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 3ofr_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.058 52.037 0.034 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 0.388 120.325 119.914 0.038 0.000 2.769 2 V HA 0.978 5.098 4.120 -0.000 0.000 0.312 2 V C -0.586 175.529 176.094 0.035 0.000 1.058 2 V CA -0.584 61.741 62.300 0.041 0.000 0.952 2 V CB 1.690 33.541 31.823 0.046 0.000 1.019 2 V HN 1.571 nan 8.190 nan 0.000 0.445 3 V N 2.425 122.361 119.914 0.036 0.000 2.808 3 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 3 V C -0.269 175.846 176.094 0.035 0.000 1.099 3 V CA -1.069 61.250 62.300 0.031 0.000 0.920 3 V CB 1.543 33.382 31.823 0.027 0.000 1.014 3 V HN 1.045 nan 8.190 nan 0.000 0.425 4 K N 1.134 121.553 120.400 0.032 0.000 2.107 4 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 4 K C -0.734 175.882 176.600 0.027 0.000 1.012 4 K CA -0.395 55.913 56.287 0.034 0.000 0.920 4 K CB 0.993 33.513 32.500 0.033 0.000 1.033 4 K HN 0.713 nan 8.250 nan 0.000 0.478 5 C N 1.443 120.758 119.300 0.024 0.000 2.391 5 C HA 0.300 4.760 4.460 -0.000 0.000 0.339 5 C C 0.080 175.070 174.990 0.000 0.000 1.205 5 C CA -1.138 57.889 59.018 0.014 0.000 1.937 5 C CB 0.680 28.430 27.740 0.016 0.000 2.341 5 C HN 0.685 nan 8.230 nan 0.000 0.516 6 K N 3.022 123.421 120.400 -0.002 0.000 2.414 6 K HA 0.126 4.446 4.320 -0.000 0.000 0.272 6 K C -2.133 174.452 176.600 -0.025 0.000 0.993 6 K CA -0.449 55.831 56.287 -0.011 0.000 0.964 6 K CB 0.241 32.736 32.500 -0.007 0.000 0.925 6 K HN 0.473 nan 8.250 nan 0.000 0.487 7 P HA 0.041 nan 4.420 nan 0.000 0.212 7 P C 0.205 177.479 177.300 -0.043 0.000 1.816 7 P CA -0.137 62.925 63.100 -0.064 0.000 0.944 7 P CB -0.414 31.234 31.700 -0.086 0.000 1.896 8 T N -2.646 111.891 114.554 -0.027 0.000 3.051 8 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 8 T C 0.867 175.557 174.700 -0.017 0.000 1.127 8 T CA 0.362 62.452 62.100 -0.017 0.000 1.107 8 T CB -0.480 68.383 68.868 -0.008 0.000 0.898 8 T HN 0.422 nan 8.240 nan 0.000 0.517 9 S N -0.236 115.449 115.700 -0.025 0.000 2.596 9 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 9 S C -3.501 171.072 174.600 -0.045 0.000 1.155 9 S CA -1.857 56.328 58.200 -0.024 0.000 0.827 9 S CB 1.598 64.793 63.200 -0.008 0.000 1.130 9 S HN -0.067 nan 8.310 nan 0.000 0.467 10 P HA 0.457 nan 4.420 nan 0.000 0.275 10 P C 0.956 178.231 177.300 -0.042 0.000 1.227 10 P CA 0.965 64.030 63.100 -0.058 0.000 0.781 10 P CB 0.390 32.071 31.700 -0.032 0.000 0.906 11 G N 1.932 110.700 108.800 -0.053 0.000 2.159 11 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 11 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 11 G C 1.072 175.969 174.900 -0.005 0.000 0.977 11 G CA 0.346 45.438 45.100 -0.012 0.000 0.652 11 G HN 0.567 nan 8.290 nan 0.000 0.531 12 R N 0.243 120.726 120.500 -0.028 0.000 2.342 12 R HA 0.310 4.650 4.340 -0.000 0.000 0.204 12 R C 2.199 178.471 176.300 -0.047 0.000 0.882 12 R CA 1.017 57.112 56.100 -0.008 0.000 1.041 12 R CB -0.505 29.795 30.300 0.000 0.000 1.188 12 R HN 0.421 nan 8.270 nan 0.000 0.598 13 R N -0.694 119.725 120.500 -0.135 0.000 2.127 13 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 13 R C 0.520 176.670 176.300 -0.250 0.000 1.134 13 R CA 2.142 58.097 56.100 -0.242 0.000 0.975 13 R CB -0.281 29.767 30.300 -0.419 0.000 0.865 13 R HN 0.418 nan 8.270 nan 0.000 0.447 14 H N -0.990 118.085 119.070 0.008 0.000 2.652 14 H HA 0.247 4.803 4.556 -0.000 0.000 0.274 14 H C -0.151 175.185 175.328 0.013 0.000 1.021 14 H CA -0.522 55.530 56.048 0.006 0.000 1.187 14 H CB 0.920 30.681 29.762 -0.001 0.000 1.505 14 H HN -0.087 nan 8.280 nan 0.000 0.530 15 V N 1.910 121.882 119.914 0.096 0.000 2.763 15 V HA -0.027 4.093 4.120 -0.000 0.000 0.306 15 V C 0.177 176.316 176.094 0.075 0.000 1.059 15 V CA 0.252 62.602 62.300 0.083 0.000 1.138 15 V CB 1.416 33.282 31.823 0.072 0.000 0.940 15 V HN 0.054 nan 8.190 nan 0.000 0.489 16 V N 6.146 126.104 119.914 0.073 0.000 2.385 16 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 16 V C 0.116 176.251 176.094 0.067 0.000 1.012 16 V CA -0.970 61.368 62.300 0.063 0.000 0.832 16 V CB 1.397 33.253 31.823 0.055 0.000 1.028 16 V HN 0.785 nan 8.190 nan 0.000 0.436 17 K N 2.658 123.096 120.400 0.063 0.000 2.270 17 K HA 0.433 4.753 4.320 -0.000 0.000 0.276 17 K C -0.207 176.431 176.600 0.063 0.000 1.023 17 K CA -0.179 56.147 56.287 0.065 0.000 0.955 17 K CB 2.360 34.890 32.500 0.049 0.000 0.975 17 K HN 0.497 nan 8.250 nan 0.000 0.471 18 V N 2.617 122.577 119.914 0.077 0.000 2.357 18 V HA 0.461 4.581 4.120 -0.000 0.000 0.284 18 V C -0.631 175.502 176.094 0.066 0.000 1.018 18 V CA -0.666 61.679 62.300 0.075 0.000 0.841 18 V CB 1.264 33.147 31.823 0.100 0.000 0.991 18 V HN 0.469 nan 8.190 nan 0.000 0.437 19 V N 3.316 123.258 119.914 0.047 0.000 2.531 19 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 19 V C -0.469 175.644 176.094 0.032 0.000 1.034 19 V CA -0.571 61.748 62.300 0.032 0.000 0.865 19 V CB 1.532 33.362 31.823 0.012 0.000 0.995 19 V HN 0.997 nan 8.190 nan 0.000 0.424 20 N N 6.125 124.846 118.700 0.035 0.000 2.800 20 N HA 0.430 5.169 4.740 -0.000 0.000 0.240 20 N C -1.484 174.045 175.510 0.031 0.000 1.096 20 N CA -1.863 51.211 53.050 0.039 0.000 0.877 20 N CB 1.956 40.476 38.487 0.055 0.000 1.138 20 N HN 0.602 nan 8.380 nan 0.000 0.509 21 P HA -0.227 nan 4.420 nan 0.000 0.219 21 P C 0.585 177.900 177.300 0.026 0.000 1.144 21 P CA 1.331 64.441 63.100 0.017 0.000 0.806 21 P CB 0.172 31.880 31.700 0.014 0.000 0.771 22 E N -1.271 118.949 120.200 0.032 0.000 2.481 22 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 22 E C 0.749 177.383 176.600 0.056 0.000 1.047 22 E CA -0.241 56.181 56.400 0.038 0.000 0.867 22 E CB -0.220 29.499 29.700 0.030 0.000 0.858 22 E HN 0.102 nan 8.360 nan 0.000 0.513 23 L N 2.769 124.030 121.223 0.064 0.000 2.461 23 L HA 0.078 4.417 4.340 -0.000 0.000 0.272 23 L C 0.409 177.348 176.870 0.114 0.000 1.197 23 L CA 0.184 55.080 54.840 0.093 0.000 0.836 23 L CB 0.289 42.403 42.059 0.091 0.000 1.105 23 L HN 0.359 nan 8.230 nan 0.000 0.477 24 H N 4.004 123.095 119.070 0.035 0.000 2.764 24 H HA 0.111 4.666 4.556 -0.000 0.000 0.341 24 H C -0.345 174.990 175.328 0.011 0.000 1.072 24 H CA 0.152 56.215 56.048 0.024 0.000 1.444 24 H CB 0.459 30.245 29.762 0.040 0.000 1.458 24 H HN 0.355 nan 8.280 nan 0.000 0.572 25 K N 3.795 123.984 120.400 -0.353 0.000 2.249 25 K HA 0.410 4.729 4.320 -0.000 0.000 0.280 25 K C 0.524 176.658 176.600 -0.776 0.000 1.033 25 K CA 0.271 56.306 56.287 -0.420 0.000 0.946 25 K CB 0.900 33.296 32.500 -0.173 0.000 1.005 25 K HN 1.038 nan 8.250 nan 0.000 0.469 26 G N 2.283 110.824 108.800 -0.433 0.000 2.681 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 26 G C -0.873 173.905 174.900 -0.204 0.000 1.353 26 G CA -0.724 44.205 45.100 -0.285 0.000 0.872 26 G HN 0.472 nan 8.290 nan 0.000 0.557 27 K N 1.611 121.983 120.400 -0.046 0.000 2.455 27 K HA 0.365 4.684 4.320 -0.000 0.000 0.269 27 K C -1.150 175.542 176.600 0.153 0.000 0.972 27 K CA 0.227 56.541 56.287 0.045 0.000 0.938 27 K CB 0.091 32.626 32.500 0.059 0.000 0.931 27 K HN 0.414 nan 8.250 nan 0.000 0.507 28 P HA 0.108 nan 4.420 nan 0.000 0.338 28 P C -0.851 176.664 177.300 0.358 0.000 1.417 28 P CA -0.029 63.244 63.100 0.289 0.000 0.868 28 P CB 0.222 32.054 31.700 0.221 0.000 2.131 29 F N -1.005 119.068 119.950 0.205 0.000 2.552 29 F HA 0.631 5.158 4.527 -0.001 0.000 0.369 29 F C 1.055 176.915 175.800 0.099 0.000 1.112 29 F CA -1.051 57.014 58.000 0.109 0.000 1.129 29 F CB -0.043 38.963 39.000 0.011 0.000 1.360 29 F HN 0.371 nan 8.300 nan 0.000 0.473 30 A N 6.541 129.225 122.820 -0.227 0.000 1.883 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.232 30 A C -0.474 176.924 177.584 -0.310 0.000 1.671 30 A CA 2.537 54.438 52.037 -0.228 0.000 0.748 30 A CB -2.364 16.514 19.000 -0.204 0.000 0.850 30 A HN 0.631 nan 8.150 nan 0.000 0.488 31 P HA -0.154 nan 4.420 nan 0.000 0.219 31 P C 0.771 177.973 177.300 -0.165 0.000 1.145 31 P CA 1.294 64.153 63.100 -0.400 0.000 0.813 31 P CB -0.231 31.099 31.700 -0.617 0.000 0.771 32 L N -1.595 119.584 121.223 -0.073 0.000 2.928 32 L HA 0.258 4.597 4.340 -0.000 0.000 0.246 32 L C 0.876 177.819 176.870 0.122 0.000 1.239 32 L CA -0.360 54.563 54.840 0.139 0.000 1.035 32 L CB -0.071 42.218 42.059 0.383 0.000 1.360 32 L HN -0.079 nan 8.230 nan 0.000 0.529 33 L N -0.046 121.210 121.223 0.056 0.000 2.352 33 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 33 L C -0.185 176.737 176.870 0.086 0.000 1.034 33 L CA -0.462 54.414 54.840 0.060 0.000 0.806 33 L CB 2.025 44.107 42.059 0.038 0.000 1.244 33 L HN 0.130 nan 8.230 nan 0.000 0.447 34 E N 0.740 121.019 120.200 0.131 0.000 2.413 34 E HA 0.286 4.636 4.350 -0.000 0.000 0.277 34 E C -1.295 175.373 176.600 0.113 0.000 0.958 34 E CA -0.950 55.525 56.400 0.125 0.000 0.779 34 E CB 3.046 32.848 29.700 0.169 0.000 1.278 34 E HN 0.365 nan 8.360 nan 0.000 0.456 35 K N 0.714 121.154 120.400 0.066 0.000 2.229 35 K HA 0.039 4.359 4.320 -0.000 0.000 0.250 35 K C 0.140 176.771 176.600 0.050 0.000 1.016 35 K CA 0.527 56.844 56.287 0.050 0.000 0.866 35 K CB 0.424 32.939 32.500 0.026 0.000 1.028 35 K HN 0.385 nan 8.250 nan 0.000 0.514 36 N N -1.200 117.524 118.700 0.039 0.000 3.192 36 N HA -0.019 4.721 4.740 -0.000 0.000 0.293 36 N C -1.377 174.142 175.510 0.015 0.000 1.008 36 N CA 0.459 53.524 53.050 0.025 0.000 1.375 36 N CB 0.489 39.014 38.487 0.064 0.000 1.032 36 N HN 0.553 nan 8.380 nan 0.000 1.227 37 S N 0.429 116.146 115.700 0.027 0.000 3.155 37 S HA -0.118 4.352 4.470 -0.000 0.000 0.857 37 S C -0.657 173.955 174.600 0.020 0.000 1.046 37 S CA 0.332 58.544 58.200 0.021 0.000 1.228 37 S CB -0.368 62.839 63.200 0.012 0.000 0.867 37 S HN 0.340 nan 8.310 nan 0.000 0.250 38 K N 1.913 122.328 120.400 0.025 0.000 2.399 38 K HA 0.696 5.016 4.320 -0.000 0.000 0.247 38 K C 1.146 177.758 176.600 0.021 0.000 1.036 38 K CA -0.252 56.053 56.287 0.029 0.000 0.977 38 K CB 0.656 33.179 32.500 0.039 0.000 1.272 38 K HN 0.793 nan 8.250 nan 0.000 0.501 39 S N -1.939 113.775 115.700 0.023 0.000 2.733 39 S HA 0.155 4.625 4.470 -0.000 0.000 0.270 39 S C 1.360 175.972 174.600 0.020 0.000 1.062 39 S CA 0.199 58.409 58.200 0.017 0.000 1.256 39 S CB 0.435 63.643 63.200 0.014 0.000 1.187 39 S HN 0.969 nan 8.310 nan 0.000 0.666 40 G N 1.709 110.525 108.800 0.027 0.000 2.230 40 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.270 40 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.270 40 G C 1.335 176.249 174.900 0.024 0.000 0.987 40 G CA 0.860 45.976 45.100 0.028 0.000 0.664 40 G HN 2.053 nan 8.290 nan 0.000 0.539 41 G N -1.865 106.949 108.800 0.023 0.000 2.130 41 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 41 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 41 G C 0.184 175.091 174.900 0.012 0.000 0.999 41 G CA 0.760 45.872 45.100 0.020 0.000 0.686 41 G HN 0.955 nan 8.290 nan 0.000 0.515 42 R N -0.123 120.383 120.500 0.010 0.000 2.643 42 R HA 0.515 4.854 4.340 -0.000 0.000 0.272 42 R C 0.485 176.787 176.300 0.003 0.000 0.995 42 R CA -0.682 55.422 56.100 0.007 0.000 1.032 42 R CB 0.861 31.165 30.300 0.007 0.000 1.126 42 R HN 0.270 nan 8.270 nan 0.000 0.505 43 N N 0.431 119.131 118.700 0.001 0.000 2.413 43 N HA -0.050 4.689 4.740 -0.000 0.000 0.266 43 N C 0.599 176.108 175.510 -0.002 0.000 1.238 43 N CA -0.426 52.623 53.050 -0.002 0.000 0.972 43 N CB 0.617 39.102 38.487 -0.004 0.000 1.210 43 N HN 0.604 nan 8.380 nan 0.000 0.547 44 N N 0.582 119.279 118.700 -0.005 0.000 2.573 44 N HA -0.101 4.639 4.740 -0.000 0.000 0.187 44 N C 0.094 175.602 175.510 -0.003 0.000 1.107 44 N CA 1.090 54.138 53.050 -0.004 0.000 0.918 44 N CB -0.193 38.291 38.487 -0.006 0.000 0.966 44 N HN 0.400 nan 8.380 nan 0.000 0.448 45 N N -0.628 118.071 118.700 -0.002 0.000 2.325 45 N HA 0.144 4.883 4.740 -0.000 0.000 0.182 45 N C 0.954 176.465 175.510 0.002 0.000 1.088 45 N CA 0.894 53.944 53.050 -0.000 0.000 0.879 45 N CB 0.499 38.986 38.487 -0.000 0.000 0.983 45 N HN 0.513 nan 8.380 nan 0.000 0.471 46 G N 0.341 109.142 108.800 0.002 0.000 2.176 46 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 46 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 46 G C 0.036 174.939 174.900 0.006 0.000 0.986 46 G CA -0.349 44.753 45.100 0.004 0.000 0.643 46 G HN 0.115 nan 8.290 nan 0.000 0.522 47 R N 0.406 120.910 120.500 0.007 0.000 2.357 47 R HA 0.492 4.832 4.340 -0.000 0.000 0.296 47 R C 0.928 177.235 176.300 0.013 0.000 1.052 47 R CA -0.963 55.144 56.100 0.012 0.000 0.988 47 R CB 0.431 30.740 30.300 0.015 0.000 1.025 47 R HN 0.374 nan 8.270 nan 0.000 0.469 48 I N 1.962 122.542 120.570 0.016 0.000 2.742 48 I HA -0.161 4.009 4.170 -0.000 0.000 0.287 48 I C 1.487 177.619 176.117 0.025 0.000 1.186 48 I CA 0.838 62.147 61.300 0.014 0.000 1.417 48 I CB 0.349 38.353 38.000 0.007 0.000 1.377 48 I HN 0.560 nan 8.210 nan 0.000 0.556 49 T N 3.405 117.968 114.554 0.015 0.000 3.056 49 T HA 0.063 4.413 4.350 -0.000 0.000 0.241 49 T C 0.615 175.322 174.700 0.011 0.000 1.006 49 T CA 0.633 62.738 62.100 0.008 0.000 1.115 49 T CB 0.412 69.276 68.868 -0.008 0.000 0.939 49 T HN 0.589 nan 8.240 nan 0.000 0.462 50 T N 3.136 117.699 114.554 0.016 0.000 2.770 50 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 50 T C -0.239 174.472 174.700 0.018 0.000 0.988 50 T CA -0.577 61.542 62.100 0.031 0.000 0.957 50 T CB 1.758 70.647 68.868 0.035 0.000 0.930 50 T HN 0.116 nan 8.240 nan 0.000 0.443 51 R N 1.266 121.759 120.500 -0.012 0.000 2.679 51 R HA 0.395 4.735 4.340 -0.000 0.000 0.269 51 R C 0.481 176.682 176.300 -0.165 0.000 1.076 51 R CA -0.141 55.816 56.100 -0.238 0.000 1.160 51 R CB 0.161 30.124 30.300 -0.561 0.000 1.054 51 R HN 0.951 nan 8.270 nan 0.000 0.507 52 H N -1.897 117.197 119.070 0.041 0.000 4.035 52 H HA -0.148 4.408 4.556 -0.000 0.000 0.138 52 H C -0.536 174.811 175.328 0.032 0.000 0.736 52 H CA 0.587 56.654 56.048 0.031 0.000 1.252 52 H CB -1.344 28.436 29.762 0.030 0.000 0.742 52 H HN 0.329 nan 8.280 nan 0.000 0.535 53 I N 1.458 122.099 120.570 0.119 0.000 2.529 53 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 53 I C 1.022 177.179 176.117 0.067 0.000 1.082 53 I CA 1.529 62.882 61.300 0.088 0.000 1.406 53 I CB 1.489 39.529 38.000 0.066 0.000 1.405 53 I HN 0.429 nan 8.210 nan 0.000 0.548 54 G N 2.970 111.812 108.800 0.070 0.000 2.341 54 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 54 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 54 G C -0.467 174.473 174.900 0.067 0.000 1.706 54 G CA -0.157 44.979 45.100 0.059 0.000 0.916 54 G HN 1.117 nan 8.290 nan 0.000 0.716 55 G N 0.104 108.941 108.800 0.062 0.000 2.598 55 G HA2 0.461 4.421 3.960 -0.000 0.000 0.244 55 G HA3 0.461 4.421 3.960 -0.000 0.000 0.244 55 G C 1.482 176.442 174.900 0.101 0.000 1.302 55 G CA 1.446 46.589 45.100 0.071 0.000 0.903 55 G HN 3.152 nan 8.290 nan 0.000 0.575 56 G N -2.239 106.642 108.800 0.135 0.000 2.781 56 G HA2 0.258 4.217 3.960 -0.000 0.000 0.683 56 G HA3 0.258 4.217 3.960 -0.000 0.000 0.683 56 G C 0.048 175.052 174.900 0.175 0.000 1.390 56 G CA 0.809 46.029 45.100 0.199 0.000 0.850 56 G HN 1.990 nan 8.290 nan 0.000 0.557 57 H N 0.576 119.713 119.070 0.112 0.000 2.598 57 H HA 0.256 4.812 4.556 -0.000 0.000 0.371 57 H C 1.762 177.122 175.328 0.052 0.000 1.468 57 H CA 0.839 56.923 56.048 0.060 0.000 1.454 57 H CB 1.204 30.977 29.762 0.017 0.000 1.579 57 H HN 0.590 nan 8.280 nan 0.000 0.611 58 K N -0.051 120.392 120.400 0.071 0.000 1.973 58 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 58 K C -0.324 176.367 176.600 0.153 0.000 1.045 58 K CA 1.383 57.714 56.287 0.072 0.000 0.937 58 K CB -0.025 32.469 32.500 -0.009 0.000 0.721 58 K HN 0.735 nan 8.250 nan 0.000 0.438 59 Q N -0.866 119.061 119.800 0.211 0.000 2.334 59 Q HA -0.132 4.208 4.340 -0.000 0.000 0.295 59 Q C -1.343 174.727 176.000 0.117 0.000 1.179 59 Q CA 0.450 56.342 55.803 0.148 0.000 0.704 59 Q CB -1.888 26.934 28.738 0.139 0.000 0.828 59 Q HN 0.449 nan 8.270 nan 0.000 0.317 60 A N 3.110 125.989 122.820 0.098 0.000 2.304 60 A HA 0.598 4.918 4.320 -0.000 0.000 0.301 60 A C -0.953 176.694 177.584 0.104 0.000 1.132 60 A CA -0.414 51.680 52.037 0.094 0.000 0.819 60 A CB 0.607 19.647 19.000 0.067 0.000 1.094 60 A HN 0.551 nan 8.150 nan 0.000 0.492 61 Y N 2.886 123.189 120.300 0.005 0.000 2.336 61 Y HA 0.393 4.943 4.550 -0.000 0.000 0.335 61 Y C 0.380 176.260 175.900 -0.033 0.000 1.046 61 Y CA -0.486 57.607 58.100 -0.012 0.000 1.198 61 Y CB 0.610 39.071 38.460 0.002 0.000 1.182 61 Y HN 0.598 nan 8.280 nan 0.000 0.502 62 R N 7.200 127.282 120.500 -0.697 0.000 2.349 62 R HA 0.200 4.540 4.340 -0.000 0.000 0.299 62 R C 0.888 176.739 176.300 -0.749 0.000 1.027 62 R CA -0.459 55.287 56.100 -0.589 0.000 0.958 62 R CB 0.919 30.750 30.300 -0.781 0.000 1.047 62 R HN 0.825 nan 8.270 nan 0.000 0.468 63 I N 0.956 121.387 120.570 -0.231 0.000 2.142 63 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 63 I C 0.672 176.679 176.117 -0.183 0.000 1.078 63 I CA 0.993 62.260 61.300 -0.056 0.000 1.343 63 I CB -0.427 37.635 38.000 0.103 0.000 1.046 63 I HN 0.319 nan 8.210 nan 0.000 0.405 64 V N 2.113 121.933 119.914 -0.157 0.000 3.493 64 V HA -0.220 3.900 4.120 -0.000 0.000 0.498 64 V C -0.106 175.759 176.094 -0.380 0.000 0.682 64 V CA 0.361 62.457 62.300 -0.340 0.000 2.046 64 V CB -0.721 30.645 31.823 -0.763 0.000 2.479 64 V HN 0.687 nan 8.190 nan 0.000 0.507 65 D N 5.635 125.901 120.400 -0.223 0.000 2.456 65 D HA 0.394 5.034 4.640 -0.000 0.000 0.219 65 D C 0.560 176.812 176.300 -0.080 0.000 1.126 65 D CA -0.274 53.666 54.000 -0.100 0.000 0.890 65 D CB 0.210 41.030 40.800 0.033 0.000 1.025 65 D HN 0.378 nan 8.370 nan 0.000 0.511 66 F N 1.832 121.831 119.950 0.082 0.000 2.367 66 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 66 F C 2.287 178.125 175.800 0.064 0.000 1.094 66 F CA 0.258 58.299 58.000 0.068 0.000 1.409 66 F CB 0.263 39.299 39.000 0.060 0.000 1.064 66 F HN 0.255 nan 8.300 nan 0.000 0.528 67 K N 0.014 120.545 120.400 0.219 0.000 2.031 67 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 67 K C 0.367 177.036 176.600 0.115 0.000 1.049 67 K CA 0.618 56.991 56.287 0.144 0.000 0.939 67 K CB 0.039 32.603 32.500 0.106 0.000 0.717 67 K HN -0.082 nan 8.250 nan 0.000 0.438 68 R N 1.528 122.094 120.500 0.111 0.000 3.246 68 R HA -0.104 4.236 4.340 -0.000 0.000 0.260 68 R C -0.490 175.851 176.300 0.068 0.000 1.034 68 R CA 0.264 56.425 56.100 0.103 0.000 0.691 68 R CB -2.401 27.967 30.300 0.113 0.000 1.186 68 R HN 0.460 nan 8.270 nan 0.000 0.416 69 N N 1.593 120.320 118.700 0.046 0.000 2.379 69 N HA 0.139 4.879 4.740 -0.000 0.000 0.284 69 N C 0.285 175.774 175.510 -0.035 0.000 1.330 69 N CA -0.433 52.621 53.050 0.007 0.000 0.933 69 N CB 0.139 38.626 38.487 0.000 0.000 1.078 69 N HN 0.038 nan 8.380 nan 0.000 0.490 70 K N 0.734 121.078 120.400 -0.093 0.000 3.353 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.272 70 K C -1.410 175.094 176.600 -0.161 0.000 1.071 70 K CA 0.434 56.592 56.287 -0.216 0.000 0.789 70 K CB -1.529 30.708 32.500 -0.438 0.000 1.325 70 K HN 0.550 nan 8.250 nan 0.000 0.464 71 D N 0.087 120.433 120.400 -0.090 0.000 2.341 71 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 71 D C 1.505 177.769 176.300 -0.060 0.000 1.106 71 D CA 1.186 55.155 54.000 -0.051 0.000 0.905 71 D CB 0.809 41.591 40.800 -0.030 0.000 1.202 71 D HN 0.413 nan 8.370 nan 0.000 0.426 72 G N 0.970 109.749 108.800 -0.035 0.000 2.267 72 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 72 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 72 G C 0.270 175.150 174.900 -0.032 0.000 0.998 72 G CA 0.036 45.118 45.100 -0.029 0.000 0.620 72 G HN 0.493 nan 8.290 nan 0.000 0.529 73 I N 1.845 122.374 120.570 -0.069 0.000 2.342 73 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 73 I C -2.202 173.946 176.117 0.051 0.000 1.010 73 I CA -2.380 58.884 61.300 -0.061 0.000 1.308 73 I CB 0.863 38.739 38.000 -0.208 0.000 1.400 73 I HN -0.099 nan 8.210 nan 0.000 0.488 74 P HA 0.627 nan 4.420 nan 0.000 0.281 74 P C -0.857 176.595 177.300 0.253 0.000 1.264 74 P CA -0.365 62.826 63.100 0.151 0.000 0.824 74 P CB 1.556 33.298 31.700 0.070 0.000 1.092 75 A N 0.218 123.110 122.820 0.120 0.000 2.602 75 A HA 0.602 4.921 4.320 -0.000 0.000 0.290 75 A C -0.710 176.804 177.584 -0.117 0.000 1.114 75 A CA -0.371 51.622 52.037 -0.074 0.000 0.683 75 A CB 1.253 19.916 19.000 -0.561 0.000 1.281 75 A HN 0.406 nan 8.150 nan 0.000 0.416 76 V N 0.507 120.322 119.914 -0.165 0.000 3.017 76 V HA 0.472 4.592 4.120 -0.000 0.000 0.354 76 V C 0.299 176.313 176.094 -0.133 0.000 1.389 76 V CA 0.512 62.742 62.300 -0.117 0.000 1.163 76 V CB -0.342 31.431 31.823 -0.083 0.000 1.178 76 V HN 2.509 nan 8.190 nan 0.000 0.547 77 V N 1.344 121.155 119.914 -0.171 0.000 4.828 77 V HA -0.251 3.869 4.120 -0.000 0.000 0.429 77 V C 1.172 177.180 176.094 -0.144 0.000 0.686 77 V CA 2.101 64.308 62.300 -0.154 0.000 1.653 77 V CB -0.717 31.047 31.823 -0.098 0.000 1.964 77 V HN 0.888 nan 8.190 nan 0.000 0.484 78 E N 5.749 125.836 120.200 -0.188 0.000 2.170 78 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 78 E C 0.877 177.381 176.600 -0.160 0.000 0.981 78 E CA 1.026 57.317 56.400 -0.182 0.000 0.830 78 E CB 0.176 29.730 29.700 -0.242 0.000 0.775 78 E HN 1.013 nan 8.360 nan 0.000 0.470 79 R N -0.613 119.797 120.500 -0.151 0.000 2.728 79 R HA 0.392 4.731 4.340 -0.000 0.000 0.274 79 R C -1.610 174.667 176.300 -0.038 0.000 1.032 79 R CA -0.729 55.308 56.100 -0.105 0.000 0.866 79 R CB 0.662 30.855 30.300 -0.179 0.000 1.263 79 R HN -0.138 nan 8.270 nan 0.000 0.475 80 L N 1.973 123.205 121.223 0.015 0.000 2.265 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 80 L C -0.334 176.608 176.870 0.121 0.000 1.033 80 L CA -0.449 54.425 54.840 0.057 0.000 0.814 80 L CB 1.550 43.637 42.059 0.047 0.000 1.203 80 L HN 0.670 nan 8.230 nan 0.000 0.423 81 E N 2.306 122.594 120.200 0.146 0.000 2.222 81 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 81 E C -1.436 175.244 176.600 0.133 0.000 0.963 81 E CA -0.809 55.706 56.400 0.193 0.000 0.837 81 E CB 2.524 32.378 29.700 0.256 0.000 1.183 81 E HN 0.324 nan 8.360 nan 0.000 0.403 82 Y N 1.612 121.910 120.300 -0.003 0.000 2.313 82 Y HA 0.202 4.752 4.550 0.000 0.000 0.332 82 Y C -0.741 175.103 175.900 -0.092 0.000 1.071 82 Y CA -0.484 57.586 58.100 -0.051 0.000 1.169 82 Y CB 0.904 39.332 38.460 -0.054 0.000 1.192 82 Y HN 0.338 nan 8.280 nan 0.000 0.487 83 D N 7.522 127.612 120.400 -0.518 0.000 2.256 83 D HA 0.350 4.990 4.640 -0.000 0.000 0.240 83 D C -2.217 173.715 176.300 -0.612 0.000 1.062 83 D CA -2.632 51.112 54.000 -0.427 0.000 0.832 83 D CB 2.366 42.950 40.800 -0.360 0.000 1.135 83 D HN 0.347 nan 8.370 nan 0.000 0.484 84 P HA 0.037 nan 4.420 nan 0.000 0.227 84 P C 0.016 177.275 177.300 -0.069 0.000 1.161 84 P CA 0.501 63.566 63.100 -0.059 0.000 0.788 84 P CB 0.302 32.063 31.700 0.101 0.000 0.822 85 N N 0.516 119.163 118.700 -0.088 0.000 2.279 85 N HA 0.081 4.821 4.740 -0.000 0.000 0.226 85 N C 0.365 175.864 175.510 -0.020 0.000 1.126 85 N CA -0.002 53.049 53.050 0.002 0.000 0.846 85 N CB 0.043 38.584 38.487 0.090 0.000 1.050 85 N HN 0.319 nan 8.380 nan 0.000 0.502 86 R N -2.258 118.177 120.500 -0.108 0.000 2.728 86 R HA 0.294 4.634 4.340 -0.000 0.000 0.274 86 R C -0.053 176.125 176.300 -0.202 0.000 1.032 86 R CA -0.538 55.500 56.100 -0.103 0.000 0.866 86 R CB 0.111 30.370 30.300 -0.067 0.000 1.263 86 R HN -0.076 nan 8.270 nan 0.000 0.475 87 S N 0.328 115.914 115.700 -0.190 0.000 2.395 87 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 87 S C 1.273 175.646 174.600 -0.378 0.000 1.027 87 S CA 0.379 58.343 58.200 -0.394 0.000 0.965 87 S CB -0.225 62.760 63.200 -0.360 0.000 0.812 87 S HN 0.791 nan 8.310 nan 0.000 0.482 88 A N 2.070 124.754 122.820 -0.226 0.000 2.409 88 A HA 0.393 4.713 4.320 -0.000 0.000 0.246 88 A C 0.379 177.843 177.584 -0.200 0.000 1.099 88 A CA -0.282 51.651 52.037 -0.174 0.000 0.789 88 A CB -0.199 18.738 19.000 -0.106 0.000 1.053 88 A HN 0.631 nan 8.150 nan 0.000 0.503 89 N N -1.339 117.278 118.700 -0.138 0.000 2.563 89 N HA 0.596 5.335 4.740 -0.000 0.000 0.288 89 N C -1.344 174.117 175.510 -0.082 0.000 1.246 89 N CA -0.738 52.239 53.050 -0.122 0.000 0.946 89 N CB 0.878 39.330 38.487 -0.058 0.000 1.213 89 N HN 0.388 nan 8.380 nan 0.000 0.578 90 I N 0.892 121.429 120.570 -0.054 0.000 2.545 90 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 90 I C -0.508 175.658 176.117 0.081 0.000 1.040 90 I CA -0.869 60.419 61.300 -0.019 0.000 1.068 90 I CB 1.308 39.223 38.000 -0.142 0.000 1.251 90 I HN 0.516 nan 8.210 nan 0.000 0.424 91 A N 6.386 129.266 122.820 0.100 0.000 2.290 91 A HA 0.671 4.991 4.320 -0.000 0.000 0.310 91 A C -0.860 176.763 177.584 0.065 0.000 1.202 91 A CA -0.429 51.646 52.037 0.063 0.000 0.837 91 A CB 0.714 19.720 19.000 0.010 0.000 1.139 91 A HN 0.580 nan 8.150 nan 0.000 0.509 92 L N 3.822 125.011 121.223 -0.057 0.000 2.295 92 L HA 0.558 4.897 4.340 -0.000 0.000 0.285 92 L C 0.412 177.094 176.870 -0.313 0.000 1.035 92 L CA 0.285 54.928 54.840 -0.329 0.000 0.806 92 L CB 1.674 43.485 42.059 -0.414 0.000 1.214 92 L HN 0.486 nan 8.230 nan 0.000 0.426 93 V N 4.963 124.642 119.914 -0.391 0.000 2.870 93 V HA 0.380 4.500 4.120 -0.000 0.000 0.232 93 V C -0.250 175.607 176.094 -0.395 0.000 1.161 93 V CA 0.242 62.320 62.300 -0.370 0.000 1.204 93 V CB 0.431 31.991 31.823 -0.438 0.000 1.003 93 V HN 0.836 nan 8.190 nan 0.000 0.499 94 L N 0.440 121.397 121.223 -0.444 0.000 2.629 94 L HA -0.182 4.158 4.340 -0.000 0.000 0.595 94 L C -1.362 175.326 176.870 -0.303 0.000 1.000 94 L CA 0.545 55.190 54.840 -0.324 0.000 1.304 94 L CB -1.292 40.621 42.059 -0.243 0.000 1.841 94 L HN 0.391 nan 8.230 nan 0.000 0.901 95 Y N 5.279 125.531 120.300 -0.080 0.000 2.320 95 Y HA 0.318 4.868 4.550 -0.000 0.000 0.324 95 Y C 1.644 177.517 175.900 -0.045 0.000 1.190 95 Y CA -0.655 57.413 58.100 -0.053 0.000 1.215 95 Y CB 0.900 39.336 38.460 -0.041 0.000 1.221 95 Y HN 0.501 nan 8.280 nan 0.000 0.486 96 K N 1.101 121.598 120.400 0.163 0.000 2.362 96 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 96 K C 0.616 177.247 176.600 0.051 0.000 1.045 96 K CA 1.518 57.847 56.287 0.070 0.000 0.936 96 K CB -0.223 32.309 32.500 0.054 0.000 0.747 96 K HN 0.771 nan 8.250 nan 0.000 0.467 97 D N -1.948 118.493 120.400 0.068 0.000 2.395 97 D HA 0.077 4.717 4.640 -0.000 0.000 0.213 97 D C 1.086 177.409 176.300 0.038 0.000 1.110 97 D CA 0.700 54.721 54.000 0.034 0.000 0.835 97 D CB 0.459 41.265 40.800 0.009 0.000 0.965 97 D HN 0.184 nan 8.370 nan 0.000 0.505 98 G N 0.516 109.348 108.800 0.053 0.000 2.253 98 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 98 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 98 G C 0.011 174.943 174.900 0.054 0.000 0.997 98 G CA -0.027 45.096 45.100 0.038 0.000 0.640 98 G HN 0.493 nan 8.290 nan 0.000 0.496 99 E N 1.415 121.674 120.200 0.098 0.000 2.313 99 E HA 0.484 4.834 4.350 -0.000 0.000 0.276 99 E C 0.333 176.996 176.600 0.106 0.000 1.031 99 E CA -0.656 55.818 56.400 0.124 0.000 0.857 99 E CB 0.430 30.219 29.700 0.149 0.000 1.040 99 E HN 0.224 nan 8.360 nan 0.000 0.408 100 R N 3.538 124.060 120.500 0.036 0.000 2.643 100 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 100 R C -0.112 176.148 176.300 -0.067 0.000 0.995 100 R CA -0.600 55.420 56.100 -0.133 0.000 1.032 100 R CB 1.321 31.413 30.300 -0.346 0.000 1.126 100 R HN 0.619 nan 8.270 nan 0.000 0.505 101 R N 0.706 121.078 120.500 -0.213 0.000 2.663 101 R HA 0.287 4.627 4.340 -0.000 0.000 0.267 101 R C -1.293 174.863 176.300 -0.240 0.000 1.038 101 R CA -0.802 55.225 56.100 -0.121 0.000 0.886 101 R CB 1.649 31.975 30.300 0.043 0.000 1.249 101 R HN 0.422 nan 8.270 nan 0.000 0.463 102 Y N 1.185 121.445 120.300 -0.067 0.000 2.310 102 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 102 Y C 0.330 176.156 175.900 -0.123 0.000 1.151 102 Y CA -0.166 57.869 58.100 -0.108 0.000 1.195 102 Y CB 0.887 39.273 38.460 -0.123 0.000 1.210 102 Y HN 0.357 nan 8.280 nan 0.000 0.483 103 I N 1.754 122.367 120.570 0.072 0.000 3.067 103 I HA 0.213 4.382 4.170 -0.000 0.000 0.312 103 I C 0.345 176.483 176.117 0.035 0.000 1.073 103 I CA -0.625 60.694 61.300 0.031 0.000 1.016 103 I CB 1.382 39.400 38.000 0.030 0.000 1.227 103 I HN 0.479 nan 8.210 nan 0.000 0.456 104 L N 3.625 124.886 121.223 0.063 0.000 1.892 104 L HA 0.238 4.578 4.340 -0.000 0.000 0.233 104 L C 0.262 177.152 176.870 0.033 0.000 1.090 104 L CA 1.879 56.756 54.840 0.062 0.000 0.821 104 L CB -0.840 41.279 42.059 0.101 0.000 0.896 104 L HN 0.852 nan 8.230 nan 0.000 0.428 105 A N -1.384 121.467 122.820 0.051 0.000 1.465 105 A HA 0.251 4.571 4.320 -0.000 0.000 0.219 105 A C -2.477 175.148 177.584 0.070 0.000 2.307 105 A CA -0.765 51.306 52.037 0.057 0.000 1.842 105 A CB -1.749 17.264 19.000 0.022 0.000 0.316 105 A HN 0.266 nan 8.150 nan 0.000 0.847 106 P HA 0.048 nan 4.420 nan 0.000 0.270 106 P C 0.933 178.337 177.300 0.172 0.000 1.227 106 P CA -0.048 63.275 63.100 0.372 0.000 0.788 106 P CB 0.779 32.740 31.700 0.435 0.000 0.926 107 K N 0.939 121.442 120.400 0.172 0.000 2.152 107 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 107 K C 2.050 178.688 176.600 0.063 0.000 1.048 107 K CA 2.012 58.356 56.287 0.096 0.000 0.933 107 K CB -0.918 31.636 32.500 0.089 0.000 0.721 107 K HN 0.636 nan 8.250 nan 0.000 0.447 108 G N 2.309 111.144 108.800 0.058 0.000 2.394 108 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 108 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 108 G C 1.239 176.158 174.900 0.032 0.000 1.165 108 G CA 0.847 45.967 45.100 0.033 0.000 0.784 108 G HN 0.389 nan 8.290 nan 0.000 0.535 109 L N -1.697 119.553 121.223 0.044 0.000 4.529 109 L HA -0.393 3.947 4.340 -0.000 0.000 0.053 109 L C 0.625 177.502 176.870 0.012 0.000 3.271 109 L CA 2.325 57.185 54.840 0.033 0.000 1.529 109 L CB -2.086 39.995 42.059 0.036 0.000 2.937 109 L HN 0.517 nan 8.230 nan 0.000 0.814 110 K N 1.083 121.488 120.400 0.009 0.000 7.314 110 K HA -0.086 4.234 4.320 -0.000 0.000 0.694 110 K C -0.294 176.297 176.600 -0.015 0.000 2.568 110 K CA 0.748 57.035 56.287 -0.000 0.000 1.889 110 K CB -0.459 32.041 32.500 0.001 0.000 2.060 110 K HN 1.352 nan 8.250 nan 0.000 0.284 111 A N 3.625 126.433 122.820 -0.020 0.000 2.396 111 A HA 0.556 4.876 4.320 -0.000 0.000 0.279 111 A C 1.283 178.844 177.584 -0.039 0.000 1.165 111 A CA 1.203 53.217 52.037 -0.038 0.000 0.824 111 A CB 0.430 19.404 19.000 -0.043 0.000 1.100 111 A HN 1.486 nan 8.150 nan 0.000 0.516 112 G N 2.365 111.137 108.800 -0.047 0.000 3.638 112 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.196 112 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.196 112 G C -0.204 174.672 174.900 -0.040 0.000 1.315 112 G CA -0.084 44.991 45.100 -0.042 0.000 0.944 112 G HN 0.702 nan 8.290 nan 0.000 0.434 113 D N 1.910 122.290 120.400 -0.033 0.000 2.703 113 D HA 0.352 4.992 4.640 -0.000 0.000 0.225 113 D C 0.619 176.898 176.300 -0.034 0.000 1.119 113 D CA 0.860 54.844 54.000 -0.028 0.000 0.845 113 D CB 0.533 41.321 40.800 -0.021 0.000 1.182 113 D HN 0.405 nan 8.370 nan 0.000 0.493 114 Q N 0.785 120.570 119.800 -0.024 0.000 2.261 114 Q HA 0.528 4.867 4.340 -0.000 0.000 0.252 114 Q C -0.873 175.119 176.000 -0.013 0.000 0.915 114 Q CA -0.256 55.535 55.803 -0.020 0.000 0.915 114 Q CB 0.890 29.623 28.738 -0.009 0.000 1.204 114 Q HN 0.324 nan 8.270 nan 0.000 0.421 115 I N 2.138 122.702 120.570 -0.009 0.000 2.730 115 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 115 I C -1.019 175.129 176.117 0.052 0.000 1.089 115 I CA -0.296 61.008 61.300 0.008 0.000 1.041 115 I CB 2.167 40.156 38.000 -0.018 0.000 1.235 115 I HN 0.632 nan 8.210 nan 0.000 0.423 116 Q N 2.808 122.645 119.800 0.061 0.000 2.479 116 Q HA 0.644 4.984 4.340 -0.000 0.000 0.276 116 Q C -1.704 174.334 176.000 0.065 0.000 0.989 116 Q CA -0.534 55.321 55.803 0.085 0.000 0.864 116 Q CB 2.169 30.942 28.738 0.059 0.000 1.444 116 Q HN 0.754 nan 8.270 nan 0.000 0.388 117 S N 0.975 116.715 115.700 0.066 0.000 2.648 117 S HA 1.041 5.511 4.470 -0.000 0.000 0.305 117 S C -0.067 174.544 174.600 0.019 0.000 1.094 117 S CA 0.247 58.473 58.200 0.044 0.000 0.983 117 S CB 2.053 65.285 63.200 0.054 0.000 1.101 117 S HN 1.264 nan 8.310 nan 0.000 0.514 118 G N -0.295 108.513 108.800 0.014 0.000 2.347 118 G HA2 0.119 4.079 3.960 -0.000 0.000 0.477 118 G HA3 0.119 4.079 3.960 -0.000 0.000 0.477 118 G C 0.033 174.935 174.900 0.004 0.000 1.349 118 G CA -0.303 44.799 45.100 0.004 0.000 1.000 118 G HN 1.469 nan 8.290 nan 0.000 0.605 119 V N 0.097 120.011 119.914 -0.000 0.000 2.809 119 V HA 0.026 4.146 4.120 -0.000 0.000 0.256 119 V C 2.283 178.377 176.094 -0.001 0.000 1.080 119 V CA 2.652 64.951 62.300 -0.001 0.000 1.102 119 V CB -1.233 30.588 31.823 -0.004 0.000 0.705 119 V HN 0.847 nan 8.190 nan 0.000 0.475 120 D N 2.085 122.484 120.400 -0.001 0.000 1.989 120 D HA 0.251 4.890 4.640 -0.000 0.000 0.259 120 D C 1.016 177.317 176.300 0.001 0.000 0.992 120 D CA 0.632 54.632 54.000 -0.001 0.000 0.912 120 D CB -0.764 40.035 40.800 -0.002 0.000 1.083 120 D HN 0.788 nan 8.370 nan 0.000 0.441 121 A N -0.345 122.477 122.820 0.003 0.000 1.574 121 A HA 0.235 4.555 4.320 -0.000 0.000 0.304 121 A C 0.510 178.095 177.584 0.002 0.000 0.927 121 A CA -0.165 51.875 52.037 0.005 0.000 0.514 121 A CB -1.750 17.255 19.000 0.008 0.000 1.812 121 A HN 1.266 nan 8.150 nan 0.000 0.245 122 A N 3.062 125.883 122.820 0.001 0.000 2.555 122 A HA 0.430 4.749 4.320 -0.000 0.000 0.233 122 A C 0.894 178.474 177.584 -0.006 0.000 1.060 122 A CA 0.619 52.654 52.037 -0.003 0.000 0.759 122 A CB -0.020 18.978 19.000 -0.003 0.000 0.995 122 A HN 2.227 nan 8.150 nan 0.000 0.506 123 I N 0.518 121.083 120.570 -0.009 0.000 2.291 123 I HA 0.575 4.744 4.170 -0.000 0.000 0.292 123 I C -0.255 175.850 176.117 -0.020 0.000 1.064 123 I CA -0.158 61.133 61.300 -0.015 0.000 1.269 123 I CB 0.199 38.190 38.000 -0.014 0.000 1.418 123 I HN 0.630 nan 8.210 nan 0.000 0.485 124 K N 8.715 129.100 120.400 -0.026 0.000 2.523 124 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 124 K C -2.934 173.640 176.600 -0.045 0.000 0.932 124 K CA -1.824 54.446 56.287 -0.028 0.000 0.812 124 K CB 2.602 35.091 32.500 -0.018 0.000 1.326 124 K HN 0.314 nan 8.250 nan 0.000 0.433 125 P HA -0.003 nan 4.420 nan 0.000 0.260 125 P C 0.372 177.637 177.300 -0.058 0.000 1.185 125 P CA 1.220 64.276 63.100 -0.074 0.000 0.763 125 P CB 0.659 32.334 31.700 -0.042 0.000 0.776 126 G N 3.586 112.331 108.800 -0.090 0.000 3.031 126 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.198 126 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.198 126 G C 0.123 175.011 174.900 -0.019 0.000 1.242 126 G CA -0.530 44.551 45.100 -0.031 0.000 0.878 126 G HN 0.526 nan 8.290 nan 0.000 0.493 127 N N 1.776 120.464 118.700 -0.021 0.000 2.453 127 N HA 0.476 5.216 4.740 -0.000 0.000 0.253 127 N C -0.316 175.194 175.510 0.002 0.000 1.252 127 N CA 0.873 53.924 53.050 0.003 0.000 0.917 127 N CB 0.868 39.357 38.487 0.002 0.000 1.117 127 N HN 0.363 nan 8.380 nan 0.000 0.442 128 T N 1.512 116.082 114.554 0.025 0.000 2.855 128 T HA 0.706 5.056 4.350 -0.000 0.000 0.281 128 T C -0.021 174.693 174.700 0.024 0.000 1.007 128 T CA -0.502 61.617 62.100 0.031 0.000 1.009 128 T CB 0.970 69.871 68.868 0.056 0.000 0.983 128 T HN 0.203 nan 8.240 nan 0.000 0.455 129 L N 3.155 124.389 121.223 0.020 0.000 2.466 129 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 129 L C -2.667 174.212 176.870 0.015 0.000 0.973 129 L CA -2.453 52.395 54.840 0.014 0.000 0.826 129 L CB 2.600 44.663 42.059 0.007 0.000 1.372 129 L HN 0.360 nan 8.230 nan 0.000 0.409 130 P HA 0.152 nan 4.420 nan 0.000 0.264 130 P C 0.425 177.730 177.300 0.008 0.000 1.183 130 P CA 0.216 63.321 63.100 0.007 0.000 0.763 130 P CB 0.501 32.201 31.700 -0.000 0.000 0.807 131 M N 1.705 121.312 119.600 0.012 0.000 2.394 131 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 131 M C 2.018 178.325 176.300 0.011 0.000 1.073 131 M CA 1.050 56.359 55.300 0.016 0.000 1.111 131 M CB -0.362 32.254 32.600 0.027 0.000 1.401 131 M HN 0.256 nan 8.290 nan 0.000 0.448 132 R N 2.191 122.693 120.500 0.003 0.000 2.189 132 R HA -0.201 4.139 4.340 -0.000 0.000 0.252 132 R C 0.253 176.554 176.300 0.001 0.000 1.134 132 R CA 1.896 57.994 56.100 -0.003 0.000 0.954 132 R CB -0.901 29.392 30.300 -0.011 0.000 0.890 132 R HN 0.374 nan 8.270 nan 0.000 0.443 133 N N 0.136 118.837 118.700 0.002 0.000 2.714 133 N HA 0.204 4.944 4.740 -0.000 0.000 0.298 133 N C -0.856 174.656 175.510 0.004 0.000 1.298 133 N CA 0.094 53.145 53.050 0.002 0.000 1.007 133 N CB 0.382 38.869 38.487 0.000 0.000 1.318 133 N HN 0.261 nan 8.380 nan 0.000 0.516 134 I N 0.609 121.183 120.570 0.007 0.000 2.503 134 I HA 0.255 4.425 4.170 -0.000 0.000 0.282 134 I C -2.403 173.719 176.117 0.009 0.000 1.059 134 I CA -2.123 59.181 61.300 0.007 0.000 1.081 134 I CB 2.283 40.288 38.000 0.009 0.000 1.210 134 I HN -0.277 nan 8.210 nan 0.000 0.450 135 P HA -0.121 nan 4.420 nan 0.000 0.255 135 P C -0.033 177.274 177.300 0.010 0.000 1.132 135 P CA 0.229 63.333 63.100 0.006 0.000 0.766 135 P CB -0.016 31.684 31.700 0.001 0.000 0.715 136 V N 3.663 123.586 119.914 0.014 0.000 2.584 136 V HA 0.182 4.302 4.120 -0.000 0.000 0.303 136 V C 1.757 177.861 176.094 0.016 0.000 1.035 136 V CA 2.020 64.332 62.300 0.019 0.000 1.172 136 V CB -0.222 31.614 31.823 0.021 0.000 0.896 136 V HN 1.046 nan 8.190 nan 0.000 0.486 137 G N 3.511 112.323 108.800 0.020 0.000 2.253 137 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 137 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 137 G C 0.375 175.281 174.900 0.010 0.000 0.997 137 G CA 0.033 45.142 45.100 0.016 0.000 0.640 137 G HN 0.740 nan 8.290 nan 0.000 0.496 138 S N 0.815 116.521 115.700 0.010 0.000 2.573 138 S HA 0.413 4.883 4.470 -0.000 0.000 0.277 138 S C 1.788 176.397 174.600 0.015 0.000 1.346 138 S CA 0.877 59.078 58.200 0.003 0.000 1.034 138 S CB 1.419 64.620 63.200 0.002 0.000 0.879 138 S HN 0.999 nan 8.310 nan 0.000 0.528 139 T N -1.142 113.413 114.554 0.002 0.000 3.004 139 T HA 0.240 4.590 4.350 -0.000 0.000 0.243 139 T C 0.532 175.287 174.700 0.092 0.000 1.020 139 T CA 0.232 62.351 62.100 0.032 0.000 1.145 139 T CB -0.453 68.381 68.868 -0.057 0.000 0.876 139 T HN 0.554 nan 8.240 nan 0.000 0.449 140 V N 2.236 122.178 119.914 0.046 0.000 3.532 140 V HA -0.180 3.940 4.120 -0.000 0.000 0.505 140 V C 0.431 176.635 176.094 0.184 0.000 0.682 140 V CA 0.045 62.379 62.300 0.056 0.000 2.056 140 V CB -0.917 30.944 31.823 0.063 0.000 2.484 140 V HN 0.831 nan 8.190 nan 0.000 0.509 141 H N 3.338 122.454 119.070 0.078 0.000 2.839 141 H HA 0.219 4.775 4.556 -0.000 0.000 0.211 141 H C 1.253 176.617 175.328 0.059 0.000 1.535 141 H CA -0.194 55.902 56.048 0.079 0.000 1.621 141 H CB 0.271 30.079 29.762 0.076 0.000 1.522 141 H HN 0.918 nan 8.280 nan 0.000 0.873 142 N N 1.463 120.302 118.700 0.232 0.000 2.377 142 N HA -0.046 4.694 4.740 -0.000 0.000 0.299 142 N C -0.770 174.788 175.510 0.079 0.000 1.251 142 N CA -0.547 52.561 53.050 0.096 0.000 1.130 142 N CB -0.257 38.278 38.487 0.079 0.000 1.487 142 N HN 0.090 nan 8.380 nan 0.000 0.490 143 V N 0.959 120.910 119.914 0.061 0.000 2.673 143 V HA -0.048 4.072 4.120 -0.000 0.000 0.303 143 V C 1.136 177.242 176.094 0.020 0.000 1.046 143 V CA -0.130 62.198 62.300 0.046 0.000 1.126 143 V CB 0.237 32.084 31.823 0.040 0.000 0.934 143 V HN 0.649 nan 8.190 nan 0.000 0.487 144 E N 2.384 122.599 120.200 0.024 0.000 2.451 144 E HA 0.170 4.520 4.350 -0.000 0.000 0.256 144 E C 0.617 177.211 176.600 -0.009 0.000 1.294 144 E CA 0.081 56.486 56.400 0.008 0.000 1.005 144 E CB 0.379 30.090 29.700 0.017 0.000 0.990 144 E HN 0.654 nan 8.360 nan 0.000 0.505 145 M N -0.485 119.099 119.600 -0.025 0.000 2.260 145 M HA 0.140 4.620 4.480 -0.000 0.000 0.295 145 M C -0.504 175.759 176.300 -0.062 0.000 1.042 145 M CA 0.332 55.602 55.300 -0.050 0.000 1.116 145 M CB 0.860 33.418 32.600 -0.071 0.000 1.796 145 M HN 0.163 nan 8.290 nan 0.000 0.617 146 K N 1.614 121.989 120.400 -0.042 0.000 2.427 146 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 146 K C -2.678 173.914 176.600 -0.013 0.000 0.931 146 K CA -1.888 54.380 56.287 -0.033 0.000 0.793 146 K CB 1.811 34.289 32.500 -0.037 0.000 1.211 146 K HN -0.180 nan 8.250 nan 0.000 0.426 147 P HA -0.157 nan 4.420 nan 0.000 0.260 147 P C 0.677 177.979 177.300 0.003 0.000 1.172 147 P CA 1.288 64.385 63.100 -0.004 0.000 0.760 147 P CB 0.469 32.161 31.700 -0.012 0.000 0.773 148 G N 2.999 111.806 108.800 0.012 0.000 2.253 148 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.251 148 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.251 148 G C 1.185 176.102 174.900 0.027 0.000 0.998 148 G CA 0.606 45.718 45.100 0.020 0.000 0.621 148 G HN 0.606 nan 8.290 nan 0.000 0.524 149 K N 0.476 120.888 120.400 0.019 0.000 2.020 149 K HA 0.124 4.444 4.320 -0.000 0.000 0.212 149 K C 2.142 178.767 176.600 0.041 0.000 1.050 149 K CA 2.660 58.959 56.287 0.020 0.000 0.929 149 K CB -0.431 32.071 32.500 0.002 0.000 0.714 149 K HN 1.309 nan 8.250 nan 0.000 0.443 150 G N -1.806 107.023 108.800 0.049 0.000 3.511 150 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 150 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 150 G C 0.209 175.163 174.900 0.090 0.000 1.001 150 G CA -0.074 45.082 45.100 0.093 0.000 0.877 150 G HN 0.789 nan 8.290 nan 0.000 0.450 151 G N -0.596 108.215 108.800 0.018 0.000 3.055 151 G HA2 0.375 4.335 3.960 -0.000 0.000 0.685 151 G HA3 0.375 4.335 3.960 -0.000 0.000 0.685 151 G C -0.360 174.458 174.900 -0.138 0.000 1.212 151 G CA 0.561 45.649 45.100 -0.020 0.000 0.822 151 G HN 0.765 nan 8.290 nan 0.000 0.610 152 Q N -0.039 119.687 119.800 -0.124 0.000 2.451 152 Q HA 0.274 4.614 4.340 -0.000 0.000 0.216 152 Q C 0.986 176.914 176.000 -0.121 0.000 0.746 152 Q CA -0.070 55.641 55.803 -0.154 0.000 0.940 152 Q CB 0.611 29.286 28.738 -0.105 0.000 1.311 152 Q HN 0.610 nan 8.270 nan 0.000 0.481 153 L N 1.536 122.717 121.223 -0.071 0.000 2.349 153 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 153 L C -0.015 176.831 176.870 -0.039 0.000 1.115 153 L CA -0.312 54.498 54.840 -0.050 0.000 0.820 153 L CB 1.054 43.099 42.059 -0.024 0.000 1.135 153 L HN 0.288 nan 8.230 nan 0.000 0.445 154 A N 3.319 126.109 122.820 -0.051 0.000 2.237 154 A HA -0.163 4.156 4.320 -0.000 0.000 0.281 154 A C 0.986 178.538 177.584 -0.053 0.000 1.414 154 A CA 0.612 52.621 52.037 -0.047 0.000 0.733 154 A CB -1.005 17.991 19.000 -0.008 0.000 1.168 154 A HN 0.882 nan 8.150 nan 0.000 0.347 155 R N 0.121 120.574 120.500 -0.079 0.000 2.446 155 R HA 0.190 4.530 4.340 -0.000 0.000 0.254 155 R C 0.869 177.125 176.300 -0.072 0.000 0.918 155 R CA 0.583 56.632 56.100 -0.086 0.000 1.069 155 R CB 0.450 30.669 30.300 -0.134 0.000 1.194 155 R HN 0.784 nan 8.270 nan 0.000 0.534 156 S N 1.302 116.965 115.700 -0.061 0.000 2.562 156 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 156 S C 0.290 174.874 174.600 -0.028 0.000 1.281 156 S CA -0.499 57.679 58.200 -0.036 0.000 1.045 156 S CB 1.004 64.197 63.200 -0.013 0.000 0.962 156 S HN 0.358 nan 8.310 nan 0.000 0.503 157 A N 3.255 126.061 122.820 -0.024 0.000 2.522 157 A HA 0.396 4.715 4.320 -0.000 0.000 0.275 157 A C 1.535 179.149 177.584 0.051 0.000 1.058 157 A CA 0.690 52.716 52.037 -0.017 0.000 0.880 157 A CB -1.778 17.164 19.000 -0.096 0.000 0.946 157 A HN 2.146 nan 8.150 nan 0.000 0.526 158 G N 1.985 110.807 108.800 0.036 0.000 2.179 158 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.220 158 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.220 158 G C 0.615 175.568 174.900 0.088 0.000 0.990 158 G CA 0.725 45.877 45.100 0.087 0.000 0.646 158 G HN 1.937 nan 8.290 nan 0.000 0.517 159 T N -0.955 113.597 114.554 -0.003 0.000 2.689 159 T HA 0.695 5.044 4.350 -0.000 0.000 0.308 159 T C 0.041 174.748 174.700 0.010 0.000 1.021 159 T CA 0.763 62.780 62.100 -0.137 0.000 0.973 159 T CB 1.515 70.304 68.868 -0.131 0.000 1.113 159 T HN 1.847 nan 8.240 nan 0.000 0.522 160 Y N -4.199 116.126 120.300 0.043 0.000 2.972 160 Y HA 0.588 5.138 4.550 -0.000 0.000 0.387 160 Y C -1.896 174.038 175.900 0.057 0.000 1.212 160 Y CA -1.749 56.398 58.100 0.078 0.000 1.147 160 Y CB 0.389 38.903 38.460 0.090 0.000 1.561 160 Y HN 0.575 nan 8.280 nan 0.000 0.454 161 V N 2.057 122.172 119.914 0.336 0.000 2.674 161 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 161 V C -1.045 175.157 176.094 0.181 0.000 1.051 161 V CA -0.486 61.927 62.300 0.189 0.000 0.912 161 V CB 1.556 33.438 31.823 0.098 0.000 1.044 161 V HN 0.821 nan 8.190 nan 0.000 0.464 162 Q N 4.903 124.813 119.800 0.184 0.000 2.288 162 Q HA 0.483 4.823 4.340 -0.000 0.000 0.258 162 Q C -0.494 175.555 176.000 0.082 0.000 0.957 162 Q CA -0.402 55.474 55.803 0.121 0.000 0.919 162 Q CB 1.070 29.876 28.738 0.114 0.000 1.185 162 Q HN 0.735 nan 8.270 nan 0.000 0.408 163 I N 5.715 126.324 120.570 0.064 0.000 2.494 163 I HA -0.068 4.102 4.170 -0.000 0.000 0.289 163 I C 1.132 177.277 176.117 0.047 0.000 1.106 163 I CA -0.179 61.153 61.300 0.054 0.000 1.369 163 I CB 0.702 38.728 38.000 0.045 0.000 1.410 163 I HN 0.680 nan 8.210 nan 0.000 0.523 164 V N 3.483 123.426 119.914 0.048 0.000 3.307 164 V HA 0.517 4.637 4.120 -0.000 0.000 0.253 164 V C 0.739 176.855 176.094 0.038 0.000 1.149 164 V CA 0.533 62.858 62.300 0.041 0.000 1.112 164 V CB -0.241 31.607 31.823 0.041 0.000 0.777 164 V HN 0.706 nan 8.190 nan 0.000 0.464 165 A N 0.387 123.233 122.820 0.043 0.000 2.594 165 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 165 A C -0.127 177.489 177.584 0.053 0.000 1.061 165 A CA -0.360 51.703 52.037 0.043 0.000 0.689 165 A CB 1.442 20.467 19.000 0.041 0.000 1.280 165 A HN 0.219 nan 8.150 nan 0.000 0.406 166 R N 1.220 121.749 120.500 0.048 0.000 2.637 166 R HA 0.174 4.514 4.340 -0.000 0.000 0.446 166 R C -0.431 175.900 176.300 0.053 0.000 1.024 166 R CA 0.001 56.133 56.100 0.054 0.000 1.080 166 R CB 0.004 30.328 30.300 0.040 0.000 1.421 166 R HN 0.913 nan 8.270 nan 0.000 0.593 167 D N 0.036 120.469 120.400 0.056 0.000 2.352 167 D HA 0.194 4.833 4.640 -0.000 0.000 0.238 167 D C 0.897 177.243 176.300 0.077 0.000 1.286 167 D CA 1.030 55.062 54.000 0.054 0.000 0.923 167 D CB 0.200 41.029 40.800 0.048 0.000 1.146 167 D HN 0.240 nan 8.370 nan 0.000 0.471 168 G N -0.354 108.488 108.800 0.070 0.000 2.591 168 G HA2 0.001 3.961 3.960 -0.000 0.000 0.278 168 G HA3 0.001 3.961 3.960 -0.000 0.000 0.278 168 G C 0.450 175.383 174.900 0.056 0.000 1.293 168 G CA 1.357 46.509 45.100 0.087 0.000 0.930 168 G HN 1.409 nan 8.290 nan 0.000 0.562 169 A N -0.822 122.015 122.820 0.028 0.000 2.610 169 A HA 0.682 5.002 4.320 -0.000 0.000 0.286 169 A C -0.088 177.338 177.584 -0.265 0.000 1.306 169 A CA 0.193 52.161 52.037 -0.115 0.000 0.942 169 A CB 0.043 18.935 19.000 -0.178 0.000 1.112 169 A HN 0.700 nan 8.150 nan 0.000 0.527 170 Y N -1.177 119.149 120.300 0.044 0.000 2.499 170 Y HA 0.478 5.027 4.550 -0.000 0.000 0.347 170 Y C 0.162 176.089 175.900 0.045 0.000 0.987 170 Y CA -1.137 56.997 58.100 0.055 0.000 1.044 170 Y CB 2.216 40.726 38.460 0.084 0.000 1.245 170 Y HN 0.119 nan 8.280 nan 0.000 0.461 171 V N -0.526 119.511 119.914 0.205 0.000 2.617 171 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 171 V C -0.056 176.123 176.094 0.142 0.000 1.048 171 V CA -0.614 61.767 62.300 0.134 0.000 0.964 171 V CB 1.377 33.256 31.823 0.093 0.000 1.004 171 V HN 0.822 nan 8.190 nan 0.000 0.466 172 T N 4.320 118.933 114.554 0.099 0.000 2.795 172 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 172 T C -0.807 173.932 174.700 0.066 0.000 0.980 172 T CA -0.513 61.634 62.100 0.079 0.000 1.012 172 T CB 0.831 69.734 68.868 0.058 0.000 0.936 172 T HN 0.543 nan 8.240 nan 0.000 0.457 173 L N 3.728 124.988 121.223 0.062 0.000 2.334 173 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 173 L C 0.426 177.326 176.870 0.050 0.000 1.020 173 L CA -0.832 54.042 54.840 0.058 0.000 0.812 173 L CB 1.596 43.688 42.059 0.056 0.000 1.264 173 L HN 0.805 nan 8.230 nan 0.000 0.439 174 R N 2.339 122.872 120.500 0.056 0.000 2.280 174 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 174 R C -0.824 175.501 176.300 0.042 0.000 1.080 174 R CA -0.687 55.442 56.100 0.050 0.000 1.002 174 R CB 0.189 30.525 30.300 0.060 0.000 1.136 174 R HN 0.336 nan 8.270 nan 0.000 0.509 175 L N 3.369 124.603 121.223 0.019 0.000 2.492 175 L HA 0.056 4.396 4.340 -0.000 0.000 0.280 175 L C 1.831 178.674 176.870 -0.044 0.000 1.240 175 L CA 0.469 55.303 54.840 -0.009 0.000 0.831 175 L CB 0.346 42.397 42.059 -0.012 0.000 1.100 175 L HN 0.667 nan 8.230 nan 0.000 0.505 176 R N 0.921 121.360 120.500 -0.102 0.000 2.127 176 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 176 R C 2.205 178.444 176.300 -0.101 0.000 1.134 176 R CA 1.639 57.634 56.100 -0.174 0.000 0.975 176 R CB -0.222 29.939 30.300 -0.232 0.000 0.865 176 R HN 0.873 nan 8.270 nan 0.000 0.447 177 S N -1.777 113.884 115.700 -0.065 0.000 2.400 177 S HA -0.021 4.449 4.470 -0.000 0.000 0.232 177 S C 1.628 176.212 174.600 -0.027 0.000 1.025 177 S CA 1.277 59.452 58.200 -0.041 0.000 0.993 177 S CB -0.224 62.960 63.200 -0.028 0.000 0.808 177 S HN 0.623 nan 8.310 nan 0.000 0.478 178 G N 0.239 109.027 108.800 -0.020 0.000 2.255 178 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.196 178 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.196 178 G C -0.148 174.754 174.900 0.003 0.000 0.998 178 G CA 0.083 45.181 45.100 -0.004 0.000 0.656 178 G HN 0.644 nan 8.290 nan 0.000 0.490 179 E N 0.883 121.084 120.200 0.001 0.000 2.398 179 E HA 0.413 4.763 4.350 -0.000 0.000 0.263 179 E C 0.400 177.009 176.600 0.015 0.000 1.046 179 E CA -0.048 56.356 56.400 0.007 0.000 0.908 179 E CB 0.196 29.900 29.700 0.006 0.000 0.963 179 E HN 0.190 nan 8.360 nan 0.000 0.431 180 M N 4.118 123.729 119.600 0.018 0.000 2.101 180 M HA 0.315 4.795 4.480 -0.000 0.000 0.340 180 M C -0.267 176.051 176.300 0.029 0.000 1.057 180 M CA -0.158 55.157 55.300 0.025 0.000 0.984 180 M CB 1.037 33.650 32.600 0.022 0.000 1.560 180 M HN 0.388 nan 8.290 nan 0.000 0.435 181 R N 2.310 122.833 120.500 0.038 0.000 2.561 181 R HA 0.466 4.806 4.340 -0.000 0.000 0.297 181 R C -0.757 175.582 176.300 0.066 0.000 0.969 181 R CA -0.602 55.529 56.100 0.052 0.000 0.879 181 R CB 2.279 32.607 30.300 0.047 0.000 1.178 181 R HN 0.637 nan 8.270 nan 0.000 0.445 182 K N 1.898 122.345 120.400 0.078 0.000 2.126 182 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 182 K C -0.868 175.816 176.600 0.141 0.000 1.007 182 K CA -0.524 55.818 56.287 0.092 0.000 0.928 182 K CB 1.526 34.022 32.500 -0.007 0.000 1.013 182 K HN 0.262 nan 8.250 nan 0.000 0.473 183 V N 0.812 120.881 119.914 0.259 0.000 3.236 183 V HA 0.001 4.121 4.120 -0.000 0.000 0.287 183 V C 0.171 176.534 176.094 0.448 0.000 1.491 183 V CA -0.761 61.703 62.300 0.274 0.000 1.037 183 V CB 1.861 33.751 31.823 0.112 0.000 1.160 183 V HN 0.882 nan 8.190 nan 0.000 0.453 184 E N 0.966 121.329 120.200 0.271 0.000 2.516 184 E HA 0.158 4.508 4.350 -0.000 0.000 0.199 184 E C 1.473 178.003 176.600 -0.118 0.000 1.069 184 E CA 1.006 57.399 56.400 -0.013 0.000 0.876 184 E CB 0.106 29.783 29.700 -0.038 0.000 0.843 184 E HN 1.044 nan 8.360 nan 0.000 0.530 185 A N 0.847 123.665 122.820 -0.002 0.000 1.693 185 A HA -0.363 3.957 4.320 -0.000 0.000 0.227 185 A C 1.450 179.016 177.584 -0.030 0.000 0.457 185 A CA 1.785 53.812 52.037 -0.017 0.000 1.106 185 A CB -1.951 17.017 19.000 -0.053 0.000 1.453 185 A HN 0.433 nan 8.150 nan 0.000 0.714 186 D N 0.073 120.436 120.400 -0.061 0.000 2.315 186 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 186 D C 0.717 177.006 176.300 -0.018 0.000 0.977 186 D CA 1.058 55.033 54.000 -0.041 0.000 0.894 186 D CB -0.758 40.009 40.800 -0.055 0.000 0.910 186 D HN 0.674 nan 8.370 nan 0.000 0.490 187 C N 2.248 121.542 119.300 -0.010 0.000 2.648 187 C HA 0.150 4.610 4.460 -0.000 0.000 0.415 187 C C 1.135 176.134 174.990 0.016 0.000 1.366 187 C CA -0.728 58.293 59.018 0.006 0.000 1.756 187 C CB -0.434 27.315 27.740 0.015 0.000 2.549 187 C HN 0.172 nan 8.230 nan 0.000 0.597 188 R N 2.147 122.660 120.500 0.021 0.000 2.801 188 R HA 0.572 4.912 4.340 -0.000 0.000 0.273 188 R C -0.101 176.224 176.300 0.041 0.000 1.080 188 R CA 0.040 56.158 56.100 0.031 0.000 1.197 188 R CB 0.366 30.689 30.300 0.037 0.000 1.109 188 R HN 0.861 nan 8.270 nan 0.000 0.535 189 A N 0.459 123.307 122.820 0.046 0.000 2.585 189 A HA 0.321 4.641 4.320 -0.000 0.000 0.299 189 A C -1.042 176.569 177.584 0.046 0.000 1.047 189 A CA -0.713 51.358 52.037 0.056 0.000 0.723 189 A CB 1.649 20.679 19.000 0.049 0.000 1.275 189 A HN 0.512 nan 8.150 nan 0.000 0.408 190 T N 3.039 117.629 114.554 0.059 0.000 2.859 190 T HA 0.541 4.891 4.350 -0.000 0.000 0.281 190 T C 0.024 174.631 174.700 -0.155 0.000 1.005 190 T CA -0.506 61.589 62.100 -0.009 0.000 1.025 190 T CB 0.701 69.603 68.868 0.056 0.000 0.977 190 T HN 0.489 nan 8.240 nan 0.000 0.458 191 L N 3.173 124.285 121.223 -0.186 0.000 2.416 191 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 191 L C 1.151 177.766 176.870 -0.425 0.000 1.161 191 L CA 0.905 55.620 54.840 -0.209 0.000 0.845 191 L CB -0.093 41.896 42.059 -0.117 0.000 1.119 191 L HN 1.054 nan 8.230 nan 0.000 0.464 192 G N 4.109 112.725 108.800 -0.307 0.000 2.408 192 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.682 192 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.682 192 G C -1.052 173.870 174.900 0.037 0.000 1.303 192 G CA -0.878 44.088 45.100 -0.224 0.000 0.966 192 G HN 0.588 nan 8.290 nan 0.000 0.560 193 E N -0.658 119.704 120.200 0.270 0.000 2.191 193 E HA 0.524 4.873 4.350 -0.000 0.000 0.278 193 E C 0.577 177.433 176.600 0.427 0.000 0.972 193 E CA -0.820 55.824 56.400 0.407 0.000 0.804 193 E CB 2.728 32.555 29.700 0.213 0.000 1.110 193 E HN 1.004 nan 8.360 nan 0.000 0.394 194 V N 3.095 123.006 119.914 -0.005 0.000 2.843 194 V HA 0.070 4.190 4.120 -0.000 0.000 0.305 194 V C 0.814 176.860 176.094 -0.081 0.000 1.120 194 V CA 0.834 62.863 62.300 -0.452 0.000 1.254 194 V CB 0.372 31.995 31.823 -0.332 0.000 0.901 194 V HN 0.809 nan 8.190 nan 0.000 0.503 195 G N 4.541 113.293 108.800 -0.080 0.000 2.683 195 G HA2 0.267 4.227 3.960 -0.000 0.000 0.260 195 G HA3 0.267 4.227 3.960 -0.000 0.000 0.260 195 G C 0.496 175.400 174.900 0.006 0.000 1.238 195 G CA 0.649 45.753 45.100 0.007 0.000 0.934 195 G HN 1.532 nan 8.290 nan 0.000 0.534 196 N N -1.706 117.008 118.700 0.024 0.000 2.639 196 N HA -0.304 4.436 4.740 -0.000 0.000 0.220 196 N C 1.547 177.094 175.510 0.062 0.000 0.636 196 N CA 2.981 56.048 53.050 0.029 0.000 1.703 196 N CB -1.327 37.153 38.487 -0.012 0.000 1.667 196 N HN 2.145 nan 8.380 nan 0.000 0.359 197 A N -0.514 122.358 122.820 0.086 0.000 3.250 197 A HA -0.292 4.028 4.320 -0.000 0.000 0.237 197 A C 1.321 178.973 177.584 0.113 0.000 0.676 197 A CA 2.240 54.341 52.037 0.107 0.000 1.294 197 A CB -2.374 16.683 19.000 0.095 0.000 1.250 197 A HN 0.781 nan 8.150 nan 0.000 0.686 198 E N -1.285 118.975 120.200 0.101 0.000 2.171 198 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 198 E C 1.545 178.225 176.600 0.133 0.000 0.997 198 E CA 1.248 57.705 56.400 0.095 0.000 0.810 198 E CB -0.314 29.436 29.700 0.082 0.000 0.738 198 E HN 0.880 nan 8.360 nan 0.000 0.467 199 H N 1.381 120.468 119.070 0.029 0.000 2.286 199 H HA -0.242 4.314 4.556 -0.000 0.000 0.284 199 H C 1.950 177.293 175.328 0.025 0.000 1.116 199 H CA 2.422 58.486 56.048 0.026 0.000 1.175 199 H CB -0.459 29.312 29.762 0.014 0.000 1.347 199 H HN 0.150 nan 8.280 nan 0.000 0.475 200 M N -0.945 118.629 119.600 -0.043 0.000 2.260 200 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 200 M C 1.672 177.937 176.300 -0.058 0.000 1.066 200 M CA 1.044 56.273 55.300 -0.118 0.000 1.082 200 M CB -0.201 32.368 32.600 -0.051 0.000 1.388 200 M HN 0.117 nan 8.290 nan 0.000 0.419 201 L N 0.511 121.735 121.223 0.002 0.000 2.610 201 L HA 0.026 4.366 4.340 -0.000 0.000 0.232 201 L C 1.018 177.901 176.870 0.021 0.000 1.149 201 L CA 0.745 55.594 54.840 0.015 0.000 0.872 201 L CB -1.183 40.896 42.059 0.033 0.000 0.992 201 L HN 0.280 nan 8.230 nan 0.000 0.447 202 R N -2.114 118.399 120.500 0.022 0.000 2.615 202 R HA 0.312 4.651 4.340 -0.000 0.000 0.270 202 R C 0.781 177.096 176.300 0.025 0.000 1.081 202 R CA -0.142 55.984 56.100 0.044 0.000 1.154 202 R CB 0.339 30.687 30.300 0.080 0.000 1.063 202 R HN -0.163 nan 8.270 nan 0.000 0.519 203 V N 0.358 120.298 119.914 0.044 0.000 3.219 203 V HA 0.124 4.244 4.120 -0.000 0.000 0.240 203 V C 0.882 176.998 176.094 0.037 0.000 1.222 203 V CA 0.684 63.005 62.300 0.035 0.000 1.181 203 V CB -0.536 31.318 31.823 0.052 0.000 0.941 203 V HN 0.780 nan 8.190 nan 0.000 0.471 204 L N 0.163 121.423 121.223 0.061 0.000 4.467 204 L HA -0.249 4.091 4.340 -0.000 0.000 0.053 204 L C 1.494 178.390 176.870 0.042 0.000 3.826 204 L CA 2.666 57.538 54.840 0.053 0.000 1.082 204 L CB -2.154 39.915 42.059 0.017 0.000 3.280 204 L HN 0.862 nan 8.230 nan 0.000 0.950 205 G N -0.056 108.756 108.800 0.020 0.000 2.132 205 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 205 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 205 G C 0.029 174.944 174.900 0.025 0.000 1.000 205 G CA 1.202 46.331 45.100 0.049 0.000 0.693 205 G HN 0.967 nan 8.290 nan 0.000 0.515 206 K N -2.843 117.532 120.400 -0.041 0.000 2.578 206 K HA 0.837 5.156 4.320 -0.000 0.000 0.287 206 K C 1.049 177.563 176.600 -0.144 0.000 1.010 206 K CA -0.260 55.979 56.287 -0.080 0.000 0.889 206 K CB 0.750 33.194 32.500 -0.093 0.000 1.514 206 K HN 0.791 nan 8.250 nan 0.000 0.424 207 A N 0.881 123.616 122.820 -0.142 0.000 1.898 207 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 207 A C 2.001 179.428 177.584 -0.262 0.000 1.181 207 A CA 1.975 53.920 52.037 -0.153 0.000 0.620 207 A CB -1.364 17.572 19.000 -0.107 0.000 0.819 207 A HN 0.879 nan 8.150 nan 0.000 0.442 208 G N -0.375 108.202 108.800 -0.372 0.000 2.422 208 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.218 208 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.218 208 G C 1.728 175.925 174.900 -1.172 0.000 1.146 208 G CA 1.413 46.136 45.100 -0.629 0.000 0.769 208 G HN 0.780 nan 8.290 nan 0.000 0.547 209 A N 1.270 123.438 122.820 -1.085 0.000 1.917 209 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 209 A C 2.817 180.066 177.584 -0.557 0.000 1.182 209 A CA 2.458 53.880 52.037 -1.025 0.000 0.633 209 A CB -0.815 18.013 19.000 -0.286 0.000 0.819 209 A HN 0.832 nan 8.150 nan 0.000 0.448 210 A N -0.781 121.847 122.820 -0.321 0.000 1.930 210 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 210 A C 2.200 179.723 177.584 -0.101 0.000 1.175 210 A CA 1.380 53.336 52.037 -0.134 0.000 0.627 210 A CB -0.382 18.558 19.000 -0.099 0.000 0.815 210 A HN 0.403 nan 8.150 nan 0.000 0.443 211 R N -0.551 119.835 120.500 -0.189 0.000 2.075 211 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 211 R C 1.580 177.928 176.300 0.079 0.000 1.126 211 R CA 1.436 57.497 56.100 -0.065 0.000 0.963 211 R CB -1.072 29.172 30.300 -0.093 0.000 0.858 211 R HN 0.937 nan 8.270 nan 0.000 0.435 212 W N 0.899 122.235 121.300 0.060 0.000 3.468 212 W HA 0.262 4.922 4.660 0.000 0.000 0.352 212 W C 0.145 176.718 176.519 0.090 0.000 1.212 212 W CA -0.857 56.536 57.345 0.080 0.000 1.770 212 W CB -0.627 28.885 29.460 0.087 0.000 1.005 212 W HN -0.104 nan 8.180 nan 0.000 0.766 213 R N 0.287 120.990 120.500 0.338 0.000 2.600 213 R HA 0.302 4.642 4.340 -0.000 0.000 0.392 213 R C 1.452 177.852 176.300 0.167 0.000 1.032 213 R CA 0.250 56.500 56.100 0.250 0.000 1.139 213 R CB 0.502 30.928 30.300 0.210 0.000 1.400 213 R HN 0.252 nan 8.270 nan 0.000 0.566 214 G N 0.872 109.766 108.800 0.156 0.000 2.159 214 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 214 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 214 G C 0.069 175.025 174.900 0.093 0.000 0.977 214 G CA 0.066 45.236 45.100 0.117 0.000 0.652 214 G HN 0.153 nan 8.290 nan 0.000 0.531 215 V N 2.954 122.915 119.914 0.078 0.000 2.348 215 V HA 0.501 4.621 4.120 -0.000 0.000 0.270 215 V C 0.999 177.124 176.094 0.052 0.000 1.037 215 V CA -0.471 61.867 62.300 0.063 0.000 0.872 215 V CB 0.799 32.643 31.823 0.034 0.000 1.002 215 V HN 0.556 nan 8.190 nan 0.000 0.464 216 R N 6.370 126.922 120.500 0.087 0.000 2.674 216 R HA 0.640 4.980 4.340 -0.000 0.000 0.266 216 R C -2.673 173.696 176.300 0.114 0.000 1.016 216 R CA -2.066 54.081 56.100 0.080 0.000 1.062 216 R CB 0.462 30.806 30.300 0.074 0.000 1.142 216 R HN 0.344 nan 8.270 nan 0.000 0.517 217 P HA 0.009 nan 4.420 nan 0.000 0.269 217 P C -0.639 176.746 177.300 0.142 0.000 1.209 217 P CA -0.041 63.092 63.100 0.055 0.000 0.776 217 P CB 0.537 32.254 31.700 0.027 0.000 0.876 218 T N 1.640 116.198 114.554 0.008 0.000 2.767 218 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 218 T C 0.091 174.819 174.700 0.048 0.000 0.973 218 T CA -0.410 61.709 62.100 0.031 0.000 0.996 218 T CB 0.658 69.376 68.868 -0.250 0.000 0.927 218 T HN 0.079 nan 8.240 nan 0.000 0.456 219 V N 4.950 124.913 119.914 0.083 0.000 2.370 219 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 219 V C 0.604 176.677 176.094 -0.035 0.000 1.029 219 V CA -1.024 61.281 62.300 0.009 0.000 0.870 219 V CB 0.995 32.814 31.823 -0.006 0.000 0.984 219 V HN 0.759 nan 8.190 nan 0.000 0.451 220 R N 3.018 123.499 120.500 -0.032 0.000 2.570 220 R HA 0.207 4.547 4.340 -0.000 0.000 0.277 220 R C 1.615 177.855 176.300 -0.099 0.000 1.039 220 R CA 0.582 56.659 56.100 -0.039 0.000 1.065 220 R CB 0.348 30.658 30.300 0.016 0.000 0.964 220 R HN 0.925 nan 8.270 nan 0.000 0.428 221 G N 0.701 109.380 108.800 -0.202 0.000 2.442 221 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 221 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 221 G C 1.310 176.258 174.900 0.081 0.000 1.141 221 G CA 1.248 46.151 45.100 -0.328 0.000 0.763 221 G HN 0.623 nan 8.290 nan 0.000 0.554 222 T N 0.660 115.298 114.554 0.141 0.000 2.977 222 T HA 0.144 4.494 4.350 -0.000 0.000 0.271 222 T C 2.403 177.134 174.700 0.052 0.000 1.105 222 T CA 1.669 63.831 62.100 0.105 0.000 1.116 222 T CB -0.302 68.664 68.868 0.163 0.000 0.878 222 T HN 0.312 nan 8.240 nan 0.000 0.509 223 A N 0.146 122.983 122.820 0.028 0.000 2.178 223 A HA 0.419 4.739 4.320 -0.000 0.000 0.211 223 A C 1.141 178.724 177.584 -0.000 0.000 1.157 223 A CA 0.151 52.193 52.037 0.010 0.000 0.780 223 A CB -0.190 18.810 19.000 -0.001 0.000 0.828 223 A HN 0.528 nan 8.150 nan 0.000 0.476 224 M N -0.781 118.819 119.600 -0.000 0.000 2.531 224 M HA 0.252 4.732 4.480 -0.000 0.000 0.262 224 M C -0.417 175.885 176.300 0.004 0.000 1.168 224 M CA -0.393 54.903 55.300 -0.006 0.000 0.926 224 M CB 0.424 33.014 32.600 -0.017 0.000 1.445 224 M HN 0.177 nan 8.290 nan 0.000 0.531 225 N N -0.006 118.692 118.700 -0.004 0.000 2.456 225 N HA 0.253 4.993 4.740 -0.000 0.000 0.296 225 N C -2.139 173.362 175.510 -0.016 0.000 1.102 225 N CA -1.432 51.612 53.050 -0.010 0.000 0.924 225 N CB 1.325 39.803 38.487 -0.014 0.000 1.186 225 N HN 0.281 nan 8.380 nan 0.000 0.492 226 P HA -0.210 nan 4.420 nan 0.000 0.218 226 P C 1.328 178.595 177.300 -0.056 0.000 1.146 226 P CA 0.732 63.805 63.100 -0.045 0.000 0.820 226 P CB 0.237 31.912 31.700 -0.042 0.000 0.778 227 V N -0.914 118.975 119.914 -0.042 0.000 2.719 227 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 227 V C 1.579 177.641 176.094 -0.053 0.000 1.065 227 V CA 2.009 64.282 62.300 -0.045 0.000 1.086 227 V CB -0.812 30.992 31.823 -0.032 0.000 0.700 227 V HN -0.021 nan 8.190 nan 0.000 0.467 228 D N -0.751 119.622 120.400 -0.044 0.000 2.149 228 D HA 0.063 4.703 4.640 -0.000 0.000 0.206 228 D C 0.770 177.042 176.300 -0.046 0.000 0.967 228 D CA 1.312 55.285 54.000 -0.045 0.000 0.848 228 D CB 0.057 40.839 40.800 -0.031 0.000 0.998 228 D HN 0.681 nan 8.370 nan 0.000 0.474 229 H N -1.181 117.784 119.070 -0.174 0.000 3.029 229 H HA 0.126 4.682 4.556 -0.000 0.000 0.358 229 H C -2.296 172.891 175.328 -0.236 0.000 1.129 229 H CA -1.301 54.596 56.048 -0.250 0.000 1.230 229 H CB 2.443 32.041 29.762 -0.274 0.000 1.827 229 H HN -0.324 nan 8.280 nan 0.000 0.530 230 P HA -0.195 nan 4.420 nan 0.000 0.221 230 P C -0.313 176.737 177.300 -0.416 0.000 1.153 230 P CA 1.697 64.406 63.100 -0.651 0.000 0.858 230 P CB -0.020 31.215 31.700 -0.774 0.000 0.783 231 H N -2.408 116.436 119.070 -0.377 0.000 2.517 231 H HA 0.588 5.144 4.556 -0.000 0.000 0.346 231 H C 0.588 175.860 175.328 -0.094 0.000 1.222 231 H CA -0.849 55.072 56.048 -0.210 0.000 1.314 231 H CB 0.966 30.627 29.762 -0.168 0.000 1.609 231 H HN 0.054 nan 8.280 nan 0.000 0.571 232 G N -0.909 107.880 108.800 -0.019 0.000 3.069 232 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 232 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 232 G C -0.054 174.830 174.900 -0.027 0.000 1.161 232 G CA -0.297 44.798 45.100 -0.008 0.000 0.804 232 G HN 1.198 nan 8.290 nan 0.000 0.608 233 G N 0.119 108.906 108.800 -0.022 0.000 2.286 233 G HA2 0.600 4.560 3.960 -0.000 0.000 0.118 233 G HA3 0.600 4.560 3.960 -0.000 0.000 0.118 233 G C 1.478 176.371 174.900 -0.012 0.000 1.267 233 G CA 1.547 46.636 45.100 -0.017 0.000 1.171 233 G HN 2.893 nan 8.290 nan 0.000 0.465 234 G N -0.202 108.591 108.800 -0.012 0.000 2.338 234 G HA2 0.173 4.133 3.960 -0.000 0.000 0.296 234 G HA3 0.173 4.133 3.960 -0.000 0.000 0.296 234 G C 0.719 175.620 174.900 0.002 0.000 1.040 234 G CA 1.849 46.945 45.100 -0.005 0.000 1.004 234 G HN 2.235 nan 8.290 nan 0.000 0.509 235 E N -2.768 117.432 120.200 0.000 0.000 4.145 235 E HA -0.201 4.149 4.350 -0.000 0.000 0.296 235 E C 1.222 177.825 176.600 0.005 0.000 0.666 235 E CA 3.427 59.829 56.400 0.002 0.000 1.214 235 E CB -1.264 28.437 29.700 0.003 0.000 1.679 235 E HN 2.493 nan 8.360 nan 0.000 0.406 236 G N -2.170 106.635 108.800 0.008 0.000 1.875 236 G HA2 0.427 4.387 3.960 -0.000 0.000 0.218 236 G HA3 0.427 4.387 3.960 -0.000 0.000 0.218 236 G C -0.112 174.800 174.900 0.019 0.000 1.648 236 G CA -0.065 45.042 45.100 0.012 0.000 0.941 236 G HN 0.227 nan 8.290 nan 0.000 0.689 237 R N 0.569 121.084 120.500 0.025 0.000 3.957 237 R HA -0.276 4.064 4.340 -0.000 0.000 0.247 237 R C 1.077 177.410 176.300 0.056 0.000 0.383 237 R CA 1.649 57.774 56.100 0.042 0.000 0.955 237 R CB -1.785 28.537 30.300 0.037 0.000 0.946 237 R HN 1.735 nan 8.270 nan 0.000 0.580 238 N N -1.933 116.804 118.700 0.062 0.000 6.832 238 N HA -0.180 4.560 4.740 -0.000 0.000 0.417 238 N C 0.110 175.724 175.510 0.174 0.000 0.938 238 N CA 1.618 54.714 53.050 0.076 0.000 1.317 238 N CB -0.965 37.540 38.487 0.030 0.000 0.820 238 N HN 0.538 nan 8.380 nan 0.000 0.305 239 F N -2.067 117.866 119.950 -0.029 0.000 1.870 239 F HA 0.298 4.825 4.527 -0.000 0.000 0.237 239 F C 1.388 177.161 175.800 -0.045 0.000 1.280 239 F CA 1.689 59.657 58.000 -0.053 0.000 1.195 239 F CB -0.638 38.309 39.000 -0.089 0.000 2.094 239 F HN 0.996 nan 8.300 nan 0.000 0.105 240 G N 2.996 111.999 108.800 0.338 0.000 2.219 240 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.271 240 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.271 240 G C 0.168 175.165 174.900 0.161 0.000 0.991 240 G CA 0.981 46.191 45.100 0.184 0.000 0.685 240 G HN 0.380 nan 8.290 nan 0.000 0.531 241 K N 0.069 120.540 120.400 0.118 0.000 2.090 241 K HA 0.354 4.674 4.320 -0.000 0.000 0.250 241 K C 0.073 176.839 176.600 0.276 0.000 1.004 241 K CA -0.605 55.728 56.287 0.076 0.000 0.919 241 K CB 0.500 32.824 32.500 -0.293 0.000 1.045 241 K HN 0.406 nan 8.250 nan 0.000 0.471 242 H N 2.049 121.219 119.070 0.166 0.000 2.638 242 H HA 0.170 4.726 4.556 -0.000 0.000 0.242 242 H C -2.009 173.443 175.328 0.208 0.000 1.610 242 H CA -1.753 54.393 56.048 0.162 0.000 1.275 242 H CB -0.050 29.771 29.762 0.099 0.000 1.583 242 H HN 0.168 nan 8.280 nan 0.000 0.556 243 P HA -0.217 nan 4.420 nan 0.000 0.259 243 P C -0.123 177.408 177.300 0.386 0.000 1.120 243 P CA 0.749 64.090 63.100 0.403 0.000 0.759 243 P CB 0.331 32.161 31.700 0.217 0.000 0.704 244 V N 0.443 120.646 119.914 0.481 0.000 3.103 244 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 244 V C 0.027 176.215 176.094 0.156 0.000 1.322 244 V CA -0.502 61.931 62.300 0.222 0.000 1.063 244 V CB 1.753 33.640 31.823 0.107 0.000 1.090 244 V HN 0.489 nan 8.190 nan 0.000 0.462 245 T N -1.345 113.308 114.554 0.165 0.000 2.788 245 T HA 0.510 4.859 4.350 -0.000 0.000 0.280 245 T C -1.840 172.840 174.700 -0.034 0.000 0.984 245 T CA -1.276 60.963 62.100 0.232 0.000 0.972 245 T CB 0.846 70.047 68.868 0.556 0.000 1.039 245 T HN 0.758 nan 8.240 nan 0.000 0.530 246 P HA 0.040 nan 4.420 nan 0.000 0.244 246 P C -0.269 176.454 177.300 -0.961 0.000 1.211 246 P CA 0.636 63.318 63.100 -0.698 0.000 0.760 246 P CB -0.042 30.965 31.700 -1.154 0.000 0.961 247 W N -0.784 120.499 121.300 -0.029 0.000 1.645 247 W HA 0.358 5.018 4.660 -0.000 0.000 0.315 247 W C 0.781 177.271 176.519 -0.050 0.000 0.870 247 W CA -0.295 57.028 57.345 -0.036 0.000 2.483 247 W CB -0.155 29.298 29.460 -0.011 0.000 1.339 247 W HN 0.091 nan 8.180 nan 0.000 0.549 248 G N 1.141 109.963 108.800 0.037 0.000 2.216 248 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.269 248 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.269 248 G C 0.349 175.295 174.900 0.076 0.000 0.981 248 G CA 0.734 45.841 45.100 0.011 0.000 0.658 248 G HN 0.114 nan 8.290 nan 0.000 0.539 249 V N 2.977 122.981 119.914 0.150 0.000 2.673 249 V HA 0.221 4.341 4.120 -0.000 0.000 0.303 249 V C 0.950 177.118 176.094 0.124 0.000 1.046 249 V CA 0.145 62.524 62.300 0.132 0.000 1.126 249 V CB 1.192 33.109 31.823 0.157 0.000 0.934 249 V HN 0.579 nan 8.190 nan 0.000 0.487 250 Q N 3.591 123.451 119.800 0.099 0.000 2.314 250 Q HA 0.361 4.701 4.340 -0.000 0.000 0.258 250 Q C 0.002 176.072 176.000 0.116 0.000 0.954 250 Q CA -0.127 55.741 55.803 0.109 0.000 0.890 250 Q CB 0.535 29.326 28.738 0.088 0.000 1.210 250 Q HN 0.704 nan 8.270 nan 0.000 0.410 251 T N 1.000 115.637 114.554 0.138 0.000 2.864 251 T HA 0.394 4.743 4.350 -0.000 0.000 0.276 251 T C -0.475 174.287 174.700 0.104 0.000 1.006 251 T CA -0.769 61.408 62.100 0.129 0.000 0.970 251 T CB 0.403 69.370 68.868 0.165 0.000 1.420 251 T HN 0.626 nan 8.240 nan 0.000 0.601 252 K N 0.698 121.150 120.400 0.087 0.000 4.854 252 K HA -0.034 4.286 4.320 -0.000 0.000 0.338 252 K C 0.434 177.064 176.600 0.049 0.000 1.013 252 K CA 1.080 57.404 56.287 0.061 0.000 1.072 252 K CB -1.696 30.838 32.500 0.056 0.000 1.642 252 K HN 1.317 nan 8.250 nan 0.000 0.426 253 G N 1.775 110.599 108.800 0.041 0.000 2.256 253 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.272 253 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.272 253 G C 0.495 175.415 174.900 0.034 0.000 1.076 253 G CA 0.340 45.459 45.100 0.032 0.000 0.882 253 G HN 0.449 nan 8.290 nan 0.000 0.497 254 K N -0.448 119.976 120.400 0.040 0.000 2.353 254 K HA 0.229 4.549 4.320 -0.000 0.000 0.195 254 K C 1.650 178.267 176.600 0.028 0.000 1.031 254 K CA 0.780 57.089 56.287 0.038 0.000 1.079 254 K CB 0.085 32.614 32.500 0.049 0.000 0.857 254 K HN 0.544 nan 8.250 nan 0.000 0.535 255 K N -1.469 118.946 120.400 0.025 0.000 10.547 255 K HA -0.330 3.990 4.320 -0.000 0.000 0.484 255 K C 0.612 177.220 176.600 0.014 0.000 0.714 255 K CA 3.046 59.343 56.287 0.017 0.000 1.780 255 K CB -1.546 30.962 32.500 0.014 0.000 0.737 255 K HN 0.299 nan 8.250 nan 0.000 1.144 256 T N -3.089 111.472 114.554 0.012 0.000 11.811 256 T HA -0.260 4.090 4.350 -0.000 0.000 0.388 256 T C 0.093 174.794 174.700 0.001 0.000 1.661 256 T CA 1.433 63.537 62.100 0.006 0.000 2.701 256 T CB -1.266 67.605 68.868 0.005 0.000 2.550 256 T HN 0.529 nan 8.240 nan 0.000 0.719 257 R N 2.656 123.158 120.500 0.003 0.000 2.478 257 R HA 0.271 4.611 4.340 -0.000 0.000 0.277 257 R C -0.405 175.896 176.300 0.001 0.000 0.913 257 R CA 1.632 57.733 56.100 0.002 0.000 1.125 257 R CB -0.501 29.801 30.300 0.004 0.000 0.863 257 R HN 0.747 nan 8.270 nan 0.000 0.426 258 S N 2.983 118.683 115.700 0.001 0.000 2.481 258 S HA 0.280 4.750 4.470 -0.000 0.000 0.262 258 S C -0.626 173.976 174.600 0.003 0.000 1.061 258 S CA -0.723 57.478 58.200 0.001 0.000 1.039 258 S CB 0.545 63.744 63.200 -0.002 0.000 1.170 258 S HN 0.777 nan 8.310 nan 0.000 0.437 259 N N 2.512 121.217 118.700 0.008 0.000 3.296 259 N HA 0.341 5.081 4.740 -0.000 0.000 0.266 259 N C 0.429 175.949 175.510 0.016 0.000 0.984 259 N CA 0.744 53.803 53.050 0.015 0.000 1.228 259 N CB 0.016 38.518 38.487 0.026 0.000 1.239 259 N HN 0.644 nan 8.380 nan 0.000 1.043 260 K N -0.539 119.869 120.400 0.014 0.000 3.467 260 K HA -0.246 4.074 4.320 -0.000 0.000 0.375 260 K C 1.328 177.936 176.600 0.014 0.000 0.589 260 K CA 1.609 57.899 56.287 0.004 0.000 1.651 260 K CB -0.864 31.636 32.500 0.000 0.000 1.135 260 K HN 0.135 nan 8.250 nan 0.000 0.459 261 R N 1.163 121.683 120.500 0.035 0.000 2.148 261 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 261 R C 1.749 178.125 176.300 0.127 0.000 1.103 261 R CA 2.091 58.228 56.100 0.062 0.000 0.983 261 R CB -0.003 30.333 30.300 0.059 0.000 0.874 261 R HN 0.514 nan 8.270 nan 0.000 0.451 262 T N -3.828 110.806 114.554 0.133 0.000 3.084 262 T HA 0.120 4.470 4.350 -0.000 0.000 0.270 262 T C 0.635 175.435 174.700 0.166 0.000 1.008 262 T CA -0.235 62.027 62.100 0.271 0.000 0.900 262 T CB 0.436 69.423 68.868 0.198 0.000 1.084 262 T HN -0.036 nan 8.240 nan 0.000 0.538 263 D N 2.164 122.584 120.400 0.034 0.000 2.149 263 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 263 D C 1.967 178.202 176.300 -0.107 0.000 0.990 263 D CA 0.954 54.941 54.000 -0.021 0.000 0.839 263 D CB -0.097 40.682 40.800 -0.035 0.000 0.948 263 D HN 0.401 nan 8.370 nan 0.000 0.460 264 K N -0.115 120.129 120.400 -0.260 0.000 2.049 264 K HA -0.216 4.104 4.320 -0.000 0.000 0.219 264 K C 1.847 178.161 176.600 -0.475 0.000 1.056 264 K CA 1.501 57.486 56.287 -0.504 0.000 0.946 264 K CB -0.383 31.567 32.500 -0.916 0.000 0.723 264 K HN 0.208 nan 8.250 nan 0.000 0.453 265 F N 0.500 120.386 119.950 -0.107 0.000 2.558 265 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 265 F C 0.924 176.673 175.800 -0.085 0.000 1.119 265 F CA -0.332 57.590 58.000 -0.131 0.000 1.451 265 F CB -0.115 38.815 39.000 -0.117 0.000 1.091 265 F HN -0.067 nan 8.300 nan 0.000 0.563 266 I N 0.098 120.713 120.570 0.075 0.000 2.452 266 I HA -0.018 4.151 4.170 -0.000 0.000 0.287 266 I C 0.993 177.108 176.117 -0.003 0.000 1.079 266 I CA 0.157 61.479 61.300 0.038 0.000 1.387 266 I CB 0.981 38.996 38.000 0.025 0.000 1.404 266 I HN -0.117 nan 8.210 nan 0.000 0.522 267 V N 6.464 126.380 119.914 0.003 0.000 2.672 267 V HA 0.216 4.336 4.120 -0.000 0.000 0.242 267 V C 0.922 177.013 176.094 -0.005 0.000 1.059 267 V CA 0.679 62.974 62.300 -0.009 0.000 1.081 267 V CB -0.066 31.756 31.823 -0.001 0.000 0.752 267 V HN 0.689 nan 8.190 nan 0.000 0.472 268 R N 0.326 120.828 120.500 0.003 0.000 2.522 268 R HA 0.338 4.678 4.340 -0.000 0.000 0.283 268 R C -0.818 175.486 176.300 0.006 0.000 1.074 268 R CA -0.703 55.398 56.100 0.003 0.000 0.925 268 R CB 1.509 31.812 30.300 0.005 0.000 1.205 268 R HN 0.090 nan 8.270 nan 0.000 0.436 269 R N 2.215 122.717 120.500 0.004 0.000 2.774 269 R HA 0.114 4.454 4.340 -0.000 0.000 0.269 269 R C 0.240 176.543 176.300 0.004 0.000 1.068 269 R CA -0.149 55.954 56.100 0.004 0.000 1.180 269 R CB 0.284 30.585 30.300 0.003 0.000 1.077 269 R HN 0.715 nan 8.270 nan 0.000 0.513 270 R N -0.187 120.314 120.500 0.002 0.000 2.827 270 R HA 0.238 4.578 4.340 -0.000 0.000 0.269 270 R C -0.356 175.945 176.300 0.001 0.000 1.048 270 R CA -0.148 55.953 56.100 0.001 0.000 1.173 270 R CB 0.361 30.659 30.300 -0.003 0.000 1.070 270 R HN 0.375 nan 8.270 nan 0.000 0.498 271 S N 0.000 115.701 115.700 0.001 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.201 58.200 0.002 0.000 1.107 271 S CB 0.000 63.202 63.200 0.003 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517