218 216 A C 2.186 179.669 177.584 -0.169 0.000 1.188 216 A CA 2.094 54.034 52.037 -0.162 0.000 0.631 216 A CB -0.628 18.181 19.000 -0.317 0.000 0.822 216 A HN 1.743 nan 8.150 nan 0.000 0.447 217 A N -1.449 121.245 122.820 -0.211 0.000 2.238 217 A HA 0.467 4.787 4.320 0.000 0.000 0.208 217 A C 1.493 179.071 177.584 -0.010 0.000 1.177 217 A CA 0.385 52.362 52.037 -0.099 0.000 0.804 217 A CB -0.304 18.631 19.000 -0.108 0.000 0.823 217 A HN 0.435 nan 8.150 nan 0.000 0.482 218 L N -0.737 120.477 121.223 -0.015 0.000 2.766 218 L HA 0.268 4.608 4.340 0.000 0.000 0.242 218 L C -0.230 176.651 176.870 0.019 0.000 1.136 218 L CA -0.060 54.782 54.840 0.003 0.000 0.933 218 L CB 0.040 42.095 42.059 -0.007 0.000 1.241 218 L HN 0.294 nan 8.230 nan 0.000 0.522 219 N N -0.094 118.625 118.700 0.032 0.000 2.455 219 N HA 0.517 5.257 4.740 0.000 0.000 0.278 219 N C -1.065 174.488 175.510 0.072 0.000 1.291 219 N CA -0.521 52.557 53.050 0.047 0.000 0.780 219 N CB 2.934 41.448 38.487 0.046 0.000 1.520 219 N HN -0.142 nan 8.380 nan 0.000 0.486 220 I N 1.783 122.399 120.570 0.076 0.000 2.339 220 I HA 0.412 4.583 4.170 0.000 0.000 0.290 220 I C -0.282 175.931 176.117 0.160 0.000 0.994 220 I CA -0.401 60.965 61.300 0.110 0.000 1.191 220 I CB 1.045 39.075 38.000 0.052 0.000 1.343 220 I HN 0.251 nan 8.210 nan 0.000 0.458 221 I N 8.195 128.884 120.570 0.198 0.000 2.437 221 I HA 0.336 4.507 4.170 0.000 0.000 0.279 221 I C -2.426 173.787 176.117 0.160 0.000 1.028 221 I CA -2.026 59.372 61.300 0.163 0.000 1.142 221 I CB 1.195 39.262 38.000 0.112 0.000 1.266 221 I HN 0.211 nan 8.210 nan 0.000 0.461 222 P HA 0.121 nan 4.420 nan 0.000 0.268 222 P C -0.319 176.917 177.300 -0.106 0.000 1.205 222 P CA 0.191 63.240 63.100 -0.085 0.000 0.771 222 P CB 0.996 32.669 31.700 -0.046 0.000 0.858 223 S N 0.621 116.201 115.700 -0.200 0.000 2.615 223 S HA 0.686 5.156 4.470 0.000 0.000 0.269 223 S C -1.004 173.504 174.600 -0.153 0.000 1.161 223 S CA -0.519 57.606 58.200 -0.125 0.000 0.817 223 S CB 0.845 63.999 63.200 -0.077 0.000 1.131 223 S HN 0.507 nan 8.310 nan 0.000 0.467 224 T N -0.162 114.326 114.554 -0.110 0.000 2.952 224 T HA 0.782 5.132 4.350 0.000 0.000 0.286 224 T C -0.293 174.349 174.700 -0.095 0.000 1.024 224 T CA -0.570 61.468 62.100 -0.104 0.000 1.029 224 T CB 1.553 70.372 68.868 -0.082 0.000 1.094 224 T HN 0.563 nan 8.240 nan 0.000 0.515 225 T N -0.677 113.826 114.554 -0.084 0.000 2.916 225 T HA 0.639 4.989 4.350 0.000 0.000 0.305 225 T C 0.809 175.475 174.700 -0.057 0.000 1.119 225 T CA -0.178 61.877 62.100 -0.075 0.000 1.008 225 T CB 1.438 70.263 68.868 -0.072 0.000 1.129 225 T HN 0.936 nan 8.240 nan 0.000 0.480 226 G N 0.671 109.441 108.800 -0.050 0.000 3.192 226 G HA2 0.418 4.378 3.960 0.000 0.000 0.239 226 G HA3 0.418 4.378 3.960 0.000 0.000 0.239 226 G C 1.480 176.360 174.900 -0.034 0.000 1.084 226 G CA 0.657 45.734 45.100 -0.038 0.000 0.784 226 G HN 0.849 nan 8.290 nan 0.000 0.540 227 A N 1.536 124.331 122.820 -0.040 0.000 1.892 227 A HA 0.103 4.423 4.320 0.000 0.000 0.218 227 A C 2.753 180.317 177.584 -0.034 0.000 1.188 227 A CA 2.548 54.561 52.037 -0.040 0.000 0.631 227 A CB -0.824 18.147 19.000 -0.048 0.000 0.822 227 A HN 0.767 nan 8.150 nan 0.000 0.447 228 A N -0.774 122.028 122.820 -0.030 0.000 1.835 228 A HA -0.177 4.143 4.320 0.000 0.000 0.215 228 A C 2.045 179.618 177.584 -0.017 0.000 1.199 228 A CA 2.093 54.116 52.037 -0.023 0.000 0.615 228 A CB -0.739 18.251 19.000 -0.017 0.000 0.838 228 A HN 0.508 nan 8.150 nan 0.000 0.444 229 K N -0.866 119.524 120.400 -0.016 0.000 2.128 229 K HA -0.330 3.990 4.320 0.000 0.000 0.220 229 K C 2.037 178.629 176.600 -0.014 0.000 1.049 229 K CA 2.054 58.333 56.287 -0.014 0.000 0.948 229 K CB -0.387 32.103 32.500 -0.017 0.000 0.742 229 K HN 0.509 nan 8.250 nan 0.000 0.465 230 A N 0.047 122.857 122.820 -0.017 0.000 2.066 230 A HA -0.044 4.276 4.320 0.000 0.000 0.218 230 A C 2.161 179.736 177.584 -0.016 0.000 1.157 230 A CA 1.087 53.115 52.037 -0.016 0.000 0.670 230 A CB -0.197 18.794 19.000 -0.016 0.000 0.804 230 A HN 0.148 nan 8.150 nan 0.000 0.453 231 V N 0.127 120.032 119.914 -0.015 0.000 2.282 231 V HA -0.258 3.862 4.120 0.000 0.000 0.249 231 V C 2.832 178.924 176.094 -0.004 0.000 1.057 231 V CA 2.118 64.412 62.300 -0.010 0.000 1.032 231 V CB -1.377 30.439 31.823 -0.013 0.000 0.645 231 V HN 0.603 nan 8.190 nan 0.000 0.447 232 G N -1.288 107.510 108.800 -0.004 0.000 2.475 232 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 232 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 232 G C 1.609 176.506 174.900 -0.004 0.000 1.125 232 G CA 1.161 46.261 45.100 -0.000 0.000 0.755 232 G HN 0.408 nan 8.290 nan 0.000 0.565 233 M N -0.326 119.267 119.600 -0.012 0.000 2.086 233 M HA -0.060 4.420 4.480 0.000 0.000 0.261 233 M C 2.577 178.860 176.300 -0.029 0.000 1.067 233 M CA 1.188 56.473 55.300 -0.024 0.000 1.116 233 M CB -0.134 32.446 32.600 -0.033 0.000 1.348 233 M HN 0.162 nan 8.290 nan 0.000 0.407 234 V N -0.325 119.577 119.914 -0.020 0.000 2.878 234 V HA 0.012 4.132 4.120 0.000 0.000 0.250 234 V C 0.880 176.990 176.094 0.025 0.000 1.075 234 V CA 0.913 63.208 62.300 -0.010 0.000 1.096 234 V CB 0.215 32.036 31.823 -0.004 0.000 0.724 234 V HN 0.303 nan 8.190 nan 0.000 0.467 235 I N 0.908 121.494 120.570 0.027 0.000 2.623 235 I HA 0.244 4.414 4.170 0.000 0.000 0.275 235 I C -2.119 174.011 176.117 0.022 0.000 1.108 235 I CA -1.385 59.939 61.300 0.040 0.000 1.120 235 I CB 1.990 40.020 38.000 0.051 0.000 1.249 235 I HN 0.093 nan 8.210 nan 0.000 0.500 236 P HA -0.099 nan 4.420 nan 0.000 0.229 236 P C 1.723 179.030 177.300 0.012 0.000 1.160 236 P CA 0.758 63.865 63.100 0.011 0.000 0.777 236 P CB 0.320 32.026 31.700 0.009 0.000 0.814 237 S N 0.079 115.787 115.700 0.014 0.000 2.400 237 S HA -0.202 4.268 4.470 0.000 0.000 0.234 237 S C 1.724 176.333 174.600 0.015 0.000 1.049 237 S CA 2.361 60.568 58.200 0.012 0.000 1.039 237 S CB -1.283 61.922 63.200 0.008 0.000 0.856 237 S HN 0.364 nan 8.310 nan 0.000 0.465 238 T N -1.396 113.168 114.554 0.016 0.000 3.134 238 T HA 0.338 4.688 4.350 0.000 0.000 0.260 238 T C 0.318 175.028 174.700 0.016 0.000 1.027 238 T CA -0.384 61.727 62.100 0.019 0.000 0.913 238 T CB -0.189 68.689 68.868 0.016 0.000 1.046 238 T HN 0.384 nan 8.240 nan 0.000 0.553 239 Q N 1.096 120.903 119.800 0.012 0.000 2.269 239 Q HA 0.367 4.707 4.340 0.000 0.000 0.300 239 Q C 1.323 177.329 176.000 0.011 0.000 1.070 239 Q CA 1.357 57.166 55.803 0.009 0.000 0.957 239 Q CB -0.127 28.615 28.738 0.006 0.000 1.131 239 Q HN 0.719 nan 8.270 nan 0.000 0.377 240 G N 3.326 112.132 108.800 0.009 0.000 2.225 240 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 240 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 240 G C 0.336 175.246 174.900 0.018 0.000 1.024 240 G CA 0.623 45.729 45.100 0.010 0.000 0.784 240 G HN 0.676 nan 8.290 nan 0.000 0.507 241 K N -1.154 119.260 120.400 0.023 0.000 2.387 241 K HA 0.491 4.811 4.320 0.000 0.000 0.203 241 K C 0.453 177.078 176.600 0.041 0.000 1.030 241 K CA 0.027 56.335 56.287 0.036 0.000 1.099 241 K CB 0.777 33.303 32.500 0.045 0.000 0.863 241 K HN 0.389 nan 8.250 nan 0.000 0.529 242 L N -0.500 120.739 121.223 0.027 0.000 2.434 242 L HA 0.421 4.762 4.340 0.000 0.000 0.260 242 L C -0.558 176.319 176.870 0.012 0.000 0.983 242 L CA -0.497 54.358 54.840 0.024 0.000 0.820 242 L CB 2.638 44.706 42.059 0.015 0.000 1.361 242 L HN -0.151 nan 8.230 nan 0.000 0.410 243 T N 0.310 114.871 114.554 0.010 0.000 2.693 243 T HA 0.826 5.176 4.350 0.000 0.000 0.304 243 T C -1.223 173.473 174.700 -0.007 0.000 1.471 243 T CA 0.139 62.237 62.100 -0.003 0.000 0.993 243 T CB 1.922 70.787 68.868 -0.005 0.000 1.554 243 T HN 0.949 nan 8.240 nan 0.000 0.496 244 G N 0.518 109.305 108.800 -0.022 0.000 2.430 244 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 244 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 244 G C -1.613 173.249 174.900 -0.063 0.000 1.330 244 G CA -0.198 44.883 45.100 -0.031 0.000 0.813 244 G HN 1.046 nan 8.290 nan 0.000 0.487 245 M N -1.454 118.093 119.600 -0.088 0.000 2.683 245 M HA 0.905 5.385 4.480 0.000 0.000 0.274 245 M C -0.945 175.243 176.300 -0.187 0.000 1.272 245 M CA -1.107 54.095 55.300 -0.162 0.000 0.833 245 M CB 2.067 34.527 32.600 -0.234 0.000 1.708 245 M HN 1.604 nan 8.290 nan 0.000 0.463 246 A N 1.035 123.700 122.820 -0.259 0.000 2.386 246 A HA 0.903 5.223 4.320 0.000 0.000 0.311 246 A C -1.960 175.437 177.584 -0.312 0.000 1.068 246 A CA -0.515 51.415 52.037 -0.178 0.000 0.743 246 A CB 1.160 20.095 19.000 -0.107 0.000 1.258 246 A HN 0.686 nan 8.150 nan 0.000 0.429 247 F N 1.525 121.500 119.950 0.042 0.000 2.482 247 F HA 0.520 5.047 4.527 0.000 0.000 0.331 247 F C 0.736 176.584 175.800 0.081 0.000 1.115 247 F CA -0.355 57.674 58.000 0.048 0.000 0.955 247 F CB 1.968 40.990 39.000 0.037 0.000 1.136 247 F HN 0.454 nan 8.300 nan 0.000 0.452 248 R N 3.144 123.800 120.500 0.260 0.000 2.255 248 R HA 0.621 4.961 4.340 0.000 0.000 0.326 248 R C -0.836 175.591 176.300 0.213 0.000 0.986 248 R CA -0.638 55.602 56.100 0.233 0.000 0.847 248 R CB 1.725 32.146 30.300 0.201 0.000 1.111 248 R HN 0.555 nan 8.270 nan 0.000 0.452 249 V N 0.325 120.351 119.914 0.187 0.000 2.919 249 V HA 0.581 4.701 4.120 0.000 0.000 0.316 249 V C -2.496 173.715 176.094 0.196 0.000 1.077 249 V CA -2.871 59.519 62.300 0.150 0.000 0.977 249 V CB 2.147 34.022 31.823 0.087 0.000 1.039 249 V HN 0.490 nan 8.190 nan 0.000 0.441 250 P HA 0.260 nan 4.420 nan 0.000 0.237 250 P C -0.358 177.060 177.300 0.198 0.000 1.788 250 P CA 0.356 63.668 63.100 0.353 0.000 1.061 250 P CB -0.696 31.134 31.700 0.218 0.000 1.967 251 T N -2.592 111.936 114.554 -0.044 0.000 2.916 251 T HA 0.622 4.972 4.350 0.000 0.000 0.298 251 T C 0.853 175.179 174.700 -0.624 0.000 1.031 251 T CA -0.801 61.165 62.100 -0.224 0.000 0.993 251 T CB 2.108 70.898 68.868 -0.130 0.000 1.045 251 T HN -0.031 nan 8.240 nan 0.000 0.454 252 A N 1.454 123.932 122.820 -0.570 0.000 2.123 252 A HA 0.391 4.711 4.320 0.000 0.000 0.214 252 A C 0.634 177.985 177.584 -0.387 0.000 1.152 252 A CA 0.710 52.355 52.037 -0.654 0.000 0.728 252 A CB -0.459 18.354 19.000 -0.312 0.000 0.814 252 A HN 0.883 nan 8.150 nan 0.000 0.464 253 D N -3.414 116.806 120.400 -0.301 0.000 2.671 253 D HA 0.430 5.071 4.640 0.000 0.000 0.273 253 D C -0.933 175.247 176.300 -0.199 0.000 1.264 253 D CA 0.352 54.219 54.000 -0.221 0.000 0.788 253 D CB 1.427 42.107 40.800 -0.201 0.000 1.324 253 D HN 0.431 nan 8.370 nan 0.000 0.424 254 V N 0.111 119.920 119.914 -0.175 0.000 3.576 254 V HA 0.074 4.194 4.120 0.000 0.000 0.511 254 V C -0.433 175.470 176.094 -0.319 0.000 0.682 254 V CA 0.674 62.867 62.300 -0.178 0.000 2.064 254 V CB -1.021 30.781 31.823 -0.035 0.000 2.487 254 V HN 0.717 nan 8.190 nan 0.000 0.511 255 S N 0.744 116.130 115.700 -0.523 0.000 2.656 255 S HA 0.895 5.365 4.470 0.000 0.000 0.273 255 S C -0.688 173.470 174.600 -0.738 0.000 1.168 255 S CA -0.074 57.724 58.200 -0.670 0.000 0.817 255 S CB 2.311 64.933 63.200 -0.964 0.000 1.146 255 S HN 2.057 nan 8.310 nan 0.000 0.475 256 V N 0.678 120.300 119.914 -0.487 0.000 3.049 256 V HA 0.799 4.919 4.120 0.000 0.000 0.309 256 V C -1.599 174.456 176.094 -0.064 0.000 1.148 256 V CA -0.472 61.581 62.300 -0.412 0.000 0.990 256 V CB 1.967 33.174 31.823 -1.026 0.000 1.039 256 V HN 0.714 nan 8.190 nan 0.000 0.430 257 V N 4.043 123.950 119.914 -0.011 0.000 2.472 257 V HA 0.522 4.642 4.120 0.000 0.000 0.290 257 V C -0.668 175.384 176.094 -0.070 0.000 1.037 257 V CA -0.244 62.062 62.300 0.010 0.000 0.908 257 V CB 1.693 33.526 31.823 0.017 0.000 0.985 257 V HN 0.974 nan 8.190 nan 0.000 0.454 258 D N 4.054 124.435 120.400 -0.031 0.000 2.464 258 D HA 0.379 5.019 4.640 0.000 0.000 0.243 258 D C -1.041 175.260 176.300 0.002 0.000 1.104 258 D CA -0.334 53.650 54.000 -0.027 0.000 0.883 258 D CB 1.339 42.130 40.800 -0.014 0.000 1.050 258 D HN 0.312 nan 8.370 nan 0.000 0.524 259 L N 3.375 124.603 121.223 0.007 0.000 2.272 259 L HA 0.557 4.897 4.340 0.000 0.000 0.289 259 L C -0.670 176.251 176.870 0.084 0.000 1.032 259 L CA -0.063 54.793 54.840 0.028 0.000 0.810 259 L CB 1.648 43.699 42.059 -0.014 0.000 1.205 259 L HN 0.218 nan 8.230 nan 0.000 0.422 260 T N 6.803 121.404 114.554 0.079 0.000 2.809 260 T HA 0.613 4.963 4.350 0.000 0.000 0.296 260 T C -0.794 173.973 174.700 0.112 0.000 1.015 260 T CA -0.118 61.997 62.100 0.024 0.000 0.954 260 T CB 0.226 69.034 68.868 -0.100 0.000 0.950 260 T HN 0.424 nan 8.240 nan 0.000 0.450 261 F N 1.672 121.543 119.950 -0.132 0.000 2.629 261 F HA 0.849 5.376 4.527 0.000 0.000 0.316 261 F C -1.630 174.167 175.800 -0.004 0.000 1.081 261 F CA -2.069 55.912 58.000 -0.032 0.000 0.954 261 F CB 0.928 39.938 39.000 0.017 0.000 1.337 261 F HN 0.321 nan 8.300 nan 0.000 0.474 262 I N 2.435 122.944 120.570 -0.102 0.000 2.404 262 I HA 0.651 4.822 4.170 0.000 0.000 0.293 262 I C 0.242 176.331 176.117 -0.047 0.000 0.992 262 I CA -0.907 60.300 61.300 -0.156 0.000 1.149 262 I CB 1.645 39.670 38.000 0.041 0.000 1.315 262 I HN 0.999 nan 8.210 nan 0.000 0.446 263 A N 3.914 126.690 122.820 -0.073 0.000 2.259 263 A HA 0.352 4.673 4.320 0.000 0.000 0.278 263 A C 0.938 178.626 177.584 0.173 0.000 1.107 263 A CA -0.124 52.029 52.037 0.193 0.000 0.828 263 A CB 0.612 19.807 19.000 0.324 0.000 1.111 263 A HN 0.717 nan 8.150 nan 0.000 0.498 264 T N -0.891 113.785 114.554 0.203 0.000 3.051 264 T HA 0.141 4.491 4.350 0.000 0.000 0.255 264 T C 0.787 175.554 174.700 0.111 0.000 1.085 264 T CA 0.933 63.113 62.100 0.133 0.000 1.109 264 T CB -0.295 68.642 68.868 0.114 0.000 0.921 264 T HN 0.789 nan 8.240 nan 0.000 0.488 265 R N -0.088 120.499 120.500 0.145 0.000 2.869 265 R HA 0.591 4.931 4.340 0.000 0.000 0.263 265 R C -1.831 174.563 176.300 0.157 0.000 1.066 265 R CA -0.955 55.216 56.100 0.119 0.000 0.960 265 R CB 0.651 31.004 30.300 0.087 0.000 1.221 265 R HN -0.197 nan 8.270 nan 0.000 0.474 266 D N 1.446 121.921 120.400 0.125 0.000 2.343 266 D HA 0.265 4.906 4.640 0.000 0.000 0.255 266 D C -0.341 176.069 176.300 0.184 0.000 1.187 266 D CA 0.368 54.453 54.000 0.141 0.000 0.875 266 D CB 1.567 42.422 40.800 0.091 0.000 1.136 266 D HN 0.592 nan 8.370 nan 0.000 0.469 267 T N -0.747 113.964 114.554 0.263 0.000 2.604 267 T HA 0.731 5.081 4.350 0.000 0.000 0.267 267 T C -0.074 174.759 174.700 0.221 0.000 0.923 267 T CA -0.863 61.375 62.100 0.231 0.000 1.077 267 T CB 1.141 70.123 68.868 0.190 0.000 1.392 267 T HN 0.317 nan 8.240 nan 0.000 0.531 268 S N -0.970 114.784 115.700 0.091 0.000 2.588 268 S HA 0.559 5.029 4.470 0.000 0.000 0.275 268 S C 0.598 175.092 174.600 -0.176 0.000 1.130 268 S CA -0.751 57.498 58.200 0.081 0.000 0.855 268 S CB 1.407 64.657 63.200 0.083 0.000 1.116 268 S HN 0.507 nan 8.310 nan 0.000 0.472 269 I N 1.538 122.042 120.570 -0.109 0.000 2.264 269 I HA -0.083 4.088 4.170 0.000 0.000 0.248 269 I C 2.122 178.147 176.117 -0.152 0.000 1.111 269 I CA 1.610 62.778 61.300 -0.220 0.000 1.382 269 I CB -0.602 37.401 38.000 0.005 0.000 1.060 269 I HN 0.683 nan 8.210 nan 0.000 0.418 270 K N 0.571 120.933 120.400 -0.064 0.000 2.113 270 K HA -0.209 4.112 4.320 0.000 0.000 0.208 270 K C 1.983 178.543 176.600 -0.067 0.000 1.047 270 K CA 1.797 58.059 56.287 -0.040 0.000 0.928 270 K CB -0.369 32.130 32.500 -0.002 0.000 0.716 270 K HN 0.565 nan 8.250 nan 0.000 0.446 271 E N 0.046 120.195 120.200 -0.085 0.000 2.076 271 E HA -0.029 4.322 4.350 0.000 0.000 0.190 271 E C 2.209 178.710 176.600 -0.165 0.000 0.979 271 E CA 0.498 56.871 56.400 -0.044 0.000 0.807 271 E CB -0.110 29.632 29.700 0.070 0.000 0.761 271 E HN 0.213 nan 8.360 nan 0.000 0.454 272 I N 1.715 122.018 120.570 -0.445 0.000 2.163 272 I HA -0.288 3.882 4.170 0.000 0.000 0.243 272 I C 2.354 178.231 176.117 -0.400 0.000 1.085 272 I CA 1.584 62.478 61.300 -0.677 0.000 1.347 272 I CB -0.268 37.290 38.000 -0.735 0.000 1.044 272 I HN 0.082 nan 8.210 nan 0.000 0.408 273 D N 0.923 121.171 120.400 -0.253 0.000 2.123 273 D HA -0.209 4.431 4.640 0.000 0.000 0.196 273 D C 2.139 178.337 176.300 -0.171 0.000 0.992 273 D CA 1.589 55.504 54.000 -0.142 0.000 0.833 273 D CB 0.064 40.867 40.800 0.005 0.000 0.954 273 D HN 0.328 nan 8.370 nan 0.000 0.455 274 A N 0.323 123.068 122.820 -0.124 0.000 1.929 274 A HA 0.150 4.470 4.320 0.000 0.000 0.216 274 A C 2.380 179.921 177.584 -0.071 0.000 1.176 274 A CA 1.784 53.771 52.037 -0.084 0.000 0.628 274 A CB -1.043 17.940 19.000 -0.028 0.000 0.816 274 A HN 0.342 nan 8.150 nan 0.000 0.444 275 A N 0.114 122.903 122.820 -0.051 0.000 1.865 275 A HA -0.112 4.209 4.320 0.000 0.000 0.217 275 A C 2.178 179.722 177.584 -0.067 0.000 1.191 275 A CA 1.638 53.688 52.037 0.022 0.000 0.623 275 A CB -0.774 18.321 19.000 0.158 0.000 0.826 275 A HN 0.468 nan 8.150 nan 0.000 0.444 276 L N -0.797 120.293 121.223 -0.221 0.000 1.956 276 L HA -0.283 4.057 4.340 0.000 0.000 0.216 276 L C 2.636 179.393 176.870 -0.189 0.000 1.073 276 L CA 2.230 56.883 54.840 -0.312 0.000 0.762 276 L CB -0.571 41.053 42.059 -0.724 0.000 0.889 276 L HN 0.335 nan 8.230 nan 0.000 0.433 277 K N -0.396 119.851 120.400 -0.254 0.000 2.089 277 K HA -0.289 4.031 4.320 0.000 0.000 0.210 277 K C 2.214 178.860 176.600 0.076 0.000 1.048 277 K CA 2.079 58.210 56.287 -0.261 0.000 0.926 277 K CB -0.262 31.855 32.500 -0.639 0.000 0.714 277 K HN 0.189 nan 8.250 nan 0.000 0.448 278 R N 0.473 120.981 120.500 0.013 0.000 2.115 278 R HA -0.019 4.321 4.340 0.000 0.000 0.226 278 R C 2.038 178.356 176.300 0.030 0.000 1.100 278 R CA 1.188 57.323 56.100 0.058 0.000 0.980 278 R CB -0.136 30.201 30.300 0.061 0.000 0.875 278 R HN 0.175 nan 8.270 nan 0.000 0.445 279 A N 0.141 122.929 122.820 -0.053 0.000 2.015 279 A HA -0.082 4.239 4.320 0.000 0.000 0.219 279 A C 2.070 179.528 177.584 -0.210 0.000 1.163 279 A CA 1.605 53.472 52.037 -0.283 0.000 0.646 279 A CB -0.438 18.309 19.000 -0.421 0.000 0.806 279 A HN 0.441 nan 8.150 nan 0.000 0.448 280 S N 0.218 115.897 115.700 -0.036 0.000 2.370 280 S HA -0.157 4.313 4.470 0.000 0.000 0.226 280 S C 1.684 176.297 174.600 0.021 0.000 1.033 280 S CA 1.663 59.887 58.200 0.040 0.000 1.011 280 S CB -0.187 63.153 63.200 0.234 0.000 0.852 280 S HN 0.689 nan 8.310 nan 0.000 0.457 281 K N 0.594 121.023 120.400 0.048 0.000 2.404 281 K HA 0.151 4.471 4.320 0.000 0.000 0.194 281 K C 0.839 177.464 176.600 0.042 0.000 1.023 281 K CA 0.569 56.884 56.287 0.048 0.000 1.094 281 K CB 0.325 32.870 32.500 0.075 0.000 0.841 281 K HN 0.362 nan 8.250 nan 0.000 0.523 282 T N -0.382 114.188 114.554 0.027 0.000 1.850 282 T HA 0.007 4.357 4.350 0.000 0.000 0.176 282 T C 1.440 176.184 174.700 0.073 0.000 0.702 282 T CA -0.255 61.899 62.100 0.089 0.000 1.184 282 T CB -0.753 68.244 68.868 0.215 0.000 3.221 282 T HN 0.227 nan 8.240 nan 0.000 0.405 283 Y N 0.481 120.806 120.300 0.042 0.000 2.457 283 Y HA 0.386 4.936 4.550 0.000 0.000 0.292 283 Y C 1.740 177.653 175.900 0.022 0.000 1.125 283 Y CA 0.343 58.466 58.100 0.038 0.000 1.254 283 Y CB -0.413 38.079 38.460 0.054 0.000 1.012 283 Y HN 0.028 nan 8.280 nan 0.000 0.555 284 M N 1.512 120.886 119.600 -0.377 0.000 2.549 284 M HA 0.173 4.653 4.480 0.000 0.000 0.273 284 M C 0.047 176.262 176.300 -0.143 0.000 1.213 284 M CA -0.148 54.991 55.300 -0.268 0.000 0.976 284 M CB -0.383 31.986 32.600 -0.385 0.000 1.457 284 M HN 0.150 nan 8.290 nan 0.000 0.485 285 K N 1.609 121.958 120.400 -0.084 0.000 2.484 285 K HA -0.080 4.241 4.320 0.000 0.000 0.280 285 K C 0.329 176.910 176.600 -0.032 0.000 1.013 285 K CA 0.842 57.105 56.287 -0.040 0.000 1.029 285 K CB 0.265 32.760 32.500 -0.009 0.000 0.902 285 K HN 0.356 nan 8.250 nan 0.000 0.481 286 N N 1.496 120.183 118.700 -0.021 0.000 2.955 286 N HA -0.242 4.498 4.740 0.000 0.000 0.230 286 N C 0.311 175.810 175.510 -0.019 0.000 0.891 286 N CA 1.479 54.522 53.050 -0.011 0.000 1.002 286 N CB -0.679 37.805 38.487 -0.005 0.000 1.063 286 N HN 0.414 nan 8.380 nan 0.000 0.601 287 I N -0.324 120.220 120.570 -0.044 0.000 2.731 287 I HA 0.173 4.344 4.170 0.000 0.000 0.235 287 I C 1.108 177.210 176.117 -0.026 0.000 1.064 287 I CA 0.275 61.542 61.300 -0.054 0.000 1.439 287 I CB -1.084 36.855 38.000 -0.103 0.000 1.255 287 I HN 0.158 nan 8.210 nan 0.000 0.446 288 L N 1.618 122.816 121.223 -0.042 0.000 2.360 288 L HA 0.551 4.891 4.340 0.000 0.000 0.276 288 L C 0.189 177.083 176.870 0.041 0.000 1.121 288 L CA 0.373 55.210 54.840 -0.006 0.000 0.845 288 L CB 0.600 42.631 42.059 -0.046 0.000 1.143 288 L HN 0.241 nan 8.230 nan 0.000 0.452 289 G N 3.822 112.683 108.800 0.101 0.000 2.685 289 G HA2 0.613 4.573 3.960 0.000 0.000 0.298 289 G HA3 0.613 4.573 3.960 0.000 0.000 0.298 289 G C -1.848 173.213 174.900 0.270 0.000 1.277 289 G CA -0.351 44.825 45.100 0.127 0.000 0.986 289 G HN 0.826 nan 8.290 nan 0.000 0.487 290 Y N -1.882 118.508 120.300 0.149 0.000 2.609 290 Y HA 0.786 5.336 4.550 0.000 0.000 0.336 290 Y C -0.943 175.041 175.900 0.139 0.000 1.129 290 Y CA -1.055 57.165 58.100 0.200 0.000 1.040 290 Y CB 2.001 40.633 38.460 0.287 0.000 1.310 290 Y HN 0.753 nan 8.280 nan 0.000 0.460 291 T N 1.633 116.440 114.554 0.422 0.000 2.909 291 T HA 0.375 4.725 4.350 0.000 0.000 0.299 291 T C -1.462 173.396 174.700 0.262 0.000 1.073 291 T CA -0.381 61.857 62.100 0.229 0.000 0.999 291 T CB 1.172 70.144 68.868 0.174 0.000 1.098 291 T HN 0.852 nan 8.240 nan 0.000 0.477 292 D N 1.819 122.327 120.400 0.180 0.000 2.720 292 D HA 0.258 4.898 4.640 0.000 0.000 0.285 292 D C 0.197 176.532 176.300 0.057 0.000 1.359 292 D CA -0.390 53.681 54.000 0.119 0.000 0.818 292 D CB 0.294 41.181 40.800 0.144 0.000 1.108 292 D HN 0.582 nan 8.370 nan 0.000 0.474 293 E N 0.241 120.460 120.200 0.033 0.000 2.259 293 E HA 0.301 4.651 4.350 0.000 0.000 0.257 293 E C -0.183 176.414 176.600 -0.005 0.000 0.998 293 E CA -0.860 55.536 56.400 -0.006 0.000 0.866 293 E CB 1.208 30.878 29.700 -0.050 0.000 1.220 293 E HN 0.017 nan 8.360 nan 0.000 0.415 294 E N 1.681 121.866 120.200 -0.025 0.000 2.127 294 E HA 0.213 4.563 4.350 0.000 0.000 0.262 294 E C -0.445 176.124 176.600 -0.052 0.000 1.144 294 E CA -0.040 56.352 56.400 -0.014 0.000 1.144 294 E CB -0.158 29.535 29.700 -0.012 0.000 1.297 294 E HN 0.277 nan 8.360 nan 0.000 0.469 295 L N 0.736 121.916 121.223 -0.072 0.000 2.358 295 L HA 0.518 4.858 4.340 0.000 0.000 0.268 295 L C 0.523 177.292 176.870 -0.169 0.000 1.032 295 L CA -1.144 53.577 54.840 -0.199 0.000 0.805 295 L CB 1.266 43.079 42.059 -0.411 0.000 1.253 295 L HN 0.045 nan 8.230 nan 0.000 0.452 296 V N -2.503 117.264 119.914 -0.246 0.000 3.158 296 V HA 0.441 4.562 4.120 0.000 0.000 0.315 296 V C 0.970 176.888 176.094 -0.294 0.000 1.148 296 V CA 0.031 62.218 62.300 -0.189 0.000 1.042 296 V CB 1.473 33.251 31.823 -0.076 0.000 1.101 296 V HN 0.900 nan 8.190 nan 0.000 0.448 297 S N 1.122 116.722 115.700 -0.167 0.000 2.380 297 S HA -0.236 4.235 4.470 0.000 0.000 0.229 297 S C 1.997 176.559 174.600 -0.064 0.000 1.043 297 S CA 2.249 60.413 58.200 -0.061 0.000 1.038 297 S CB -1.209 62.077 63.200 0.142 0.000 0.872 297 S HN 1.955 nan 8.310 nan 0.000 0.456 298 A N 2.127 124.878 122.820 -0.115 0.000 2.042 298 A HA -0.177 4.144 4.320 0.000 0.000 0.222 298 A C 1.796 179.244 177.584 -0.227 0.000 1.167 298 A CA 1.877 53.824 52.037 -0.150 0.000 0.649 298 A CB -0.882 18.033 19.000 -0.141 0.000 0.809 298 A HN 0.639 nan 8.150 nan 0.000 0.457 299 D N -1.731 118.449 120.400 -0.367 0.000 2.349 299 D HA 0.077 4.717 4.640 0.000 0.000 0.224 299 D C 0.301 176.126 176.300 -0.790 0.000 1.029 299 D CA 0.570 54.206 54.000 -0.605 0.000 0.879 299 D CB -0.106 40.219 40.800 -0.790 0.000 0.906 299 D HN 0.602 nan 8.370 nan 0.000 0.528 300 F N 0.010 119.795 119.950 -0.276 0.000 2.706 300 F HA 0.297 4.824 4.527 0.000 0.000 0.313 300 F C 1.019 176.719 175.800 -0.168 0.000 1.096 300 F CA -0.573 57.302 58.000 -0.208 0.000 1.219 300 F CB 0.383 39.268 39.000 -0.192 0.000 1.051 300 F HN -0.251 nan 8.300 nan 0.000 0.568 301 I N 0.692 121.213 120.570 -0.081 0.000 2.752 301 I HA -0.129 4.042 4.170 0.000 0.000 0.289 301 I C 1.146 177.113 176.117 -0.251 0.000 1.197 301 I CA 0.675 61.882 61.300 -0.156 0.000 1.432 301 I CB 0.175 38.030 38.000 -0.241 0.000 1.359 301 I HN 0.207 nan 8.210 nan 0.000 0.571 302 S N 2.260 117.741 115.700 -0.365 0.000 3.382 302 S HA -0.180 4.290 4.470 0.000 0.000 0.293 302 S C 0.144 174.361 174.600 -0.639 0.000 1.262 302 S CA 0.809 58.328 58.200 -1.135 0.000 0.969 302 S CB -1.061 61.496 63.200 -1.071 0.000 1.136 302 S HN 0.848 nan 8.310 nan 0.000 0.635 303 D N 1.753 122.065 120.400 -0.147 0.000 2.325 303 D HA 0.352 4.992 4.640 0.000 0.000 0.251 303 D C 1.083 177.522 176.300 0.232 0.000 1.196 303 D CA 0.494 54.534 54.000 0.067 0.000 0.866 303 D CB 0.957 41.845 40.800 0.146 0.000 1.101 303 D HN 0.362 nan 8.370 nan 0.000 0.476 304 S N 3.207 119.028 115.700 0.202 0.000 2.650 304 S HA 0.082 4.552 4.470 0.000 0.000 0.219 304 S C 0.904 175.521 174.600 0.029 0.000 0.960 304 S CA -0.367 57.859 58.200 0.043 0.000 0.925 304 S CB 0.204 63.278 63.200 -0.210 0.000 0.775 304 S HN 0.258 nan 8.310 nan 0.000 0.525 305 R N 1.213 121.767 120.500 0.090 0.000 2.679 305 R HA 0.422 4.762 4.340 0.000 0.000 0.269 305 R C 1.397 177.755 176.300 0.097 0.000 1.076 305 R CA 0.243 56.392 56.100 0.082 0.000 1.160 305 R CB 0.192 30.553 30.300 0.101 0.000 1.054 305 R HN 0.129 nan 8.270 nan 0.000 0.507 306 S N -0.651 115.086 115.700 0.061 0.000 2.395 306 S HA 0.018 4.489 4.470 0.000 0.000 0.225 306 S C 0.283 174.920 174.600 0.062 0.000 1.027 306 S CA 0.803 59.034 58.200 0.052 0.000 0.965 306 S CB 0.174 63.370 63.200 -0.007 0.000 0.812 306 S HN 0.531 nan 8.310 nan 0.000 0.482 307 S N 0.229 115.973 115.700 0.072 0.000 2.603 307 S HA 0.577 5.048 4.470 0.000 0.000 0.274 307 S C -1.499 173.182 174.600 0.136 0.000 1.168 307 S CA -0.721 57.530 58.200 0.085 0.000 0.963 307 S CB 0.525 63.737 63.200 0.019 0.000 1.078 307 S HN 0.219 nan 8.310 nan 0.000 0.477 308 I N 5.282 125.960 120.570 0.180 0.000 2.437 308 I HA 0.293 4.463 4.170 0.000 0.000 0.279 308 I C -0.796 175.496 176.117 0.292 0.000 1.028 308 I CA -0.840 60.595 61.300 0.225 0.000 1.142 308 I CB 1.014 39.144 38.000 0.217 0.000 1.266 308 I HN 0.668 nan 8.210 nan 0.000 0.461 309 Y N 6.172 126.577 120.300 0.174 0.000 2.605 309 Y HA 0.042 4.592 4.550 0.000 0.000 0.336 309 Y C 0.340 176.379 175.900 0.231 0.000 1.111 309 Y CA -0.126 58.065 58.100 0.152 0.000 1.422 309 Y CB 0.263 38.787 38.460 0.106 0.000 1.193 309 Y HN 0.489 nan 8.280 nan 0.000 0.526 310 D N 4.362 124.660 120.400 -0.169 0.000 2.339 310 D HA 0.032 4.673 4.640 0.000 0.000 0.241 310 D C 0.646 176.600 176.300 -0.577 0.000 1.183 310 D CA 0.278 54.209 54.000 -0.115 0.000 0.859 310 D CB 1.601 42.530 40.800 0.216 0.000 1.067 310 D HN 0.738 nan 8.370 nan 0.000 0.484 311 S N 3.976 119.385 115.700 -0.485 0.000 2.348 311 S HA -0.063 4.408 4.470 0.000 0.000 0.219 311 S C 1.650 176.126 174.600 -0.206 0.000 1.033 311 S CA 0.796 58.693 58.200 -0.505 0.000 0.974 311 S CB 0.105 63.192 63.200 -0.188 0.000 0.868 311 S HN 0.455 nan 8.310 nan 0.000 0.459 312 K N 0.944 121.294 120.400 -0.084 0.000 2.147 312 K HA -0.011 4.309 4.320 0.000 0.000 0.205 312 K C 2.319 178.908 176.600 -0.018 0.000 1.049 312 K CA 1.057 57.329 56.287 -0.025 0.000 0.936 312 K CB -0.401 32.104 32.500 0.009 0.000 0.722 312 K HN 0.458 nan 8.250 nan 0.000 0.446 313 A N 1.056 123.863 122.820 -0.023 0.000 1.877 313 A HA -0.150 4.170 4.320 0.000 0.000 0.216 313 A C 2.275 179.849 177.584 -0.016 0.000 1.186 313 A CA 2.053 54.089 52.037 -0.002 0.000 0.620 313 A CB -0.878 18.132 19.000 0.017 0.000 0.822 313 A HN 0.245 nan 8.150 nan 0.000 0.443 314 T N 0.543 115.067 114.554 -0.050 0.000 2.639 314 T HA -0.078 4.272 4.350 0.000 0.000 0.261 314 T C 1.893 176.610 174.700 0.029 0.000 1.053 314 T CA 1.481 63.586 62.100 0.008 0.000 1.158 314 T CB -0.516 68.392 68.868 0.067 0.000 0.863 314 T HN 0.321 nan 8.240 nan 0.000 0.413 315 L N 0.715 121.948 121.223 0.016 0.000 1.990 315 L HA -0.210 4.131 4.340 0.000 0.000 0.213 315 L C 2.906 179.794 176.870 0.030 0.000 1.072 315 L CA 1.484 56.342 54.840 0.029 0.000 0.755 315 L CB -0.579 41.491 42.059 0.018 0.000 0.889 315 L HN 0.245 nan 8.230 nan 0.000 0.432 316 Q N -0.246 119.566 119.800 0.020 0.000 2.308 316 Q HA -0.184 4.157 4.340 0.000 0.000 0.209 316 Q C 0.903 176.920 176.000 0.028 0.000 0.985 316 Q CA 1.318 57.134 55.803 0.023 0.000 0.881 316 Q CB 0.103 28.853 28.738 0.019 0.000 0.917 316 Q HN 0.416 nan 8.270 nan 0.000 0.443 317 N N -0.456 118.264 118.700 0.033 0.000 2.241 317 N HA 0.127 4.867 4.740 0.000 0.000 0.238 317 N C -1.016 174.521 175.510 0.045 0.000 1.244 317 N CA -0.015 53.055 53.050 0.034 0.000 0.880 317 N CB 0.589 39.090 38.487 0.023 0.000 1.179 317 N HN 0.158 nan 8.380 nan 0.000 0.513 318 N N 0.478 119.216 118.700 0.063 0.000 2.477 318 N HA 0.369 5.109 4.740 0.000 0.000 0.284 318 N C -0.055 175.500 175.510 0.074 0.000 1.182 318 N CA -0.514 52.585 53.050 0.082 0.000 0.949 318 N CB 1.967 40.540 38.487 0.143 0.000 1.204 318 N HN -0.068 nan 8.380 nan 0.000 0.526 319 L N 1.663 122.930 121.223 0.073 0.000 2.461 319 L HA 0.210 4.550 4.340 0.000 0.000 0.272 319 L C -1.914 174.993 176.870 0.062 0.000 1.197 319 L CA -1.325 53.550 54.840 0.058 0.000 0.836 319 L CB -0.095 41.995 42.059 0.051 0.000 1.105 319 L HN 0.281 nan 8.230 nan 0.000 0.477 320 P HA 0.199 nan 4.420 nan 0.000 0.277 320 P C -0.353 176.975 177.300 0.047 0.000 1.240 320 P CA -0.413 62.717 63.100 0.050 0.000 0.798 320 P CB 0.554 32.276 31.700 0.036 0.000 0.979 321 N N -2.378 116.357 118.700 0.057 0.000 2.900 321 N HA -0.237 4.503 4.740 0.000 0.000 0.240 321 N C 0.238 175.779 175.510 0.052 0.000 0.953 321 N CA 0.566 53.647 53.050 0.052 0.000 0.950 321 N CB -0.914 37.592 38.487 0.031 0.000 1.102 321 N HN 0.564 nan 8.380 nan 0.000 0.593 322 E N 1.171 121.404 120.200 0.055 0.000 2.408 322 E HA 0.136 4.486 4.350 0.000 0.000 0.259 322 E C 0.936 177.565 176.600 0.048 0.000 1.110 322 E CA 0.556 56.954 56.400 -0.004 0.000 0.929 322 E CB 0.643 30.302 29.700 -0.068 0.000 0.971 322 E HN 0.226 nan 8.360 nan 0.000 0.438 323 R N 1.464 121.926 120.500 -0.063 0.000 2.568 323 R HA 0.305 4.645 4.340 0.000 0.000 0.254 323 R C 0.971 177.291 176.300 0.032 0.000 0.925 323 R CA -0.186 55.970 56.100 0.094 0.000 1.025 323 R CB 0.609 30.948 30.300 0.065 0.000 1.428 323 R HN 0.277 nan 8.270 nan 0.000 0.573 324 R N -0.916 119.325 120.500 -0.431 0.000 2.646 324 R HA 0.202 4.543 4.340 0.000 0.000 0.226 324 R C -0.545 175.235 176.300 -0.867 0.000 0.928 324 R CA 0.087 55.961 56.100 -0.376 0.000 1.010 324 R CB 0.304 30.526 30.300 -0.131 0.000 1.516 324 R HN -0.059 nan 8.270 nan 0.000 0.621 325 F N 2.074 121.309 119.950 -1.191 0.000 2.335 325 F HA 0.481 5.008 4.527 0.000 0.000 0.365 325 F C -1.023 174.223 175.800 -0.923 0.000 1.122 325 F CA -1.322 56.182 58.000 -0.827 0.000 1.151 325 F CB 0.156 38.890 39.000 -0.444 0.000 1.282 325 F HN -0.251 nan 8.300 nan 0.000 0.513 326 F N 4.062 123.628 119.950 -0.641 0.000 2.576 326 F HA 0.494 5.022 4.527 0.000 0.000 0.313 326 F C -0.517 175.119 175.800 -0.274 0.000 1.078 326 F CA -1.175 56.587 58.000 -0.396 0.000 0.921 326 F CB 1.994 40.817 39.000 -0.295 0.000 1.232 326 F HN 0.296 nan 8.300 nan 0.000 0.459 327 K N 2.428 122.883 120.400 0.091 0.000 2.267 327 K HA 0.878 5.198 4.320 0.000 0.000 0.246 327 K C -1.701 174.993 176.600 0.157 0.000 0.954 327 K CA -0.700 55.651 56.287 0.105 0.000 0.824 327 K CB 2.239 34.741 32.500 0.003 0.000 1.167 327 K HN 0.522 nan 8.250 nan 0.000 0.431 328 I N 1.995 122.640 120.570 0.125 0.000 2.647 328 I HA 0.382 4.552 4.170 0.000 0.000 0.295 328 I C -0.835 175.321 176.117 0.064 0.000 1.078 328 I CA -1.088 60.287 61.300 0.124 0.000 1.048 328 I CB 1.776 39.820 38.000 0.075 0.000 1.239 328 I HN 0.490 nan 8.210 nan 0.000 0.421 329 V N 3.018 122.971 119.914 0.065 0.000 2.656 329 V HA 0.696 4.817 4.120 0.000 0.000 0.307 329 V C -0.179 175.879 176.094 -0.061 0.000 1.051 329 V CA -0.504 61.756 62.300 -0.067 0.000 0.893 329 V CB 1.996 33.735 31.823 -0.140 0.000 0.999 329 V HN 0.851 nan 8.190 nan 0.000 0.426 330 S N 2.702 118.298 115.700 -0.174 0.000 2.603 330 S HA 0.631 5.102 4.470 0.000 0.000 0.274 330 S C -1.592 172.906 174.600 -0.170 0.000 1.168 330 S CA -0.580 57.586 58.200 -0.057 0.000 0.963 330 S CB 0.803 64.040 63.200 0.062 0.000 1.078 330 S HN 0.567 nan 8.310 nan 0.000 0.477 331 W N 3.441 124.661 121.300 -0.134 0.000 2.298 331 W HA 0.712 5.372 4.660 0.000 0.000 0.358 331 W C -0.432 176.084 176.519 -0.005 0.000 1.241 331 W CA -0.257 56.909 57.345 -0.297 0.000 1.385 331 W CB 0.622 29.474 29.460 -1.014 0.000 1.225 331 W HN 0.681 nan 8.180 nan 0.000 0.654 332 Y N -0.979 119.351 120.300 0.050 0.000 2.337 332 Y HA 0.183 4.733 4.550 0.000 0.000 0.318 332 Y C -1.124 174.826 175.900 0.084 0.000 1.258 332 Y CA -1.586 56.551 58.100 0.062 0.000 1.132 332 Y CB 0.257 38.750 38.460 0.056 0.000 1.307 332 Y HN 0.319 nan 8.280 nan 0.000 0.428 333 D N 4.242 124.744 120.400 0.170 0.000 2.342 333 D HA 0.015 4.655 4.640 0.000 0.000 0.260 333 D C 0.704 177.150 176.300 0.244 0.000 1.278 333 D CA 0.328 54.419 54.000 0.153 0.000 0.910 333 D CB 0.660 41.595 40.800 0.224 0.000 1.079 333 D HN 0.825 nan 8.370 nan 0.000 0.496 334 N N 3.635 122.423 118.700 0.147 0.000 2.289 334 N HA -0.182 4.559 4.740 0.000 0.000 0.184 334 N C 0.770 176.424 175.510 0.240 0.000 1.016 334 N CA 0.859 54.057 53.050 0.248 0.000 0.872 334 N CB 0.036 38.620 38.487 0.162 0.000 0.973 334 N HN 0.579 nan 8.380 nan 0.000 0.433 335 E N 0.113 120.467 120.200 0.257 0.000 2.060 335 E HA -0.061 4.289 4.350 0.000 0.000 0.189 335 E C 1.687 178.470 176.600 0.306 0.000 0.974 335 E CA 0.302 56.868 56.400 0.276 0.000 0.808 335 E CB -0.252 29.646 29.700 0.329 0.000 0.768 335 E HN 0.393 nan 8.360 nan 0.000 0.453 336 W N 1.735 123.104 121.300 0.115 0.000 2.380 336 W HA -0.074 4.586 4.660 0.000 0.000 0.317 336 W C 2.269 178.800 176.519 0.020 0.000 1.196 336 W CA 1.867 59.223 57.345 0.019 0.000 1.307 336 W CB -0.342 29.117 29.460 -0.001 0.000 1.157 336 W HN 0.112 nan 8.180 nan 0.000 0.483 337 G N -0.795 108.145 108.800 0.233 0.000 2.421 337 G HA2 -0.386 3.574 3.960 0.000 0.000 0.216 337 G HA3 -0.386 3.574 3.960 0.000 0.000 0.216 337 G C 1.282 176.247 174.900 0.108 0.000 1.171 337 G CA 1.139 46.300 45.100 0.101 0.000 0.775 337 G HN 0.408 nan 8.290 nan 0.000 0.543 338 Y N 1.989 122.328 120.300 0.065 0.000 2.207 338 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 338 Y C 3.051 178.955 175.900 0.006 0.000 1.156 338 Y CA 1.861 59.984 58.100 0.039 0.000 1.182 338 Y CB -0.169 38.330 38.460 0.065 0.000 0.979 338 Y HN 0.219 nan 8.280 nan 0.000 0.521 339 S N -0.663 115.093 115.700 0.093 0.000 2.382 339 S HA -0.213 4.257 4.470 0.000 0.000 0.228 339 S C 1.535 176.056 174.600 -0.131 0.000 1.027 339 S CA 1.474 59.643 58.200 -0.050 0.000 0.991 339 S CB -0.474 62.684 63.200 -0.071 0.000 0.823 339 S HN 0.600 nan 8.310 nan 0.000 0.469 340 H N 1.448 120.346 119.070 -0.287 0.000 2.326 340 H HA 0.124 4.680 4.556 0.000 0.000 0.301 340 H C 2.286 177.473 175.328 -0.236 0.000 1.081 340 H CA 1.193 57.081 56.048 -0.267 0.000 1.334 340 H CB -0.084 29.543 29.762 -0.225 0.000 1.385 340 H HN 0.062 nan 8.280 nan 0.000 0.504 341 R N 0.333 120.764 120.500 -0.115 0.000 2.170 341 R HA -0.096 4.244 4.340 0.000 0.000 0.242 341 R C 2.268 178.400 176.300 -0.279 0.000 1.145 341 R CA 0.703 56.680 56.100 -0.205 0.000 0.984 341 R CB -1.042 29.115 30.300 -0.239 0.000 0.869 341 R HN 0.264 nan 8.270 nan 0.000 0.455 342 V N 0.223 119.931 119.914 -0.343 0.000 2.307 342 V HA -0.168 3.952 4.120 0.000 0.000 0.245 342 V C 2.516 178.469 176.094 -0.235 0.000 1.045 342 V CA 1.432 63.546 62.300 -0.309 0.000 1.024 342 V CB -0.428 31.223 31.823 -0.288 0.000 0.651 342 V HN 0.010 nan 8.190 nan 0.000 0.449 343 V N 0.163 119.934 119.914 -0.238 0.000 2.343 343 V HA -0.240 3.880 4.120 0.000 0.000 0.247 343 V C 2.296 178.263 176.094 -0.211 0.000 1.051 343 V CA 2.066 64.225 62.300 -0.235 0.000 1.036 343 V CB -0.712 30.940 31.823 -0.286 0.000 0.654 343 V HN 0.541 nan 8.190 nan 0.000 0.451 344 D N -0.088 120.198 120.400 -0.191 0.000 2.104 344 D HA -0.167 4.473 4.640 0.000 0.000 0.194 344 D C 1.967 178.185 176.300 -0.136 0.000 0.994 344 D CA 1.199 55.111 54.000 -0.148 0.000 0.830 344 D CB -0.317 40.404 40.800 -0.132 0.000 0.959 344 D HN 0.308 nan 8.370 nan 0.000 0.452 345 L N 0.578 121.699 121.223 -0.170 0.000 2.017 345 L HA -0.130 4.210 4.340 0.000 0.000 0.208 345 L C 2.352 179.099 176.870 -0.206 0.000 1.073 345 L CA 1.264 55.996 54.840 -0.179 0.000 0.745 345 L CB -0.667 41.276 42.059 -0.194 0.000 0.894 345 L HN -0.107 nan 8.230 nan 0.000 0.432 346 V N -0.056 119.715 119.914 -0.239 0.000 2.380 346 V HA -0.338 3.782 4.120 0.000 0.000 0.251 346 V C 2.734 178.601 176.094 -0.378 0.000 1.063 346 V CA 2.198 64.303 62.300 -0.325 0.000 1.055 346 V CB -0.552 31.093 31.823 -0.296 0.000 0.657 346 V HN 0.494 nan 8.190 nan 0.000 0.455 347 R N -1.147 119.199 120.500 -0.257 0.000 2.075 347 R HA -0.112 4.228 4.340 0.000 0.000 0.226 347 R C 2.296 178.488 176.300 -0.181 0.000 1.114 347 R CA 1.485 57.451 56.100 -0.224 0.000 0.972 347 R CB -0.535 29.672 30.300 -0.154 0.000 0.869 347 R HN 0.684 nan 8.270 nan 0.000 0.437 348 H N 1.254 120.193 119.070 -0.219 0.000 2.290 348 H HA -0.083 4.473 4.556 0.000 0.000 0.298 348 H C 2.073 177.279 175.328 -0.203 0.000 1.087 348 H CA 2.214 58.154 56.048 -0.181 0.000 1.291 348 H CB -0.095 29.570 29.762 -0.161 0.000 1.369 348 H HN 0.003 nan 8.280 nan 0.000 0.492 349 M N 0.124 119.491 119.600 -0.389 0.000 2.073 349 M HA -0.207 4.273 4.480 0.000 0.000 0.258 349 M C 2.684 178.856 176.300 -0.212 0.000 1.070 349 M CA 1.671 56.686 55.300 -0.475 0.000 1.103 349 M CB -0.520 31.707 32.600 -0.621 0.000 1.321 349 M HN 0.493 nan 8.290 nan 0.000 0.405 350 A N 0.821 123.436 122.820 -0.343 0.000 1.848 350 A HA -0.201 4.119 4.320 0.000 0.000 0.217 350 A C 2.425 179.939 177.584 -0.116 0.000 1.220 350 A CA 2.705 54.591 52.037 -0.251 0.000 0.645 350 A CB -1.523 17.209 19.000 -0.447 0.000 0.842 350 A HN 0.545 nan 8.150 nan 0.000 0.451 351 A N -1.123 121.603 122.820 -0.157 0.000 2.054 351 A HA -0.349 3.972 4.320 0.000 0.000 0.225 351 A C 2.173 179.688 177.584 -0.114 0.000 1.209 351 A CA 2.971 54.934 52.037 -0.124 0.000 0.678 351 A CB -0.501 18.416 19.000 -0.137 0.000 0.823 351 A HN 0.557 nan 8.150 nan 0.000 0.484 352 R N -0.545 119.874 120.500 -0.135 0.000 2.156 352 R HA 0.047 4.387 4.340 0.000 0.000 0.207 352 R C 0.111 176.382 176.300 -0.048 0.000 1.040 352 R CA 0.867 56.898 56.100 -0.114 0.000 1.013 352 R CB -0.000 30.210 30.300 -0.149 0.000 0.931 352 R HN 0.398 nan 8.270 nan 0.000 0.465 353 D N 1.125 121.541 120.400 0.027 0.000 2.490 353 D HA -0.008 4.632 4.640 0.000 0.000 0.255 353 D C -0.119 176.182 176.300 0.002 0.000 1.248 353 D CA 0.169 54.183 54.000 0.024 0.000 0.887 353 D CB -0.185 40.674 40.800 0.099 0.000 0.978 353 D HN -0.011 nan 8.370 nan 0.000 0.491 354 R N -0.108 120.376 120.500 -0.026 0.000 3.424 354 R HA -0.232 4.108 4.340 0.000 0.000 0.247 354 R C 0.414 176.708 176.300 -0.011 0.000 1.000 354 R CA 0.821 56.904 56.100 -0.027 0.000 0.672 354 R CB -2.134 28.149 30.300 -0.027 0.000 1.042 354 R HN 0.243 nan 8.270 nan 0.000 0.470 355 A N 0.604 123.426 122.820 0.003 0.000 3.029 355 A HA 0.531 4.851 4.320 0.000 0.000 0.251 355 A C 0.622 178.195 177.584 -0.019 0.000 1.749 355 A CA 0.333 52.379 52.037 0.016 0.000 1.386 355 A CB -0.728 18.313 19.000 0.068 0.000 1.043 355 A HN 1.082 nan 8.150 nan 0.000 0.638 356 A N 0.650 123.456 122.820 -0.024 0.000 1.638 356 A HA -0.139 4.181 4.320 0.000 0.000 0.352 356 A C 0.580 178.135 177.584 -0.048 0.000 0.754 356 A CA 0.922 52.940 52.037 -0.032 0.000 0.472 356 A CB -0.931 18.054 19.000 -0.025 0.000 2.090 356 A HN 1.148 nan 8.150 nan 0.000 0.281 357 K N 1.167 121.539 120.400 -0.047 0.000 2.244 357 K HA 0.512 4.832 4.320 0.000 0.000 0.242 357 K C 0.145 176.717 176.600 -0.048 0.000 1.082 357 K CA 0.478 56.734 56.287 -0.052 0.000 0.841 357 K CB 0.136 32.612 32.500 -0.041 0.000 1.129 357 K HN 1.481 nan 8.250 nan 0.000 0.516 358 L N 0.000 121.198 121.223 -0.041 0.000 2.949 358 L HA 0.000 4.340 4.340 0.000 0.000 0.249 358 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 358 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502