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 3ltf_1_C DATA FIRST_RESID 0 DATA SEQUENCE HKIcIGTKSR LSVPSNKEHH YRNLRDRYTN cTYVDGNLEL TWLPNENLDL DATA SEQUENCE SFLDNIREVT GYILISHVDV KKVVFPKLQI IRGRTLFSLS VEEEKYALFV DATA SEQUENCE TYSKMYTLEI PDLRDVLNGQ VGFHNNYNLc HMRTIQWSEI VSNGXXXXXX DATA SEQUENCE XXXTAPEREc PKcHEScTHG cWGEGPKNcQ KFSKLTcSPQ cAGGRcYGPK DATA SEQUENCE PREccHLFcA GGcTGPTQKD cIAcKNFFDE GVcKEEcPPM RKYNPTTYVL DATA SEQUENCE ETNPEGKYAY GATcVKEcPG HLLRDNGAcV RScPQDKMDK GGEcVPcNGP DATA SEQUENCE cPKTcPGVTV LHAGNIDSFR NcTVIDGNIR ILDQTFSGFQ DVYANYTMGP DATA SEQUENCE RYIPLDPERL EVFSTVKEIT GYLNIEGTHP QFRNLSYFRN LETIHGRQLM DATA SEQUENCE ESMFAALAIV KSSLYSLEMR NLKQISSGSV VIQHNRDLcY VSNIRWPAIQ DATA SEQUENCE KEPEQKVWVN ENLRADLcEK NGTIcSDQcN EDGcWGAGTD QcLNcKNFNF DATA SEQUENCE NGTcIADcGY ISNAYKFDNR TcKIcHPEcR TcNGAGADHc 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.338 175.328 0.016 0.000 0.993 0 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 0 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 1 K N 2.243 122.674 120.400 0.051 0.000 2.205 1 K HA 0.610 4.996 4.320 0.111 0.000 0.279 1 K C -0.402 176.276 176.600 0.129 0.000 1.027 1 K CA -0.391 55.941 56.287 0.076 0.000 0.932 1 K CB 0.637 33.184 32.500 0.078 0.000 1.032 1 K HN 0.560 nan 8.250 nan 0.000 0.466 2 I N 4.355 125.017 120.570 0.153 0.000 2.440 2 I HA 0.202 4.438 4.170 0.111 0.000 0.294 2 I C 0.012 176.274 176.117 0.242 0.000 0.995 2 I CA -0.736 60.716 61.300 0.253 0.000 1.306 2 I CB 1.109 39.270 38.000 0.268 0.000 1.407 2 I HN 0.754 nan 8.210 nan 0.000 0.501 3 c N 5.411 124.132 118.600 0.202 0.000 2.797 3 c HA 0.616 5.252 4.570 0.111 0.000 0.306 3 c C -0.601 173.500 174.090 0.019 0.000 1.207 3 c CA -1.019 55.358 56.329 0.079 0.000 1.507 3 c CB 1.113 43.636 42.510 0.022 0.000 2.028 3 c HN 0.481 nan 8.230 nan 0.000 0.475 4 I N 3.165 123.657 120.570 -0.129 0.000 2.342 4 I HA 0.464 4.701 4.170 0.111 0.000 0.291 4 I C 1.164 177.194 176.117 -0.144 0.000 1.010 4 I CA 0.316 61.527 61.300 -0.149 0.000 1.308 4 I CB 0.496 38.326 38.000 -0.284 0.000 1.400 4 I HN 1.090 nan 8.210 nan 0.000 0.488 5 G N 4.645 113.417 108.800 -0.047 0.000 2.539 5 G HA2 0.464 4.490 3.960 0.111 0.000 0.258 5 G HA3 0.464 4.490 3.960 0.111 0.000 0.258 5 G C 0.339 175.222 174.900 -0.028 0.000 1.202 5 G CA -0.236 44.880 45.100 0.027 0.000 0.851 5 G HN 0.696 nan 8.290 nan 0.000 0.556 6 T N -2.348 112.222 114.554 0.026 0.000 2.814 6 T HA 0.548 4.964 4.350 0.111 0.000 0.284 6 T C 0.334 175.049 174.700 0.025 0.000 0.998 6 T CA -0.482 61.629 62.100 0.017 0.000 0.935 6 T CB 1.357 70.264 68.868 0.066 0.000 1.167 6 T HN 0.705 nan 8.240 nan 0.000 0.545 7 K N -0.689 119.752 120.400 0.067 0.000 3.360 7 K HA 0.308 4.695 4.320 0.111 0.000 0.179 7 K C 0.203 176.905 176.600 0.170 0.000 1.034 7 K CA -0.598 55.766 56.287 0.129 0.000 0.938 7 K CB 0.001 32.565 32.500 0.106 0.000 0.696 7 K HN 0.353 nan 8.250 nan 0.000 0.437 8 S N 0.928 116.727 115.700 0.165 0.000 2.548 8 S HA 0.108 4.644 4.470 0.111 0.000 0.215 8 S C 0.456 175.179 174.600 0.204 0.000 0.976 8 S CA -0.099 58.192 58.200 0.152 0.000 0.908 8 S CB -0.325 62.941 63.200 0.110 0.000 0.781 8 S HN 0.522 nan 8.310 nan 0.000 0.519 9 R N -0.069 120.599 120.500 0.278 0.000 3.974 9 R HA -0.208 4.199 4.340 0.111 0.000 0.376 9 R C 0.464 176.932 176.300 0.279 0.000 0.241 9 R CA 1.461 57.759 56.100 0.330 0.000 1.218 9 R CB -1.523 29.003 30.300 0.376 0.000 1.032 9 R HN 0.210 nan 8.270 nan 0.000 0.547 10 L N 1.301 122.696 121.223 0.287 0.000 2.610 10 L HA 0.107 4.513 4.340 0.111 0.000 0.232 10 L C 0.353 177.424 176.870 0.335 0.000 1.149 10 L CA 0.150 55.189 54.840 0.331 0.000 0.872 10 L CB -0.015 42.229 42.059 0.307 0.000 0.992 10 L HN 0.276 nan 8.230 nan 0.000 0.447 11 S N 0.230 116.038 115.700 0.180 0.000 2.580 11 S HA 0.426 4.963 4.470 0.111 0.000 0.274 11 S C 0.011 174.563 174.600 -0.079 0.000 1.329 11 S CA -0.522 57.695 58.200 0.029 0.000 1.036 11 S CB 1.646 64.862 63.200 0.027 0.000 0.919 11 S HN 0.096 nan 8.310 nan 0.000 0.515 12 V N 0.853 120.596 119.914 -0.284 0.000 3.078 12 V HA 0.620 4.807 4.120 0.111 0.000 0.311 12 V C -2.835 173.059 176.094 -0.332 0.000 1.138 12 V CA -2.488 59.536 62.300 -0.460 0.000 1.007 12 V CB 0.446 31.780 31.823 -0.815 0.000 1.045 12 V HN 0.571 nan 8.190 nan 0.000 0.432 13 P HA 0.307 nan 4.420 nan 0.000 0.271 13 P C 0.959 178.166 177.300 -0.155 0.000 1.218 13 P CA 0.066 63.096 63.100 -0.115 0.000 0.780 13 P CB 1.016 32.757 31.700 0.067 0.000 0.901 14 S N 1.004 116.633 115.700 -0.118 0.000 2.368 14 S HA -0.117 4.419 4.470 0.111 0.000 0.225 14 S C 1.035 175.591 174.600 -0.072 0.000 1.030 14 S CA 0.763 58.888 58.200 -0.125 0.000 0.999 14 S CB -0.587 62.554 63.200 -0.100 0.000 0.844 14 S HN 0.535 nan 8.310 nan 0.000 0.459 15 N N 1.159 119.851 118.700 -0.014 0.000 2.399 15 N HA 0.100 4.907 4.740 0.111 0.000 0.259 15 N C 0.358 175.944 175.510 0.127 0.000 1.160 15 N CA 0.136 53.215 53.050 0.049 0.000 0.946 15 N CB 1.052 39.569 38.487 0.050 0.000 1.156 15 N HN 0.055 nan 8.380 nan 0.000 0.489 16 K N 2.558 123.026 120.400 0.113 0.000 2.228 16 K HA -0.010 4.376 4.320 0.111 0.000 0.202 16 K C 1.175 177.917 176.600 0.237 0.000 1.051 16 K CA 0.985 57.386 56.287 0.191 0.000 0.960 16 K CB 0.284 32.887 32.500 0.171 0.000 0.743 16 K HN 0.525 nan 8.250 nan 0.000 0.458 17 E N -1.047 119.264 120.200 0.185 0.000 2.106 17 E HA -0.184 4.232 4.350 0.111 0.000 0.192 17 E C 1.709 178.449 176.600 0.233 0.000 0.984 17 E CA 1.218 57.733 56.400 0.191 0.000 0.806 17 E CB -0.184 29.595 29.700 0.133 0.000 0.750 17 E HN 0.385 nan 8.360 nan 0.000 0.458 18 H N -0.563 118.576 119.070 0.115 0.000 2.387 18 H HA -0.142 4.480 4.556 0.111 0.000 0.299 18 H C 2.012 177.401 175.328 0.102 0.000 1.090 18 H CA 2.024 58.120 56.048 0.081 0.000 1.332 18 H CB -0.073 29.715 29.762 0.044 0.000 1.386 18 H HN 0.234 nan 8.280 nan 0.000 0.516 19 H N -0.819 118.252 119.070 0.001 0.000 2.387 19 H HA -0.167 4.456 4.556 0.110 0.000 0.299 19 H C 2.017 177.332 175.328 -0.023 0.000 1.090 19 H CA 1.941 57.963 56.048 -0.044 0.000 1.332 19 H CB -0.700 29.103 29.762 0.068 0.000 1.386 19 H HN 0.527 nan 8.280 nan 0.000 0.516 20 Y N 0.891 121.115 120.300 -0.127 0.000 2.145 20 Y HA -0.142 4.474 4.550 0.111 0.000 0.286 20 Y C 2.747 178.519 175.900 -0.212 0.000 1.145 20 Y CA 1.978 59.982 58.100 -0.160 0.000 1.148 20 Y CB -0.337 38.118 38.460 -0.009 0.000 0.981 20 Y HN 0.092 nan 8.280 nan 0.000 0.507 21 R N 0.254 120.588 120.500 -0.277 0.000 2.148 21 R HA -0.149 4.258 4.340 0.111 0.000 0.227 21 R C 1.876 177.905 176.300 -0.453 0.000 1.103 21 R CA 1.355 57.234 56.100 -0.368 0.000 0.983 21 R CB -0.205 30.038 30.300 -0.096 0.000 0.874 21 R HN 0.367 nan 8.270 nan 0.000 0.451 22 N N 0.555 118.972 118.700 -0.471 0.000 2.120 22 N HA -0.146 4.661 4.740 0.111 0.000 0.188 22 N C 1.706 176.925 175.510 -0.485 0.000 1.024 22 N CA 1.151 53.932 53.050 -0.450 0.000 0.852 22 N CB -0.144 38.107 38.487 -0.394 0.000 1.003 22 N HN 0.229 nan 8.380 nan 0.000 0.424 23 L N 0.481 121.354 121.223 -0.584 0.000 2.056 23 L HA -0.053 4.354 4.340 0.111 0.000 0.207 23 L C 2.580 178.851 176.870 -0.998 0.000 1.078 23 L CA 0.855 55.302 54.840 -0.654 0.000 0.749 23 L CB -0.279 41.405 42.059 -0.626 0.000 0.901 23 L HN 0.147 nan 8.230 nan 0.000 0.433 24 R N 0.237 120.064 120.500 -1.122 0.000 2.096 24 R HA -0.186 4.220 4.340 0.111 0.000 0.235 24 R C 1.753 177.745 176.300 -0.512 0.000 1.127 24 R CA 1.890 57.417 56.100 -0.956 0.000 0.968 24 R CB -0.084 29.762 30.300 -0.757 0.000 0.861 24 R HN 0.296 nan 8.270 nan 0.000 0.440 25 D N -0.429 119.704 120.400 -0.445 0.000 2.117 25 D HA -0.155 4.552 4.640 0.111 0.000 0.198 25 D C 1.933 178.040 176.300 -0.321 0.000 0.982 25 D CA 1.143 54.959 54.000 -0.307 0.000 0.828 25 D CB -0.069 40.565 40.800 -0.277 0.000 0.967 25 D HN 0.203 nan 8.370 nan 0.000 0.464 26 R N -0.727 119.500 120.500 -0.456 0.000 2.066 26 R HA -0.092 4.314 4.340 0.111 0.000 0.232 26 R C 1.342 177.328 176.300 -0.523 0.000 1.131 26 R CA 1.200 56.952 56.100 -0.580 0.000 0.955 26 R CB -0.198 29.583 30.300 -0.864 0.000 0.851 26 R HN 0.278 nan 8.270 nan 0.000 0.432 27 Y N -0.276 119.899 120.300 -0.209 0.000 2.458 27 Y HA 0.192 4.808 4.550 0.110 0.000 0.256 27 Y C 0.500 176.433 175.900 0.054 0.000 1.159 27 Y CA -0.277 57.796 58.100 -0.044 0.000 1.261 27 Y CB 0.740 39.240 38.460 0.066 0.000 1.119 27 Y HN -0.024 nan 8.280 nan 0.000 0.524 28 T N 1.302 115.914 114.554 0.096 0.000 2.901 28 T HA 0.029 4.446 4.350 0.111 0.000 0.301 28 T C 0.590 175.345 174.700 0.092 0.000 1.012 28 T CA 0.171 62.346 62.100 0.124 0.000 1.135 28 T CB -0.026 68.874 68.868 0.053 0.000 0.936 28 T HN 0.493 nan 8.240 nan 0.000 0.539 29 N N 1.239 119.997 118.700 0.097 0.000 2.732 29 N HA -0.171 4.635 4.740 0.111 0.000 0.250 29 N C -0.018 175.544 175.510 0.088 0.000 1.097 29 N CA 0.758 53.852 53.050 0.075 0.000 0.812 29 N CB -2.113 36.406 38.487 0.054 0.000 1.148 29 N HN 0.603 nan 8.380 nan 0.000 0.572 30 c N -0.614 118.059 118.600 0.122 0.000 2.536 30 c HA 0.460 5.096 4.570 0.111 0.000 0.396 30 c C 2.062 176.230 174.090 0.130 0.000 1.279 30 c CA 0.270 56.683 56.329 0.140 0.000 2.148 30 c CB 0.406 43.034 42.510 0.197 0.000 2.584 30 c HN 0.500 nan 8.230 nan 0.000 0.579 31 T N 2.045 116.681 114.554 0.137 0.000 3.056 31 T HA 0.151 4.568 4.350 0.111 0.000 0.243 31 T C -0.913 173.896 174.700 0.182 0.000 0.995 31 T CA 0.615 62.792 62.100 0.129 0.000 1.091 31 T CB -0.065 68.864 68.868 0.101 0.000 0.990 31 T HN 0.693 nan 8.240 nan 0.000 0.464 32 Y N 2.231 122.561 120.300 0.050 0.000 2.349 32 Y HA 0.611 5.227 4.550 0.111 0.000 0.324 32 Y C -0.866 175.076 175.900 0.070 0.000 1.005 32 Y CA -1.508 56.616 58.100 0.040 0.000 1.240 32 Y CB 1.226 39.692 38.460 0.010 0.000 1.117 32 Y HN -0.077 nan 8.280 nan 0.000 0.463 33 V N 6.224 126.028 119.914 -0.182 0.000 2.408 33 V HA 0.302 4.488 4.120 0.111 0.000 0.267 33 V C -0.589 175.297 176.094 -0.347 0.000 1.047 33 V CA -0.149 62.082 62.300 -0.114 0.000 0.937 33 V CB 0.837 32.701 31.823 0.069 0.000 0.999 33 V HN 0.833 nan 8.190 nan 0.000 0.472 34 D N 5.647 125.931 120.400 -0.193 0.000 2.393 34 D HA 0.620 5.327 4.640 0.111 0.000 0.232 34 D C 0.398 176.650 176.300 -0.080 0.000 1.192 34 D CA 1.556 55.472 54.000 -0.140 0.000 0.882 34 D CB 0.356 41.209 40.800 0.089 0.000 1.038 34 D HN 1.240 nan 8.370 nan 0.000 0.499 35 G N 3.448 112.177 108.800 -0.118 0.000 2.306 35 G HA2 -0.126 3.900 3.960 0.111 0.000 0.262 35 G HA3 -0.126 3.900 3.960 0.111 0.000 0.262 35 G C -1.009 173.784 174.900 -0.178 0.000 1.263 35 G CA -0.990 44.043 45.100 -0.111 0.000 1.088 35 G HN 0.574 nan 8.290 nan 0.000 0.489 36 N N 0.214 118.761 118.700 -0.256 0.000 2.434 36 N HA 0.487 5.294 4.740 0.111 0.000 0.272 36 N C -0.302 175.095 175.510 -0.188 0.000 1.040 36 N CA -0.590 52.186 53.050 -0.457 0.000 0.956 36 N CB 2.101 39.966 38.487 -1.036 0.000 1.108 36 N HN 0.615 nan 8.380 nan 0.000 0.481 37 L N 1.827 122.962 121.223 -0.147 0.000 2.283 37 L HA 0.259 4.666 4.340 0.111 0.000 0.287 37 L C -0.574 176.291 176.870 -0.008 0.000 1.073 37 L CA -0.057 54.731 54.840 -0.087 0.000 0.822 37 L CB 0.091 42.025 42.059 -0.209 0.000 1.186 37 L HN 0.516 nan 8.230 nan 0.000 0.436 38 E N 5.521 125.776 120.200 0.092 0.000 2.102 38 E HA 0.270 4.686 4.350 0.111 0.000 0.263 38 E C -1.128 175.581 176.600 0.181 0.000 0.894 38 E CA -0.556 55.939 56.400 0.159 0.000 0.746 38 E CB 1.633 31.462 29.700 0.214 0.000 1.129 38 E HN 0.502 nan 8.360 nan 0.000 0.416 39 L N 4.268 125.583 121.223 0.155 0.000 2.353 39 L HA 0.243 4.649 4.340 0.111 0.000 0.269 39 L C -0.499 176.487 176.870 0.193 0.000 1.085 39 L CA 0.019 54.966 54.840 0.179 0.000 0.938 39 L CB 0.434 42.590 42.059 0.161 0.000 1.312 39 L HN 0.436 nan 8.230 nan 0.000 0.429 40 T N -1.431 113.302 114.554 0.299 0.000 2.908 40 T HA 0.524 4.940 4.350 0.111 0.000 0.290 40 T C -0.576 174.424 174.700 0.500 0.000 1.034 40 T CA -0.556 61.717 62.100 0.289 0.000 1.010 40 T CB 0.774 69.836 68.868 0.323 0.000 1.068 40 T HN 0.455 nan 8.240 nan 0.000 0.481 41 W N 0.466 121.937 121.300 0.285 0.000 5.820 41 W HA -0.064 4.663 4.660 0.110 0.000 0.415 41 W C -1.030 175.659 176.519 0.284 0.000 1.627 41 W CA -0.402 57.097 57.345 0.257 0.000 0.991 41 W CB -1.942 27.607 29.460 0.149 0.000 2.842 41 W HN 0.491 nan 8.180 nan 0.000 1.416 42 L N 2.968 124.396 121.223 0.343 0.000 2.417 42 L HA 0.303 4.709 4.340 0.111 0.000 0.258 42 L C -0.702 176.290 176.870 0.202 0.000 1.088 42 L CA -1.923 53.076 54.840 0.264 0.000 0.975 42 L CB 0.381 42.570 42.059 0.217 0.000 1.341 42 L HN -0.191 nan 8.230 nan 0.000 0.431 43 P HA -0.048 nan 4.420 nan 0.000 0.240 43 P C 0.054 177.429 177.300 0.124 0.000 1.190 43 P CA 0.436 63.651 63.100 0.192 0.000 0.781 43 P CB 0.380 32.227 31.700 0.245 0.000 0.931 44 N N 1.037 119.793 118.700 0.093 0.000 2.424 44 N HA 0.082 4.888 4.740 0.111 0.000 0.271 44 N C -0.396 175.125 175.510 0.018 0.000 0.985 44 N CA -0.261 52.815 53.050 0.044 0.000 0.921 44 N CB 1.577 40.074 38.487 0.017 0.000 1.149 44 N HN -0.083 nan 8.380 nan 0.000 0.492 45 E N 1.794 122.005 120.200 0.018 0.000 2.447 45 E HA -0.028 4.388 4.350 0.111 0.000 0.259 45 E C 0.278 176.859 176.600 -0.032 0.000 1.196 45 E CA 0.029 56.430 56.400 0.000 0.000 0.995 45 E CB 0.385 30.086 29.700 0.002 0.000 0.974 45 E HN 0.644 nan 8.360 nan 0.000 0.465 46 N N -1.047 117.628 118.700 -0.042 0.000 2.965 46 N HA -0.177 4.629 4.740 0.111 0.000 0.232 46 N C -0.675 174.783 175.510 -0.086 0.000 0.913 46 N CA 0.446 53.462 53.050 -0.056 0.000 0.981 46 N CB -0.846 37.611 38.487 -0.049 0.000 1.077 46 N HN 0.218 nan 8.380 nan 0.000 0.589 47 L N 2.165 123.319 121.223 -0.115 0.000 2.456 47 L HA 0.045 4.451 4.340 0.111 0.000 0.272 47 L C 1.947 178.790 176.870 -0.045 0.000 1.189 47 L CA 0.786 55.508 54.840 -0.196 0.000 0.846 47 L CB 0.379 42.285 42.059 -0.255 0.000 1.111 47 L HN 0.034 nan 8.230 nan 0.000 0.475 48 D N 2.226 122.653 120.400 0.045 0.000 2.097 48 D HA -0.161 4.545 4.640 0.111 0.000 0.197 48 D C 1.397 177.689 176.300 -0.013 0.000 0.984 48 D CA 0.883 54.923 54.000 0.066 0.000 0.826 48 D CB 0.237 41.122 40.800 0.141 0.000 0.973 48 D HN 0.421 nan 8.370 nan 0.000 0.460 49 L N -0.235 120.986 121.223 -0.004 0.000 4.232 49 L HA -0.240 4.166 4.340 0.111 0.000 0.415 49 L C 1.518 177.976 176.870 -0.688 0.000 1.168 49 L CA 0.720 55.239 54.840 -0.535 0.000 0.966 49 L CB -2.198 39.628 42.059 -0.388 0.000 2.052 49 L HN -0.063 nan 8.230 nan 0.000 0.887 50 S N -0.820 114.685 115.700 -0.325 0.000 2.453 50 S HA -0.047 4.489 4.470 0.111 0.000 0.231 50 S C 1.568 176.061 174.600 -0.179 0.000 1.005 50 S CA 1.211 59.296 58.200 -0.192 0.000 0.949 50 S CB -0.287 62.900 63.200 -0.021 0.000 0.774 50 S HN 0.698 nan 8.310 nan 0.000 0.510 51 F N 0.278 120.201 119.950 -0.044 0.000 2.451 51 F HA 0.101 4.694 4.527 0.110 0.000 0.299 51 F C 1.428 177.194 175.800 -0.056 0.000 1.101 51 F CA 0.216 58.200 58.000 -0.027 0.000 1.436 51 F CB -0.773 38.230 39.000 0.004 0.000 1.074 51 F HN 0.065 nan 8.300 nan 0.000 0.553 52 L N 1.054 121.985 121.223 -0.486 0.000 2.291 52 L HA -0.086 4.320 4.340 0.111 0.000 0.214 52 L C 1.740 178.470 176.870 -0.233 0.000 1.120 52 L CA 0.891 55.474 54.840 -0.429 0.000 0.799 52 L CB -1.387 40.157 42.059 -0.858 0.000 0.925 52 L HN 0.126 nan 8.230 nan 0.000 0.446 53 D N -0.086 120.202 120.400 -0.186 0.000 2.149 53 D HA -0.172 4.534 4.640 0.111 0.000 0.198 53 D C 1.551 177.828 176.300 -0.038 0.000 0.990 53 D CA 1.102 55.038 54.000 -0.107 0.000 0.839 53 D CB -0.007 40.743 40.800 -0.083 0.000 0.948 53 D HN 0.362 nan 8.370 nan 0.000 0.460 54 N N 0.048 118.748 118.700 -0.001 0.000 2.299 54 N HA 0.074 4.880 4.740 0.111 0.000 0.187 54 N C 0.492 176.033 175.510 0.052 0.000 1.099 54 N CA -0.080 52.987 53.050 0.029 0.000 0.867 54 N CB 1.067 39.581 38.487 0.046 0.000 0.974 54 N HN 0.240 nan 8.380 nan 0.000 0.477 55 I N 1.463 122.071 120.570 0.063 0.000 2.587 55 I HA -0.042 4.194 4.170 0.111 0.000 0.284 55 I C 1.727 177.887 176.117 0.073 0.000 1.134 55 I CA 0.317 61.670 61.300 0.088 0.000 1.410 55 I CB 0.896 38.966 38.000 0.118 0.000 1.392 55 I HN -0.011 nan 8.210 nan 0.000 0.545 56 R N 4.739 125.279 120.500 0.066 0.000 2.225 56 R HA 0.235 4.642 4.340 0.111 0.000 0.194 56 R C 0.275 176.597 176.300 0.036 0.000 0.949 56 R CA 0.217 56.345 56.100 0.048 0.000 1.088 56 R CB 0.640 30.972 30.300 0.054 0.000 1.106 56 R HN 0.723 nan 8.270 nan 0.000 0.566 57 E N 0.207 120.432 120.200 0.041 0.000 2.308 57 E HA 0.317 4.733 4.350 0.111 0.000 0.275 57 E C -1.835 174.687 176.600 -0.131 0.000 0.890 57 E CA -0.799 55.599 56.400 -0.003 0.000 0.754 57 E CB 2.557 32.324 29.700 0.112 0.000 1.207 57 E HN -0.061 nan 8.360 nan 0.000 0.426 58 V N 3.912 123.739 119.914 -0.145 0.000 2.443 58 V HA 0.161 4.347 4.120 0.111 0.000 0.293 58 V C 1.170 177.155 176.094 -0.181 0.000 1.021 58 V CA -0.075 62.111 62.300 -0.189 0.000 0.848 58 V CB 1.235 32.978 31.823 -0.133 0.000 0.998 58 V HN 0.998 nan 8.190 nan 0.000 0.424 59 T N 1.782 116.182 114.554 -0.256 0.000 2.812 59 T HA 0.047 4.463 4.350 0.111 0.000 0.264 59 T C 1.219 175.868 174.700 -0.085 0.000 1.042 59 T CA 1.010 63.015 62.100 -0.159 0.000 1.140 59 T CB -0.015 68.754 68.868 -0.165 0.000 0.870 59 T HN 0.761 nan 8.240 nan 0.000 0.445 60 G N 0.826 109.556 108.800 -0.116 0.000 2.666 60 G HA2 0.511 4.538 3.960 0.111 0.000 0.207 60 G HA3 0.511 4.538 3.960 0.111 0.000 0.207 60 G C -0.361 174.514 174.900 -0.043 0.000 1.481 60 G CA -0.700 44.339 45.100 -0.101 0.000 1.071 60 G HN 0.698 nan 8.290 nan 0.000 0.572 61 Y N -1.641 118.680 120.300 0.035 0.000 2.326 61 Y HA 0.727 5.343 4.550 0.110 0.000 0.324 61 Y C -0.056 175.839 175.900 -0.008 0.000 1.291 61 Y CA -1.425 56.696 58.100 0.035 0.000 1.348 61 Y CB 0.873 39.395 38.460 0.103 0.000 1.294 61 Y HN 0.194 nan 8.280 nan 0.000 0.525 62 I N 3.284 123.984 120.570 0.216 0.000 2.339 62 I HA 0.257 4.493 4.170 0.111 0.000 0.290 62 I C -1.159 175.055 176.117 0.161 0.000 0.994 62 I CA -0.783 60.579 61.300 0.103 0.000 1.191 62 I CB 1.644 39.596 38.000 -0.082 0.000 1.343 62 I HN 0.566 nan 8.210 nan 0.000 0.458 63 L N 8.820 130.144 121.223 0.168 0.000 2.333 63 L HA 0.622 5.028 4.340 0.111 0.000 0.280 63 L C -1.101 175.773 176.870 0.006 0.000 1.004 63 L CA -0.023 54.809 54.840 -0.014 0.000 0.820 63 L CB 1.275 43.248 42.059 -0.142 0.000 1.247 63 L HN 0.425 nan 8.230 nan 0.000 0.416 64 I N 4.557 125.102 120.570 -0.042 0.000 2.420 64 I HA 0.454 4.691 4.170 0.111 0.000 0.282 64 I C -0.410 175.680 176.117 -0.045 0.000 1.019 64 I CA -0.141 61.161 61.300 0.003 0.000 1.130 64 I CB 1.617 39.641 38.000 0.039 0.000 1.262 64 I HN 0.649 nan 8.210 nan 0.000 0.454 65 S N 4.757 120.446 115.700 -0.018 0.000 2.547 65 S HA 0.432 4.969 4.470 0.111 0.000 0.281 65 S C 0.176 174.706 174.600 -0.117 0.000 1.118 65 S CA -0.318 57.856 58.200 -0.044 0.000 0.947 65 S CB 0.611 63.839 63.200 0.047 0.000 1.053 65 S HN 0.802 nan 8.310 nan 0.000 0.482 66 H N -0.173 118.702 119.070 -0.325 0.000 2.899 66 H HA -0.143 4.479 4.556 0.110 0.000 0.282 66 H C -0.133 175.075 175.328 -0.199 0.000 1.198 66 H CA 0.972 56.748 56.048 -0.454 0.000 1.140 66 H CB -1.681 27.282 29.762 -1.331 0.000 1.317 66 H HN 0.429 nan 8.280 nan 0.000 0.375 67 V N 1.256 121.163 119.914 -0.011 0.000 2.383 67 V HA 0.186 4.372 4.120 0.111 0.000 0.275 67 V C 0.506 176.637 176.094 0.061 0.000 1.036 67 V CA -0.026 62.312 62.300 0.063 0.000 0.889 67 V CB 1.547 33.420 31.823 0.083 0.000 0.985 67 V HN 0.163 nan 8.190 nan 0.000 0.459 68 D N 4.330 124.780 120.400 0.085 0.000 2.433 68 D HA 0.170 4.877 4.640 0.111 0.000 0.211 68 D C 0.507 176.862 176.300 0.093 0.000 1.114 68 D CA 0.195 54.249 54.000 0.091 0.000 0.837 68 D CB 0.699 41.557 40.800 0.097 0.000 0.984 68 D HN 0.445 nan 8.370 nan 0.000 0.505 69 V N 1.751 121.710 119.914 0.074 0.000 2.720 69 V HA -0.120 4.067 4.120 0.111 0.000 0.307 69 V C 1.944 178.079 176.094 0.069 0.000 1.071 69 V CA 0.427 62.756 62.300 0.049 0.000 1.199 69 V CB 1.177 33.015 31.823 0.025 0.000 0.900 69 V HN 0.027 nan 8.190 nan 0.000 0.494 70 K N 3.166 123.590 120.400 0.040 0.000 2.057 70 K HA -0.091 4.295 4.320 0.111 0.000 0.207 70 K C 0.960 177.607 176.600 0.080 0.000 1.049 70 K CA 1.480 57.796 56.287 0.049 0.000 0.931 70 K CB 0.091 32.504 32.500 -0.145 0.000 0.714 70 K HN 0.576 nan 8.250 nan 0.000 0.440 71 K N 0.844 121.258 120.400 0.024 0.000 2.616 71 K HA 0.202 4.589 4.320 0.111 0.000 0.241 71 K C -1.696 174.901 176.600 -0.005 0.000 0.961 71 K CA -0.470 55.834 56.287 0.028 0.000 0.942 71 K CB 1.838 34.335 32.500 -0.005 0.000 1.153 71 K HN -0.173 nan 8.250 nan 0.000 0.452 72 V N 4.758 124.687 119.914 0.025 0.000 2.385 72 V HA 0.297 4.484 4.120 0.111 0.000 0.269 72 V C -0.272 175.802 176.094 -0.033 0.000 1.043 72 V CA -0.698 61.582 62.300 -0.033 0.000 0.906 72 V CB 1.227 33.074 31.823 0.040 0.000 0.995 72 V HN 0.410 nan 8.190 nan 0.000 0.467 73 V N 5.732 125.539 119.914 -0.178 0.000 2.540 73 V HA 0.491 4.677 4.120 0.111 0.000 0.302 73 V C -0.689 175.211 176.094 -0.324 0.000 1.035 73 V CA -0.484 61.730 62.300 -0.143 0.000 0.873 73 V CB 1.776 33.524 31.823 -0.125 0.000 0.992 73 V HN 0.693 nan 8.190 nan 0.000 0.428 74 F N 5.640 125.500 119.950 -0.151 0.000 2.319 74 F HA 0.404 4.997 4.527 0.111 0.000 0.356 74 F C -1.607 174.094 175.800 -0.166 0.000 1.100 74 F CA -2.118 55.786 58.000 -0.160 0.000 1.220 74 F CB 1.271 40.172 39.000 -0.166 0.000 1.506 74 F HN 0.388 nan 8.300 nan 0.000 0.512 75 P HA -0.138 nan 4.420 nan 0.000 0.219 75 P C 0.671 177.945 177.300 -0.043 0.000 1.146 75 P CA 1.546 64.612 63.100 -0.057 0.000 0.808 75 P CB 0.246 31.905 31.700 -0.068 0.000 0.779 76 K N -2.042 118.349 120.400 -0.014 0.000 2.477 76 K HA 0.209 4.595 4.320 0.111 0.000 0.208 76 K C 0.315 176.912 176.600 -0.005 0.000 1.117 76 K CA -0.308 55.971 56.287 -0.013 0.000 1.039 76 K CB 0.409 32.908 32.500 -0.003 0.000 0.937 76 K HN 0.095 nan 8.250 nan 0.000 0.570 77 L N 3.292 124.522 121.223 0.011 0.000 2.534 77 L HA -0.069 4.337 4.340 0.111 0.000 0.271 77 L C 1.100 177.926 176.870 -0.073 0.000 1.178 77 L CA 0.638 55.465 54.840 -0.021 0.000 0.907 77 L CB 0.507 42.531 42.059 -0.058 0.000 1.164 77 L HN 0.347 nan 8.230 nan 0.000 0.482 78 Q N 5.802 125.575 119.800 -0.045 0.000 2.342 78 Q HA 0.251 4.657 4.340 0.111 0.000 0.261 78 Q C 0.136 176.125 176.000 -0.019 0.000 0.841 78 Q CA -0.172 55.607 55.803 -0.039 0.000 0.969 78 Q CB 0.610 29.337 28.738 -0.018 0.000 1.136 78 Q HN 0.676 nan 8.270 nan 0.000 0.528 79 I N -1.449 119.115 120.570 -0.010 0.000 2.647 79 I HA 0.611 4.847 4.170 0.111 0.000 0.295 79 I C -1.422 174.688 176.117 -0.012 0.000 1.078 79 I CA -1.556 59.747 61.300 0.005 0.000 1.048 79 I CB 2.309 40.327 38.000 0.029 0.000 1.239 79 I HN -0.047 nan 8.210 nan 0.000 0.421 80 I N 6.076 126.647 120.570 0.000 0.000 2.382 80 I HA 0.457 4.693 4.170 0.111 0.000 0.286 80 I C 0.973 177.101 176.117 0.019 0.000 1.002 80 I CA -0.575 60.720 61.300 -0.008 0.000 1.135 80 I CB 1.755 39.754 38.000 -0.003 0.000 1.288 80 I HN 0.683 nan 8.210 nan 0.000 0.448 81 R N 3.930 124.433 120.500 0.006 0.000 2.153 81 R HA 0.081 4.487 4.340 0.111 0.000 0.218 81 R C 1.317 177.638 176.300 0.036 0.000 1.072 81 R CA 0.641 56.754 56.100 0.021 0.000 0.990 81 R CB -0.013 30.293 30.300 0.010 0.000 0.889 81 R HN 0.987 nan 8.270 nan 0.000 0.452 82 G N 1.957 110.782 108.800 0.042 0.000 2.323 82 G HA2 -0.318 3.708 3.960 0.111 0.000 0.292 82 G HA3 -0.318 3.708 3.960 0.111 0.000 0.292 82 G C 0.590 175.534 174.900 0.073 0.000 1.040 82 G CA 0.491 45.639 45.100 0.080 0.000 0.942 82 G HN 0.356 nan 8.290 nan 0.000 0.506 83 R N -0.676 119.853 120.500 0.048 0.000 2.275 83 R HA 0.055 4.461 4.340 0.111 0.000 0.199 83 R C 0.418 176.756 176.300 0.063 0.000 0.989 83 R CA 1.326 57.453 56.100 0.045 0.000 1.016 83 R CB 0.192 30.507 30.300 0.025 0.000 0.918 83 R HN 0.477 nan 8.270 nan 0.000 0.473 84 T N 0.649 115.256 114.554 0.088 0.000 2.848 84 T HA 0.522 4.938 4.350 0.111 0.000 0.285 84 T C -0.374 174.515 174.700 0.314 0.000 0.995 84 T CA -0.640 61.551 62.100 0.151 0.000 0.970 84 T CB 2.242 71.168 68.868 0.096 0.000 0.976 84 T HN -0.074 nan 8.240 nan 0.000 0.441 85 L N 2.252 123.662 121.223 0.311 0.000 2.341 85 L HA 0.672 5.078 4.340 0.111 0.000 0.267 85 L C -0.839 176.123 176.870 0.154 0.000 1.009 85 L CA -1.265 53.745 54.840 0.283 0.000 0.819 85 L CB 2.009 44.126 42.059 0.097 0.000 1.323 85 L HN 0.647 nan 8.230 nan 0.000 0.425 86 F N 0.991 120.737 119.950 -0.340 0.000 2.408 86 F HA 0.573 5.166 4.527 0.110 0.000 0.344 86 F C -0.078 175.543 175.800 -0.299 0.000 1.112 86 F CA 0.131 57.759 58.000 -0.620 0.000 1.096 86 F CB 1.434 39.731 39.000 -1.171 0.000 1.129 86 F HN 0.345 nan 8.300 nan 0.000 0.486 87 S N 5.729 120.795 115.700 -1.057 0.000 2.569 87 S HA 0.492 5.028 4.470 0.111 0.000 0.280 87 S C 0.446 174.466 174.600 -0.966 0.000 1.111 87 S CA -0.749 56.972 58.200 -0.799 0.000 0.887 87 S CB 1.927 64.900 63.200 -0.378 0.000 1.095 87 S HN 0.777 nan 8.310 nan 0.000 0.476 88 L N 0.866 121.702 121.223 -0.644 0.000 2.357 88 L HA 0.354 4.761 4.340 0.111 0.000 0.211 88 L C 0.878 177.507 176.870 -0.401 0.000 1.075 88 L CA 0.353 54.886 54.840 -0.513 0.000 0.830 88 L CB 0.243 42.096 42.059 -0.343 0.000 0.996 88 L HN 0.554 nan 8.230 nan 0.000 0.467 89 S N -1.832 113.711 115.700 -0.262 0.000 2.537 89 S HA 0.213 4.749 4.470 0.111 0.000 0.270 89 S C 0.390 174.951 174.600 -0.066 0.000 1.142 89 S CA -0.550 57.577 58.200 -0.123 0.000 0.870 89 S CB 2.151 65.297 63.200 -0.090 0.000 1.112 89 S HN -0.114 nan 8.310 nan 0.000 0.466 90 V N 3.717 123.647 119.914 0.027 0.000 2.439 90 V HA -0.131 4.056 4.120 0.111 0.000 0.253 90 V C 2.549 178.620 176.094 -0.038 0.000 1.074 90 V CA 3.358 65.660 62.300 0.003 0.000 1.076 90 V CB -0.926 30.915 31.823 0.030 0.000 0.664 90 V HN 1.020 nan 8.190 nan 0.000 0.461 91 E N -0.636 119.541 120.200 -0.037 0.000 2.285 91 E HA -0.061 4.355 4.350 0.111 0.000 0.194 91 E C 1.182 177.741 176.600 -0.069 0.000 0.997 91 E CA 0.872 57.245 56.400 -0.045 0.000 0.845 91 E CB -0.176 29.506 29.700 -0.032 0.000 0.782 91 E HN 0.797 nan 8.360 nan 0.000 0.491 92 E N 0.485 120.627 120.200 -0.096 0.000 2.330 92 E HA 0.380 4.797 4.350 0.111 0.000 0.256 92 E C -0.245 176.241 176.600 -0.190 0.000 1.146 92 E CA -0.627 55.700 56.400 -0.121 0.000 0.945 92 E CB 0.219 29.848 29.700 -0.118 0.000 1.182 92 E HN 0.397 nan 8.360 nan 0.000 0.480 93 E N 0.620 120.670 120.200 -0.251 0.000 2.437 93 E HA 0.025 4.442 4.350 0.111 0.000 0.263 93 E C -0.522 175.706 176.600 -0.620 0.000 1.030 93 E CA 0.584 56.725 56.400 -0.430 0.000 0.934 93 E CB 0.223 29.587 29.700 -0.560 0.000 0.943 93 E HN 0.103 nan 8.360 nan 0.000 0.444 94 K N 2.048 122.129 120.400 -0.532 0.000 2.235 94 K HA 0.335 4.722 4.320 0.111 0.000 0.266 94 K C -1.093 175.251 176.600 -0.426 0.000 0.980 94 K CA -0.586 55.450 56.287 -0.418 0.000 0.849 94 K CB 0.926 33.309 32.500 -0.194 0.000 1.098 94 K HN 0.376 nan 8.250 nan 0.000 0.445 95 Y N 0.357 120.620 120.300 -0.061 0.000 2.342 95 Y HA 0.292 4.909 4.550 0.110 0.000 0.334 95 Y C 0.980 176.911 175.900 0.053 0.000 1.067 95 Y CA -0.606 57.496 58.100 0.004 0.000 1.128 95 Y CB 1.832 40.319 38.460 0.045 0.000 1.200 95 Y HN 0.766 nan 8.280 nan 0.000 0.464 96 A N 3.081 126.032 122.820 0.218 0.000 2.044 96 A HA 0.247 4.634 4.320 0.111 0.000 0.213 96 A C 0.043 177.726 177.584 0.164 0.000 1.169 96 A CA 0.471 52.626 52.037 0.197 0.000 0.724 96 A CB 0.237 19.314 19.000 0.129 0.000 0.840 96 A HN 0.674 nan 8.150 nan 0.000 0.463 97 L N -0.906 120.376 121.223 0.098 0.000 2.438 97 L HA 0.692 5.098 4.340 0.111 0.000 0.270 97 L C -1.996 174.798 176.870 -0.127 0.000 0.972 97 L CA -0.872 53.943 54.840 -0.043 0.000 0.831 97 L CB 2.135 44.112 42.059 -0.136 0.000 1.273 97 L HN 0.203 nan 8.230 nan 0.000 0.405 98 F N 5.865 125.574 119.950 -0.403 0.000 2.653 98 F HA 0.510 5.103 4.527 0.110 0.000 0.327 98 F C -1.132 174.378 175.800 -0.484 0.000 1.195 98 F CA -0.666 56.987 58.000 -0.578 0.000 0.993 98 F CB 1.722 40.397 39.000 -0.541 0.000 1.259 98 F HN 0.165 nan 8.300 nan 0.000 0.478 99 V N 3.296 122.651 119.914 -0.931 0.000 2.459 99 V HA 0.945 5.131 4.120 0.111 0.000 0.295 99 V C -0.894 174.787 176.094 -0.688 0.000 1.029 99 V CA 0.010 61.971 62.300 -0.565 0.000 0.874 99 V CB 1.358 33.048 31.823 -0.222 0.000 0.985 99 V HN 0.902 nan 8.190 nan 0.000 0.438 100 T N 3.280 117.583 114.554 -0.419 0.000 2.894 100 T HA 0.537 4.953 4.350 0.111 0.000 0.309 100 T C -0.814 173.768 174.700 -0.197 0.000 1.208 100 T CA -0.156 61.739 62.100 -0.342 0.000 1.016 100 T CB 0.911 69.671 68.868 -0.179 0.000 1.192 100 T HN 1.108 nan 8.240 nan 0.000 0.491 101 Y N 0.673 120.797 120.300 -0.295 0.000 3.054 101 Y HA -0.113 4.504 4.550 0.110 0.000 0.210 101 Y C 0.630 176.285 175.900 -0.408 0.000 1.212 101 Y CA 1.025 58.886 58.100 -0.398 0.000 1.118 101 Y CB -1.519 36.528 38.460 -0.689 0.000 1.292 101 Y HN 0.451 nan 8.280 nan 0.000 0.533 102 S N -0.803 114.813 115.700 -0.141 0.000 2.513 102 S HA 0.538 5.074 4.470 0.111 0.000 0.299 102 S C 0.705 175.299 174.600 -0.010 0.000 1.087 102 S CA -1.014 57.139 58.200 -0.078 0.000 1.012 102 S CB 1.444 64.606 63.200 -0.063 0.000 1.044 102 S HN 0.292 nan 8.310 nan 0.000 0.485 103 K N 2.300 122.722 120.400 0.036 0.000 2.437 103 K HA 0.205 4.592 4.320 0.111 0.000 0.205 103 K C 0.564 177.226 176.600 0.104 0.000 1.026 103 K CA -0.136 56.194 56.287 0.071 0.000 1.153 103 K CB 0.222 32.778 32.500 0.093 0.000 0.863 103 K HN 0.600 nan 8.250 nan 0.000 0.502 104 M N -0.368 119.293 119.600 0.102 0.000 2.245 104 M HA 0.028 4.574 4.480 0.111 0.000 0.344 104 M C -0.046 176.363 176.300 0.181 0.000 1.170 104 M CA 0.702 56.104 55.300 0.170 0.000 1.135 104 M CB 0.181 32.861 32.600 0.134 0.000 1.574 104 M HN 0.007 nan 8.290 nan 0.000 0.452 105 Y N 2.068 122.395 120.300 0.044 0.000 2.206 105 Y HA 0.015 4.631 4.550 0.110 0.000 0.292 105 Y C 1.469 177.412 175.900 0.072 0.000 1.123 105 Y CA 1.732 59.860 58.100 0.047 0.000 1.142 105 Y CB -0.189 38.299 38.460 0.046 0.000 1.006 105 Y HN 0.811 nan 8.280 nan 0.000 0.518 106 T N -1.957 112.752 114.554 0.258 0.000 2.912 106 T HA 0.482 4.898 4.350 0.111 0.000 0.299 106 T C -1.158 173.666 174.700 0.207 0.000 1.052 106 T CA -0.758 61.481 62.100 0.231 0.000 0.996 106 T CB 1.525 70.533 68.868 0.234 0.000 1.070 106 T HN 0.030 nan 8.240 nan 0.000 0.465 107 L N 2.575 123.948 121.223 0.250 0.000 2.277 107 L HA 0.483 4.889 4.340 0.111 0.000 0.284 107 L C -0.481 176.609 176.870 0.367 0.000 1.028 107 L CA -0.486 54.532 54.840 0.298 0.000 0.835 107 L CB 0.830 43.105 42.059 0.360 0.000 1.215 107 L HN 0.859 nan 8.230 nan 0.000 0.425 108 E N 6.449 126.792 120.200 0.238 0.000 2.073 108 E HA 0.311 4.728 4.350 0.111 0.000 0.269 108 E C -0.457 176.091 176.600 -0.087 0.000 0.917 108 E CA -0.194 56.291 56.400 0.141 0.000 0.757 108 E CB 1.445 31.190 29.700 0.075 0.000 1.111 108 E HN 0.555 nan 8.360 nan 0.000 0.410 109 I N 4.549 124.763 120.570 -0.594 0.000 2.886 109 I HA 0.217 4.453 4.170 0.111 0.000 0.311 109 I C -2.184 173.097 176.117 -1.394 0.000 1.287 109 I CA -1.962 58.814 61.300 -0.874 0.000 0.995 109 I CB -0.028 37.449 38.000 -0.872 0.000 1.962 109 I HN 0.184 nan 8.210 nan 0.000 0.586 110 P HA 0.051 nan 4.420 nan 0.000 0.273 110 P C 0.295 177.358 177.300 -0.395 0.000 1.250 110 P CA 0.337 63.051 63.100 -0.644 0.000 0.793 110 P CB 0.995 32.541 31.700 -0.258 0.000 1.011 111 D N -2.682 117.587 120.400 -0.218 0.000 2.705 111 D HA -0.175 4.532 4.640 0.111 0.000 0.187 111 D C -0.014 176.206 176.300 -0.134 0.000 1.015 111 D CA 0.750 54.670 54.000 -0.133 0.000 1.030 111 D CB -1.240 39.493 40.800 -0.111 0.000 1.100 111 D HN 0.307 nan 8.370 nan 0.000 0.439 112 L N 1.354 122.445 121.223 -0.220 0.000 2.477 112 L HA 0.232 4.639 4.340 0.111 0.000 0.272 112 L C 1.413 178.260 176.870 -0.038 0.000 1.157 112 L CA 0.732 55.486 54.840 -0.143 0.000 0.889 112 L CB 0.417 42.347 42.059 -0.214 0.000 1.158 112 L HN 0.046 nan 8.230 nan 0.000 0.473 113 R N 2.047 122.541 120.500 -0.011 0.000 2.164 113 R HA 0.254 4.661 4.340 0.111 0.000 0.198 113 R C -0.379 175.946 176.300 0.041 0.000 1.028 113 R CA 0.036 56.143 56.100 0.011 0.000 1.083 113 R CB 0.429 30.739 30.300 0.016 0.000 1.026 113 R HN 0.610 nan 8.270 nan 0.000 0.514 114 D N -0.028 120.404 120.400 0.053 0.000 2.896 114 D HA 0.229 4.935 4.640 0.111 0.000 0.241 114 D C -1.519 174.831 176.300 0.084 0.000 1.188 114 D CA -0.369 53.675 54.000 0.073 0.000 0.879 114 D CB 2.763 43.602 40.800 0.065 0.000 1.553 114 D HN -0.259 nan 8.370 nan 0.000 0.515 115 V N 5.558 125.539 119.914 0.112 0.000 2.293 115 V HA 0.203 4.389 4.120 0.111 0.000 0.275 115 V C 1.498 177.648 176.094 0.093 0.000 1.021 115 V CA -0.320 62.044 62.300 0.108 0.000 0.815 115 V CB 1.277 33.189 31.823 0.147 0.000 1.025 115 V HN 0.568 nan 8.190 nan 0.000 0.448 116 L N 3.270 124.536 121.223 0.073 0.000 2.156 116 L HA 0.135 4.541 4.340 0.111 0.000 0.208 116 L C 1.126 178.034 176.870 0.063 0.000 1.095 116 L CA 1.186 56.065 54.840 0.066 0.000 0.770 116 L CB 0.067 42.159 42.059 0.055 0.000 0.914 116 L HN 0.679 nan 8.230 nan 0.000 0.439 117 N N -0.796 117.941 118.700 0.061 0.000 2.308 117 N HA 0.412 5.219 4.740 0.111 0.000 0.283 117 N C -0.706 174.838 175.510 0.058 0.000 1.105 117 N CA 0.525 53.607 53.050 0.054 0.000 0.840 117 N CB 2.191 40.705 38.487 0.046 0.000 1.633 117 N HN 0.121 nan 8.380 nan 0.000 0.476 118 G N 1.677 110.501 108.800 0.041 0.000 2.663 118 G HA2 -0.144 3.882 3.960 0.111 0.000 0.686 118 G HA3 -0.144 3.882 3.960 0.111 0.000 0.686 118 G C -1.300 173.623 174.900 0.039 0.000 1.288 118 G CA -0.725 44.391 45.100 0.027 0.000 0.836 118 G HN 0.643 nan 8.290 nan 0.000 0.584 119 Q N -1.666 118.144 119.800 0.016 0.000 2.207 119 Q HA 0.762 5.169 4.340 0.111 0.000 0.237 119 Q C -0.124 175.985 176.000 0.182 0.000 0.998 119 Q CA -0.976 54.866 55.803 0.064 0.000 0.951 119 Q CB 2.219 30.950 28.738 -0.012 0.000 1.213 119 Q HN 0.624 nan 8.270 nan 0.000 0.499 120 V N -0.017 119.952 119.914 0.091 0.000 2.555 120 V HA 0.809 4.995 4.120 0.111 0.000 0.302 120 V C -0.218 175.752 176.094 -0.207 0.000 1.038 120 V CA -0.567 61.620 62.300 -0.188 0.000 0.887 120 V CB 1.718 33.149 31.823 -0.653 0.000 0.991 120 V HN 0.820 nan 8.190 nan 0.000 0.434 121 G N 2.884 111.350 108.800 -0.556 0.000 2.701 121 G HA2 0.749 4.775 3.960 0.111 0.000 0.300 121 G HA3 0.749 4.775 3.960 0.111 0.000 0.300 121 G C -1.709 172.440 174.900 -1.251 0.000 1.410 121 G CA -0.368 44.351 45.100 -0.635 0.000 1.014 121 G HN 0.377 nan 8.290 nan 0.000 0.509 122 F N 0.616 120.148 119.950 -0.697 0.000 2.536 122 F HA 0.524 5.117 4.527 0.110 0.000 0.322 122 F C -0.237 175.043 175.800 -0.867 0.000 1.144 122 F CA -0.703 56.865 58.000 -0.719 0.000 0.924 122 F CB 2.671 41.380 39.000 -0.485 0.000 1.181 122 F HN 0.411 nan 8.300 nan 0.000 0.438 123 H N 2.180 120.970 119.070 -0.466 0.000 2.877 123 H HA 0.367 4.989 4.556 0.110 0.000 0.347 123 H C -0.424 174.590 175.328 -0.523 0.000 1.042 123 H CA -1.194 54.620 56.048 -0.390 0.000 1.276 123 H CB 1.236 30.834 29.762 -0.275 0.000 1.681 123 H HN 0.525 nan 8.280 nan 0.000 0.521 124 N N 1.860 120.281 118.700 -0.466 0.000 2.725 124 N HA -0.212 4.594 4.740 0.111 0.000 0.249 124 N C -1.171 173.817 175.510 -0.870 0.000 1.103 124 N CA 0.800 53.387 53.050 -0.771 0.000 0.707 124 N CB -1.401 36.504 38.487 -0.970 0.000 1.043 124 N HN 0.782 nan 8.380 nan 0.000 0.553 125 N N -0.067 118.258 118.700 -0.625 0.000 2.469 125 N HA 0.203 5.009 4.740 0.111 0.000 0.253 125 N C 0.271 175.544 175.510 -0.395 0.000 0.970 125 N CA -0.483 52.312 53.050 -0.425 0.000 0.940 125 N CB 0.628 38.978 38.487 -0.227 0.000 1.128 125 N HN 0.100 nan 8.380 nan 0.000 0.503 126 Y N 1.426 121.640 120.300 -0.144 0.000 2.337 126 Y HA 0.017 4.634 4.550 0.111 0.000 0.293 126 Y C 1.552 177.341 175.900 -0.186 0.000 1.123 126 Y CA 0.726 58.738 58.100 -0.146 0.000 1.201 126 Y CB 0.131 38.521 38.460 -0.116 0.000 1.011 126 Y HN 0.492 nan 8.280 nan 0.000 0.545 127 N N -0.360 118.286 118.700 -0.090 0.000 2.325 127 N HA 0.046 4.852 4.740 0.111 0.000 0.182 127 N C 0.315 175.698 175.510 -0.211 0.000 1.088 127 N CA 0.115 53.005 53.050 -0.267 0.000 0.879 127 N CB 0.289 38.443 38.487 -0.556 0.000 0.983 127 N HN 0.223 nan 8.380 nan 0.000 0.471 128 L N 1.122 122.263 121.223 -0.137 0.000 2.485 128 L HA 0.027 4.433 4.340 0.111 0.000 0.275 128 L C -0.396 176.380 176.870 -0.158 0.000 1.207 128 L CA 0.374 55.154 54.840 -0.100 0.000 0.855 128 L CB 0.325 42.325 42.059 -0.099 0.000 1.114 128 L HN 0.130 nan 8.230 nan 0.000 0.485 129 c N 1.369 119.890 118.600 -0.131 0.000 3.171 129 c HA 0.464 5.100 4.570 0.111 0.000 0.308 129 c C 0.320 174.281 174.090 -0.214 0.000 1.334 129 c CA -0.453 55.701 56.329 -0.293 0.000 1.473 129 c CB 1.415 43.628 42.510 -0.494 0.000 1.866 129 c HN 1.089 nan 8.230 nan 0.000 0.465 130 H N -0.601 118.396 119.070 -0.121 0.000 3.636 130 H HA -0.169 4.453 4.556 0.111 0.000 0.179 130 H C 1.255 176.433 175.328 -0.250 0.000 0.968 130 H CA 1.306 57.265 56.048 -0.149 0.000 1.220 130 H CB -1.080 28.623 29.762 -0.098 0.000 1.023 130 H HN 0.531 nan 8.280 nan 0.000 0.366 131 M N 0.445 119.925 119.600 -0.201 0.000 2.319 131 M HA 0.024 4.570 4.480 0.111 0.000 0.265 131 M C 2.003 178.204 176.300 -0.166 0.000 1.068 131 M CA 1.672 56.805 55.300 -0.278 0.000 1.118 131 M CB -0.520 31.694 32.600 -0.643 0.000 1.395 131 M HN 0.316 nan 8.290 nan 0.000 0.435 132 R N -0.046 120.350 120.500 -0.173 0.000 2.148 132 R HA -0.017 4.389 4.340 0.111 0.000 0.223 132 R C 2.134 178.380 176.300 -0.090 0.000 1.088 132 R CA 1.627 57.665 56.100 -0.103 0.000 0.985 132 R CB -1.716 28.515 30.300 -0.116 0.000 0.880 132 R HN 0.525 nan 8.270 nan 0.000 0.451 133 T N -1.702 112.777 114.554 -0.125 0.000 3.067 133 T HA 0.172 4.588 4.350 0.111 0.000 0.261 133 T C 0.835 175.424 174.700 -0.186 0.000 1.110 133 T CA 0.052 62.088 62.100 -0.107 0.000 1.113 133 T CB -0.128 68.704 68.868 -0.060 0.000 0.917 133 T HN 0.026 nan 8.240 nan 0.000 0.499 134 I N 2.427 122.778 120.570 -0.365 0.000 2.529 134 I HA 0.167 4.404 4.170 0.111 0.000 0.284 134 I C 0.200 176.001 176.117 -0.527 0.000 1.082 134 I CA -0.506 60.402 61.300 -0.654 0.000 1.406 134 I CB 0.971 38.203 38.000 -1.280 0.000 1.405 134 I HN 0.117 nan 8.210 nan 0.000 0.548 135 Q N 5.718 125.273 119.800 -0.408 0.000 2.377 135 Q HA 0.063 4.469 4.340 0.111 0.000 0.249 135 Q C -0.131 175.710 176.000 -0.265 0.000 1.005 135 Q CA 0.092 55.786 55.803 -0.181 0.000 0.912 135 Q CB 0.718 29.501 28.738 0.075 0.000 1.223 135 Q HN 0.646 nan 8.270 nan 0.000 0.459 136 W N 0.875 122.175 121.300 0.001 0.000 2.770 136 W HA -0.058 4.667 4.660 0.109 0.000 0.256 136 W C 1.758 178.308 176.519 0.052 0.000 1.291 136 W CA 0.350 57.715 57.345 0.032 0.000 1.396 136 W CB 0.295 29.795 29.460 0.067 0.000 1.114 136 W HN 0.484 nan 8.180 nan 0.000 0.637 137 S N 0.314 116.150 115.700 0.227 0.000 2.442 137 S HA -0.236 4.301 4.470 0.111 0.000 0.236 137 S C 1.543 176.223 174.600 0.133 0.000 1.007 137 S CA 1.634 59.932 58.200 0.164 0.000 0.965 137 S CB -0.256 63.021 63.200 0.127 0.000 0.773 137 S HN 0.347 nan 8.310 nan 0.000 0.504 138 E N 1.587 121.850 120.200 0.105 0.000 2.158 138 E HA 0.064 4.480 4.350 0.111 0.000 0.191 138 E C 1.604 178.238 176.600 0.056 0.000 0.982 138 E CA 0.832 57.274 56.400 0.070 0.000 0.823 138 E CB -0.255 29.436 29.700 -0.015 0.000 0.766 138 E HN 0.599 nan 8.360 nan 0.000 0.468 139 I N -0.345 120.282 120.570 0.095 0.000 2.729 139 I HA 0.055 4.291 4.170 0.111 0.000 0.256 139 I C 0.264 176.490 176.117 0.182 0.000 1.115 139 I CA -0.014 61.374 61.300 0.147 0.000 1.446 139 I CB 0.415 38.557 38.000 0.237 0.000 1.176 139 I HN -0.149 nan 8.210 nan 0.000 0.446 140 V N 2.142 122.191 119.914 0.225 0.000 2.530 140 V HA 0.026 4.212 4.120 0.111 0.000 0.282 140 V C 1.378 177.551 176.094 0.131 0.000 1.048 140 V CA 0.281 62.688 62.300 0.179 0.000 0.997 140 V CB 1.297 33.234 31.823 0.191 0.000 0.987 140 V HN 0.428 nan 8.190 nan 0.000 0.477 141 S N 4.497 120.259 115.700 0.104 0.000 2.336 141 S HA -0.038 4.498 4.470 0.111 0.000 0.214 141 S C 0.671 175.317 174.600 0.077 0.000 1.032 141 S CA 0.785 59.036 58.200 0.085 0.000 1.001 141 S CB -0.218 63.026 63.200 0.074 0.000 0.953 141 S HN 0.721 nan 8.310 nan 0.000 0.430 142 N N 0.370 119.111 118.700 0.068 0.000 2.260 142 N HA 0.732 5.539 4.740 0.111 0.000 0.293 142 N C -0.286 175.253 175.510 0.048 0.000 1.058 142 N CA 0.525 53.608 53.050 0.056 0.000 0.824 142 N CB 2.072 40.585 38.487 0.043 0.000 1.551 142 N HN 0.807 nan 8.380 nan 0.000 0.475 154 A N 2.333 125.086 122.820 -0.111 0.000 1.999 154 A HA 0.138 4.525 4.320 0.111 0.000 0.261 154 A C -0.803 176.724 177.584 -0.094 0.000 1.316 154 A CA 1.137 53.121 52.037 -0.087 0.000 0.752 154 A CB -1.299 17.663 19.000 -0.063 0.000 1.166 154 A HN 0.650 nan 8.150 nan 0.000 0.311 155 P HA 0.236 nan 4.420 nan 0.000 0.255 155 P C 0.101 177.374 177.300 -0.044 0.000 1.248 155 P CA 0.441 63.481 63.100 -0.101 0.000 0.807 155 P CB -0.106 31.506 31.700 -0.146 0.000 1.150 156 E N -0.299 119.882 120.200 -0.033 0.000 2.269 156 E HA -0.241 4.175 4.350 0.111 0.000 0.223 156 E C 0.202 176.777 176.600 -0.041 0.000 1.244 156 E CA 0.442 56.831 56.400 -0.018 0.000 0.713 156 E CB -1.736 27.976 29.700 0.020 0.000 1.178 156 E HN 0.394 nan 8.360 nan 0.000 0.370 157 R N -0.524 119.939 120.500 -0.063 0.000 2.560 157 R HA 0.378 4.784 4.340 0.111 0.000 0.267 157 R C -1.070 175.189 176.300 -0.068 0.000 1.150 157 R CA 0.289 56.346 56.100 -0.072 0.000 0.997 157 R CB 1.088 31.316 30.300 -0.120 0.000 1.250 157 R HN 0.139 nan 8.270 nan 0.000 0.433 158 E N 2.923 123.098 120.200 -0.042 0.000 2.406 158 E HA 0.247 4.663 4.350 0.111 0.000 0.258 158 E C -0.896 175.684 176.600 -0.033 0.000 1.043 158 E CA 0.081 56.461 56.400 -0.033 0.000 0.929 158 E CB 0.460 30.152 29.700 -0.012 0.000 0.969 158 E HN 0.558 nan 8.360 nan 0.000 0.462 159 c N 5.833 124.396 118.600 -0.060 0.000 2.345 159 c HA 0.642 5.278 4.570 0.111 0.000 0.323 159 c C -1.920 172.158 174.090 -0.019 0.000 1.276 159 c CA -1.374 54.908 56.329 -0.078 0.000 1.543 159 c CB 1.234 43.604 42.510 -0.233 0.000 2.211 159 c HN 0.891 nan 8.230 nan 0.000 0.493 160 P HA 0.080 nan 4.420 nan 0.000 0.264 160 P C -0.439 176.965 177.300 0.172 0.000 1.183 160 P CA 0.190 63.367 63.100 0.129 0.000 0.763 160 P CB 0.523 32.325 31.700 0.171 0.000 0.807 161 K N 1.595 122.053 120.400 0.098 0.000 2.397 161 K HA 0.086 4.472 4.320 0.111 0.000 0.265 161 K C 0.252 176.919 176.600 0.112 0.000 0.982 161 K CA 0.018 56.356 56.287 0.086 0.000 0.931 161 K CB -0.010 32.510 32.500 0.032 0.000 0.943 161 K HN 0.471 nan 8.250 nan 0.000 0.501 162 c N 2.348 121.005 118.600 0.096 0.000 2.703 162 c HA -0.020 4.616 4.570 0.111 0.000 0.411 162 c C 1.013 175.143 174.090 0.067 0.000 1.290 162 c CA -0.564 55.804 56.329 0.066 0.000 2.054 162 c CB -0.647 41.892 42.510 0.048 0.000 2.732 162 c HN 0.676 nan 8.230 nan 0.000 0.650 163 H N 2.321 121.387 119.070 -0.006 0.000 3.016 163 H HA -0.045 4.577 4.556 0.110 0.000 0.345 163 H C 1.091 176.421 175.328 0.002 0.000 1.066 163 H CA 0.517 56.564 56.048 -0.001 0.000 1.390 163 H CB 0.791 30.552 29.762 -0.003 0.000 1.344 163 H HN 0.704 nan 8.280 nan 0.000 0.605 164 E N 2.678 122.507 120.200 -0.618 0.000 2.130 164 E HA -0.208 4.208 4.350 0.111 0.000 0.196 164 E C 2.072 178.562 176.600 -0.183 0.000 0.998 164 E CA 1.193 57.375 56.400 -0.363 0.000 0.806 164 E CB -0.535 28.934 29.700 -0.386 0.000 0.738 164 E HN 0.597 nan 8.360 nan 0.000 0.459 165 S N 0.406 116.050 115.700 -0.093 0.000 2.374 165 S HA -0.154 4.383 4.470 0.111 0.000 0.227 165 S C 1.016 175.676 174.600 0.101 0.000 1.037 165 S CA 0.770 59.051 58.200 0.135 0.000 1.024 165 S CB -0.296 63.125 63.200 0.369 0.000 0.861 165 S HN 0.345 nan 8.310 nan 0.000 0.456 166 c N 2.983 121.652 118.600 0.115 0.000 2.633 166 c HA 0.260 4.897 4.570 0.111 0.000 0.415 166 c C 2.255 176.372 174.090 0.045 0.000 1.393 166 c CA 0.251 56.639 56.329 0.099 0.000 1.700 166 c CB -0.259 42.309 42.510 0.098 0.000 2.541 166 c HN 0.757 nan 8.230 nan 0.000 0.603 167 T N -0.124 114.462 114.554 0.052 0.000 3.009 167 T HA -0.020 4.396 4.350 0.111 0.000 0.258 167 T C 0.925 175.489 174.700 -0.227 0.000 1.063 167 T CA 1.085 63.134 62.100 -0.085 0.000 1.139 167 T CB -0.053 68.752 68.868 -0.105 0.000 0.890 167 T HN 0.830 nan 8.240 nan 0.000 0.471 168 H N 0.851 119.943 119.070 0.038 0.000 4.199 168 H HA 0.702 5.325 4.556 0.111 0.000 0.167 168 H C 1.365 176.716 175.328 0.039 0.000 1.512 168 H CA 0.159 56.232 56.048 0.040 0.000 1.274 168 H CB -0.332 29.506 29.762 0.127 0.000 1.058 168 H HN 0.439 nan 8.280 nan 0.000 0.560 169 G N -1.010 107.918 108.800 0.212 0.000 2.568 169 G HA2 0.494 4.520 3.960 0.111 0.000 0.293 169 G HA3 0.494 4.520 3.960 0.111 0.000 0.293 169 G C -0.660 174.215 174.900 -0.042 0.000 1.347 169 G CA -0.021 45.093 45.100 0.022 0.000 1.039 169 G HN 0.880 nan 8.290 nan 0.000 0.523 170 c N -4.271 114.242 118.600 -0.145 0.000 3.318 170 c HA 0.659 5.296 4.570 0.111 0.000 0.322 170 c C 0.290 174.211 174.090 -0.282 0.000 1.398 170 c CA -1.101 55.133 56.329 -0.158 0.000 1.339 170 c CB 0.387 42.851 42.510 -0.077 0.000 1.668 170 c HN 0.800 nan 8.230 nan 0.000 0.462 171 W N 1.055 122.277 121.300 -0.130 0.000 2.630 171 W HA 0.491 5.217 4.660 0.110 0.000 0.271 171 W C 1.367 177.797 176.519 -0.148 0.000 1.244 171 W CA 1.404 58.690 57.345 -0.098 0.000 1.353 171 W CB 0.184 29.602 29.460 -0.072 0.000 1.080 171 W HN 1.207 nan 8.180 nan 0.000 0.594 172 G N -1.228 107.527 108.800 -0.074 0.000 2.896 172 G HA2 0.400 4.427 3.960 0.111 0.000 0.247 172 G HA3 0.400 4.427 3.960 0.111 0.000 0.247 172 G C 0.310 175.011 174.900 -0.332 0.000 1.187 172 G CA 0.248 45.212 45.100 -0.227 0.000 0.837 172 G HN -0.107 nan 8.290 nan 0.000 0.559 173 E N -0.743 119.367 120.200 -0.151 0.000 2.216 173 E HA 0.414 4.831 4.350 0.111 0.000 0.192 173 E C 1.519 178.091 176.600 -0.046 0.000 0.973 173 E CA 0.845 57.194 56.400 -0.083 0.000 0.851 173 E CB -0.611 29.083 29.700 -0.010 0.000 0.804 173 E HN 1.125 nan 8.360 nan 0.000 0.477 174 G N 0.830 109.590 108.800 -0.067 0.000 2.699 174 G HA2 0.287 4.313 3.960 0.111 0.000 0.246 174 G HA3 0.287 4.313 3.960 0.111 0.000 0.246 174 G C -1.618 173.193 174.900 -0.149 0.000 1.219 174 G CA -0.036 44.992 45.100 -0.119 0.000 0.866 174 G HN 0.150 nan 8.290 nan 0.000 0.572 175 P HA 0.082 nan 4.420 nan 0.000 0.225 175 P C 1.905 179.173 177.300 -0.053 0.000 1.156 175 P CA 1.868 64.856 63.100 -0.187 0.000 0.787 175 P CB 0.152 31.680 31.700 -0.287 0.000 0.802 176 K N -0.153 120.210 120.400 -0.061 0.000 2.365 176 K HA -0.047 4.339 4.320 0.111 0.000 0.199 176 K C 1.642 178.248 176.600 0.009 0.000 1.045 176 K CA 1.232 57.505 56.287 -0.024 0.000 0.962 176 K CB -1.400 31.077 32.500 -0.038 0.000 0.759 176 K HN 0.142 nan 8.250 nan 0.000 0.469 177 N N 0.020 118.733 118.700 0.022 0.000 2.336 177 N HA 0.047 4.853 4.740 0.111 0.000 0.189 177 N C -0.311 175.291 175.510 0.153 0.000 1.113 177 N CA -0.016 53.089 53.050 0.091 0.000 0.858 177 N CB -0.525 37.993 38.487 0.052 0.000 0.970 177 N HN 0.424 nan 8.380 nan 0.000 0.471 178 c N 1.882 120.545 118.600 0.105 0.000 2.611 178 c HA 0.012 4.648 4.570 0.111 0.000 0.416 178 c C 1.281 175.450 174.090 0.133 0.000 1.366 178 c CA -0.647 55.749 56.329 0.111 0.000 1.761 178 c CB -0.727 41.854 42.510 0.118 0.000 2.619 178 c HN 0.377 nan 8.230 nan 0.000 0.606 179 Q N 3.167 123.004 119.800 0.062 0.000 2.286 179 Q HA 0.154 4.561 4.340 0.111 0.000 0.267 179 Q C -0.235 175.700 176.000 -0.108 0.000 1.028 179 Q CA 0.475 56.238 55.803 -0.067 0.000 0.901 179 Q CB 0.432 28.949 28.738 -0.369 0.000 1.183 179 Q HN 0.653 nan 8.270 nan 0.000 0.392 180 K N 3.238 123.561 120.400 -0.128 0.000 2.098 180 K HA 0.388 4.774 4.320 0.111 0.000 0.261 180 K C -1.001 175.436 176.600 -0.272 0.000 0.987 180 K CA -0.364 55.895 56.287 -0.047 0.000 0.916 180 K CB 0.976 33.490 32.500 0.024 0.000 1.039 180 K HN 0.395 nan 8.250 nan 0.000 0.455 181 F N 0.350 120.291 119.950 -0.016 0.000 2.507 181 F HA 0.151 4.744 4.527 0.109 0.000 0.325 181 F C 0.767 176.562 175.800 -0.008 0.000 1.116 181 F CA -0.460 57.513 58.000 -0.045 0.000 0.930 181 F CB 2.078 41.007 39.000 -0.118 0.000 1.146 181 F HN 0.598 nan 8.300 nan 0.000 0.447 182 S N 0.233 116.022 115.700 0.148 0.000 2.893 182 S HA 0.180 4.716 4.470 0.111 0.000 0.258 182 S C 0.752 175.415 174.600 0.105 0.000 1.034 182 S CA -0.386 57.884 58.200 0.116 0.000 1.167 182 S CB 0.259 63.514 63.200 0.092 0.000 1.137 182 S HN 0.699 nan 8.310 nan 0.000 0.650 183 K N 1.386 121.859 120.400 0.121 0.000 2.353 183 K HA 0.417 4.804 4.320 0.111 0.000 0.206 183 K C 1.312 177.967 176.600 0.092 0.000 1.191 183 K CA 0.216 56.562 56.287 0.099 0.000 0.897 183 K CB -0.031 32.525 32.500 0.093 0.000 1.283 183 K HN 0.296 nan 8.250 nan 0.000 0.477 184 L N 0.816 122.113 121.223 0.122 0.000 2.418 184 L HA 0.080 4.486 4.340 0.111 0.000 0.218 184 L C 1.706 178.581 176.870 0.007 0.000 1.125 184 L CA 0.650 55.528 54.840 0.064 0.000 0.835 184 L CB -0.057 42.041 42.059 0.066 0.000 0.953 184 L HN 0.135 nan 8.230 nan 0.000 0.454 185 T N -0.434 114.135 114.554 0.025 0.000 3.160 185 T HA 0.027 4.443 4.350 0.111 0.000 0.257 185 T C 1.027 175.726 174.700 -0.001 0.000 1.147 185 T CA 0.042 62.134 62.100 -0.014 0.000 1.064 185 T CB -0.312 68.572 68.868 0.028 0.000 0.949 185 T HN 0.270 nan 8.240 nan 0.000 0.526 186 c N 1.209 119.816 118.600 0.012 0.000 2.553 186 c HA 0.484 5.120 4.570 0.111 0.000 0.345 186 c C 1.438 175.522 174.090 -0.010 0.000 1.369 186 c CA -0.862 55.468 56.329 0.003 0.000 2.447 186 c CB 0.741 43.261 42.510 0.018 0.000 2.358 186 c HN 0.290 nan 8.230 nan 0.000 0.676 187 S N 1.931 117.620 115.700 -0.018 0.000 2.624 187 S HA 0.230 4.766 4.470 0.111 0.000 0.263 187 S C -1.305 173.290 174.600 -0.008 0.000 1.287 187 S CA -0.356 57.834 58.200 -0.018 0.000 0.990 187 S CB 0.670 63.855 63.200 -0.027 0.000 0.950 187 S HN 0.704 nan 8.310 nan 0.000 0.561 188 P HA 0.052 nan 4.420 nan 0.000 0.240 188 P C 0.131 177.430 177.300 -0.001 0.000 1.190 188 P CA 0.507 63.607 63.100 -0.001 0.000 0.781 188 P CB 0.112 31.811 31.700 -0.001 0.000 0.931 189 Q N -0.922 118.875 119.800 -0.006 0.000 2.452 189 Q HA 0.023 4.429 4.340 0.111 0.000 0.214 189 Q C 0.706 176.702 176.000 -0.007 0.000 0.966 189 Q CA 0.581 56.380 55.803 -0.007 0.000 0.964 189 Q CB -0.979 27.753 28.738 -0.011 0.000 0.992 189 Q HN 0.260 nan 8.270 nan 0.000 0.517 190 c N -1.299 117.301 118.600 -0.000 0.000 3.772 190 c HA 0.526 5.163 4.570 0.111 0.000 0.293 190 c C 0.775 174.873 174.090 0.014 0.000 1.659 190 c CA -1.133 55.199 56.329 0.005 0.000 1.810 190 c CB -0.694 41.822 42.510 0.011 0.000 3.059 190 c HN 0.440 nan 8.230 nan 0.000 0.617 191 A N 1.083 123.912 122.820 0.014 0.000 2.572 191 A HA 0.383 4.769 4.320 0.111 0.000 0.256 191 A C 1.473 179.072 177.584 0.026 0.000 1.041 191 A CA 1.775 53.825 52.037 0.022 0.000 0.790 191 A CB -0.718 18.293 19.000 0.019 0.000 0.947 191 A HN 1.740 nan 8.150 nan 0.000 0.518 192 G N 1.210 110.032 108.800 0.037 0.000 2.211 192 G HA2 0.232 4.258 3.960 0.111 0.000 0.201 192 G HA3 0.232 4.258 3.960 0.111 0.000 0.201 192 G C 0.744 175.677 174.900 0.055 0.000 0.997 192 G CA 0.305 45.432 45.100 0.045 0.000 0.652 192 G HN 2.216 nan 8.290 nan 0.000 0.500 193 G N -0.931 107.899 108.800 0.051 0.000 2.921 193 G HA2 0.705 4.731 3.960 0.111 0.000 0.291 193 G HA3 0.705 4.731 3.960 0.111 0.000 0.291 193 G C -1.079 173.862 174.900 0.069 0.000 1.370 193 G CA -0.865 44.273 45.100 0.063 0.000 0.847 193 G HN 0.357 nan 8.290 nan 0.000 0.532 194 R N -1.029 119.521 120.500 0.084 0.000 2.637 194 R HA 0.519 4.925 4.340 0.111 0.000 0.291 194 R C -0.277 176.089 176.300 0.110 0.000 0.963 194 R CA -0.554 55.601 56.100 0.091 0.000 0.901 194 R CB 1.680 32.038 30.300 0.097 0.000 1.160 194 R HN 0.809 nan 8.270 nan 0.000 0.457 195 c N 1.206 119.864 118.600 0.096 0.000 2.398 195 c HA 0.447 5.083 4.570 0.111 0.000 0.364 195 c C 0.988 175.163 174.090 0.142 0.000 1.219 195 c CA -0.919 55.463 56.329 0.089 0.000 2.312 195 c CB -0.245 42.268 42.510 0.005 0.000 2.428 195 c HN 1.047 nan 8.230 nan 0.000 0.564 196 Y N 0.001 120.325 120.300 0.040 0.000 2.507 196 Y HA 0.607 5.223 4.550 0.111 0.000 0.254 196 Y C 0.455 176.377 175.900 0.037 0.000 1.171 196 Y CA -0.246 57.878 58.100 0.041 0.000 1.238 196 Y CB -0.353 38.131 38.460 0.040 0.000 1.148 196 Y HN 1.086 nan 8.280 nan 0.000 0.525 197 G N -0.019 108.584 108.800 -0.329 0.000 2.601 197 G HA2 0.418 4.444 3.960 0.111 0.000 0.291 197 G HA3 0.418 4.444 3.960 0.111 0.000 0.291 197 G C -2.874 171.919 174.900 -0.179 0.000 1.456 197 G CA -1.350 43.588 45.100 -0.270 0.000 0.804 197 G HN -0.246 nan 8.290 nan 0.000 0.499 198 P HA 0.138 nan 4.420 nan 0.000 0.240 198 P C 0.496 177.749 177.300 -0.077 0.000 1.190 198 P CA 0.325 63.382 63.100 -0.071 0.000 0.781 198 P CB 0.317 31.991 31.700 -0.043 0.000 0.931 199 K N 1.540 121.878 120.400 -0.104 0.000 2.319 199 K HA 0.162 4.548 4.320 0.111 0.000 0.265 199 K C -2.163 174.388 176.600 -0.081 0.000 1.000 199 K CA -1.626 54.609 56.287 -0.085 0.000 0.943 199 K CB -0.429 32.016 32.500 -0.092 0.000 0.950 199 K HN 0.065 nan 8.250 nan 0.000 0.485 200 P HA 0.122 nan 4.420 nan 0.000 0.276 200 P C -0.467 176.811 177.300 -0.037 0.000 1.235 200 P CA 0.015 63.092 63.100 -0.039 0.000 0.772 200 P CB 1.262 32.947 31.700 -0.025 0.000 0.871 201 R N 0.882 121.364 120.500 -0.029 0.000 3.408 201 R HA -0.142 4.264 4.340 0.111 0.000 0.494 201 R C 0.316 176.612 176.300 -0.008 0.000 0.800 201 R CA 1.236 57.331 56.100 -0.008 0.000 1.331 201 R CB -2.228 28.072 30.300 -0.002 0.000 2.035 201 R HN 0.559 nan 8.270 nan 0.000 0.464 202 E N -0.010 120.134 120.200 -0.093 0.000 2.542 202 E HA 0.267 4.683 4.350 0.111 0.000 0.224 202 E C -0.956 175.495 176.600 -0.249 0.000 1.110 202 E CA -0.264 55.955 56.400 -0.302 0.000 1.350 202 E CB 0.257 29.663 29.700 -0.489 0.000 1.302 202 E HN 0.285 nan 8.360 nan 0.000 0.435 203 c N 0.093 118.729 118.600 0.060 0.000 2.454 203 c HA 0.518 5.154 4.570 0.111 0.000 0.336 203 c C 0.355 174.588 174.090 0.239 0.000 1.189 203 c CA -0.979 55.431 56.329 0.136 0.000 1.877 203 c CB 0.637 43.177 42.510 0.049 0.000 2.348 203 c HN 0.509 nan 8.230 nan 0.000 0.508 204 c N 0.861 119.591 118.600 0.218 0.000 2.398 204 c HA 0.357 4.994 4.570 0.111 0.000 0.364 204 c C 0.456 174.609 174.090 0.104 0.000 1.219 204 c CA -0.399 56.032 56.329 0.170 0.000 2.312 204 c CB -0.458 42.149 42.510 0.161 0.000 2.428 204 c HN 0.958 nan 8.230 nan 0.000 0.564 205 H N 0.316 119.391 119.070 0.010 0.000 3.064 205 H HA 0.024 4.643 4.556 0.105 0.000 0.329 205 H C 0.743 176.060 175.328 -0.018 0.000 1.020 205 H CA 0.282 56.291 56.048 -0.066 0.000 1.402 205 H CB 0.470 30.166 29.762 -0.109 0.000 1.379 205 H HN 0.532 nan 8.280 nan 0.000 0.594 206 L N 4.694 125.849 121.223 -0.113 0.000 2.549 206 L HA -0.134 4.272 4.340 0.111 0.000 0.229 206 L C 1.298 178.375 176.870 0.345 0.000 1.158 206 L CA 0.660 55.544 54.840 0.074 0.000 0.842 206 L CB -0.395 41.663 42.059 -0.001 0.000 0.952 206 L HN 0.661 nan 8.230 nan 0.000 0.452 207 F N -0.755 119.383 119.950 0.314 0.000 2.748 207 F HA 0.031 4.566 4.527 0.012 0.000 0.299 207 F C 1.346 177.235 175.800 0.148 0.000 1.154 207 F CA -1.018 57.119 58.000 0.229 0.000 1.446 207 F CB -1.238 37.880 39.000 0.198 0.000 1.112 207 F HN 0.195 nan 8.300 nan 0.000 0.584 208 c N -1.141 117.650 118.600 0.318 0.000 2.614 208 c HA 0.942 5.579 4.570 0.111 0.000 0.320 208 c C 0.262 174.445 174.090 0.155 0.000 1.200 208 c CA -1.353 55.101 56.329 0.209 0.000 1.700 208 c CB 0.799 43.419 42.510 0.183 0.000 2.275 208 c HN 0.290 nan 8.230 nan 0.000 0.492 209 A N 1.585 124.478 122.820 0.122 0.000 2.311 209 A HA 0.971 5.357 4.320 0.111 0.000 0.334 209 A C 0.785 178.419 177.584 0.083 0.000 1.139 209 A CA 0.595 52.690 52.037 0.097 0.000 0.830 209 A CB 0.285 19.333 19.000 0.081 0.000 1.234 209 A HN 3.047 nan 8.150 nan 0.000 0.483 210 G N -0.162 108.682 108.800 0.073 0.000 2.547 210 G HA2 0.196 4.222 3.960 0.111 0.000 0.271 210 G HA3 0.196 4.222 3.960 0.111 0.000 0.271 210 G C 0.826 175.768 174.900 0.070 0.000 1.209 210 G CA 0.350 45.487 45.100 0.062 0.000 0.959 210 G HN 2.009 nan 8.290 nan 0.000 0.563 211 G N -1.119 107.719 108.800 0.063 0.000 2.624 211 G HA2 0.687 4.713 3.960 0.111 0.000 0.217 211 G HA3 0.687 4.713 3.960 0.111 0.000 0.217 211 G C 0.389 175.339 174.900 0.082 0.000 1.506 211 G CA 1.240 46.385 45.100 0.074 0.000 1.072 211 G HN 2.611 nan 8.290 nan 0.000 0.568 212 c N -3.650 114.999 118.600 0.082 0.000 2.925 212 c HA 0.521 5.158 4.570 0.111 0.000 0.364 212 c C 0.267 174.383 174.090 0.043 0.000 1.118 212 c CA -0.087 56.279 56.329 0.062 0.000 1.075 212 c CB 0.769 43.327 42.510 0.080 0.000 1.398 212 c HN 1.236 nan 8.230 nan 0.000 0.543 213 T N -1.435 113.089 114.554 -0.050 0.000 3.228 213 T HA 0.659 5.075 4.350 0.111 0.000 0.278 213 T C 0.513 174.975 174.700 -0.397 0.000 1.014 213 T CA 0.677 62.716 62.100 -0.100 0.000 0.904 213 T CB -0.074 68.770 68.868 -0.039 0.000 1.110 213 T HN 2.783 nan 8.240 nan 0.000 0.541 214 G N 1.781 110.135 108.800 -0.744 0.000 2.328 214 G HA2 0.428 4.455 3.960 0.111 0.000 0.299 214 G HA3 0.428 4.455 3.960 0.111 0.000 0.299 214 G C -2.789 171.729 174.900 -0.637 0.000 1.435 214 G CA -0.581 43.827 45.100 -1.154 0.000 0.865 214 G HN -0.186 nan 8.290 nan 0.000 0.601 215 P HA 0.059 nan 4.420 nan 0.000 0.220 215 P C 1.390 178.712 177.300 0.037 0.000 1.152 215 P CA 1.500 64.603 63.100 0.006 0.000 0.812 215 P CB -0.119 31.651 31.700 0.116 0.000 0.792 216 T N -2.100 112.448 114.554 -0.010 0.000 2.813 216 T HA 0.093 4.509 4.350 0.111 0.000 0.297 216 T C 1.264 175.961 174.700 -0.005 0.000 1.036 216 T CA -0.221 61.886 62.100 0.011 0.000 1.044 216 T CB 0.468 69.326 68.868 -0.017 0.000 0.993 216 T HN 0.068 nan 8.240 nan 0.000 0.535 217 Q N 0.018 119.774 119.800 -0.073 0.000 2.488 217 Q HA 0.012 4.419 4.340 0.111 0.000 0.211 217 Q C 1.939 177.930 176.000 -0.015 0.000 0.967 217 Q CA 0.766 56.510 55.803 -0.098 0.000 0.926 217 Q CB -0.028 28.573 28.738 -0.229 0.000 0.992 217 Q HN 0.668 nan 8.270 nan 0.000 0.506 218 K N 0.368 120.758 120.400 -0.018 0.000 2.323 218 K HA 0.004 4.391 4.320 0.111 0.000 0.197 218 K C 0.179 176.789 176.600 0.018 0.000 1.043 218 K CA 0.426 56.715 56.287 0.003 0.000 0.997 218 K CB 0.424 32.916 32.500 -0.012 0.000 0.807 218 K HN 0.129 nan 8.250 nan 0.000 0.497 219 D N 1.276 121.670 120.400 -0.009 0.000 2.870 219 D HA 0.049 4.755 4.640 0.111 0.000 0.241 219 D C -0.363 175.935 176.300 -0.004 0.000 1.234 219 D CA 0.184 54.164 54.000 -0.033 0.000 0.844 219 D CB -0.402 40.328 40.800 -0.116 0.000 1.051 219 D HN 0.055 nan 8.370 nan 0.000 0.469 220 c N 0.045 118.672 118.600 0.046 0.000 2.411 220 c HA 0.416 5.053 4.570 0.111 0.000 0.330 220 c C 2.175 176.311 174.090 0.076 0.000 1.224 220 c CA -0.816 55.557 56.329 0.074 0.000 1.770 220 c CB 1.456 44.033 42.510 0.112 0.000 2.297 220 c HN 0.291 nan 8.230 nan 0.000 0.507 221 I N 1.608 122.218 120.570 0.067 0.000 2.188 221 I HA 0.024 4.261 4.170 0.111 0.000 0.237 221 I C 1.353 177.501 176.117 0.051 0.000 1.073 221 I CA 1.221 62.552 61.300 0.052 0.000 1.359 221 I CB -0.180 37.847 38.000 0.045 0.000 1.083 221 I HN 0.750 nan 8.210 nan 0.000 0.412 222 A N -0.552 122.305 122.820 0.063 0.000 2.356 222 A HA 0.468 4.855 4.320 0.111 0.000 0.323 222 A C -1.146 176.494 177.584 0.093 0.000 1.119 222 A CA -0.348 51.725 52.037 0.059 0.000 0.790 222 A CB 1.284 20.316 19.000 0.052 0.000 1.273 222 A HN 0.327 nan 8.150 nan 0.000 0.452 223 c N 2.092 120.748 118.600 0.093 0.000 2.246 223 c HA 0.359 4.996 4.570 0.111 0.000 0.329 223 c C 1.892 176.030 174.090 0.080 0.000 1.221 223 c CA -0.433 55.975 56.329 0.131 0.000 1.697 223 c CB -0.381 42.249 42.510 0.200 0.000 2.312 223 c HN 1.113 nan 8.230 nan 0.000 0.509 224 K N 3.448 123.904 120.400 0.094 0.000 2.009 224 K HA -0.135 4.251 4.320 0.111 0.000 0.210 224 K C 1.289 177.880 176.600 -0.015 0.000 1.049 224 K CA 2.014 58.339 56.287 0.062 0.000 0.929 224 K CB 0.131 32.696 32.500 0.110 0.000 0.714 224 K HN 0.703 nan 8.250 nan 0.000 0.440 225 N N -1.294 117.378 118.700 -0.046 0.000 2.830 225 N HA 0.139 4.945 4.740 0.111 0.000 0.232 225 N C -0.371 174.887 175.510 -0.420 0.000 1.062 225 N CA 0.471 53.381 53.050 -0.235 0.000 1.204 225 N CB 0.127 38.562 38.487 -0.087 0.000 1.589 225 N HN -0.063 nan 8.380 nan 0.000 0.604 226 F N 0.023 119.968 119.950 -0.008 0.000 2.508 226 F HA 0.428 5.018 4.527 0.104 0.000 0.325 226 F C -0.575 175.272 175.800 0.078 0.000 1.090 226 F CA -0.976 57.038 58.000 0.024 0.000 0.945 226 F CB 1.777 40.762 39.000 -0.025 0.000 1.156 226 F HN -0.066 nan 8.300 nan 0.000 0.463 227 F N 2.928 122.958 119.950 0.134 0.000 2.411 227 F HA 0.499 5.100 4.527 0.125 0.000 0.352 227 F C -0.957 174.890 175.800 0.079 0.000 1.123 227 F CA -0.420 57.623 58.000 0.072 0.000 1.044 227 F CB 0.773 39.786 39.000 0.020 0.000 1.135 227 F HN 0.474 nan 8.300 nan 0.000 0.461 228 D N 5.012 125.118 120.400 -0.490 0.000 2.855 228 D HA 0.239 4.946 4.640 0.111 0.000 0.241 228 D C -0.708 175.316 176.300 -0.460 0.000 1.277 228 D CA -0.069 53.729 54.000 -0.337 0.000 0.918 228 D CB 0.875 41.594 40.800 -0.136 0.000 1.462 228 D HN 0.626 nan 8.370 nan 0.000 0.559 229 E N 2.517 122.492 120.200 -0.374 0.000 2.971 229 E HA -0.207 4.210 4.350 0.111 0.000 0.278 229 E C 0.760 177.167 176.600 -0.322 0.000 1.009 229 E CA 0.983 57.233 56.400 -0.249 0.000 0.862 229 E CB -1.656 27.953 29.700 -0.152 0.000 1.436 229 E HN 1.159 nan 8.360 nan 0.000 0.434 230 G N -0.714 107.671 108.800 -0.692 0.000 2.160 230 G HA2 -0.286 3.740 3.960 0.111 0.000 0.251 230 G HA3 -0.286 3.740 3.960 0.111 0.000 0.251 230 G C 0.062 174.760 174.900 -0.336 0.000 1.008 230 G CA 0.575 45.399 45.100 -0.460 0.000 0.724 230 G HN 0.849 nan 8.290 nan 0.000 0.514 231 V N -0.295 119.330 119.914 -0.482 0.000 2.686 231 V HA 0.647 4.834 4.120 0.111 0.000 0.306 231 V C 0.422 176.418 176.094 -0.164 0.000 1.065 231 V CA -0.701 61.475 62.300 -0.207 0.000 0.894 231 V CB 1.616 33.359 31.823 -0.134 0.000 1.004 231 V HN 0.554 nan 8.190 nan 0.000 0.424 232 c N 6.654 125.257 118.600 0.005 0.000 2.585 232 c HA 0.532 5.168 4.570 0.111 0.000 0.406 232 c C 0.343 174.488 174.090 0.093 0.000 1.312 232 c CA -0.268 56.119 56.329 0.097 0.000 1.924 232 c CB -0.565 42.057 42.510 0.187 0.000 2.578 232 c HN 0.909 nan 8.230 nan 0.000 0.580 233 K N 1.726 122.111 120.400 -0.025 0.000 2.426 233 K HA 0.239 4.625 4.320 0.111 0.000 0.251 233 K C 0.662 176.970 176.600 -0.487 0.000 0.941 233 K CA -0.526 55.586 56.287 -0.292 0.000 0.808 233 K CB 1.868 34.280 32.500 -0.147 0.000 1.265 233 K HN 0.700 nan 8.250 nan 0.000 0.432 234 E N 1.540 121.026 120.200 -1.189 0.000 2.112 234 E HA -0.087 4.330 4.350 0.111 0.000 0.190 234 E C -0.438 176.088 176.600 -0.123 0.000 0.979 234 E CA 1.082 57.104 56.400 -0.629 0.000 0.814 234 E CB 0.528 29.786 29.700 -0.737 0.000 0.762 234 E HN 0.463 nan 8.360 nan 0.000 0.460 235 E N -0.090 119.972 120.200 -0.230 0.000 2.256 235 E HA 0.193 4.609 4.350 0.111 0.000 0.268 235 E C -1.688 174.715 176.600 -0.328 0.000 0.877 235 E CA -0.637 55.632 56.400 -0.218 0.000 0.757 235 E CB 1.850 31.473 29.700 -0.130 0.000 1.183 235 E HN 0.112 nan 8.360 nan 0.000 0.418 236 c N 4.888 123.140 118.600 -0.580 0.000 2.662 236 c HA 0.231 4.867 4.570 0.111 0.000 0.420 236 c C -2.105 171.820 174.090 -0.274 0.000 1.314 236 c CA -1.254 54.788 56.329 -0.479 0.000 1.963 236 c CB -0.425 41.687 42.510 -0.664 0.000 2.686 236 c HN 0.526 nan 8.230 nan 0.000 0.609 237 P HA 0.110 nan 4.420 nan 0.000 0.258 237 P C -2.292 174.917 177.300 -0.151 0.000 1.187 237 P CA -0.299 62.720 63.100 -0.135 0.000 0.767 237 P CB -0.068 31.567 31.700 -0.109 0.000 0.770 238 P HA 0.037 nan 4.420 nan 0.000 0.269 238 P C 0.761 177.984 177.300 -0.129 0.000 1.209 238 P CA 0.022 63.051 63.100 -0.118 0.000 0.776 238 P CB 0.632 32.295 31.700 -0.062 0.000 0.876 239 M N 1.484 120.988 119.600 -0.159 0.000 2.175 239 M HA -0.047 4.500 4.480 0.111 0.000 0.264 239 M C 0.980 177.230 176.300 -0.084 0.000 1.063 239 M CA 1.667 56.871 55.300 -0.160 0.000 1.119 239 M CB -0.841 31.642 32.600 -0.194 0.000 1.377 239 M HN 0.360 nan 8.290 nan 0.000 0.415 240 R N 0.786 121.254 120.500 -0.053 0.000 2.360 240 R HA 0.361 4.767 4.340 0.111 0.000 0.318 240 R C -0.233 176.075 176.300 0.014 0.000 0.950 240 R CA -0.390 55.702 56.100 -0.012 0.000 0.837 240 R CB 1.850 32.153 30.300 0.005 0.000 1.165 240 R HN -0.001 nan 8.270 nan 0.000 0.458 241 K N 3.493 123.906 120.400 0.021 0.000 2.211 241 K HA 0.138 4.524 4.320 0.111 0.000 0.275 241 K C -1.032 175.624 176.600 0.093 0.000 1.024 241 K CA -0.558 55.756 56.287 0.045 0.000 0.887 241 K CB 0.776 33.282 32.500 0.011 0.000 1.084 241 K HN 0.466 nan 8.250 nan 0.000 0.463 242 Y N 4.035 124.333 120.300 -0.005 0.000 2.359 242 Y HA 0.090 4.701 4.550 0.103 0.000 0.330 242 Y C -0.202 175.697 175.900 -0.000 0.000 1.143 242 Y CA -0.039 58.066 58.100 0.008 0.000 1.318 242 Y CB 0.654 39.128 38.460 0.024 0.000 1.234 242 Y HN 0.585 nan 8.280 nan 0.000 0.522 243 N N 7.593 125.943 118.700 -0.583 0.000 2.444 243 N HA 0.274 5.080 4.740 0.111 0.000 0.262 243 N C -2.387 172.622 175.510 -0.834 0.000 0.974 243 N CA -2.140 50.600 53.050 -0.515 0.000 0.933 243 N CB 1.965 40.255 38.487 -0.327 0.000 1.137 243 N HN 0.379 nan 8.380 nan 0.000 0.498 244 P HA 0.039 nan 4.420 nan 0.000 0.225 244 P C 0.877 177.882 177.300 -0.491 0.000 1.156 244 P CA 0.918 63.803 63.100 -0.357 0.000 0.787 244 P CB 0.517 32.178 31.700 -0.065 0.000 0.802 245 T N -1.218 113.079 114.554 -0.428 0.000 2.735 245 T HA -0.024 4.392 4.350 0.111 0.000 0.256 245 T C 0.915 175.281 174.700 -0.557 0.000 1.042 245 T CA 1.572 63.432 62.100 -0.401 0.000 1.147 245 T CB -0.890 67.841 68.868 -0.229 0.000 0.865 245 T HN 0.216 nan 8.240 nan 0.000 0.421 246 T N 0.622 114.907 114.554 -0.448 0.000 2.770 246 T HA 0.422 4.839 4.350 0.111 0.000 0.297 246 T C -0.657 173.815 174.700 -0.381 0.000 0.997 246 T CA -0.823 61.057 62.100 -0.367 0.000 0.949 246 T CB -0.049 68.711 68.868 -0.180 0.000 0.941 246 T HN 0.257 nan 8.240 nan 0.000 0.457 247 Y N 3.358 123.594 120.300 -0.106 0.000 2.601 247 Y HA 0.437 5.054 4.550 0.110 0.000 0.350 247 Y C 0.543 176.415 175.900 -0.047 0.000 1.230 247 Y CA -0.335 57.706 58.100 -0.099 0.000 1.733 247 Y CB -0.415 38.077 38.460 0.052 0.000 1.497 247 Y HN 0.590 nan 8.280 nan 0.000 0.472 248 V N 4.707 124.583 119.914 -0.062 0.000 2.969 248 V HA 0.386 4.572 4.120 0.111 0.000 0.304 248 V C -1.062 175.038 176.094 0.010 0.000 1.192 248 V CA -1.207 61.107 62.300 0.023 0.000 0.962 248 V CB 1.990 33.813 31.823 -0.000 0.000 1.045 248 V HN 0.486 nan 8.190 nan 0.000 0.428 249 L N 5.427 126.721 121.223 0.119 0.000 2.361 249 L HA 0.472 4.879 4.340 0.111 0.000 0.278 249 L C 0.316 177.210 176.870 0.040 0.000 1.113 249 L CA 0.212 55.121 54.840 0.115 0.000 0.849 249 L CB 0.731 42.868 42.059 0.130 0.000 1.155 249 L HN 0.652 nan 8.230 nan 0.000 0.452 250 E N 1.222 121.431 120.200 0.014 0.000 2.242 250 E HA 0.215 4.632 4.350 0.111 0.000 0.275 250 E C -0.313 176.286 176.600 -0.003 0.000 1.002 250 E CA -0.584 55.814 56.400 -0.004 0.000 0.841 250 E CB 1.660 31.346 29.700 -0.024 0.000 1.109 250 E HN 0.400 nan 8.360 nan 0.000 0.394 251 T N 1.871 116.421 114.554 -0.008 0.000 2.870 251 T HA 0.058 4.474 4.350 0.111 0.000 0.300 251 T C -0.297 174.389 174.700 -0.023 0.000 0.989 251 T CA -0.425 61.666 62.100 -0.014 0.000 1.139 251 T CB 0.105 68.966 68.868 -0.011 0.000 0.920 251 T HN 0.260 nan 8.240 nan 0.000 0.537 252 N N 5.567 124.246 118.700 -0.034 0.000 2.457 252 N HA 0.372 5.178 4.740 0.111 0.000 0.250 252 N C -1.344 174.139 175.510 -0.045 0.000 0.982 252 N CA -2.359 50.667 53.050 -0.041 0.000 0.941 252 N CB 1.715 40.172 38.487 -0.051 0.000 1.120 252 N HN 0.404 nan 8.380 nan 0.000 0.505 253 P HA -0.041 nan 4.420 nan 0.000 0.223 253 P C -0.028 177.252 177.300 -0.033 0.000 1.151 253 P CA 1.023 64.106 63.100 -0.028 0.000 0.787 253 P CB 0.563 32.252 31.700 -0.019 0.000 0.788 254 E N 0.046 120.221 120.200 -0.040 0.000 2.479 254 E HA 0.156 4.572 4.350 0.111 0.000 0.193 254 E C 1.244 177.804 176.600 -0.067 0.000 1.049 254 E CA -0.067 56.307 56.400 -0.044 0.000 0.870 254 E CB -0.411 29.267 29.700 -0.038 0.000 0.944 254 E HN 0.170 nan 8.360 nan 0.000 0.492 255 G N 1.472 110.218 108.800 -0.091 0.000 2.380 255 G HA2 0.141 4.167 3.960 0.111 0.000 0.242 255 G HA3 0.141 4.167 3.960 0.111 0.000 0.242 255 G C -0.143 174.646 174.900 -0.185 0.000 1.298 255 G CA -0.103 44.906 45.100 -0.151 0.000 0.878 255 G HN -0.057 nan 8.290 nan 0.000 0.542 256 K N 0.877 121.149 120.400 -0.214 0.000 2.426 256 K HA 0.295 4.682 4.320 0.111 0.000 0.251 256 K C -1.298 175.156 176.600 -0.243 0.000 0.941 256 K CA -0.729 55.458 56.287 -0.166 0.000 0.808 256 K CB 2.205 34.665 32.500 -0.066 0.000 1.265 256 K HN 0.515 nan 8.250 nan 0.000 0.432 257 Y N 0.683 120.956 120.300 -0.045 0.000 2.309 257 Y HA 0.248 4.867 4.550 0.115 0.000 0.327 257 Y C 0.672 176.558 175.900 -0.025 0.000 1.172 257 Y CA -0.469 57.607 58.100 -0.041 0.000 1.280 257 Y CB 1.018 39.459 38.460 -0.031 0.000 1.234 257 Y HN 0.574 nan 8.280 nan 0.000 0.512 258 A N 3.507 126.380 122.820 0.089 0.000 2.409 258 A HA 0.284 4.671 4.320 0.111 0.000 0.267 258 A C -1.402 176.375 177.584 0.320 0.000 1.127 258 A CA -0.161 51.918 52.037 0.069 0.000 0.795 258 A CB -0.404 18.541 19.000 -0.093 0.000 1.061 258 A HN 0.661 nan 8.150 nan 0.000 0.502 259 Y N 2.302 122.733 120.300 0.217 0.000 2.628 259 Y HA 0.445 5.060 4.550 0.109 0.000 0.354 259 Y C 0.718 176.739 175.900 0.201 0.000 1.061 259 Y CA -0.659 57.546 58.100 0.175 0.000 1.251 259 Y CB 0.474 39.000 38.460 0.110 0.000 1.098 259 Y HN 1.389 nan 8.280 nan 0.000 0.626 260 G N 4.141 113.018 108.800 0.128 0.000 2.247 260 G HA2 0.133 4.159 3.960 0.111 0.000 0.260 260 G HA3 0.133 4.159 3.960 0.111 0.000 0.260 260 G C 1.000 175.840 174.900 -0.101 0.000 0.852 260 G CA 0.798 45.871 45.100 -0.044 0.000 1.281 260 G HN 2.101 nan 8.290 nan 0.000 0.378 261 A N -0.523 122.220 122.820 -0.128 0.000 3.413 261 A HA 0.020 4.406 4.320 0.111 0.000 0.268 261 A C 1.632 179.287 177.584 0.117 0.000 1.128 261 A CA 2.768 54.690 52.037 -0.192 0.000 1.062 261 A CB -2.160 16.726 19.000 -0.189 0.000 1.121 261 A HN 2.874 nan 8.150 nan 0.000 0.895 262 T N -3.462 111.217 114.554 0.208 0.000 2.924 262 T HA 0.622 5.038 4.350 0.111 0.000 0.291 262 T C -0.447 174.440 174.700 0.311 0.000 1.045 262 T CA -0.263 61.990 62.100 0.255 0.000 1.015 262 T CB 2.159 71.115 68.868 0.148 0.000 1.103 262 T HN 0.921 nan 8.240 nan 0.000 0.496 263 c N 3.302 122.035 118.600 0.223 0.000 2.293 263 c HA 0.763 5.399 4.570 0.111 0.000 0.323 263 c C 0.307 174.476 174.090 0.133 0.000 1.240 263 c CA -0.629 55.781 56.329 0.135 0.000 1.497 263 c CB -0.372 42.152 42.510 0.024 0.000 2.171 263 c HN 0.895 nan 8.230 nan 0.000 0.465 264 V N 2.967 122.985 119.914 0.173 0.000 2.769 264 V HA 0.608 4.794 4.120 0.111 0.000 0.312 264 V C 0.627 176.820 176.094 0.166 0.000 1.058 264 V CA -0.681 61.715 62.300 0.159 0.000 0.952 264 V CB 1.584 33.508 31.823 0.169 0.000 1.019 264 V HN 0.866 nan 8.190 nan 0.000 0.445 265 K N 1.141 121.618 120.400 0.128 0.000 2.186 265 K HA 0.350 4.736 4.320 0.111 0.000 0.202 265 K C 0.612 177.341 176.600 0.216 0.000 1.052 265 K CA 1.199 57.577 56.287 0.152 0.000 0.965 265 K CB -0.091 32.457 32.500 0.080 0.000 0.746 265 K HN 0.999 nan 8.250 nan 0.000 0.457 266 E N 1.170 121.417 120.200 0.078 0.000 2.293 266 E HA 0.397 4.814 4.350 0.111 0.000 0.270 266 E C -1.075 175.402 176.600 -0.205 0.000 0.879 266 E CA -0.933 55.421 56.400 -0.077 0.000 0.756 266 E CB 1.095 30.758 29.700 -0.062 0.000 1.208 266 E HN 0.256 nan 8.360 nan 0.000 0.428 267 c N 2.723 121.076 118.600 -0.413 0.000 2.656 267 c HA 0.319 4.955 4.570 0.111 0.000 0.391 267 c C -0.708 173.157 174.090 -0.376 0.000 1.300 267 c CA -0.207 55.851 56.329 -0.451 0.000 2.302 267 c CB 0.537 42.734 42.510 -0.522 0.000 2.655 267 c HN 0.886 nan 8.230 nan 0.000 0.656 268 P HA 0.046 nan 4.420 nan 0.000 0.222 268 P C 1.140 178.317 177.300 -0.205 0.000 1.142 268 P CA 2.109 65.003 63.100 -0.343 0.000 0.788 268 P CB -0.003 31.389 31.700 -0.513 0.000 0.767 269 G N -0.400 108.235 108.800 -0.275 0.000 2.358 269 G HA2 -0.343 3.683 3.960 0.111 0.000 0.224 269 G HA3 -0.343 3.683 3.960 0.111 0.000 0.224 269 G C 0.956 175.807 174.900 -0.082 0.000 1.073 269 G CA 0.434 45.452 45.100 -0.135 0.000 0.635 269 G HN 0.569 nan 8.290 nan 0.000 0.509 270 H N 0.607 119.653 119.070 -0.040 0.000 2.547 270 H HA 0.646 5.269 4.556 0.111 0.000 0.272 270 H C 1.277 176.576 175.328 -0.047 0.000 0.989 270 H CA 0.399 56.455 56.048 0.013 0.000 1.214 270 H CB -0.028 29.771 29.762 0.063 0.000 1.389 270 H HN 0.477 nan 8.280 nan 0.000 0.577 271 L N 1.231 122.157 121.223 -0.496 0.000 2.375 271 L HA 0.334 4.740 4.340 0.111 0.000 0.268 271 L C 0.062 176.784 176.870 -0.245 0.000 1.058 271 L CA -1.019 53.615 54.840 -0.344 0.000 0.803 271 L CB 1.771 43.576 42.059 -0.423 0.000 1.212 271 L HN 0.151 nan 8.230 nan 0.000 0.451 272 L N 1.349 122.469 121.223 -0.173 0.000 2.468 272 L HA 0.414 4.821 4.340 0.111 0.000 0.254 272 L C -0.030 176.763 176.870 -0.129 0.000 1.171 272 L CA -0.571 54.187 54.840 -0.136 0.000 0.809 272 L CB 0.477 42.481 42.059 -0.092 0.000 1.155 272 L HN 0.555 nan 8.230 nan 0.000 0.473 273 R N 0.419 120.860 120.500 -0.099 0.000 2.358 273 R HA 0.280 4.686 4.340 0.111 0.000 0.309 273 R C -1.297 175.014 176.300 0.017 0.000 1.026 273 R CA -0.754 55.306 56.100 -0.067 0.000 0.909 273 R CB 1.286 31.504 30.300 -0.136 0.000 1.153 273 R HN 0.404 nan 8.270 nan 0.000 0.515 274 D N 2.108 122.536 120.400 0.046 0.000 2.304 274 D HA -0.030 4.676 4.640 0.111 0.000 0.247 274 D C 1.063 177.419 176.300 0.092 0.000 1.089 274 D CA -0.108 53.926 54.000 0.056 0.000 0.910 274 D CB 0.998 41.827 40.800 0.048 0.000 1.199 274 D HN 0.528 nan 8.370 nan 0.000 0.426 275 N N 2.622 121.362 118.700 0.065 0.000 2.225 275 N HA -0.273 4.533 4.740 0.111 0.000 0.198 275 N C 1.401 176.936 175.510 0.042 0.000 0.959 275 N CA 2.456 55.540 53.050 0.056 0.000 0.915 275 N CB -0.902 37.597 38.487 0.019 0.000 1.072 275 N HN 0.459 nan 8.380 nan 0.000 0.620 276 G N -1.674 107.139 108.800 0.022 0.000 2.921 276 G HA2 0.546 4.573 3.960 0.111 0.000 0.213 276 G HA3 0.546 4.573 3.960 0.111 0.000 0.213 276 G C 0.181 175.111 174.900 0.050 0.000 1.143 276 G CA 0.432 45.507 45.100 -0.043 0.000 0.764 276 G HN 0.813 nan 8.290 nan 0.000 0.542 277 A N -0.882 122.034 122.820 0.160 0.000 2.498 277 A HA 0.565 4.952 4.320 0.111 0.000 0.298 277 A C -0.769 176.916 177.584 0.168 0.000 1.075 277 A CA -0.523 51.622 52.037 0.180 0.000 0.714 277 A CB 0.987 20.061 19.000 0.124 0.000 1.299 277 A HN 0.172 nan 8.150 nan 0.000 0.407 278 c N 2.048 120.727 118.600 0.133 0.000 2.464 278 c HA 0.550 5.186 4.570 0.111 0.000 0.370 278 c C 0.598 174.721 174.090 0.055 0.000 1.267 278 c CA -0.349 55.978 56.329 -0.003 0.000 1.781 278 c CB -1.351 41.085 42.510 -0.124 0.000 2.431 278 c HN 0.538 nan 8.230 nan 0.000 0.556 279 V N 4.784 124.701 119.914 0.005 0.000 3.113 279 V HA 0.470 4.656 4.120 0.111 0.000 0.316 279 V C 0.821 176.920 176.094 0.010 0.000 1.125 279 V CA -0.738 61.583 62.300 0.035 0.000 1.026 279 V CB 1.906 33.749 31.823 0.033 0.000 1.080 279 V HN 0.816 nan 8.190 nan 0.000 0.444 280 R N 0.651 121.173 120.500 0.037 0.000 2.128 280 R HA 0.210 4.617 4.340 0.111 0.000 0.211 280 R C 0.231 176.536 176.300 0.008 0.000 1.067 280 R CA 1.000 57.119 56.100 0.032 0.000 1.010 280 R CB 0.394 30.733 30.300 0.065 0.000 0.922 280 R HN 0.828 nan 8.270 nan 0.000 0.457 281 S N -0.916 114.793 115.700 0.015 0.000 2.537 281 S HA 0.366 4.902 4.470 0.111 0.000 0.270 281 S C -0.448 174.159 174.600 0.012 0.000 1.142 281 S CA -1.211 56.995 58.200 0.009 0.000 0.870 281 S CB 1.474 64.686 63.200 0.020 0.000 1.112 281 S HN 0.135 nan 8.310 nan 0.000 0.466 282 c N 2.960 121.564 118.600 0.006 0.000 2.539 282 c HA 0.659 5.296 4.570 0.111 0.000 0.392 282 c C -1.807 172.290 174.090 0.012 0.000 1.269 282 c CA -0.723 55.612 56.329 0.009 0.000 2.250 282 c CB -0.372 42.141 42.510 0.005 0.000 2.584 282 c HN 0.755 nan 8.230 nan 0.000 0.589 283 P HA 0.202 nan 4.420 nan 0.000 0.274 283 P C 0.526 177.831 177.300 0.009 0.000 1.246 283 P CA -0.385 62.723 63.100 0.013 0.000 0.795 283 P CB 0.387 32.096 31.700 0.015 0.000 1.006 284 Q N 0.114 119.918 119.800 0.007 0.000 2.268 284 Q HA -0.268 4.139 4.340 0.111 0.000 0.210 284 Q C 0.517 176.519 176.000 0.003 0.000 0.988 284 Q CA 1.978 57.783 55.803 0.003 0.000 0.883 284 Q CB -0.729 28.009 28.738 0.001 0.000 0.911 284 Q HN 0.340 nan 8.270 nan 0.000 0.430 285 D N 0.755 121.158 120.400 0.005 0.000 2.183 285 D HA 0.007 4.713 4.640 0.111 0.000 0.203 285 D C 0.202 176.506 176.300 0.006 0.000 0.969 285 D CA 1.151 55.154 54.000 0.005 0.000 0.842 285 D CB 0.126 40.930 40.800 0.006 0.000 0.957 285 D HN 0.363 nan 8.370 nan 0.000 0.484 286 K N -0.518 119.886 120.400 0.007 0.000 2.306 286 K HA 0.666 5.053 4.320 0.111 0.000 0.236 286 K C -0.235 176.368 176.600 0.006 0.000 1.013 286 K CA -0.797 55.494 56.287 0.007 0.000 0.857 286 K CB 2.330 34.835 32.500 0.009 0.000 1.214 286 K HN -0.057 nan 8.250 nan 0.000 0.449 287 M N -1.251 118.352 119.600 0.005 0.000 2.575 287 M HA 0.417 4.963 4.480 0.111 0.000 0.284 287 M C -1.222 175.078 176.300 0.001 0.000 1.253 287 M CA -1.013 54.290 55.300 0.005 0.000 0.861 287 M CB 1.808 34.412 32.600 0.007 0.000 1.733 287 M HN 0.277 nan 8.290 nan 0.000 0.462 288 D N 1.965 122.364 120.400 -0.001 0.000 2.458 288 D HA 0.455 5.161 4.640 0.111 0.000 0.243 288 D C -0.986 175.313 176.300 -0.001 0.000 1.146 288 D CA 0.796 54.791 54.000 -0.009 0.000 0.877 288 D CB 0.922 41.713 40.800 -0.014 0.000 1.176 288 D HN 0.853 nan 8.370 nan 0.000 0.461 289 K N 2.009 122.407 120.400 -0.004 0.000 2.793 289 K HA 0.595 4.981 4.320 0.111 0.000 0.269 289 K C 0.464 177.063 176.600 -0.002 0.000 1.124 289 K CA -0.155 56.133 56.287 0.002 0.000 1.074 289 K CB 0.406 32.909 32.500 0.005 0.000 1.322 289 K HN 0.872 nan 8.250 nan 0.000 0.532 290 G N 0.614 109.413 108.800 -0.001 0.000 2.527 290 G HA2 -0.049 3.978 3.960 0.111 0.000 0.262 290 G HA3 -0.049 3.978 3.960 0.111 0.000 0.262 290 G C 1.349 176.237 174.900 -0.020 0.000 1.153 290 G CA 0.810 45.907 45.100 -0.004 0.000 0.954 290 G HN 1.713 nan 8.290 nan 0.000 0.552 291 G N 0.258 109.039 108.800 -0.031 0.000 2.838 291 G HA2 0.464 4.490 3.960 0.111 0.000 0.210 291 G HA3 0.464 4.490 3.960 0.111 0.000 0.210 291 G C 0.573 175.435 174.900 -0.063 0.000 1.153 291 G CA 1.506 46.570 45.100 -0.059 0.000 0.778 291 G HN 0.669 nan 8.290 nan 0.000 0.539 292 E N -1.093 119.086 120.200 -0.035 0.000 2.239 292 E HA 0.486 4.902 4.350 0.111 0.000 0.261 292 E C -0.655 175.937 176.600 -0.014 0.000 1.016 292 E CA -0.599 55.790 56.400 -0.019 0.000 0.882 292 E CB 1.529 31.231 29.700 0.003 0.000 1.190 292 E HN -0.078 nan 8.360 nan 0.000 0.415 293 c N 2.463 121.061 118.600 -0.003 0.000 2.560 293 c HA 0.299 4.935 4.570 0.111 0.000 0.506 293 c C -0.302 173.792 174.090 0.008 0.000 1.116 293 c CA -0.716 55.614 56.329 0.001 0.000 1.425 293 c CB -1.470 41.043 42.510 0.005 0.000 1.543 293 c HN 0.308 nan 8.230 nan 0.000 0.586 294 V N 5.156 125.074 119.914 0.007 0.000 2.637 294 V HA 0.167 4.353 4.120 0.111 0.000 0.296 294 V C -1.583 174.516 176.094 0.008 0.000 1.046 294 V CA -1.042 61.264 62.300 0.009 0.000 1.066 294 V CB 0.290 32.118 31.823 0.008 0.000 0.968 294 V HN 0.486 nan 8.190 nan 0.000 0.483 295 P HA 0.110 nan 4.420 nan 0.000 0.271 295 P C -0.259 177.046 177.300 0.007 0.000 1.218 295 P CA -0.344 62.761 63.100 0.008 0.000 0.780 295 P CB 0.336 32.041 31.700 0.008 0.000 0.901 296 c N -0.392 118.211 118.600 0.006 0.000 2.652 296 c HA 0.361 4.997 4.570 0.111 0.000 0.412 296 c C 2.322 176.415 174.090 0.006 0.000 1.294 296 c CA 0.052 56.385 56.329 0.006 0.000 2.127 296 c CB -1.360 41.153 42.510 0.005 0.000 2.691 296 c HN 0.734 nan 8.230 nan 0.000 0.615 297 N N 1.987 120.691 118.700 0.006 0.000 2.022 297 N HA 0.177 4.983 4.740 0.111 0.000 0.194 297 N C 1.442 176.955 175.510 0.004 0.000 1.057 297 N CA 2.034 55.088 53.050 0.006 0.000 0.849 297 N CB -0.934 37.556 38.487 0.006 0.000 1.044 297 N HN 1.055 nan 8.380 nan 0.000 0.424 298 G N -0.051 108.751 108.800 0.004 0.000 2.754 298 G HA2 0.473 4.500 3.960 0.111 0.000 0.210 298 G HA3 0.473 4.500 3.960 0.111 0.000 0.210 298 G C -1.924 172.977 174.900 0.002 0.000 2.092 298 G CA 0.554 45.656 45.100 0.003 0.000 0.766 298 G HN 0.620 nan 8.290 nan 0.000 0.745 299 P HA 0.425 nan 4.420 nan 0.000 0.282 299 P C -1.107 176.193 177.300 0.002 0.000 1.249 299 P CA -0.439 62.662 63.100 0.001 0.000 0.806 299 P CB 1.595 33.295 31.700 -0.001 0.000 0.984 300 c N 3.798 122.399 118.600 0.001 0.000 2.415 300 c HA 0.346 4.982 4.570 0.111 0.000 0.369 300 c C -1.851 172.240 174.090 0.001 0.000 1.279 300 c CA -0.774 55.556 56.329 0.002 0.000 1.886 300 c CB -0.318 42.193 42.510 0.002 0.000 2.468 300 c HN 0.528 nan 8.230 nan 0.000 0.553 301 P HA 0.258 nan 4.420 nan 0.000 0.267 301 P C -0.167 177.135 177.300 0.003 0.000 1.209 301 P CA 0.232 63.334 63.100 0.005 0.000 0.763 301 P CB 0.239 31.945 31.700 0.010 0.000 0.816 302 K N 2.199 122.598 120.400 -0.002 0.000 2.438 302 K HA 0.046 4.432 4.320 0.111 0.000 0.270 302 K C 0.606 177.204 176.600 -0.004 0.000 1.095 302 K CA 0.620 56.902 56.287 -0.009 0.000 1.174 302 K CB -1.283 31.207 32.500 -0.017 0.000 0.830 302 K HN 0.597 nan 8.250 nan 0.000 0.487 303 T N 0.585 115.135 114.554 -0.007 0.000 2.868 303 T HA 0.344 4.760 4.350 0.111 0.000 0.292 303 T C -0.206 174.486 174.700 -0.014 0.000 1.028 303 T CA -0.124 61.976 62.100 0.000 0.000 1.059 303 T CB 0.496 69.365 68.868 0.001 0.000 0.991 303 T HN 0.766 nan 8.240 nan 0.000 0.531 304 c N 7.561 126.166 118.600 0.009 0.000 2.814 304 c HA 0.489 5.125 4.570 0.111 0.000 0.269 304 c C -2.466 171.638 174.090 0.024 0.000 1.090 304 c CA -1.909 54.414 56.329 -0.009 0.000 1.492 304 c CB 0.020 42.570 42.510 0.067 0.000 1.825 304 c HN 0.698 nan 8.230 nan 0.000 0.442 305 P HA 0.206 nan 4.420 nan 0.000 0.271 305 P C 0.408 177.766 177.300 0.097 0.000 1.216 305 P CA 0.744 63.849 63.100 0.009 0.000 0.771 305 P CB 0.805 32.484 31.700 -0.036 0.000 0.864 306 G N 2.213 111.118 108.800 0.176 0.000 2.606 306 G HA2 0.444 4.470 3.960 0.111 0.000 0.252 306 G HA3 0.444 4.470 3.960 0.111 0.000 0.252 306 G C -0.169 174.859 174.900 0.214 0.000 1.206 306 G CA -0.468 44.792 45.100 0.265 0.000 0.861 306 G HN 0.493 nan 8.290 nan 0.000 0.561 307 V N -1.543 118.512 119.914 0.236 0.000 2.815 307 V HA 0.629 4.816 4.120 0.111 0.000 0.314 307 V C 1.205 177.324 176.094 0.041 0.000 1.064 307 V CA 0.050 62.432 62.300 0.137 0.000 0.952 307 V CB 1.191 33.115 31.823 0.169 0.000 1.020 307 V HN 0.808 nan 8.190 nan 0.000 0.439 308 T N 1.737 116.318 114.554 0.045 0.000 2.821 308 T HA -0.031 4.385 4.350 0.111 0.000 0.267 308 T C 0.508 175.223 174.700 0.025 0.000 1.046 308 T CA 1.912 64.035 62.100 0.038 0.000 1.139 308 T CB -0.026 68.879 68.868 0.063 0.000 0.871 308 T HN 1.179 nan 8.240 nan 0.000 0.454 309 V N 1.036 120.971 119.914 0.036 0.000 2.851 309 V HA 0.620 4.806 4.120 0.111 0.000 0.307 309 V C -1.324 174.751 176.094 -0.030 0.000 1.129 309 V CA -1.282 61.022 62.300 0.007 0.000 0.932 309 V CB 1.878 33.708 31.823 0.011 0.000 1.024 309 V HN 0.383 nan 8.190 nan 0.000 0.426 310 L N 7.234 128.397 121.223 -0.099 0.000 2.331 310 L HA 0.726 5.132 4.340 0.111 0.000 0.278 310 L C -0.206 176.582 176.870 -0.137 0.000 1.106 310 L CA 0.866 55.605 54.840 -0.168 0.000 0.824 310 L CB 0.502 42.460 42.059 -0.167 0.000 1.142 310 L HN 1.018 nan 8.230 nan 0.000 0.443 311 H N 2.365 121.381 119.070 -0.091 0.000 2.966 311 H HA 0.642 5.264 4.556 0.110 0.000 0.330 311 H C 0.387 175.596 175.328 -0.198 0.000 1.292 311 H CA -0.528 55.435 56.048 -0.141 0.000 1.127 311 H CB 0.589 30.275 29.762 -0.128 0.000 1.863 311 H HN 0.402 nan 8.280 nan 0.000 0.543 312 A N 0.123 122.971 122.820 0.047 0.000 2.131 312 A HA 0.002 4.388 4.320 0.111 0.000 0.220 312 A C 2.119 179.716 177.584 0.023 0.000 1.158 312 A CA 1.739 53.787 52.037 0.019 0.000 0.665 312 A CB -1.484 17.549 19.000 0.055 0.000 0.795 312 A HN 0.887 nan 8.150 nan 0.000 0.460 313 G N 0.307 109.133 108.800 0.044 0.000 2.494 313 G HA2 -0.098 3.928 3.960 0.111 0.000 0.216 313 G HA3 -0.098 3.928 3.960 0.111 0.000 0.216 313 G C 1.072 175.951 174.900 -0.036 0.000 1.140 313 G CA 1.023 46.134 45.100 0.018 0.000 0.801 313 G HN 0.752 nan 8.290 nan 0.000 0.536 314 N N -0.324 118.230 118.700 -0.242 0.000 2.197 314 N HA 0.142 4.948 4.740 0.111 0.000 0.201 314 N C 1.617 177.088 175.510 -0.065 0.000 1.148 314 N CA -0.248 52.672 53.050 -0.218 0.000 0.883 314 N CB -0.180 38.090 38.487 -0.362 0.000 1.012 314 N HN 0.262 nan 8.380 nan 0.000 0.507 315 I N 0.658 121.199 120.570 -0.047 0.000 2.335 315 I HA -0.234 4.003 4.170 0.111 0.000 0.251 315 I C 0.831 176.946 176.117 -0.003 0.000 1.129 315 I CA 1.445 62.766 61.300 0.035 0.000 1.402 315 I CB 0.004 37.959 38.000 -0.076 0.000 1.069 315 I HN -0.032 nan 8.210 nan 0.000 0.424 316 D N 0.188 120.553 120.400 -0.059 0.000 2.218 316 D HA -0.160 4.547 4.640 0.111 0.000 0.204 316 D C 2.439 178.667 176.300 -0.121 0.000 0.976 316 D CA 1.524 55.473 54.000 -0.085 0.000 0.853 316 D CB -0.094 40.665 40.800 -0.068 0.000 0.939 316 D HN 0.489 nan 8.370 nan 0.000 0.481 317 S N -0.454 115.133 115.700 -0.188 0.000 2.419 317 S HA -0.139 4.397 4.470 0.111 0.000 0.233 317 S C 1.791 176.149 174.600 -0.403 0.000 1.016 317 S CA 0.529 58.531 58.200 -0.330 0.000 0.974 317 S CB -0.749 62.159 63.200 -0.487 0.000 0.786 317 S HN 0.202 nan 8.310 nan 0.000 0.492 318 F N 1.824 121.682 119.950 -0.153 0.000 2.811 318 F HA 0.333 4.926 4.527 0.110 0.000 0.301 318 F C 1.423 177.093 175.800 -0.217 0.000 1.151 318 F CA -0.425 57.470 58.000 -0.176 0.000 1.412 318 F CB -0.115 38.717 39.000 -0.280 0.000 1.113 318 F HN 0.073 nan 8.300 nan 0.000 0.579 319 R N 1.832 122.284 120.500 -0.080 0.000 2.502 319 R HA -0.116 4.291 4.340 0.111 0.000 0.292 319 R C 0.495 176.764 176.300 -0.052 0.000 0.998 319 R CA 0.382 56.427 56.100 -0.091 0.000 1.056 319 R CB -0.110 30.136 30.300 -0.090 0.000 0.939 319 R HN 0.197 nan 8.270 nan 0.000 0.411 320 N N 2.054 120.730 118.700 -0.040 0.000 2.754 320 N HA -0.178 4.628 4.740 0.111 0.000 0.248 320 N C -1.798 173.719 175.510 0.012 0.000 1.093 320 N CA 0.803 53.844 53.050 -0.015 0.000 0.699 320 N CB -1.316 37.158 38.487 -0.022 0.000 1.016 320 N HN 0.485 nan 8.380 nan 0.000 0.552 321 c N -0.981 117.646 118.600 0.044 0.000 2.376 321 c HA 0.615 5.251 4.570 0.111 0.000 0.335 321 c C 1.886 176.042 174.090 0.110 0.000 1.229 321 c CA -0.230 56.152 56.329 0.088 0.000 1.867 321 c CB 1.361 43.963 42.510 0.154 0.000 2.319 321 c HN 0.547 nan 8.230 nan 0.000 0.515 322 T N 0.567 115.180 114.554 0.099 0.000 3.045 322 T HA 0.097 4.514 4.350 0.111 0.000 0.239 322 T C 0.255 175.028 174.700 0.121 0.000 1.008 322 T CA 0.450 62.608 62.100 0.097 0.000 1.143 322 T CB 0.088 68.997 68.868 0.068 0.000 0.894 322 T HN 0.465 nan 8.240 nan 0.000 0.451 323 V N 2.559 122.545 119.914 0.121 0.000 2.378 323 V HA 0.459 4.645 4.120 0.111 0.000 0.288 323 V C -0.557 175.631 176.094 0.155 0.000 1.016 323 V CA -1.003 61.376 62.300 0.133 0.000 0.840 323 V CB 1.542 33.431 31.823 0.110 0.000 0.994 323 V HN 0.364 nan 8.190 nan 0.000 0.431 324 I N 4.066 124.745 120.570 0.182 0.000 2.322 324 I HA 0.222 4.458 4.170 0.111 0.000 0.292 324 I C 0.036 176.240 176.117 0.145 0.000 1.060 324 I CA -0.054 61.373 61.300 0.213 0.000 1.309 324 I CB 0.951 39.093 38.000 0.236 0.000 1.415 324 I HN 0.615 nan 8.210 nan 0.000 0.492 325 D N 6.196 126.672 120.400 0.126 0.000 2.316 325 D HA 0.539 5.245 4.640 0.111 0.000 0.245 325 D C 0.376 176.719 176.300 0.073 0.000 1.171 325 D CA 0.746 54.795 54.000 0.081 0.000 0.856 325 D CB 0.900 41.734 40.800 0.058 0.000 1.090 325 D HN 0.791 nan 8.370 nan 0.000 0.476 326 G N 3.611 112.434 108.800 0.039 0.000 2.472 326 G HA2 -0.094 3.932 3.960 0.111 0.000 0.205 326 G HA3 -0.094 3.932 3.960 0.111 0.000 0.205 326 G C -0.913 173.938 174.900 -0.081 0.000 1.270 326 G CA -0.303 44.792 45.100 -0.008 0.000 0.974 326 G HN 0.825 nan 8.290 nan 0.000 0.542 327 N N -0.899 117.692 118.700 -0.182 0.000 2.453 327 N HA 0.773 5.579 4.740 0.111 0.000 0.290 327 N C -0.793 174.557 175.510 -0.266 0.000 1.250 327 N CA -0.990 51.854 53.050 -0.343 0.000 0.815 327 N CB 1.521 39.489 38.487 -0.864 0.000 1.381 327 N HN 0.568 nan 8.380 nan 0.000 0.510 328 I N 0.576 120.957 120.570 -0.316 0.000 2.410 328 I HA 0.337 4.573 4.170 0.111 0.000 0.286 328 I C -0.445 175.536 176.117 -0.226 0.000 1.009 328 I CA -0.366 60.746 61.300 -0.313 0.000 1.111 328 I CB 0.912 38.636 38.000 -0.461 0.000 1.262 328 I HN 0.472 nan 8.210 nan 0.000 0.443 329 R N 6.922 127.325 120.500 -0.161 0.000 2.388 329 R HA 0.561 4.967 4.340 0.111 0.000 0.314 329 R C -0.322 175.908 176.300 -0.117 0.000 0.959 329 R CA -0.567 55.487 56.100 -0.076 0.000 0.851 329 R CB 2.282 32.574 30.300 -0.013 0.000 1.168 329 R HN 0.629 nan 8.270 nan 0.000 0.472 330 I N 1.775 122.277 120.570 -0.113 0.000 2.328 330 I HA 0.396 4.632 4.170 0.111 0.000 0.287 330 I C -1.225 174.813 176.117 -0.131 0.000 1.012 330 I CA -0.826 60.356 61.300 -0.196 0.000 1.195 330 I CB 0.682 38.513 38.000 -0.283 0.000 1.350 330 I HN 0.245 nan 8.210 nan 0.000 0.464 331 L N 5.555 126.677 121.223 -0.168 0.000 2.335 331 L HA 0.502 4.908 4.340 0.111 0.000 0.268 331 L C 1.101 177.935 176.870 -0.061 0.000 1.016 331 L CA -0.082 54.710 54.840 -0.080 0.000 0.805 331 L CB 0.930 42.931 42.059 -0.098 0.000 1.311 331 L HN 0.559 nan 8.230 nan 0.000 0.456 332 D N -0.413 120.008 120.400 0.034 0.000 2.116 332 D HA -0.231 4.475 4.640 0.111 0.000 0.193 332 D C 1.853 178.196 176.300 0.072 0.000 0.998 332 D CA 1.824 55.893 54.000 0.115 0.000 0.836 332 D CB 0.089 40.943 40.800 0.090 0.000 0.951 332 D HN 0.671 nan 8.370 nan 0.000 0.449 333 Q N -0.223 119.559 119.800 -0.030 0.000 2.297 333 Q HA -0.124 4.283 4.340 0.111 0.000 0.208 333 Q C 1.634 177.659 176.000 0.042 0.000 0.981 333 Q CA 1.448 57.231 55.803 -0.035 0.000 0.876 333 Q CB -0.498 28.060 28.738 -0.301 0.000 0.921 333 Q HN 0.103 nan 8.270 nan 0.000 0.446 334 T N 0.887 115.375 114.554 -0.109 0.000 2.674 334 T HA -0.111 4.305 4.350 0.111 0.000 0.265 334 T C 1.199 175.764 174.700 -0.225 0.000 1.039 334 T CA 1.685 63.647 62.100 -0.229 0.000 1.150 334 T CB -0.320 68.185 68.868 -0.605 0.000 0.864 334 T HN 0.390 nan 8.240 nan 0.000 0.427 335 F N 1.497 121.468 119.950 0.036 0.000 2.234 335 F HA 0.004 4.598 4.527 0.111 0.000 0.296 335 F C 2.849 178.723 175.800 0.124 0.000 1.089 335 F CA 0.762 58.794 58.000 0.053 0.000 1.343 335 F CB -0.281 38.773 39.000 0.091 0.000 1.040 335 F HN 0.168 nan 8.300 nan 0.000 0.498 336 S N -0.464 115.407 115.700 0.284 0.000 2.496 336 S HA 0.394 4.930 4.470 0.111 0.000 0.224 336 S C 1.192 175.908 174.600 0.194 0.000 0.996 336 S CA 0.245 58.576 58.200 0.217 0.000 0.927 336 S CB -0.546 62.758 63.200 0.173 0.000 0.774 336 S HN 0.535 nan 8.310 nan 0.000 0.524 337 G N 1.177 110.118 108.800 0.235 0.000 2.787 337 G HA2 0.137 4.163 3.960 0.111 0.000 0.685 337 G HA3 0.137 4.163 3.960 0.111 0.000 0.685 337 G C -0.680 174.432 174.900 0.354 0.000 1.437 337 G CA -0.446 44.810 45.100 0.259 0.000 0.872 337 G HN 1.478 nan 8.290 nan 0.000 0.566 338 F N -2.087 117.899 119.950 0.059 0.000 2.741 338 F HA 0.783 5.377 4.527 0.110 0.000 0.311 338 F C -0.697 175.062 175.800 -0.068 0.000 1.149 338 F CA -1.191 56.814 58.000 0.009 0.000 0.930 338 F CB 1.450 40.462 39.000 0.020 0.000 1.312 338 F HN 0.772 nan 8.300 nan 0.000 0.450 339 Q N 2.004 121.747 119.800 -0.095 0.000 2.288 339 Q HA 0.281 4.687 4.340 0.111 0.000 0.254 339 Q C -1.117 174.720 176.000 -0.272 0.000 0.932 339 Q CA -0.128 55.503 55.803 -0.287 0.000 0.902 339 Q CB 0.982 29.637 28.738 -0.139 0.000 1.203 339 Q HN 0.636 nan 8.270 nan 0.000 0.415 340 D N 1.852 121.925 120.400 -0.545 0.000 2.312 340 D HA 0.381 5.087 4.640 0.111 0.000 0.248 340 D C -1.250 174.872 176.300 -0.297 0.000 1.086 340 D CA -0.351 53.455 54.000 -0.324 0.000 0.948 340 D CB 1.226 41.766 40.800 -0.434 0.000 1.162 340 D HN 0.339 nan 8.370 nan 0.000 0.446 341 V N 3.443 123.246 119.914 -0.184 0.000 2.444 341 V HA 0.264 4.450 4.120 0.111 0.000 0.294 341 V C -0.390 175.577 176.094 -0.212 0.000 1.022 341 V CA -0.865 61.298 62.300 -0.227 0.000 0.850 341 V CB 0.714 32.458 31.823 -0.130 0.000 0.992 341 V HN 0.461 nan 8.190 nan 0.000 0.426 342 Y N 1.937 122.179 120.300 -0.097 0.000 2.511 342 Y HA 0.202 4.818 4.550 0.110 0.000 0.347 342 Y C 1.805 177.595 175.900 -0.184 0.000 1.257 342 Y CA 0.203 58.244 58.100 -0.099 0.000 1.469 342 Y CB 0.686 39.105 38.460 -0.068 0.000 1.353 342 Y HN 0.730 nan 8.280 nan 0.000 0.617 343 A N 1.757 124.592 122.820 0.025 0.000 2.024 343 A HA -0.255 4.132 4.320 0.111 0.000 0.220 343 A C 1.451 178.958 177.584 -0.129 0.000 1.164 343 A CA 1.716 53.683 52.037 -0.117 0.000 0.643 343 A CB -0.851 18.128 19.000 -0.035 0.000 0.806 343 A HN 0.846 nan 8.150 nan 0.000 0.451 344 N N -2.047 116.654 118.700 0.002 0.000 2.375 344 N HA 0.074 4.881 4.740 0.111 0.000 0.220 344 N C -0.398 175.231 175.510 0.199 0.000 1.170 344 N CA -0.302 52.808 53.050 0.099 0.000 0.833 344 N CB -1.019 37.505 38.487 0.063 0.000 1.069 344 N HN 0.399 nan 8.380 nan 0.000 0.479 345 Y N -1.782 118.548 120.300 0.051 0.000 3.396 345 Y HA -0.296 4.320 4.550 0.110 0.000 0.214 345 Y C 0.501 176.426 175.900 0.042 0.000 1.203 345 Y CA 1.010 59.131 58.100 0.035 0.000 1.401 345 Y CB -2.452 36.012 38.460 0.007 0.000 1.409 345 Y HN 0.284 nan 8.280 nan 0.000 0.594 346 T N 0.587 115.233 114.554 0.153 0.000 2.888 346 T HA 0.603 5.020 4.350 0.111 0.000 0.284 346 T C 0.443 175.177 174.700 0.057 0.000 1.017 346 T CA -0.982 61.196 62.100 0.129 0.000 1.022 346 T CB 0.529 69.492 68.868 0.159 0.000 1.013 346 T HN 0.136 nan 8.240 nan 0.000 0.465 347 M N 3.484 123.080 119.600 -0.007 0.000 2.239 347 M HA 0.263 4.809 4.480 0.111 0.000 0.348 347 M C 1.186 177.304 176.300 -0.304 0.000 1.239 347 M CA 0.051 55.271 55.300 -0.134 0.000 1.114 347 M CB 0.239 32.783 32.600 -0.092 0.000 1.641 347 M HN 0.892 nan 8.290 nan 0.000 0.453 348 G N 4.610 113.041 108.800 -0.616 0.000 2.882 348 G HA2 0.637 4.664 3.960 0.111 0.000 0.164 348 G HA3 0.637 4.664 3.960 0.111 0.000 0.164 348 G C -2.613 171.948 174.900 -0.564 0.000 1.429 348 G CA -0.461 43.989 45.100 -1.084 0.000 1.059 348 G HN 0.486 nan 8.290 nan 0.000 0.581 349 P HA 0.362 nan 4.420 nan 0.000 0.290 349 P C -0.868 175.970 177.300 -0.769 0.000 1.275 349 P CA -0.664 62.138 63.100 -0.498 0.000 0.841 349 P CB 1.751 33.218 31.700 -0.389 0.000 1.042 350 R N 2.280 122.440 120.500 -0.568 0.000 2.390 350 R HA 0.311 4.717 4.340 0.111 0.000 0.291 350 R C -0.744 175.183 176.300 -0.622 0.000 1.070 350 R CA -0.263 55.491 56.100 -0.576 0.000 1.014 350 R CB 0.159 30.283 30.300 -0.293 0.000 1.007 350 R HN 0.367 nan 8.270 nan 0.000 0.466 351 Y N 4.697 124.754 120.300 -0.404 0.000 2.342 351 Y HA 0.241 4.857 4.550 0.110 0.000 0.334 351 Y C 0.716 176.512 175.900 -0.172 0.000 1.067 351 Y CA -1.196 56.707 58.100 -0.329 0.000 1.128 351 Y CB 0.852 38.993 38.460 -0.532 0.000 1.200 351 Y HN 0.466 nan 8.280 nan 0.000 0.464 352 I N 1.546 122.160 120.570 0.074 0.000 2.938 352 I HA 0.363 4.599 4.170 0.111 0.000 0.285 352 I C -2.505 173.666 176.117 0.090 0.000 1.182 352 I CA -2.112 59.224 61.300 0.059 0.000 1.388 352 I CB 0.222 38.250 38.000 0.048 0.000 1.390 352 I HN 0.318 nan 8.210 nan 0.000 0.600 353 P HA 0.115 nan 4.420 nan 0.000 0.266 353 P C -0.628 176.739 177.300 0.110 0.000 1.195 353 P CA -0.009 63.169 63.100 0.130 0.000 0.768 353 P CB 0.507 32.293 31.700 0.142 0.000 0.838 354 L N 3.222 124.512 121.223 0.112 0.000 2.326 354 L HA 0.255 4.661 4.340 0.111 0.000 0.278 354 L C 0.476 177.408 176.870 0.104 0.000 1.092 354 L CA -0.342 54.534 54.840 0.060 0.000 0.810 354 L CB 0.763 42.794 42.059 -0.046 0.000 1.153 354 L HN 0.316 nan 8.230 nan 0.000 0.439 355 D N 5.433 125.851 120.400 0.030 0.000 2.249 355 D HA 0.200 4.906 4.640 0.111 0.000 0.246 355 D C -1.810 174.453 176.300 -0.062 0.000 1.114 355 D CA -1.718 52.265 54.000 -0.029 0.000 0.854 355 D CB 2.277 43.072 40.800 -0.008 0.000 1.132 355 D HN 0.275 nan 8.370 nan 0.000 0.461 356 P HA -0.147 nan 4.420 nan 0.000 0.218 356 P C 1.043 178.283 177.300 -0.101 0.000 1.146 356 P CA 1.538 64.573 63.100 -0.108 0.000 0.813 356 P CB 0.226 31.850 31.700 -0.126 0.000 0.778 357 E N 0.530 120.722 120.200 -0.013 0.000 2.209 357 E HA -0.230 4.186 4.350 0.111 0.000 0.196 357 E C 1.925 178.509 176.600 -0.026 0.000 0.993 357 E CA 1.200 57.627 56.400 0.045 0.000 0.819 357 E CB -1.268 28.458 29.700 0.042 0.000 0.745 357 E HN 0.381 nan 8.360 nan 0.000 0.477 358 R N -0.757 119.688 120.500 -0.092 0.000 2.299 358 R HA 0.238 4.645 4.340 0.111 0.000 0.197 358 R C 2.166 178.344 176.300 -0.205 0.000 0.971 358 R CA 0.473 56.502 56.100 -0.118 0.000 1.030 358 R CB -0.112 30.130 30.300 -0.097 0.000 0.932 358 R HN 0.387 nan 8.270 nan 0.000 0.477 359 L N 0.759 121.783 121.223 -0.333 0.000 2.465 359 L HA -0.056 4.350 4.340 0.111 0.000 0.224 359 L C 1.858 178.584 176.870 -0.239 0.000 1.145 359 L CA 0.496 55.091 54.840 -0.409 0.000 0.834 359 L CB -0.189 41.340 42.059 -0.884 0.000 0.944 359 L HN 0.060 nan 8.230 nan 0.000 0.451 360 E N 0.185 120.338 120.200 -0.078 0.000 2.333 360 E HA -0.178 4.238 4.350 0.111 0.000 0.200 360 E C 2.282 178.837 176.600 -0.076 0.000 1.010 360 E CA 0.809 57.252 56.400 0.071 0.000 0.841 360 E CB -0.147 29.600 29.700 0.078 0.000 0.757 360 E HN 0.322 nan 8.360 nan 0.000 0.508 361 V N 0.382 120.158 119.914 -0.231 0.000 2.380 361 V HA -0.259 3.927 4.120 0.111 0.000 0.251 361 V C 1.773 177.640 176.094 -0.379 0.000 1.063 361 V CA 1.661 63.750 62.300 -0.353 0.000 1.055 361 V CB -0.604 30.897 31.823 -0.537 0.000 0.657 361 V HN 0.237 nan 8.190 nan 0.000 0.455 362 F N 0.430 120.257 119.950 -0.205 0.000 2.811 362 F HA -0.033 4.560 4.527 0.110 0.000 0.301 362 F C 2.453 178.123 175.800 -0.218 0.000 1.151 362 F CA 0.653 58.479 58.000 -0.289 0.000 1.412 362 F CB -0.459 38.069 39.000 -0.786 0.000 1.113 362 F HN 0.249 nan 8.300 nan 0.000 0.579 363 S N -0.587 115.106 115.700 -0.011 0.000 2.442 363 S HA -0.199 4.337 4.470 0.111 0.000 0.236 363 S C 2.016 176.628 174.600 0.019 0.000 1.007 363 S CA 1.537 59.738 58.200 0.001 0.000 0.965 363 S CB -1.113 62.087 63.200 -0.000 0.000 0.773 363 S HN 0.474 nan 8.310 nan 0.000 0.504 364 T N -0.586 113.982 114.554 0.024 0.000 3.067 364 T HA 0.239 4.656 4.350 0.111 0.000 0.261 364 T C 0.649 175.396 174.700 0.078 0.000 1.110 364 T CA 0.046 62.168 62.100 0.037 0.000 1.113 364 T CB -0.664 68.216 68.868 0.021 0.000 0.917 364 T HN 0.186 nan 8.240 nan 0.000 0.499 365 V N 2.416 122.409 119.914 0.131 0.000 2.585 365 V HA 0.164 4.351 4.120 0.111 0.000 0.296 365 V C 1.104 177.290 176.094 0.154 0.000 1.035 365 V CA 0.308 62.724 62.300 0.193 0.000 1.084 365 V CB 0.912 32.941 31.823 0.343 0.000 0.953 365 V HN 0.446 nan 8.190 nan 0.000 0.483 366 K N 2.559 123.031 120.400 0.121 0.000 2.387 366 K HA 0.283 4.669 4.320 0.111 0.000 0.197 366 K C 0.152 176.789 176.600 0.061 0.000 1.127 366 K CA 0.190 56.523 56.287 0.078 0.000 0.950 366 K CB 0.778 33.313 32.500 0.059 0.000 1.017 366 K HN 0.695 nan 8.250 nan 0.000 0.519 367 E N 0.820 121.071 120.200 0.086 0.000 2.293 367 E HA 0.424 4.840 4.350 0.111 0.000 0.270 367 E C -1.195 175.461 176.600 0.093 0.000 0.879 367 E CA -0.470 55.970 56.400 0.067 0.000 0.756 367 E CB 2.810 32.594 29.700 0.141 0.000 1.208 367 E HN -0.018 nan 8.360 nan 0.000 0.428 368 I N 2.125 122.722 120.570 0.045 0.000 2.410 368 I HA 0.112 4.348 4.170 0.111 0.000 0.286 368 I C 1.278 177.469 176.117 0.124 0.000 1.009 368 I CA -0.249 61.079 61.300 0.046 0.000 1.111 368 I CB 1.768 39.727 38.000 -0.068 0.000 1.262 368 I HN 0.707 nan 8.210 nan 0.000 0.443 369 T N 1.352 116.003 114.554 0.162 0.000 2.942 369 T HA 0.071 4.487 4.350 0.111 0.000 0.265 369 T C 1.147 175.928 174.700 0.135 0.000 1.062 369 T CA 0.675 62.896 62.100 0.203 0.000 1.139 369 T CB 0.030 68.964 68.868 0.110 0.000 0.883 369 T HN 0.620 nan 8.240 nan 0.000 0.468 370 G N 1.032 109.855 108.800 0.038 0.000 2.928 370 G HA2 0.511 4.537 3.960 0.111 0.000 0.163 370 G HA3 0.511 4.537 3.960 0.111 0.000 0.163 370 G C -0.466 174.443 174.900 0.016 0.000 1.573 370 G CA -0.536 44.552 45.100 -0.019 0.000 1.084 370 G HN 0.645 nan 8.290 nan 0.000 0.569 371 Y N -1.890 118.410 120.300 -0.001 0.000 2.528 371 Y HA 0.767 5.383 4.550 0.110 0.000 0.335 371 Y C -0.847 174.994 175.900 -0.097 0.000 1.093 371 Y CA -2.090 55.987 58.100 -0.038 0.000 1.134 371 Y CB 1.522 39.966 38.460 -0.026 0.000 1.253 371 Y HN 0.364 nan 8.280 nan 0.000 0.478 372 L N 3.441 124.729 121.223 0.110 0.000 2.287 372 L HA 0.524 4.930 4.340 0.111 0.000 0.287 372 L C -1.441 175.464 176.870 0.058 0.000 1.022 372 L CA -0.478 54.329 54.840 -0.054 0.000 0.814 372 L CB 0.825 42.742 42.059 -0.235 0.000 1.217 372 L HN 0.861 nan 8.230 nan 0.000 0.420 373 N N 4.998 123.736 118.700 0.063 0.000 2.442 373 N HA 0.534 5.341 4.740 0.111 0.000 0.274 373 N C -1.622 173.911 175.510 0.037 0.000 1.002 373 N CA -0.235 52.859 53.050 0.074 0.000 0.910 373 N CB 1.028 39.611 38.487 0.160 0.000 1.244 373 N HN 0.546 nan 8.380 nan 0.000 0.492 374 I N 2.848 123.459 120.570 0.069 0.000 2.420 374 I HA 0.301 4.537 4.170 0.111 0.000 0.282 374 I C 0.545 176.767 176.117 0.175 0.000 1.019 374 I CA -0.072 61.323 61.300 0.159 0.000 1.130 374 I CB 1.695 39.843 38.000 0.246 0.000 1.262 374 I HN 0.614 nan 8.210 nan 0.000 0.454 375 E N 3.414 123.719 120.200 0.174 0.000 2.571 375 E HA 0.190 4.606 4.350 0.111 0.000 0.222 375 E C 0.968 177.704 176.600 0.227 0.000 0.904 375 E CA -0.319 56.174 56.400 0.155 0.000 1.157 375 E CB 1.029 30.774 29.700 0.075 0.000 1.158 375 E HN 0.696 nan 8.360 nan 0.000 0.540 376 G N 1.045 110.037 108.800 0.320 0.000 2.491 376 G HA2 0.199 4.225 3.960 0.111 0.000 0.242 376 G HA3 0.199 4.225 3.960 0.111 0.000 0.242 376 G C -0.459 174.796 174.900 0.592 0.000 1.266 376 G CA 0.217 45.593 45.100 0.460 0.000 0.844 376 G HN -0.069 nan 8.290 nan 0.000 0.571 377 T N 0.614 115.455 114.554 0.479 0.000 2.812 377 T HA 0.529 4.945 4.350 0.111 0.000 0.282 377 T C -1.235 173.579 174.700 0.190 0.000 0.990 377 T CA -0.571 61.715 62.100 0.309 0.000 0.960 377 T CB 0.641 69.629 68.868 0.201 0.000 0.948 377 T HN 0.683 nan 8.240 nan 0.000 0.438 378 H N 4.283 123.333 119.070 -0.033 0.000 3.140 378 H HA 0.268 4.891 4.556 0.111 0.000 0.336 378 H C -2.614 172.688 175.328 -0.042 0.000 1.142 378 H CA -1.206 54.745 56.048 -0.162 0.000 1.308 378 H CB 2.499 31.873 29.762 -0.646 0.000 1.970 378 H HN 0.321 nan 8.280 nan 0.000 0.521 379 P HA -0.127 nan 4.420 nan 0.000 0.216 379 P C 0.767 178.134 177.300 0.112 0.000 1.150 379 P CA 1.558 64.631 63.100 -0.046 0.000 0.843 379 P CB 0.361 31.962 31.700 -0.165 0.000 0.787 380 Q N -2.622 117.405 119.800 0.378 0.000 2.356 380 Q HA 0.113 4.520 4.340 0.111 0.000 0.205 380 Q C 0.382 176.517 176.000 0.226 0.000 0.901 380 Q CA -0.246 55.703 55.803 0.243 0.000 0.938 380 Q CB -0.114 28.760 28.738 0.226 0.000 1.081 380 Q HN 0.267 nan 8.270 nan 0.000 0.517 381 F N 1.420 121.391 119.950 0.034 0.000 2.567 381 F HA 0.180 4.773 4.527 0.110 0.000 0.352 381 F C 0.870 176.727 175.800 0.096 0.000 1.229 381 F CA -0.278 57.714 58.000 -0.013 0.000 1.228 381 F CB 0.098 38.911 39.000 -0.311 0.000 1.568 381 F HN -0.109 nan 8.300 nan 0.000 0.634 382 R N 2.064 122.519 120.500 -0.075 0.000 2.167 382 R HA 0.132 4.538 4.340 0.111 0.000 0.201 382 R C -0.076 176.150 176.300 -0.123 0.000 1.024 382 R CA 0.470 56.504 56.100 -0.110 0.000 1.053 382 R CB 0.228 30.414 30.300 -0.191 0.000 0.987 382 R HN 0.563 nan 8.270 nan 0.000 0.493 383 N N -1.388 117.214 118.700 -0.165 0.000 3.283 383 N HA 0.202 5.009 4.740 0.111 0.000 0.338 383 N C -0.632 174.801 175.510 -0.129 0.000 1.517 383 N CA -0.717 52.253 53.050 -0.133 0.000 0.733 383 N CB 0.583 39.013 38.487 -0.096 0.000 1.797 383 N HN -0.200 nan 8.380 nan 0.000 0.637 384 L N 0.375 121.563 121.223 -0.057 0.000 3.289 384 L HA 0.353 4.760 4.340 0.111 0.000 0.291 384 L C 0.928 177.792 176.870 -0.009 0.000 1.279 384 L CA 0.076 54.994 54.840 0.130 0.000 1.025 384 L CB -0.509 41.681 42.059 0.217 0.000 1.413 384 L HN 0.821 nan 8.230 nan 0.000 0.593 385 S N -1.960 113.557 115.700 -0.306 0.000 2.547 385 S HA -0.170 4.367 4.470 0.111 0.000 0.235 385 S C 1.599 176.035 174.600 -0.274 0.000 0.980 385 S CA 0.647 58.678 58.200 -0.281 0.000 0.941 385 S CB -0.627 62.393 63.200 -0.300 0.000 0.763 385 S HN 0.494 nan 8.310 nan 0.000 0.532 386 Y N 0.399 120.695 120.300 -0.007 0.000 2.421 386 Y HA 0.184 4.800 4.550 0.110 0.000 0.292 386 Y C 1.131 176.824 175.900 -0.344 0.000 1.136 386 Y CA 0.088 58.090 58.100 -0.163 0.000 1.255 386 Y CB -0.795 37.549 38.460 -0.194 0.000 0.991 386 Y HN 0.346 nan 8.280 nan 0.000 0.552 387 F N 0.717 120.742 119.950 0.126 0.000 2.837 387 F HA 0.262 4.856 4.527 0.111 0.000 0.298 387 F C 1.691 177.448 175.800 -0.071 0.000 1.161 387 F CA -0.706 57.309 58.000 0.025 0.000 1.353 387 F CB -0.101 38.883 39.000 -0.027 0.000 0.951 387 F HN -0.006 nan 8.300 nan 0.000 0.508 388 R N -0.467 120.045 120.500 0.020 0.000 2.148 388 R HA -0.070 4.336 4.340 0.111 0.000 0.227 388 R C 0.833 177.101 176.300 -0.052 0.000 1.103 388 R CA 1.448 57.513 56.100 -0.058 0.000 0.983 388 R CB -0.341 29.914 30.300 -0.076 0.000 0.874 388 R HN 0.189 nan 8.270 nan 0.000 0.451 389 N N 0.949 119.647 118.700 -0.004 0.000 2.280 389 N HA 0.025 4.831 4.740 0.111 0.000 0.192 389 N C -0.021 175.502 175.510 0.020 0.000 1.109 389 N CA -0.159 52.891 53.050 -0.001 0.000 0.855 389 N CB 0.318 38.811 38.487 0.010 0.000 0.974 389 N HN 0.142 nan 8.380 nan 0.000 0.482 390 L N 2.762 124.019 121.223 0.056 0.000 2.477 390 L HA 0.014 4.420 4.340 0.111 0.000 0.272 390 L C 1.286 178.130 176.870 -0.042 0.000 1.157 390 L CA 0.492 55.362 54.840 0.050 0.000 0.889 390 L CB 0.422 42.550 42.059 0.115 0.000 1.158 390 L HN 0.178 nan 8.230 nan 0.000 0.473 391 E N 1.832 122.008 120.200 -0.039 0.000 2.364 391 E HA 0.150 4.567 4.350 0.111 0.000 0.203 391 E C -0.268 176.290 176.600 -0.071 0.000 0.888 391 E CA 0.403 56.770 56.400 -0.056 0.000 0.989 391 E CB 0.166 29.848 29.700 -0.030 0.000 0.985 391 E HN 0.616 nan 8.360 nan 0.000 0.499 392 T N -0.112 114.378 114.554 -0.106 0.000 2.921 392 T HA 0.628 5.045 4.350 0.111 0.000 0.297 392 T C -0.495 174.066 174.700 -0.232 0.000 1.013 392 T CA -0.752 61.234 62.100 -0.190 0.000 0.990 392 T CB 1.607 70.286 68.868 -0.315 0.000 1.023 392 T HN 0.094 nan 8.240 nan 0.000 0.447 393 I N 3.163 123.630 120.570 -0.173 0.000 2.330 393 I HA 0.292 4.528 4.170 0.111 0.000 0.286 393 I C 1.003 177.067 176.117 -0.089 0.000 1.025 393 I CA -0.811 60.420 61.300 -0.115 0.000 1.197 393 I CB 0.861 38.828 38.000 -0.054 0.000 1.358 393 I HN 0.843 nan 8.210 nan 0.000 0.467 394 H N 4.649 123.746 119.070 0.046 0.000 2.423 394 H HA -0.008 4.615 4.556 0.111 0.000 0.297 394 H C 1.700 177.074 175.328 0.076 0.000 1.075 394 H CA 1.155 57.247 56.048 0.074 0.000 1.342 394 H CB 0.154 29.969 29.762 0.088 0.000 1.395 394 H HN 0.915 nan 8.280 nan 0.000 0.530 395 G N 0.608 109.517 108.800 0.181 0.000 2.295 395 G HA2 -0.369 3.657 3.960 0.111 0.000 0.287 395 G HA3 -0.369 3.657 3.960 0.111 0.000 0.287 395 G C 0.920 175.923 174.900 0.173 0.000 1.055 395 G CA 0.519 45.703 45.100 0.141 0.000 0.922 395 G HN 0.437 nan 8.290 nan 0.000 0.503 396 R N -0.804 119.843 120.500 0.244 0.000 2.307 396 R HA 0.119 4.526 4.340 0.111 0.000 0.199 396 R C 1.157 177.601 176.300 0.239 0.000 1.000 396 R CA 1.080 57.354 56.100 0.290 0.000 1.023 396 R CB 0.335 30.758 30.300 0.205 0.000 0.908 396 R HN 0.579 nan 8.270 nan 0.000 0.473 397 Q N 0.555 120.488 119.800 0.223 0.000 2.289 397 Q HA 0.300 4.706 4.340 0.111 0.000 0.270 397 Q C -1.729 174.507 176.000 0.395 0.000 1.038 397 Q CA -0.674 55.283 55.803 0.256 0.000 0.812 397 Q CB 1.454 30.302 28.738 0.184 0.000 1.300 397 Q HN -0.075 nan 8.270 nan 0.000 0.427 398 L N 2.208 123.627 121.223 0.327 0.000 2.304 398 L HA 0.611 5.017 4.340 0.111 0.000 0.268 398 L C -0.373 176.417 176.870 -0.133 0.000 1.010 398 L CA -0.580 54.369 54.840 0.181 0.000 0.813 398 L CB 1.781 43.954 42.059 0.189 0.000 1.315 398 L HN 0.765 nan 8.230 nan 0.000 0.445 399 M N 1.430 120.711 119.600 -0.531 0.000 2.243 399 M HA 0.408 4.955 4.480 0.111 0.000 0.324 399 M C -0.957 175.063 176.300 -0.467 0.000 1.031 399 M CA -0.101 54.769 55.300 -0.718 0.000 0.949 399 M CB 1.140 32.997 32.600 -1.239 0.000 1.615 399 M HN 0.656 nan 8.290 nan 0.000 0.430 400 E N 1.115 121.074 120.200 -0.402 0.000 9.237 400 E HA -0.169 4.247 4.350 0.111 0.000 0.412 400 E C 0.397 176.614 176.600 -0.638 0.000 1.429 400 E CA 1.111 57.258 56.400 -0.422 0.000 2.483 400 E CB -0.636 28.841 29.700 -0.371 0.000 1.050 400 E HN 0.986 nan 8.360 nan 0.000 0.408 401 S N -0.800 114.531 115.700 -0.614 0.000 2.507 401 S HA -0.117 4.419 4.470 0.111 0.000 0.235 401 S C 1.677 175.830 174.600 -0.747 0.000 0.988 401 S CA 1.445 59.181 58.200 -0.772 0.000 0.944 401 S CB -0.048 62.868 63.200 -0.473 0.000 0.762 401 S HN 0.425 nan 8.310 nan 0.000 0.526 402 M N 0.768 120.012 119.600 -0.593 0.000 2.394 402 M HA 0.292 4.839 4.480 0.111 0.000 0.264 402 M C -0.402 175.814 176.300 -0.140 0.000 1.073 402 M CA 0.260 55.262 55.300 -0.496 0.000 1.111 402 M CB -0.927 31.300 32.600 -0.622 0.000 1.401 402 M HN 0.271 nan 8.290 nan 0.000 0.448 403 F N -0.713 119.146 119.950 -0.151 0.000 2.905 403 F HA -0.213 4.381 4.527 0.111 0.000 0.311 403 F C 0.233 175.989 175.800 -0.072 0.000 1.005 403 F CA 0.053 58.005 58.000 -0.079 0.000 1.029 403 F CB -2.316 36.681 39.000 -0.006 0.000 1.151 403 F HN 0.193 nan 8.300 nan 0.000 0.805 404 A N 0.371 123.149 122.820 -0.070 0.000 2.328 404 A HA 0.779 5.166 4.320 0.111 0.000 0.284 404 A C 0.914 178.456 177.584 -0.069 0.000 1.160 404 A CA 0.183 52.169 52.037 -0.085 0.000 0.818 404 A CB 1.143 20.027 19.000 -0.194 0.000 1.087 404 A HN 0.890 nan 8.150 nan 0.000 0.504 405 A N 2.201 125.025 122.820 0.007 0.000 1.997 405 A HA 0.430 4.816 4.320 0.111 0.000 0.212 405 A C 0.535 178.147 177.584 0.048 0.000 1.178 405 A CA 0.819 52.893 52.037 0.062 0.000 0.698 405 A CB -0.095 18.937 19.000 0.054 0.000 0.842 405 A HN 1.251 nan 8.150 nan 0.000 0.458 406 L N -0.528 120.682 121.223 -0.021 0.000 2.404 406 L HA 0.753 5.160 4.340 0.111 0.000 0.272 406 L C -0.781 176.038 176.870 -0.086 0.000 0.980 406 L CA -0.329 54.484 54.840 -0.045 0.000 0.836 406 L CB 1.760 43.783 42.059 -0.059 0.000 1.238 406 L HN 0.126 nan 8.230 nan 0.000 0.408 407 A N 6.460 129.241 122.820 -0.065 0.000 2.311 407 A HA 0.779 5.165 4.320 0.111 0.000 0.306 407 A C -0.925 176.644 177.584 -0.027 0.000 1.189 407 A CA -0.295 51.696 52.037 -0.078 0.000 0.791 407 A CB 0.559 19.484 19.000 -0.126 0.000 1.172 407 A HN 0.664 nan 8.150 nan 0.000 0.481 408 I N 3.461 124.022 120.570 -0.014 0.000 2.464 408 I HA 0.345 4.582 4.170 0.111 0.000 0.277 408 I C -0.883 175.259 176.117 0.040 0.000 1.040 408 I CA -0.521 60.803 61.300 0.040 0.000 1.153 408 I CB 1.639 39.678 38.000 0.065 0.000 1.274 408 I HN 0.283 nan 8.210 nan 0.000 0.469 409 V N 6.217 126.162 119.914 0.052 0.000 2.444 409 V HA 0.320 4.506 4.120 0.111 0.000 0.294 409 V C 0.479 176.622 176.094 0.083 0.000 1.022 409 V CA -0.921 61.412 62.300 0.055 0.000 0.850 409 V CB 1.504 33.337 31.823 0.017 0.000 0.992 409 V HN 0.736 nan 8.190 nan 0.000 0.426 410 K N 1.380 121.841 120.400 0.101 0.000 3.016 410 K HA -0.180 4.207 4.320 0.111 0.000 0.262 410 K C 0.670 177.343 176.600 0.121 0.000 1.043 410 K CA 0.834 57.181 56.287 0.100 0.000 0.761 410 K CB -0.995 31.543 32.500 0.064 0.000 1.230 410 K HN 0.915 nan 8.250 nan 0.000 0.485 411 S N -0.445 115.340 115.700 0.143 0.000 2.624 411 S HA 0.252 4.789 4.470 0.111 0.000 0.263 411 S C 1.154 175.850 174.600 0.160 0.000 1.287 411 S CA -0.117 58.207 58.200 0.207 0.000 0.990 411 S CB 1.633 64.973 63.200 0.233 0.000 0.950 411 S HN 0.306 nan 8.310 nan 0.000 0.561 412 S N 0.371 116.194 115.700 0.204 0.000 2.634 412 S HA 0.253 4.790 4.470 0.111 0.000 0.221 412 S C 0.462 175.137 174.600 0.124 0.000 0.952 412 S CA -0.630 57.667 58.200 0.161 0.000 0.930 412 S CB -0.875 62.452 63.200 0.211 0.000 0.780 412 S HN 0.602 nan 8.310 nan 0.000 0.498 413 L N 1.145 122.382 121.223 0.022 0.000 2.461 413 L HA 0.182 4.588 4.340 0.111 0.000 0.272 413 L C 1.039 177.993 176.870 0.139 0.000 1.197 413 L CA -0.190 54.648 54.840 -0.004 0.000 0.836 413 L CB 0.166 42.186 42.059 -0.066 0.000 1.105 413 L HN 0.185 nan 8.230 nan 0.000 0.477 414 Y N -0.127 120.155 120.300 -0.029 0.000 2.539 414 Y HA 0.065 4.682 4.550 0.110 0.000 0.284 414 Y C 1.249 177.219 175.900 0.116 0.000 1.134 414 Y CA 0.071 58.191 58.100 0.032 0.000 1.251 414 Y CB 0.535 39.011 38.460 0.028 0.000 1.260 414 Y HN 0.678 nan 8.280 nan 0.000 0.528 415 S N -1.588 114.281 115.700 0.280 0.000 2.651 415 S HA 0.454 4.991 4.470 0.111 0.000 0.279 415 S C 0.091 174.795 174.600 0.173 0.000 1.148 415 S CA -0.751 57.627 58.200 0.297 0.000 0.837 415 S CB 1.317 64.689 63.200 0.286 0.000 1.138 415 S HN 0.065 nan 8.310 nan 0.000 0.478 416 L N 0.216 121.560 121.223 0.201 0.000 2.121 416 L HA 0.265 4.671 4.340 0.111 0.000 0.200 416 L C 0.795 177.720 176.870 0.090 0.000 1.077 416 L CA 0.616 55.579 54.840 0.206 0.000 0.766 416 L CB -0.653 41.664 42.059 0.431 0.000 0.931 416 L HN 0.828 nan 8.230 nan 0.000 0.452 417 E N -1.051 119.197 120.200 0.080 0.000 3.801 417 E HA -0.243 4.173 4.350 0.111 0.000 0.319 417 E C 0.332 176.851 176.600 -0.135 0.000 0.784 417 E CA 0.831 57.217 56.400 -0.024 0.000 1.183 417 E CB -1.781 27.876 29.700 -0.072 0.000 1.601 417 E HN 0.494 nan 8.360 nan 0.000 0.441 418 M N 1.203 120.625 119.600 -0.298 0.000 3.442 418 M HA 0.123 4.669 4.480 0.111 0.000 0.232 418 M C 1.540 177.275 176.300 -0.942 0.000 1.508 418 M CA 0.293 55.246 55.300 -0.577 0.000 1.647 418 M CB -0.152 32.029 32.600 -0.698 0.000 1.126 418 M HN 0.020 nan 8.290 nan 0.000 0.557 419 R N 0.750 120.980 120.500 -0.451 0.000 2.113 419 R HA -0.162 4.244 4.340 0.111 0.000 0.244 419 R C 1.440 177.603 176.300 -0.229 0.000 1.142 419 R CA 1.563 57.510 56.100 -0.255 0.000 0.953 419 R CB -0.256 29.981 30.300 -0.104 0.000 0.860 419 R HN 0.637 nan 8.270 nan 0.000 0.438 420 N N 0.345 118.908 118.700 -0.228 0.000 2.353 420 N HA -0.025 4.782 4.740 0.111 0.000 0.185 420 N C -0.218 175.216 175.510 -0.127 0.000 1.098 420 N CA -0.153 52.823 53.050 -0.123 0.000 0.872 420 N CB 0.235 38.673 38.487 -0.081 0.000 0.970 420 N HN 0.006 nan 8.380 nan 0.000 0.467 421 L N 2.434 123.490 121.223 -0.278 0.000 2.742 421 L HA -0.040 4.366 4.340 0.111 0.000 0.275 421 L C 0.959 177.849 176.870 0.032 0.000 1.141 421 L CA 0.748 55.468 54.840 -0.201 0.000 0.987 421 L CB 0.100 41.891 42.059 -0.447 0.000 1.319 421 L HN -0.130 nan 8.230 nan 0.000 0.478 422 K N 2.459 122.884 120.400 0.041 0.000 2.335 422 K HA 0.169 4.556 4.320 0.111 0.000 0.195 422 K C 0.153 176.808 176.600 0.091 0.000 1.058 422 K CA 0.307 56.645 56.287 0.085 0.000 0.988 422 K CB 0.373 32.900 32.500 0.045 0.000 0.880 422 K HN 0.681 nan 8.250 nan 0.000 0.513 423 Q N 0.644 120.479 119.800 0.059 0.000 2.309 423 Q HA 0.399 4.805 4.340 0.111 0.000 0.273 423 Q C -1.693 174.330 176.000 0.038 0.000 1.040 423 Q CA -0.448 55.387 55.803 0.052 0.000 0.834 423 Q CB 1.776 30.526 28.738 0.019 0.000 1.345 423 Q HN 0.039 nan 8.270 nan 0.000 0.414 424 I N 2.852 123.465 120.570 0.072 0.000 2.390 424 I HA 0.203 4.439 4.170 0.111 0.000 0.283 424 I C 0.666 176.807 176.117 0.041 0.000 1.016 424 I CA -0.166 61.166 61.300 0.054 0.000 1.151 424 I CB 1.815 39.871 38.000 0.094 0.000 1.293 424 I HN 0.679 nan 8.210 nan 0.000 0.458 425 S N 2.520 118.239 115.700 0.032 0.000 2.383 425 S HA -0.049 4.487 4.470 0.111 0.000 0.227 425 S C 0.752 175.346 174.600 -0.010 0.000 1.026 425 S CA 0.803 59.040 58.200 0.062 0.000 0.981 425 S CB 0.047 63.352 63.200 0.175 0.000 0.818 425 S HN 0.693 nan 8.310 nan 0.000 0.472 426 S N -1.388 114.265 115.700 -0.079 0.000 2.537 426 S HA 0.566 5.102 4.470 0.111 0.000 0.271 426 S C -0.457 174.089 174.600 -0.090 0.000 1.148 426 S CA 0.124 58.200 58.200 -0.206 0.000 0.868 426 S CB 1.109 63.878 63.200 -0.717 0.000 1.115 426 S HN 0.938 nan 8.310 nan 0.000 0.461 427 G N 2.032 110.802 108.800 -0.050 0.000 2.712 427 G HA2 0.119 4.145 3.960 0.111 0.000 0.683 427 G HA3 0.119 4.145 3.960 0.111 0.000 0.683 427 G C -0.291 174.641 174.900 0.054 0.000 1.320 427 G CA -0.170 44.949 45.100 0.031 0.000 0.847 427 G HN 1.939 nan 8.290 nan 0.000 0.553 428 S N -1.550 114.211 115.700 0.101 0.000 2.687 428 S HA 0.785 5.321 4.470 0.111 0.000 0.283 428 S C 0.061 174.683 174.600 0.037 0.000 1.170 428 S CA -0.192 58.078 58.200 0.118 0.000 1.008 428 S CB 2.050 65.445 63.200 0.325 0.000 1.026 428 S HN 1.658 nan 8.310 nan 0.000 0.541 429 V N 1.762 121.654 119.914 -0.037 0.000 2.439 429 V HA 0.630 4.816 4.120 0.111 0.000 0.282 429 V C -0.233 175.806 176.094 -0.092 0.000 1.039 429 V CA -0.540 61.627 62.300 -0.222 0.000 0.913 429 V CB 1.103 32.547 31.823 -0.632 0.000 0.983 429 V HN 0.798 nan 8.190 nan 0.000 0.460 430 V N 7.569 127.417 119.914 -0.109 0.000 2.524 430 V HA 0.641 4.827 4.120 0.111 0.000 0.297 430 V C -0.955 175.084 176.094 -0.091 0.000 1.035 430 V CA -0.215 62.067 62.300 -0.031 0.000 0.867 430 V CB 1.509 33.297 31.823 -0.059 0.000 1.004 430 V HN 0.771 nan 8.190 nan 0.000 0.426 431 I N 7.616 128.146 120.570 -0.068 0.000 2.503 431 I HA 0.544 4.781 4.170 0.111 0.000 0.282 431 I C -0.617 175.494 176.117 -0.011 0.000 1.059 431 I CA -0.274 61.003 61.300 -0.039 0.000 1.081 431 I CB 1.778 39.755 38.000 -0.038 0.000 1.210 431 I HN 0.840 nan 8.210 nan 0.000 0.450 432 Q N 5.144 124.941 119.800 -0.005 0.000 2.377 432 Q HA 0.453 4.860 4.340 0.111 0.000 0.279 432 Q C -0.457 175.561 176.000 0.029 0.000 1.049 432 Q CA -0.819 54.958 55.803 -0.044 0.000 0.825 432 Q CB 1.664 30.365 28.738 -0.061 0.000 1.401 432 Q HN 0.552 nan 8.270 nan 0.000 0.404 433 H N 0.299 119.370 119.070 0.001 0.000 2.820 433 H HA -0.121 4.501 4.556 0.110 0.000 0.295 433 H C -1.005 174.323 175.328 -0.001 0.000 1.187 433 H CA 0.935 56.980 56.048 -0.004 0.000 1.144 433 H CB -1.327 28.430 29.762 -0.009 0.000 1.354 433 H HN 0.702 nan 8.280 nan 0.000 0.395 434 N N 1.747 120.486 118.700 0.064 0.000 2.602 434 N HA 0.041 4.848 4.740 0.111 0.000 0.238 434 N C 1.617 177.121 175.510 -0.011 0.000 1.084 434 N CA -0.205 52.869 53.050 0.039 0.000 0.952 434 N CB 0.600 39.110 38.487 0.038 0.000 1.244 434 N HN 0.547 nan 8.380 nan 0.000 0.512 435 R N 0.492 120.985 120.500 -0.012 0.000 2.200 435 R HA -0.071 4.335 4.340 0.111 0.000 0.234 435 R C -0.383 175.838 176.300 -0.133 0.000 1.127 435 R CA 1.066 57.137 56.100 -0.048 0.000 0.989 435 R CB 0.116 30.402 30.300 -0.024 0.000 0.869 435 R HN 0.232 nan 8.270 nan 0.000 0.459 436 D N 0.434 120.705 120.400 -0.215 0.000 2.449 436 D HA 0.079 4.785 4.640 0.111 0.000 0.210 436 D C 0.006 176.076 176.300 -0.383 0.000 1.094 436 D CA -0.236 53.494 54.000 -0.451 0.000 0.846 436 D CB 0.245 40.487 40.800 -0.930 0.000 1.003 436 D HN 0.044 nan 8.370 nan 0.000 0.504 437 L N 1.570 122.686 121.223 -0.178 0.000 2.410 437 L HA 0.150 4.556 4.340 0.111 0.000 0.273 437 L C -0.182 176.654 176.870 -0.056 0.000 1.144 437 L CA -0.089 54.718 54.840 -0.055 0.000 0.863 437 L CB 0.368 42.444 42.059 0.028 0.000 1.140 437 L HN -0.066 nan 8.230 nan 0.000 0.463 438 c N 3.539 122.109 118.600 -0.049 0.000 2.547 438 c HA 0.496 5.132 4.570 0.111 0.000 0.411 438 c C 0.658 174.706 174.090 -0.070 0.000 1.424 438 c CA -0.049 56.139 56.329 -0.235 0.000 1.848 438 c CB 0.741 42.870 42.510 -0.634 0.000 2.062 438 c HN 0.982 nan 8.230 nan 0.000 0.504 439 Y N -1.899 118.399 120.300 -0.003 0.000 3.035 439 Y HA -0.337 4.280 4.550 0.110 0.000 0.474 439 Y C 1.881 177.753 175.900 -0.047 0.000 1.222 439 Y CA 1.528 59.604 58.100 -0.040 0.000 2.575 439 Y CB -2.149 36.292 38.460 -0.031 0.000 0.874 439 Y HN 0.460 nan 8.280 nan 0.000 0.516 440 V N -1.245 118.782 119.914 0.188 0.000 2.392 440 V HA -0.245 3.941 4.120 0.111 0.000 0.249 440 V C 2.076 178.324 176.094 0.256 0.000 1.059 440 V CA 2.325 64.794 62.300 0.282 0.000 1.051 440 V CB -1.156 30.868 31.823 0.335 0.000 0.658 440 V HN 0.681 nan 8.190 nan 0.000 0.455 441 S N 0.240 116.012 115.700 0.121 0.000 2.461 441 S HA -0.026 4.510 4.470 0.111 0.000 0.228 441 S C 1.636 176.246 174.600 0.017 0.000 1.005 441 S CA 1.006 59.258 58.200 0.086 0.000 0.942 441 S CB -0.647 62.572 63.200 0.030 0.000 0.776 441 S HN 0.604 nan 8.310 nan 0.000 0.514 442 N N 1.011 119.688 118.700 -0.038 0.000 2.353 442 N HA 0.329 5.135 4.740 0.111 0.000 0.185 442 N C -0.107 175.274 175.510 -0.215 0.000 1.098 442 N CA 0.081 53.073 53.050 -0.097 0.000 0.872 442 N CB -0.013 38.429 38.487 -0.075 0.000 0.970 442 N HN 0.489 nan 8.380 nan 0.000 0.467 443 I N 1.528 121.885 120.570 -0.354 0.000 2.452 443 I HA 0.054 4.290 4.170 0.111 0.000 0.287 443 I C 1.048 176.741 176.117 -0.706 0.000 1.079 443 I CA -0.244 60.603 61.300 -0.754 0.000 1.387 443 I CB 0.683 37.843 38.000 -1.401 0.000 1.404 443 I HN -0.221 nan 8.210 nan 0.000 0.522 444 R N 6.394 126.590 120.500 -0.507 0.000 2.429 444 R HA 0.043 4.449 4.340 0.111 0.000 0.302 444 R C 0.161 176.298 176.300 -0.272 0.000 1.268 444 R CA -0.061 55.869 56.100 -0.284 0.000 1.090 444 R CB 0.198 30.390 30.300 -0.181 0.000 1.102 444 R HN 0.658 nan 8.270 nan 0.000 0.522 445 W N 4.385 125.635 121.300 -0.084 0.000 2.388 445 W HA -0.016 4.710 4.660 0.111 0.000 0.294 445 W C -0.782 175.722 176.519 -0.026 0.000 1.212 445 W CA 0.394 57.709 57.345 -0.049 0.000 1.271 445 W CB -0.843 28.601 29.460 -0.027 0.000 1.126 445 W HN 0.573 nan 8.180 nan 0.000 0.535 446 P HA -0.304 nan 4.420 nan 0.000 0.218 446 P C 1.516 178.852 177.300 0.061 0.000 1.152 446 P CA 3.026 66.177 63.100 0.086 0.000 0.857 446 P CB -0.412 31.310 31.700 0.037 0.000 0.787 447 A N -0.808 122.027 122.820 0.025 0.000 1.940 447 A HA -0.193 4.194 4.320 0.111 0.000 0.219 447 A C 2.068 179.681 177.584 0.050 0.000 1.176 447 A CA 1.615 53.656 52.037 0.007 0.000 0.631 447 A CB -1.285 17.685 19.000 -0.050 0.000 0.814 447 A HN 0.078 nan 8.150 nan 0.000 0.446 448 I N -0.456 120.173 120.570 0.100 0.000 2.584 448 I HA -0.028 4.208 4.170 0.111 0.000 0.255 448 I C 1.010 177.217 176.117 0.150 0.000 1.145 448 I CA 0.422 61.821 61.300 0.165 0.000 1.462 448 I CB -1.365 36.816 38.000 0.302 0.000 1.102 448 I HN 0.420 nan 8.210 nan 0.000 0.433 449 Q N 1.174 121.063 119.800 0.147 0.000 2.352 449 Q HA -0.011 4.395 4.340 0.111 0.000 0.260 449 Q C 1.189 177.230 176.000 0.068 0.000 0.976 449 Q CA 0.072 55.938 55.803 0.105 0.000 0.881 449 Q CB 1.495 30.292 28.738 0.097 0.000 1.235 449 Q HN 0.120 nan 8.270 nan 0.000 0.419 450 K N 1.608 122.041 120.400 0.054 0.000 2.062 450 K HA -0.077 4.309 4.320 0.111 0.000 0.205 450 K C -0.096 176.525 176.600 0.036 0.000 1.051 450 K CA 1.095 57.409 56.287 0.046 0.000 0.941 450 K CB 0.527 33.057 32.500 0.051 0.000 0.719 450 K HN 0.501 nan 8.250 nan 0.000 0.440 451 E N -0.134 120.083 120.200 0.028 0.000 2.256 451 E HA 0.143 4.559 4.350 0.111 0.000 0.267 451 E C -2.173 174.435 176.600 0.013 0.000 0.892 451 E CA -2.209 54.203 56.400 0.019 0.000 0.775 451 E CB 1.680 31.390 29.700 0.016 0.000 1.207 451 E HN 0.025 nan 8.360 nan 0.000 0.420 452 P HA -0.051 nan 4.420 nan 0.000 0.233 452 P C 0.964 178.256 177.300 -0.013 0.000 1.167 452 P CA 0.933 64.032 63.100 -0.002 0.000 0.770 452 P CB 0.265 31.963 31.700 -0.004 0.000 0.837 453 E N 0.668 120.861 120.200 -0.011 0.000 2.204 453 E HA -0.139 4.278 4.350 0.111 0.000 0.194 453 E C 1.156 177.741 176.600 -0.026 0.000 0.989 453 E CA 0.560 56.948 56.400 -0.019 0.000 0.824 453 E CB -1.092 28.600 29.700 -0.013 0.000 0.756 453 E HN 0.514 nan 8.360 nan 0.000 0.477 454 Q N 0.200 119.989 119.800 -0.017 0.000 2.361 454 Q HA 0.317 4.724 4.340 0.111 0.000 0.276 454 Q C -0.379 175.597 176.000 -0.040 0.000 1.022 454 Q CA 0.264 56.059 55.803 -0.012 0.000 0.898 454 Q CB 0.796 29.537 28.738 0.005 0.000 1.246 454 Q HN 0.291 nan 8.270 nan 0.000 0.410 455 K N 0.643 121.010 120.400 -0.056 0.000 2.168 455 K HA 0.626 5.012 4.320 0.111 0.000 0.239 455 K C -0.761 175.714 176.600 -0.208 0.000 0.999 455 K CA -0.766 55.397 56.287 -0.207 0.000 0.900 455 K CB 1.593 33.862 32.500 -0.386 0.000 1.111 455 K HN 0.475 nan 8.250 nan 0.000 0.452 456 V N -2.360 117.327 119.914 -0.378 0.000 2.760 456 V HA 0.570 4.756 4.120 0.111 0.000 0.309 456 V C -1.600 174.248 176.094 -0.409 0.000 1.077 456 V CA -0.872 61.264 62.300 -0.273 0.000 0.910 456 V CB 1.512 33.231 31.823 -0.174 0.000 1.008 456 V HN 0.720 nan 8.190 nan 0.000 0.424 457 W N 3.275 124.487 121.300 -0.146 0.000 2.424 457 W HA 0.720 5.445 4.660 0.110 0.000 0.318 457 W C -1.299 175.137 176.519 -0.138 0.000 1.016 457 W CA -0.669 56.608 57.345 -0.113 0.000 1.268 457 W CB 2.371 31.771 29.460 -0.100 0.000 1.297 457 W HN 0.550 nan 8.180 nan 0.000 0.428 458 V N 4.611 124.566 119.914 0.068 0.000 2.380 458 V HA 0.304 4.490 4.120 0.111 0.000 0.286 458 V C -0.677 175.434 176.094 0.028 0.000 1.015 458 V CA -0.593 61.732 62.300 0.040 0.000 0.834 458 V CB 1.186 33.054 31.823 0.075 0.000 1.009 458 V HN 0.466 nan 8.190 nan 0.000 0.428 459 N N 2.656 121.351 118.700 -0.008 0.000 2.329 459 N HA 0.578 5.384 4.740 0.111 0.000 0.282 459 N C -0.232 175.170 175.510 -0.179 0.000 1.198 459 N CA -0.804 52.203 53.050 -0.072 0.000 0.790 459 N CB 1.665 40.115 38.487 -0.062 0.000 1.579 459 N HN 0.453 nan 8.380 nan 0.000 0.475 460 E N -1.103 118.979 120.200 -0.197 0.000 2.971 460 E HA -0.223 4.193 4.350 0.111 0.000 0.278 460 E C -0.818 175.690 176.600 -0.153 0.000 1.009 460 E CA 0.738 56.981 56.400 -0.261 0.000 0.862 460 E CB -1.653 27.627 29.700 -0.700 0.000 1.436 460 E HN 0.595 nan 8.360 nan 0.000 0.434 461 N N 0.548 119.194 118.700 -0.090 0.000 2.413 461 N HA 0.248 5.054 4.740 0.111 0.000 0.266 461 N C 0.765 176.239 175.510 -0.060 0.000 1.238 461 N CA -0.663 52.356 53.050 -0.052 0.000 0.972 461 N CB 0.656 39.131 38.487 -0.019 0.000 1.210 461 N HN 0.088 nan 8.380 nan 0.000 0.547 462 L N 1.441 122.619 121.223 -0.075 0.000 2.667 462 L HA -0.068 4.339 4.340 0.111 0.000 0.278 462 L C 1.150 177.970 176.870 -0.084 0.000 1.217 462 L CA 0.234 55.018 54.840 -0.093 0.000 0.935 462 L CB 0.083 42.060 42.059 -0.137 0.000 1.193 462 L HN 0.421 nan 8.230 nan 0.000 0.493 463 R N 3.697 124.155 120.500 -0.071 0.000 2.583 463 R HA -0.048 4.359 4.340 0.111 0.000 0.274 463 R C 1.224 177.480 176.300 -0.073 0.000 0.998 463 R CA 0.589 56.652 56.100 -0.062 0.000 1.081 463 R CB 0.844 31.114 30.300 -0.050 0.000 0.940 463 R HN 0.855 nan 8.270 nan 0.000 0.413 464 A N 4.190 126.970 122.820 -0.067 0.000 1.948 464 A HA -0.243 4.143 4.320 0.111 0.000 0.220 464 A C 1.321 178.861 177.584 -0.073 0.000 1.177 464 A CA 2.119 54.110 52.037 -0.076 0.000 0.636 464 A CB -0.401 18.563 19.000 -0.059 0.000 0.815 464 A HN 0.921 nan 8.150 nan 0.000 0.449 465 D N -0.150 120.216 120.400 -0.057 0.000 2.144 465 D HA -0.070 4.637 4.640 0.111 0.000 0.200 465 D C 1.690 177.958 176.300 -0.053 0.000 0.978 465 D CA 0.939 54.909 54.000 -0.049 0.000 0.833 465 D CB -0.252 40.525 40.800 -0.038 0.000 0.961 465 D HN 0.466 nan 8.370 nan 0.000 0.470 466 L N -0.065 121.122 121.223 -0.060 0.000 2.313 466 L HA -0.034 4.372 4.340 0.111 0.000 0.214 466 L C 1.878 178.702 176.870 -0.077 0.000 1.119 466 L CA 0.327 55.131 54.840 -0.060 0.000 0.809 466 L CB -0.046 41.978 42.059 -0.059 0.000 0.933 466 L HN 0.176 nan 8.230 nan 0.000 0.449 467 c N -0.481 118.056 118.600 -0.106 0.000 2.457 467 c HA -0.123 4.514 4.570 0.111 0.000 0.278 467 c C 2.715 176.737 174.090 -0.114 0.000 1.309 467 c CA 0.587 56.829 56.329 -0.146 0.000 1.735 467 c CB -0.424 41.946 42.510 -0.233 0.000 1.992 467 c HN 0.545 nan 8.230 nan 0.000 0.493 468 E N 0.973 121.120 120.200 -0.088 0.000 2.072 468 E HA -0.189 4.227 4.350 0.111 0.000 0.191 468 E C 2.034 178.609 176.600 -0.042 0.000 0.985 468 E CA 0.948 57.311 56.400 -0.061 0.000 0.801 468 E CB 0.009 29.678 29.700 -0.051 0.000 0.750 468 E HN 0.413 nan 8.360 nan 0.000 0.452 469 K N 0.602 120.979 120.400 -0.039 0.000 2.147 469 K HA -0.090 4.297 4.320 0.111 0.000 0.205 469 K C 1.735 178.323 176.600 -0.021 0.000 1.049 469 K CA 0.749 57.020 56.287 -0.026 0.000 0.936 469 K CB -0.238 32.248 32.500 -0.025 0.000 0.722 469 K HN 0.134 nan 8.250 nan 0.000 0.446 470 N N -0.112 118.572 118.700 -0.027 0.000 2.396 470 N HA -0.074 4.733 4.740 0.111 0.000 0.180 470 N C 1.084 176.590 175.510 -0.007 0.000 1.028 470 N CA 1.181 54.223 53.050 -0.014 0.000 0.893 470 N CB 0.161 38.638 38.487 -0.017 0.000 0.967 470 N HN 0.410 nan 8.380 nan 0.000 0.440 471 G N -0.220 108.569 108.800 -0.018 0.000 2.143 471 G HA2 -0.280 3.747 3.960 0.111 0.000 0.249 471 G HA3 -0.280 3.747 3.960 0.111 0.000 0.249 471 G C 0.363 175.271 174.900 0.012 0.000 0.981 471 G CA 0.778 45.876 45.100 -0.003 0.000 0.665 471 G HN 0.441 nan 8.290 nan 0.000 0.528 472 T N 0.058 114.601 114.554 -0.018 0.000 4.099 472 T HA 0.581 4.997 4.350 0.111 0.000 0.223 472 T C 0.896 175.514 174.700 -0.136 0.000 0.968 472 T CA 0.172 62.267 62.100 -0.008 0.000 0.966 472 T CB -0.560 68.269 68.868 -0.065 0.000 1.328 472 T HN 1.034 nan 8.240 nan 0.000 0.783 473 I N -2.868 117.722 120.570 0.033 0.000 3.237 473 I HA 0.667 4.903 4.170 0.111 0.000 0.308 473 I C 0.302 176.559 176.117 0.234 0.000 1.093 473 I CA -1.647 59.692 61.300 0.065 0.000 1.001 473 I CB 0.661 38.658 38.000 -0.005 0.000 1.245 473 I HN 0.023 nan 8.210 nan 0.000 0.485 474 c N 1.346 120.050 118.600 0.173 0.000 2.741 474 c HA 0.161 4.798 4.570 0.111 0.000 0.403 474 c C 1.423 175.544 174.090 0.052 0.000 1.282 474 c CA 0.147 56.536 56.329 0.100 0.000 2.053 474 c CB 0.160 42.686 42.510 0.027 0.000 2.731 474 c HN 0.834 nan 8.230 nan 0.000 0.680 475 S N 0.449 116.163 115.700 0.024 0.000 2.598 475 S HA -0.014 4.522 4.470 0.111 0.000 0.256 475 S C 1.010 175.613 174.600 0.005 0.000 1.350 475 S CA -0.018 58.190 58.200 0.013 0.000 0.984 475 S CB 0.302 63.505 63.200 0.005 0.000 0.930 475 S HN 0.792 nan 8.310 nan 0.000 0.577 476 D N 0.332 120.735 120.400 0.004 0.000 2.355 476 D HA 0.061 4.767 4.640 0.111 0.000 0.218 476 D C 1.340 177.644 176.300 0.007 0.000 1.004 476 D CA 0.519 54.520 54.000 0.003 0.000 0.880 476 D CB 0.147 40.949 40.800 0.002 0.000 0.911 476 D HN 0.447 nan 8.370 nan 0.000 0.528 477 Q N -0.470 119.336 119.800 0.010 0.000 2.392 477 Q HA 0.076 4.482 4.340 0.111 0.000 0.203 477 Q C 0.528 176.533 176.000 0.008 0.000 0.917 477 Q CA 0.111 55.927 55.803 0.021 0.000 0.939 477 Q CB 0.364 29.124 28.738 0.036 0.000 1.063 477 Q HN 0.246 nan 8.270 nan 0.000 0.516 478 c N 3.236 121.830 118.600 -0.010 0.000 2.539 478 c HA 0.254 4.890 4.570 0.111 0.000 0.392 478 c C 1.207 175.274 174.090 -0.038 0.000 1.269 478 c CA -1.361 54.949 56.329 -0.032 0.000 2.250 478 c CB -0.011 42.467 42.510 -0.053 0.000 2.584 478 c HN 0.480 nan 8.230 nan 0.000 0.589 479 N N 1.757 120.427 118.700 -0.050 0.000 2.381 479 N HA 0.199 5.006 4.740 0.111 0.000 0.289 479 N C 0.908 176.376 175.510 -0.070 0.000 1.288 479 N CA 0.303 53.321 53.050 -0.053 0.000 0.960 479 N CB -0.066 38.389 38.487 -0.053 0.000 1.116 479 N HN 0.712 nan 8.380 nan 0.000 0.557 480 E N -1.154 119.005 120.200 -0.068 0.000 2.472 480 E HA -0.123 4.293 4.350 0.111 0.000 0.200 480 E C 0.739 177.272 176.600 -0.111 0.000 1.046 480 E CA 1.150 57.503 56.400 -0.078 0.000 0.871 480 E CB -0.891 28.771 29.700 -0.063 0.000 0.806 480 E HN 0.586 nan 8.360 nan 0.000 0.533 481 D N -0.339 119.983 120.400 -0.130 0.000 2.363 481 D HA 0.234 4.941 4.640 0.111 0.000 0.220 481 D C 1.271 177.404 176.300 -0.279 0.000 0.994 481 D CA 1.079 54.967 54.000 -0.186 0.000 0.890 481 D CB 0.059 40.758 40.800 -0.168 0.000 0.906 481 D HN 0.668 nan 8.370 nan 0.000 0.530 482 G N 0.010 108.669 108.800 -0.234 0.000 2.681 482 G HA2 -0.172 3.854 3.960 0.111 0.000 0.220 482 G HA3 -0.172 3.854 3.960 0.111 0.000 0.220 482 G C -0.078 174.619 174.900 -0.338 0.000 1.353 482 G CA -0.463 44.472 45.100 -0.274 0.000 0.872 482 G HN 0.645 nan 8.290 nan 0.000 0.557 483 c N -4.152 114.215 118.600 -0.387 0.000 3.239 483 c HA 0.743 5.379 4.570 0.111 0.000 0.317 483 c C 0.719 174.498 174.090 -0.518 0.000 1.310 483 c CA -0.484 55.594 56.329 -0.418 0.000 1.371 483 c CB 0.568 42.953 42.510 -0.209 0.000 1.714 483 c HN 1.112 nan 8.230 nan 0.000 0.473 484 W N 1.528 122.672 121.300 -0.260 0.000 2.658 484 W HA 0.455 5.181 4.660 0.110 0.000 0.263 484 W C 1.310 177.520 176.519 -0.515 0.000 1.274 484 W CA 1.155 58.338 57.345 -0.270 0.000 1.343 484 W CB 0.099 29.457 29.460 -0.169 0.000 1.106 484 W HN 1.200 nan 8.180 nan 0.000 0.615 485 G N -1.718 106.765 108.800 -0.529 0.000 2.815 485 G HA2 0.470 4.496 3.960 0.111 0.000 0.305 485 G HA3 0.470 4.496 3.960 0.111 0.000 0.305 485 G C 0.086 174.534 174.900 -0.753 0.000 1.277 485 G CA -0.087 44.485 45.100 -0.881 0.000 0.795 485 G HN -0.069 nan 8.290 nan 0.000 0.528 486 A N -0.924 121.717 122.820 -0.298 0.000 1.984 486 A HA 0.531 4.917 4.320 0.111 0.000 0.214 486 A C 1.629 179.201 177.584 -0.019 0.000 1.173 486 A CA 1.519 53.555 52.037 -0.002 0.000 0.673 486 A CB -0.798 18.279 19.000 0.128 0.000 0.830 486 A HN 1.482 nan 8.150 nan 0.000 0.453 487 G N -0.951 107.821 108.800 -0.047 0.000 2.636 487 G HA2 0.307 4.333 3.960 0.111 0.000 0.246 487 G HA3 0.307 4.333 3.960 0.111 0.000 0.246 487 G C 1.057 175.944 174.900 -0.021 0.000 1.216 487 G CA 0.483 45.568 45.100 -0.025 0.000 0.854 487 G HN 0.472 nan 8.290 nan 0.000 0.572 488 T N -1.977 112.573 114.554 -0.008 0.000 3.035 488 T HA -0.113 4.304 4.350 0.111 0.000 0.268 488 T C 1.345 176.048 174.700 0.004 0.000 1.109 488 T CA 1.445 63.546 62.100 0.003 0.000 1.119 488 T CB -0.038 68.839 68.868 0.014 0.000 0.900 488 T HN 0.559 nan 8.240 nan 0.000 0.503 489 D N 0.362 120.759 120.400 -0.006 0.000 2.328 489 D HA -0.009 4.698 4.640 0.111 0.000 0.221 489 D C 1.480 177.788 176.300 0.014 0.000 1.072 489 D CA 0.033 54.029 54.000 -0.007 0.000 0.850 489 D CB -0.177 40.607 40.800 -0.028 0.000 0.922 489 D HN 0.300 nan 8.370 nan 0.000 0.516 490 Q N -0.045 119.766 119.800 0.017 0.000 2.219 490 Q HA 0.165 4.572 4.340 0.111 0.000 0.209 490 Q C 0.075 176.117 176.000 0.071 0.000 0.854 490 Q CA -0.099 55.745 55.803 0.067 0.000 0.960 490 Q CB 0.629 29.360 28.738 -0.012 0.000 1.116 490 Q HN 0.296 nan 8.270 nan 0.000 0.500 491 c N 1.260 119.871 118.600 0.020 0.000 2.593 491 c HA 0.144 4.780 4.570 0.111 0.000 0.409 491 c C 2.213 176.299 174.090 -0.006 0.000 1.304 491 c CA -0.577 55.731 56.329 -0.034 0.000 2.007 491 c CB -0.338 42.157 42.510 -0.026 0.000 2.614 491 c HN 0.356 nan 8.230 nan 0.000 0.585 492 L N 2.475 123.629 121.223 -0.114 0.000 2.017 492 L HA -0.040 4.367 4.340 0.111 0.000 0.208 492 L C 0.959 177.818 176.870 -0.018 0.000 1.073 492 L CA 1.922 56.721 54.840 -0.069 0.000 0.745 492 L CB -0.316 41.601 42.059 -0.236 0.000 0.894 492 L HN 0.689 nan 8.230 nan 0.000 0.432 493 N N -2.578 116.093 118.700 -0.049 0.000 2.260 493 N HA 0.245 5.051 4.740 0.111 0.000 0.293 493 N C -1.282 174.211 175.510 -0.027 0.000 1.058 493 N CA -0.565 52.468 53.050 -0.029 0.000 0.824 493 N CB 1.697 40.160 38.487 -0.039 0.000 1.551 493 N HN -0.144 nan 8.380 nan 0.000 0.475 494 c N 1.416 120.010 118.600 -0.011 0.000 2.637 494 c HA 0.130 4.766 4.570 0.111 0.000 0.418 494 c C 2.277 176.354 174.090 -0.023 0.000 1.319 494 c CA -0.279 56.049 56.329 -0.003 0.000 1.949 494 c CB 0.062 42.586 42.510 0.023 0.000 2.639 494 c HN 0.770 nan 8.230 nan 0.000 0.594 495 K N 2.342 122.733 120.400 -0.015 0.000 2.097 495 K HA -0.128 4.259 4.320 0.111 0.000 0.206 495 K C 1.359 177.932 176.600 -0.046 0.000 1.049 495 K CA 1.996 58.268 56.287 -0.025 0.000 0.933 495 K CB 0.070 32.566 32.500 -0.007 0.000 0.717 495 K HN 0.919 nan 8.250 nan 0.000 0.442 496 N N -2.210 116.469 118.700 -0.035 0.000 3.379 496 N HA 0.065 4.871 4.740 0.111 0.000 0.197 496 N C -0.261 175.097 175.510 -0.253 0.000 1.350 496 N CA -0.504 52.470 53.050 -0.126 0.000 1.140 496 N CB 0.249 38.763 38.487 0.045 0.000 1.164 496 N HN -0.163 nan 8.380 nan 0.000 0.627 497 F N 1.065 121.044 119.950 0.048 0.000 2.450 497 F HA 0.402 4.995 4.527 0.111 0.000 0.332 497 F C 0.063 175.909 175.800 0.076 0.000 1.093 497 F CA -0.774 57.263 58.000 0.061 0.000 1.003 497 F CB 1.679 40.716 39.000 0.061 0.000 1.151 497 F HN 0.206 nan 8.300 nan 0.000 0.474 498 N N 3.262 122.123 118.700 0.268 0.000 2.443 498 N HA 0.338 5.144 4.740 0.111 0.000 0.269 498 N C -1.909 173.747 175.510 0.243 0.000 0.985 498 N CA -0.371 52.792 53.050 0.190 0.000 0.921 498 N CB 1.034 39.582 38.487 0.102 0.000 1.195 498 N HN 0.595 nan 8.380 nan 0.000 0.492 499 F N 5.189 125.168 119.950 0.048 0.000 2.500 499 F HA 0.305 4.899 4.527 0.111 0.000 0.349 499 F C -0.000 175.796 175.800 -0.007 0.000 1.127 499 F CA -0.593 57.411 58.000 0.007 0.000 0.998 499 F CB 0.474 39.475 39.000 0.003 0.000 1.237 499 F HN 0.573 nan 8.300 nan 0.000 0.439 500 N N 4.674 123.102 118.700 -0.454 0.000 2.708 500 N HA -0.186 4.620 4.740 0.111 0.000 0.255 500 N C 0.762 176.098 175.510 -0.290 0.000 1.046 500 N CA 1.310 54.065 53.050 -0.492 0.000 0.715 500 N CB -1.045 36.925 38.487 -0.862 0.000 0.895 500 N HN 1.522 nan 8.380 nan 0.000 0.545 501 G N -1.208 107.502 108.800 -0.150 0.000 2.180 501 G HA2 -0.305 3.721 3.960 0.111 0.000 0.263 501 G HA3 -0.305 3.721 3.960 0.111 0.000 0.263 501 G C 0.214 175.081 174.900 -0.056 0.000 0.989 501 G CA 0.979 46.030 45.100 -0.082 0.000 0.692 501 G HN 0.807 nan 8.290 nan 0.000 0.526 502 T N -0.038 114.482 114.554 -0.057 0.000 2.829 502 T HA 0.496 4.913 4.350 0.111 0.000 0.280 502 T C 0.182 174.928 174.700 0.077 0.000 0.999 502 T CA -0.298 61.804 62.100 0.004 0.000 0.983 502 T CB 1.953 70.823 68.868 0.003 0.000 0.968 502 T HN 0.320 nan 8.240 nan 0.000 0.446 503 c N 4.236 122.881 118.600 0.074 0.000 2.325 503 c HA 0.626 5.262 4.570 0.111 0.000 0.347 503 c C 0.411 174.575 174.090 0.122 0.000 1.263 503 c CA -0.821 55.567 56.329 0.098 0.000 1.806 503 c CB -1.704 40.842 42.510 0.059 0.000 2.405 503 c HN 0.717 nan 8.230 nan 0.000 0.537 504 I N 1.909 122.587 120.570 0.180 0.000 2.957 504 I HA 0.469 4.705 4.170 0.111 0.000 0.310 504 I C 0.981 177.235 176.117 0.229 0.000 1.063 504 I CA -0.491 60.915 61.300 0.177 0.000 1.033 504 I CB 1.798 39.909 38.000 0.186 0.000 1.230 504 I HN 0.656 nan 8.210 nan 0.000 0.447 505 A N 1.601 124.542 122.820 0.203 0.000 1.984 505 A HA 0.082 4.468 4.320 0.111 0.000 0.214 505 A C 0.240 177.981 177.584 0.261 0.000 1.173 505 A CA 1.195 53.383 52.037 0.252 0.000 0.673 505 A CB -0.076 19.040 19.000 0.194 0.000 0.830 505 A HN 0.766 nan 8.150 nan 0.000 0.453 506 D N -2.908 117.572 120.400 0.134 0.000 2.931 506 D HA 0.256 4.963 4.640 0.111 0.000 0.215 506 D C 0.349 176.501 176.300 -0.246 0.000 1.297 506 D CA -0.357 53.530 54.000 -0.189 0.000 0.892 506 D CB 0.655 41.371 40.800 -0.139 0.000 1.642 506 D HN -0.002 nan 8.370 nan 0.000 0.560 507 c N 2.394 120.693 118.600 -0.501 0.000 2.422 507 c HA 0.185 4.821 4.570 0.111 0.000 0.286 507 c C 2.510 176.417 174.090 -0.305 0.000 1.412 507 c CA 0.663 56.761 56.329 -0.386 0.000 1.786 507 c CB -1.184 41.080 42.510 -0.410 0.000 1.835 507 c HN 0.758 nan 8.230 nan 0.000 0.533 508 G N -0.694 107.904 108.800 -0.336 0.000 2.470 508 G HA2 -0.174 3.852 3.960 0.111 0.000 0.220 508 G HA3 -0.174 3.852 3.960 0.111 0.000 0.220 508 G C 1.158 175.881 174.900 -0.295 0.000 1.121 508 G CA 0.582 45.489 45.100 -0.322 0.000 0.766 508 G HN 0.529 nan 8.290 nan 0.000 0.553 509 Y N 0.551 120.768 120.300 -0.139 0.000 2.220 509 Y HA 0.032 4.648 4.550 0.110 0.000 0.291 509 Y C 3.056 178.889 175.900 -0.112 0.000 1.129 509 Y CA 0.878 58.917 58.100 -0.102 0.000 1.161 509 Y CB -0.562 37.852 38.460 -0.077 0.000 0.997 509 Y HN 0.197 nan 8.280 nan 0.000 0.522 510 I N -1.222 119.328 120.570 -0.034 0.000 3.550 510 I HA -0.015 4.221 4.170 0.111 0.000 0.295 510 I C 1.778 177.822 176.117 -0.121 0.000 1.291 510 I CA 1.127 62.352 61.300 -0.125 0.000 1.298 510 I CB -1.604 36.149 38.000 -0.411 0.000 1.026 510 I HN 0.369 nan 8.210 nan 0.000 0.491 511 S N 0.338 115.983 115.700 -0.092 0.000 1.988 511 S HA -0.414 4.122 4.470 0.111 0.000 0.231 511 S C 1.395 175.957 174.600 -0.063 0.000 0.994 511 S CA 2.194 60.356 58.200 -0.063 0.000 1.876 511 S CB -1.413 61.773 63.200 -0.023 0.000 2.008 511 S HN 0.840 nan 8.310 nan 0.000 0.530 512 N N 2.889 121.553 118.700 -0.060 0.000 2.571 512 N HA 0.452 5.259 4.740 0.111 0.000 0.189 512 N C 0.127 175.601 175.510 -0.061 0.000 1.154 512 N CA 0.913 53.953 53.050 -0.018 0.000 0.907 512 N CB -0.172 38.332 38.487 0.029 0.000 0.977 512 N HN 0.811 nan 8.380 nan 0.000 0.449 513 A N 0.713 123.396 122.820 -0.229 0.000 2.301 513 A HA 0.471 4.857 4.320 0.111 0.000 0.298 513 A C -0.610 176.894 177.584 -0.134 0.000 1.185 513 A CA -0.625 51.200 52.037 -0.353 0.000 0.830 513 A CB -0.115 18.452 19.000 -0.721 0.000 1.112 513 A HN 0.322 nan 8.150 nan 0.000 0.508 514 Y N 0.404 120.655 120.300 -0.081 0.000 2.487 514 Y HA 0.626 5.242 4.550 0.110 0.000 0.337 514 Y C 0.078 175.987 175.900 0.016 0.000 1.076 514 Y CA -1.440 56.643 58.100 -0.029 0.000 1.115 514 Y CB 1.352 39.828 38.460 0.027 0.000 1.235 514 Y HN 0.567 nan 8.280 nan 0.000 0.468 515 K N 3.965 124.440 120.400 0.125 0.000 2.171 515 K HA 0.090 4.477 4.320 0.111 0.000 0.274 515 K C -0.048 176.713 176.600 0.268 0.000 1.110 515 K CA -0.177 56.167 56.287 0.096 0.000 0.952 515 K CB -0.277 32.248 32.500 0.043 0.000 1.309 515 K HN 0.906 nan 8.250 nan 0.000 0.414 516 F N 2.701 122.691 119.950 0.066 0.000 2.259 516 F HA -0.033 4.560 4.527 0.110 0.000 0.298 516 F C 0.556 176.453 175.800 0.162 0.000 1.088 516 F CA 1.072 59.190 58.000 0.197 0.000 1.358 516 F CB 0.411 39.461 39.000 0.082 0.000 1.040 516 F HN 0.537 nan 8.300 nan 0.000 0.505 517 D N -2.275 118.239 120.400 0.189 0.000 2.677 517 D HA 0.109 4.816 4.640 0.111 0.000 0.298 517 D C 0.093 176.504 176.300 0.185 0.000 1.250 517 D CA -0.547 53.509 54.000 0.093 0.000 0.888 517 D CB 0.453 41.360 40.800 0.178 0.000 1.397 517 D HN -0.142 nan 8.370 nan 0.000 0.461 518 N N -0.109 118.633 118.700 0.070 0.000 2.381 518 N HA -0.094 4.712 4.740 0.111 0.000 0.182 518 N C 0.636 175.951 175.510 -0.326 0.000 1.025 518 N CA 0.774 53.812 53.050 -0.020 0.000 0.888 518 N CB 0.270 38.722 38.487 -0.058 0.000 0.965 518 N HN 0.360 nan 8.380 nan 0.000 0.438 519 R N -0.889 119.511 120.500 -0.166 0.000 2.616 519 R HA 0.268 4.675 4.340 0.111 0.000 0.427 519 R C -0.813 175.517 176.300 0.051 0.000 1.030 519 R CA -0.473 55.481 56.100 -0.244 0.000 1.133 519 R CB 0.233 30.437 30.300 -0.159 0.000 1.444 519 R HN -0.158 nan 8.270 nan 0.000 0.578 520 T N 0.402 115.116 114.554 0.267 0.000 2.933 520 T HA 0.499 4.915 4.350 0.111 0.000 0.305 520 T C -0.956 173.949 174.700 0.342 0.000 1.092 520 T CA -0.556 61.729 62.100 0.307 0.000 1.008 520 T CB 1.868 70.919 68.868 0.304 0.000 1.102 520 T HN 0.236 nan 8.240 nan 0.000 0.469 521 c N 2.191 120.925 118.600 0.222 0.000 2.626 521 c HA 0.771 5.407 4.570 0.111 0.000 0.310 521 c C -0.185 173.912 174.090 0.012 0.000 1.191 521 c CA -1.215 55.118 56.329 0.007 0.000 1.517 521 c CB 1.117 43.565 42.510 -0.103 0.000 2.102 521 c HN 0.883 nan 8.230 nan 0.000 0.479 522 K N 1.139 121.314 120.400 -0.375 0.000 2.328 522 K HA 0.808 5.194 4.320 0.111 0.000 0.246 522 K C -0.010 176.541 176.600 -0.081 0.000 0.955 522 K CA -0.459 55.707 56.287 -0.202 0.000 0.817 522 K CB 1.620 33.914 32.500 -0.344 0.000 1.208 522 K HN 0.765 nan 8.250 nan 0.000 0.432 523 I N 1.146 121.893 120.570 0.296 0.000 2.692 523 I HA 0.038 4.274 4.170 0.111 0.000 0.284 523 I C 0.703 176.990 176.117 0.284 0.000 1.159 523 I CA -0.563 60.924 61.300 0.313 0.000 1.423 523 I CB -0.343 37.854 38.000 0.328 0.000 1.380 523 I HN 0.739 nan 8.210 nan 0.000 0.580 524 c N 4.705 123.457 118.600 0.253 0.000 2.700 524 c HA 0.231 4.867 4.570 0.111 0.000 0.397 524 c C 1.167 175.380 174.090 0.205 0.000 1.301 524 c CA -0.286 56.204 56.329 0.268 0.000 2.219 524 c CB -0.451 42.167 42.510 0.180 0.000 2.699 524 c HN 0.958 nan 8.230 nan 0.000 0.669 525 H N 3.222 122.353 119.070 0.102 0.000 3.001 525 H HA 0.007 4.629 4.556 0.110 0.000 0.334 525 H C -1.291 174.069 175.328 0.052 0.000 1.034 525 H CA -0.297 55.790 56.048 0.064 0.000 1.420 525 H CB 0.756 30.538 29.762 0.033 0.000 1.405 525 H HN 0.450 nan 8.280 nan 0.000 0.593 526 P HA -0.237 nan 4.420 nan 0.000 0.219 526 P C 1.288 178.552 177.300 -0.059 0.000 1.149 526 P CA 2.135 65.106 63.100 -0.214 0.000 0.835 526 P CB 0.029 31.534 31.700 -0.324 0.000 0.778 527 E N -0.390 119.851 120.200 0.068 0.000 2.012 527 E HA -0.174 4.242 4.350 0.111 0.000 0.197 527 E C 1.510 178.159 176.600 0.082 0.000 1.007 527 E CA 1.702 58.189 56.400 0.145 0.000 0.816 527 E CB -1.308 28.555 29.700 0.270 0.000 0.762 527 E HN 0.530 nan 8.360 nan 0.000 0.451 528 c N -4.319 114.333 118.600 0.086 0.000 2.967 528 c HA 0.950 5.587 4.570 0.111 0.000 0.372 528 c C 2.017 176.135 174.090 0.047 0.000 1.455 528 c CA 0.261 56.622 56.329 0.054 0.000 1.638 528 c CB 1.211 43.747 42.510 0.044 0.000 2.096 528 c HN 0.801 nan 8.230 nan 0.000 0.466 529 R N 0.148 120.668 120.500 0.032 0.000 2.056 529 R HA 0.516 4.922 4.340 0.111 0.000 0.220 529 R C 1.265 177.582 176.300 0.028 0.000 1.187 529 R CA 1.975 58.090 56.100 0.026 0.000 0.932 529 R CB -1.708 28.601 30.300 0.015 0.000 0.821 529 R HN 1.607 nan 8.270 nan 0.000 0.449 530 T N -0.299 114.266 114.554 0.019 0.000 2.824 530 T HA 0.557 4.973 4.350 0.111 0.000 0.280 530 T C -0.336 174.376 174.700 0.020 0.000 0.995 530 T CA -0.370 61.739 62.100 0.017 0.000 1.009 530 T CB 0.668 69.534 68.868 -0.003 0.000 0.955 530 T HN 0.676 nan 8.240 nan 0.000 0.452 531 c N 2.520 121.141 118.600 0.035 0.000 2.561 531 c HA 0.536 5.172 4.570 0.111 0.000 0.319 531 c C 1.571 175.660 174.090 -0.002 0.000 1.198 531 c CA -1.004 55.328 56.329 0.005 0.000 1.665 531 c CB 1.348 43.847 42.510 -0.018 0.000 2.258 531 c HN 0.987 nan 8.230 nan 0.000 0.493 532 N N 0.225 118.902 118.700 -0.038 0.000 2.467 532 N HA 0.193 5.000 4.740 0.111 0.000 0.184 532 N C 0.606 176.069 175.510 -0.077 0.000 1.106 532 N CA 0.849 53.878 53.050 -0.035 0.000 0.892 532 N CB 0.359 38.824 38.487 -0.036 0.000 0.969 532 N HN 1.022 nan 8.380 nan 0.000 0.454 533 G N -1.657 107.021 108.800 -0.204 0.000 2.664 533 G HA2 0.594 4.620 3.960 0.111 0.000 0.303 533 G HA3 0.594 4.620 3.960 0.111 0.000 0.303 533 G C -1.798 172.576 174.900 -0.877 0.000 1.243 533 G CA -0.042 44.810 45.100 -0.414 0.000 0.826 533 G HN 0.118 nan 8.290 nan 0.000 0.498 534 A N -0.223 122.188 122.820 -0.680 0.000 2.654 534 A HA 0.853 5.239 4.320 0.111 0.000 0.345 534 A C 0.345 177.819 177.584 -0.183 0.000 1.368 534 A CA 0.427 52.140 52.037 -0.540 0.000 0.895 534 A CB -0.047 18.853 19.000 -0.166 0.000 1.143 534 A HN 2.167 nan 8.150 nan 0.000 0.490 535 G N -0.833 107.876 108.800 -0.152 0.000 2.349 535 G HA2 0.585 4.612 3.960 0.111 0.000 0.294 535 G HA3 0.585 4.612 3.960 0.111 0.000 0.294 535 G C 0.457 175.215 174.900 -0.237 0.000 1.380 535 G CA 0.055 45.064 45.100 -0.152 0.000 0.811 535 G HN 1.034 nan 8.290 nan 0.000 0.519 536 A N -0.290 122.250 122.820 -0.466 0.000 1.841 536 A HA 0.119 4.506 4.320 0.111 0.000 0.214 536 A C 1.769 179.232 177.584 -0.201 0.000 1.195 536 A CA 2.571 54.231 52.037 -0.629 0.000 0.611 536 A CB -0.607 18.003 19.000 -0.651 0.000 0.835 536 A HN 0.559 nan 8.150 nan 0.000 0.443 537 D N -0.858 119.453 120.400 -0.148 0.000 2.277 537 D HA 0.126 4.832 4.640 0.111 0.000 0.208 537 D C 1.211 177.474 176.300 -0.062 0.000 0.962 537 D CA 1.097 55.051 54.000 -0.077 0.000 0.865 537 D CB -0.712 40.050 40.800 -0.064 0.000 0.939 537 D HN 0.669 nan 8.370 nan 0.000 0.510 538 H N -0.147 118.873 119.070 -0.082 0.000 3.253 538 H HA 0.447 5.069 4.556 0.111 0.000 0.250 538 H C 0.353 175.650 175.328 -0.053 0.000 1.051 538 H CA -0.318 55.684 56.048 -0.076 0.000 1.458 538 H CB -0.869 28.825 29.762 -0.113 0.000 1.549 538 H HN 0.126 nan 8.280 nan 0.000 0.506 539 c N 0.000 118.579 118.600 -0.034 0.000 2.653 539 c HA 0.000 4.636 4.570 0.111 0.000 0.325 539 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 539 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 539 c HN 0.000 nan 8.230 nan 0.000 0.568