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 3f3p_1_B DATA FIRST_RESID 2 DATA SEQUENCE QPFDSGHDDL VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW DATA SEQUENCE RAHDSSIVAI DWASPEYGRI IASASYDKTV KLWEEDPDQE ECSGRRWNKL DATA SEQUENCE CTLNDSKGSL YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT DATA SEQUENCE SEXKVLSIPX XXXXQSDFCL SWCPSRFSPE KLAVSALEQA IIYQRGKDGK DATA SEQUENCE LHVAAKLPGH KSLIRSISWA PSIGRWYQLI ATGCKDGRIR IFKITEKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSN LQVELLSEHD DATA SEQUENCE DHNGEVWSVS WNLTGTILSS AGDDGKVRLW KATYSNEFKC XSVITAQQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.072 176.000 0.119 0.000 1.003 2 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 2 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 3 P HA 0.344 nan 4.420 nan 0.000 0.271 3 P C -1.168 176.173 177.300 0.068 0.000 1.218 3 P CA -0.210 62.882 63.100 -0.013 0.000 0.780 3 P CB 0.259 31.910 31.700 -0.083 0.000 0.901 4 F N -1.527 118.392 119.950 -0.051 0.000 2.598 4 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 4 F C -0.420 175.338 175.800 -0.070 0.000 1.057 4 F CA -1.359 56.620 58.000 -0.035 0.000 0.957 4 F CB 1.161 40.157 39.000 -0.007 0.000 1.278 4 F HN 0.126 nan 8.300 nan 0.000 0.484 5 D N 1.268 121.786 120.400 0.196 0.000 2.295 5 D HA 0.100 4.739 4.640 -0.000 0.000 0.248 5 D C 1.081 177.500 176.300 0.199 0.000 1.154 5 D CA 0.360 54.411 54.000 0.084 0.000 0.857 5 D CB 1.863 42.722 40.800 0.099 0.000 1.117 5 D HN 0.790 nan 8.370 nan 0.000 0.468 6 S N 2.829 118.551 115.700 0.038 0.000 2.382 6 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 6 S C 1.624 176.395 174.600 0.286 0.000 1.027 6 S CA 1.131 59.462 58.200 0.218 0.000 0.991 6 S CB -0.153 63.146 63.200 0.166 0.000 0.823 6 S HN 0.841 nan 8.310 nan 0.000 0.469 7 G N 0.462 109.328 108.800 0.111 0.000 2.157 7 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.239 7 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.239 7 G C -0.038 174.779 174.900 -0.139 0.000 0.982 7 G CA 0.165 45.262 45.100 -0.004 0.000 0.650 7 G HN 0.678 nan 8.290 nan 0.000 0.527 8 H N 0.471 119.510 119.070 -0.052 0.000 2.511 8 H HA 0.269 4.824 4.556 -0.000 0.000 0.346 8 H C 0.755 176.012 175.328 -0.119 0.000 1.128 8 H CA 0.312 56.293 56.048 -0.112 0.000 1.342 8 H CB 1.359 31.052 29.762 -0.116 0.000 1.470 8 H HN 0.148 nan 8.280 nan 0.000 0.546 9 D N 0.538 120.930 120.400 -0.013 0.000 2.201 9 D HA -0.076 4.564 4.640 -0.000 0.000 0.209 9 D C 0.849 177.124 176.300 -0.041 0.000 0.961 9 D CA 0.883 54.855 54.000 -0.045 0.000 0.861 9 D CB 0.633 41.389 40.800 -0.072 0.000 0.997 9 D HN 0.554 nan 8.370 nan 0.000 0.486 10 D N 0.072 120.448 120.400 -0.041 0.000 2.481 10 D HA 0.220 4.859 4.640 -0.000 0.000 0.283 10 D C -0.068 176.142 176.300 -0.151 0.000 1.192 10 D CA -0.472 53.480 54.000 -0.080 0.000 1.100 10 D CB 0.980 41.741 40.800 -0.066 0.000 1.166 10 D HN -0.097 nan 8.370 nan 0.000 0.584 11 L N -0.432 120.648 121.223 -0.238 0.000 2.307 11 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 11 L C -0.239 176.265 176.870 -0.610 0.000 1.051 11 L CA -0.962 53.654 54.840 -0.373 0.000 0.804 11 L CB 1.443 43.285 42.059 -0.362 0.000 1.197 11 L HN -0.113 nan 8.230 nan 0.000 0.431 12 V N 3.990 123.577 119.914 -0.545 0.000 2.479 12 V HA 0.079 4.198 4.120 -0.000 0.000 0.281 12 V C 0.956 176.715 176.094 -0.558 0.000 1.031 12 V CA 0.056 62.007 62.300 -0.582 0.000 1.038 12 V CB 0.064 31.625 31.823 -0.437 0.000 0.981 12 V HN 0.791 nan 8.190 nan 0.000 0.478 13 H N 2.028 120.922 119.070 -0.293 0.000 2.361 13 H HA 0.225 4.781 4.556 -0.001 0.000 0.308 13 H C 0.173 175.394 175.328 -0.179 0.000 1.053 13 H CA 0.656 56.566 56.048 -0.231 0.000 1.377 13 H CB 0.657 30.269 29.762 -0.250 0.000 1.434 13 H HN 0.625 nan 8.280 nan 0.000 0.548 14 D N -0.397 119.970 120.400 -0.054 0.000 2.547 14 D HA 0.421 5.060 4.640 -0.000 0.000 0.231 14 D C -1.169 175.074 176.300 -0.094 0.000 1.099 14 D CA -0.583 53.383 54.000 -0.056 0.000 0.901 14 D CB 2.892 43.678 40.800 -0.024 0.000 1.478 14 D HN -0.211 nan 8.370 nan 0.000 0.471 15 V N 1.921 121.786 119.914 -0.082 0.000 2.668 15 V HA 0.555 4.674 4.120 -0.000 0.000 0.304 15 V C -0.644 175.405 176.094 -0.076 0.000 1.071 15 V CA -0.693 61.538 62.300 -0.115 0.000 0.894 15 V CB 1.843 33.541 31.823 -0.208 0.000 1.008 15 V HN 0.432 nan 8.190 nan 0.000 0.425 16 V N 4.427 124.348 119.914 0.012 0.000 2.789 16 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 16 V C -1.220 175.054 176.094 0.300 0.000 1.073 16 V CA -0.868 61.534 62.300 0.171 0.000 0.921 16 V CB 2.449 34.462 31.823 0.316 0.000 1.009 16 V HN 0.719 nan 8.190 nan 0.000 0.426 17 Y N 2.772 123.271 120.300 0.331 0.000 2.320 17 Y HA 0.383 4.933 4.550 -0.000 0.000 0.324 17 Y C 0.752 176.589 175.900 -0.106 0.000 1.190 17 Y CA -0.827 57.390 58.100 0.195 0.000 1.215 17 Y CB 0.851 39.392 38.460 0.136 0.000 1.221 17 Y HN 0.870 nan 8.280 nan 0.000 0.486 18 D N 0.705 120.909 120.400 -0.327 0.000 2.376 18 D HA -0.093 4.547 4.640 -0.000 0.000 0.268 18 D C 1.107 177.326 176.300 -0.135 0.000 1.252 18 D CA -0.110 53.359 54.000 -0.885 0.000 1.041 18 D CB -0.107 40.007 40.800 -1.144 0.000 1.109 18 D HN 0.443 nan 8.370 nan 0.000 0.552 19 F N -0.555 119.278 119.950 -0.196 0.000 2.102 19 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 19 F C 1.613 177.244 175.800 -0.280 0.000 1.105 19 F CA 1.215 59.068 58.000 -0.244 0.000 1.239 19 F CB -0.297 38.430 39.000 -0.456 0.000 0.991 19 F HN 0.249 nan 8.300 nan 0.000 0.474 20 Y N 0.039 120.353 120.300 0.024 0.000 2.490 20 Y HA 0.318 4.868 4.550 -0.000 0.000 0.281 20 Y C 1.921 177.786 175.900 -0.058 0.000 1.174 20 Y CA 0.136 58.209 58.100 -0.045 0.000 1.295 20 Y CB -0.573 37.939 38.460 0.086 0.000 1.062 20 Y HN 0.188 nan 8.280 nan 0.000 0.522 21 G N 0.470 109.320 108.800 0.083 0.000 2.153 21 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 21 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 21 G C 1.327 176.383 174.900 0.261 0.000 0.994 21 G CA 0.357 45.463 45.100 0.011 0.000 0.698 21 G HN 0.340 nan 8.290 nan 0.000 0.521 22 R N -0.304 120.403 120.500 0.345 0.000 2.312 22 R HA 0.180 4.520 4.340 -0.000 0.000 0.205 22 R C 0.458 177.008 176.300 0.416 0.000 0.904 22 R CA 0.326 56.604 56.100 0.297 0.000 1.052 22 R CB 0.282 30.737 30.300 0.258 0.000 1.014 22 R HN 0.669 nan 8.270 nan 0.000 0.503 23 H N -0.759 118.593 119.070 0.470 0.000 2.865 23 H HA 0.467 5.023 4.556 -0.001 0.000 0.372 23 H C -0.961 174.743 175.328 0.627 0.000 1.173 23 H CA -0.904 55.486 56.048 0.570 0.000 1.147 23 H CB 2.850 32.778 29.762 0.276 0.000 1.805 23 H HN -0.287 nan 8.280 nan 0.000 0.553 24 V N 0.850 121.223 119.914 0.764 0.000 2.808 24 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 24 V C -0.474 175.998 176.094 0.629 0.000 1.099 24 V CA -0.898 61.704 62.300 0.503 0.000 0.920 24 V CB 1.712 33.502 31.823 -0.056 0.000 1.014 24 V HN 0.899 nan 8.190 nan 0.000 0.425 25 A N 2.555 125.695 122.820 0.534 0.000 2.317 25 A HA 0.908 5.228 4.320 -0.000 0.000 0.327 25 A C -0.124 177.498 177.584 0.064 0.000 1.178 25 A CA -0.441 51.695 52.037 0.164 0.000 0.817 25 A CB 1.193 20.056 19.000 -0.228 0.000 1.189 25 A HN 0.780 nan 8.150 nan 0.000 0.489 26 T N 1.222 115.791 114.554 0.025 0.000 2.893 26 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 26 T C -0.574 174.083 174.700 -0.071 0.000 1.027 26 T CA -0.306 61.807 62.100 0.022 0.000 0.988 26 T CB 0.902 69.912 68.868 0.236 0.000 1.043 26 T HN 1.282 nan 8.240 nan 0.000 0.461 27 C N 0.886 120.083 119.300 -0.173 0.000 2.609 27 C HA 0.961 5.420 4.460 -0.000 0.000 0.313 27 C C 0.040 174.819 174.990 -0.352 0.000 1.175 27 C CA -0.862 58.027 59.018 -0.216 0.000 1.434 27 C CB 0.771 28.403 27.740 -0.179 0.000 2.005 27 C HN 0.835 nan 8.230 nan 0.000 0.471 28 S N 1.212 116.694 115.700 -0.363 0.000 2.745 28 S HA 0.622 5.091 4.470 -0.000 0.000 0.306 28 S C 0.813 175.342 174.600 -0.119 0.000 1.137 28 S CA -0.207 57.748 58.200 -0.408 0.000 0.900 28 S CB 1.886 64.680 63.200 -0.676 0.000 1.176 28 S HN 0.876 nan 8.310 nan 0.000 0.520 29 S N 1.385 117.010 115.700 -0.126 0.000 2.561 29 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 29 S C 1.031 175.635 174.600 0.007 0.000 0.977 29 S CA 0.737 58.932 58.200 -0.008 0.000 0.926 29 S CB -0.402 62.808 63.200 0.016 0.000 0.769 29 S HN 0.805 nan 8.310 nan 0.000 0.533 30 D N 1.587 122.001 120.400 0.022 0.000 2.358 30 D HA -0.130 4.510 4.640 -0.000 0.000 0.241 30 D C 0.142 176.574 176.300 0.220 0.000 1.094 30 D CA 0.172 54.227 54.000 0.093 0.000 0.907 30 D CB -0.672 40.172 40.800 0.073 0.000 0.893 30 D HN 0.421 nan 8.370 nan 0.000 0.528 31 Q N -1.056 118.811 119.800 0.111 0.000 2.481 31 Q HA -0.242 4.097 4.340 -0.000 0.000 0.272 31 Q C -0.832 175.113 176.000 -0.091 0.000 1.157 31 Q CA 0.926 56.755 55.803 0.043 0.000 0.935 31 Q CB -2.569 26.191 28.738 0.036 0.000 1.338 31 Q HN 0.594 nan 8.270 nan 0.000 0.494 32 H N -0.673 118.323 119.070 -0.124 0.000 2.622 32 H HA 0.685 5.241 4.556 -0.001 0.000 0.363 32 H C -0.271 174.826 175.328 -0.385 0.000 1.151 32 H CA -0.639 55.238 56.048 -0.285 0.000 1.184 32 H CB 1.259 30.884 29.762 -0.228 0.000 1.643 32 H HN 0.102 nan 8.280 nan 0.000 0.531 33 I N 2.280 122.353 120.570 -0.827 0.000 2.474 33 I HA 0.359 4.528 4.170 -0.000 0.000 0.294 33 I C -0.552 174.962 176.117 -1.005 0.000 1.005 33 I CA -0.658 60.049 61.300 -0.988 0.000 1.113 33 I CB 1.510 38.548 38.000 -1.604 0.000 1.289 33 I HN 0.331 nan 8.210 nan 0.000 0.436 34 K N 4.701 124.800 120.400 -0.502 0.000 2.375 34 K HA 0.772 5.092 4.320 -0.000 0.000 0.249 34 K C -1.502 174.974 176.600 -0.206 0.000 0.942 34 K CA -0.807 55.264 56.287 -0.360 0.000 0.806 34 K CB 3.163 35.535 32.500 -0.215 0.000 1.227 34 K HN 0.221 nan 8.250 nan 0.000 0.430 35 V N 3.319 123.119 119.914 -0.189 0.000 2.525 35 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 35 V C -1.234 174.882 176.094 0.036 0.000 1.034 35 V CA -0.811 61.542 62.300 0.090 0.000 0.863 35 V CB 0.913 32.841 31.823 0.175 0.000 0.999 35 V HN 0.566 nan 8.190 nan 0.000 0.423 36 F N 3.365 123.496 119.950 0.302 0.000 2.507 36 F HA 0.727 5.254 4.527 -0.001 0.000 0.327 36 F C 0.317 176.294 175.800 0.295 0.000 1.068 36 F CA -0.812 57.353 58.000 0.276 0.000 0.965 36 F CB 1.897 41.047 39.000 0.250 0.000 1.192 36 F HN 0.438 nan 8.300 nan 0.000 0.476 37 K N 1.209 121.777 120.400 0.281 0.000 2.316 37 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 37 K C -1.661 174.763 176.600 -0.294 0.000 0.934 37 K CA -1.005 55.156 56.287 -0.210 0.000 0.802 37 K CB 2.253 34.586 32.500 -0.279 0.000 1.171 37 K HN 0.520 nan 8.250 nan 0.000 0.426 38 L N 2.973 123.782 121.223 -0.689 0.000 2.328 38 L HA 0.219 4.559 4.340 -0.000 0.000 0.280 38 L C -0.837 175.740 176.870 -0.489 0.000 1.111 38 L CA 0.075 54.313 54.840 -1.004 0.000 0.909 38 L CB -0.113 41.133 42.059 -1.355 0.000 1.277 38 L HN 0.761 nan 8.230 nan 0.000 0.433 39 D N 2.726 122.920 120.400 -0.344 0.000 2.531 39 D HA -0.072 4.568 4.640 -0.000 0.000 0.239 39 D C 1.063 177.253 176.300 -0.184 0.000 1.144 39 D CA 0.637 54.520 54.000 -0.195 0.000 0.869 39 D CB 0.945 41.663 40.800 -0.137 0.000 1.160 39 D HN 0.545 nan 8.370 nan 0.000 0.484 40 K N 2.442 122.765 120.400 -0.128 0.000 2.026 40 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 40 K C 1.419 177.969 176.600 -0.083 0.000 1.048 40 K CA 1.932 58.157 56.287 -0.103 0.000 0.929 40 K CB -0.084 32.375 32.500 -0.069 0.000 0.713 40 K HN 0.634 nan 8.250 nan 0.000 0.439 41 D N -0.687 119.674 120.400 -0.066 0.000 2.149 41 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 41 D C 1.869 178.139 176.300 -0.051 0.000 0.972 41 D CA 1.271 55.241 54.000 -0.049 0.000 0.835 41 D CB -0.385 40.394 40.800 -0.036 0.000 0.966 41 D HN -0.008 nan 8.370 nan 0.000 0.476 42 T N -1.515 113.001 114.554 -0.063 0.000 3.009 42 T HA 0.025 4.375 4.350 -0.000 0.000 0.258 42 T C 0.894 175.551 174.700 -0.071 0.000 1.063 42 T CA 0.927 62.993 62.100 -0.056 0.000 1.139 42 T CB -0.631 68.206 68.868 -0.052 0.000 0.890 42 T HN 0.135 nan 8.240 nan 0.000 0.471 43 S N 1.261 116.890 115.700 -0.118 0.000 3.783 43 S HA -0.138 4.331 4.470 -0.000 0.000 0.360 43 S C -0.720 173.793 174.600 -0.145 0.000 1.006 43 S CA 0.376 58.486 58.200 -0.149 0.000 1.115 43 S CB -1.570 61.583 63.200 -0.079 0.000 0.893 43 S HN 0.788 nan 8.310 nan 0.000 0.475 44 N N -0.263 118.320 118.700 -0.195 0.000 2.260 44 N HA 0.564 5.304 4.740 -0.000 0.000 0.293 44 N C -1.038 174.324 175.510 -0.248 0.000 1.058 44 N CA -0.514 52.460 53.050 -0.128 0.000 0.824 44 N CB 0.692 39.152 38.487 -0.044 0.000 1.551 44 N HN 0.342 nan 8.380 nan 0.000 0.475 45 W N 1.365 122.509 121.300 -0.259 0.000 2.266 45 W HA 0.303 4.963 4.660 -0.000 0.000 0.317 45 W C 0.319 176.657 176.519 -0.303 0.000 1.310 45 W CA -0.107 56.994 57.345 -0.406 0.000 1.207 45 W CB 0.540 29.402 29.460 -0.997 0.000 1.199 45 W HN 0.284 nan 8.180 nan 0.000 0.544 46 E N 2.216 122.491 120.200 0.125 0.000 2.312 46 E HA 0.392 4.742 4.350 -0.000 0.000 0.267 46 E C -1.452 175.271 176.600 0.204 0.000 0.894 46 E CA -1.608 54.879 56.400 0.145 0.000 0.773 46 E CB 2.219 31.944 29.700 0.041 0.000 1.241 46 E HN 0.183 nan 8.360 nan 0.000 0.432 47 L N 1.765 123.014 121.223 0.043 0.000 2.410 47 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 47 L C 0.980 177.780 176.870 -0.117 0.000 1.144 47 L CA 0.764 55.427 54.840 -0.295 0.000 0.863 47 L CB 1.170 43.043 42.059 -0.309 0.000 1.140 47 L HN 0.593 nan 8.230 nan 0.000 0.463 48 S N 2.579 118.230 115.700 -0.083 0.000 2.404 48 S HA 0.116 4.586 4.470 -0.000 0.000 0.223 48 S C 0.164 174.841 174.600 0.128 0.000 1.040 48 S CA 0.697 58.960 58.200 0.104 0.000 0.957 48 S CB -0.011 63.358 63.200 0.282 0.000 0.826 48 S HN 0.889 nan 8.310 nan 0.000 0.491 49 D N -1.061 119.397 120.400 0.098 0.000 2.728 49 D HA 0.482 5.122 4.640 -0.000 0.000 0.249 49 D C -1.850 174.533 176.300 0.139 0.000 1.225 49 D CA -0.215 53.895 54.000 0.182 0.000 0.748 49 D CB 1.774 42.800 40.800 0.377 0.000 1.326 49 D HN 0.137 nan 8.370 nan 0.000 0.426 50 S N 1.057 116.881 115.700 0.206 0.000 2.536 50 S HA 0.864 5.334 4.470 -0.000 0.000 0.271 50 S C -1.993 172.772 174.600 0.275 0.000 1.134 50 S CA -0.605 57.627 58.200 0.053 0.000 0.897 50 S CB 0.518 63.660 63.200 -0.097 0.000 1.094 50 S HN 0.555 nan 8.310 nan 0.000 0.473 51 W N 2.596 123.817 121.300 -0.131 0.000 3.153 51 W HA 0.576 5.236 4.660 -0.000 0.000 0.316 51 W C -1.306 174.943 176.519 -0.449 0.000 1.255 51 W CA -1.014 56.215 57.345 -0.192 0.000 1.192 51 W CB 0.663 29.994 29.460 -0.215 0.000 1.400 51 W HN 0.769 nan 8.180 nan 0.000 0.568 52 R N 2.082 122.322 120.500 -0.433 0.000 2.288 52 R HA 0.475 4.815 4.340 -0.000 0.000 0.330 52 R C 0.488 176.597 176.300 -0.318 0.000 1.069 52 R CA 0.875 56.556 56.100 -0.699 0.000 0.941 52 R CB 0.837 30.896 30.300 -0.401 0.000 0.998 52 R HN 0.806 nan 8.270 nan 0.000 0.452 53 A N 4.682 127.224 122.820 -0.463 0.000 2.035 53 A HA 0.166 4.485 4.320 -0.000 0.000 0.208 53 A C 0.234 177.643 177.584 -0.290 0.000 1.206 53 A CA 0.434 52.296 52.037 -0.292 0.000 0.773 53 A CB 0.242 18.876 19.000 -0.610 0.000 0.878 53 A HN 0.706 nan 8.150 nan 0.000 0.469 54 H N -1.330 117.721 119.070 -0.031 0.000 2.908 54 H HA 0.309 4.865 4.556 -0.000 0.000 0.350 54 H C -0.846 174.474 175.328 -0.014 0.000 1.217 54 H CA -0.558 55.496 56.048 0.010 0.000 1.168 54 H CB 1.351 31.104 29.762 -0.015 0.000 1.891 54 H HN 0.207 nan 8.280 nan 0.000 0.566 55 D N 0.034 120.526 120.400 0.152 0.000 2.402 55 D HA 0.129 4.769 4.640 -0.000 0.000 0.216 55 D C 0.250 176.594 176.300 0.073 0.000 1.128 55 D CA 0.372 54.421 54.000 0.082 0.000 0.833 55 D CB 1.195 42.035 40.800 0.067 0.000 0.971 55 D HN 0.181 nan 8.370 nan 0.000 0.503 56 S N -0.948 114.800 115.700 0.080 0.000 2.727 56 S HA 0.243 4.713 4.470 -0.000 0.000 0.278 56 S C -1.072 173.521 174.600 -0.012 0.000 1.186 56 S CA -0.506 57.723 58.200 0.048 0.000 0.836 56 S CB 1.212 64.452 63.200 0.067 0.000 1.186 56 S HN -0.092 nan 8.310 nan 0.000 0.499 57 S N 1.450 117.116 115.700 -0.058 0.000 2.575 57 S HA 0.229 4.699 4.470 -0.000 0.000 0.295 57 S C -0.069 174.295 174.600 -0.394 0.000 1.267 57 S CA 0.156 58.233 58.200 -0.206 0.000 1.074 57 S CB -0.638 62.358 63.200 -0.341 0.000 0.829 57 S HN 0.452 nan 8.310 nan 0.000 0.497 58 I N 4.575 124.983 120.570 -0.269 0.000 2.276 58 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 58 I C 1.020 176.930 176.117 -0.345 0.000 1.109 58 I CA -0.319 60.787 61.300 -0.324 0.000 1.229 58 I CB 0.573 38.483 38.000 -0.149 0.000 1.452 58 I HN 0.463 nan 8.210 nan 0.000 0.497 59 V N 4.988 124.542 119.914 -0.600 0.000 2.323 59 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 59 V C 1.185 177.103 176.094 -0.294 0.000 1.041 59 V CA 1.298 63.200 62.300 -0.663 0.000 1.025 59 V CB -0.343 30.941 31.823 -0.898 0.000 0.656 59 V HN 0.776 nan 8.190 nan 0.000 0.451 60 A N -0.769 121.916 122.820 -0.226 0.000 2.380 60 A HA 0.828 5.148 4.320 -0.000 0.000 0.315 60 A C -0.925 176.598 177.584 -0.101 0.000 1.101 60 A CA -0.432 51.538 52.037 -0.111 0.000 0.771 60 A CB 2.091 21.055 19.000 -0.061 0.000 1.287 60 A HN 0.205 nan 8.150 nan 0.000 0.436 61 I N -0.101 120.432 120.570 -0.061 0.000 3.093 61 I HA 0.592 4.762 4.170 -0.000 0.000 0.308 61 I C -2.132 173.977 176.117 -0.014 0.000 1.303 61 I CA -0.319 60.938 61.300 -0.071 0.000 0.975 61 I CB 2.611 40.546 38.000 -0.109 0.000 1.286 61 I HN 0.800 nan 8.210 nan 0.000 0.459 62 D N 2.681 123.066 120.400 -0.026 0.000 2.734 62 D HA 0.326 4.966 4.640 -0.000 0.000 0.224 62 D C -2.049 174.434 176.300 0.306 0.000 1.222 62 D CA -0.151 53.936 54.000 0.145 0.000 0.761 62 D CB 1.220 42.079 40.800 0.099 0.000 1.569 62 D HN 0.255 nan 8.370 nan 0.000 0.477 63 W N 2.038 123.599 121.300 0.435 0.000 2.375 63 W HA 0.757 5.416 4.660 -0.000 0.000 0.336 63 W C 0.555 177.433 176.519 0.597 0.000 1.160 63 W CA -0.604 57.057 57.345 0.528 0.000 1.266 63 W CB 1.154 30.856 29.460 0.403 0.000 1.195 63 W HN 0.440 nan 8.180 nan 0.000 0.599 64 A N 1.430 124.539 122.820 0.481 0.000 2.264 64 A HA 0.539 4.859 4.320 -0.000 0.000 0.304 64 A C 0.045 177.683 177.584 0.091 0.000 1.100 64 A CA -0.613 51.249 52.037 -0.290 0.000 0.839 64 A CB 0.738 19.227 19.000 -0.852 0.000 1.121 64 A HN 0.517 nan 8.150 nan 0.000 0.496 65 S N 0.810 116.533 115.700 0.038 0.000 2.546 65 S HA 0.168 4.638 4.470 -0.000 0.000 0.290 65 S C -1.429 173.215 174.600 0.075 0.000 1.290 65 S CA -0.795 57.456 58.200 0.085 0.000 1.069 65 S CB 0.189 63.455 63.200 0.111 0.000 0.846 65 S HN 0.424 nan 8.310 nan 0.000 0.495 66 P HA -0.184 nan 4.420 nan 0.000 0.217 66 P C 1.236 178.503 177.300 -0.054 0.000 1.148 66 P CA 1.277 64.367 63.100 -0.017 0.000 0.834 66 P CB 0.056 31.698 31.700 -0.097 0.000 0.783 67 E N -1.207 118.895 120.200 -0.163 0.000 2.171 67 E HA -0.234 4.115 4.350 -0.000 0.000 0.197 67 E C 0.944 177.324 176.600 -0.366 0.000 0.997 67 E CA 1.243 57.461 56.400 -0.303 0.000 0.810 67 E CB -0.340 29.091 29.700 -0.447 0.000 0.738 67 E HN 0.339 nan 8.360 nan 0.000 0.467 68 Y N -0.888 119.358 120.300 -0.090 0.000 2.478 68 Y HA 0.342 4.891 4.550 -0.000 0.000 0.261 68 Y C 1.041 176.926 175.900 -0.026 0.000 1.127 68 Y CA 0.328 58.385 58.100 -0.071 0.000 1.288 68 Y CB 1.362 39.762 38.460 -0.099 0.000 1.084 68 Y HN 0.209 nan 8.280 nan 0.000 0.530 69 G N 0.269 109.150 108.800 0.134 0.000 2.343 69 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.562 69 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.562 69 G C -1.244 173.765 174.900 0.182 0.000 1.269 69 G CA -1.320 43.848 45.100 0.113 0.000 1.011 69 G HN -0.090 nan 8.290 nan 0.000 0.498 70 R N 0.300 120.900 120.500 0.166 0.000 2.308 70 R HA 0.453 4.793 4.340 -0.000 0.000 0.325 70 R C -0.135 176.390 176.300 0.375 0.000 1.161 70 R CA 0.029 56.309 56.100 0.300 0.000 1.022 70 R CB -0.599 29.766 30.300 0.108 0.000 1.091 70 R HN 0.440 nan 8.270 nan 0.000 0.497 71 I N 4.144 125.016 120.570 0.503 0.000 2.498 71 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 71 I C -0.006 176.469 176.117 0.597 0.000 1.032 71 I CA -0.706 60.897 61.300 0.504 0.000 1.073 71 I CB 2.141 40.326 38.000 0.308 0.000 1.251 71 I HN 0.242 nan 8.210 nan 0.000 0.426 72 I N 4.458 125.360 120.570 0.553 0.000 2.608 72 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 72 I C -0.322 176.014 176.117 0.364 0.000 1.049 72 I CA -0.657 60.824 61.300 0.302 0.000 1.063 72 I CB 2.254 40.139 38.000 -0.192 0.000 1.248 72 I HN 0.617 nan 8.210 nan 0.000 0.424 73 A N 3.696 126.596 122.820 0.133 0.000 2.365 73 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 73 A C -0.660 176.920 177.584 -0.007 0.000 1.091 73 A CA -0.482 51.527 52.037 -0.046 0.000 0.763 73 A CB 1.491 20.182 19.000 -0.515 0.000 1.248 73 A HN 0.684 nan 8.150 nan 0.000 0.442 74 S N 0.487 116.250 115.700 0.106 0.000 2.538 74 S HA 0.834 5.304 4.470 -0.000 0.000 0.288 74 S C -0.429 174.179 174.600 0.014 0.000 1.108 74 S CA -0.155 58.111 58.200 0.111 0.000 0.971 74 S CB 1.694 65.100 63.200 0.343 0.000 1.041 74 S HN 1.902 nan 8.310 nan 0.000 0.483 75 A N 1.483 124.217 122.820 -0.143 0.000 2.337 75 A HA 0.900 5.220 4.320 -0.000 0.000 0.329 75 A C -0.043 177.283 177.584 -0.430 0.000 1.146 75 A CA -0.725 51.174 52.037 -0.229 0.000 0.800 75 A CB 1.542 20.450 19.000 -0.154 0.000 1.220 75 A HN 1.040 nan 8.150 nan 0.000 0.472 76 S N -0.050 115.353 115.700 -0.495 0.000 2.627 76 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 76 S C -0.197 174.282 174.600 -0.202 0.000 1.127 76 S CA -0.408 57.465 58.200 -0.545 0.000 0.863 76 S CB 0.624 63.262 63.200 -0.938 0.000 1.121 76 S HN 0.513 nan 8.310 nan 0.000 0.479 77 Y N 1.578 121.704 120.300 -0.289 0.000 2.571 77 Y HA 0.041 4.591 4.550 -0.000 0.000 0.294 77 Y C 1.533 177.352 175.900 -0.135 0.000 1.141 77 Y CA 0.781 58.748 58.100 -0.223 0.000 1.308 77 Y CB -0.552 37.778 38.460 -0.215 0.000 1.002 77 Y HN 0.692 nan 8.280 nan 0.000 0.551 78 D N -0.172 120.253 120.400 0.041 0.000 2.395 78 D HA -0.054 4.586 4.640 -0.000 0.000 0.250 78 D C 0.243 176.556 176.300 0.021 0.000 1.203 78 D CA 0.014 54.038 54.000 0.040 0.000 0.872 78 D CB -0.761 40.082 40.800 0.072 0.000 0.941 78 D HN 0.184 nan 8.370 nan 0.000 0.504 79 K N -1.765 118.637 120.400 0.003 0.000 3.016 79 K HA -0.206 4.113 4.320 -0.000 0.000 0.262 79 K C -0.025 176.565 176.600 -0.016 0.000 1.043 79 K CA 1.083 57.364 56.287 -0.011 0.000 0.761 79 K CB -2.249 30.245 32.500 -0.010 0.000 1.230 79 K HN 0.384 nan 8.250 nan 0.000 0.485 80 T N -0.444 114.095 114.554 -0.024 0.000 2.906 80 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 80 T C -1.189 173.493 174.700 -0.031 0.000 1.061 80 T CA -0.696 61.399 62.100 -0.009 0.000 1.000 80 T CB 1.913 70.822 68.868 0.068 0.000 1.103 80 T HN -0.005 nan 8.240 nan 0.000 0.486 81 V N 4.374 124.250 119.914 -0.064 0.000 2.487 81 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 81 V C -0.370 175.645 176.094 -0.132 0.000 1.028 81 V CA -0.775 61.465 62.300 -0.100 0.000 0.860 81 V CB 1.860 33.550 31.823 -0.223 0.000 0.991 81 V HN 0.787 nan 8.190 nan 0.000 0.427 82 K N 4.552 124.927 120.400 -0.041 0.000 2.267 82 K HA 0.782 5.102 4.320 -0.000 0.000 0.246 82 K C -1.492 174.828 176.600 -0.468 0.000 0.954 82 K CA -0.800 55.298 56.287 -0.316 0.000 0.824 82 K CB 2.653 34.947 32.500 -0.344 0.000 1.167 82 K HN 0.426 nan 8.250 nan 0.000 0.431 83 L N 2.120 122.897 121.223 -0.743 0.000 2.333 83 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 83 L C -1.397 175.110 176.870 -0.605 0.000 1.004 83 L CA -0.692 53.832 54.840 -0.526 0.000 0.820 83 L CB 0.895 42.659 42.059 -0.491 0.000 1.247 83 L HN 0.532 nan 8.230 nan 0.000 0.416 84 W N 1.650 123.034 121.300 0.140 0.000 2.781 84 W HA 0.667 5.327 4.660 -0.001 0.000 0.345 84 W C -0.365 176.366 176.519 0.353 0.000 1.085 84 W CA -0.588 56.897 57.345 0.234 0.000 1.198 84 W CB 1.392 31.044 29.460 0.321 0.000 1.423 84 W HN 0.303 nan 8.180 nan 0.000 0.532 85 E N 1.485 121.942 120.200 0.428 0.000 2.263 85 E HA 0.153 4.503 4.350 -0.000 0.000 0.268 85 E C -1.061 175.373 176.600 -0.278 0.000 0.884 85 E CA -0.749 55.738 56.400 0.145 0.000 0.766 85 E CB 1.519 31.266 29.700 0.078 0.000 1.196 85 E HN 0.565 nan 8.360 nan 0.000 0.416 86 E N 3.662 123.305 120.200 -0.929 0.000 2.498 86 E HA -0.088 4.261 4.350 -0.000 0.000 0.252 86 E C -0.881 175.381 176.600 -0.563 0.000 1.025 86 E CA 0.121 55.744 56.400 -1.294 0.000 0.938 86 E CB 0.472 29.352 29.700 -1.366 0.000 0.947 86 E HN 0.345 nan 8.360 nan 0.000 0.478 87 D N 6.754 126.887 120.400 -0.446 0.000 2.443 87 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 87 D C -1.757 174.417 176.300 -0.210 0.000 1.097 87 D CA -2.502 51.353 54.000 -0.241 0.000 0.865 87 D CB 1.385 42.083 40.800 -0.169 0.000 1.034 87 D HN 0.270 nan 8.370 nan 0.000 0.511 88 P HA -0.007 nan 4.420 nan 0.000 0.239 88 P C -0.034 177.221 177.300 -0.074 0.000 1.184 88 P CA 0.301 63.334 63.100 -0.111 0.000 0.760 88 P CB 0.476 32.123 31.700 -0.089 0.000 0.884 89 D N -0.376 119.979 120.400 -0.075 0.000 2.319 89 D HA 0.061 4.701 4.640 -0.000 0.000 0.230 89 D C 0.424 176.695 176.300 -0.047 0.000 1.094 89 D CA 0.649 54.617 54.000 -0.053 0.000 0.856 89 D CB 0.328 41.099 40.800 -0.048 0.000 0.915 89 D HN 0.251 nan 8.370 nan 0.000 0.517 90 Q N 0.855 120.621 119.800 -0.057 0.000 2.337 90 Q HA 0.193 4.533 4.340 -0.000 0.000 0.270 90 Q C 0.223 176.207 176.000 -0.026 0.000 1.043 90 Q CA -0.536 55.241 55.803 -0.043 0.000 0.794 90 Q CB 2.357 31.059 28.738 -0.060 0.000 1.281 90 Q HN 0.087 nan 8.270 nan 0.000 0.446 91 E N 1.550 121.745 120.200 -0.009 0.000 2.485 91 E HA -0.067 4.283 4.350 -0.000 0.000 0.266 91 E C -0.265 176.349 176.600 0.023 0.000 1.090 91 E CA 0.487 56.891 56.400 0.007 0.000 0.987 91 E CB 0.713 30.419 29.700 0.010 0.000 0.974 91 E HN 0.402 nan 8.360 nan 0.000 0.455 92 E N -0.369 119.854 120.200 0.039 0.000 2.349 92 E HA 0.084 4.433 4.350 -0.000 0.000 0.262 92 E C -0.056 176.580 176.600 0.060 0.000 1.088 92 E CA -0.455 55.986 56.400 0.069 0.000 0.899 92 E CB 0.618 30.364 29.700 0.077 0.000 1.044 92 E HN 0.518 nan 8.360 nan 0.000 0.420 93 C N 2.068 121.414 119.300 0.078 0.000 4.365 93 C HA -0.133 4.326 4.460 -0.000 0.000 0.299 93 C C 1.442 176.464 174.990 0.055 0.000 1.409 93 C CA 0.929 59.982 59.018 0.058 0.000 2.007 93 C CB -2.995 24.762 27.740 0.029 0.000 1.264 93 C HN 0.813 nan 8.230 nan 0.000 0.777 94 S N -1.505 114.233 115.700 0.063 0.000 2.559 94 S HA 0.453 4.923 4.470 -0.000 0.000 0.226 94 S C 1.540 176.175 174.600 0.058 0.000 1.000 94 S CA 1.142 59.369 58.200 0.046 0.000 0.948 94 S CB 0.703 63.919 63.200 0.026 0.000 0.870 94 S HN 2.225 nan 8.310 nan 0.000 0.497 95 G N 3.066 111.924 108.800 0.096 0.000 2.257 95 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.267 95 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.267 95 G C 0.670 175.597 174.900 0.044 0.000 0.984 95 G CA 0.505 45.684 45.100 0.132 0.000 0.626 95 G HN 0.781 nan 8.290 nan 0.000 0.540 96 R N -0.539 119.958 120.500 -0.005 0.000 2.700 96 R HA 0.547 4.887 4.340 -0.000 0.000 0.399 96 R C 1.328 177.570 176.300 -0.098 0.000 1.115 96 R CA -0.069 55.990 56.100 -0.069 0.000 1.058 96 R CB 0.199 30.480 30.300 -0.032 0.000 1.389 96 R HN 0.225 nan 8.270 nan 0.000 0.582 97 R N 0.190 120.641 120.500 -0.081 0.000 2.297 97 R HA 0.120 4.460 4.340 -0.000 0.000 0.197 97 R C -0.827 175.274 176.300 -0.331 0.000 0.943 97 R CA 0.490 56.521 56.100 -0.114 0.000 1.038 97 R CB 0.367 30.684 30.300 0.028 0.000 0.957 97 R HN 0.210 nan 8.270 nan 0.000 0.484 98 W N -0.087 120.918 121.300 -0.493 0.000 2.781 98 W HA 0.435 5.095 4.660 -0.000 0.000 0.333 98 W C -0.712 175.607 176.519 -0.333 0.000 1.047 98 W CA -0.808 56.232 57.345 -0.508 0.000 1.236 98 W CB 1.211 30.045 29.460 -1.043 0.000 1.394 98 W HN -0.177 nan 8.180 nan 0.000 0.466 99 N N 2.802 121.543 118.700 0.069 0.000 2.399 99 N HA 0.205 4.944 4.740 -0.000 0.000 0.295 99 N C -0.718 174.888 175.510 0.161 0.000 1.048 99 N CA -0.601 52.506 53.050 0.095 0.000 0.886 99 N CB 1.685 40.171 38.487 -0.002 0.000 1.185 99 N HN 0.393 nan 8.380 nan 0.000 0.487 100 K N 3.602 124.021 120.400 0.032 0.000 2.383 100 K HA 0.114 4.434 4.320 -0.000 0.000 0.286 100 K C 0.942 177.392 176.600 -0.250 0.000 1.051 100 K CA -0.072 55.978 56.287 -0.395 0.000 0.974 100 K CB 0.560 32.751 32.500 -0.514 0.000 0.968 100 K HN 0.536 nan 8.250 nan 0.000 0.475 101 L N 3.555 124.617 121.223 -0.268 0.000 2.162 101 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 101 L C 0.786 177.567 176.870 -0.148 0.000 1.086 101 L CA 0.293 55.063 54.840 -0.117 0.000 0.778 101 L CB 0.032 42.084 42.059 -0.011 0.000 0.928 101 L HN 0.874 nan 8.230 nan 0.000 0.446 102 C N -4.046 115.076 119.300 -0.297 0.000 3.165 102 C HA 0.496 4.956 4.460 -0.000 0.000 0.345 102 C C -0.672 174.099 174.990 -0.365 0.000 1.367 102 C CA -0.938 57.924 59.018 -0.260 0.000 1.205 102 C CB 1.315 28.963 27.740 -0.153 0.000 1.447 102 C HN 0.020 nan 8.230 nan 0.000 0.451 103 T N 2.309 116.702 114.554 -0.268 0.000 2.906 103 T HA 0.554 4.903 4.350 -0.000 0.000 0.302 103 T C -0.610 173.960 174.700 -0.216 0.000 1.002 103 T CA -0.233 61.716 62.100 -0.251 0.000 0.988 103 T CB 0.779 69.542 68.868 -0.175 0.000 0.972 103 T HN 0.673 nan 8.240 nan 0.000 0.447 104 L N 4.733 125.780 121.223 -0.294 0.000 2.278 104 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 104 L C 0.935 177.697 176.870 -0.180 0.000 1.072 104 L CA -0.562 54.087 54.840 -0.318 0.000 0.819 104 L CB 0.264 41.901 42.059 -0.704 0.000 1.176 104 L HN 0.712 nan 8.230 nan 0.000 0.435 105 N N 1.061 119.713 118.700 -0.081 0.000 2.497 105 N HA 0.068 4.807 4.740 -0.000 0.000 0.284 105 N C -0.384 175.133 175.510 0.010 0.000 1.459 105 N CA -0.323 52.708 53.050 -0.032 0.000 0.899 105 N CB 0.645 39.117 38.487 -0.024 0.000 1.316 105 N HN 0.528 nan 8.380 nan 0.000 0.500 106 D N 0.605 121.039 120.400 0.056 0.000 2.224 106 D HA -0.084 4.555 4.640 -0.000 0.000 0.205 106 D C 0.704 177.031 176.300 0.046 0.000 0.965 106 D CA 0.723 54.770 54.000 0.079 0.000 0.852 106 D CB 0.172 41.068 40.800 0.159 0.000 0.947 106 D HN 0.247 nan 8.370 nan 0.000 0.494 107 S N 0.335 116.058 115.700 0.039 0.000 2.560 107 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 107 S C 0.929 175.524 174.600 -0.008 0.000 1.327 107 S CA -0.245 57.958 58.200 0.006 0.000 1.055 107 S CB 0.428 63.624 63.200 -0.007 0.000 0.868 107 S HN 0.232 nan 8.310 nan 0.000 0.506 108 K N 2.786 123.174 120.400 -0.021 0.000 2.387 108 K HA 0.360 4.680 4.320 -0.000 0.000 0.203 108 K C 0.578 177.159 176.600 -0.032 0.000 1.030 108 K CA -0.426 55.848 56.287 -0.021 0.000 1.099 108 K CB 0.514 33.002 32.500 -0.019 0.000 0.863 108 K HN 0.485 nan 8.250 nan 0.000 0.529 109 G N 0.294 109.069 108.800 -0.043 0.000 2.660 109 G HA2 0.326 4.286 3.960 -0.000 0.000 0.294 109 G HA3 0.326 4.286 3.960 -0.000 0.000 0.294 109 G C -1.041 173.834 174.900 -0.043 0.000 1.369 109 G CA -0.706 44.363 45.100 -0.052 0.000 0.912 109 G HN 0.036 nan 8.290 nan 0.000 0.479 110 S N -0.511 115.162 115.700 -0.045 0.000 2.561 110 S HA 0.091 4.560 4.470 -0.000 0.000 0.294 110 S C 0.304 174.942 174.600 0.063 0.000 1.294 110 S CA 0.072 58.259 58.200 -0.022 0.000 1.055 110 S CB 0.318 63.377 63.200 -0.234 0.000 0.819 110 S HN 0.392 nan 8.310 nan 0.000 0.503 111 L N 2.909 124.173 121.223 0.068 0.000 2.275 111 L HA 0.326 4.665 4.340 -0.000 0.000 0.288 111 L C 0.103 177.024 176.870 0.086 0.000 1.046 111 L CA -0.377 54.498 54.840 0.057 0.000 0.805 111 L CB 0.649 42.686 42.059 -0.035 0.000 1.193 111 L HN 0.735 nan 8.230 nan 0.000 0.426 112 Y N 0.396 120.699 120.300 0.005 0.000 2.479 112 Y HA 0.162 4.712 4.550 -0.000 0.000 0.283 112 Y C 1.285 177.195 175.900 0.017 0.000 1.109 112 Y CA 0.114 58.259 58.100 0.076 0.000 1.239 112 Y CB 0.815 39.399 38.460 0.207 0.000 1.108 112 Y HN 0.548 nan 8.280 nan 0.000 0.548 113 S N -0.739 115.053 115.700 0.154 0.000 2.564 113 S HA 0.768 5.238 4.470 -0.000 0.000 0.274 113 S C -1.778 172.836 174.600 0.023 0.000 1.124 113 S CA -0.572 57.678 58.200 0.083 0.000 0.869 113 S CB 1.455 64.727 63.200 0.119 0.000 1.105 113 S HN -0.252 nan 8.310 nan 0.000 0.472 114 V N 4.645 124.563 119.914 0.006 0.000 2.653 114 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 114 V C -1.427 174.661 176.094 -0.010 0.000 1.097 114 V CA -0.696 61.584 62.300 -0.033 0.000 0.908 114 V CB 2.027 33.779 31.823 -0.117 0.000 1.024 114 V HN 0.783 nan 8.190 nan 0.000 0.435 115 K N 4.094 124.545 120.400 0.085 0.000 2.427 115 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 115 K C -1.045 175.772 176.600 0.362 0.000 0.931 115 K CA -0.573 55.852 56.287 0.230 0.000 0.793 115 K CB 2.428 35.153 32.500 0.375 0.000 1.211 115 K HN 0.376 nan 8.250 nan 0.000 0.426 116 F N 1.204 121.318 119.950 0.273 0.000 2.399 116 F HA 0.324 4.851 4.527 -0.000 0.000 0.342 116 F C 1.148 176.758 175.800 -0.317 0.000 1.106 116 F CA -0.459 57.587 58.000 0.076 0.000 1.196 116 F CB 0.795 39.839 39.000 0.074 0.000 1.163 116 F HN 0.552 nan 8.300 nan 0.000 0.547 117 A N 4.568 127.020 122.820 -0.614 0.000 2.332 117 A HA 0.529 4.849 4.320 -0.000 0.000 0.258 117 A C -2.418 174.770 177.584 -0.660 0.000 1.087 117 A CA -1.592 49.474 52.037 -1.619 0.000 0.802 117 A CB -0.429 17.362 19.000 -2.015 0.000 1.042 117 A HN 0.514 nan 8.150 nan 0.000 0.489 118 P HA 0.068 nan 4.420 nan 0.000 0.261 118 P C 0.845 178.037 177.300 -0.179 0.000 1.173 118 P CA 0.938 63.951 63.100 -0.146 0.000 0.760 118 P CB 0.618 32.350 31.700 0.053 0.000 0.783 119 A N 4.488 127.299 122.820 -0.014 0.000 2.009 119 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 119 A C 1.812 179.428 177.584 0.053 0.000 1.175 119 A CA 1.934 54.026 52.037 0.091 0.000 0.651 119 A CB -1.509 17.596 19.000 0.175 0.000 0.815 119 A HN 0.799 nan 8.150 nan 0.000 0.459 120 H N -0.794 118.243 119.070 -0.056 0.000 2.567 120 H HA 0.103 4.658 4.556 -0.001 0.000 0.276 120 H C 0.999 176.280 175.328 -0.078 0.000 1.016 120 H CA 1.128 57.126 56.048 -0.082 0.000 1.186 120 H CB -0.395 29.283 29.762 -0.140 0.000 1.351 120 H HN 0.489 nan 8.280 nan 0.000 0.605 121 L N 0.344 121.232 121.223 -0.558 0.000 2.857 121 L HA 0.331 4.671 4.340 -0.000 0.000 0.249 121 L C 0.875 177.598 176.870 -0.245 0.000 1.172 121 L CA 0.180 54.748 54.840 -0.454 0.000 0.980 121 L CB 0.382 42.103 42.059 -0.563 0.000 1.299 121 L HN 0.554 nan 8.230 nan 0.000 0.535 122 G N 0.991 109.719 108.800 -0.121 0.000 2.685 122 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.387 122 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.387 122 G C -0.941 173.759 174.900 -0.333 0.000 1.324 122 G CA -0.822 44.254 45.100 -0.041 0.000 0.878 122 G HN -0.035 nan 8.290 nan 0.000 0.527 123 L N 1.000 121.894 121.223 -0.549 0.000 2.462 123 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 123 L C 0.583 177.222 176.870 -0.386 0.000 1.166 123 L CA 0.506 54.854 54.840 -0.819 0.000 0.964 123 L CB -0.308 41.250 42.059 -0.834 0.000 1.294 123 L HN 0.663 nan 8.230 nan 0.000 0.449 124 K N 3.871 124.158 120.400 -0.188 0.000 2.435 124 K HA 0.791 5.110 4.320 -0.000 0.000 0.251 124 K C -1.587 175.191 176.600 0.297 0.000 0.954 124 K CA -0.862 55.454 56.287 0.047 0.000 0.820 124 K CB 1.737 34.145 32.500 -0.154 0.000 1.292 124 K HN 0.401 nan 8.250 nan 0.000 0.436 125 L N -0.710 120.811 121.223 0.497 0.000 2.491 125 L HA 0.948 5.288 4.340 -0.000 0.000 0.254 125 L C -1.696 175.516 176.870 0.571 0.000 1.048 125 L CA -0.822 54.327 54.840 0.515 0.000 0.855 125 L CB 1.606 43.852 42.059 0.312 0.000 1.466 125 L HN 0.594 nan 8.230 nan 0.000 0.409 126 A N 0.018 123.142 122.820 0.507 0.000 2.475 126 A HA 0.949 5.268 4.320 -0.000 0.000 0.301 126 A C -0.636 177.024 177.584 0.126 0.000 1.059 126 A CA -0.029 52.177 52.037 0.281 0.000 0.710 126 A CB 1.255 20.296 19.000 0.068 0.000 1.288 126 A HN 1.799 nan 8.150 nan 0.000 0.408 127 C N 0.337 119.680 119.300 0.071 0.000 3.090 127 C HA 0.934 5.393 4.460 -0.000 0.000 0.305 127 C C -1.278 173.699 174.990 -0.022 0.000 1.292 127 C CA -0.866 58.167 59.018 0.025 0.000 1.482 127 C CB 0.599 28.360 27.740 0.036 0.000 1.897 127 C HN 1.248 nan 8.230 nan 0.000 0.469 128 L N 1.347 122.549 121.223 -0.034 0.000 2.445 128 L HA 0.941 5.281 4.340 -0.000 0.000 0.262 128 L C 0.123 176.887 176.870 -0.177 0.000 0.974 128 L CA 0.669 55.446 54.840 -0.106 0.000 0.822 128 L CB 2.062 44.090 42.059 -0.052 0.000 1.339 128 L HN 1.334 nan 8.230 nan 0.000 0.409 129 G N 2.220 110.788 108.800 -0.387 0.000 3.107 129 G HA2 0.212 4.171 3.960 -0.000 0.000 0.233 129 G HA3 0.212 4.171 3.960 -0.000 0.000 0.233 129 G C 0.016 174.370 174.900 -0.911 0.000 1.168 129 G CA 0.056 44.902 45.100 -0.424 0.000 0.801 129 G HN 0.626 nan 8.290 nan 0.000 0.605 130 N N 0.601 119.051 118.700 -0.417 0.000 2.106 130 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 130 N C 1.291 176.651 175.510 -0.251 0.000 1.029 130 N CA 1.338 54.203 53.050 -0.308 0.000 0.848 130 N CB 0.038 38.476 38.487 -0.080 0.000 1.007 130 N HN 0.548 nan 8.380 nan 0.000 0.423 131 D N 0.345 120.629 120.400 -0.193 0.000 2.400 131 D HA -0.012 4.627 4.640 -0.000 0.000 0.242 131 D C 1.111 177.336 176.300 -0.126 0.000 1.077 131 D CA 0.509 54.436 54.000 -0.121 0.000 0.943 131 D CB -1.007 39.741 40.800 -0.088 0.000 0.882 131 D HN 0.255 nan 8.370 nan 0.000 0.529 132 G N 0.119 108.793 108.800 -0.210 0.000 2.309 132 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.286 132 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.286 132 G C 0.143 174.995 174.900 -0.081 0.000 1.002 132 G CA 0.508 45.548 45.100 -0.100 0.000 0.786 132 G HN 0.535 nan 8.290 nan 0.000 0.511 133 I N 0.153 120.647 120.570 -0.127 0.000 2.339 133 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 133 I C 0.697 176.735 176.117 -0.132 0.000 0.994 133 I CA -0.862 60.375 61.300 -0.104 0.000 1.191 133 I CB 1.593 39.542 38.000 -0.085 0.000 1.343 133 I HN 0.053 nan 8.210 nan 0.000 0.458 134 L N 7.139 128.265 121.223 -0.161 0.000 2.395 134 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 134 L C -0.351 176.407 176.870 -0.185 0.000 1.133 134 L CA -0.294 54.422 54.840 -0.207 0.000 0.812 134 L CB 0.559 42.400 42.059 -0.363 0.000 1.125 134 L HN 0.649 nan 8.230 nan 0.000 0.452 135 R N 4.826 125.236 120.500 -0.150 0.000 2.522 135 R HA 0.522 4.862 4.340 -0.000 0.000 0.283 135 R C -1.608 174.606 176.300 -0.144 0.000 1.074 135 R CA -0.669 55.325 56.100 -0.177 0.000 0.925 135 R CB 1.882 32.119 30.300 -0.105 0.000 1.205 135 R HN 0.559 nan 8.270 nan 0.000 0.436 136 L N 3.401 124.494 121.223 -0.217 0.000 2.325 136 L HA 0.579 4.918 4.340 -0.000 0.000 0.278 136 L C -1.046 175.722 176.870 -0.170 0.000 1.023 136 L CA -0.897 53.928 54.840 -0.025 0.000 0.811 136 L CB 1.137 43.229 42.059 0.055 0.000 1.249 136 L HN 0.513 nan 8.230 nan 0.000 0.431 137 Y N 0.224 120.659 120.300 0.226 0.000 2.442 137 Y HA 0.394 4.944 4.550 -0.001 0.000 0.344 137 Y C -0.791 175.330 175.900 0.370 0.000 0.976 137 Y CA -0.815 57.462 58.100 0.296 0.000 1.040 137 Y CB 2.176 40.841 38.460 0.342 0.000 1.228 137 Y HN 0.513 nan 8.280 nan 0.000 0.451 138 D N 1.276 121.875 120.400 0.331 0.000 2.498 138 D HA 0.589 5.229 4.640 -0.000 0.000 0.247 138 D C -0.881 175.193 176.300 -0.377 0.000 1.070 138 D CA -0.607 53.391 54.000 -0.004 0.000 0.842 138 D CB 1.765 42.536 40.800 -0.048 0.000 1.361 138 D HN 0.593 nan 8.370 nan 0.000 0.484 139 A N 2.844 125.111 122.820 -0.923 0.000 3.126 139 A HA 0.199 4.519 4.320 -0.000 0.000 0.268 139 A C 1.313 178.583 177.584 -0.523 0.000 1.605 139 A CA -0.230 51.111 52.037 -1.159 0.000 1.305 139 A CB -0.798 17.309 19.000 -1.489 0.000 1.160 139 A HN 0.744 nan 8.150 nan 0.000 0.609 140 L N -0.221 120.806 121.223 -0.327 0.000 2.197 140 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 140 L C 1.488 178.265 176.870 -0.155 0.000 1.095 140 L CA 1.437 56.166 54.840 -0.185 0.000 0.764 140 L CB -0.006 41.983 42.059 -0.116 0.000 0.897 140 L HN 0.730 nan 8.230 nan 0.000 0.436 141 E N 0.076 120.168 120.200 -0.179 0.000 2.916 141 E HA 0.145 4.495 4.350 -0.000 0.000 0.217 141 E C -1.824 174.699 176.600 -0.130 0.000 1.100 141 E CA -1.823 54.503 56.400 -0.123 0.000 0.891 141 E CB 0.954 30.598 29.700 -0.093 0.000 1.311 141 E HN 0.002 nan 8.360 nan 0.000 0.421 142 P HA -0.150 nan 4.420 nan 0.000 0.223 142 P C 0.962 178.240 177.300 -0.037 0.000 1.140 142 P CA 0.872 63.934 63.100 -0.064 0.000 0.783 142 P CB 0.284 31.998 31.700 0.024 0.000 0.759 143 S N -1.076 114.597 115.700 -0.045 0.000 2.382 143 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 143 S C 1.005 175.590 174.600 -0.025 0.000 1.027 143 S CA 1.036 59.217 58.200 -0.032 0.000 0.991 143 S CB -0.441 62.739 63.200 -0.034 0.000 0.823 143 S HN 0.248 nan 8.310 nan 0.000 0.469 144 D N 0.409 120.788 120.400 -0.035 0.000 2.440 144 D HA 0.245 4.885 4.640 -0.000 0.000 0.252 144 D C 0.148 176.435 176.300 -0.021 0.000 1.180 144 D CA -0.224 53.765 54.000 -0.018 0.000 0.894 144 D CB 0.835 41.626 40.800 -0.016 0.000 1.111 144 D HN 0.100 nan 8.370 nan 0.000 0.544 145 L N 3.113 124.353 121.223 0.030 0.000 2.675 145 L HA 0.093 4.432 4.340 -0.000 0.000 0.238 145 L C 2.147 179.185 176.870 0.280 0.000 1.155 145 L CA 0.294 55.200 54.840 0.111 0.000 0.881 145 L CB -0.007 42.154 42.059 0.170 0.000 1.008 145 L HN 0.152 nan 8.230 nan 0.000 0.443 146 R N -0.336 120.267 120.500 0.170 0.000 2.189 146 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 146 R C 0.833 177.301 176.300 0.279 0.000 1.012 146 R CA 0.275 56.498 56.100 0.204 0.000 1.015 146 R CB 0.220 30.571 30.300 0.086 0.000 0.938 146 R HN 0.267 nan 8.270 nan 0.000 0.472 147 S N 0.397 116.186 115.700 0.148 0.000 2.416 147 S HA 0.258 4.728 4.470 -0.000 0.000 0.287 147 S C -1.083 173.539 174.600 0.037 0.000 1.139 147 S CA -0.697 57.569 58.200 0.111 0.000 1.058 147 S CB 0.236 63.448 63.200 0.019 0.000 0.967 147 S HN 0.124 nan 8.310 nan 0.000 0.495 148 W N 1.702 123.015 121.300 0.022 0.000 2.532 148 W HA 0.471 5.130 4.660 -0.000 0.000 0.321 148 W C -0.105 176.484 176.519 0.117 0.000 1.037 148 W CA -0.536 56.848 57.345 0.065 0.000 1.220 148 W CB 1.730 31.218 29.460 0.046 0.000 1.361 148 W HN 0.474 nan 8.180 nan 0.000 0.468 149 T N 3.721 118.429 114.554 0.258 0.000 2.902 149 T HA 0.333 4.682 4.350 -0.000 0.000 0.283 149 T C -0.777 174.051 174.700 0.213 0.000 1.009 149 T CA -0.729 61.486 62.100 0.192 0.000 1.051 149 T CB 1.183 70.091 68.868 0.067 0.000 0.999 149 T HN 0.202 nan 8.240 nan 0.000 0.474 150 L N 3.422 124.710 121.223 0.109 0.000 2.363 150 L HA 0.269 4.609 4.340 -0.000 0.000 0.286 150 L C 1.300 178.092 176.870 -0.130 0.000 1.106 150 L CA 0.660 55.407 54.840 -0.156 0.000 0.859 150 L CB -0.302 41.672 42.059 -0.142 0.000 1.223 150 L HN 0.733 nan 8.230 nan 0.000 0.446 151 T N 1.393 115.867 114.554 -0.132 0.000 3.023 151 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 151 T C 0.543 175.186 174.700 -0.094 0.000 1.093 151 T CA 1.079 63.136 62.100 -0.072 0.000 1.129 151 T CB -0.057 68.801 68.868 -0.017 0.000 0.899 151 T HN 0.583 nan 8.240 nan 0.000 0.491 152 S N -0.461 115.145 115.700 -0.157 0.000 2.565 152 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 152 S C -2.026 172.465 174.600 -0.181 0.000 1.144 152 S CA -0.874 57.240 58.200 -0.142 0.000 0.849 152 S CB 1.456 64.586 63.200 -0.117 0.000 1.103 152 S HN 0.244 nan 8.310 nan 0.000 0.455 156 V N 1.172 121.126 119.914 0.067 0.000 2.358 156 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 156 V C 0.755 176.910 176.094 0.102 0.000 1.047 156 V CA 1.195 63.575 62.300 0.134 0.000 1.035 156 V CB -0.186 31.706 31.823 0.117 0.000 0.658 156 V HN 0.569 nan 8.190 nan 0.000 0.452 157 L N 0.475 121.748 121.223 0.083 0.000 2.488 157 L HA 0.355 4.695 4.340 -0.000 0.000 0.250 157 L C 1.387 178.284 176.870 0.046 0.000 1.280 157 L CA 0.241 55.119 54.840 0.064 0.000 0.929 157 L CB 0.935 43.045 42.059 0.086 0.000 1.200 157 L HN 0.197 nan 8.230 nan 0.000 0.495 158 S N 2.324 118.044 115.700 0.033 0.000 2.512 158 S HA -0.024 4.445 4.470 -0.000 0.000 0.253 158 S C 0.679 175.288 174.600 0.015 0.000 0.984 158 S CA 0.858 59.071 58.200 0.021 0.000 0.962 158 S CB -0.843 62.369 63.200 0.020 0.000 0.747 158 S HN 0.515 nan 8.310 nan 0.000 0.525 159 I N 2.670 123.251 120.570 0.018 0.000 2.503 159 I HA 0.365 4.535 4.170 -0.000 0.000 0.282 159 I C -2.349 173.778 176.117 0.017 0.000 1.059 159 I CA -2.150 59.157 61.300 0.012 0.000 1.081 159 I CB 1.877 39.881 38.000 0.006 0.000 1.210 159 I HN 0.009 nan 8.210 nan 0.000 0.450 167 S N -0.913 114.776 115.700 -0.020 0.000 2.570 167 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 167 S C -1.458 173.014 174.600 -0.213 0.000 1.149 167 S CA -0.682 57.420 58.200 -0.163 0.000 0.837 167 S CB 3.283 66.409 63.200 -0.125 0.000 1.124 167 S HN 0.112 nan 8.310 nan 0.000 0.465 168 D N -0.442 119.626 120.400 -0.554 0.000 2.655 168 D HA 0.691 5.330 4.640 -0.000 0.000 0.229 168 D C -1.940 173.836 176.300 -0.873 0.000 1.229 168 D CA -0.278 53.454 54.000 -0.447 0.000 0.807 168 D CB 1.871 42.571 40.800 -0.166 0.000 1.514 168 D HN 0.450 nan 8.370 nan 0.000 0.444 169 F N 0.293 120.079 119.950 -0.274 0.000 2.601 169 F HA 0.579 5.106 4.527 -0.000 0.000 0.309 169 F C -0.262 175.524 175.800 -0.022 0.000 1.089 169 F CA -0.582 57.316 58.000 -0.170 0.000 0.940 169 F CB 1.821 40.688 39.000 -0.223 0.000 1.273 169 F HN 0.253 nan 8.300 nan 0.000 0.450 170 C N 2.471 121.846 119.300 0.125 0.000 3.090 170 C HA 0.859 5.319 4.460 -0.000 0.000 0.305 170 C C -0.823 174.207 174.990 0.067 0.000 1.292 170 C CA -1.189 57.886 59.018 0.095 0.000 1.482 170 C CB 1.950 29.720 27.740 0.049 0.000 1.897 170 C HN 0.710 nan 8.230 nan 0.000 0.469 171 L N 1.413 122.676 121.223 0.067 0.000 2.393 171 L HA 0.810 5.150 4.340 -0.000 0.000 0.260 171 L C -0.402 176.516 176.870 0.080 0.000 1.002 171 L CA -0.125 54.725 54.840 0.018 0.000 0.818 171 L CB 2.065 44.103 42.059 -0.035 0.000 1.369 171 L HN 0.712 nan 8.230 nan 0.000 0.412 172 S N 0.655 116.396 115.700 0.068 0.000 2.550 172 S HA 0.364 4.834 4.470 -0.000 0.000 0.274 172 S C -1.436 173.285 174.600 0.201 0.000 1.110 172 S CA -0.649 57.684 58.200 0.222 0.000 1.013 172 S CB 0.473 63.868 63.200 0.324 0.000 1.152 172 S HN 0.437 nan 8.310 nan 0.000 0.450 173 W N 2.564 123.917 121.300 0.088 0.000 2.049 173 W HA 0.429 5.089 4.660 -0.000 0.000 0.356 173 W C 1.006 177.286 176.519 -0.397 0.000 1.323 173 W CA -0.396 56.891 57.345 -0.096 0.000 1.336 173 W CB 0.300 29.727 29.460 -0.055 0.000 1.176 173 W HN 0.655 nan 8.180 nan 0.000 0.623 174 C N 4.205 123.192 119.300 -0.522 0.000 2.303 174 C HA 0.268 4.727 4.460 -0.000 0.000 0.341 174 C C -0.860 173.921 174.990 -0.349 0.000 1.244 174 C CA -2.035 56.265 59.018 -1.197 0.000 1.765 174 C CB -0.408 26.512 27.740 -1.366 0.000 2.379 174 C HN 0.436 nan 8.230 nan 0.000 0.530 175 P HA -0.092 nan 4.420 nan 0.000 0.214 175 P C 0.650 177.940 177.300 -0.015 0.000 1.163 175 P CA 0.947 64.042 63.100 -0.008 0.000 0.883 175 P CB -0.075 31.651 31.700 0.044 0.000 0.788 176 S N -0.001 115.672 115.700 -0.044 0.000 3.298 176 S HA -0.151 4.319 4.470 -0.000 0.000 0.389 176 S C 1.558 176.006 174.600 -0.253 0.000 1.186 176 S CA 0.005 58.168 58.200 -0.062 0.000 1.034 176 S CB -0.137 63.080 63.200 0.029 0.000 0.735 176 S HN 0.160 nan 8.310 nan 0.000 0.510 177 R N 4.015 124.174 120.500 -0.568 0.000 2.153 177 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 177 R C 0.346 176.150 176.300 -0.825 0.000 1.072 177 R CA 1.214 56.519 56.100 -1.326 0.000 0.990 177 R CB -0.250 29.320 30.300 -1.215 0.000 0.889 177 R HN 0.595 nan 8.270 nan 0.000 0.452 178 F N 1.547 121.370 119.950 -0.212 0.000 2.954 178 F HA 0.383 4.910 4.527 -0.001 0.000 0.300 178 F C -0.001 175.785 175.800 -0.024 0.000 1.206 178 F CA -0.304 57.646 58.000 -0.084 0.000 1.345 178 F CB 0.379 39.354 39.000 -0.043 0.000 1.206 178 F HN -0.034 nan 8.300 nan 0.000 0.537 179 S N 0.925 116.676 115.700 0.086 0.000 2.535 179 S HA 0.420 4.890 4.470 -0.000 0.000 0.272 179 S C -2.869 171.799 174.600 0.114 0.000 1.149 179 S CA -1.349 56.921 58.200 0.117 0.000 0.888 179 S CB 1.364 64.634 63.200 0.116 0.000 1.110 179 S HN -0.019 nan 8.310 nan 0.000 0.463 180 P HA 0.007 nan 4.420 nan 0.000 0.260 180 P C -0.283 177.089 177.300 0.119 0.000 1.172 180 P CA 0.149 63.323 63.100 0.124 0.000 0.760 180 P CB 0.129 31.903 31.700 0.124 0.000 0.773 181 E N 4.348 124.624 120.200 0.127 0.000 2.652 181 E HA -0.074 4.276 4.350 -0.000 0.000 0.255 181 E C -0.232 176.446 176.600 0.131 0.000 0.952 181 E CA 0.424 56.902 56.400 0.130 0.000 0.947 181 E CB 0.133 29.903 29.700 0.116 0.000 0.912 181 E HN 0.477 nan 8.360 nan 0.000 0.489 182 K N 2.695 123.157 120.400 0.105 0.000 2.610 182 K HA 0.434 4.753 4.320 -0.000 0.000 0.278 182 K C -1.658 174.882 176.600 -0.100 0.000 0.964 182 K CA -0.964 55.353 56.287 0.051 0.000 0.859 182 K CB 0.693 33.241 32.500 0.081 0.000 1.434 182 K HN 0.299 nan 8.250 nan 0.000 0.410 183 L N -1.782 119.394 121.223 -0.078 0.000 2.415 183 L HA 0.925 5.265 4.340 -0.000 0.000 0.256 183 L C -1.091 175.869 176.870 0.150 0.000 1.010 183 L CA -0.917 53.822 54.840 -0.170 0.000 0.826 183 L CB 1.714 43.336 42.059 -0.729 0.000 1.405 183 L HN 0.863 nan 8.230 nan 0.000 0.410 184 A N 1.310 124.304 122.820 0.291 0.000 2.312 184 A HA 0.916 5.236 4.320 -0.000 0.000 0.326 184 A C -0.758 176.888 177.584 0.102 0.000 1.172 184 A CA -0.628 51.577 52.037 0.280 0.000 0.821 184 A CB 1.375 20.573 19.000 0.330 0.000 1.166 184 A HN 0.756 nan 8.150 nan 0.000 0.493 185 V N 1.655 121.622 119.914 0.088 0.000 2.709 185 V HA 0.660 4.779 4.120 -0.000 0.000 0.308 185 V C -0.040 176.053 176.094 -0.001 0.000 1.062 185 V CA -0.293 62.035 62.300 0.046 0.000 0.901 185 V CB 2.111 33.985 31.823 0.086 0.000 1.003 185 V HN 1.147 nan 8.190 nan 0.000 0.425 186 S N 3.086 118.767 115.700 -0.032 0.000 2.519 186 S HA 0.901 5.370 4.470 -0.000 0.000 0.309 186 S C -0.573 173.937 174.600 -0.150 0.000 1.100 186 S CA -0.239 57.882 58.200 -0.131 0.000 1.059 186 S CB 1.823 64.908 63.200 -0.191 0.000 1.008 186 S HN 1.487 nan 8.310 nan 0.000 0.478 187 A N 4.768 127.453 122.820 -0.224 0.000 2.375 187 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 187 A C 0.540 177.834 177.584 -0.483 0.000 1.160 187 A CA -0.810 50.977 52.037 -0.416 0.000 0.747 187 A CB -0.114 18.851 19.000 -0.059 0.000 1.170 187 A HN 1.370 nan 8.150 nan 0.000 0.458 188 L N 0.056 120.852 121.223 -0.712 0.000 5.712 188 L HA -0.403 3.937 4.340 -0.000 0.000 0.053 188 L C 2.211 178.891 176.870 -0.316 0.000 2.787 188 L CA 2.023 56.587 54.840 -0.459 0.000 1.527 188 L CB -0.843 41.021 42.059 -0.326 0.000 2.908 188 L HN 0.951 nan 8.230 nan 0.000 0.994 189 E N 0.124 120.192 120.200 -0.220 0.000 2.400 189 E HA 0.055 4.404 4.350 -0.000 0.000 0.195 189 E C 0.441 176.939 176.600 -0.170 0.000 1.012 189 E CA -0.068 56.236 56.400 -0.160 0.000 0.875 189 E CB 0.121 29.769 29.700 -0.087 0.000 0.859 189 E HN 0.395 nan 8.360 nan 0.000 0.498 190 Q N 0.958 120.653 119.800 -0.176 0.000 2.354 190 Q HA 0.455 4.795 4.340 -0.000 0.000 0.244 190 Q C -0.589 175.277 176.000 -0.224 0.000 0.969 190 Q CA 0.072 55.783 55.803 -0.152 0.000 0.885 190 Q CB 1.648 30.325 28.738 -0.101 0.000 1.241 190 Q HN 0.286 nan 8.270 nan 0.000 0.461 191 A N 2.938 125.633 122.820 -0.208 0.000 2.679 191 A HA 0.514 4.834 4.320 -0.000 0.000 0.288 191 A C -0.493 176.985 177.584 -0.177 0.000 1.160 191 A CA -0.658 51.228 52.037 -0.251 0.000 0.763 191 A CB 0.190 18.926 19.000 -0.439 0.000 1.270 191 A HN 0.652 nan 8.150 nan 0.000 0.417 192 I N -0.568 119.944 120.570 -0.098 0.000 2.693 192 I HA 0.790 4.960 4.170 -0.000 0.000 0.303 192 I C -0.876 175.219 176.117 -0.037 0.000 1.025 192 I CA -1.252 59.989 61.300 -0.098 0.000 1.086 192 I CB 1.920 39.844 38.000 -0.127 0.000 1.268 192 I HN 0.380 nan 8.210 nan 0.000 0.440 193 I N 3.905 124.427 120.570 -0.079 0.000 2.412 193 I HA 0.378 4.547 4.170 -0.000 0.000 0.296 193 I C -1.165 174.911 176.117 -0.068 0.000 0.987 193 I CA -0.612 60.723 61.300 0.058 0.000 1.180 193 I CB 1.596 39.666 38.000 0.117 0.000 1.340 193 I HN 0.493 nan 8.210 nan 0.000 0.455 194 Y N 4.138 124.474 120.300 0.061 0.000 2.377 194 Y HA 0.472 5.022 4.550 -0.000 0.000 0.339 194 Y C 0.021 175.955 175.900 0.057 0.000 1.011 194 Y CA -0.444 57.675 58.100 0.031 0.000 1.093 194 Y CB 1.755 40.189 38.460 -0.043 0.000 1.201 194 Y HN 0.466 nan 8.280 nan 0.000 0.455 195 Q N 2.301 122.217 119.800 0.193 0.000 2.375 195 Q HA 0.503 4.843 4.340 -0.000 0.000 0.271 195 Q C -1.067 175.033 176.000 0.166 0.000 1.074 195 Q CA -1.387 54.519 55.803 0.171 0.000 0.808 195 Q CB 1.505 30.338 28.738 0.158 0.000 1.327 195 Q HN 0.594 nan 8.270 nan 0.000 0.441 196 R N 1.735 122.321 120.500 0.143 0.000 2.404 196 R HA 0.292 4.631 4.340 -0.000 0.000 0.315 196 R C -0.041 176.354 176.300 0.160 0.000 1.032 196 R CA 0.622 56.794 56.100 0.120 0.000 0.992 196 R CB 0.276 30.639 30.300 0.105 0.000 0.959 196 R HN 0.708 nan 8.270 nan 0.000 0.428 197 G N 2.439 111.376 108.800 0.227 0.000 2.634 197 G HA2 0.037 3.996 3.960 -0.000 0.000 0.255 197 G HA3 0.037 3.996 3.960 -0.000 0.000 0.255 197 G C 0.026 175.034 174.900 0.180 0.000 1.205 197 G CA -0.552 44.748 45.100 0.333 0.000 0.884 197 G HN 0.700 nan 8.290 nan 0.000 0.549 198 K N -0.108 120.373 120.400 0.135 0.000 2.362 198 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 198 K C 1.359 178.012 176.600 0.088 0.000 1.046 198 K CA 1.203 57.544 56.287 0.091 0.000 0.952 198 K CB 0.160 32.698 32.500 0.064 0.000 0.753 198 K HN 0.682 nan 8.250 nan 0.000 0.466 199 D N -0.468 120.004 120.400 0.121 0.000 2.328 199 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 199 D C 1.146 177.497 176.300 0.085 0.000 1.066 199 D CA 0.758 54.821 54.000 0.106 0.000 0.861 199 D CB 0.315 41.200 40.800 0.140 0.000 0.912 199 D HN 0.273 nan 8.370 nan 0.000 0.521 200 G N 0.661 109.507 108.800 0.077 0.000 2.234 200 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 200 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 200 G C 0.361 175.269 174.900 0.013 0.000 0.987 200 G CA 0.416 45.541 45.100 0.043 0.000 0.625 200 G HN 0.465 nan 8.290 nan 0.000 0.532 201 K N -0.172 120.224 120.400 -0.008 0.000 2.148 201 K HA 0.751 5.071 4.320 -0.000 0.000 0.239 201 K C 0.453 176.886 176.600 -0.277 0.000 1.018 201 K CA -0.818 55.387 56.287 -0.135 0.000 0.923 201 K CB 1.118 33.515 32.500 -0.171 0.000 1.117 201 K HN 0.127 nan 8.250 nan 0.000 0.477 202 L N 1.732 122.766 121.223 -0.314 0.000 2.379 202 L HA 0.320 4.659 4.340 -0.000 0.000 0.269 202 L C -0.147 176.459 176.870 -0.440 0.000 1.084 202 L CA -0.456 54.261 54.840 -0.206 0.000 0.802 202 L CB 0.683 42.719 42.059 -0.038 0.000 1.175 202 L HN 0.521 nan 8.230 nan 0.000 0.448 203 H N 0.742 119.928 119.070 0.193 0.000 2.996 203 H HA 0.236 4.792 4.556 -0.000 0.000 0.368 203 H C -1.004 174.291 175.328 -0.056 0.000 1.185 203 H CA -0.642 55.461 56.048 0.092 0.000 1.160 203 H CB 2.234 32.024 29.762 0.047 0.000 1.820 203 H HN 0.165 nan 8.280 nan 0.000 0.547 204 V N 2.205 122.062 119.914 -0.095 0.000 2.381 204 V HA 0.107 4.226 4.120 -0.000 0.000 0.257 204 V C 1.330 177.332 176.094 -0.153 0.000 1.057 204 V CA 0.358 62.424 62.300 -0.391 0.000 1.013 204 V CB 0.001 31.604 31.823 -0.367 0.000 1.069 204 V HN 0.937 nan 8.190 nan 0.000 0.484 205 A N 3.883 126.638 122.820 -0.109 0.000 2.021 205 A HA 0.680 5.000 4.320 -0.000 0.000 0.216 205 A C 1.112 178.681 177.584 -0.025 0.000 1.163 205 A CA 1.061 53.088 52.037 -0.017 0.000 0.676 205 A CB 0.142 19.174 19.000 0.052 0.000 0.818 205 A HN 1.212 nan 8.150 nan 0.000 0.453 206 A N -1.392 121.390 122.820 -0.063 0.000 2.511 206 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 206 A C -1.279 176.253 177.584 -0.086 0.000 1.098 206 A CA -0.709 51.299 52.037 -0.049 0.000 0.643 206 A CB 0.779 19.774 19.000 -0.009 0.000 1.302 206 A HN 0.095 nan 8.150 nan 0.000 0.446 207 K N 0.159 120.517 120.400 -0.071 0.000 2.498 207 K HA 0.598 4.918 4.320 -0.000 0.000 0.254 207 K C -1.612 174.926 176.600 -0.104 0.000 0.933 207 K CA -0.526 55.704 56.287 -0.095 0.000 0.806 207 K CB 2.240 34.701 32.500 -0.065 0.000 1.301 207 K HN 0.532 nan 8.250 nan 0.000 0.432 208 L N 4.510 125.601 121.223 -0.220 0.000 2.264 208 L HA 0.393 4.733 4.340 -0.000 0.000 0.287 208 L C -2.041 174.821 176.870 -0.013 0.000 1.039 208 L CA -1.780 52.816 54.840 -0.406 0.000 0.829 208 L CB 0.571 41.900 42.059 -1.217 0.000 1.211 208 L HN 0.333 nan 8.230 nan 0.000 0.427 209 P HA 0.377 nan 4.420 nan 0.000 0.281 209 P C 0.536 177.945 177.300 0.182 0.000 1.264 209 P CA 0.034 63.242 63.100 0.181 0.000 0.824 209 P CB 2.290 34.056 31.700 0.109 0.000 1.092 210 G N -0.025 108.809 108.800 0.057 0.000 2.307 210 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.210 210 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.210 210 G C -0.178 174.644 174.900 -0.130 0.000 1.005 210 G CA -0.319 44.742 45.100 -0.066 0.000 0.634 210 G HN 0.678 nan 8.290 nan 0.000 0.496 211 H N 1.695 120.780 119.070 0.025 0.000 3.091 211 H HA 0.428 4.983 4.556 -0.000 0.000 0.289 211 H C 1.295 176.598 175.328 -0.043 0.000 0.995 211 H CA 0.828 56.865 56.048 -0.020 0.000 1.461 211 H CB 0.848 30.581 29.762 -0.048 0.000 1.510 211 H HN 0.293 nan 8.280 nan 0.000 0.546 212 K N 2.081 122.495 120.400 0.024 0.000 2.404 212 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 212 K C 0.153 176.743 176.600 -0.016 0.000 1.023 212 K CA 0.289 56.572 56.287 -0.006 0.000 1.094 212 K CB 0.394 32.877 32.500 -0.027 0.000 0.841 212 K HN 0.678 nan 8.250 nan 0.000 0.523 213 S N -1.101 114.591 115.700 -0.014 0.000 2.680 213 S HA 0.234 4.704 4.470 -0.000 0.000 0.276 213 S C -0.877 173.670 174.600 -0.088 0.000 1.189 213 S CA -1.069 57.098 58.200 -0.055 0.000 0.909 213 S CB 0.331 63.492 63.200 -0.065 0.000 1.227 213 S HN 0.025 nan 8.310 nan 0.000 0.501 214 L N 1.425 122.566 121.223 -0.135 0.000 2.667 214 L HA 0.152 4.491 4.340 -0.000 0.000 0.278 214 L C -0.258 176.483 176.870 -0.214 0.000 1.217 214 L CA 0.265 54.988 54.840 -0.195 0.000 0.935 214 L CB -0.519 41.415 42.059 -0.208 0.000 1.193 214 L HN 0.483 nan 8.230 nan 0.000 0.493 215 I N 5.160 125.583 120.570 -0.246 0.000 2.322 215 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 215 I C 1.201 177.182 176.117 -0.226 0.000 1.060 215 I CA -0.391 60.763 61.300 -0.244 0.000 1.309 215 I CB 0.916 38.709 38.000 -0.344 0.000 1.415 215 I HN 0.632 nan 8.210 nan 0.000 0.492 216 R N 2.990 123.351 120.500 -0.232 0.000 2.161 216 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 216 R C 0.491 176.759 176.300 -0.053 0.000 1.055 216 R CA 0.359 56.333 56.100 -0.210 0.000 0.996 216 R CB -0.057 29.976 30.300 -0.446 0.000 0.901 216 R HN 0.638 nan 8.270 nan 0.000 0.456 217 S N 0.011 115.679 115.700 -0.053 0.000 2.548 217 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 217 S C -1.141 173.465 174.600 0.010 0.000 1.150 217 S CA -0.943 57.266 58.200 0.014 0.000 0.907 217 S CB 0.852 64.085 63.200 0.056 0.000 1.108 217 S HN 0.216 nan 8.310 nan 0.000 0.459 218 I N 1.179 121.776 120.570 0.045 0.000 2.582 218 I HA 0.865 5.034 4.170 -0.000 0.000 0.292 218 I C -0.836 175.380 176.117 0.165 0.000 1.066 218 I CA -0.478 60.863 61.300 0.068 0.000 1.053 218 I CB 2.121 40.129 38.000 0.014 0.000 1.241 218 I HN 0.524 nan 8.210 nan 0.000 0.421 219 S N 6.268 122.117 115.700 0.248 0.000 2.594 219 S HA 0.403 4.872 4.470 -0.000 0.000 0.296 219 S C -1.456 173.478 174.600 0.557 0.000 1.124 219 S CA -0.447 58.002 58.200 0.415 0.000 1.011 219 S CB 1.347 64.814 63.200 0.445 0.000 1.016 219 S HN 0.715 nan 8.310 nan 0.000 0.485 220 W N 5.564 127.027 121.300 0.271 0.000 2.322 220 W HA 0.603 5.263 4.660 -0.000 0.000 0.307 220 W C 0.039 176.525 176.519 -0.056 0.000 1.220 220 W CA -1.023 56.398 57.345 0.127 0.000 1.210 220 W CB 0.749 30.278 29.460 0.115 0.000 1.223 220 W HN 0.826 nan 8.180 nan 0.000 0.511 221 A N 8.298 130.988 122.820 -0.217 0.000 2.340 221 A HA 0.521 4.841 4.320 -0.000 0.000 0.268 221 A C -2.330 175.148 177.584 -0.177 0.000 1.100 221 A CA -1.336 50.242 52.037 -0.765 0.000 0.803 221 A CB 0.059 17.787 19.000 -2.119 0.000 1.043 221 A HN 0.397 nan 8.150 nan 0.000 0.488 222 P HA 0.079 nan 4.420 nan 0.000 0.268 222 P C 0.348 177.597 177.300 -0.086 0.000 1.204 222 P CA 0.281 63.369 63.100 -0.020 0.000 0.768 222 P CB 0.832 32.543 31.700 0.018 0.000 0.842 223 S N 2.137 117.811 115.700 -0.043 0.000 2.573 223 S HA 0.220 4.690 4.470 -0.000 0.000 0.244 223 S C 0.535 175.087 174.600 -0.080 0.000 0.984 223 S CA -0.487 57.644 58.200 -0.116 0.000 1.001 223 S CB -0.920 62.222 63.200 -0.098 0.000 0.788 223 S HN 0.290 nan 8.310 nan 0.000 0.456 224 I N 2.646 123.200 120.570 -0.026 0.000 2.769 224 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 224 I C 1.502 177.610 176.117 -0.016 0.000 1.173 224 I CA 1.245 62.551 61.300 0.011 0.000 1.389 224 I CB -0.321 37.699 38.000 0.034 0.000 1.404 224 I HN 0.647 nan 8.210 nan 0.000 0.544 225 G N 5.585 114.380 108.800 -0.008 0.000 2.238 225 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 225 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 225 G C 0.288 175.197 174.900 0.016 0.000 0.996 225 G CA -0.345 44.759 45.100 0.007 0.000 0.632 225 G HN 0.590 nan 8.290 nan 0.000 0.503 226 R N -0.606 119.832 120.500 -0.104 0.000 2.950 226 R HA 0.703 5.043 4.340 -0.000 0.000 0.253 226 R C 1.079 177.336 176.300 -0.071 0.000 1.168 226 R CA -0.498 55.477 56.100 -0.209 0.000 1.014 226 R CB 0.136 29.852 30.300 -0.972 0.000 1.228 226 R HN 0.578 nan 8.270 nan 0.000 0.487 227 W N -0.329 120.885 121.300 -0.144 0.000 2.735 227 W HA 0.220 4.879 4.660 -0.001 0.000 0.264 227 W C 0.254 176.790 176.519 0.029 0.000 1.233 227 W CA -0.477 56.863 57.345 -0.009 0.000 1.408 227 W CB -0.352 29.158 29.460 0.084 0.000 1.038 227 W HN 0.451 nan 8.180 nan 0.000 0.603 228 Y N 1.299 121.275 120.300 -0.541 0.000 2.326 228 Y HA 0.596 5.146 4.550 -0.000 0.000 0.324 228 Y C 0.447 176.256 175.900 -0.151 0.000 1.291 228 Y CA -1.687 56.233 58.100 -0.299 0.000 1.348 228 Y CB 0.178 38.359 38.460 -0.464 0.000 1.294 228 Y HN -0.144 nan 8.280 nan 0.000 0.525 229 Q N 1.898 121.739 119.800 0.068 0.000 2.226 229 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 229 Q C -1.186 174.798 176.000 -0.027 0.000 0.962 229 Q CA -0.705 55.134 55.803 0.060 0.000 0.887 229 Q CB 2.405 31.312 28.738 0.282 0.000 1.282 229 Q HN 0.849 nan 8.270 nan 0.000 0.449 230 L N 3.115 124.227 121.223 -0.185 0.000 2.406 230 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 230 L C -0.502 176.157 176.870 -0.352 0.000 0.980 230 L CA -0.733 54.000 54.840 -0.179 0.000 0.831 230 L CB 1.582 43.568 42.059 -0.122 0.000 1.253 230 L HN 0.597 nan 8.230 nan 0.000 0.406 231 I N 1.117 121.544 120.570 -0.238 0.000 2.468 231 I HA 0.795 4.965 4.170 -0.000 0.000 0.285 231 I C -0.487 175.717 176.117 0.145 0.000 1.039 231 I CA -0.458 60.744 61.300 -0.164 0.000 1.074 231 I CB 1.869 39.483 38.000 -0.643 0.000 1.228 231 I HN 0.559 nan 8.210 nan 0.000 0.436 232 A N 4.642 127.681 122.820 0.364 0.000 2.293 232 A HA 0.863 5.183 4.320 -0.000 0.000 0.302 232 A C 0.154 177.808 177.584 0.116 0.000 1.119 232 A CA -0.152 52.000 52.037 0.191 0.000 0.823 232 A CB 1.026 20.021 19.000 -0.009 0.000 1.097 232 A HN 0.889 nan 8.150 nan 0.000 0.491 233 T N -1.266 113.345 114.554 0.096 0.000 2.912 233 T HA 0.665 5.014 4.350 -0.000 0.000 0.299 233 T C -0.251 174.479 174.700 0.050 0.000 1.052 233 T CA 0.011 62.159 62.100 0.080 0.000 0.996 233 T CB 1.604 70.567 68.868 0.157 0.000 1.070 233 T HN 1.384 nan 8.240 nan 0.000 0.465 234 G N 0.870 109.670 108.800 -0.001 0.000 2.468 234 G HA2 0.532 4.491 3.960 -0.000 0.000 0.315 234 G HA3 0.532 4.491 3.960 -0.000 0.000 0.315 234 G C -0.228 174.626 174.900 -0.076 0.000 1.203 234 G CA -0.617 44.459 45.100 -0.039 0.000 0.962 234 G HN 1.053 nan 8.290 nan 0.000 0.476 235 C N 3.020 122.292 119.300 -0.045 0.000 2.351 235 C HA 0.530 4.990 4.460 -0.000 0.000 0.359 235 C C 1.968 176.852 174.990 -0.177 0.000 1.193 235 C CA -0.714 58.262 59.018 -0.071 0.000 2.270 235 C CB 1.485 29.270 27.740 0.075 0.000 2.369 235 C HN 0.896 nan 8.230 nan 0.000 0.553 236 K N 0.919 121.183 120.400 -0.226 0.000 2.365 236 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 236 K C 0.852 177.363 176.600 -0.150 0.000 1.045 236 K CA 1.810 57.933 56.287 -0.274 0.000 0.962 236 K CB -0.092 32.247 32.500 -0.268 0.000 0.759 236 K HN 0.866 nan 8.250 nan 0.000 0.469 237 D N -0.718 119.625 120.400 -0.095 0.000 2.323 237 D HA 0.050 4.690 4.640 -0.000 0.000 0.239 237 D C 0.914 177.191 176.300 -0.040 0.000 1.129 237 D CA 0.602 54.568 54.000 -0.057 0.000 0.865 237 D CB -0.014 40.761 40.800 -0.043 0.000 0.913 237 D HN 0.315 nan 8.370 nan 0.000 0.517 238 G N 0.045 108.819 108.800 -0.044 0.000 2.184 238 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 238 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 238 G C 0.227 175.145 174.900 0.029 0.000 0.975 238 G CA -0.011 45.091 45.100 0.004 0.000 0.642 238 G HN 0.503 nan 8.290 nan 0.000 0.536 239 R N -0.416 120.080 120.500 -0.007 0.000 2.589 239 R HA 0.680 5.020 4.340 -0.000 0.000 0.293 239 R C 0.133 176.419 176.300 -0.023 0.000 0.963 239 R CA -0.855 55.235 56.100 -0.016 0.000 0.905 239 R CB 1.403 31.661 30.300 -0.069 0.000 1.144 239 R HN 0.250 nan 8.270 nan 0.000 0.459 240 I N 2.961 123.507 120.570 -0.040 0.000 2.353 240 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 240 I C 0.093 176.113 176.117 -0.161 0.000 0.992 240 I CA -0.523 60.718 61.300 -0.098 0.000 1.268 240 I CB 1.219 39.098 38.000 -0.202 0.000 1.387 240 I HN 0.372 nan 8.210 nan 0.000 0.478 241 R N 6.541 126.982 120.500 -0.098 0.000 2.561 241 R HA 0.675 5.015 4.340 -0.000 0.000 0.297 241 R C -1.182 175.081 176.300 -0.062 0.000 0.969 241 R CA -0.702 55.318 56.100 -0.133 0.000 0.879 241 R CB 2.513 32.802 30.300 -0.018 0.000 1.178 241 R HN 0.545 nan 8.270 nan 0.000 0.445 242 I N 3.669 124.091 120.570 -0.247 0.000 2.382 242 I HA 0.324 4.493 4.170 -0.000 0.000 0.285 242 I C -0.863 175.154 176.117 -0.167 0.000 1.007 242 I CA -0.575 60.629 61.300 -0.160 0.000 1.142 242 I CB 0.840 38.583 38.000 -0.428 0.000 1.289 242 I HN 0.337 nan 8.210 nan 0.000 0.453 243 F N 5.232 125.113 119.950 -0.115 0.000 2.404 243 F HA 0.402 4.929 4.527 -0.001 0.000 0.339 243 F C 0.537 176.273 175.800 -0.106 0.000 1.105 243 F CA -0.720 57.213 58.000 -0.111 0.000 1.087 243 F CB 1.248 40.178 39.000 -0.117 0.000 1.143 243 F HN 0.309 nan 8.300 nan 0.000 0.491 244 K N 4.996 125.433 120.400 0.061 0.000 2.316 244 K HA 0.570 4.889 4.320 -0.000 0.000 0.267 244 K C -1.260 175.370 176.600 0.050 0.000 1.025 244 K CA -0.306 56.003 56.287 0.037 0.000 0.896 244 K CB 0.459 32.921 32.500 -0.063 0.000 1.124 244 K HN 0.649 nan 8.250 nan 0.000 0.451 245 I N 4.002 124.604 120.570 0.053 0.000 2.330 245 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 245 I C -0.501 175.699 176.117 0.138 0.000 1.001 245 I CA -0.618 60.723 61.300 0.068 0.000 1.193 245 I CB 1.902 39.906 38.000 0.007 0.000 1.345 245 I HN 0.487 nan 8.210 nan 0.000 0.461 246 T N 4.572 119.213 114.554 0.145 0.000 2.792 246 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 246 T C -0.438 174.367 174.700 0.176 0.000 0.990 246 T CA -0.866 61.355 62.100 0.201 0.000 0.960 246 T CB 1.201 70.198 68.868 0.215 0.000 0.939 246 T HN 0.622 nan 8.240 nan 0.000 0.439 247 E N 2.684 122.999 120.200 0.192 0.000 2.134 247 E HA 0.603 4.952 4.350 -0.000 0.000 0.278 247 E C -0.557 176.127 176.600 0.140 0.000 0.959 247 E CA -0.991 55.501 56.400 0.153 0.000 0.783 247 E CB 1.816 31.607 29.700 0.153 0.000 1.095 247 E HN 0.482 nan 8.360 nan 0.000 0.399 291 N N 1.030 119.762 118.700 0.053 0.000 2.454 291 N HA 0.309 5.049 4.740 -0.000 0.000 0.254 291 N C -0.619 174.932 175.510 0.068 0.000 1.228 291 N CA 0.163 53.244 53.050 0.052 0.000 0.900 291 N CB 0.028 38.536 38.487 0.034 0.000 1.089 291 N HN 0.399 nan 8.380 nan 0.000 0.449 292 L N 1.370 122.637 121.223 0.073 0.000 2.349 292 L HA 0.224 4.564 4.340 -0.000 0.000 0.275 292 L C 0.689 177.601 176.870 0.070 0.000 1.115 292 L CA -0.299 54.593 54.840 0.087 0.000 0.820 292 L CB 0.621 42.738 42.059 0.097 0.000 1.135 292 L HN 0.470 nan 8.230 nan 0.000 0.445 293 Q N 2.909 122.756 119.800 0.079 0.000 2.290 293 Q HA 0.500 4.839 4.340 -0.000 0.000 0.259 293 Q C -1.511 174.528 176.000 0.065 0.000 0.941 293 Q CA -0.627 55.215 55.803 0.065 0.000 0.912 293 Q CB 1.913 30.692 28.738 0.069 0.000 1.244 293 Q HN 0.487 nan 8.270 nan 0.000 0.441 294 V N 3.897 123.845 119.914 0.058 0.000 2.495 294 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 294 V C -0.467 175.661 176.094 0.057 0.000 1.031 294 V CA -0.661 61.685 62.300 0.077 0.000 0.871 294 V CB 1.678 33.564 31.823 0.105 0.000 0.988 294 V HN 0.853 nan 8.190 nan 0.000 0.432 295 E N 2.626 122.847 120.200 0.035 0.000 2.320 295 E HA 0.628 4.978 4.350 -0.000 0.000 0.264 295 E C -1.399 175.113 176.600 -0.147 0.000 0.923 295 E CA -1.096 55.277 56.400 -0.045 0.000 0.796 295 E CB 2.862 32.522 29.700 -0.066 0.000 1.262 295 E HN 0.492 nan 8.360 nan 0.000 0.428 296 L N 2.859 123.925 121.223 -0.262 0.000 2.337 296 L HA 0.268 4.607 4.340 -0.000 0.000 0.269 296 L C -0.163 176.506 176.870 -0.335 0.000 1.018 296 L CA 0.106 54.642 54.840 -0.507 0.000 0.876 296 L CB 0.196 41.935 42.059 -0.534 0.000 1.236 296 L HN 0.699 nan 8.230 nan 0.000 0.436 297 L N 1.226 122.284 121.223 -0.275 0.000 1.937 297 L HA 0.013 4.353 4.340 -0.000 0.000 0.213 297 L C 0.786 177.561 176.870 -0.159 0.000 1.077 297 L CA 1.022 55.776 54.840 -0.144 0.000 0.758 297 L CB -0.095 41.950 42.059 -0.023 0.000 0.888 297 L HN 0.595 nan 8.230 nan 0.000 0.433 298 S N -1.576 113.992 115.700 -0.220 0.000 2.648 298 S HA 0.433 4.902 4.470 -0.000 0.000 0.305 298 S C -0.743 173.588 174.600 -0.448 0.000 1.094 298 S CA -0.572 57.453 58.200 -0.291 0.000 0.983 298 S CB 2.360 65.471 63.200 -0.150 0.000 1.101 298 S HN 0.180 nan 8.310 nan 0.000 0.514 299 E N 1.046 120.874 120.200 -0.619 0.000 2.307 299 E HA 0.258 4.607 4.350 -0.000 0.000 0.280 299 E C -1.891 174.288 176.600 -0.703 0.000 0.900 299 E CA -0.454 55.636 56.400 -0.516 0.000 0.790 299 E CB 0.856 30.330 29.700 -0.376 0.000 1.261 299 E HN 0.691 nan 8.360 nan 0.000 0.405 300 H N 2.613 121.530 119.070 -0.255 0.000 2.637 300 H HA 0.200 4.756 4.556 -0.000 0.000 0.363 300 H C -0.386 174.898 175.328 -0.073 0.000 1.131 300 H CA -0.484 55.455 56.048 -0.181 0.000 1.183 300 H CB 1.862 31.392 29.762 -0.387 0.000 1.637 300 H HN 0.623 nan 8.280 nan 0.000 0.531 301 D N 0.662 121.129 120.400 0.112 0.000 2.469 301 D HA -0.023 4.616 4.640 -0.000 0.000 0.213 301 D C -0.094 176.277 176.300 0.118 0.000 1.135 301 D CA -0.095 53.959 54.000 0.090 0.000 0.834 301 D CB 0.254 41.078 40.800 0.040 0.000 1.009 301 D HN 0.305 nan 8.370 nan 0.000 0.507 302 D N 1.275 121.763 120.400 0.146 0.000 2.244 302 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 302 D C 1.681 177.968 176.300 -0.023 0.000 1.006 302 D CA 1.270 55.307 54.000 0.061 0.000 0.888 302 D CB -0.235 40.606 40.800 0.068 0.000 0.912 302 D HN 0.412 nan 8.370 nan 0.000 0.452 303 H N 0.157 119.308 119.070 0.134 0.000 2.462 303 H HA 0.030 4.586 4.556 -0.001 0.000 0.292 303 H C 0.321 175.691 175.328 0.070 0.000 1.049 303 H CA 0.903 57.011 56.048 0.100 0.000 1.334 303 H CB -0.026 29.799 29.762 0.106 0.000 1.404 303 H HN 0.086 nan 8.280 nan 0.000 0.544 304 N N 0.727 119.522 118.700 0.158 0.000 2.586 304 N HA -0.141 4.599 4.740 -0.000 0.000 0.282 304 N C 0.384 175.957 175.510 0.105 0.000 1.171 304 N CA 1.452 54.562 53.050 0.100 0.000 0.733 304 N CB -1.085 37.446 38.487 0.073 0.000 0.910 304 N HN 0.768 nan 8.380 nan 0.000 0.548 305 G N -0.082 108.772 108.800 0.090 0.000 2.339 305 G HA2 0.034 3.994 3.960 -0.000 0.000 0.381 305 G HA3 0.034 3.994 3.960 -0.000 0.000 0.381 305 G C -1.162 173.759 174.900 0.036 0.000 1.400 305 G CA -0.974 44.168 45.100 0.071 0.000 1.002 305 G HN 0.258 nan 8.290 nan 0.000 0.633 306 E N -0.734 119.455 120.200 -0.018 0.000 2.529 306 E HA 0.245 4.594 4.350 -0.000 0.000 0.259 306 E C 0.152 176.640 176.600 -0.188 0.000 0.966 306 E CA 0.127 56.411 56.400 -0.193 0.000 0.937 306 E CB 1.243 30.688 29.700 -0.426 0.000 0.923 306 E HN 0.332 nan 8.360 nan 0.000 0.468 307 V N 4.757 124.530 119.914 -0.235 0.000 2.320 307 V HA 0.007 4.127 4.120 -0.000 0.000 0.265 307 V C 0.169 176.136 176.094 -0.212 0.000 1.048 307 V CA -0.249 61.928 62.300 -0.206 0.000 0.865 307 V CB 0.066 31.818 31.823 -0.118 0.000 1.043 307 V HN 0.801 nan 8.190 nan 0.000 0.474 308 W N 2.630 123.863 121.300 -0.111 0.000 2.476 308 W HA 0.096 4.755 4.660 -0.001 0.000 0.281 308 W C 1.368 177.861 176.519 -0.043 0.000 1.230 308 W CA 0.653 57.962 57.345 -0.060 0.000 1.287 308 W CB 0.373 29.801 29.460 -0.054 0.000 1.108 308 W HN 0.546 nan 8.180 nan 0.000 0.567 309 S N -0.006 115.786 115.700 0.152 0.000 2.614 309 S HA 0.609 5.079 4.470 -0.000 0.000 0.288 309 S C -1.388 173.239 174.600 0.046 0.000 1.137 309 S CA -0.724 57.537 58.200 0.102 0.000 0.992 309 S CB 1.104 64.365 63.200 0.103 0.000 1.026 309 S HN -0.246 nan 8.310 nan 0.000 0.486 310 V N 4.552 124.485 119.914 0.033 0.000 2.483 310 V HA 0.780 4.899 4.120 -0.000 0.000 0.297 310 V C -0.195 175.891 176.094 -0.014 0.000 1.027 310 V CA -0.344 61.941 62.300 -0.025 0.000 0.855 310 V CB 1.607 33.393 31.823 -0.061 0.000 0.995 310 V HN 1.022 nan 8.190 nan 0.000 0.424 311 S N 3.965 119.633 115.700 -0.054 0.000 2.599 311 S HA 0.803 5.273 4.470 -0.000 0.000 0.287 311 S C -1.494 173.077 174.600 -0.049 0.000 1.105 311 S CA -0.737 57.487 58.200 0.039 0.000 0.899 311 S CB 1.823 65.101 63.200 0.130 0.000 1.100 311 S HN 0.492 nan 8.310 nan 0.000 0.482 312 W N 1.060 122.461 121.300 0.169 0.000 2.647 312 W HA 0.550 5.209 4.660 -0.000 0.000 0.353 312 W C 0.704 177.314 176.519 0.152 0.000 1.080 312 W CA -0.449 56.998 57.345 0.170 0.000 1.208 312 W CB 1.010 30.575 29.460 0.176 0.000 1.396 312 W HN 0.768 nan 8.180 nan 0.000 0.573 313 N N 0.858 119.858 118.700 0.501 0.000 2.235 313 N HA -0.062 4.677 4.740 -0.000 0.000 0.231 313 N C 0.795 176.445 175.510 0.233 0.000 1.330 313 N CA 0.062 53.294 53.050 0.304 0.000 0.898 313 N CB 0.491 39.160 38.487 0.305 0.000 1.151 313 N HN 0.512 nan 8.380 nan 0.000 0.472 314 L N 0.234 121.536 121.223 0.132 0.000 2.131 314 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 314 L C 1.785 178.699 176.870 0.072 0.000 1.087 314 L CA 2.238 57.118 54.840 0.067 0.000 0.767 314 L CB -1.446 40.607 42.059 -0.010 0.000 0.917 314 L HN 0.769 nan 8.230 nan 0.000 0.441 315 T N -3.614 110.992 114.554 0.086 0.000 3.107 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.249 315 T C 1.380 176.127 174.700 0.078 0.000 1.096 315 T CA 0.171 62.314 62.100 0.071 0.000 1.012 315 T CB -0.623 68.286 68.868 0.069 0.000 0.977 315 T HN 0.836 nan 8.240 nan 0.000 0.527 316 G N 0.597 109.480 108.800 0.138 0.000 2.273 316 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 316 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 316 G C 0.552 175.582 174.900 0.216 0.000 1.047 316 G CA 0.564 45.734 45.100 0.117 0.000 0.869 316 G HN 0.527 nan 8.290 nan 0.000 0.502 317 T N -0.561 114.162 114.554 0.282 0.000 3.023 317 T HA 0.381 4.730 4.350 -0.000 0.000 0.249 317 T C 1.086 175.999 174.700 0.355 0.000 1.050 317 T CA 0.820 63.073 62.100 0.255 0.000 1.088 317 T CB 0.236 69.198 68.868 0.157 0.000 0.946 317 T HN 0.432 nan 8.240 nan 0.000 0.480 318 I N 1.828 122.644 120.570 0.411 0.000 2.509 318 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 318 I C -1.328 175.010 176.117 0.369 0.000 1.020 318 I CA -1.194 60.323 61.300 0.362 0.000 1.088 318 I CB 2.312 40.444 38.000 0.220 0.000 1.267 318 I HN -0.004 nan 8.210 nan 0.000 0.430 319 L N 5.906 127.246 121.223 0.195 0.000 2.346 319 L HA 0.684 5.024 4.340 -0.000 0.000 0.274 319 L C -0.220 176.677 176.870 0.044 0.000 1.007 319 L CA 0.080 54.755 54.840 -0.276 0.000 0.818 319 L CB 1.945 43.535 42.059 -0.782 0.000 1.284 319 L HN 0.700 nan 8.230 nan 0.000 0.424 320 S N 2.166 117.834 115.700 -0.052 0.000 2.513 320 S HA 0.933 5.403 4.470 -0.000 0.000 0.299 320 S C -0.750 173.919 174.600 0.115 0.000 1.087 320 S CA -0.121 58.141 58.200 0.103 0.000 1.012 320 S CB 1.511 64.756 63.200 0.074 0.000 1.044 320 S HN 0.980 nan 8.310 nan 0.000 0.485 321 S N 1.261 117.121 115.700 0.267 0.000 2.547 321 S HA 0.898 5.368 4.470 -0.000 0.000 0.281 321 S C -0.604 174.114 174.600 0.196 0.000 1.118 321 S CA -0.791 57.565 58.200 0.259 0.000 0.947 321 S CB 1.326 64.829 63.200 0.505 0.000 1.053 321 S HN 1.644 nan 8.310 nan 0.000 0.482 322 A N 1.541 124.335 122.820 -0.042 0.000 2.435 322 A HA 1.049 5.369 4.320 -0.000 0.000 0.304 322 A C 0.141 177.564 177.584 -0.269 0.000 1.064 322 A CA -0.401 51.575 52.037 -0.101 0.000 0.727 322 A CB 1.503 20.512 19.000 0.014 0.000 1.284 322 A HN 1.759 nan 8.150 nan 0.000 0.415 323 G N -0.619 108.052 108.800 -0.215 0.000 2.731 323 G HA2 0.475 4.435 3.960 -0.000 0.000 0.309 323 G HA3 0.475 4.435 3.960 -0.000 0.000 0.309 323 G C -0.463 174.512 174.900 0.125 0.000 1.273 323 G CA 0.029 45.105 45.100 -0.040 0.000 0.798 323 G HN 0.405 nan 8.290 nan 0.000 0.509 324 D N 0.864 121.381 120.400 0.195 0.000 2.116 324 D HA -0.136 4.503 4.640 -0.000 0.000 0.193 324 D C 1.974 178.342 176.300 0.113 0.000 0.998 324 D CA 1.728 55.827 54.000 0.165 0.000 0.836 324 D CB -0.194 40.705 40.800 0.165 0.000 0.951 324 D HN 0.592 nan 8.370 nan 0.000 0.449 325 D N 0.654 121.138 120.400 0.140 0.000 2.417 325 D HA -0.101 4.539 4.640 -0.000 0.000 0.225 325 D C 1.330 177.689 176.300 0.100 0.000 0.983 325 D CA 1.174 55.251 54.000 0.127 0.000 0.949 325 D CB -0.751 40.152 40.800 0.172 0.000 0.879 325 D HN 0.303 nan 8.370 nan 0.000 0.520 326 G N 0.258 109.110 108.800 0.086 0.000 2.249 326 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 326 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 326 G C -0.053 174.884 174.900 0.061 0.000 1.036 326 G CA 0.549 45.678 45.100 0.049 0.000 0.824 326 G HN 0.546 nan 8.290 nan 0.000 0.504 327 K N -1.286 119.186 120.400 0.120 0.000 2.443 327 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 327 K C -0.656 176.065 176.600 0.202 0.000 0.972 327 K CA -1.011 55.352 56.287 0.127 0.000 0.833 327 K CB 2.978 35.546 32.500 0.113 0.000 1.317 327 K HN 0.046 nan 8.250 nan 0.000 0.441 328 V N 2.373 122.362 119.914 0.126 0.000 2.444 328 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 328 V C -0.528 175.596 176.094 0.050 0.000 1.022 328 V CA -0.853 61.524 62.300 0.129 0.000 0.850 328 V CB 1.477 33.336 31.823 0.060 0.000 0.992 328 V HN 0.644 nan 8.190 nan 0.000 0.426 329 R N 4.335 124.873 120.500 0.062 0.000 2.664 329 R HA 0.792 5.132 4.340 -0.000 0.000 0.286 329 R C -1.309 174.803 176.300 -0.314 0.000 0.967 329 R CA -0.757 55.190 56.100 -0.254 0.000 0.933 329 R CB 2.114 32.122 30.300 -0.487 0.000 1.146 329 R HN 0.550 nan 8.270 nan 0.000 0.468 330 L N 1.975 122.895 121.223 -0.506 0.000 2.346 330 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 330 L C -1.262 175.330 176.870 -0.462 0.000 1.006 330 L CA -0.767 53.901 54.840 -0.287 0.000 0.817 330 L CB 1.316 43.309 42.059 -0.109 0.000 1.272 330 L HN 0.498 nan 8.230 nan 0.000 0.421 331 W N 2.386 123.704 121.300 0.029 0.000 2.785 331 W HA 0.611 5.271 4.660 -0.001 0.000 0.333 331 W C -0.286 176.363 176.519 0.216 0.000 1.062 331 W CA -0.655 56.756 57.345 0.110 0.000 1.233 331 W CB 1.387 30.936 29.460 0.149 0.000 1.413 331 W HN 0.185 nan 8.180 nan 0.000 0.489 332 K N 1.387 121.984 120.400 0.329 0.000 2.258 332 K HA 0.893 5.213 4.320 -0.000 0.000 0.236 332 K C -0.538 175.950 176.600 -0.188 0.000 1.008 332 K CA -1.156 55.212 56.287 0.135 0.000 0.869 332 K CB 2.102 34.645 32.500 0.071 0.000 1.171 332 K HN 0.550 nan 8.250 nan 0.000 0.447 333 A N 0.816 123.360 122.820 -0.460 0.000 2.312 333 A HA 0.464 4.783 4.320 -0.000 0.000 0.328 333 A C 0.128 177.569 177.584 -0.237 0.000 1.158 333 A CA -0.520 51.065 52.037 -0.753 0.000 0.821 333 A CB 0.607 19.047 19.000 -0.933 0.000 1.170 333 A HN 0.741 nan 8.150 nan 0.000 0.490 334 T N -1.114 113.361 114.554 -0.132 0.000 2.810 334 T HA 0.248 4.597 4.350 -0.000 0.000 0.277 334 T C 0.900 175.648 174.700 0.081 0.000 0.973 334 T CA 0.088 62.198 62.100 0.016 0.000 0.949 334 T CB 0.091 68.993 68.868 0.056 0.000 1.075 334 T HN 0.499 nan 8.240 nan 0.000 0.537 335 Y N 1.045 121.338 120.300 -0.011 0.000 2.333 335 Y HA -0.057 4.492 4.550 -0.001 0.000 0.290 335 Y C 2.655 178.563 175.900 0.014 0.000 1.144 335 Y CA 1.648 59.753 58.100 0.008 0.000 1.228 335 Y CB -0.491 37.979 38.460 0.017 0.000 0.985 335 Y HN 0.747 nan 8.280 nan 0.000 0.542 336 S N -1.582 114.157 115.700 0.066 0.000 2.577 336 S HA 0.115 4.585 4.470 -0.000 0.000 0.219 336 S C 0.765 175.350 174.600 -0.024 0.000 0.962 336 S CA 0.388 58.586 58.200 -0.003 0.000 0.921 336 S CB -0.332 62.892 63.200 0.039 0.000 0.789 336 S HN 0.530 nan 8.310 nan 0.000 0.497 337 N N 0.873 119.554 118.700 -0.032 0.000 2.850 337 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 337 N C -0.418 175.122 175.510 0.050 0.000 1.060 337 N CA 1.246 54.271 53.050 -0.041 0.000 0.825 337 N CB -1.409 37.037 38.487 -0.068 0.000 1.132 337 N HN 0.896 nan 8.380 nan 0.000 0.564 338 E N -0.560 119.681 120.200 0.068 0.000 2.283 338 E HA 0.495 4.844 4.350 -0.000 0.000 0.271 338 E C -0.690 176.045 176.600 0.225 0.000 1.031 338 E CA -0.441 56.073 56.400 0.190 0.000 0.868 338 E CB 0.408 30.189 29.700 0.135 0.000 1.094 338 E HN 0.098 nan 8.360 nan 0.000 0.401 339 F N 2.400 122.459 119.950 0.181 0.000 2.404 339 F HA 0.443 4.969 4.527 -0.001 0.000 0.339 339 F C 0.369 176.358 175.800 0.314 0.000 1.105 339 F CA -0.554 57.593 58.000 0.245 0.000 1.087 339 F CB 1.515 40.641 39.000 0.210 0.000 1.143 339 F HN 0.327 nan 8.300 nan 0.000 0.491 340 K N 1.575 122.213 120.400 0.397 0.000 2.267 340 K HA 0.600 4.919 4.320 -0.000 0.000 0.246 340 K C -0.749 176.021 176.600 0.284 0.000 0.954 340 K CA -0.500 55.965 56.287 0.297 0.000 0.824 340 K CB 1.713 34.297 32.500 0.141 0.000 1.167 340 K HN 0.789 nan 8.250 nan 0.000 0.431 344 V N 1.761 121.577 119.914 -0.164 0.000 2.447 344 V HA 0.496 4.616 4.120 -0.000 0.000 0.292 344 V C -1.009 175.037 176.094 -0.080 0.000 1.021 344 V CA -0.460 61.751 62.300 -0.148 0.000 0.850 344 V CB 1.136 32.863 31.823 -0.160 0.000 1.005 344 V HN 0.841 nan 8.190 nan 0.000 0.426 345 I N 3.865 124.404 120.570 -0.053 0.000 2.315 345 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 345 I C 0.735 176.846 176.117 -0.010 0.000 1.006 345 I CA 0.450 61.735 61.300 -0.025 0.000 1.265 345 I CB 1.590 39.583 38.000 -0.012 0.000 1.387 345 I HN 0.507 nan 8.210 nan 0.000 0.475 346 T N 4.604 119.151 114.554 -0.011 0.000 2.934 346 T HA 0.553 4.902 4.350 -0.000 0.000 0.283 346 T C 0.799 175.497 174.700 -0.005 0.000 1.005 346 T CA -0.287 61.812 62.100 -0.002 0.000 1.041 346 T CB 1.784 70.648 68.868 -0.007 0.000 1.042 346 T HN 0.720 nan 8.240 nan 0.000 0.505 347 A N 1.268 124.086 122.820 -0.003 0.000 2.390 347 A HA 0.243 4.563 4.320 -0.000 0.000 0.225 347 A C 0.951 178.526 177.584 -0.015 0.000 1.232 347 A CA -0.106 51.922 52.037 -0.015 0.000 0.964 347 A CB 0.145 19.132 19.000 -0.021 0.000 1.064 347 A HN 0.700 nan 8.150 nan 0.000 0.525 348 Q N 0.255 120.051 119.800 -0.007 0.000 2.524 348 Q HA 0.181 4.521 4.340 -0.000 0.000 0.246 348 Q C -0.082 175.912 176.000 -0.009 0.000 1.063 348 Q CA 0.527 56.326 55.803 -0.007 0.000 0.945 348 Q CB 0.363 29.101 28.738 0.000 0.000 1.292 348 Q HN 0.616 nan 8.270 nan 0.000 0.518 349 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 349 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 349 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 349 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481