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 2scu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.679 174.600 0.132 0.000 1.055 1 S CA 0.000 58.282 58.200 0.137 0.000 1.107 1 S CB 0.000 63.256 63.200 0.093 0.000 0.593 2 I N -0.247 120.400 120.570 0.128 0.000 3.002 2 I HA 0.717 4.887 4.170 0.000 0.000 0.310 2 I C 0.959 177.071 176.117 -0.008 0.000 1.087 2 I CA -1.419 59.900 61.300 0.031 0.000 1.017 2 I CB 1.294 39.251 38.000 -0.073 0.000 1.226 2 I HN 0.904 nan 8.210 nan 0.000 0.443 3 L N 0.731 121.931 121.223 -0.038 0.000 3.412 3 L HA -0.306 4.034 4.340 0.000 0.000 0.253 3 L C 0.291 177.147 176.870 -0.022 0.000 4.367 3 L CA 2.288 57.102 54.840 -0.044 0.000 0.793 3 L CB -1.267 40.752 42.059 -0.068 0.000 3.488 3 L HN 0.840 nan 8.230 nan 0.000 0.786 4 I N -2.112 118.452 120.570 -0.009 0.000 2.892 4 I HA 0.816 4.986 4.170 0.000 0.000 0.306 4 I C -0.857 175.270 176.117 0.018 0.000 1.078 4 I CA -0.512 60.788 61.300 -0.001 0.000 1.032 4 I CB 2.071 40.066 38.000 -0.009 0.000 1.229 4 I HN 0.308 nan 8.210 nan 0.000 0.435 5 D N 1.278 121.692 120.400 0.024 0.000 2.713 5 D HA 0.191 4.831 4.640 0.000 0.000 0.306 5 D C 0.014 176.338 176.300 0.041 0.000 1.299 5 D CA -0.747 53.275 54.000 0.037 0.000 0.823 5 D CB 0.932 41.752 40.800 0.033 0.000 1.353 5 D HN 0.692 nan 8.370 nan 0.000 0.447 6 K N -0.586 119.842 120.400 0.047 0.000 2.520 6 K HA -0.092 4.228 4.320 0.000 0.000 0.197 6 K C 0.539 177.160 176.600 0.034 0.000 1.044 6 K CA 1.364 57.678 56.287 0.046 0.000 0.938 6 K CB -0.411 32.113 32.500 0.039 0.000 0.767 6 K HN 0.256 nan 8.250 nan 0.000 0.481 7 N N 0.067 118.783 118.700 0.027 0.000 2.294 7 N HA 0.003 4.743 4.740 0.000 0.000 0.186 7 N C -0.462 175.057 175.510 0.015 0.000 1.107 7 N CA 0.300 53.362 53.050 0.020 0.000 0.884 7 N CB 0.544 39.041 38.487 0.016 0.000 1.030 7 N HN 0.116 nan 8.380 nan 0.000 0.482 8 T N 2.345 116.908 114.554 0.015 0.000 2.758 8 T HA 0.031 4.381 4.350 0.000 0.000 0.281 8 T C 0.457 175.163 174.700 0.009 0.000 0.963 8 T CA 0.537 62.642 62.100 0.008 0.000 1.201 8 T CB 0.334 69.205 68.868 0.006 0.000 0.906 8 T HN -0.049 nan 8.240 nan 0.000 0.528 9 K N 2.933 123.334 120.400 0.002 0.000 2.258 9 K HA 0.455 4.775 4.320 0.000 0.000 0.284 9 K C -0.531 176.065 176.600 -0.007 0.000 1.051 9 K CA -0.478 55.810 56.287 0.002 0.000 0.923 9 K CB 0.903 33.403 32.500 -0.002 0.000 1.046 9 K HN 0.317 nan 8.250 nan 0.000 0.474 10 V N 5.495 125.405 119.914 -0.007 0.000 2.628 10 V HA 0.480 4.600 4.120 0.000 0.000 0.306 10 V C 0.080 176.152 176.094 -0.036 0.000 1.045 10 V CA -0.962 61.329 62.300 -0.015 0.000 0.905 10 V CB 1.389 33.212 31.823 0.000 0.000 0.997 10 V HN 0.660 nan 8.190 nan 0.000 0.436 11 I N 0.863 121.403 120.570 -0.050 0.000 2.863 11 I HA 0.794 4.964 4.170 0.000 0.000 0.311 11 I C -0.667 175.400 176.117 -0.083 0.000 1.026 11 I CA -0.541 60.702 61.300 -0.095 0.000 1.077 11 I CB 2.036 39.997 38.000 -0.066 0.000 1.262 11 I HN 0.668 nan 8.210 nan 0.000 0.461 12 C N 3.368 122.572 119.300 -0.160 0.000 2.369 12 C HA 0.426 4.886 4.460 0.000 0.000 0.322 12 C C -0.269 174.754 174.990 0.055 0.000 1.258 12 C CA -0.130 58.892 59.018 0.006 0.000 1.487 12 C CB 1.259 29.054 27.740 0.091 0.000 2.165 12 C HN 0.889 nan 8.230 nan 0.000 0.483 13 Q N 2.763 122.631 119.800 0.114 0.000 2.360 13 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 13 Q C 0.803 176.917 176.000 0.190 0.000 0.975 13 Q CA 0.681 56.553 55.803 0.116 0.000 0.912 13 Q CB 1.369 30.147 28.738 0.066 0.000 1.212 13 Q HN 1.241 nan 8.270 nan 0.000 0.452 14 G N 2.351 111.271 108.800 0.200 0.000 2.135 14 G HA2 -0.257 3.703 3.960 0.000 0.000 0.183 14 G HA3 -0.257 3.703 3.960 0.000 0.000 0.183 14 G C 0.125 175.182 174.900 0.261 0.000 1.004 14 G CA -0.223 45.005 45.100 0.213 0.000 0.677 14 G HN 0.664 nan 8.290 nan 0.000 0.512 15 F N 2.539 122.534 119.950 0.075 0.000 2.161 15 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 15 F C 2.605 178.385 175.800 -0.034 0.000 1.089 15 F CA 2.670 60.712 58.000 0.071 0.000 1.282 15 F CB -0.360 38.688 39.000 0.081 0.000 1.010 15 F HN 0.356 nan 8.300 nan 0.000 0.485 16 T N -2.122 112.331 114.554 -0.168 0.000 3.144 16 T HA 0.381 4.731 4.350 0.000 0.000 0.249 16 T C 1.151 175.715 174.700 -0.227 0.000 1.089 16 T CA 0.196 61.977 62.100 -0.532 0.000 0.989 16 T CB -0.767 67.815 68.868 -0.477 0.000 0.992 16 T HN 0.252 nan 8.240 nan 0.000 0.540 17 G N 0.743 109.506 108.800 -0.062 0.000 2.563 17 G HA2 0.422 4.382 3.960 0.000 0.000 0.283 17 G HA3 0.422 4.382 3.960 0.000 0.000 0.283 17 G C 0.820 175.727 174.900 0.012 0.000 1.309 17 G CA -0.326 44.772 45.100 -0.004 0.000 1.022 17 G HN 0.195 nan 8.290 nan 0.000 0.501 18 S N -0.431 115.290 115.700 0.035 0.000 2.338 18 S HA -0.123 4.347 4.470 0.000 0.000 0.218 18 S C 2.461 177.100 174.600 0.065 0.000 1.032 18 S CA 1.152 59.376 58.200 0.039 0.000 0.999 18 S CB -0.246 62.973 63.200 0.032 0.000 0.905 18 S HN 0.539 nan 8.310 nan 0.000 0.439 19 Q N 0.648 120.502 119.800 0.090 0.000 2.119 19 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 19 Q C 2.411 178.313 176.000 -0.163 0.000 0.972 19 Q CA 1.361 57.238 55.803 0.124 0.000 0.847 19 Q CB -1.068 27.810 28.738 0.233 0.000 0.903 19 Q HN 0.601 nan 8.270 nan 0.000 0.433 20 G N 0.314 109.023 108.800 -0.151 0.000 2.418 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 20 G C 1.515 176.383 174.900 -0.054 0.000 1.158 20 G CA 1.433 46.420 45.100 -0.189 0.000 0.771 20 G HN 0.319 nan 8.290 nan 0.000 0.545 21 T N 0.587 115.153 114.554 0.020 0.000 2.701 21 T HA -0.068 4.282 4.350 0.000 0.000 0.263 21 T C 1.876 176.566 174.700 -0.016 0.000 1.040 21 T CA 1.128 63.259 62.100 0.051 0.000 1.147 21 T CB -0.304 68.641 68.868 0.128 0.000 0.865 21 T HN 0.211 nan 8.240 nan 0.000 0.426 22 F N 2.350 122.218 119.950 -0.138 0.000 2.011 22 F HA -0.230 4.297 4.527 0.000 0.000 0.296 22 F C 2.451 178.112 175.800 -0.232 0.000 1.144 22 F CA 1.710 59.577 58.000 -0.221 0.000 1.185 22 F CB -0.771 38.034 39.000 -0.325 0.000 0.961 22 F HN 0.296 nan 8.300 nan 0.000 0.485 23 H N -0.650 118.205 119.070 -0.358 0.000 2.560 23 H HA -0.025 4.531 4.556 0.000 0.000 0.283 23 H C 2.300 177.470 175.328 -0.262 0.000 1.028 23 H CA 1.089 56.873 56.048 -0.440 0.000 1.221 23 H CB -0.236 29.399 29.762 -0.212 0.000 1.363 23 H HN 0.316 nan 8.280 nan 0.000 0.594 24 S N 0.067 115.721 115.700 -0.077 0.000 2.425 24 S HA -0.066 4.404 4.470 0.000 0.000 0.225 24 S C 2.013 176.601 174.600 -0.020 0.000 1.024 24 S CA 0.228 58.462 58.200 0.056 0.000 0.951 24 S CB 0.310 63.667 63.200 0.261 0.000 0.796 24 S HN 0.448 nan 8.310 nan 0.000 0.498 25 E N 1.080 121.199 120.200 -0.135 0.000 2.160 25 E HA -0.146 4.204 4.350 0.000 0.000 0.195 25 E C 2.055 178.569 176.600 -0.143 0.000 0.991 25 E CA 0.902 57.215 56.400 -0.145 0.000 0.810 25 E CB 0.081 29.666 29.700 -0.191 0.000 0.742 25 E HN 0.452 nan 8.360 nan 0.000 0.466 26 Q N -0.853 118.810 119.800 -0.228 0.000 2.245 26 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 26 Q C 2.050 178.046 176.000 -0.007 0.000 0.955 26 Q CA 0.951 56.662 55.803 -0.152 0.000 0.870 26 Q CB 0.183 28.767 28.738 -0.256 0.000 0.945 26 Q HN 0.241 nan 8.270 nan 0.000 0.461 27 A N 1.332 124.156 122.820 0.006 0.000 1.898 27 A HA -0.071 4.249 4.320 0.000 0.000 0.214 27 A C 2.110 179.759 177.584 0.109 0.000 1.183 27 A CA 0.512 52.587 52.037 0.064 0.000 0.622 27 A CB -0.498 18.538 19.000 0.059 0.000 0.824 27 A HN 0.210 nan 8.150 nan 0.000 0.444 28 I N -0.076 120.535 120.570 0.068 0.000 2.118 28 I HA -0.369 3.801 4.170 0.000 0.000 0.241 28 I C 3.029 179.179 176.117 0.056 0.000 1.070 28 I CA 1.367 62.702 61.300 0.059 0.000 1.327 28 I CB -0.465 37.555 38.000 0.034 0.000 1.034 28 I HN 0.409 nan 8.210 nan 0.000 0.405 29 A N 0.060 122.906 122.820 0.044 0.000 1.865 29 A HA -0.325 3.995 4.320 0.000 0.000 0.217 29 A C 2.239 179.868 177.584 0.076 0.000 1.191 29 A CA 1.774 53.835 52.037 0.040 0.000 0.623 29 A CB -1.370 17.648 19.000 0.030 0.000 0.826 29 A HN 0.525 nan 8.150 nan 0.000 0.444 30 Y N -0.001 120.296 120.300 -0.004 0.000 2.446 30 Y HA 0.005 4.555 4.550 0.000 0.000 0.287 30 Y C 1.790 177.696 175.900 0.011 0.000 1.159 30 Y CA 1.461 59.567 58.100 0.010 0.000 1.297 30 Y CB -0.158 38.310 38.460 0.014 0.000 0.974 30 Y HN 0.578 nan 8.280 nan 0.000 0.557 31 G N -1.105 107.758 108.800 0.105 0.000 2.179 31 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 31 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 31 G C 0.418 175.392 174.900 0.123 0.000 0.990 31 G CA 0.194 45.329 45.100 0.059 0.000 0.646 31 G HN 0.333 nan 8.290 nan 0.000 0.517 32 T N 0.920 115.589 114.554 0.192 0.000 2.933 32 T HA 0.239 4.589 4.350 0.000 0.000 0.306 32 T C 0.898 175.646 174.700 0.081 0.000 1.045 32 T CA 0.659 62.839 62.100 0.133 0.000 1.143 32 T CB 0.898 69.829 68.868 0.106 0.000 1.003 32 T HN 0.289 nan 8.240 nan 0.000 0.540 33 K N 3.362 123.798 120.400 0.060 0.000 2.737 33 K HA 0.146 4.466 4.320 0.000 0.000 0.251 33 K C 0.154 176.774 176.600 0.033 0.000 1.280 33 K CA -0.275 56.037 56.287 0.042 0.000 1.219 33 K CB -0.034 32.486 32.500 0.033 0.000 1.587 33 K HN 0.404 nan 8.250 nan 0.000 0.279 34 M N 2.126 121.750 119.600 0.039 0.000 2.307 34 M HA -0.039 4.441 4.480 0.000 0.000 0.346 34 M C 1.202 177.512 176.300 0.017 0.000 1.552 34 M CA 0.396 55.709 55.300 0.023 0.000 1.116 34 M CB 0.702 33.334 32.600 0.054 0.000 1.889 34 M HN 0.203 nan 8.290 nan 0.000 0.460 35 V N 1.630 121.544 119.914 -0.001 0.000 3.647 35 V HA 0.599 4.719 4.120 0.000 0.000 0.279 35 V C 0.676 176.788 176.094 0.031 0.000 1.314 35 V CA 0.887 63.200 62.300 0.022 0.000 1.125 35 V CB -0.228 31.612 31.823 0.028 0.000 0.907 35 V HN 0.985 nan 8.190 nan 0.000 0.434 36 G N -1.461 107.299 108.800 -0.066 0.000 2.350 36 G HA2 0.533 4.493 3.960 0.000 0.000 0.282 36 G HA3 0.533 4.493 3.960 0.000 0.000 0.282 36 G C -0.425 174.179 174.900 -0.494 0.000 1.314 36 G CA 0.051 45.064 45.100 -0.146 0.000 0.915 36 G HN 1.377 nan 8.290 nan 0.000 0.499 37 G N -2.222 106.336 108.800 -0.403 0.000 2.608 37 G HA2 0.724 4.684 3.960 0.000 0.000 0.291 37 G HA3 0.724 4.684 3.960 0.000 0.000 0.291 37 G C -1.852 173.074 174.900 0.043 0.000 1.425 37 G CA 0.205 45.027 45.100 -0.463 0.000 0.787 37 G HN 1.519 nan 8.290 nan 0.000 0.484 38 V N 0.121 120.094 119.914 0.099 0.000 2.531 38 V HA 0.793 4.913 4.120 0.000 0.000 0.301 38 V C -0.376 175.799 176.094 0.135 0.000 1.034 38 V CA -0.527 61.862 62.300 0.148 0.000 0.865 38 V CB 1.776 33.665 31.823 0.110 0.000 0.995 38 V HN 0.827 nan 8.190 nan 0.000 0.424 39 T N 6.459 121.076 114.554 0.105 0.000 3.143 39 T HA 0.412 4.762 4.350 0.000 0.000 0.312 39 T C -2.925 171.791 174.700 0.027 0.000 0.986 39 T CA -1.048 61.083 62.100 0.051 0.000 1.024 39 T CB 2.314 71.197 68.868 0.026 0.000 1.030 39 T HN 0.337 nan 8.240 nan 0.000 0.448 40 P HA 0.370 nan 4.420 nan 0.000 0.271 40 P C 1.029 178.321 177.300 -0.014 0.000 1.220 40 P CA 0.887 63.985 63.100 -0.002 0.000 0.768 40 P CB 0.707 32.391 31.700 -0.026 0.000 0.848 41 G N 3.422 112.220 108.800 -0.002 0.000 2.308 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 41 G C 0.855 175.749 174.900 -0.010 0.000 1.032 41 G CA -0.188 44.906 45.100 -0.011 0.000 0.623 41 G HN 0.507 nan 8.290 nan 0.000 0.506 42 K N 1.409 121.803 120.400 -0.010 0.000 2.446 42 K HA 0.405 4.725 4.320 0.000 0.000 0.203 42 K C 1.400 177.992 176.600 -0.012 0.000 1.027 42 K CA 0.270 56.546 56.287 -0.018 0.000 1.166 42 K CB 0.482 32.961 32.500 -0.035 0.000 0.869 42 K HN 0.459 nan 8.250 nan 0.000 0.504 43 G N -0.353 108.450 108.800 0.006 0.000 2.491 43 G HA2 0.329 4.289 3.960 0.000 0.000 0.242 43 G HA3 0.329 4.289 3.960 0.000 0.000 0.242 43 G C 0.857 175.743 174.900 -0.023 0.000 1.266 43 G CA 0.308 45.409 45.100 0.002 0.000 0.844 43 G HN 0.321 nan 8.290 nan 0.000 0.571 44 G N 0.014 108.774 108.800 -0.067 0.000 2.175 44 G HA2 -0.127 3.833 3.960 0.000 0.000 0.244 44 G HA3 -0.127 3.833 3.960 0.000 0.000 0.244 44 G C 0.648 175.512 174.900 -0.059 0.000 0.982 44 G CA 1.184 46.252 45.100 -0.054 0.000 0.641 44 G HN 1.687 nan 8.290 nan 0.000 0.527 45 T N -1.698 112.817 114.554 -0.065 0.000 2.889 45 T HA 0.798 5.148 4.350 0.000 0.000 0.278 45 T C 0.114 174.788 174.700 -0.044 0.000 0.995 45 T CA 0.449 62.524 62.100 -0.041 0.000 0.966 45 T CB 2.102 70.953 68.868 -0.029 0.000 1.237 45 T HN 1.485 nan 8.240 nan 0.000 0.591 46 T N -1.112 113.441 114.554 -0.002 0.000 2.916 46 T HA 0.597 4.947 4.350 0.000 0.000 0.298 46 T C -1.395 173.361 174.700 0.092 0.000 1.031 46 T CA -0.723 61.398 62.100 0.034 0.000 0.993 46 T CB 1.489 70.361 68.868 0.008 0.000 1.045 46 T HN 1.057 nan 8.240 nan 0.000 0.454 47 H N 2.607 121.673 119.070 -0.007 0.000 2.851 47 H HA 0.546 5.102 4.556 0.000 0.000 0.372 47 H C 0.589 175.855 175.328 -0.103 0.000 1.158 47 H CA -1.154 54.796 56.048 -0.164 0.000 1.159 47 H CB 1.181 30.674 29.762 -0.448 0.000 1.757 47 H HN 0.861 nan 8.280 nan 0.000 0.546 48 L N 3.723 124.638 121.223 -0.512 0.000 4.071 48 L HA -0.354 3.986 4.340 0.000 0.000 0.471 48 L C 1.319 178.156 176.870 -0.055 0.000 1.096 48 L CA 1.068 55.732 54.840 -0.293 0.000 0.865 48 L CB -1.935 39.938 42.059 -0.311 0.000 1.802 48 L HN 1.123 nan 8.230 nan 0.000 0.946 49 G N -1.468 107.317 108.800 -0.025 0.000 2.304 49 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 49 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 49 G C 0.298 175.235 174.900 0.062 0.000 1.014 49 G CA 0.449 45.559 45.100 0.016 0.000 0.619 49 G HN 0.332 nan 8.290 nan 0.000 0.525 50 L N 2.703 124.010 121.223 0.140 0.000 2.375 50 L HA 0.478 4.818 4.340 0.000 0.000 0.271 50 L C -1.586 175.366 176.870 0.136 0.000 1.107 50 L CA -2.238 52.698 54.840 0.159 0.000 0.806 50 L CB 0.870 43.063 42.059 0.223 0.000 1.146 50 L HN -0.015 nan 8.230 nan 0.000 0.447 51 P HA 0.082 nan 4.420 nan 0.000 0.271 51 P C -0.872 176.215 177.300 -0.355 0.000 1.216 51 P CA -0.121 62.852 63.100 -0.212 0.000 0.776 51 P CB 1.099 32.601 31.700 -0.330 0.000 0.881 52 V N 4.399 124.098 119.914 -0.359 0.000 2.417 52 V HA 0.384 4.504 4.120 0.000 0.000 0.291 52 V C 0.034 175.853 176.094 -0.457 0.000 1.024 52 V CA -0.280 61.889 62.300 -0.219 0.000 0.861 52 V CB 0.466 32.311 31.823 0.037 0.000 0.985 52 V HN 0.355 nan 8.190 nan 0.000 0.436 53 F N 2.331 122.312 119.950 0.051 0.000 2.497 53 F HA 0.517 5.044 4.527 -0.000 0.000 0.331 53 F C 1.380 177.192 175.800 0.020 0.000 1.060 53 F CA -0.844 57.171 58.000 0.025 0.000 0.989 53 F CB 0.946 39.949 39.000 0.005 0.000 1.245 53 F HN 0.301 nan 8.300 nan 0.000 0.486 54 N N -0.556 118.281 118.700 0.228 0.000 2.376 54 N HA -0.006 4.734 4.740 0.000 0.000 0.177 54 N C 0.003 175.567 175.510 0.090 0.000 1.024 54 N CA 0.860 53.982 53.050 0.119 0.000 0.893 54 N CB 0.155 38.691 38.487 0.082 0.000 0.980 54 N HN 0.747 nan 8.380 nan 0.000 0.439 55 T N -4.060 110.550 114.554 0.093 0.000 2.923 55 T HA 0.337 4.687 4.350 0.000 0.000 0.311 55 T C 1.111 175.815 174.700 0.007 0.000 1.183 55 T CA -0.752 61.370 62.100 0.038 0.000 1.020 55 T CB 1.630 70.507 68.868 0.015 0.000 1.165 55 T HN -0.264 nan 8.240 nan 0.000 0.482 56 V N 1.836 121.744 119.914 -0.009 0.000 2.380 56 V HA -0.173 3.947 4.120 0.000 0.000 0.251 56 V C 2.964 178.996 176.094 -0.103 0.000 1.063 56 V CA 1.888 64.160 62.300 -0.046 0.000 1.055 56 V CB -0.852 30.951 31.823 -0.033 0.000 0.657 56 V HN 0.876 nan 8.190 nan 0.000 0.455 57 R N -0.460 119.990 120.500 -0.084 0.000 2.081 57 R HA -0.199 4.141 4.340 0.000 0.000 0.235 57 R C 2.387 178.586 176.300 -0.169 0.000 1.131 57 R CA 1.812 57.849 56.100 -0.104 0.000 0.960 57 R CB -0.264 29.996 30.300 -0.067 0.000 0.856 57 R HN 0.613 nan 8.270 nan 0.000 0.436 58 E N -0.115 119.982 120.200 -0.171 0.000 2.058 58 E HA -0.220 4.130 4.350 0.000 0.000 0.194 58 E C 1.933 178.124 176.600 -0.681 0.000 0.997 58 E CA 1.407 57.657 56.400 -0.250 0.000 0.801 58 E CB -0.075 29.580 29.700 -0.075 0.000 0.746 58 E HN 0.376 nan 8.360 nan 0.000 0.450 59 A N 0.416 122.757 122.820 -0.798 0.000 1.898 59 A HA -0.126 4.194 4.320 0.000 0.000 0.216 59 A C 2.393 179.574 177.584 -0.671 0.000 1.181 59 A CA 1.091 52.357 52.037 -1.284 0.000 0.620 59 A CB -0.421 18.287 19.000 -0.488 0.000 0.819 59 A HN 0.148 nan 8.150 nan 0.000 0.442 60 V N -0.458 119.238 119.914 -0.363 0.000 2.667 60 V HA -0.139 3.981 4.120 0.000 0.000 0.252 60 V C 2.836 178.816 176.094 -0.190 0.000 1.065 60 V CA 1.658 63.831 62.300 -0.212 0.000 1.083 60 V CB -0.755 30.985 31.823 -0.139 0.000 0.692 60 V HN 0.600 nan 8.190 nan 0.000 0.468 61 A N -0.402 122.285 122.820 -0.222 0.000 2.021 61 A HA 0.222 4.542 4.320 0.000 0.000 0.216 61 A C 2.328 179.832 177.584 -0.133 0.000 1.163 61 A CA 1.343 53.292 52.037 -0.145 0.000 0.676 61 A CB -0.342 18.589 19.000 -0.115 0.000 0.818 61 A HN 0.488 nan 8.150 nan 0.000 0.453 62 A N -0.239 122.450 122.820 -0.219 0.000 1.854 62 A HA -0.017 4.303 4.320 0.000 0.000 0.214 62 A C 2.352 179.900 177.584 -0.061 0.000 1.192 62 A CA 2.340 54.303 52.037 -0.122 0.000 0.611 62 A CB -0.902 17.963 19.000 -0.225 0.000 0.832 62 A HN 0.725 nan 8.150 nan 0.000 0.442 63 T N -5.556 108.934 114.554 -0.106 0.000 2.990 63 T HA 0.418 4.768 4.350 0.000 0.000 0.250 63 T C 1.394 176.073 174.700 -0.034 0.000 1.041 63 T CA 1.141 63.224 62.100 -0.028 0.000 1.010 63 T CB 0.354 69.224 68.868 0.004 0.000 1.003 63 T HN 1.770 nan 8.240 nan 0.000 0.499 64 G N 1.690 110.455 108.800 -0.059 0.000 2.162 64 G HA2 -0.078 3.882 3.960 0.000 0.000 0.260 64 G HA3 -0.078 3.882 3.960 0.000 0.000 0.260 64 G C 0.378 175.254 174.900 -0.040 0.000 0.976 64 G CA 0.038 45.112 45.100 -0.043 0.000 0.655 64 G HN 1.270 nan 8.290 nan 0.000 0.533 65 A N 0.079 122.870 122.820 -0.048 0.000 2.531 65 A HA 0.594 4.914 4.320 0.000 0.000 0.236 65 A C 1.538 179.097 177.584 -0.042 0.000 1.062 65 A CA 1.717 53.730 52.037 -0.040 0.000 0.760 65 A CB 0.258 19.232 19.000 -0.043 0.000 0.995 65 A HN 1.564 nan 8.150 nan 0.000 0.501 66 T N -1.170 113.365 114.554 -0.032 0.000 2.975 66 T HA 0.557 4.907 4.350 0.000 0.000 0.257 66 T C 0.479 175.159 174.700 -0.033 0.000 1.003 66 T CA 0.574 62.654 62.100 -0.033 0.000 0.932 66 T CB 0.011 68.863 68.868 -0.027 0.000 1.087 66 T HN 1.364 nan 8.240 nan 0.000 0.512 67 A N 0.713 123.515 122.820 -0.031 0.000 2.354 67 A HA 0.857 5.177 4.320 0.000 0.000 0.321 67 A C -0.408 177.157 177.584 -0.032 0.000 1.125 67 A CA -0.780 51.238 52.037 -0.032 0.000 0.799 67 A CB 1.935 20.919 19.000 -0.027 0.000 1.293 67 A HN 0.279 nan 8.150 nan 0.000 0.452 68 S N -0.280 115.400 115.700 -0.033 0.000 2.540 68 S HA 0.595 5.065 4.470 0.000 0.000 0.275 68 S C -1.726 172.855 174.600 -0.032 0.000 1.123 68 S CA -0.404 57.779 58.200 -0.029 0.000 0.907 68 S CB 1.570 64.752 63.200 -0.030 0.000 1.081 68 S HN 1.618 nan 8.310 nan 0.000 0.476 69 V N 6.069 125.975 119.914 -0.013 0.000 2.495 69 V HA 0.654 4.774 4.120 0.000 0.000 0.298 69 V C -0.992 175.065 176.094 -0.061 0.000 1.031 69 V CA -0.709 61.559 62.300 -0.052 0.000 0.871 69 V CB 1.369 33.203 31.823 0.020 0.000 0.988 69 V HN 0.888 nan 8.190 nan 0.000 0.432 70 I N 7.133 127.587 120.570 -0.192 0.000 2.355 70 I HA 0.383 4.553 4.170 0.000 0.000 0.288 70 I C -1.185 174.788 176.117 -0.240 0.000 0.999 70 I CA -0.377 60.855 61.300 -0.113 0.000 1.163 70 I CB 1.505 39.461 38.000 -0.073 0.000 1.316 70 I HN 0.644 nan 8.210 nan 0.000 0.454 71 Y N 5.734 126.081 120.300 0.079 0.000 2.631 71 Y HA 0.355 4.905 4.550 0.000 0.000 0.361 71 Y C -0.183 175.776 175.900 0.100 0.000 0.941 71 Y CA -0.535 57.621 58.100 0.094 0.000 1.327 71 Y CB 0.735 39.273 38.460 0.129 0.000 1.299 71 Y HN 0.183 nan 8.280 nan 0.000 0.578 72 V N 2.649 122.665 119.914 0.170 0.000 2.435 72 V HA 0.398 4.518 4.120 0.000 0.000 0.290 72 V C -2.122 174.087 176.094 0.192 0.000 1.030 72 V CA -2.543 59.863 62.300 0.176 0.000 0.881 72 V CB 1.453 33.370 31.823 0.155 0.000 0.983 72 V HN 0.171 nan 8.190 nan 0.000 0.445 73 P HA 0.074 nan 4.420 nan 0.000 0.267 73 P C 0.829 178.197 177.300 0.114 0.000 1.200 73 P CA 0.213 63.429 63.100 0.193 0.000 0.772 73 P CB 0.726 32.573 31.700 0.245 0.000 0.855 74 A N 5.729 128.559 122.820 0.016 0.000 1.923 74 A HA -0.219 4.102 4.320 0.000 0.000 0.222 74 A C -0.370 177.124 177.584 -0.150 0.000 1.258 74 A CA 2.321 54.328 52.037 -0.050 0.000 0.670 74 A CB -2.721 16.244 19.000 -0.057 0.000 0.834 74 A HN 0.492 nan 8.150 nan 0.000 0.470 75 P HA -0.145 nan 4.420 nan 0.000 0.218 75 P C 0.504 177.377 177.300 -0.711 0.000 1.146 75 P CA 1.273 63.997 63.100 -0.626 0.000 0.820 75 P CB -0.229 30.876 31.700 -0.992 0.000 0.778 76 F N -4.241 115.713 119.950 0.008 0.000 2.683 76 F HA 0.286 4.813 4.527 -0.000 0.000 0.306 76 F C 2.078 177.881 175.800 0.005 0.000 1.102 76 F CA -0.565 57.440 58.000 0.008 0.000 1.244 76 F CB -1.393 37.615 39.000 0.014 0.000 1.029 76 F HN -0.094 nan 8.300 nan 0.000 0.545 77 C N 1.253 120.614 119.300 0.102 0.000 2.442 77 C HA -0.184 4.276 4.460 0.000 0.000 0.279 77 C C 3.080 178.098 174.990 0.046 0.000 1.237 77 C CA 1.683 60.744 59.018 0.071 0.000 1.722 77 C CB -0.647 27.108 27.740 0.025 0.000 2.056 77 C HN 0.641 nan 8.230 nan 0.000 0.469 78 K N 0.354 120.765 120.400 0.019 0.000 2.173 78 K HA -0.278 4.042 4.320 0.000 0.000 0.207 78 K C 1.485 178.100 176.600 0.025 0.000 1.046 78 K CA 2.551 58.844 56.287 0.009 0.000 0.929 78 K CB -0.528 31.968 32.500 -0.006 0.000 0.720 78 K HN 0.632 nan 8.250 nan 0.000 0.453 79 D N -0.088 120.345 120.400 0.054 0.000 2.183 79 D HA -0.103 4.537 4.640 0.000 0.000 0.203 79 D C 1.903 178.232 176.300 0.049 0.000 0.969 79 D CA 1.471 55.505 54.000 0.058 0.000 0.842 79 D CB 0.115 40.973 40.800 0.096 0.000 0.957 79 D HN 0.369 nan 8.370 nan 0.000 0.484 80 S N -0.375 115.361 115.700 0.060 0.000 2.395 80 S HA -0.045 4.425 4.470 0.000 0.000 0.225 80 S C 2.213 176.824 174.600 0.017 0.000 1.027 80 S CA 0.281 58.507 58.200 0.043 0.000 0.965 80 S CB -0.577 62.659 63.200 0.059 0.000 0.812 80 S HN 0.322 nan 8.310 nan 0.000 0.482 81 I N 1.981 122.556 120.570 0.009 0.000 2.127 81 I HA -0.184 3.986 4.170 0.000 0.000 0.241 81 I C 2.442 178.554 176.117 -0.009 0.000 1.075 81 I CA 1.451 62.745 61.300 -0.009 0.000 1.334 81 I CB -0.747 37.244 38.000 -0.015 0.000 1.040 81 I HN 0.288 nan 8.210 nan 0.000 0.405 82 L N 0.421 121.643 121.223 -0.003 0.000 2.131 82 L HA -0.212 4.128 4.340 0.000 0.000 0.210 82 L C 2.598 179.465 176.870 -0.005 0.000 1.092 82 L CA 1.381 56.218 54.840 -0.005 0.000 0.759 82 L CB -0.695 41.362 42.059 -0.002 0.000 0.903 82 L HN 0.325 nan 8.230 nan 0.000 0.435 83 E N 0.651 120.851 120.200 0.001 0.000 2.047 83 E HA -0.233 4.117 4.350 0.000 0.000 0.191 83 E C 2.298 178.891 176.600 -0.012 0.000 0.987 83 E CA 1.151 57.550 56.400 -0.002 0.000 0.799 83 E CB -0.024 29.679 29.700 0.005 0.000 0.752 83 E HN 0.420 nan 8.360 nan 0.000 0.449 84 A N 1.309 124.121 122.820 -0.013 0.000 1.859 84 A HA -0.234 4.086 4.320 0.000 0.000 0.217 84 A C 2.223 179.791 177.584 -0.027 0.000 1.198 84 A CA 1.822 53.846 52.037 -0.022 0.000 0.629 84 A CB -0.933 18.054 19.000 -0.022 0.000 0.830 84 A HN 0.383 nan 8.150 nan 0.000 0.446 85 I N -0.268 120.287 120.570 -0.025 0.000 2.248 85 I HA -0.261 3.909 4.170 0.000 0.000 0.248 85 I C 2.152 178.254 176.117 -0.025 0.000 1.107 85 I CA 1.877 63.161 61.300 -0.027 0.000 1.373 85 I CB -0.247 37.739 38.000 -0.025 0.000 1.055 85 I HN 0.429 nan 8.210 nan 0.000 0.418 86 D N 0.481 120.868 120.400 -0.022 0.000 2.347 86 D HA -0.033 4.607 4.640 0.000 0.000 0.215 86 D C 1.748 178.032 176.300 -0.026 0.000 0.976 86 D CA 0.897 54.885 54.000 -0.021 0.000 0.884 86 D CB 0.432 41.222 40.800 -0.016 0.000 0.915 86 D HN 0.379 nan 8.370 nan 0.000 0.526 87 A N -0.529 122.272 122.820 -0.032 0.000 2.348 87 A HA 0.450 4.770 4.320 0.000 0.000 0.224 87 A C 1.414 178.971 177.584 -0.045 0.000 1.227 87 A CA 0.763 52.775 52.037 -0.041 0.000 0.885 87 A CB 0.405 19.377 19.000 -0.048 0.000 0.933 87 A HN 0.224 nan 8.150 nan 0.000 0.506 88 G N -0.275 108.501 108.800 -0.039 0.000 2.164 88 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 88 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 88 G C -0.194 174.682 174.900 -0.041 0.000 1.031 88 G CA -0.031 45.046 45.100 -0.038 0.000 0.730 88 G HN 0.225 nan 8.290 nan 0.000 0.501 89 I N -0.192 120.354 120.570 -0.041 0.000 2.472 89 I HA 0.369 4.539 4.170 0.000 0.000 0.290 89 I C 1.208 177.303 176.117 -0.037 0.000 1.016 89 I CA -0.234 61.041 61.300 -0.041 0.000 1.348 89 I CB 1.567 39.542 38.000 -0.041 0.000 1.417 89 I HN 0.185 nan 8.210 nan 0.000 0.521 90 K N 4.036 124.414 120.400 -0.037 0.000 2.380 90 K HA 0.233 4.553 4.320 0.000 0.000 0.198 90 K C -0.380 176.196 176.600 -0.040 0.000 1.070 90 K CA 0.023 56.288 56.287 -0.036 0.000 1.040 90 K CB 0.480 32.960 32.500 -0.033 0.000 0.903 90 K HN 0.303 nan 8.250 nan 0.000 0.549 91 L N 1.441 122.639 121.223 -0.041 0.000 2.372 91 L HA 0.515 4.855 4.340 0.000 0.000 0.274 91 L C -1.591 175.250 176.870 -0.049 0.000 0.988 91 L CA -0.766 54.046 54.840 -0.047 0.000 0.833 91 L CB 1.181 43.213 42.059 -0.045 0.000 1.236 91 L HN -0.020 nan 8.230 nan 0.000 0.410 92 I N 5.923 126.460 120.570 -0.055 0.000 2.441 92 I HA 0.495 4.665 4.170 0.000 0.000 0.295 92 I C -0.660 175.413 176.117 -0.073 0.000 0.994 92 I CA -0.499 60.766 61.300 -0.059 0.000 1.144 92 I CB 1.801 39.768 38.000 -0.055 0.000 1.314 92 I HN 0.392 nan 8.210 nan 0.000 0.445 93 I N 4.858 125.377 120.570 -0.084 0.000 2.439 93 I HA 0.268 4.438 4.170 0.000 0.000 0.283 93 I C -0.569 175.459 176.117 -0.148 0.000 1.023 93 I CA -0.287 60.950 61.300 -0.105 0.000 1.100 93 I CB 1.476 39.417 38.000 -0.099 0.000 1.238 93 I HN 0.473 nan 8.210 nan 0.000 0.445 94 T N 6.377 120.846 114.554 -0.142 0.000 2.753 94 T HA 0.374 4.724 4.350 0.000 0.000 0.297 94 T C 1.562 176.151 174.700 -0.185 0.000 0.981 94 T CA -0.358 61.645 62.100 -0.163 0.000 0.956 94 T CB 1.641 70.445 68.868 -0.107 0.000 0.936 94 T HN 0.270 nan 8.240 nan 0.000 0.463 95 I N 1.488 121.884 120.570 -0.290 0.000 2.584 95 I HA -0.016 4.154 4.170 0.000 0.000 0.255 95 I C 1.533 177.588 176.117 -0.103 0.000 1.145 95 I CA 0.501 61.667 61.300 -0.223 0.000 1.462 95 I CB -1.456 36.347 38.000 -0.328 0.000 1.102 95 I HN 0.492 nan 8.210 nan 0.000 0.433 96 T N 4.041 118.542 114.554 -0.090 0.000 2.718 96 T HA -0.115 4.235 4.350 0.000 0.000 0.265 96 T C 0.584 175.273 174.700 -0.019 0.000 1.014 96 T CA 0.656 62.743 62.100 -0.021 0.000 1.172 96 T CB 0.374 69.234 68.868 -0.013 0.000 1.007 96 T HN 0.234 nan 8.240 nan 0.000 0.500 97 E N 1.602 121.803 120.200 0.002 0.000 2.222 97 E HA 0.480 4.830 4.350 0.000 0.000 0.267 97 E C 0.911 177.508 176.600 -0.006 0.000 0.963 97 E CA 0.073 56.469 56.400 -0.006 0.000 0.837 97 E CB 1.414 31.116 29.700 0.003 0.000 1.183 97 E HN 0.838 nan 8.360 nan 0.000 0.403 98 G N 3.237 112.028 108.800 -0.016 0.000 2.141 98 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 98 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 98 G C 0.381 175.262 174.900 -0.033 0.000 0.984 98 G CA 0.156 45.243 45.100 -0.021 0.000 0.660 98 G HN 0.470 nan 8.290 nan 0.000 0.525 99 I N 1.645 122.195 120.570 -0.034 0.000 2.618 99 I HA 0.160 4.330 4.170 0.000 0.000 0.284 99 I C -1.512 174.580 176.117 -0.042 0.000 1.146 99 I CA -1.501 59.775 61.300 -0.041 0.000 1.425 99 I CB 0.579 38.556 38.000 -0.038 0.000 1.383 99 I HN -0.096 nan 8.210 nan 0.000 0.562 100 P HA 0.039 nan 4.420 nan 0.000 0.267 100 P C 0.783 178.060 177.300 -0.038 0.000 1.205 100 P CA 0.108 63.183 63.100 -0.041 0.000 0.765 100 P CB 0.559 32.232 31.700 -0.045 0.000 0.828 101 T N 2.453 116.986 114.554 -0.035 0.000 2.685 101 T HA -0.181 4.169 4.350 0.000 0.000 0.268 101 T C 1.621 176.301 174.700 -0.033 0.000 1.034 101 T CA 1.383 63.462 62.100 -0.035 0.000 1.149 101 T CB -0.558 68.291 68.868 -0.032 0.000 0.860 101 T HN 0.350 nan 8.240 nan 0.000 0.449 102 L N 0.462 121.667 121.223 -0.031 0.000 2.275 102 L HA -0.065 4.275 4.340 0.000 0.000 0.215 102 L C 2.273 179.126 176.870 -0.029 0.000 1.119 102 L CA 0.855 55.678 54.840 -0.028 0.000 0.790 102 L CB -0.437 41.606 42.059 -0.026 0.000 0.919 102 L HN 0.144 nan 8.230 nan 0.000 0.443 103 D N -0.545 119.835 120.400 -0.032 0.000 2.123 103 D HA -0.162 4.478 4.640 0.000 0.000 0.200 103 D C 2.166 178.447 176.300 -0.031 0.000 0.976 103 D CA 0.981 54.962 54.000 -0.031 0.000 0.831 103 D CB 0.047 40.826 40.800 -0.035 0.000 0.974 103 D HN 0.049 nan 8.370 nan 0.000 0.469 104 M N 0.093 119.672 119.600 -0.035 0.000 2.175 104 M HA -0.024 4.456 4.480 0.000 0.000 0.264 104 M C 2.063 178.341 176.300 -0.038 0.000 1.063 104 M CA 0.800 56.076 55.300 -0.039 0.000 1.119 104 M CB -0.828 31.746 32.600 -0.044 0.000 1.377 104 M HN 0.061 nan 8.290 nan 0.000 0.415 105 L N -0.560 120.643 121.223 -0.035 0.000 2.013 105 L HA -0.277 4.063 4.340 0.000 0.000 0.212 105 L C 2.109 178.961 176.870 -0.030 0.000 1.073 105 L CA 1.774 56.594 54.840 -0.033 0.000 0.753 105 L CB -0.574 41.467 42.059 -0.029 0.000 0.890 105 L HN 0.281 nan 8.230 nan 0.000 0.432 106 T N -1.790 112.748 114.554 -0.027 0.000 2.857 106 T HA -0.123 4.227 4.350 0.000 0.000 0.266 106 T C 1.866 176.551 174.700 -0.026 0.000 1.048 106 T CA 1.248 63.333 62.100 -0.025 0.000 1.139 106 T CB -0.089 68.766 68.868 -0.021 0.000 0.874 106 T HN 0.110 nan 8.240 nan 0.000 0.455 107 V N 1.716 121.613 119.914 -0.028 0.000 2.358 107 V HA -0.153 3.967 4.120 0.000 0.000 0.246 107 V C 2.511 178.584 176.094 -0.035 0.000 1.047 107 V CA 1.679 63.961 62.300 -0.029 0.000 1.035 107 V CB -0.441 31.363 31.823 -0.031 0.000 0.658 107 V HN 0.364 nan 8.190 nan 0.000 0.452 108 K N 0.527 120.904 120.400 -0.039 0.000 2.032 108 K HA -0.157 4.163 4.320 0.000 0.000 0.209 108 K C 1.874 178.450 176.600 -0.039 0.000 1.048 108 K CA 2.045 58.306 56.287 -0.044 0.000 0.927 108 K CB -0.874 31.597 32.500 -0.048 0.000 0.712 108 K HN 0.231 nan 8.250 nan 0.000 0.441 109 V N 1.312 121.206 119.914 -0.034 0.000 2.282 109 V HA -0.274 3.846 4.120 0.000 0.000 0.249 109 V C 2.477 178.554 176.094 -0.028 0.000 1.057 109 V CA 2.184 64.467 62.300 -0.030 0.000 1.032 109 V CB -0.621 31.187 31.823 -0.025 0.000 0.645 109 V HN 0.365 nan 8.190 nan 0.000 0.447 110 K N 0.004 120.388 120.400 -0.027 0.000 2.097 110 K HA -0.074 4.246 4.320 0.000 0.000 0.205 110 K C 1.909 178.492 176.600 -0.029 0.000 1.050 110 K CA 1.395 57.667 56.287 -0.025 0.000 0.938 110 K CB -0.765 31.721 32.500 -0.023 0.000 0.718 110 K HN 0.425 nan 8.250 nan 0.000 0.442 111 L N 0.655 121.858 121.223 -0.034 0.000 1.970 111 L HA -0.252 4.088 4.340 0.000 0.000 0.212 111 L C 1.866 178.713 176.870 -0.038 0.000 1.071 111 L CA 1.879 56.696 54.840 -0.038 0.000 0.751 111 L CB -0.532 41.500 42.059 -0.046 0.000 0.889 111 L HN 0.156 nan 8.230 nan 0.000 0.432 112 D N -0.566 119.810 120.400 -0.039 0.000 2.149 112 D HA -0.234 4.406 4.640 0.000 0.000 0.198 112 D C 2.039 178.320 176.300 -0.031 0.000 0.990 112 D CA 1.260 55.237 54.000 -0.037 0.000 0.839 112 D CB -0.178 40.599 40.800 -0.039 0.000 0.948 112 D HN 0.443 nan 8.370 nan 0.000 0.460 113 E N 0.409 120.593 120.200 -0.028 0.000 2.208 113 E HA -0.073 4.277 4.350 0.000 0.000 0.193 113 E C 1.430 178.017 176.600 -0.023 0.000 0.988 113 E CA 0.940 57.327 56.400 -0.023 0.000 0.828 113 E CB 0.071 29.759 29.700 -0.021 0.000 0.763 113 E HN 0.177 nan 8.360 nan 0.000 0.478 114 A N 0.348 123.153 122.820 -0.025 0.000 2.308 114 A HA 0.358 4.678 4.320 0.000 0.000 0.217 114 A C 1.468 179.036 177.584 -0.027 0.000 1.216 114 A CA 0.653 52.675 52.037 -0.024 0.000 0.864 114 A CB -0.008 18.978 19.000 -0.024 0.000 0.902 114 A HN 0.401 nan 8.150 nan 0.000 0.499 115 G N -0.544 108.239 108.800 -0.029 0.000 2.272 115 G HA2 -0.128 3.832 3.960 0.000 0.000 0.280 115 G HA3 -0.128 3.832 3.960 0.000 0.000 0.280 115 G C -0.086 174.793 174.900 -0.035 0.000 1.067 115 G CA 0.335 45.417 45.100 -0.032 0.000 0.902 115 G HN 0.787 nan 8.290 nan 0.000 0.500 116 V N -0.374 119.517 119.914 -0.038 0.000 2.667 116 V HA 0.722 4.842 4.120 0.000 0.000 0.308 116 V C 0.642 176.707 176.094 -0.048 0.000 1.048 116 V CA -1.032 61.243 62.300 -0.041 0.000 0.928 116 V CB 1.924 33.724 31.823 -0.038 0.000 1.004 116 V HN 0.530 nan 8.190 nan 0.000 0.444 117 R N 3.651 124.120 120.500 -0.052 0.000 2.294 117 R HA 0.611 4.951 4.340 0.000 0.000 0.319 117 R C -0.731 175.529 176.300 -0.067 0.000 0.984 117 R CA -0.155 55.907 56.100 -0.063 0.000 0.861 117 R CB 0.970 31.230 30.300 -0.066 0.000 1.104 117 R HN 0.739 nan 8.270 nan 0.000 0.451 118 M N 5.597 125.153 119.600 -0.074 0.000 2.383 118 M HA 0.435 4.915 4.480 0.000 0.000 0.325 118 M C -1.207 175.039 176.300 -0.090 0.000 1.092 118 M CA -0.980 54.274 55.300 -0.077 0.000 0.961 118 M CB 1.530 34.087 32.600 -0.072 0.000 1.672 118 M HN 0.502 nan 8.290 nan 0.000 0.438 119 I N 3.377 123.892 120.570 -0.092 0.000 2.354 119 I HA 0.710 4.880 4.170 0.000 0.000 0.292 119 I C 0.657 176.714 176.117 -0.101 0.000 0.989 119 I CA 0.102 61.342 61.300 -0.100 0.000 1.188 119 I CB 0.433 38.377 38.000 -0.094 0.000 1.342 119 I HN 0.909 nan 8.210 nan 0.000 0.457 120 G N 8.324 117.060 108.800 -0.106 0.000 2.483 120 G HA2 -0.043 3.917 3.960 0.000 0.000 0.521 120 G HA3 -0.043 3.917 3.960 0.000 0.000 0.521 120 G C -3.283 171.560 174.900 -0.094 0.000 1.278 120 G CA -0.893 44.148 45.100 -0.099 0.000 0.965 120 G HN 0.414 nan 8.290 nan 0.000 0.504 121 P HA 0.402 nan 4.420 nan 0.000 0.317 121 P C 0.351 177.607 177.300 -0.073 0.000 1.307 121 P CA -0.019 63.034 63.100 -0.078 0.000 0.749 121 P CB 0.332 31.994 31.700 -0.064 0.000 1.377 122 N N -2.243 116.420 118.700 -0.062 0.000 2.714 122 N HA -0.157 4.583 4.740 0.000 0.000 0.253 122 N C -1.068 174.412 175.510 -0.050 0.000 1.024 122 N CA 0.563 53.585 53.050 -0.047 0.000 0.726 122 N CB -1.789 36.672 38.487 -0.044 0.000 0.908 122 N HN 0.720 nan 8.380 nan 0.000 0.542 123 C N -2.114 117.153 119.300 -0.055 0.000 2.994 123 C HA 0.771 5.231 4.460 0.000 0.000 0.305 123 C C -1.323 173.650 174.990 -0.028 0.000 1.251 123 C CA -1.238 57.752 59.018 -0.047 0.000 1.478 123 C CB 1.739 29.440 27.740 -0.064 0.000 1.922 123 C HN 0.205 nan 8.230 nan 0.000 0.472 124 P HA 0.260 nan 4.420 nan 0.000 0.229 124 P C 0.915 178.239 177.300 0.039 0.000 1.160 124 P CA 2.094 65.234 63.100 0.067 0.000 0.777 124 P CB 0.080 31.875 31.700 0.158 0.000 0.814 125 G N -1.188 107.613 108.800 0.001 0.000 2.418 125 G HA2 -0.067 3.893 3.960 0.000 0.000 0.206 125 G HA3 -0.067 3.893 3.960 0.000 0.000 0.206 125 G C -1.420 173.471 174.900 -0.015 0.000 1.202 125 G CA -0.328 44.755 45.100 -0.028 0.000 1.061 125 G HN 0.105 nan 8.290 nan 0.000 0.563 126 V N 0.606 120.499 119.914 -0.035 0.000 2.638 126 V HA 0.767 4.887 4.120 0.000 0.000 0.306 126 V C -0.111 175.932 176.094 -0.086 0.000 1.052 126 V CA -0.470 61.805 62.300 -0.042 0.000 0.885 126 V CB 1.713 33.510 31.823 -0.044 0.000 0.999 126 V HN 0.924 nan 8.190 nan 0.000 0.424 127 I N 2.635 123.142 120.570 -0.105 0.000 2.533 127 I HA 0.504 4.674 4.170 0.000 0.000 0.290 127 I C -0.412 175.639 176.117 -0.109 0.000 1.056 127 I CA 0.008 61.192 61.300 -0.192 0.000 1.057 127 I CB 2.420 40.172 38.000 -0.414 0.000 1.240 127 I HN 0.622 nan 8.210 nan 0.000 0.423 128 T N 8.372 122.889 114.554 -0.061 0.000 3.042 128 T HA 0.359 4.709 4.350 0.000 0.000 0.356 128 T C -2.548 172.183 174.700 0.052 0.000 1.233 128 T CA -1.147 60.964 62.100 0.017 0.000 1.038 128 T CB 0.665 69.561 68.868 0.047 0.000 1.089 128 T HN 0.291 nan 8.240 nan 0.000 0.531 129 P HA 0.151 nan 4.420 nan 0.000 0.256 129 P C 1.077 178.473 177.300 0.160 0.000 1.173 129 P CA 1.137 64.313 63.100 0.126 0.000 0.768 129 P CB 0.265 32.039 31.700 0.122 0.000 0.758 130 G N 3.664 112.603 108.800 0.232 0.000 2.493 130 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 130 G HA3 -0.226 3.734 3.960 0.000 0.000 0.206 130 G C 0.829 175.805 174.900 0.127 0.000 1.109 130 G CA 0.210 45.381 45.100 0.119 0.000 0.689 130 G HN 0.526 nan 8.290 nan 0.000 0.516 131 E N -1.286 119.023 120.200 0.182 0.000 2.332 131 E HA 0.451 4.801 4.350 0.000 0.000 0.202 131 E C 0.321 177.055 176.600 0.222 0.000 0.877 131 E CA 0.585 57.077 56.400 0.154 0.000 0.979 131 E CB 1.179 30.932 29.700 0.089 0.000 0.969 131 E HN 0.362 nan 8.360 nan 0.000 0.495 132 C N 1.668 121.097 119.300 0.216 0.000 2.551 132 C HA 0.451 4.911 4.460 0.000 0.000 0.332 132 C C -1.538 173.383 174.990 -0.115 0.000 1.139 132 C CA -0.822 58.253 59.018 0.095 0.000 1.328 132 C CB 0.888 28.651 27.740 0.037 0.000 1.903 132 C HN 0.299 nan 8.230 nan 0.000 0.459 133 K N 5.652 125.917 120.400 -0.225 0.000 2.426 133 K HA 0.814 5.134 4.320 0.000 0.000 0.254 133 K C -1.521 174.990 176.600 -0.149 0.000 0.936 133 K CA -0.423 55.637 56.287 -0.378 0.000 0.801 133 K CB 0.853 32.836 32.500 -0.861 0.000 1.139 133 K HN 0.722 nan 8.250 nan 0.000 0.424 134 I N 4.083 124.594 120.570 -0.098 0.000 2.503 134 I HA 0.600 4.770 4.170 0.000 0.000 0.282 134 I C 0.000 176.111 176.117 -0.011 0.000 1.059 134 I CA -0.706 60.583 61.300 -0.017 0.000 1.081 134 I CB 1.523 39.514 38.000 -0.015 0.000 1.210 134 I HN 0.999 nan 8.210 nan 0.000 0.450 135 G N 5.040 113.866 108.800 0.043 0.000 2.350 135 G HA2 0.151 4.111 3.960 0.000 0.000 0.276 135 G HA3 0.151 4.111 3.960 0.000 0.000 0.276 135 G C -0.374 174.537 174.900 0.019 0.000 1.313 135 G CA -0.424 44.689 45.100 0.022 0.000 0.903 135 G HN 0.621 nan 8.290 nan 0.000 0.490 136 I N -1.297 119.273 120.570 -0.000 0.000 4.154 136 I HA 0.349 4.519 4.170 0.000 0.000 0.334 136 I C 0.929 177.160 176.117 0.190 0.000 1.371 136 I CA -0.253 61.040 61.300 -0.012 0.000 1.110 136 I CB 0.738 38.664 38.000 -0.124 0.000 1.085 136 I HN 0.515 nan 8.210 nan 0.000 0.398 137 Q N 3.527 123.411 119.800 0.141 0.000 2.421 137 Q HA 0.282 4.622 4.340 0.000 0.000 0.255 137 Q C -2.396 173.610 176.000 0.010 0.000 1.013 137 Q CA -1.662 54.165 55.803 0.040 0.000 0.895 137 Q CB -0.159 28.611 28.738 0.053 0.000 1.271 137 Q HN 0.124 nan 8.270 nan 0.000 0.460 138 P HA 0.111 nan 4.420 nan 0.000 0.277 138 P C 0.591 177.998 177.300 0.179 0.000 1.354 138 P CA -0.056 63.092 63.100 0.081 0.000 0.891 138 P CB 0.422 32.171 31.700 0.083 0.000 1.058 139 G N 2.647 111.610 108.800 0.272 0.000 2.535 139 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 139 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 139 G C 1.018 176.174 174.900 0.426 0.000 1.122 139 G CA 0.556 45.916 45.100 0.433 0.000 0.769 139 G HN 0.718 nan 8.290 nan 0.000 0.549 140 H N -0.630 118.512 119.070 0.120 0.000 2.547 140 H HA 0.258 4.814 4.556 0.000 0.000 0.266 140 H C 2.031 177.348 175.328 -0.018 0.000 0.988 140 H CA 0.483 56.570 56.048 0.065 0.000 1.147 140 H CB -0.162 29.621 29.762 0.036 0.000 1.365 140 H HN 0.465 nan 8.280 nan 0.000 0.589 141 I N -1.844 118.363 120.570 -0.606 0.000 3.603 141 I HA 0.208 4.378 4.170 0.000 0.000 0.297 141 I C -0.073 175.793 176.117 -0.419 0.000 1.269 141 I CA -0.355 60.562 61.300 -0.639 0.000 1.361 141 I CB -0.298 37.290 38.000 -0.686 0.000 1.063 141 I HN 0.137 nan 8.210 nan 0.000 0.448 142 H N 2.684 121.725 119.070 -0.048 0.000 2.509 142 H HA 0.582 5.138 4.556 0.000 0.000 0.359 142 H C -0.198 175.155 175.328 0.041 0.000 1.253 142 H CA -0.536 55.522 56.048 0.017 0.000 1.373 142 H CB 0.974 30.768 29.762 0.053 0.000 1.555 142 H HN 0.066 nan 8.280 nan 0.000 0.586 143 K N 1.033 121.549 120.400 0.193 0.000 2.565 143 K HA 0.320 4.640 4.320 0.000 0.000 0.251 143 K C -3.374 173.297 176.600 0.120 0.000 0.956 143 K CA -2.013 54.348 56.287 0.124 0.000 0.809 143 K CB 1.964 34.509 32.500 0.075 0.000 1.267 143 K HN 0.252 nan 8.250 nan 0.000 0.438 144 P HA 0.131 nan 4.420 nan 0.000 0.262 144 P C -0.359 176.988 177.300 0.079 0.000 1.182 144 P CA 0.394 63.546 63.100 0.086 0.000 0.761 144 P CB 1.028 32.770 31.700 0.070 0.000 0.795 145 G N 2.602 111.449 108.800 0.079 0.000 2.435 145 G HA2 0.321 4.281 3.960 0.000 0.000 0.296 145 G HA3 0.321 4.281 3.960 0.000 0.000 0.296 145 G C -0.707 174.233 174.900 0.067 0.000 1.240 145 G CA -0.714 44.436 45.100 0.083 0.000 0.872 145 G HN 0.390 nan 8.290 nan 0.000 0.480 146 K N -0.894 119.550 120.400 0.073 0.000 2.402 146 K HA 0.564 4.884 4.320 0.000 0.000 0.204 146 K C 0.056 176.629 176.600 -0.045 0.000 1.056 146 K CA -0.093 56.209 56.287 0.025 0.000 1.069 146 K CB 1.254 33.780 32.500 0.043 0.000 0.888 146 K HN 0.244 nan 8.250 nan 0.000 0.546 147 V N 1.343 121.231 119.914 -0.045 0.000 2.617 147 V HA 0.589 4.709 4.120 0.000 0.000 0.298 147 V C 0.409 176.375 176.094 -0.212 0.000 1.048 147 V CA -0.831 61.386 62.300 -0.139 0.000 0.964 147 V CB 1.528 33.288 31.823 -0.106 0.000 1.004 147 V HN 0.333 nan 8.190 nan 0.000 0.466 148 G N 3.537 112.066 108.800 -0.452 0.000 2.470 148 G HA2 0.751 4.711 3.960 0.000 0.000 0.320 148 G HA3 0.751 4.711 3.960 0.000 0.000 0.320 148 G C -1.052 173.584 174.900 -0.440 0.000 1.245 148 G CA -0.539 44.068 45.100 -0.822 0.000 0.935 148 G HN 0.602 nan 8.290 nan 0.000 0.476 149 I N 1.654 122.222 120.570 -0.002 0.000 2.433 149 I HA 0.461 4.631 4.170 0.000 0.000 0.292 149 I C -0.409 175.906 176.117 0.330 0.000 1.001 149 I CA -1.156 60.238 61.300 0.158 0.000 1.119 149 I CB 2.269 40.350 38.000 0.135 0.000 1.289 149 I HN 0.214 nan 8.210 nan 0.000 0.438 150 V N 2.542 122.655 119.914 0.331 0.000 2.656 150 V HA 0.701 4.821 4.120 0.000 0.000 0.307 150 V C -0.303 176.002 176.094 0.350 0.000 1.051 150 V CA -0.519 61.991 62.300 0.349 0.000 0.893 150 V CB 1.527 33.629 31.823 0.465 0.000 0.999 150 V HN 0.764 nan 8.190 nan 0.000 0.426 151 S N 1.810 117.659 115.700 0.247 0.000 2.595 151 S HA 0.572 5.043 4.470 0.000 0.000 0.281 151 S C 0.298 174.953 174.600 0.092 0.000 1.117 151 S CA -0.752 57.583 58.200 0.226 0.000 0.873 151 S CB 2.422 65.707 63.200 0.142 0.000 1.108 151 S HN 0.792 nan 8.310 nan 0.000 0.477 152 R N 0.692 121.257 120.500 0.108 0.000 2.317 152 R HA 0.227 4.567 4.340 0.000 0.000 0.208 152 R C -0.245 176.046 176.300 -0.015 0.000 0.914 152 R CA 0.247 56.336 56.100 -0.018 0.000 1.060 152 R CB 0.268 30.573 30.300 0.008 0.000 1.015 152 R HN 0.639 nan 8.270 nan 0.000 0.498 153 S N -2.770 112.933 115.700 0.007 0.000 2.549 153 S HA 0.485 4.955 4.470 0.000 0.000 0.280 153 S C 0.658 175.221 174.600 -0.061 0.000 1.109 153 S CA -0.807 57.377 58.200 -0.027 0.000 0.905 153 S CB 1.937 65.125 63.200 -0.020 0.000 1.081 153 S HN 0.077 nan 8.310 nan 0.000 0.477 154 G N 1.609 110.338 108.800 -0.118 0.000 2.547 154 G HA2 -0.073 3.887 3.960 0.000 0.000 0.214 154 G HA3 -0.073 3.887 3.960 0.000 0.000 0.214 154 G C 1.424 175.943 174.900 -0.635 0.000 1.254 154 G CA 1.285 46.241 45.100 -0.239 0.000 0.817 154 G HN 1.015 nan 8.290 nan 0.000 0.551 155 T N 0.035 114.200 114.554 -0.648 0.000 2.803 155 T HA -0.022 4.328 4.350 0.000 0.000 0.269 155 T C 2.369 176.833 174.700 -0.394 0.000 1.052 155 T CA 1.071 62.705 62.100 -0.777 0.000 1.136 155 T CB -0.276 68.422 68.868 -0.284 0.000 0.864 155 T HN 0.103 nan 8.240 nan 0.000 0.467 156 L N 0.966 122.066 121.223 -0.204 0.000 2.131 156 L HA -0.127 4.213 4.340 0.000 0.000 0.210 156 L C 2.719 179.583 176.870 -0.011 0.000 1.092 156 L CA 1.616 56.428 54.840 -0.046 0.000 0.759 156 L CB -0.844 41.237 42.059 0.035 0.000 0.903 156 L HN 0.377 nan 8.230 nan 0.000 0.435 157 T N -1.060 113.467 114.554 -0.045 0.000 2.746 157 T HA -0.202 4.148 4.350 0.000 0.000 0.267 157 T C 1.660 176.503 174.700 0.239 0.000 1.039 157 T CA 1.193 63.355 62.100 0.104 0.000 1.142 157 T CB -0.352 68.611 68.868 0.159 0.000 0.866 157 T HN 0.265 nan 8.240 nan 0.000 0.444 158 Y N 2.016 122.353 120.300 0.062 0.000 2.315 158 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 158 Y C 2.469 178.370 175.900 0.001 0.000 1.154 158 Y CA -0.144 57.971 58.100 0.024 0.000 1.229 158 Y CB -0.926 37.551 38.460 0.028 0.000 0.980 158 Y HN 0.251 nan 8.280 nan 0.000 0.540 159 E N -0.022 120.259 120.200 0.135 0.000 2.047 159 E HA -0.121 4.229 4.350 0.000 0.000 0.191 159 E C 2.473 179.096 176.600 0.039 0.000 0.987 159 E CA 1.146 57.582 56.400 0.061 0.000 0.799 159 E CB -0.468 29.236 29.700 0.007 0.000 0.752 159 E HN 0.386 nan 8.360 nan 0.000 0.449 160 A N 0.963 123.811 122.820 0.048 0.000 1.969 160 A HA -0.084 4.236 4.320 0.000 0.000 0.218 160 A C 2.583 180.201 177.584 0.057 0.000 1.169 160 A CA 1.002 53.058 52.037 0.032 0.000 0.635 160 A CB -0.557 18.472 19.000 0.048 0.000 0.810 160 A HN 0.121 nan 8.150 nan 0.000 0.445 161 V N 0.204 120.173 119.914 0.092 0.000 2.261 161 V HA -0.252 3.868 4.120 0.000 0.000 0.246 161 V C 2.558 178.664 176.094 0.020 0.000 1.047 161 V CA 2.401 64.749 62.300 0.081 0.000 1.015 161 V CB -0.464 31.400 31.823 0.068 0.000 0.642 161 V HN 0.659 nan 8.190 nan 0.000 0.446 162 K N -0.825 119.570 120.400 -0.008 0.000 2.152 162 K HA -0.246 4.074 4.320 0.000 0.000 0.206 162 K C 2.144 178.762 176.600 0.029 0.000 1.048 162 K CA 1.727 58.002 56.287 -0.019 0.000 0.933 162 K CB -0.019 32.468 32.500 -0.021 0.000 0.721 162 K HN 0.567 nan 8.250 nan 0.000 0.447 163 Q N -0.527 119.294 119.800 0.034 0.000 1.969 163 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 163 Q C 2.057 178.116 176.000 0.099 0.000 0.978 163 Q CA 2.197 58.023 55.803 0.039 0.000 0.830 163 Q CB -0.230 28.463 28.738 -0.074 0.000 0.896 163 Q HN 0.479 nan 8.270 nan 0.000 0.431 164 T N -1.851 112.767 114.554 0.107 0.000 2.918 164 T HA -0.155 4.195 4.350 0.000 0.000 0.271 164 T C 1.739 176.562 174.700 0.206 0.000 1.104 164 T CA 1.667 63.924 62.100 0.262 0.000 1.114 164 T CB -0.360 68.629 68.868 0.202 0.000 0.855 164 T HN 0.110 nan 8.240 nan 0.000 0.518 165 T N 1.569 116.190 114.554 0.111 0.000 2.781 165 T HA -0.018 4.332 4.350 0.000 0.000 0.252 165 T C 1.694 176.416 174.700 0.036 0.000 1.039 165 T CA 1.029 63.164 62.100 0.058 0.000 1.147 165 T CB -0.463 68.414 68.868 0.015 0.000 0.865 165 T HN 0.392 nan 8.240 nan 0.000 0.423 166 D N 0.730 121.170 120.400 0.067 0.000 2.133 166 D HA -0.109 4.531 4.640 0.000 0.000 0.195 166 D C 1.375 177.701 176.300 0.044 0.000 0.997 166 D CA 1.295 55.335 54.000 0.066 0.000 0.840 166 D CB -0.373 40.497 40.800 0.117 0.000 0.947 166 D HN 0.402 nan 8.370 nan 0.000 0.452 167 Y N 0.055 120.253 120.300 -0.170 0.000 2.553 167 Y HA 0.203 4.753 4.550 0.000 0.000 0.303 167 Y C 1.949 177.376 175.900 -0.788 0.000 1.194 167 Y CA 0.526 58.389 58.100 -0.395 0.000 1.305 167 Y CB -0.051 38.241 38.460 -0.281 0.000 1.045 167 Y HN 0.115 nan 8.280 nan 0.000 0.514 168 G N -1.277 107.318 108.800 -0.342 0.000 2.179 168 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 168 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 168 G C 0.914 175.657 174.900 -0.262 0.000 0.977 168 G CA 0.603 45.520 45.100 -0.305 0.000 0.641 168 G HN 0.387 nan 8.290 nan 0.000 0.533 169 F N 1.116 121.114 119.950 0.080 0.000 2.128 169 F HA 0.364 4.891 4.527 0.000 0.000 0.295 169 F C 2.289 178.112 175.800 0.037 0.000 1.100 169 F CA 1.727 59.757 58.000 0.050 0.000 1.260 169 F CB -0.952 38.070 39.000 0.037 0.000 1.009 169 F HN 1.101 nan 8.300 nan 0.000 0.476 170 G N -0.034 108.886 108.800 0.202 0.000 2.750 170 G HA2 -0.101 3.859 3.960 0.000 0.000 0.228 170 G HA3 -0.101 3.859 3.960 0.000 0.000 0.228 170 G C -0.971 174.010 174.900 0.135 0.000 1.367 170 G CA -0.604 44.580 45.100 0.140 0.000 0.871 170 G HN 0.402 nan 8.290 nan 0.000 0.560 171 Q N -0.984 118.883 119.800 0.112 0.000 2.359 171 Q HA 0.659 4.999 4.340 0.000 0.000 0.274 171 Q C 0.963 177.002 176.000 0.066 0.000 1.074 171 Q CA -0.123 55.730 55.803 0.082 0.000 0.810 171 Q CB 2.055 30.863 28.738 0.117 0.000 1.342 171 Q HN 0.868 nan 8.270 nan 0.000 0.427 172 S N 0.094 115.811 115.700 0.029 0.000 2.329 172 S HA 0.064 4.535 4.470 0.000 0.000 0.215 172 S C 0.458 175.122 174.600 0.106 0.000 1.031 172 S CA 0.699 58.934 58.200 0.059 0.000 0.985 172 S CB 0.049 63.275 63.200 0.042 0.000 0.917 172 S HN 0.560 nan 8.310 nan 0.000 0.441 173 T N 0.691 115.342 114.554 0.162 0.000 3.032 173 T HA 0.487 4.837 4.350 0.000 0.000 0.312 173 T C -1.256 173.596 174.700 0.253 0.000 1.078 173 T CA -0.595 61.630 62.100 0.207 0.000 1.028 173 T CB 1.447 70.483 68.868 0.278 0.000 1.091 173 T HN 0.384 nan 8.240 nan 0.000 0.457 174 C N 3.328 122.712 119.300 0.141 0.000 2.319 174 C HA 0.787 5.247 4.460 0.000 0.000 0.335 174 C C 0.116 175.192 174.990 0.143 0.000 1.274 174 C CA -0.607 58.512 59.018 0.169 0.000 1.806 174 C CB 0.107 27.924 27.740 0.128 0.000 2.329 174 C HN 0.688 nan 8.230 nan 0.000 0.524 175 V N 3.068 123.089 119.914 0.178 0.000 2.483 175 V HA 0.678 4.799 4.120 0.000 0.000 0.297 175 V C 0.502 176.642 176.094 0.077 0.000 1.027 175 V CA -0.176 62.176 62.300 0.087 0.000 0.855 175 V CB 1.747 33.581 31.823 0.018 0.000 0.995 175 V HN 1.061 nan 8.190 nan 0.000 0.424 176 G N 3.654 112.475 108.800 0.035 0.000 2.377 176 G HA2 0.516 4.476 3.960 0.000 0.000 0.316 176 G HA3 0.516 4.476 3.960 0.000 0.000 0.316 176 G C 0.571 175.437 174.900 -0.057 0.000 1.115 176 G CA -0.465 44.642 45.100 0.011 0.000 0.952 176 G HN 0.959 nan 8.290 nan 0.000 0.441 177 I N 1.140 121.644 120.570 -0.110 0.000 3.564 177 I HA 0.435 4.605 4.170 0.000 0.000 0.294 177 I C 1.021 177.042 176.117 -0.160 0.000 1.289 177 I CA 0.277 61.470 61.300 -0.179 0.000 1.325 177 I CB -0.477 37.338 38.000 -0.308 0.000 1.039 177 I HN 0.704 nan 8.210 nan 0.000 0.474 178 G N 0.599 109.328 108.800 -0.117 0.000 2.699 178 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 178 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 178 G C 0.175 175.016 174.900 -0.099 0.000 1.301 178 G CA -0.521 44.521 45.100 -0.097 0.000 0.816 178 G HN 0.517 nan 8.290 nan 0.000 0.595 179 G N -0.330 108.426 108.800 -0.073 0.000 3.277 179 G HA2 0.451 4.411 3.960 0.000 0.000 0.243 179 G HA3 0.451 4.411 3.960 0.000 0.000 0.243 179 G C 0.136 174.999 174.900 -0.061 0.000 1.107 179 G CA 0.740 45.802 45.100 -0.064 0.000 0.771 179 G HN 0.690 nan 8.290 nan 0.000 0.544 180 D N 0.582 120.942 120.400 -0.067 0.000 2.377 180 D HA 0.270 4.910 4.640 0.000 0.000 0.245 180 D C -1.286 174.974 176.300 -0.065 0.000 1.196 180 D CA -1.764 52.200 54.000 -0.059 0.000 0.962 180 D CB 1.472 42.237 40.800 -0.058 0.000 1.127 180 D HN -0.117 nan 8.370 nan 0.000 0.471 181 P HA 0.140 nan 4.420 nan 0.000 0.220 181 P C -0.022 177.242 177.300 -0.059 0.000 1.152 181 P CA 0.815 63.883 63.100 -0.052 0.000 0.812 181 P CB 0.516 32.191 31.700 -0.042 0.000 0.792 182 I N 0.636 121.169 120.570 -0.062 0.000 2.563 182 I HA 0.280 4.450 4.170 0.000 0.000 0.276 182 I C -2.583 173.488 176.117 -0.077 0.000 1.074 182 I CA -2.334 58.926 61.300 -0.067 0.000 1.124 182 I CB 2.280 40.248 38.000 -0.054 0.000 1.225 182 I HN -0.182 nan 8.210 nan 0.000 0.482 183 P HA 0.222 nan 4.420 nan 0.000 0.281 183 P C 0.827 178.063 177.300 -0.106 0.000 1.264 183 P CA -0.304 62.730 63.100 -0.110 0.000 0.824 183 P CB 1.542 33.152 31.700 -0.149 0.000 1.092 184 G N 0.206 108.945 108.800 -0.102 0.000 2.534 184 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 184 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 184 G C 0.159 174.995 174.900 -0.106 0.000 1.128 184 G CA 0.320 45.364 45.100 -0.094 0.000 0.784 184 G HN 0.515 nan 8.290 nan 0.000 0.542 185 S N -0.072 115.549 115.700 -0.132 0.000 2.572 185 S HA 0.423 4.893 4.470 0.000 0.000 0.274 185 S C -0.727 173.754 174.600 -0.199 0.000 1.150 185 S CA -0.995 57.114 58.200 -0.151 0.000 0.944 185 S CB 1.947 65.057 63.200 -0.150 0.000 1.071 185 S HN 0.500 nan 8.310 nan 0.000 0.479 186 N N 0.883 119.463 118.700 -0.199 0.000 2.643 186 N HA 0.536 5.276 4.740 0.000 0.000 0.305 186 N C 0.395 175.761 175.510 -0.239 0.000 1.283 186 N CA -0.892 52.003 53.050 -0.258 0.000 0.946 186 N CB -0.210 38.181 38.487 -0.160 0.000 1.149 186 N HN 0.307 nan 8.380 nan 0.000 0.600 187 F N -0.063 119.826 119.950 -0.102 0.000 2.051 187 F HA 0.070 4.597 4.527 0.000 0.000 0.296 187 F C 2.172 177.880 175.800 -0.154 0.000 1.122 187 F CA 0.905 58.849 58.000 -0.093 0.000 1.201 187 F CB -0.747 38.216 39.000 -0.062 0.000 0.978 187 F HN 0.353 nan 8.300 nan 0.000 0.472 188 I N 0.107 120.658 120.570 -0.032 0.000 2.185 188 I HA -0.368 3.802 4.170 0.000 0.000 0.246 188 I C 1.960 177.883 176.117 -0.322 0.000 1.088 188 I CA 1.700 62.797 61.300 -0.340 0.000 1.347 188 I CB -0.594 37.121 38.000 -0.475 0.000 1.041 188 I HN 0.165 nan 8.210 nan 0.000 0.415 189 D N 0.578 120.849 120.400 -0.214 0.000 2.218 189 D HA -0.124 4.516 4.640 0.000 0.000 0.204 189 D C 2.140 178.340 176.300 -0.168 0.000 0.976 189 D CA 1.210 55.101 54.000 -0.182 0.000 0.853 189 D CB 0.086 40.794 40.800 -0.153 0.000 0.939 189 D HN 0.379 nan 8.370 nan 0.000 0.481 190 I N 0.287 120.763 120.570 -0.156 0.000 2.628 190 I HA -0.064 4.107 4.170 0.000 0.000 0.255 190 I C 2.537 178.559 176.117 -0.159 0.000 1.119 190 I CA 0.327 61.504 61.300 -0.206 0.000 1.448 190 I CB -0.714 37.177 38.000 -0.182 0.000 1.133 190 I HN -0.016 nan 8.210 nan 0.000 0.438 191 L N 0.888 122.118 121.223 0.012 0.000 2.079 191 L HA -0.228 4.112 4.340 0.000 0.000 0.210 191 L C 2.535 179.501 176.870 0.161 0.000 1.081 191 L CA 1.536 56.474 54.840 0.163 0.000 0.752 191 L CB -0.549 41.620 42.059 0.183 0.000 0.896 191 L HN 0.336 nan 8.230 nan 0.000 0.433 192 E N -0.082 120.153 120.200 0.057 0.000 2.265 192 E HA -0.220 4.130 4.350 0.000 0.000 0.196 192 E C 2.228 178.872 176.600 0.074 0.000 0.996 192 E CA 0.873 57.347 56.400 0.124 0.000 0.832 192 E CB 0.100 29.830 29.700 0.049 0.000 0.756 192 E HN 0.500 nan 8.360 nan 0.000 0.491 193 M N -0.758 118.830 119.600 -0.019 0.000 2.357 193 M HA -0.013 4.467 4.480 0.000 0.000 0.266 193 M C 1.516 177.859 176.300 0.071 0.000 1.095 193 M CA 0.523 55.795 55.300 -0.048 0.000 1.156 193 M CB 0.078 32.551 32.600 -0.211 0.000 1.365 193 M HN 0.115 nan 8.290 nan 0.000 0.447 194 F N 1.147 121.129 119.950 0.054 0.000 2.113 194 F HA -0.170 4.357 4.527 0.000 0.000 0.297 194 F C 2.470 178.302 175.800 0.054 0.000 1.103 194 F CA 1.660 59.690 58.000 0.051 0.000 1.248 194 F CB -1.064 37.968 39.000 0.054 0.000 0.999 194 F HN 0.158 nan 8.300 nan 0.000 0.475 195 E N 0.941 121.310 120.200 0.282 0.000 2.136 195 E HA -0.243 4.107 4.350 0.000 0.000 0.202 195 E C 1.652 178.333 176.600 0.136 0.000 1.019 195 E CA 1.907 58.415 56.400 0.179 0.000 0.819 195 E CB -0.269 29.538 29.700 0.178 0.000 0.739 195 E HN 0.247 nan 8.360 nan 0.000 0.458 196 K N 0.300 120.780 120.400 0.133 0.000 2.444 196 K HA 0.012 4.332 4.320 0.000 0.000 0.193 196 K C -0.068 176.589 176.600 0.096 0.000 1.024 196 K CA 0.360 56.705 56.287 0.097 0.000 1.077 196 K CB 0.054 32.600 32.500 0.077 0.000 0.833 196 K HN 0.132 nan 8.250 nan 0.000 0.517 197 D N 1.939 122.418 120.400 0.132 0.000 2.280 197 D HA 0.084 4.724 4.640 0.000 0.000 0.243 197 D C -1.669 174.688 176.300 0.095 0.000 1.129 197 D CA -2.534 51.544 54.000 0.130 0.000 0.848 197 D CB 1.692 42.623 40.800 0.219 0.000 1.107 197 D HN -0.156 nan 8.370 nan 0.000 0.471 198 P HA -0.143 nan 4.420 nan 0.000 0.217 198 P C 1.114 178.442 177.300 0.045 0.000 1.151 198 P CA 0.848 63.979 63.100 0.051 0.000 0.828 198 P CB 0.161 31.887 31.700 0.043 0.000 0.788 199 Q N -0.113 119.719 119.800 0.053 0.000 2.541 199 Q HA -0.022 4.319 4.340 0.000 0.000 0.215 199 Q C -0.360 175.655 176.000 0.026 0.000 0.977 199 Q CA 0.673 56.503 55.803 0.045 0.000 0.934 199 Q CB -0.430 28.342 28.738 0.057 0.000 0.988 199 Q HN 0.104 nan 8.270 nan 0.000 0.521 200 T N 0.600 115.169 114.554 0.024 0.000 2.756 200 T HA 0.194 4.544 4.350 0.000 0.000 0.290 200 T C -0.033 174.642 174.700 -0.043 0.000 0.985 200 T CA -0.514 61.562 62.100 -0.041 0.000 0.955 200 T CB 1.480 70.300 68.868 -0.080 0.000 0.930 200 T HN 0.213 nan 8.240 nan 0.000 0.451 201 E N 1.494 121.655 120.200 -0.064 0.000 2.307 201 E HA 0.340 4.690 4.350 0.000 0.000 0.195 201 E C 0.692 177.245 176.600 -0.079 0.000 0.975 201 E CA -0.036 56.334 56.400 -0.051 0.000 0.878 201 E CB 0.590 30.271 29.700 -0.030 0.000 0.845 201 E HN 0.687 nan 8.360 nan 0.000 0.488 202 A N 0.774 123.517 122.820 -0.129 0.000 2.594 202 A HA 0.704 5.024 4.320 0.000 0.000 0.291 202 A C -1.382 176.089 177.584 -0.190 0.000 1.105 202 A CA -0.629 51.323 52.037 -0.141 0.000 0.694 202 A CB 1.309 20.204 19.000 -0.176 0.000 1.291 202 A HN 0.057 nan 8.150 nan 0.000 0.410 203 I N 0.755 121.232 120.570 -0.154 0.000 2.499 203 I HA 0.410 4.580 4.170 0.000 0.000 0.288 203 I C -0.933 175.123 176.117 -0.102 0.000 1.048 203 I CA -0.921 60.276 61.300 -0.173 0.000 1.062 203 I CB 2.170 40.125 38.000 -0.075 0.000 1.238 203 I HN 0.314 nan 8.210 nan 0.000 0.426 204 V N 6.791 126.651 119.914 -0.091 0.000 2.383 204 V HA 0.388 4.508 4.120 0.000 0.000 0.275 204 V C -0.027 176.084 176.094 0.029 0.000 1.036 204 V CA -0.387 61.895 62.300 -0.030 0.000 0.889 204 V CB 1.440 33.250 31.823 -0.021 0.000 0.985 204 V HN 0.711 nan 8.190 nan 0.000 0.459 205 M N 7.267 126.869 119.600 0.004 0.000 2.046 205 M HA 0.565 5.045 4.480 0.000 0.000 0.309 205 M C -1.478 174.787 176.300 -0.058 0.000 0.935 205 M CA -0.257 55.014 55.300 -0.048 0.000 0.915 205 M CB 0.734 33.217 32.600 -0.196 0.000 1.474 205 M HN 0.493 nan 8.290 nan 0.000 0.415 206 I N 4.634 125.240 120.570 0.061 0.000 2.330 206 I HA 0.641 4.811 4.170 0.000 0.000 0.289 206 I C 0.407 176.607 176.117 0.138 0.000 1.001 206 I CA -0.576 60.785 61.300 0.103 0.000 1.193 206 I CB 1.288 39.394 38.000 0.176 0.000 1.345 206 I HN 0.831 nan 8.210 nan 0.000 0.461 207 G N 5.340 114.132 108.800 -0.013 0.000 3.105 207 G HA2 0.815 4.775 3.960 0.000 0.000 0.277 207 G HA3 0.815 4.775 3.960 0.000 0.000 0.277 207 G C -1.169 173.666 174.900 -0.108 0.000 1.375 207 G CA -0.315 44.815 45.100 0.049 0.000 0.962 207 G HN 0.686 nan 8.290 nan 0.000 0.541 208 E N -1.908 118.241 120.200 -0.086 0.000 2.415 208 E HA 0.382 4.732 4.350 0.000 0.000 0.271 208 E C -0.502 176.038 176.600 -0.100 0.000 1.094 208 E CA -0.963 55.359 56.400 -0.130 0.000 0.881 208 E CB 0.822 30.480 29.700 -0.070 0.000 1.581 208 E HN 0.759 nan 8.360 nan 0.000 0.460 209 I N -0.779 119.739 120.570 -0.087 0.000 3.161 209 I HA 0.474 4.644 4.170 0.000 0.000 0.284 209 I C 0.801 176.894 176.117 -0.040 0.000 1.252 209 I CA 0.872 62.134 61.300 -0.062 0.000 1.374 209 I CB -0.296 37.677 38.000 -0.045 0.000 1.359 209 I HN 0.875 nan 8.210 nan 0.000 0.606 210 G N 1.764 110.544 108.800 -0.033 0.000 2.722 210 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 210 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 210 G C 0.116 175.004 174.900 -0.019 0.000 1.282 210 G CA -0.380 44.706 45.100 -0.024 0.000 0.817 210 G HN 2.666 nan 8.290 nan 0.000 0.605 211 G N -0.158 108.632 108.800 -0.017 0.000 2.693 211 G HA2 0.371 4.331 3.960 0.000 0.000 0.226 211 G HA3 0.371 4.331 3.960 0.000 0.000 0.226 211 G C 0.716 175.613 174.900 -0.005 0.000 1.354 211 G CA 1.026 46.119 45.100 -0.012 0.000 0.873 211 G HN 2.732 nan 8.290 nan 0.000 0.562 212 S N -2.353 113.349 115.700 0.004 0.000 3.041 212 S HA 0.664 5.134 4.470 0.000 0.000 0.250 212 S C 1.167 175.785 174.600 0.031 0.000 0.898 212 S CA 0.876 59.082 58.200 0.010 0.000 1.100 212 S CB 0.684 63.886 63.200 0.004 0.000 1.149 212 S HN 2.208 nan 8.310 nan 0.000 0.540 213 A N 1.581 124.439 122.820 0.063 0.000 2.021 213 A HA 0.224 4.544 4.320 0.000 0.000 0.216 213 A C 1.892 179.579 177.584 0.172 0.000 1.163 213 A CA 0.935 53.043 52.037 0.118 0.000 0.676 213 A CB -0.373 18.711 19.000 0.139 0.000 0.818 213 A HN 0.478 nan 8.150 nan 0.000 0.453 214 E N 0.451 120.726 120.200 0.124 0.000 2.051 214 E HA -0.156 4.194 4.350 0.000 0.000 0.192 214 E C 1.863 178.440 176.600 -0.038 0.000 0.991 214 E CA 1.594 57.976 56.400 -0.031 0.000 0.799 214 E CB -0.205 29.423 29.700 -0.119 0.000 0.748 214 E HN 0.692 nan 8.360 nan 0.000 0.449 215 E N 0.730 120.924 120.200 -0.011 0.000 2.058 215 E HA -0.194 4.156 4.350 0.000 0.000 0.194 215 E C 1.890 178.504 176.600 0.022 0.000 0.997 215 E CA 1.343 57.743 56.400 -0.001 0.000 0.801 215 E CB -0.069 29.633 29.700 0.003 0.000 0.746 215 E HN 0.308 nan 8.360 nan 0.000 0.450 216 E N -0.005 120.216 120.200 0.035 0.000 2.204 216 E HA -0.177 4.173 4.350 0.000 0.000 0.195 216 E C 1.911 178.550 176.600 0.065 0.000 0.990 216 E CA 0.895 57.322 56.400 0.044 0.000 0.821 216 E CB -0.088 29.632 29.700 0.033 0.000 0.750 216 E HN 0.283 nan 8.360 nan 0.000 0.477 217 A N 1.194 124.050 122.820 0.060 0.000 1.975 217 A HA 0.145 4.465 4.320 0.000 0.000 0.215 217 A C 2.359 179.993 177.584 0.084 0.000 1.170 217 A CA 0.962 53.042 52.037 0.073 0.000 0.656 217 A CB -0.280 18.738 19.000 0.031 0.000 0.821 217 A HN 0.255 nan 8.150 nan 0.000 0.449 218 A N 0.155 122.992 122.820 0.030 0.000 1.948 218 A HA 0.080 4.400 4.320 0.000 0.000 0.220 218 A C 2.319 179.942 177.584 0.065 0.000 1.177 218 A CA 2.106 54.158 52.037 0.026 0.000 0.636 218 A CB -0.778 18.225 19.000 0.005 0.000 0.815 218 A HN 1.076 nan 8.150 nan 0.000 0.449 219 A N -2.575 120.295 122.820 0.084 0.000 2.169 219 A HA 0.197 4.517 4.320 0.000 0.000 0.212 219 A C 1.845 179.529 177.584 0.165 0.000 1.153 219 A CA 1.118 53.214 52.037 0.099 0.000 0.756 219 A CB -0.476 18.572 19.000 0.080 0.000 0.813 219 A HN 0.761 nan 8.150 nan 0.000 0.471 220 Y N -0.574 119.752 120.300 0.044 0.000 2.436 220 Y HA 0.170 4.720 4.550 0.000 0.000 0.288 220 Y C 1.687 177.662 175.900 0.126 0.000 1.112 220 Y CA 0.603 58.739 58.100 0.061 0.000 1.220 220 Y CB -0.082 38.366 38.460 -0.019 0.000 1.073 220 Y HN 0.194 nan 8.280 nan 0.000 0.552 221 I N 0.932 121.644 120.570 0.236 0.000 2.076 221 I HA -0.365 3.805 4.170 0.000 0.000 0.237 221 I C 2.581 178.710 176.117 0.020 0.000 1.059 221 I CA 1.998 63.375 61.300 0.128 0.000 1.317 221 I CB -0.395 37.672 38.000 0.112 0.000 1.037 221 I HN 0.161 nan 8.210 nan 0.000 0.398 222 K N 0.385 120.802 120.400 0.028 0.000 2.144 222 K HA -0.322 3.998 4.320 0.000 0.000 0.209 222 K C 1.920 178.491 176.600 -0.049 0.000 1.047 222 K CA 2.362 58.647 56.287 -0.004 0.000 0.927 222 K CB -0.041 32.465 32.500 0.011 0.000 0.716 222 K HN 0.252 nan 8.250 nan 0.000 0.454 223 E N -1.334 118.838 120.200 -0.047 0.000 2.307 223 E HA -0.004 4.346 4.350 0.000 0.000 0.195 223 E C 0.609 176.919 176.600 -0.483 0.000 0.975 223 E CA 0.629 56.921 56.400 -0.181 0.000 0.878 223 E CB 0.448 30.116 29.700 -0.053 0.000 0.845 223 E HN 0.446 nan 8.360 nan 0.000 0.488 224 H N -1.319 117.504 119.070 -0.411 0.000 3.052 224 H HA 0.311 4.867 4.556 0.000 0.000 0.257 224 H C -0.823 174.343 175.328 -0.270 0.000 1.193 224 H CA -0.114 55.669 56.048 -0.443 0.000 1.072 224 H CB 1.315 30.562 29.762 -0.859 0.000 1.685 224 H HN -0.099 nan 8.280 nan 0.000 0.630 225 V N 2.346 122.226 119.914 -0.057 0.000 2.407 225 V HA 0.080 4.200 4.120 0.000 0.000 0.291 225 V C 1.163 177.263 176.094 0.010 0.000 1.018 225 V CA -0.211 62.109 62.300 0.034 0.000 0.842 225 V CB 1.867 33.753 31.823 0.106 0.000 0.996 225 V HN 0.433 nan 8.190 nan 0.000 0.426 226 T N 0.990 115.554 114.554 0.016 0.000 3.040 226 T HA 0.257 4.607 4.350 0.000 0.000 0.250 226 T C 0.584 175.288 174.700 0.006 0.000 1.058 226 T CA -0.094 62.007 62.100 0.002 0.000 0.988 226 T CB 0.101 68.966 68.868 -0.005 0.000 0.993 226 T HN 0.496 nan 8.240 nan 0.000 0.519 227 K N 2.393 122.804 120.400 0.018 0.000 2.090 227 K HA 0.445 4.765 4.320 0.000 0.000 0.250 227 K C -2.756 173.840 176.600 -0.008 0.000 1.004 227 K CA -2.127 54.161 56.287 0.002 0.000 0.919 227 K CB 0.181 32.683 32.500 0.003 0.000 1.045 227 K HN 0.124 nan 8.250 nan 0.000 0.471 228 P HA 0.127 nan 4.420 nan 0.000 0.280 228 P C -0.851 176.424 177.300 -0.041 0.000 1.244 228 P CA -0.406 62.673 63.100 -0.034 0.000 0.784 228 P CB 0.812 32.482 31.700 -0.050 0.000 0.913 229 V N 3.534 123.431 119.914 -0.028 0.000 2.444 229 V HA 0.298 4.418 4.120 0.000 0.000 0.294 229 V C 0.245 176.321 176.094 -0.030 0.000 1.022 229 V CA -0.889 61.394 62.300 -0.029 0.000 0.850 229 V CB 2.028 33.846 31.823 -0.007 0.000 0.992 229 V HN 0.248 nan 8.190 nan 0.000 0.426 230 V N 3.789 123.679 119.914 -0.040 0.000 2.394 230 V HA 0.773 4.893 4.120 0.000 0.000 0.282 230 V C 0.783 176.881 176.094 0.006 0.000 1.031 230 V CA 0.074 62.362 62.300 -0.020 0.000 0.881 230 V CB 1.668 33.464 31.823 -0.046 0.000 0.982 230 V HN 1.036 nan 8.190 nan 0.000 0.451 231 G N 3.693 112.519 108.800 0.043 0.000 2.461 231 G HA2 0.584 4.544 3.960 0.000 0.000 0.323 231 G HA3 0.584 4.544 3.960 0.000 0.000 0.323 231 G C -1.815 173.188 174.900 0.171 0.000 1.229 231 G CA -0.407 44.716 45.100 0.039 0.000 0.941 231 G HN 0.577 nan 8.290 nan 0.000 0.477 232 Y N 2.660 122.955 120.300 -0.008 0.000 2.462 232 Y HA 0.714 5.264 4.550 0.000 0.000 0.346 232 Y C -1.109 174.693 175.900 -0.164 0.000 0.976 232 Y CA -1.764 56.367 58.100 0.052 0.000 1.044 232 Y CB 1.768 40.272 38.460 0.073 0.000 1.230 232 Y HN 0.341 nan 8.280 nan 0.000 0.455 233 I N 5.479 125.309 120.570 -1.234 0.000 2.439 233 I HA 0.489 4.659 4.170 0.000 0.000 0.285 233 I C -0.433 175.031 176.117 -1.089 0.000 1.021 233 I CA -0.852 59.787 61.300 -1.100 0.000 1.091 233 I CB 1.027 38.199 38.000 -1.380 0.000 1.242 233 I HN 0.829 nan 8.210 nan 0.000 0.439 234 A N 3.785 126.206 122.820 -0.666 0.000 2.301 234 A HA 0.764 5.084 4.320 0.000 0.000 0.298 234 A C 0.878 178.363 177.584 -0.165 0.000 1.185 234 A CA 0.554 52.409 52.037 -0.303 0.000 0.830 234 A CB 0.834 19.814 19.000 -0.034 0.000 1.112 234 A HN 1.162 nan 8.150 nan 0.000 0.508 235 G N 0.624 109.383 108.800 -0.069 0.000 3.259 235 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 235 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 235 G C 0.918 175.819 174.900 0.002 0.000 0.993 235 G CA 0.390 45.468 45.100 -0.037 0.000 0.836 235 G HN 0.996 nan 8.290 nan 0.000 0.514 236 V N 2.274 122.208 119.914 0.033 0.000 2.311 236 V HA -0.295 3.825 4.120 0.000 0.000 0.259 236 V C 2.923 179.046 176.094 0.048 0.000 1.086 236 V CA 3.338 65.680 62.300 0.069 0.000 1.078 236 V CB -1.147 30.752 31.823 0.127 0.000 0.668 236 V HN 0.891 nan 8.190 nan 0.000 0.452 237 T N -2.195 112.386 114.554 0.045 0.000 3.144 237 T HA 0.498 4.848 4.350 0.000 0.000 0.249 237 T C 0.593 175.307 174.700 0.023 0.000 1.089 237 T CA 0.467 62.588 62.100 0.035 0.000 0.989 237 T CB -0.183 68.708 68.868 0.038 0.000 0.992 237 T HN 0.568 nan 8.240 nan 0.000 0.540 238 A N 3.216 126.046 122.820 0.017 0.000 2.425 238 A HA 0.547 4.867 4.320 0.000 0.000 0.249 238 A C -1.957 175.631 177.584 0.008 0.000 1.084 238 A CA -1.320 50.723 52.037 0.009 0.000 0.781 238 A CB -0.132 18.868 19.000 0.001 0.000 1.019 238 A HN 0.295 nan 8.150 nan 0.000 0.490 239 P HA 0.203 nan 4.420 nan 0.000 0.275 239 P C -0.688 176.613 177.300 0.002 0.000 1.228 239 P CA -0.178 62.925 63.100 0.005 0.000 0.786 239 P CB 0.537 32.239 31.700 0.004 0.000 0.927 240 K N 0.975 121.376 120.400 0.002 0.000 2.298 240 K HA 0.369 4.689 4.320 0.000 0.000 0.280 240 K C 1.126 177.725 176.600 -0.002 0.000 1.032 240 K CA 0.319 56.606 56.287 -0.001 0.000 0.958 240 K CB 0.060 32.560 32.500 0.000 0.000 0.978 240 K HN 0.807 nan 8.250 nan 0.000 0.472 241 G N 2.034 110.832 108.800 -0.004 0.000 2.176 241 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 241 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 241 G C -0.277 174.620 174.900 -0.005 0.000 0.979 241 G CA -0.025 45.072 45.100 -0.004 0.000 0.641 241 G HN 0.499 nan 8.290 nan 0.000 0.530 242 K N 0.129 120.526 120.400 -0.005 0.000 2.259 242 K HA 0.521 4.841 4.320 0.000 0.000 0.249 242 K C -0.128 176.468 176.600 -0.006 0.000 0.942 242 K CA -1.034 55.250 56.287 -0.005 0.000 0.816 242 K CB 2.188 34.687 32.500 -0.002 0.000 1.155 242 K HN 0.243 nan 8.250 nan 0.000 0.428 243 R N 3.262 123.757 120.500 -0.007 0.000 2.242 243 R HA 0.115 4.455 4.340 0.000 0.000 0.334 243 R C -0.413 175.883 176.300 -0.007 0.000 1.071 243 R CA -0.341 55.753 56.100 -0.009 0.000 0.922 243 R CB 0.360 30.654 30.300 -0.011 0.000 1.023 243 R HN 0.450 nan 8.270 nan 0.000 0.458 244 M N 4.723 124.318 119.600 -0.008 0.000 3.422 244 M HA 0.180 4.660 4.480 0.000 0.000 0.248 244 M C 0.688 176.984 176.300 -0.006 0.000 1.433 244 M CA 0.175 55.472 55.300 -0.005 0.000 1.592 244 M CB -0.553 32.043 32.600 -0.006 0.000 1.078 244 M HN 0.943 nan 8.290 nan 0.000 0.578 248 G N 0.438 109.218 108.800 -0.033 0.000 3.181 248 G HA2 0.449 4.409 3.960 0.000 0.000 0.219 248 G HA3 0.449 4.409 3.960 0.000 0.000 0.219 248 G C 0.535 175.417 174.900 -0.030 0.000 1.182 248 G CA 1.029 46.108 45.100 -0.035 0.000 0.791 248 G HN 1.287 nan 8.290 nan 0.000 0.537 249 A N 0.853 123.657 122.820 -0.026 0.000 2.774 249 A HA 0.702 5.023 4.320 0.000 0.000 0.326 249 A C -0.554 177.018 177.584 -0.020 0.000 1.478 249 A CA -0.465 51.557 52.037 -0.024 0.000 1.099 249 A CB -0.231 18.756 19.000 -0.022 0.000 1.148 249 A HN 0.541 nan 8.150 nan 0.000 0.519 250 I N 1.644 122.202 120.570 -0.020 0.000 2.731 250 I HA 0.350 4.520 4.170 0.000 0.000 0.289 250 I C -1.476 174.631 176.117 -0.016 0.000 1.399 250 I CA -0.934 60.356 61.300 -0.016 0.000 1.048 250 I CB 1.482 39.473 38.000 -0.015 0.000 1.345 250 I HN 0.379 nan 8.210 nan 0.000 0.425 251 I N 7.657 128.219 120.570 -0.013 0.000 2.293 251 I HA 0.283 4.453 4.170 0.000 0.000 0.299 251 I C 0.614 176.725 176.117 -0.010 0.000 1.153 251 I CA 0.051 61.344 61.300 -0.012 0.000 1.302 251 I CB 0.705 38.699 38.000 -0.009 0.000 1.460 251 I HN 0.609 nan 8.210 nan 0.000 0.552 252 A N 5.069 127.883 122.820 -0.011 0.000 2.294 252 A HA 0.603 4.923 4.320 0.000 0.000 0.316 252 A C 1.027 178.607 177.584 -0.008 0.000 1.359 252 A CA 0.147 52.178 52.037 -0.010 0.000 0.956 252 A CB 0.202 19.195 19.000 -0.012 0.000 1.155 252 A HN 1.022 nan 8.150 nan 0.000 0.544 253 G N 1.630 110.426 108.800 -0.006 0.000 2.165 253 G HA2 0.189 4.149 3.960 0.000 0.000 0.226 253 G HA3 0.189 4.149 3.960 0.000 0.000 0.226 253 G C 1.378 176.275 174.900 -0.004 0.000 1.035 253 G CA 0.613 45.710 45.100 -0.005 0.000 0.744 253 G HN 2.616 nan 8.290 nan 0.000 0.501 254 G N -1.173 107.625 108.800 -0.004 0.000 2.233 254 G HA2 -0.299 3.661 3.960 0.000 0.000 0.270 254 G HA3 -0.299 3.661 3.960 0.000 0.000 0.270 254 G C 0.384 175.282 174.900 -0.002 0.000 1.011 254 G CA 1.467 46.566 45.100 -0.002 0.000 0.762 254 G HN 0.900 nan 8.290 nan 0.000 0.511 255 K N -0.766 119.631 120.400 -0.005 0.000 2.340 255 K HA 0.616 4.936 4.320 0.000 0.000 0.244 255 K C 0.870 177.465 176.600 -0.009 0.000 0.973 255 K CA -0.301 55.983 56.287 -0.005 0.000 0.828 255 K CB 1.675 34.172 32.500 -0.005 0.000 1.226 255 K HN 1.210 nan 8.250 nan 0.000 0.437 256 G N 1.783 110.577 108.800 -0.011 0.000 2.272 256 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 256 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 256 G C 0.131 175.015 174.900 -0.026 0.000 1.067 256 G CA 0.672 45.761 45.100 -0.018 0.000 0.902 256 G HN 0.610 nan 8.290 nan 0.000 0.500 257 T N -2.595 111.947 114.554 -0.020 0.000 2.849 257 T HA 0.726 5.076 4.350 0.000 0.000 0.284 257 T C 1.848 176.525 174.700 -0.039 0.000 1.004 257 T CA 0.343 62.431 62.100 -0.020 0.000 1.021 257 T CB 1.769 70.637 68.868 -0.001 0.000 1.013 257 T HN 1.326 nan 8.240 nan 0.000 0.527 258 A N 1.034 123.829 122.820 -0.041 0.000 1.865 258 A HA -0.146 4.174 4.320 0.000 0.000 0.217 258 A C 2.043 179.623 177.584 -0.005 0.000 1.191 258 A CA 1.731 53.716 52.037 -0.088 0.000 0.623 258 A CB -1.032 17.948 19.000 -0.033 0.000 0.826 258 A HN 0.920 nan 8.150 nan 0.000 0.444 259 D N -0.740 119.718 120.400 0.098 0.000 2.182 259 D HA -0.141 4.499 4.640 0.000 0.000 0.201 259 D C 1.857 178.223 176.300 0.109 0.000 0.986 259 D CA 1.373 55.472 54.000 0.166 0.000 0.847 259 D CB -0.242 40.623 40.800 0.109 0.000 0.942 259 D HN 0.677 nan 8.370 nan 0.000 0.467 260 E N 0.495 120.721 120.200 0.042 0.000 2.072 260 E HA -0.134 4.216 4.350 0.000 0.000 0.191 260 E C 1.974 178.583 176.600 0.014 0.000 0.985 260 E CA 0.832 57.247 56.400 0.025 0.000 0.801 260 E CB 0.206 29.907 29.700 0.003 0.000 0.750 260 E HN 0.178 nan 8.360 nan 0.000 0.452 261 K N -0.258 120.120 120.400 -0.037 0.000 2.097 261 K HA -0.111 4.209 4.320 0.000 0.000 0.205 261 K C 1.838 178.391 176.600 -0.078 0.000 1.050 261 K CA 0.993 57.220 56.287 -0.100 0.000 0.938 261 K CB -0.140 32.242 32.500 -0.197 0.000 0.718 261 K HN 0.024 nan 8.250 nan 0.000 0.442 262 F N 1.361 121.277 119.950 -0.057 0.000 2.051 262 F HA -0.170 4.357 4.527 0.000 0.000 0.296 262 F C 2.495 178.274 175.800 -0.035 0.000 1.122 262 F CA 1.308 59.277 58.000 -0.052 0.000 1.201 262 F CB -0.927 38.046 39.000 -0.044 0.000 0.978 262 F HN 0.010 nan 8.300 nan 0.000 0.472 263 A N -0.354 122.587 122.820 0.200 0.000 2.032 263 A HA -0.147 4.173 4.320 0.000 0.000 0.221 263 A C 2.269 179.890 177.584 0.061 0.000 1.165 263 A CA 1.974 54.071 52.037 0.100 0.000 0.645 263 A CB -1.259 17.784 19.000 0.072 0.000 0.807 263 A HN 0.346 nan 8.150 nan 0.000 0.453 264 A N -1.193 121.652 122.820 0.042 0.000 2.132 264 A HA 0.353 4.673 4.320 0.000 0.000 0.213 264 A C 1.988 179.582 177.584 0.017 0.000 1.154 264 A CA 0.612 52.661 52.037 0.021 0.000 0.753 264 A CB -0.255 18.749 19.000 0.006 0.000 0.826 264 A HN 0.441 nan 8.150 nan 0.000 0.469 265 L N -0.925 120.311 121.223 0.023 0.000 2.095 265 L HA -0.111 4.229 4.340 0.000 0.000 0.204 265 L C 2.466 179.356 176.870 0.034 0.000 1.080 265 L CA 1.167 56.016 54.840 0.015 0.000 0.759 265 L CB -0.524 41.538 42.059 0.006 0.000 0.914 265 L HN 0.442 nan 8.230 nan 0.000 0.439 266 E N 0.439 120.672 120.200 0.056 0.000 2.033 266 E HA -0.298 4.052 4.350 0.000 0.000 0.199 266 E C 2.254 178.868 176.600 0.024 0.000 1.011 266 E CA 1.547 57.972 56.400 0.041 0.000 0.815 266 E CB -0.240 29.485 29.700 0.041 0.000 0.755 266 E HN 0.483 nan 8.360 nan 0.000 0.451 267 A N 1.395 124.229 122.820 0.023 0.000 1.903 267 A HA -0.261 4.059 4.320 0.000 0.000 0.219 267 A C 2.370 179.962 177.584 0.013 0.000 1.191 267 A CA 2.204 54.250 52.037 0.016 0.000 0.638 267 A CB -0.963 18.047 19.000 0.017 0.000 0.823 267 A HN 0.347 nan 8.150 nan 0.000 0.451 268 A N -1.659 121.171 122.820 0.016 0.000 2.225 268 A HA 0.350 4.670 4.320 0.000 0.000 0.215 268 A C 1.752 179.342 177.584 0.009 0.000 1.164 268 A CA 1.404 53.450 52.037 0.015 0.000 0.710 268 A CB -1.289 17.723 19.000 0.021 0.000 0.780 268 A HN 2.235 nan 8.150 nan 0.000 0.473 269 G N -1.282 107.523 108.800 0.009 0.000 2.341 269 G HA2 -0.069 3.891 3.960 0.000 0.000 0.278 269 G HA3 -0.069 3.891 3.960 0.000 0.000 0.278 269 G C -0.235 174.669 174.900 0.006 0.000 1.111 269 G CA 0.034 45.137 45.100 0.005 0.000 0.982 269 G HN 0.862 nan 8.290 nan 0.000 0.502 270 V N 0.627 120.549 119.914 0.012 0.000 2.581 270 V HA 0.501 4.621 4.120 0.000 0.000 0.303 270 V C 0.793 176.900 176.094 0.022 0.000 1.041 270 V CA -1.055 61.252 62.300 0.012 0.000 0.907 270 V CB 2.037 33.866 31.823 0.010 0.000 0.994 270 V HN 0.276 nan 8.190 nan 0.000 0.442 271 K N 3.717 124.126 120.400 0.016 0.000 2.142 271 K HA 0.188 4.508 4.320 0.000 0.000 0.250 271 K C 0.302 176.934 176.600 0.053 0.000 1.148 271 K CA -0.146 56.152 56.287 0.019 0.000 1.040 271 K CB 0.192 32.691 32.500 -0.002 0.000 1.569 271 K HN 0.969 nan 8.250 nan 0.000 0.361 272 T N -1.095 113.510 114.554 0.085 0.000 2.916 272 T HA 0.161 4.511 4.350 0.000 0.000 0.303 272 T C 0.340 175.113 174.700 0.121 0.000 1.025 272 T CA -0.691 61.517 62.100 0.181 0.000 1.142 272 T CB 1.273 70.302 68.868 0.268 0.000 0.947 272 T HN 0.019 nan 8.240 nan 0.000 0.544 273 V N 4.350 124.397 119.914 0.221 0.000 2.448 273 V HA 0.394 4.514 4.120 0.000 0.000 0.295 273 V C 1.240 177.462 176.094 0.213 0.000 1.025 273 V CA -0.862 61.519 62.300 0.135 0.000 0.859 273 V CB 1.656 33.544 31.823 0.109 0.000 0.988 273 V HN 0.914 nan 8.190 nan 0.000 0.431 274 R N 1.732 122.234 120.500 0.003 0.000 2.310 274 R HA 0.141 4.481 4.340 0.000 0.000 0.202 274 R C 0.625 177.016 176.300 0.152 0.000 0.933 274 R CA 0.228 56.316 56.100 -0.021 0.000 1.054 274 R CB 0.643 30.798 30.300 -0.242 0.000 0.985 274 R HN 0.589 nan 8.270 nan 0.000 0.489 275 S N 0.476 116.217 115.700 0.068 0.000 2.552 275 S HA 0.157 4.627 4.470 0.000 0.000 0.314 275 S C 1.017 175.474 174.600 -0.237 0.000 1.099 275 S CA -0.767 57.416 58.200 -0.028 0.000 1.070 275 S CB 1.105 64.287 63.200 -0.029 0.000 0.998 275 S HN 0.228 nan 8.310 nan 0.000 0.474 276 L N 4.140 125.053 121.223 -0.516 0.000 2.261 276 L HA 0.223 4.563 4.340 0.000 0.000 0.216 276 L C 2.259 178.932 176.870 -0.328 0.000 1.114 276 L CA 1.875 56.268 54.840 -0.745 0.000 0.777 276 L CB -0.898 40.679 42.059 -0.804 0.000 0.910 276 L HN 0.660 nan 8.230 nan 0.000 0.440 277 A N -0.079 122.626 122.820 -0.193 0.000 2.125 277 A HA -0.127 4.193 4.320 0.000 0.000 0.219 277 A C 1.366 178.899 177.584 -0.084 0.000 1.156 277 A CA 1.540 53.517 52.037 -0.100 0.000 0.671 277 A CB -0.545 18.425 19.000 -0.050 0.000 0.794 277 A HN 0.572 nan 8.150 nan 0.000 0.459 278 D N -0.981 119.357 120.400 -0.103 0.000 2.424 278 D HA 0.234 4.874 4.640 0.000 0.000 0.220 278 D C 1.135 177.367 176.300 -0.114 0.000 1.150 278 D CA -0.116 53.837 54.000 -0.078 0.000 0.831 278 D CB 0.089 40.864 40.800 -0.042 0.000 0.981 278 D HN 0.437 nan 8.370 nan 0.000 0.500 279 I N 1.032 121.513 120.570 -0.150 0.000 2.202 279 I HA -0.126 4.044 4.170 0.000 0.000 0.242 279 I C 2.557 178.530 176.117 -0.239 0.000 1.091 279 I CA 1.242 62.453 61.300 -0.149 0.000 1.368 279 I CB -0.210 37.717 38.000 -0.121 0.000 1.058 279 I HN 0.084 nan 8.210 nan 0.000 0.410 280 G N 0.191 108.758 108.800 -0.388 0.000 2.545 280 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 280 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 280 G C 1.546 175.978 174.900 -0.781 0.000 1.218 280 G CA 0.768 45.328 45.100 -0.900 0.000 0.787 280 G HN 0.271 nan 8.290 nan 0.000 0.571 281 E N 0.712 120.660 120.200 -0.419 0.000 2.068 281 E HA -0.266 4.084 4.350 0.000 0.000 0.207 281 E C 2.970 179.586 176.600 0.027 0.000 1.032 281 E CA 1.538 57.965 56.400 0.044 0.000 0.839 281 E CB -0.721 29.033 29.700 0.089 0.000 0.758 281 E HN 0.351 nan 8.360 nan 0.000 0.457 282 A N 0.579 123.369 122.820 -0.050 0.000 2.019 282 A HA -0.127 4.194 4.320 0.000 0.000 0.219 282 A C 2.339 179.873 177.584 -0.083 0.000 1.164 282 A CA 1.019 53.028 52.037 -0.047 0.000 0.644 282 A CB -0.458 18.513 19.000 -0.048 0.000 0.805 282 A HN 0.210 nan 8.150 nan 0.000 0.449 283 L N -1.352 119.774 121.223 -0.161 0.000 2.270 283 L HA -0.029 4.311 4.340 0.000 0.000 0.210 283 L C 2.542 179.250 176.870 -0.270 0.000 1.104 283 L CA 0.760 55.425 54.840 -0.291 0.000 0.804 283 L CB -0.220 41.539 42.059 -0.500 0.000 0.937 283 L HN 0.354 nan 8.230 nan 0.000 0.450 284 K N -0.169 120.209 120.400 -0.037 0.000 2.097 284 K HA -0.131 4.189 4.320 0.000 0.000 0.205 284 K C 1.721 178.386 176.600 0.109 0.000 1.050 284 K CA 1.504 57.937 56.287 0.242 0.000 0.938 284 K CB 0.045 32.803 32.500 0.430 0.000 0.718 284 K HN 0.200 nan 8.250 nan 0.000 0.442 285 T N 0.395 114.981 114.554 0.053 0.000 3.072 285 T HA 0.016 4.366 4.350 0.000 0.000 0.266 285 T C 0.686 175.385 174.700 -0.003 0.000 1.127 285 T CA 0.271 62.390 62.100 0.031 0.000 1.107 285 T CB 0.238 69.119 68.868 0.022 0.000 0.910 285 T HN -0.113 nan 8.240 nan 0.000 0.513 286 V N 0.000 119.889 119.914 -0.041 0.000 2.409 286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 286 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 286 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556