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 1edz_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPGRTILASK VAETFNTEII NNVEEYKKTH NGQGPLLVGF LANNDPAAKM DATA SEQUENCE YATWTQKTSE SMGFRYDLRV IEDKDFLEEA IIQANGDDSV NGIMVYFPVF DATA SEQUENCE GNAQDQYLQQ VVCKEKDVEG LNHVYYQNLY HNVRYLDKEN RLKSILPCTP DATA SEQUENCE LAIVKILEFL KIYNNLLPEG NRLYGKKCIV INRSEIVGRP LAALLANDGA DATA SEQUENCE TVYSVDVNNI QKFTRGESLK LNKHHVEDLG EYSEDLLKKC SLDSDVVITG DATA SEQUENCE VPSENYKFPT EYIKEGAVCI NFACTKNFSD DVKEKASLYV PMTGKVTIAM DATA SEQUENCE LLRNMLRLVR NVELSKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.013 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.506 32.500 0.010 0.000 1.064 4 P HA 0.174 nan 4.420 nan 0.000 0.261 4 P C 0.811 178.128 177.300 0.027 0.000 1.165 4 P CA 0.558 63.670 63.100 0.021 0.000 0.759 4 P CB 0.947 32.660 31.700 0.022 0.000 0.772 5 G N 2.806 111.626 108.800 0.034 0.000 2.432 5 G HA2 0.205 4.172 3.960 0.012 0.000 0.257 5 G HA3 0.205 4.172 3.960 0.012 0.000 0.257 5 G C -0.192 174.746 174.900 0.063 0.000 1.238 5 G CA -0.566 44.562 45.100 0.046 0.000 0.838 5 G HN 0.481 nan 8.290 nan 0.000 0.547 6 R N 0.425 120.962 120.500 0.060 0.000 2.641 6 R HA 0.321 4.668 4.340 0.012 0.000 0.269 6 R C -0.410 175.934 176.300 0.072 0.000 1.074 6 R CA 0.017 56.152 56.100 0.058 0.000 1.133 6 R CB 0.482 30.813 30.300 0.052 0.000 1.029 6 R HN 0.432 nan 8.270 nan 0.000 0.488 7 T N 4.311 118.891 114.554 0.044 0.000 2.792 7 T HA 0.425 4.782 4.350 0.012 0.000 0.280 7 T C -0.707 173.993 174.700 -0.000 0.000 0.990 7 T CA -0.486 61.614 62.100 -0.001 0.000 0.960 7 T CB 0.872 69.712 68.868 -0.046 0.000 0.939 7 T HN 0.318 nan 8.240 nan 0.000 0.439 8 I N 3.647 124.216 120.570 -0.000 0.000 2.362 8 I HA 0.364 4.541 4.170 0.012 0.000 0.289 8 I C -0.075 176.020 176.117 -0.036 0.000 0.994 8 I CA -0.493 60.825 61.300 0.029 0.000 1.158 8 I CB 1.252 39.330 38.000 0.130 0.000 1.315 8 I HN 0.419 nan 8.210 nan 0.000 0.451 9 L N 4.994 126.185 121.223 -0.053 0.000 2.371 9 L HA 0.385 4.732 4.340 0.012 0.000 0.272 9 L C 1.634 178.449 176.870 -0.091 0.000 1.124 9 L CA -0.417 54.378 54.840 -0.074 0.000 0.816 9 L CB 1.205 43.218 42.059 -0.077 0.000 1.129 9 L HN 0.827 nan 8.230 nan 0.000 0.448 10 A N 2.096 124.877 122.820 -0.065 0.000 1.948 10 A HA -0.216 4.111 4.320 0.012 0.000 0.220 10 A C 2.326 179.847 177.584 -0.105 0.000 1.177 10 A CA 2.202 54.205 52.037 -0.056 0.000 0.636 10 A CB -0.662 18.344 19.000 0.009 0.000 0.815 10 A HN 0.923 nan 8.150 nan 0.000 0.449 11 S N 0.207 115.828 115.700 -0.131 0.000 2.353 11 S HA -0.278 4.199 4.470 0.012 0.000 0.222 11 S C 1.935 176.446 174.600 -0.150 0.000 1.035 11 S CA 1.631 59.739 58.200 -0.154 0.000 1.025 11 S CB -0.526 62.565 63.200 -0.181 0.000 0.902 11 S HN 0.653 nan 8.310 nan 0.000 0.440 12 K N 0.968 121.271 120.400 -0.161 0.000 2.113 12 K HA -0.111 4.217 4.320 0.012 0.000 0.208 12 K C 1.969 178.354 176.600 -0.358 0.000 1.047 12 K CA 1.697 57.869 56.287 -0.191 0.000 0.928 12 K CB -0.384 32.031 32.500 -0.141 0.000 0.716 12 K HN 0.368 nan 8.250 nan 0.000 0.446 13 V N 0.810 120.452 119.914 -0.452 0.000 2.379 13 V HA -0.173 3.954 4.120 0.012 0.000 0.245 13 V C 2.413 178.396 176.094 -0.186 0.000 1.044 13 V CA 1.827 63.763 62.300 -0.607 0.000 1.036 13 V CB -0.622 30.942 31.823 -0.432 0.000 0.664 13 V HN 0.461 nan 8.190 nan 0.000 0.453 14 A N -0.243 122.547 122.820 -0.050 0.000 1.933 14 A HA -0.235 4.092 4.320 0.012 0.000 0.218 14 A C 2.143 179.781 177.584 0.091 0.000 1.175 14 A CA 1.752 53.856 52.037 0.112 0.000 0.628 14 A CB -0.503 18.503 19.000 0.011 0.000 0.814 14 A HN 0.613 nan 8.150 nan 0.000 0.444 15 E N -0.670 119.505 120.200 -0.042 0.000 2.171 15 E HA -0.170 4.187 4.350 0.012 0.000 0.197 15 E C 1.961 178.520 176.600 -0.069 0.000 0.997 15 E CA 1.595 57.965 56.400 -0.050 0.000 0.810 15 E CB -0.384 29.271 29.700 -0.076 0.000 0.738 15 E HN 0.628 nan 8.360 nan 0.000 0.467 16 T N 0.626 115.078 114.554 -0.170 0.000 2.699 16 T HA -0.180 4.177 4.350 0.012 0.000 0.268 16 T C 1.358 175.838 174.700 -0.367 0.000 1.036 16 T CA 1.327 63.233 62.100 -0.324 0.000 1.147 16 T CB -0.320 68.204 68.868 -0.573 0.000 0.862 16 T HN 0.173 nan 8.240 nan 0.000 0.446 17 F N 1.551 121.481 119.950 -0.033 0.000 2.710 17 F HA 0.138 4.672 4.527 0.012 0.000 0.298 17 F C 2.138 177.932 175.800 -0.010 0.000 1.137 17 F CA -0.242 57.746 58.000 -0.020 0.000 1.444 17 F CB -0.643 38.339 39.000 -0.030 0.000 1.111 17 F HN 0.028 nan 8.300 nan 0.000 0.580 18 N N 0.671 119.441 118.700 0.118 0.000 2.027 18 N HA -0.203 4.544 4.740 0.012 0.000 0.200 18 N C 1.905 177.451 175.510 0.061 0.000 1.042 18 N CA 2.415 55.511 53.050 0.076 0.000 0.871 18 N CB -1.204 37.302 38.487 0.031 0.000 1.063 18 N HN 0.181 nan 8.380 nan 0.000 0.438 19 T N 1.277 115.850 114.554 0.031 0.000 2.653 19 T HA -0.224 4.134 4.350 0.012 0.000 0.268 19 T C 1.769 176.492 174.700 0.038 0.000 1.035 19 T CA 1.715 63.829 62.100 0.023 0.000 1.154 19 T CB -0.354 68.517 68.868 0.004 0.000 0.862 19 T HN 0.450 nan 8.240 nan 0.000 0.441 20 E N 0.741 120.974 120.200 0.056 0.000 2.023 20 E HA -0.147 4.210 4.350 0.012 0.000 0.196 20 E C 2.263 178.908 176.600 0.075 0.000 1.003 20 E CA 1.303 57.745 56.400 0.070 0.000 0.809 20 E CB -0.290 29.474 29.700 0.107 0.000 0.755 20 E HN 0.528 nan 8.360 nan 0.000 0.449 21 I N 1.333 121.965 120.570 0.103 0.000 2.151 21 I HA -0.314 3.863 4.170 0.012 0.000 0.243 21 I C 2.460 178.621 176.117 0.072 0.000 1.080 21 I CA 0.720 62.086 61.300 0.109 0.000 1.339 21 I CB -0.462 37.629 38.000 0.151 0.000 1.039 21 I HN 0.255 nan 8.210 nan 0.000 0.409 22 I N 1.025 121.628 120.570 0.055 0.000 2.069 22 I HA -0.342 3.835 4.170 0.012 0.000 0.237 22 I C 2.366 178.480 176.117 -0.004 0.000 1.053 22 I CA 1.818 63.128 61.300 0.016 0.000 1.311 22 I CB -1.729 36.281 38.000 0.017 0.000 1.030 22 I HN 0.391 nan 8.210 nan 0.000 0.398 23 N N 1.261 119.968 118.700 0.011 0.000 2.060 23 N HA -0.230 4.517 4.740 0.012 0.000 0.195 23 N C 1.559 177.074 175.510 0.009 0.000 1.028 23 N CA 1.578 54.633 53.050 0.009 0.000 0.861 23 N CB -0.423 38.074 38.487 0.017 0.000 1.029 23 N HN 0.509 nan 8.380 nan 0.000 0.428 24 N N 0.936 119.643 118.700 0.013 0.000 2.058 24 N HA -0.106 4.641 4.740 0.012 0.000 0.191 24 N C 1.987 177.492 175.510 -0.008 0.000 1.037 24 N CA 0.977 54.035 53.050 0.013 0.000 0.848 24 N CB -0.403 38.094 38.487 0.016 0.000 1.021 24 N HN 0.048 nan 8.380 nan 0.000 0.422 25 V N 1.670 121.537 119.914 -0.077 0.000 2.332 25 V HA -0.211 3.916 4.120 0.012 0.000 0.248 25 V C 2.362 178.417 176.094 -0.065 0.000 1.055 25 V CA 1.631 63.821 62.300 -0.184 0.000 1.038 25 V CB -0.553 31.038 31.823 -0.386 0.000 0.651 25 V HN 0.205 nan 8.190 nan 0.000 0.450 26 E N 0.405 120.581 120.200 -0.042 0.000 2.031 26 E HA -0.234 4.123 4.350 0.012 0.000 0.193 26 E C 2.171 178.776 176.600 0.007 0.000 0.994 26 E CA 1.615 58.003 56.400 -0.019 0.000 0.800 26 E CB -0.338 29.354 29.700 -0.014 0.000 0.752 26 E HN 0.600 nan 8.360 nan 0.000 0.447 27 E N -0.768 119.448 120.200 0.028 0.000 2.110 27 E HA -0.203 4.154 4.350 0.012 0.000 0.193 27 E C 2.003 178.648 176.600 0.075 0.000 0.988 27 E CA 1.280 57.706 56.400 0.045 0.000 0.804 27 E CB -0.594 29.138 29.700 0.053 0.000 0.745 27 E HN 0.508 nan 8.360 nan 0.000 0.458 28 Y N 1.014 121.291 120.300 -0.039 0.000 2.181 28 Y HA -0.196 4.362 4.550 0.012 0.000 0.288 28 Y C 1.893 177.791 175.900 -0.002 0.000 1.146 28 Y CA 1.961 60.033 58.100 -0.048 0.000 1.164 28 Y CB 0.081 38.445 38.460 -0.159 0.000 0.982 28 Y HN -0.036 nan 8.280 nan 0.000 0.515 29 K N 0.389 120.757 120.400 -0.053 0.000 2.032 29 K HA -0.222 4.105 4.320 0.012 0.000 0.209 29 K C 1.985 178.532 176.600 -0.088 0.000 1.048 29 K CA 1.975 58.204 56.287 -0.097 0.000 0.927 29 K CB -0.198 32.275 32.500 -0.044 0.000 0.712 29 K HN 0.368 nan 8.250 nan 0.000 0.441 30 K N 0.277 120.647 120.400 -0.049 0.000 2.001 30 K HA -0.167 4.160 4.320 0.012 0.000 0.214 30 K C 2.325 178.890 176.600 -0.058 0.000 1.050 30 K CA 2.215 58.478 56.287 -0.040 0.000 0.934 30 K CB -0.574 31.916 32.500 -0.017 0.000 0.718 30 K HN 0.351 nan 8.250 nan 0.000 0.443 31 T N -1.575 112.952 114.554 -0.044 0.000 3.051 31 T HA -0.094 4.263 4.350 0.012 0.000 0.269 31 T C 0.674 175.219 174.700 -0.258 0.000 1.127 31 T CA 0.985 63.036 62.100 -0.082 0.000 1.107 31 T CB -0.192 68.684 68.868 0.013 0.000 0.898 31 T HN 0.220 nan 8.240 nan 0.000 0.517 32 H N 2.398 121.264 119.070 -0.340 0.000 2.528 32 H HA 0.333 4.896 4.556 0.012 0.000 0.256 32 H C 0.079 175.281 175.328 -0.210 0.000 1.204 32 H CA -1.016 54.832 56.048 -0.333 0.000 0.955 32 H CB -0.654 28.744 29.762 -0.606 0.000 1.817 32 H HN 0.451 nan 8.280 nan 0.000 0.579 33 N N 0.457 119.105 118.700 -0.087 0.000 2.666 33 N HA -0.263 4.484 4.740 0.012 0.000 0.274 33 N C 0.985 176.470 175.510 -0.042 0.000 1.043 33 N CA 0.930 53.944 53.050 -0.059 0.000 0.782 33 N CB -1.436 37.019 38.487 -0.054 0.000 0.912 33 N HN 0.795 nan 8.380 nan 0.000 0.556 34 G N -0.449 108.324 108.800 -0.045 0.000 2.205 34 G HA2 -0.421 3.546 3.960 0.012 0.000 0.269 34 G HA3 -0.421 3.546 3.960 0.012 0.000 0.269 34 G C 0.040 174.923 174.900 -0.028 0.000 0.977 34 G CA 1.095 46.174 45.100 -0.034 0.000 0.652 34 G HN 0.859 nan 8.290 nan 0.000 0.539 35 Q N 1.150 120.933 119.800 -0.030 0.000 2.406 35 Q HA 0.578 4.925 4.340 0.012 0.000 0.242 35 Q C 1.058 177.060 176.000 0.003 0.000 1.036 35 Q CA 0.535 56.336 55.803 -0.003 0.000 0.904 35 Q CB 0.370 29.117 28.738 0.015 0.000 1.244 35 Q HN 0.536 nan 8.270 nan 0.000 0.478 36 G N 4.095 112.916 108.800 0.035 0.000 2.631 36 G HA2 0.302 4.270 3.960 0.012 0.000 0.271 36 G HA3 0.302 4.270 3.960 0.012 0.000 0.271 36 G C -2.386 172.641 174.900 0.210 0.000 1.302 36 G CA -1.133 44.025 45.100 0.098 0.000 1.002 36 G HN 0.520 nan 8.290 nan 0.000 0.519 37 P HA 0.178 nan 4.420 nan 0.000 0.271 37 P C -0.392 177.015 177.300 0.178 0.000 1.216 37 P CA -0.233 62.914 63.100 0.078 0.000 0.776 37 P CB 0.910 32.581 31.700 -0.048 0.000 0.881 38 L N 4.426 125.710 121.223 0.102 0.000 2.272 38 L HA 0.466 4.813 4.340 0.012 0.000 0.289 38 L C -0.947 175.900 176.870 -0.039 0.000 1.032 38 L CA -1.024 53.846 54.840 0.050 0.000 0.810 38 L CB 0.787 42.861 42.059 0.025 0.000 1.205 38 L HN 0.234 nan 8.230 nan 0.000 0.422 39 L N 6.716 127.859 121.223 -0.134 0.000 2.316 39 L HA 0.436 4.783 4.340 0.012 0.000 0.280 39 L C -0.841 175.651 176.870 -0.630 0.000 1.006 39 L CA -0.234 54.408 54.840 -0.330 0.000 0.836 39 L CB 1.612 43.448 42.059 -0.372 0.000 1.221 39 L HN 0.278 nan 8.230 nan 0.000 0.418 40 V N 4.681 124.305 119.914 -0.483 0.000 2.498 40 V HA 0.683 4.810 4.120 0.012 0.000 0.279 40 V C 0.930 176.620 176.094 -0.672 0.000 1.048 40 V CA -0.007 61.943 62.300 -0.583 0.000 0.967 40 V CB 1.020 32.585 31.823 -0.430 0.000 0.988 40 V HN 0.914 nan 8.190 nan 0.000 0.473 41 G N 3.229 111.631 108.800 -0.663 0.000 2.400 41 G HA2 0.667 4.634 3.960 0.012 0.000 0.333 41 G HA3 0.667 4.634 3.960 0.012 0.000 0.333 41 G C -1.304 173.450 174.900 -0.245 0.000 1.143 41 G CA -0.412 44.586 45.100 -0.170 0.000 0.914 41 G HN 0.470 nan 8.290 nan 0.000 0.480 42 F N 1.938 122.000 119.950 0.187 0.000 2.382 42 F HA 0.366 4.899 4.527 0.012 0.000 0.361 42 F C -0.045 175.909 175.800 0.256 0.000 1.109 42 F CA -0.924 57.157 58.000 0.135 0.000 1.031 42 F CB 1.919 40.912 39.000 -0.011 0.000 1.234 42 F HN 0.065 nan 8.300 nan 0.000 0.445 43 L N 3.685 125.083 121.223 0.292 0.000 2.307 43 L HA 0.744 5.091 4.340 0.012 0.000 0.284 43 L C -0.020 176.900 176.870 0.083 0.000 1.023 43 L CA -0.160 54.756 54.840 0.127 0.000 0.810 43 L CB 1.459 43.485 42.059 -0.056 0.000 1.231 43 L HN 0.753 nan 8.230 nan 0.000 0.423 44 A N 3.654 126.489 122.820 0.025 0.000 2.474 44 A HA 0.236 4.563 4.320 0.012 0.000 0.249 44 A C -0.430 177.120 177.584 -0.056 0.000 0.891 44 A CA -0.347 51.678 52.037 -0.020 0.000 1.135 44 A CB -0.338 18.632 19.000 -0.050 0.000 1.191 44 A HN 0.794 nan 8.150 nan 0.000 0.471 45 N N -1.177 117.500 118.700 -0.038 0.000 2.240 45 N HA 0.401 5.148 4.740 0.012 0.000 0.302 45 N C -0.639 174.851 175.510 -0.034 0.000 1.106 45 N CA -0.754 52.275 53.050 -0.034 0.000 0.778 45 N CB 0.934 39.415 38.487 -0.010 0.000 1.431 45 N HN -0.049 nan 8.380 nan 0.000 0.479 46 N N 0.261 118.945 118.700 -0.026 0.000 2.843 46 N HA 0.081 4.828 4.740 0.012 0.000 0.284 46 N C -1.523 173.972 175.510 -0.026 0.000 1.274 46 N CA -0.272 52.763 53.050 -0.025 0.000 1.045 46 N CB -0.199 38.279 38.487 -0.016 0.000 1.370 46 N HN 0.679 nan 8.380 nan 0.000 0.525 47 D N -0.441 119.938 120.400 -0.034 0.000 2.492 47 D HA 0.309 4.957 4.640 0.012 0.000 0.248 47 D C -1.623 174.641 176.300 -0.060 0.000 1.101 47 D CA -2.226 51.752 54.000 -0.037 0.000 0.840 47 D CB 1.794 42.579 40.800 -0.024 0.000 1.209 47 D HN 0.077 nan 8.370 nan 0.000 0.524 48 P HA -0.125 nan 4.420 nan 0.000 0.218 48 P C 1.096 178.332 177.300 -0.108 0.000 1.149 48 P CA 0.788 63.840 63.100 -0.080 0.000 0.817 48 P CB 0.221 31.884 31.700 -0.062 0.000 0.785 49 A N 0.950 123.713 122.820 -0.094 0.000 1.883 49 A HA -0.092 4.235 4.320 0.012 0.000 0.217 49 A C 2.539 180.042 177.584 -0.134 0.000 1.186 49 A CA 2.360 54.325 52.037 -0.119 0.000 0.624 49 A CB -1.550 17.399 19.000 -0.086 0.000 0.822 49 A HN 0.247 nan 8.150 nan 0.000 0.444 50 A N -0.283 122.481 122.820 -0.093 0.000 1.930 50 A HA -0.109 4.218 4.320 0.012 0.000 0.217 50 A C 2.048 179.531 177.584 -0.169 0.000 1.175 50 A CA 2.304 54.301 52.037 -0.066 0.000 0.627 50 A CB -0.387 18.597 19.000 -0.027 0.000 0.815 50 A HN 0.470 nan 8.150 nan 0.000 0.443 51 K N -0.152 120.132 120.400 -0.193 0.000 2.032 51 K HA -0.093 4.234 4.320 0.012 0.000 0.209 51 K C 1.947 178.386 176.600 -0.269 0.000 1.048 51 K CA 1.957 58.102 56.287 -0.236 0.000 0.927 51 K CB -0.445 31.954 32.500 -0.168 0.000 0.712 51 K HN 0.375 nan 8.250 nan 0.000 0.441 52 M N -0.545 118.885 119.600 -0.283 0.000 2.080 52 M HA -0.198 4.289 4.480 0.012 0.000 0.260 52 M C 2.133 178.059 176.300 -0.623 0.000 1.068 52 M CA 1.783 56.825 55.300 -0.430 0.000 1.109 52 M CB -0.742 31.564 32.600 -0.490 0.000 1.342 52 M HN 0.255 nan 8.290 nan 0.000 0.405 53 Y N 0.954 120.876 120.300 -0.630 0.000 2.207 53 Y HA -0.210 4.348 4.550 0.014 0.000 0.287 53 Y C 2.359 178.154 175.900 -0.175 0.000 1.156 53 Y CA 1.873 59.717 58.100 -0.426 0.000 1.182 53 Y CB -0.455 37.896 38.460 -0.182 0.000 0.979 53 Y HN 0.231 nan 8.280 nan 0.000 0.521 54 A N -0.919 121.710 122.820 -0.318 0.000 1.933 54 A HA -0.185 4.142 4.320 0.012 0.000 0.218 54 A C 2.242 179.610 177.584 -0.361 0.000 1.175 54 A CA 2.242 53.968 52.037 -0.520 0.000 0.628 54 A CB -1.275 17.244 19.000 -0.802 0.000 0.814 54 A HN 0.497 nan 8.150 nan 0.000 0.444 55 T N -1.347 113.035 114.554 -0.286 0.000 2.737 55 T HA -0.163 4.194 4.350 0.012 0.000 0.265 55 T C 1.569 176.237 174.700 -0.054 0.000 1.038 55 T CA 1.335 63.329 62.100 -0.175 0.000 1.144 55 T CB -0.321 68.481 68.868 -0.110 0.000 0.866 55 T HN 0.654 nan 8.240 nan 0.000 0.434 56 W N 1.960 123.116 121.300 -0.240 0.000 2.315 56 W HA -0.130 4.538 4.660 0.013 0.000 0.323 56 W C 2.752 179.091 176.519 -0.301 0.000 1.233 56 W CA 1.101 58.307 57.345 -0.233 0.000 1.267 56 W CB -1.734 27.596 29.460 -0.218 0.000 1.160 56 W HN 0.260 nan 8.180 nan 0.000 0.474 57 T N 0.228 114.682 114.554 -0.166 0.000 2.652 57 T HA -0.332 4.025 4.350 0.012 0.000 0.267 57 T C 1.638 176.117 174.700 -0.369 0.000 1.039 57 T CA 2.133 64.082 62.100 -0.253 0.000 1.153 57 T CB -0.700 68.026 68.868 -0.237 0.000 0.863 57 T HN 0.125 nan 8.240 nan 0.000 0.428 58 Q N 1.413 120.841 119.800 -0.619 0.000 2.062 58 Q HA -0.207 4.140 4.340 0.012 0.000 0.209 58 Q C 2.136 177.929 176.000 -0.344 0.000 0.996 58 Q CA 1.782 57.085 55.803 -0.833 0.000 0.859 58 Q CB -0.141 28.243 28.738 -0.591 0.000 0.920 58 Q HN 0.275 nan 8.270 nan 0.000 0.415 59 K N -0.697 119.591 120.400 -0.187 0.000 2.044 59 K HA -0.001 4.326 4.320 0.012 0.000 0.204 59 K C 2.311 178.880 176.600 -0.052 0.000 1.049 59 K CA 1.595 57.832 56.287 -0.084 0.000 0.945 59 K CB -0.706 31.765 32.500 -0.048 0.000 0.724 59 K HN 0.306 nan 8.250 nan 0.000 0.440 60 T N 2.052 116.566 114.554 -0.066 0.000 2.665 60 T HA -0.167 4.190 4.350 0.012 0.000 0.268 60 T C 2.215 176.924 174.700 0.016 0.000 1.035 60 T CA 2.210 64.284 62.100 -0.044 0.000 1.151 60 T CB -0.345 68.478 68.868 -0.074 0.000 0.862 60 T HN 0.411 nan 8.240 nan 0.000 0.438 61 S N 1.985 117.694 115.700 0.015 0.000 2.356 61 S HA -0.143 4.334 4.470 0.012 0.000 0.223 61 S C 1.911 176.667 174.600 0.260 0.000 1.032 61 S CA 1.123 59.395 58.200 0.119 0.000 1.005 61 S CB -0.539 62.700 63.200 0.065 0.000 0.867 61 S HN 0.601 nan 8.310 nan 0.000 0.449 62 E N 1.143 121.438 120.200 0.159 0.000 2.153 62 E HA -0.104 4.253 4.350 0.012 0.000 0.194 62 E C 2.179 178.838 176.600 0.098 0.000 0.988 62 E CA 1.099 57.581 56.400 0.137 0.000 0.811 62 E CB -0.287 29.461 29.700 0.080 0.000 0.746 62 E HN 0.586 nan 8.360 nan 0.000 0.466 63 S N 0.158 115.902 115.700 0.073 0.000 2.423 63 S HA -0.112 4.365 4.470 0.012 0.000 0.231 63 S C 1.803 176.442 174.600 0.065 0.000 1.014 63 S CA 0.810 59.039 58.200 0.047 0.000 0.965 63 S CB 0.035 63.247 63.200 0.020 0.000 0.785 63 S HN 0.082 nan 8.310 nan 0.000 0.495 64 M N 0.320 119.997 119.600 0.129 0.000 2.558 64 M HA 0.270 4.757 4.480 0.012 0.000 0.255 64 M C 1.278 177.598 176.300 0.033 0.000 1.113 64 M CA 0.855 56.239 55.300 0.139 0.000 1.097 64 M CB 0.326 33.120 32.600 0.323 0.000 1.426 64 M HN 0.438 nan 8.290 nan 0.000 0.488 65 G N -0.967 107.855 108.800 0.037 0.000 2.143 65 G HA2 -0.204 3.763 3.960 0.012 0.000 0.175 65 G HA3 -0.204 3.763 3.960 0.012 0.000 0.175 65 G C -0.103 174.718 174.900 -0.132 0.000 1.004 65 G CA -0.717 44.343 45.100 -0.067 0.000 0.671 65 G HN 0.330 nan 8.290 nan 0.000 0.512 66 F N 0.670 120.641 119.950 0.036 0.000 2.399 66 F HA 0.669 5.204 4.527 0.013 0.000 0.328 66 F C 1.285 177.118 175.800 0.056 0.000 1.084 66 F CA -0.667 57.356 58.000 0.039 0.000 1.053 66 F CB 1.051 40.074 39.000 0.038 0.000 1.209 66 F HN -0.131 nan 8.300 nan 0.000 0.502 67 R N 2.428 123.083 120.500 0.258 0.000 2.215 67 R HA 0.199 4.547 4.340 0.012 0.000 0.337 67 R C -1.552 174.844 176.300 0.161 0.000 1.010 67 R CA -0.557 55.642 56.100 0.165 0.000 0.871 67 R CB 0.734 31.095 30.300 0.102 0.000 1.134 67 R HN 0.634 nan 8.270 nan 0.000 0.477 68 Y N 2.685 123.014 120.300 0.049 0.000 2.353 68 Y HA 0.115 4.672 4.550 0.011 0.000 0.340 68 Y C -0.349 175.536 175.900 -0.025 0.000 0.972 68 Y CA -0.614 57.487 58.100 0.001 0.000 1.157 68 Y CB 0.955 39.409 38.460 -0.010 0.000 1.157 68 Y HN 0.449 nan 8.280 nan 0.000 0.495 69 D N 6.595 126.958 120.400 -0.063 0.000 2.373 69 D HA 0.120 4.767 4.640 0.012 0.000 0.227 69 D C -1.408 174.867 176.300 -0.041 0.000 1.091 69 D CA -0.385 53.596 54.000 -0.031 0.000 0.840 69 D CB 1.237 41.965 40.800 -0.120 0.000 1.060 69 D HN 0.540 nan 8.370 nan 0.000 0.502 70 L N 5.524 126.833 121.223 0.145 0.000 2.314 70 L HA 0.347 4.695 4.340 0.012 0.000 0.275 70 L C -0.245 176.614 176.870 -0.018 0.000 1.068 70 L CA -0.434 54.503 54.840 0.161 0.000 0.894 70 L CB 0.153 42.327 42.059 0.192 0.000 1.275 70 L HN 0.203 nan 8.230 nan 0.000 0.432 71 R N 3.943 124.345 120.500 -0.162 0.000 2.248 71 R HA 0.436 4.783 4.340 0.012 0.000 0.328 71 R C -0.835 175.458 176.300 -0.010 0.000 1.067 71 R CA -0.568 55.458 56.100 -0.125 0.000 0.924 71 R CB 0.925 31.084 30.300 -0.234 0.000 1.013 71 R HN 0.387 nan 8.270 nan 0.000 0.454 72 V N 6.000 125.924 119.914 0.017 0.000 2.364 72 V HA 0.228 4.355 4.120 0.012 0.000 0.272 72 V C 0.209 176.336 176.094 0.054 0.000 1.036 72 V CA -0.661 61.658 62.300 0.032 0.000 0.880 72 V CB 0.954 32.773 31.823 -0.006 0.000 0.991 72 V HN 0.518 nan 8.190 nan 0.000 0.460 73 I N 3.509 124.128 120.570 0.082 0.000 2.499 73 I HA 0.289 4.466 4.170 0.012 0.000 0.296 73 I C 1.214 177.353 176.117 0.038 0.000 0.992 73 I CA 0.240 61.587 61.300 0.077 0.000 1.297 73 I CB 1.389 39.453 38.000 0.107 0.000 1.410 73 I HN 0.729 nan 8.210 nan 0.000 0.507 74 E N 2.563 122.783 120.200 0.034 0.000 2.012 74 E HA -0.087 4.271 4.350 0.012 0.000 0.192 74 E C -0.441 176.180 176.600 0.036 0.000 0.977 74 E CA 0.668 57.081 56.400 0.022 0.000 0.832 74 E CB 0.228 29.933 29.700 0.009 0.000 0.790 74 E HN 0.779 nan 8.360 nan 0.000 0.466 75 D N -0.193 120.259 120.400 0.087 0.000 2.177 75 D HA 0.113 4.760 4.640 0.012 0.000 0.247 75 D C 0.219 176.564 176.300 0.076 0.000 1.063 75 D CA -0.405 53.655 54.000 0.101 0.000 0.867 75 D CB 1.426 42.335 40.800 0.182 0.000 1.168 75 D HN -0.064 nan 8.370 nan 0.000 0.445 76 K N 0.872 121.221 120.400 -0.085 0.000 2.089 76 K HA -0.183 4.145 4.320 0.012 0.000 0.210 76 K C 1.083 177.591 176.600 -0.153 0.000 1.048 76 K CA 1.456 57.553 56.287 -0.317 0.000 0.926 76 K CB -0.196 31.743 32.500 -0.934 0.000 0.714 76 K HN 0.482 nan 8.250 nan 0.000 0.448 77 D N -0.433 119.983 120.400 0.028 0.000 2.265 77 D HA -0.158 4.489 4.640 0.012 0.000 0.208 77 D C 1.152 177.337 176.300 -0.191 0.000 0.977 77 D CA 1.092 55.098 54.000 0.011 0.000 0.871 77 D CB -0.047 40.687 40.800 -0.111 0.000 0.925 77 D HN 0.248 nan 8.370 nan 0.000 0.485 78 F N 0.524 120.501 119.950 0.045 0.000 2.765 78 F HA 0.146 4.680 4.527 0.012 0.000 0.302 78 F C 2.085 177.886 175.800 0.002 0.000 1.111 78 F CA -0.257 57.762 58.000 0.031 0.000 1.359 78 F CB 0.034 39.050 39.000 0.028 0.000 1.097 78 F HN -0.114 nan 8.300 nan 0.000 0.577 79 L N 0.323 121.602 121.223 0.093 0.000 2.012 79 L HA -0.252 4.095 4.340 0.012 0.000 0.210 79 L C 2.473 179.286 176.870 -0.097 0.000 1.073 79 L CA 1.877 56.703 54.840 -0.025 0.000 0.748 79 L CB -0.312 41.693 42.059 -0.091 0.000 0.891 79 L HN 0.236 nan 8.230 nan 0.000 0.431 80 E N 0.055 120.242 120.200 -0.022 0.000 2.048 80 E HA -0.369 3.988 4.350 0.012 0.000 0.202 80 E C 2.007 178.585 176.600 -0.037 0.000 1.021 80 E CA 2.167 58.553 56.400 -0.022 0.000 0.825 80 E CB -0.246 29.501 29.700 0.078 0.000 0.756 80 E HN 0.528 nan 8.360 nan 0.000 0.454 81 E N -0.180 120.038 120.200 0.030 0.000 2.114 81 E HA -0.297 4.060 4.350 0.012 0.000 0.199 81 E C 1.917 178.542 176.600 0.041 0.000 1.008 81 E CA 1.364 57.803 56.400 0.065 0.000 0.810 81 E CB -0.249 29.549 29.700 0.164 0.000 0.739 81 E HN 0.368 nan 8.360 nan 0.000 0.456 82 A N 0.930 123.765 122.820 0.025 0.000 1.933 82 A HA -0.160 4.167 4.320 0.012 0.000 0.218 82 A C 2.172 179.715 177.584 -0.069 0.000 1.175 82 A CA 1.469 53.530 52.037 0.041 0.000 0.628 82 A CB -0.586 18.484 19.000 0.116 0.000 0.814 82 A HN 0.371 nan 8.150 nan 0.000 0.444 83 I N 0.858 121.251 120.570 -0.294 0.000 2.179 83 I HA -0.245 3.932 4.170 0.012 0.000 0.242 83 I C 2.387 178.454 176.117 -0.082 0.000 1.088 83 I CA 1.326 62.439 61.300 -0.313 0.000 1.357 83 I CB -0.497 37.288 38.000 -0.359 0.000 1.051 83 I HN 0.381 nan 8.210 nan 0.000 0.409 84 I N 1.308 121.849 120.570 -0.048 0.000 2.179 84 I HA -0.298 3.879 4.170 0.012 0.000 0.242 84 I C 2.618 178.751 176.117 0.025 0.000 1.088 84 I CA 1.909 63.206 61.300 -0.005 0.000 1.357 84 I CB -1.836 36.167 38.000 0.005 0.000 1.051 84 I HN 0.415 nan 8.210 nan 0.000 0.409 85 Q N 2.659 122.485 119.800 0.042 0.000 2.181 85 Q HA -0.081 4.266 4.340 0.012 0.000 0.205 85 Q C 2.184 178.228 176.000 0.073 0.000 0.980 85 Q CA 2.212 58.051 55.803 0.059 0.000 0.862 85 Q CB -0.728 28.053 28.738 0.071 0.000 0.905 85 Q HN 0.504 nan 8.270 nan 0.000 0.429 86 A N 0.880 123.761 122.820 0.102 0.000 1.968 86 A HA -0.130 4.197 4.320 0.012 0.000 0.217 86 A C 1.832 179.466 177.584 0.082 0.000 1.169 86 A CA 1.140 53.254 52.037 0.128 0.000 0.638 86 A CB -0.521 18.636 19.000 0.262 0.000 0.812 86 A HN 0.426 nan 8.150 nan 0.000 0.446 87 N N 0.525 119.259 118.700 0.058 0.000 2.069 87 N HA -0.134 4.613 4.740 0.012 0.000 0.191 87 N C 1.719 177.252 175.510 0.038 0.000 1.031 87 N CA 1.711 54.785 53.050 0.039 0.000 0.852 87 N CB -0.700 37.799 38.487 0.021 0.000 1.018 87 N HN 0.472 nan 8.380 nan 0.000 0.423 88 G N -0.198 108.625 108.800 0.038 0.000 2.813 88 G HA2 -0.107 3.860 3.960 0.012 0.000 0.209 88 G HA3 -0.107 3.860 3.960 0.012 0.000 0.209 88 G C 0.211 175.134 174.900 0.039 0.000 1.150 88 G CA -0.179 44.943 45.100 0.036 0.000 0.785 88 G HN 0.232 nan 8.290 nan 0.000 0.535 89 D N 0.749 121.175 120.400 0.044 0.000 2.336 89 D HA 0.061 4.708 4.640 0.012 0.000 0.249 89 D C 0.046 176.372 176.300 0.042 0.000 1.213 89 D CA -0.383 53.642 54.000 0.043 0.000 0.870 89 D CB 0.880 41.708 40.800 0.046 0.000 1.076 89 D HN -0.068 nan 8.370 nan 0.000 0.483 90 D N 1.975 122.400 120.400 0.043 0.000 2.219 90 D HA -0.126 4.521 4.640 0.012 0.000 0.205 90 D C 1.926 178.260 176.300 0.056 0.000 0.970 90 D CA 0.769 54.799 54.000 0.050 0.000 0.851 90 D CB 0.164 40.995 40.800 0.052 0.000 0.943 90 D HN 0.366 nan 8.370 nan 0.000 0.488 91 S N -0.039 115.691 115.700 0.049 0.000 2.399 91 S HA -0.071 4.406 4.470 0.012 0.000 0.231 91 S C 1.222 175.847 174.600 0.042 0.000 1.022 91 S CA 0.228 58.458 58.200 0.050 0.000 0.983 91 S CB -0.100 63.122 63.200 0.038 0.000 0.803 91 S HN 0.042 nan 8.310 nan 0.000 0.480 92 V N 3.504 123.436 119.914 0.030 0.000 2.479 92 V HA 0.113 4.240 4.120 0.012 0.000 0.281 92 V C 0.721 176.823 176.094 0.013 0.000 1.031 92 V CA 0.066 62.372 62.300 0.010 0.000 1.038 92 V CB 0.570 32.402 31.823 0.015 0.000 0.981 92 V HN 0.406 nan 8.190 nan 0.000 0.478 93 N N 2.657 121.354 118.700 -0.005 0.000 2.414 93 N HA 0.266 5.013 4.740 0.012 0.000 0.177 93 N C 0.619 176.102 175.510 -0.045 0.000 1.062 93 N CA 0.407 53.446 53.050 -0.018 0.000 0.890 93 N CB 0.619 39.085 38.487 -0.034 0.000 1.070 93 N HN 0.751 nan 8.380 nan 0.000 0.454 94 G N 0.403 109.163 108.800 -0.067 0.000 2.706 94 G HA2 0.693 4.660 3.960 0.012 0.000 0.297 94 G HA3 0.693 4.660 3.960 0.012 0.000 0.297 94 G C -1.539 173.300 174.900 -0.101 0.000 1.403 94 G CA -0.453 44.592 45.100 -0.091 0.000 0.954 94 G HN -0.057 nan 8.290 nan 0.000 0.500 95 I N 0.836 121.371 120.570 -0.059 0.000 2.608 95 I HA 0.659 4.836 4.170 0.012 0.000 0.295 95 I C -0.269 175.838 176.117 -0.016 0.000 1.049 95 I CA -1.027 60.274 61.300 0.002 0.000 1.063 95 I CB 2.487 40.563 38.000 0.127 0.000 1.248 95 I HN 0.704 nan 8.210 nan 0.000 0.424 96 M N 4.937 124.534 119.600 -0.005 0.000 2.421 96 M HA 0.740 5.227 4.480 0.012 0.000 0.287 96 M C -2.119 174.148 176.300 -0.055 0.000 1.183 96 M CA -0.584 54.675 55.300 -0.068 0.000 0.916 96 M CB 2.179 34.674 32.600 -0.174 0.000 1.701 96 M HN 0.165 nan 8.290 nan 0.000 0.470 97 V N 2.636 122.469 119.914 -0.135 0.000 2.628 97 V HA 0.511 4.639 4.120 0.012 0.000 0.306 97 V C -1.338 174.448 176.094 -0.513 0.000 1.045 97 V CA -0.531 61.605 62.300 -0.272 0.000 0.905 97 V CB 1.911 33.471 31.823 -0.438 0.000 0.997 97 V HN 0.826 nan 8.190 nan 0.000 0.436 98 Y N 3.551 123.698 120.300 -0.254 0.000 2.404 98 Y HA 0.580 5.137 4.550 0.011 0.000 0.344 98 Y C -0.099 175.614 175.900 -0.311 0.000 0.970 98 Y CA -0.206 57.807 58.100 -0.145 0.000 1.180 98 Y CB 0.724 39.185 38.460 0.001 0.000 1.138 98 Y HN 0.475 nan 8.280 nan 0.000 0.510 99 F N 4.212 124.255 119.950 0.155 0.000 2.450 99 F HA 0.526 5.060 4.527 0.011 0.000 0.328 99 F C -1.843 174.001 175.800 0.074 0.000 1.068 99 F CA -2.450 55.607 58.000 0.095 0.000 1.007 99 F CB 0.622 39.662 39.000 0.066 0.000 1.251 99 F HN 0.316 nan 8.300 nan 0.000 0.492 100 P HA 0.175 nan 4.420 nan 0.000 0.287 100 P C 0.076 177.478 177.300 0.170 0.000 1.294 100 P CA -0.103 63.161 63.100 0.274 0.000 0.776 100 P CB 1.773 33.575 31.700 0.169 0.000 0.889 101 V N 3.236 123.265 119.914 0.191 0.000 2.278 101 V HA -0.100 4.028 4.120 0.012 0.000 0.238 101 V C 1.828 177.881 176.094 -0.068 0.000 1.039 101 V CA 1.525 63.809 62.300 -0.028 0.000 1.017 101 V CB -1.037 30.718 31.823 -0.113 0.000 0.657 101 V HN 0.429 nan 8.190 nan 0.000 0.462 102 F N 0.268 120.301 119.950 0.139 0.000 2.656 102 F HA 0.412 4.945 4.527 0.010 0.000 0.291 102 F C 1.745 177.598 175.800 0.088 0.000 1.122 102 F CA 0.678 58.736 58.000 0.096 0.000 1.427 102 F CB 0.257 39.311 39.000 0.090 0.000 1.125 102 F HN 0.351 nan 8.300 nan 0.000 0.583 103 G N 2.248 111.222 108.800 0.290 0.000 2.298 103 G HA2 -0.312 3.655 3.960 0.012 0.000 0.287 103 G HA3 -0.312 3.655 3.960 0.012 0.000 0.287 103 G C -0.484 174.498 174.900 0.137 0.000 1.075 103 G CA 0.590 45.799 45.100 0.183 0.000 0.960 103 G HN 0.611 nan 8.290 nan 0.000 0.502 104 N N -3.018 115.766 118.700 0.139 0.000 3.593 104 N HA 0.667 5.414 4.740 0.012 0.000 0.357 104 N C 1.489 177.031 175.510 0.054 0.000 1.518 104 N CA 0.616 53.708 53.050 0.069 0.000 0.823 104 N CB -0.267 38.246 38.487 0.044 0.000 2.346 104 N HN 0.958 nan 8.380 nan 0.000 0.521 105 A N -0.350 122.479 122.820 0.016 0.000 1.908 105 A HA -0.178 4.149 4.320 0.012 0.000 0.218 105 A C 1.818 179.437 177.584 0.058 0.000 1.181 105 A CA 1.874 53.918 52.037 0.011 0.000 0.627 105 A CB -1.171 17.815 19.000 -0.023 0.000 0.818 105 A HN 0.617 nan 8.150 nan 0.000 0.445 106 Q N -0.500 119.323 119.800 0.037 0.000 2.173 106 Q HA -0.270 4.078 4.340 0.012 0.000 0.208 106 Q C 1.458 177.653 176.000 0.324 0.000 0.989 106 Q CA 1.857 57.725 55.803 0.108 0.000 0.872 106 Q CB -0.368 28.287 28.738 -0.139 0.000 0.909 106 Q HN 0.669 nan 8.270 nan 0.000 0.420 107 D N 0.042 120.621 120.400 0.299 0.000 2.144 107 D HA -0.144 4.503 4.640 0.012 0.000 0.200 107 D C 1.981 178.362 176.300 0.135 0.000 0.978 107 D CA 0.891 55.090 54.000 0.332 0.000 0.833 107 D CB -0.120 40.819 40.800 0.232 0.000 0.961 107 D HN 0.188 nan 8.370 nan 0.000 0.470 108 Q N -0.547 119.286 119.800 0.056 0.000 2.224 108 Q HA -0.150 4.197 4.340 0.012 0.000 0.203 108 Q C 2.026 178.080 176.000 0.089 0.000 0.970 108 Q CA 0.787 56.595 55.803 0.007 0.000 0.865 108 Q CB -0.689 28.044 28.738 -0.010 0.000 0.922 108 Q HN 0.530 nan 8.270 nan 0.000 0.445 109 Y N 1.152 121.472 120.300 0.033 0.000 2.184 109 Y HA -0.078 4.479 4.550 0.012 0.000 0.290 109 Y C 1.977 177.923 175.900 0.078 0.000 1.129 109 Y CA 0.955 59.076 58.100 0.035 0.000 1.144 109 Y CB -0.304 38.165 38.460 0.014 0.000 0.995 109 Y HN -0.027 nan 8.280 nan 0.000 0.513 110 L N 0.757 122.026 121.223 0.078 0.000 2.046 110 L HA -0.272 4.075 4.340 0.012 0.000 0.208 110 L C 2.672 179.563 176.870 0.036 0.000 1.077 110 L CA 1.988 56.844 54.840 0.027 0.000 0.747 110 L CB -0.840 41.385 42.059 0.276 0.000 0.896 110 L HN 0.411 nan 8.230 nan 0.000 0.432 111 Q N -0.653 119.235 119.800 0.146 0.000 2.439 111 Q HA -0.200 4.147 4.340 0.012 0.000 0.211 111 Q C 1.513 177.552 176.000 0.064 0.000 0.978 111 Q CA 0.985 56.882 55.803 0.156 0.000 0.897 111 Q CB -0.020 28.782 28.738 0.106 0.000 0.956 111 Q HN 0.491 nan 8.270 nan 0.000 0.483 112 Q N -0.161 119.617 119.800 -0.038 0.000 2.319 112 Q HA 0.119 4.466 4.340 0.012 0.000 0.209 112 Q C 1.907 177.829 176.000 -0.130 0.000 0.884 112 Q CA 0.380 56.148 55.803 -0.058 0.000 0.938 112 Q CB 0.819 29.514 28.738 -0.072 0.000 1.098 112 Q HN 0.297 nan 8.270 nan 0.000 0.517 113 V N 0.299 120.089 119.914 -0.206 0.000 2.488 113 V HA -0.047 4.080 4.120 0.012 0.000 0.246 113 V C 1.270 177.305 176.094 -0.099 0.000 1.046 113 V CA 0.496 62.673 62.300 -0.206 0.000 1.053 113 V CB -0.175 31.481 31.823 -0.278 0.000 0.679 113 V HN -0.000 nan 8.190 nan 0.000 0.458 114 V N 0.742 120.619 119.914 -0.063 0.000 2.720 114 V HA -0.131 3.996 4.120 0.012 0.000 0.307 114 V C 0.855 176.953 176.094 0.006 0.000 1.071 114 V CA -0.201 62.087 62.300 -0.021 0.000 1.199 114 V CB -0.003 31.830 31.823 0.017 0.000 0.900 114 V HN 0.627 nan 8.190 nan 0.000 0.494 115 C N 6.643 125.951 119.300 0.014 0.000 2.601 115 C HA 0.021 4.488 4.460 0.012 0.000 0.405 115 C C 2.178 177.198 174.990 0.050 0.000 1.441 115 C CA -0.165 58.869 59.018 0.026 0.000 1.555 115 C CB -1.336 26.421 27.740 0.028 0.000 2.450 115 C HN 1.097 nan 8.230 nan 0.000 0.614 116 K N 2.974 123.406 120.400 0.055 0.000 2.127 116 K HA -0.172 4.155 4.320 0.012 0.000 0.208 116 K C 1.676 178.361 176.600 0.141 0.000 1.047 116 K CA 2.151 58.496 56.287 0.096 0.000 0.927 116 K CB 0.086 32.605 32.500 0.032 0.000 0.716 116 K HN 0.890 nan 8.250 nan 0.000 0.450 117 E N -0.155 120.096 120.200 0.085 0.000 2.489 117 E HA -0.053 4.304 4.350 0.012 0.000 0.193 117 E C 0.687 177.310 176.600 0.039 0.000 1.057 117 E CA 0.480 56.925 56.400 0.074 0.000 0.866 117 E CB 0.364 30.096 29.700 0.054 0.000 0.916 117 E HN 0.313 nan 8.360 nan 0.000 0.500 118 K N 0.736 121.156 120.400 0.033 0.000 2.440 118 K HA 0.034 4.361 4.320 0.012 0.000 0.207 118 K C 0.032 176.623 176.600 -0.015 0.000 1.112 118 K CA -0.100 56.188 56.287 0.002 0.000 1.036 118 K CB 0.582 33.090 32.500 0.013 0.000 0.935 118 K HN -0.084 nan 8.250 nan 0.000 0.564 119 D N 2.106 122.513 120.400 0.010 0.000 2.359 119 D HA -0.051 4.596 4.640 0.012 0.000 0.273 119 D C 1.202 177.433 176.300 -0.114 0.000 1.362 119 D CA -0.088 53.906 54.000 -0.009 0.000 1.010 119 D CB 0.968 41.815 40.800 0.078 0.000 1.090 119 D HN -0.002 nan 8.370 nan 0.000 0.521 120 V N 1.293 121.136 119.914 -0.120 0.000 2.809 120 V HA -0.046 4.082 4.120 0.012 0.000 0.256 120 V C 1.366 177.339 176.094 -0.203 0.000 1.080 120 V CA 1.166 63.363 62.300 -0.173 0.000 1.102 120 V CB -0.536 31.186 31.823 -0.169 0.000 0.705 120 V HN 0.450 nan 8.190 nan 0.000 0.475 121 E N 0.857 120.959 120.200 -0.163 0.000 2.474 121 E HA 0.320 4.677 4.350 0.012 0.000 0.195 121 E C 1.482 177.939 176.600 -0.238 0.000 1.039 121 E CA 0.389 56.691 56.400 -0.163 0.000 0.881 121 E CB 0.336 29.995 29.700 -0.069 0.000 0.970 121 E HN 0.820 nan 8.360 nan 0.000 0.486 122 G N 1.769 110.367 108.800 -0.336 0.000 2.225 122 G HA2 -0.266 3.701 3.960 0.012 0.000 0.264 122 G HA3 -0.266 3.701 3.960 0.012 0.000 0.264 122 G C 0.627 175.414 174.900 -0.188 0.000 1.060 122 G CA 0.101 44.914 45.100 -0.478 0.000 0.833 122 G HN 0.195 nan 8.290 nan 0.000 0.498 123 L N 0.701 121.923 121.223 -0.001 0.000 2.056 123 L HA 0.136 4.483 4.340 0.012 0.000 0.207 123 L C 1.816 178.852 176.870 0.277 0.000 1.078 123 L CA 1.254 56.183 54.840 0.149 0.000 0.749 123 L CB -0.535 41.620 42.059 0.159 0.000 0.901 123 L HN 0.571 nan 8.230 nan 0.000 0.433 124 N N -0.467 118.397 118.700 0.273 0.000 2.353 124 N HA -0.203 4.544 4.740 0.012 0.000 0.248 124 N C 1.412 177.070 175.510 0.248 0.000 1.240 124 N CA 0.565 53.755 53.050 0.232 0.000 0.862 124 N CB 0.309 38.890 38.487 0.157 0.000 1.086 124 N HN 0.352 nan 8.380 nan 0.000 0.453 125 H N 3.494 122.644 119.070 0.135 0.000 2.353 125 H HA -0.166 4.397 4.556 0.011 0.000 0.298 125 H C 1.787 177.137 175.328 0.035 0.000 1.103 125 H CA 2.595 58.739 56.048 0.159 0.000 1.293 125 H CB 0.212 30.006 29.762 0.053 0.000 1.372 125 H HN 0.511 nan 8.280 nan 0.000 0.501 126 V N -0.608 119.196 119.914 -0.183 0.000 2.324 126 V HA -0.303 3.824 4.120 0.012 0.000 0.250 126 V C 2.061 177.887 176.094 -0.447 0.000 1.060 126 V CA 2.052 64.129 62.300 -0.372 0.000 1.042 126 V CB -1.737 29.811 31.823 -0.460 0.000 0.650 126 V HN 0.386 nan 8.190 nan 0.000 0.450 127 Y N -0.673 119.506 120.300 -0.202 0.000 2.333 127 Y HA -0.094 4.463 4.550 0.011 0.000 0.290 127 Y C 2.438 178.091 175.900 -0.412 0.000 1.144 127 Y CA 2.052 59.965 58.100 -0.310 0.000 1.228 127 Y CB -0.647 37.588 38.460 -0.375 0.000 0.985 127 Y HN 0.242 nan 8.280 nan 0.000 0.542 128 Y N -0.468 119.701 120.300 -0.217 0.000 2.206 128 Y HA -0.234 4.324 4.550 0.013 0.000 0.292 128 Y C 2.720 178.350 175.900 -0.449 0.000 1.123 128 Y CA 1.330 59.213 58.100 -0.362 0.000 1.142 128 Y CB -0.366 37.900 38.460 -0.323 0.000 1.006 128 Y HN 0.059 nan 8.280 nan 0.000 0.518 129 Q N 0.383 119.978 119.800 -0.342 0.000 2.084 129 Q HA -0.209 4.138 4.340 0.012 0.000 0.202 129 Q C 1.579 177.344 176.000 -0.392 0.000 0.978 129 Q CA 1.605 57.155 55.803 -0.422 0.000 0.844 129 Q CB -0.067 28.387 28.738 -0.473 0.000 0.898 129 Q HN 0.453 nan 8.270 nan 0.000 0.426 130 N N 0.647 119.198 118.700 -0.249 0.000 2.289 130 N HA -0.154 4.593 4.740 0.012 0.000 0.184 130 N C 1.637 177.100 175.510 -0.078 0.000 1.016 130 N CA 0.663 53.638 53.050 -0.124 0.000 0.872 130 N CB -0.234 38.199 38.487 -0.090 0.000 0.973 130 N HN 0.273 nan 8.380 nan 0.000 0.433 131 L N -0.609 120.527 121.223 -0.145 0.000 2.023 131 L HA -0.099 4.248 4.340 0.012 0.000 0.205 131 L C 1.845 178.710 176.870 -0.009 0.000 1.073 131 L CA 1.251 56.009 54.840 -0.137 0.000 0.745 131 L CB -0.325 41.563 42.059 -0.284 0.000 0.900 131 L HN 0.118 nan 8.230 nan 0.000 0.435 132 Y N -0.807 119.506 120.300 0.022 0.000 2.224 132 Y HA -0.237 4.320 4.550 0.011 0.000 0.289 132 Y C 1.732 177.804 175.900 0.286 0.000 1.146 132 Y CA 1.302 59.492 58.100 0.150 0.000 1.182 132 Y CB -0.168 38.374 38.460 0.136 0.000 0.983 132 Y HN 0.358 nan 8.280 nan 0.000 0.524 133 H N -0.479 118.714 119.070 0.204 0.000 2.519 133 H HA 0.097 4.660 4.556 0.012 0.000 0.289 133 H C -0.131 175.251 175.328 0.090 0.000 1.040 133 H CA -0.392 55.728 56.048 0.121 0.000 1.165 133 H CB -0.221 29.592 29.762 0.086 0.000 1.462 133 H HN 0.247 nan 8.280 nan 0.000 0.555 134 N N 0.890 119.710 118.700 0.200 0.000 2.702 134 N HA -0.171 4.576 4.740 0.012 0.000 0.255 134 N C -1.064 174.507 175.510 0.102 0.000 0.983 134 N CA 0.440 53.564 53.050 0.123 0.000 0.768 134 N CB -1.171 37.387 38.487 0.118 0.000 0.918 134 N HN 0.135 nan 8.380 nan 0.000 0.540 135 V N 0.235 120.204 119.914 0.091 0.000 2.432 135 V HA 0.249 4.376 4.120 0.012 0.000 0.275 135 V C 1.580 177.699 176.094 0.042 0.000 1.043 135 V CA -0.584 61.766 62.300 0.084 0.000 0.925 135 V CB 1.853 33.725 31.823 0.081 0.000 0.985 135 V HN 0.251 nan 8.190 nan 0.000 0.466 136 R N 2.556 123.096 120.500 0.066 0.000 2.066 136 R HA 0.127 4.474 4.340 0.012 0.000 0.224 136 R C -0.164 176.003 176.300 -0.221 0.000 1.122 136 R CA 1.089 57.151 56.100 -0.062 0.000 0.974 136 R CB -0.000 30.309 30.300 0.016 0.000 0.871 136 R HN 0.614 nan 8.270 nan 0.000 0.435 137 Y N -0.540 119.775 120.300 0.025 0.000 2.567 137 Y HA 0.280 4.837 4.550 0.012 0.000 0.333 137 Y C 1.478 177.391 175.900 0.022 0.000 1.106 137 Y CA -0.631 57.484 58.100 0.025 0.000 1.157 137 Y CB 1.133 39.606 38.460 0.022 0.000 1.277 137 Y HN -0.256 nan 8.280 nan 0.000 0.490 138 L N 0.486 121.814 121.223 0.176 0.000 2.416 138 L HA 0.061 4.408 4.340 0.012 0.000 0.216 138 L C 0.444 177.368 176.870 0.090 0.000 1.098 138 L CA 0.239 55.135 54.840 0.094 0.000 0.840 138 L CB -0.160 41.939 42.059 0.066 0.000 0.981 138 L HN 0.701 nan 8.230 nan 0.000 0.462 139 D N -0.816 119.656 120.400 0.120 0.000 2.539 139 D HA 0.046 4.693 4.640 0.012 0.000 0.276 139 D C 0.613 176.944 176.300 0.051 0.000 1.206 139 D CA -0.491 53.552 54.000 0.072 0.000 1.081 139 D CB 1.400 42.239 40.800 0.064 0.000 1.142 139 D HN -0.218 nan 8.370 nan 0.000 0.595 140 K N -1.298 119.113 120.400 0.019 0.000 2.335 140 K HA 0.020 4.347 4.320 0.012 0.000 0.195 140 K C 1.090 177.667 176.600 -0.037 0.000 1.058 140 K CA -0.005 56.282 56.287 -0.000 0.000 0.988 140 K CB 0.379 32.881 32.500 0.004 0.000 0.880 140 K HN 0.240 nan 8.250 nan 0.000 0.513 141 E N 1.148 121.320 120.200 -0.047 0.000 2.511 141 E HA -0.053 4.304 4.350 0.012 0.000 0.196 141 E C -0.420 176.076 176.600 -0.172 0.000 1.066 141 E CA 0.157 56.510 56.400 -0.078 0.000 0.871 141 E CB -0.356 29.314 29.700 -0.050 0.000 0.863 141 E HN 0.270 nan 8.360 nan 0.000 0.520 142 N N 1.064 119.621 118.700 -0.239 0.000 2.727 142 N HA -0.209 4.538 4.740 0.012 0.000 0.251 142 N C 0.237 175.285 175.510 -0.768 0.000 1.040 142 N CA 0.434 53.080 53.050 -0.673 0.000 0.712 142 N CB -0.447 37.621 38.487 -0.698 0.000 0.912 142 N HN 0.316 nan 8.380 nan 0.000 0.545 143 R N -0.338 120.032 120.500 -0.217 0.000 2.513 143 R HA 0.262 4.609 4.340 0.012 0.000 0.245 143 R C 0.229 176.684 176.300 0.259 0.000 0.908 143 R CA 0.045 56.157 56.100 0.018 0.000 1.023 143 R CB 0.662 30.964 30.300 0.003 0.000 1.338 143 R HN 0.106 nan 8.270 nan 0.000 0.575 144 L N 2.793 124.220 121.223 0.339 0.000 2.360 144 L HA 0.345 4.692 4.340 0.012 0.000 0.265 144 L C -0.383 176.643 176.870 0.260 0.000 1.066 144 L CA -0.425 54.571 54.840 0.260 0.000 0.929 144 L CB 0.886 43.037 42.059 0.154 0.000 1.306 144 L HN -0.126 nan 8.230 nan 0.000 0.434 145 K N 1.304 121.750 120.400 0.077 0.000 2.489 145 K HA 0.024 4.352 4.320 0.012 0.000 0.278 145 K C 0.484 177.001 176.600 -0.139 0.000 1.000 145 K CA 0.140 56.225 56.287 -0.335 0.000 1.012 145 K CB 0.819 33.118 32.500 -0.334 0.000 0.903 145 K HN 0.344 nan 8.250 nan 0.000 0.485 146 S N 4.268 119.875 115.700 -0.155 0.000 2.439 146 S HA 0.224 4.701 4.470 0.012 0.000 0.282 146 S C 0.228 174.794 174.600 -0.056 0.000 1.170 146 S CA -1.042 57.166 58.200 0.013 0.000 1.054 146 S CB -0.143 63.075 63.200 0.030 0.000 0.956 146 S HN 0.473 nan 8.310 nan 0.000 0.490 147 I N 2.869 123.368 120.570 -0.117 0.000 2.696 147 I HA 0.392 4.569 4.170 0.012 0.000 0.284 147 I C -1.032 174.899 176.117 -0.310 0.000 1.129 147 I CA -0.705 60.421 61.300 -0.289 0.000 1.410 147 I CB 0.296 38.033 38.000 -0.440 0.000 1.399 147 I HN 0.329 nan 8.210 nan 0.000 0.579 148 L N 5.703 126.756 121.223 -0.283 0.000 2.334 148 L HA 0.535 4.882 4.340 0.012 0.000 0.275 148 L C -2.184 174.483 176.870 -0.337 0.000 1.036 148 L CA -1.858 52.815 54.840 -0.278 0.000 0.807 148 L CB 0.491 42.423 42.059 -0.211 0.000 1.231 148 L HN 0.485 nan 8.230 nan 0.000 0.438 149 P HA -0.097 nan 4.420 nan 0.000 0.258 149 P C 0.976 178.127 177.300 -0.248 0.000 1.172 149 P CA -0.020 62.860 63.100 -0.366 0.000 0.762 149 P CB 0.369 31.795 31.700 -0.456 0.000 0.764 150 C N 2.455 121.628 119.300 -0.212 0.000 2.401 150 C HA -0.175 4.292 4.460 0.012 0.000 0.276 150 C C 2.319 177.223 174.990 -0.142 0.000 1.233 150 C CA 1.860 60.775 59.018 -0.172 0.000 1.753 150 C CB -2.248 25.406 27.740 -0.142 0.000 2.029 150 C HN 0.521 nan 8.230 nan 0.000 0.478 151 T N 3.061 117.542 114.554 -0.121 0.000 2.674 151 T HA -0.066 4.291 4.350 0.012 0.000 0.265 151 T C 0.006 174.587 174.700 -0.198 0.000 1.039 151 T CA 2.561 64.581 62.100 -0.132 0.000 1.150 151 T CB -1.537 67.257 68.868 -0.123 0.000 0.864 151 T HN 0.587 nan 8.240 nan 0.000 0.427 152 P HA 0.005 nan 4.420 nan 0.000 0.217 152 P C 1.828 179.034 177.300 -0.157 0.000 1.151 152 P CA 0.745 63.717 63.100 -0.213 0.000 0.828 152 P CB -0.174 31.419 31.700 -0.177 0.000 0.788 153 L N 0.626 121.754 121.223 -0.158 0.000 2.012 153 L HA -0.096 4.251 4.340 0.012 0.000 0.210 153 L C 2.509 179.296 176.870 -0.138 0.000 1.073 153 L CA 2.225 56.976 54.840 -0.148 0.000 0.748 153 L CB -1.726 40.225 42.059 -0.179 0.000 0.891 153 L HN -0.075 nan 8.230 nan 0.000 0.431 154 A N 0.071 122.806 122.820 -0.141 0.000 1.883 154 A HA -0.235 4.092 4.320 0.012 0.000 0.217 154 A C 2.301 179.848 177.584 -0.061 0.000 1.186 154 A CA 2.368 54.335 52.037 -0.117 0.000 0.624 154 A CB -1.046 17.900 19.000 -0.090 0.000 0.822 154 A HN 0.561 nan 8.150 nan 0.000 0.444 155 I N -0.371 120.162 120.570 -0.063 0.000 2.194 155 I HA -0.257 3.920 4.170 0.012 0.000 0.246 155 I C 2.333 178.453 176.117 0.005 0.000 1.093 155 I CA 1.387 62.677 61.300 -0.017 0.000 1.355 155 I CB -0.455 37.508 38.000 -0.063 0.000 1.046 155 I HN 0.174 nan 8.210 nan 0.000 0.413 156 V N 0.610 120.505 119.914 -0.031 0.000 2.358 156 V HA -0.237 3.890 4.120 0.012 0.000 0.246 156 V C 2.484 178.500 176.094 -0.130 0.000 1.047 156 V CA 1.599 63.870 62.300 -0.048 0.000 1.035 156 V CB -0.653 31.140 31.823 -0.050 0.000 0.658 156 V HN 0.341 nan 8.190 nan 0.000 0.452 157 K N -0.225 120.130 120.400 -0.075 0.000 2.209 157 K HA -0.015 4.312 4.320 0.012 0.000 0.204 157 K C 1.960 178.622 176.600 0.104 0.000 1.048 157 K CA 1.259 57.554 56.287 0.013 0.000 0.940 157 K CB -0.367 32.163 32.500 0.049 0.000 0.729 157 K HN 0.452 nan 8.250 nan 0.000 0.451 158 I N 0.699 121.320 120.570 0.084 0.000 2.353 158 I HA -0.243 3.934 4.170 0.012 0.000 0.248 158 I C 2.098 178.325 176.117 0.184 0.000 1.119 158 I CA 0.766 62.153 61.300 0.145 0.000 1.417 158 I CB -0.135 37.933 38.000 0.113 0.000 1.078 158 I HN 0.047 nan 8.210 nan 0.000 0.421 159 L N 0.223 121.505 121.223 0.097 0.000 2.056 159 L HA -0.181 4.166 4.340 0.012 0.000 0.207 159 L C 2.437 179.341 176.870 0.057 0.000 1.078 159 L CA 1.388 56.305 54.840 0.127 0.000 0.749 159 L CB -0.546 41.637 42.059 0.208 0.000 0.901 159 L HN 0.227 nan 8.230 nan 0.000 0.433 160 E N -0.272 119.825 120.200 -0.171 0.000 2.077 160 E HA -0.248 4.109 4.350 0.012 0.000 0.193 160 E C 2.025 178.646 176.600 0.035 0.000 0.989 160 E CA 1.341 57.645 56.400 -0.160 0.000 0.800 160 E CB -0.178 29.381 29.700 -0.236 0.000 0.746 160 E HN 0.388 nan 8.360 nan 0.000 0.452 161 F N 1.487 121.418 119.950 -0.033 0.000 2.102 161 F HA -0.122 4.412 4.527 0.012 0.000 0.298 161 F C 1.783 177.587 175.800 0.007 0.000 1.105 161 F CA 1.165 59.152 58.000 -0.021 0.000 1.239 161 F CB -0.061 38.933 39.000 -0.010 0.000 0.991 161 F HN -0.111 nan 8.300 nan 0.000 0.474 162 L N 1.068 122.324 121.223 0.053 0.000 2.700 162 L HA -0.103 4.244 4.340 0.012 0.000 0.240 162 L C 0.740 177.579 176.870 -0.052 0.000 1.162 162 L CA 0.533 55.355 54.840 -0.030 0.000 0.874 162 L CB -0.650 41.493 42.059 0.141 0.000 1.001 162 L HN 0.175 nan 8.230 nan 0.000 0.447 163 K N -1.294 119.077 120.400 -0.049 0.000 3.274 163 K HA -0.255 4.072 4.320 0.012 0.000 0.300 163 K C 1.059 177.702 176.600 0.073 0.000 1.230 163 K CA 0.858 57.144 56.287 -0.002 0.000 0.884 163 K CB -2.029 30.434 32.500 -0.061 0.000 1.242 163 K HN 0.284 nan 8.250 nan 0.000 0.467 164 I N 0.039 120.690 120.570 0.134 0.000 2.676 164 I HA -0.113 4.064 4.170 0.012 0.000 0.259 164 I C 0.522 176.750 176.117 0.184 0.000 1.194 164 I CA 0.726 62.116 61.300 0.149 0.000 1.473 164 I CB 0.041 38.146 38.000 0.176 0.000 1.096 164 I HN 0.149 nan 8.210 nan 0.000 0.443 165 Y N 2.429 122.751 120.300 0.037 0.000 2.480 165 Y HA 0.182 4.739 4.550 0.011 0.000 0.341 165 Y C 0.724 176.644 175.900 0.034 0.000 1.031 165 Y CA -0.365 57.761 58.100 0.043 0.000 1.295 165 Y CB -0.348 38.140 38.460 0.048 0.000 1.162 165 Y HN 0.089 nan 8.280 nan 0.000 0.523 166 N N 4.838 123.577 118.700 0.065 0.000 2.549 166 N HA -0.072 4.675 4.740 0.012 0.000 0.267 166 N C 0.169 175.721 175.510 0.070 0.000 1.182 166 N CA -0.061 53.024 53.050 0.057 0.000 1.019 166 N CB 0.240 38.746 38.487 0.033 0.000 1.380 166 N HN 0.651 nan 8.380 nan 0.000 0.505 167 N N 0.918 119.671 118.700 0.088 0.000 2.651 167 N HA -0.106 4.641 4.740 0.012 0.000 0.193 167 N C 1.493 177.034 175.510 0.050 0.000 1.149 167 N CA 0.451 53.549 53.050 0.080 0.000 0.933 167 N CB -0.032 38.498 38.487 0.071 0.000 0.974 167 N HN 0.605 nan 8.380 nan 0.000 0.448 168 L N -3.531 117.716 121.223 0.039 0.000 2.592 168 L HA 0.299 4.646 4.340 0.012 0.000 0.227 168 L C -0.228 176.653 176.870 0.018 0.000 1.127 168 L CA 0.129 54.984 54.840 0.025 0.000 0.884 168 L CB 0.094 42.165 42.059 0.020 0.000 1.065 168 L HN -0.146 nan 8.230 nan 0.000 0.457 169 L N 0.843 122.080 121.223 0.023 0.000 2.334 169 L HA 0.661 5.008 4.340 0.012 0.000 0.273 169 L C -2.049 174.832 176.870 0.018 0.000 1.013 169 L CA -1.595 53.250 54.840 0.008 0.000 0.816 169 L CB 1.035 43.096 42.059 0.004 0.000 1.278 169 L HN -0.096 nan 8.230 nan 0.000 0.431 170 P HA 0.073 nan 4.420 nan 0.000 0.271 170 P C -0.255 177.065 177.300 0.034 0.000 1.233 170 P CA -0.367 62.744 63.100 0.018 0.000 0.789 170 P CB 0.619 32.320 31.700 0.003 0.000 0.951 171 E N 0.535 120.764 120.200 0.048 0.000 2.437 171 E HA 0.173 4.530 4.350 0.012 0.000 0.263 171 E C 1.016 177.651 176.600 0.059 0.000 1.030 171 E CA 0.871 57.311 56.400 0.067 0.000 0.934 171 E CB -0.408 29.332 29.700 0.067 0.000 0.943 171 E HN 0.709 nan 8.360 nan 0.000 0.444 172 G N 3.488 112.334 108.800 0.075 0.000 2.184 172 G HA2 -0.321 3.647 3.960 0.012 0.000 0.264 172 G HA3 -0.321 3.647 3.960 0.012 0.000 0.264 172 G C 0.557 175.489 174.900 0.054 0.000 0.975 172 G CA 0.612 45.752 45.100 0.068 0.000 0.642 172 G HN 0.645 nan 8.290 nan 0.000 0.536 173 N N -0.855 117.869 118.700 0.039 0.000 2.193 173 N HA 0.143 4.890 4.740 0.012 0.000 0.236 173 N C 1.649 177.172 175.510 0.021 0.000 1.347 173 N CA 0.323 53.394 53.050 0.035 0.000 0.812 173 N CB 0.120 38.607 38.487 -0.001 0.000 1.297 173 N HN 0.388 nan 8.380 nan 0.000 0.499 174 R N -0.278 120.212 120.500 -0.016 0.000 2.120 174 R HA 0.090 4.437 4.340 0.012 0.000 0.234 174 R C 0.860 177.055 176.300 -0.176 0.000 1.123 174 R CA 0.648 56.709 56.100 -0.066 0.000 0.975 174 R CB 0.015 30.298 30.300 -0.029 0.000 0.866 174 R HN 0.182 nan 8.270 nan 0.000 0.446 175 L N 1.194 122.263 121.223 -0.257 0.000 2.645 175 L HA 0.005 4.352 4.340 0.012 0.000 0.234 175 L C 1.281 178.114 176.870 -0.062 0.000 1.165 175 L CA 0.171 54.856 54.840 -0.259 0.000 0.944 175 L CB -0.785 41.069 42.059 -0.342 0.000 1.149 175 L HN 0.171 nan 8.230 nan 0.000 0.446 176 Y N 1.936 122.174 120.300 -0.103 0.000 1.844 176 Y HA -0.319 4.238 4.550 0.012 0.000 0.223 176 Y C 2.145 178.020 175.900 -0.042 0.000 1.102 176 Y CA 2.104 60.171 58.100 -0.055 0.000 1.022 176 Y CB -0.726 37.711 38.460 -0.038 0.000 0.874 176 Y HN 0.205 nan 8.280 nan 0.000 0.522 177 G N 1.539 110.153 108.800 -0.309 0.000 3.234 177 G HA2 0.067 4.034 3.960 0.012 0.000 0.221 177 G HA3 0.067 4.034 3.960 0.012 0.000 0.221 177 G C 0.272 175.064 174.900 -0.180 0.000 1.229 177 G CA -0.195 44.684 45.100 -0.370 0.000 0.909 177 G HN 0.172 nan 8.290 nan 0.000 0.510 178 K N 0.226 120.544 120.400 -0.137 0.000 2.168 178 K HA 0.555 4.882 4.320 0.012 0.000 0.239 178 K C -0.420 176.140 176.600 -0.068 0.000 0.999 178 K CA -0.523 55.720 56.287 -0.074 0.000 0.900 178 K CB 1.797 34.266 32.500 -0.052 0.000 1.111 178 K HN -0.011 nan 8.250 nan 0.000 0.452 179 K N 0.786 121.176 120.400 -0.017 0.000 2.507 179 K HA 0.408 4.735 4.320 0.012 0.000 0.251 179 K C -1.175 175.462 176.600 0.061 0.000 0.943 179 K CA -0.638 55.651 56.287 0.002 0.000 0.794 179 K CB 1.607 34.135 32.500 0.047 0.000 1.188 179 K HN 0.580 nan 8.250 nan 0.000 0.428 180 C N 2.400 121.732 119.300 0.052 0.000 2.667 180 C HA 0.674 5.141 4.460 0.012 0.000 0.323 180 C C -0.392 174.682 174.990 0.140 0.000 1.214 180 C CA -1.020 58.053 59.018 0.091 0.000 1.721 180 C CB 0.888 28.663 27.740 0.058 0.000 2.275 180 C HN 0.901 nan 8.230 nan 0.000 0.491 181 I N 1.373 122.025 120.570 0.137 0.000 2.533 181 I HA 0.629 4.807 4.170 0.012 0.000 0.290 181 I C -1.458 174.684 176.117 0.042 0.000 1.056 181 I CA -0.331 61.048 61.300 0.132 0.000 1.057 181 I CB 1.418 39.506 38.000 0.147 0.000 1.240 181 I HN 0.464 nan 8.210 nan 0.000 0.423 182 V N 8.367 128.278 119.914 -0.005 0.000 2.334 182 V HA 0.337 4.464 4.120 0.012 0.000 0.281 182 V C 0.251 176.306 176.094 -0.065 0.000 1.016 182 V CA -0.590 61.699 62.300 -0.020 0.000 0.832 182 V CB 1.387 33.188 31.823 -0.037 0.000 0.999 182 V HN 0.465 nan 8.190 nan 0.000 0.439 183 I N 5.194 125.704 120.570 -0.100 0.000 2.204 183 I HA 0.391 4.569 4.170 0.012 0.000 0.291 183 I C 0.271 176.270 176.117 -0.196 0.000 1.153 183 I CA 0.456 61.654 61.300 -0.170 0.000 1.546 183 I CB -1.222 36.648 38.000 -0.217 0.000 1.490 183 I HN 0.827 nan 8.210 nan 0.000 0.697 184 N N 3.627 122.250 118.700 -0.129 0.000 6.152 184 N HA -0.002 4.745 4.740 0.012 0.000 0.132 184 N C -0.874 174.618 175.510 -0.030 0.000 0.982 184 N CA -0.473 52.527 53.050 -0.084 0.000 1.136 184 N CB 0.844 39.318 38.487 -0.022 0.000 1.445 184 N HN 0.417 nan 8.380 nan 0.000 0.939 185 R N 2.018 122.495 120.500 -0.038 0.000 2.782 185 R HA 0.335 4.682 4.340 0.012 0.000 0.293 185 R C -0.531 175.772 176.300 0.005 0.000 1.333 185 R CA -0.264 55.824 56.100 -0.021 0.000 1.479 185 R CB -0.143 30.132 30.300 -0.042 0.000 1.306 185 R HN 0.642 nan 8.270 nan 0.000 0.654 186 S N -0.694 115.016 115.700 0.016 0.000 2.592 186 S HA 0.084 4.561 4.470 0.012 0.000 0.271 186 S C 0.952 175.542 174.600 -0.016 0.000 1.326 186 S CA -0.647 57.552 58.200 -0.001 0.000 1.024 186 S CB 1.852 65.057 63.200 0.009 0.000 0.921 186 S HN 0.364 nan 8.310 nan 0.000 0.527 187 E N 1.317 121.484 120.200 -0.054 0.000 2.268 187 E HA -0.023 4.334 4.350 0.012 0.000 0.195 187 E C 1.350 177.803 176.600 -0.246 0.000 0.995 187 E CA 1.076 57.406 56.400 -0.117 0.000 0.836 187 E CB -0.434 29.188 29.700 -0.130 0.000 0.763 187 E HN 0.804 nan 8.360 nan 0.000 0.491 188 I N -1.268 119.206 120.570 -0.160 0.000 2.193 188 I HA -0.153 4.024 4.170 0.012 0.000 0.240 188 I C 2.038 178.162 176.117 0.012 0.000 1.084 188 I CA 1.108 62.341 61.300 -0.112 0.000 1.365 188 I CB 0.071 38.016 38.000 -0.093 0.000 1.064 188 I HN 0.054 nan 8.210 nan 0.000 0.410 189 V N -0.723 119.181 119.914 -0.017 0.000 3.283 189 V HA 0.297 4.425 4.120 0.012 0.000 0.265 189 V C 1.669 177.694 176.094 -0.115 0.000 1.672 189 V CA 0.753 63.005 62.300 -0.079 0.000 1.020 189 V CB 0.466 32.173 31.823 -0.193 0.000 0.854 189 V HN 0.327 nan 8.190 nan 0.000 0.408 190 G N 0.381 109.176 108.800 -0.009 0.000 2.505 190 G HA2 -0.231 3.736 3.960 0.012 0.000 0.214 190 G HA3 -0.231 3.736 3.960 0.012 0.000 0.214 190 G C 1.431 176.332 174.900 0.002 0.000 1.237 190 G CA 1.164 46.279 45.100 0.023 0.000 0.802 190 G HN 0.437 nan 8.290 nan 0.000 0.549 191 R N 0.797 121.331 120.500 0.056 0.000 2.073 191 R HA -0.060 4.288 4.340 0.012 0.000 0.234 191 R C 0.061 176.491 176.300 0.215 0.000 1.134 191 R CA 1.646 57.848 56.100 0.170 0.000 0.952 191 R CB -0.799 29.655 30.300 0.256 0.000 0.850 191 R HN 0.293 nan 8.270 nan 0.000 0.433 192 P HA -0.198 nan 4.420 nan 0.000 0.215 192 P C 1.228 178.513 177.300 -0.024 0.000 1.157 192 P CA 1.076 64.176 63.100 0.000 0.000 0.874 192 P CB -0.096 31.616 31.700 0.021 0.000 0.790 193 L N -0.253 120.937 121.223 -0.055 0.000 1.989 193 L HA -0.162 4.185 4.340 0.012 0.000 0.211 193 L C 2.249 179.102 176.870 -0.027 0.000 1.071 193 L CA 2.372 57.163 54.840 -0.082 0.000 0.749 193 L CB -1.620 40.337 42.059 -0.171 0.000 0.890 193 L HN -0.101 nan 8.230 nan 0.000 0.431 194 A N -0.288 122.516 122.820 -0.027 0.000 1.892 194 A HA -0.226 4.101 4.320 0.012 0.000 0.218 194 A C 2.463 180.106 177.584 0.098 0.000 1.188 194 A CA 2.514 54.528 52.037 -0.039 0.000 0.631 194 A CB -1.407 17.436 19.000 -0.263 0.000 0.822 194 A HN 0.673 nan 8.150 nan 0.000 0.447 195 A N -0.940 121.961 122.820 0.135 0.000 1.898 195 A HA 0.017 4.344 4.320 0.012 0.000 0.216 195 A C 2.115 179.718 177.584 0.031 0.000 1.181 195 A CA 1.664 53.672 52.037 -0.049 0.000 0.620 195 A CB -0.608 18.236 19.000 -0.261 0.000 0.819 195 A HN 0.675 nan 8.150 nan 0.000 0.442 196 L N -0.907 120.334 121.223 0.029 0.000 2.079 196 L HA -0.131 4.216 4.340 0.012 0.000 0.210 196 L C 2.153 179.065 176.870 0.070 0.000 1.081 196 L CA 1.619 56.479 54.840 0.033 0.000 0.752 196 L CB -0.549 41.504 42.059 -0.010 0.000 0.896 196 L HN 0.280 nan 8.230 nan 0.000 0.433 197 L N -0.597 120.667 121.223 0.069 0.000 2.044 197 L HA -0.024 4.323 4.340 0.012 0.000 0.205 197 L C 2.652 179.566 176.870 0.073 0.000 1.075 197 L CA 1.873 56.761 54.840 0.080 0.000 0.747 197 L CB -1.440 40.657 42.059 0.063 0.000 0.903 197 L HN 0.306 nan 8.230 nan 0.000 0.435 198 A N -0.490 122.388 122.820 0.096 0.000 1.908 198 A HA -0.236 4.091 4.320 0.012 0.000 0.218 198 A C 2.030 179.684 177.584 0.117 0.000 1.181 198 A CA 1.944 54.053 52.037 0.121 0.000 0.627 198 A CB -0.682 18.443 19.000 0.208 0.000 0.818 198 A HN 0.515 nan 8.150 nan 0.000 0.445 199 N N -0.095 118.680 118.700 0.125 0.000 2.573 199 N HA -0.083 4.664 4.740 0.012 0.000 0.187 199 N C 0.717 176.283 175.510 0.094 0.000 1.107 199 N CA 0.884 54.006 53.050 0.120 0.000 0.918 199 N CB -0.136 38.430 38.487 0.132 0.000 0.966 199 N HN 0.487 nan 8.380 nan 0.000 0.448 200 D N -0.960 119.486 120.400 0.077 0.000 2.360 200 D HA 0.117 4.764 4.640 0.012 0.000 0.210 200 D C 1.245 177.561 176.300 0.027 0.000 1.047 200 D CA 0.452 54.481 54.000 0.049 0.000 0.854 200 D CB 0.844 41.666 40.800 0.037 0.000 0.936 200 D HN 0.341 nan 8.370 nan 0.000 0.514 201 G N 0.823 109.655 108.800 0.053 0.000 2.906 201 G HA2 -0.107 3.860 3.960 0.012 0.000 0.196 201 G HA3 -0.107 3.860 3.960 0.012 0.000 0.196 201 G C 0.351 175.262 174.900 0.017 0.000 2.215 201 G CA 0.060 45.208 45.100 0.079 0.000 1.518 201 G HN 0.483 nan 8.290 nan 0.000 0.495 202 A N 1.116 123.916 122.820 -0.035 0.000 2.624 202 A HA 0.437 4.764 4.320 0.012 0.000 0.231 202 A C 0.770 178.324 177.584 -0.049 0.000 1.034 202 A CA 1.782 53.781 52.037 -0.063 0.000 0.754 202 A CB -0.240 18.726 19.000 -0.056 0.000 0.953 202 A HN 1.144 nan 8.150 nan 0.000 0.509 203 T N 2.470 116.964 114.554 -0.099 0.000 2.794 203 T HA 0.431 4.788 4.350 0.012 0.000 0.296 203 T C -0.029 174.560 174.700 -0.185 0.000 0.949 203 T CA -0.147 61.869 62.100 -0.139 0.000 1.101 203 T CB 0.513 69.251 68.868 -0.217 0.000 0.905 203 T HN 0.467 nan 8.240 nan 0.000 0.516 204 V N 4.700 124.532 119.914 -0.135 0.000 2.384 204 V HA 0.299 4.426 4.120 0.012 0.000 0.287 204 V C -0.801 175.174 176.094 -0.199 0.000 1.020 204 V CA -0.951 61.270 62.300 -0.130 0.000 0.850 204 V CB 0.828 32.625 31.823 -0.044 0.000 0.987 204 V HN 0.837 nan 8.190 nan 0.000 0.436 205 Y N 2.848 123.113 120.300 -0.058 0.000 2.595 205 Y HA 0.315 4.872 4.550 0.012 0.000 0.347 205 Y C 1.038 176.839 175.900 -0.164 0.000 1.025 205 Y CA 0.082 58.136 58.100 -0.077 0.000 1.295 205 Y CB 1.305 39.743 38.460 -0.036 0.000 1.147 205 Y HN 0.622 nan 8.280 nan 0.000 0.515 206 S N 3.143 118.743 115.700 -0.168 0.000 2.523 206 S HA 0.505 4.983 4.470 0.012 0.000 0.275 206 S C -0.440 174.062 174.600 -0.165 0.000 1.281 206 S CA -0.617 57.400 58.200 -0.304 0.000 1.050 206 S CB 0.232 62.993 63.200 -0.732 0.000 0.937 206 S HN 0.359 nan 8.310 nan 0.000 0.492 207 V N 5.596 125.415 119.914 -0.158 0.000 2.547 207 V HA 0.566 4.693 4.120 0.012 0.000 0.299 207 V C 0.038 176.010 176.094 -0.205 0.000 1.040 207 V CA -0.758 61.428 62.300 -0.189 0.000 0.913 207 V CB 1.794 33.493 31.823 -0.205 0.000 0.992 207 V HN 0.921 nan 8.190 nan 0.000 0.449 208 D N 1.618 121.879 120.400 -0.232 0.000 2.581 208 D HA 0.290 4.937 4.640 0.012 0.000 0.232 208 D C 0.889 177.061 176.300 -0.213 0.000 1.143 208 D CA -0.313 53.587 54.000 -0.168 0.000 0.881 208 D CB 2.881 43.637 40.800 -0.074 0.000 1.500 208 D HN 0.365 nan 8.370 nan 0.000 0.458 209 V N 1.424 121.272 119.914 -0.110 0.000 2.392 209 V HA -0.161 3.966 4.120 0.012 0.000 0.249 209 V C 1.591 177.778 176.094 0.153 0.000 1.059 209 V CA 2.073 64.370 62.300 -0.005 0.000 1.051 209 V CB -0.662 31.174 31.823 0.020 0.000 0.658 209 V HN 0.667 nan 8.190 nan 0.000 0.455 210 N N 2.094 120.853 118.700 0.099 0.000 2.349 210 N HA -0.021 4.726 4.740 0.012 0.000 0.180 210 N C 0.552 176.169 175.510 0.180 0.000 1.024 210 N CA 1.058 54.194 53.050 0.143 0.000 0.869 210 N CB 0.197 38.731 38.487 0.079 0.000 1.022 210 N HN 0.849 nan 8.380 nan 0.000 0.433 211 N N -0.664 118.100 118.700 0.106 0.000 2.697 211 N HA 0.380 5.127 4.740 0.012 0.000 0.272 211 N C -1.284 174.250 175.510 0.040 0.000 1.381 211 N CA -0.760 52.357 53.050 0.111 0.000 0.797 211 N CB 1.124 39.662 38.487 0.084 0.000 1.523 211 N HN -0.173 nan 8.380 nan 0.000 0.518 212 I N -0.504 120.104 120.570 0.064 0.000 2.750 212 I HA 0.485 4.662 4.170 0.012 0.000 0.308 212 I C -0.193 175.964 176.117 0.067 0.000 1.016 212 I CA -0.456 60.864 61.300 0.034 0.000 1.098 212 I CB 1.402 39.440 38.000 0.063 0.000 1.279 212 I HN 0.674 nan 8.210 nan 0.000 0.454 213 Q N 1.749 121.590 119.800 0.068 0.000 2.590 213 Q HA 0.422 4.769 4.340 0.012 0.000 0.295 213 Q C -1.271 174.812 176.000 0.139 0.000 0.973 213 Q CA -0.981 54.899 55.803 0.129 0.000 0.768 213 Q CB 3.415 32.280 28.738 0.212 0.000 1.479 213 Q HN 0.444 nan 8.270 nan 0.000 0.419 214 K N 1.639 122.169 120.400 0.217 0.000 2.616 214 K HA 0.381 4.708 4.320 0.012 0.000 0.241 214 K C -1.569 175.237 176.600 0.344 0.000 0.961 214 K CA -0.346 56.038 56.287 0.161 0.000 0.942 214 K CB 0.626 33.167 32.500 0.069 0.000 1.153 214 K HN 0.279 nan 8.250 nan 0.000 0.452 215 F N 2.475 122.421 119.950 -0.006 0.000 2.427 215 F HA 0.298 4.832 4.527 0.012 0.000 0.352 215 F C 1.082 176.904 175.800 0.036 0.000 1.100 215 F CA -0.360 57.676 58.000 0.059 0.000 1.191 215 F CB 1.280 40.329 39.000 0.082 0.000 1.128 215 F HN 0.533 nan 8.300 nan 0.000 0.533 216 T N 0.225 114.920 114.554 0.235 0.000 2.804 216 T HA 0.593 4.950 4.350 0.012 0.000 0.290 216 T C -0.304 174.497 174.700 0.168 0.000 1.099 216 T CA -1.262 60.933 62.100 0.158 0.000 1.011 216 T CB 1.505 70.451 68.868 0.130 0.000 1.291 216 T HN 0.389 nan 8.240 nan 0.000 0.523 217 R N 0.264 120.839 120.500 0.124 0.000 2.756 217 R HA 0.465 4.812 4.340 0.012 0.000 0.264 217 R C 0.922 177.284 176.300 0.103 0.000 1.026 217 R CA 0.683 56.851 56.100 0.113 0.000 1.121 217 R CB -0.459 29.893 30.300 0.087 0.000 0.999 217 R HN 1.011 nan 8.270 nan 0.000 0.449 218 G N 2.648 111.500 108.800 0.086 0.000 2.340 218 G HA2 0.009 3.976 3.960 0.012 0.000 0.245 218 G HA3 0.009 3.976 3.960 0.012 0.000 0.245 218 G C -0.451 174.445 174.900 -0.005 0.000 1.294 218 G CA -0.330 44.800 45.100 0.050 0.000 0.896 218 G HN 0.626 nan 8.290 nan 0.000 0.522 219 E N 0.535 120.700 120.200 -0.058 0.000 2.598 219 E HA 0.238 4.595 4.350 0.012 0.000 0.233 219 E C 0.052 176.592 176.600 -0.101 0.000 1.173 219 E CA -0.068 56.237 56.400 -0.158 0.000 1.473 219 E CB 0.699 30.130 29.700 -0.449 0.000 1.398 219 E HN 0.350 nan 8.360 nan 0.000 0.431 220 S N 0.107 115.773 115.700 -0.055 0.000 2.550 220 S HA 0.360 4.837 4.470 0.012 0.000 0.270 220 S C 0.039 174.617 174.600 -0.036 0.000 1.145 220 S CA -0.590 57.582 58.200 -0.047 0.000 0.852 220 S CB 0.822 63.995 63.200 -0.045 0.000 1.119 220 S HN 0.089 nan 8.310 nan 0.000 0.465 221 L N 2.487 123.689 121.223 -0.035 0.000 2.556 221 L HA 0.387 4.734 4.340 0.012 0.000 0.226 221 L C 1.826 178.678 176.870 -0.031 0.000 1.089 221 L CA 0.647 55.471 54.840 -0.027 0.000 0.864 221 L CB -1.005 41.040 42.059 -0.024 0.000 1.067 221 L HN 0.597 nan 8.230 nan 0.000 0.477 222 K N 0.008 120.384 120.400 -0.040 0.000 2.296 222 K HA 0.168 4.495 4.320 0.012 0.000 0.200 222 K C 0.226 176.784 176.600 -0.070 0.000 1.048 222 K CA 0.606 56.864 56.287 -0.048 0.000 0.966 222 K CB 0.401 32.872 32.500 -0.049 0.000 0.754 222 K HN 0.027 nan 8.250 nan 0.000 0.466 223 L N 0.336 121.512 121.223 -0.077 0.000 2.565 223 L HA 0.251 4.599 4.340 0.012 0.000 0.261 223 L C -1.386 175.442 176.870 -0.070 0.000 0.932 223 L CA -0.702 54.071 54.840 -0.113 0.000 0.878 223 L CB 1.812 43.760 42.059 -0.185 0.000 1.333 223 L HN -0.123 nan 8.230 nan 0.000 0.409 224 N N 4.428 123.105 118.700 -0.038 0.000 3.245 224 N HA 0.137 4.884 4.740 0.012 0.000 0.296 224 N C -0.874 174.673 175.510 0.062 0.000 1.254 224 N CA 0.138 53.200 53.050 0.020 0.000 1.190 224 N CB 0.096 38.611 38.487 0.047 0.000 1.460 224 N HN 0.462 nan 8.380 nan 0.000 0.538 225 K N 1.517 121.933 120.400 0.026 0.000 2.378 225 K HA 0.147 4.474 4.320 0.012 0.000 0.252 225 K C -0.283 176.302 176.600 -0.025 0.000 0.931 225 K CA -0.715 55.608 56.287 0.060 0.000 0.794 225 K CB 0.788 33.270 32.500 -0.031 0.000 1.181 225 K HN 0.439 nan 8.250 nan 0.000 0.425 226 H N 2.710 121.794 119.070 0.023 0.000 3.152 226 H HA -0.115 4.448 4.556 0.011 0.000 0.319 226 H C -0.861 174.411 175.328 -0.095 0.000 0.994 226 H CA 0.525 56.565 56.048 -0.013 0.000 1.370 226 H CB 0.158 29.908 29.762 -0.020 0.000 1.322 226 H HN 0.573 nan 8.280 nan 0.000 0.590 227 H N 3.567 122.528 119.070 -0.181 0.000 2.690 227 H HA 0.236 4.799 4.556 0.013 0.000 0.314 227 H C -0.801 174.378 175.328 -0.248 0.000 1.069 227 H CA -0.682 55.224 56.048 -0.236 0.000 1.436 227 H CB 0.769 30.467 29.762 -0.106 0.000 1.462 227 H HN 0.380 nan 8.280 nan 0.000 0.511 228 V N 6.817 126.223 119.914 -0.847 0.000 2.334 228 V HA 0.067 4.194 4.120 0.012 0.000 0.267 228 V C 0.462 176.252 176.094 -0.507 0.000 1.040 228 V CA -0.323 61.597 62.300 -0.633 0.000 0.866 228 V CB 0.883 32.329 31.823 -0.629 0.000 1.019 228 V HN 0.751 nan 8.190 nan 0.000 0.468 229 E N 3.328 123.420 120.200 -0.180 0.000 2.266 229 E HA 0.326 4.683 4.350 0.012 0.000 0.277 229 E C -0.869 175.759 176.600 0.047 0.000 1.018 229 E CA -0.549 55.825 56.400 -0.044 0.000 0.840 229 E CB 1.447 31.200 29.700 0.088 0.000 1.082 229 E HN 0.795 nan 8.360 nan 0.000 0.395 230 D N 2.648 123.072 120.400 0.040 0.000 2.326 230 D HA 0.524 5.171 4.640 0.012 0.000 0.251 230 D C -0.944 175.404 176.300 0.079 0.000 1.023 230 D CA -0.360 53.680 54.000 0.066 0.000 0.966 230 D CB 0.850 41.673 40.800 0.039 0.000 1.156 230 D HN 0.300 nan 8.370 nan 0.000 0.494 231 L N 0.565 121.839 121.223 0.085 0.000 2.491 231 L HA 0.562 4.909 4.340 0.012 0.000 0.254 231 L C 0.655 177.570 176.870 0.074 0.000 1.048 231 L CA -1.395 53.496 54.840 0.085 0.000 0.855 231 L CB 1.816 43.941 42.059 0.111 0.000 1.466 231 L HN 0.542 nan 8.230 nan 0.000 0.409 232 G N 0.355 109.195 108.800 0.066 0.000 2.670 232 G HA2 0.061 4.028 3.960 0.012 0.000 0.233 232 G HA3 0.061 4.028 3.960 0.012 0.000 0.233 232 G C -0.086 174.859 174.900 0.074 0.000 1.251 232 G CA -0.029 45.106 45.100 0.059 0.000 0.849 232 G HN 0.692 nan 8.290 nan 0.000 0.588 233 E N -0.624 119.615 120.200 0.065 0.000 2.467 233 E HA -0.054 4.304 4.350 0.012 0.000 0.264 233 E C 0.089 176.765 176.600 0.126 0.000 1.020 233 E CA -0.030 56.420 56.400 0.083 0.000 0.945 233 E CB 0.108 29.838 29.700 0.050 0.000 0.942 233 E HN 0.414 nan 8.360 nan 0.000 0.449 234 Y N 3.252 123.559 120.300 0.013 0.000 2.754 234 Y HA 0.064 4.619 4.550 0.007 0.000 0.349 234 Y C -0.628 175.278 175.900 0.009 0.000 1.179 234 Y CA -0.113 57.994 58.100 0.011 0.000 1.538 234 Y CB 0.157 38.627 38.460 0.016 0.000 1.200 234 Y HN 0.235 nan 8.280 nan 0.000 0.522 235 S N 5.165 120.810 115.700 -0.091 0.000 2.473 235 S HA 0.083 4.560 4.470 0.012 0.000 0.307 235 S C 0.741 175.210 174.600 -0.219 0.000 1.094 235 S CA -0.878 57.177 58.200 -0.243 0.000 1.070 235 S CB 1.595 64.741 63.200 -0.090 0.000 1.019 235 S HN 0.915 nan 8.310 nan 0.000 0.480 236 E N 2.887 122.905 120.200 -0.303 0.000 2.086 236 E HA -0.252 4.105 4.350 0.012 0.000 0.205 236 E C 1.345 177.942 176.600 -0.005 0.000 1.027 236 E CA 2.583 58.934 56.400 -0.081 0.000 0.830 236 E CB -0.067 29.607 29.700 -0.045 0.000 0.751 236 E HN 0.773 nan 8.360 nan 0.000 0.456 237 D N 0.086 120.467 120.400 -0.032 0.000 2.218 237 D HA -0.190 4.457 4.640 0.012 0.000 0.204 237 D C 2.208 178.464 176.300 -0.073 0.000 0.976 237 D CA 0.737 54.714 54.000 -0.038 0.000 0.853 237 D CB -0.709 40.078 40.800 -0.023 0.000 0.939 237 D HN 0.381 nan 8.370 nan 0.000 0.481 238 L N -0.220 120.979 121.223 -0.040 0.000 2.017 238 L HA -0.114 4.233 4.340 0.012 0.000 0.208 238 L C 2.413 179.231 176.870 -0.086 0.000 1.073 238 L CA 0.893 55.713 54.840 -0.033 0.000 0.745 238 L CB -0.273 41.807 42.059 0.034 0.000 0.894 238 L HN 0.097 nan 8.230 nan 0.000 0.432 239 L N 0.542 121.749 121.223 -0.027 0.000 2.089 239 L HA -0.311 4.036 4.340 0.012 0.000 0.213 239 L C 2.426 179.058 176.870 -0.397 0.000 1.079 239 L CA 2.038 56.814 54.840 -0.106 0.000 0.758 239 L CB -0.827 41.286 42.059 0.090 0.000 0.891 239 L HN 0.421 nan 8.230 nan 0.000 0.433 240 K N 0.175 120.244 120.400 -0.552 0.000 1.973 240 K HA -0.201 4.126 4.320 0.012 0.000 0.212 240 K C 2.115 178.509 176.600 -0.344 0.000 1.047 240 K CA 1.822 57.684 56.287 -0.709 0.000 0.937 240 K CB -0.041 32.209 32.500 -0.417 0.000 0.721 240 K HN 0.305 nan 8.250 nan 0.000 0.440 241 K N 0.586 120.851 120.400 -0.225 0.000 2.089 241 K HA -0.210 4.117 4.320 0.012 0.000 0.210 241 K C 2.347 178.786 176.600 -0.269 0.000 1.048 241 K CA 1.868 58.052 56.287 -0.172 0.000 0.926 241 K CB -1.282 31.148 32.500 -0.115 0.000 0.714 241 K HN 0.320 nan 8.250 nan 0.000 0.448 242 C N 1.347 120.386 119.300 -0.435 0.000 2.436 242 C HA -0.073 4.394 4.460 0.012 0.000 0.277 242 C C 3.227 177.841 174.990 -0.627 0.000 1.241 242 C CA 1.131 59.580 59.018 -0.948 0.000 1.721 242 C CB -1.103 26.044 27.740 -0.988 0.000 2.043 242 C HN 0.654 nan 8.230 nan 0.000 0.472 243 S N 0.620 116.132 115.700 -0.315 0.000 2.365 243 S HA -0.154 4.323 4.470 0.012 0.000 0.225 243 S C 1.753 176.363 174.600 0.017 0.000 1.039 243 S CA 1.658 59.830 58.200 -0.047 0.000 1.033 243 S CB -0.430 62.819 63.200 0.081 0.000 0.887 243 S HN 0.582 nan 8.310 nan 0.000 0.447 244 L N 0.988 122.192 121.223 -0.031 0.000 1.989 244 L HA -0.159 4.188 4.340 0.012 0.000 0.211 244 L C 2.570 179.461 176.870 0.035 0.000 1.071 244 L CA 1.993 56.847 54.840 0.022 0.000 0.749 244 L CB -0.898 41.160 42.059 -0.001 0.000 0.890 244 L HN 0.355 nan 8.230 nan 0.000 0.431 245 D N 0.492 120.899 120.400 0.012 0.000 2.084 245 D HA -0.126 4.521 4.640 0.012 0.000 0.194 245 D C 1.021 177.403 176.300 0.136 0.000 0.990 245 D CA 1.067 55.115 54.000 0.081 0.000 0.826 245 D CB -0.073 40.804 40.800 0.129 0.000 0.971 245 D HN 0.301 nan 8.370 nan 0.000 0.453 246 S N 0.598 116.411 115.700 0.189 0.000 2.443 246 S HA 0.102 4.579 4.470 0.012 0.000 0.284 246 S C 0.208 174.887 174.600 0.132 0.000 1.206 246 S CA -0.204 58.120 58.200 0.208 0.000 1.074 246 S CB 0.912 64.304 63.200 0.320 0.000 0.963 246 S HN 0.273 nan 8.310 nan 0.000 0.501 247 D N 1.600 122.060 120.400 0.101 0.000 2.324 247 D HA 0.086 4.733 4.640 0.012 0.000 0.235 247 D C -0.126 176.224 176.300 0.083 0.000 1.095 247 D CA -0.212 53.837 54.000 0.081 0.000 0.871 247 D CB -0.154 40.682 40.800 0.060 0.000 0.906 247 D HN 0.353 nan 8.370 nan 0.000 0.522 248 V N 0.681 120.653 119.914 0.097 0.000 2.488 248 V HA 0.313 4.440 4.120 0.012 0.000 0.293 248 V C -0.842 175.319 176.094 0.111 0.000 1.027 248 V CA -1.139 61.222 62.300 0.101 0.000 0.862 248 V CB 2.172 34.053 31.823 0.098 0.000 1.008 248 V HN 0.033 nan 8.190 nan 0.000 0.428 249 V N 6.837 126.821 119.914 0.117 0.000 2.407 249 V HA 0.607 4.735 4.120 0.012 0.000 0.291 249 V C -0.644 175.541 176.094 0.152 0.000 1.018 249 V CA -0.347 62.015 62.300 0.104 0.000 0.842 249 V CB 1.324 33.186 31.823 0.066 0.000 0.996 249 V HN 0.655 nan 8.190 nan 0.000 0.426 250 I N 5.490 126.124 120.570 0.107 0.000 2.437 250 I HA 0.551 4.728 4.170 0.012 0.000 0.298 250 I C 0.279 176.412 176.117 0.026 0.000 0.984 250 I CA -0.074 61.319 61.300 0.155 0.000 1.214 250 I CB 1.440 39.552 38.000 0.186 0.000 1.365 250 I HN 0.693 nan 8.210 nan 0.000 0.469 251 T N 2.726 117.233 114.554 -0.079 0.000 2.912 251 T HA 0.753 5.110 4.350 0.012 0.000 0.299 251 T C -0.129 174.131 174.700 -0.732 0.000 1.052 251 T CA -0.413 61.446 62.100 -0.401 0.000 0.996 251 T CB 1.549 69.961 68.868 -0.760 0.000 1.070 251 T HN 0.906 nan 8.240 nan 0.000 0.465 252 G N 2.848 111.080 108.800 -0.947 0.000 5.414 252 G HA2 0.388 4.355 3.960 0.012 0.000 0.202 252 G HA3 0.388 4.355 3.960 0.012 0.000 0.202 252 G C -0.408 174.034 174.900 -0.763 0.000 0.727 252 G CA -0.097 44.063 45.100 -1.566 0.000 0.670 252 G HN 0.858 nan 8.290 nan 0.000 0.442 253 V N 2.308 121.884 119.914 -0.563 0.000 2.488 253 V HA 0.425 4.552 4.120 0.012 0.000 0.277 253 V C -0.832 175.083 176.094 -0.298 0.000 1.046 253 V CA -1.928 60.111 62.300 -0.435 0.000 0.986 253 V CB 1.615 33.043 31.823 -0.659 0.000 0.989 253 V HN 0.193 nan 8.190 nan 0.000 0.475 254 P HA -0.070 nan 4.420 nan 0.000 0.234 254 P C 0.595 177.855 177.300 -0.067 0.000 1.162 254 P CA 0.502 63.533 63.100 -0.115 0.000 0.759 254 P CB 0.088 31.743 31.700 -0.075 0.000 0.813 255 S N 0.664 116.329 115.700 -0.059 0.000 2.505 255 S HA 0.049 4.526 4.470 0.012 0.000 0.276 255 S C 1.208 175.830 174.600 0.038 0.000 1.274 255 S CA -0.401 57.807 58.200 0.014 0.000 1.053 255 S CB 0.273 63.519 63.200 0.075 0.000 0.919 255 S HN -0.010 nan 8.310 nan 0.000 0.490 256 E N 2.749 122.968 120.200 0.031 0.000 2.482 256 E HA -0.036 4.321 4.350 0.012 0.000 0.196 256 E C 0.426 177.054 176.600 0.047 0.000 1.047 256 E CA 0.339 56.758 56.400 0.031 0.000 0.869 256 E CB 0.002 29.713 29.700 0.018 0.000 0.836 256 E HN 0.825 nan 8.360 nan 0.000 0.520 257 N N -0.859 117.881 118.700 0.067 0.000 2.299 257 N HA -0.069 4.678 4.740 0.012 0.000 0.246 257 N C -0.370 175.190 175.510 0.083 0.000 1.254 257 N CA -0.382 52.703 53.050 0.059 0.000 0.879 257 N CB -0.433 38.078 38.487 0.040 0.000 1.214 257 N HN -0.014 nan 8.380 nan 0.000 0.510 258 Y N 2.952 123.251 120.300 -0.002 0.000 2.316 258 Y HA 0.373 4.927 4.550 0.006 0.000 0.331 258 Y C -0.518 175.394 175.900 0.020 0.000 1.083 258 Y CA -0.499 57.605 58.100 0.007 0.000 1.206 258 Y CB 0.735 39.187 38.460 -0.013 0.000 1.195 258 Y HN -0.043 nan 8.280 nan 0.000 0.497 259 K N 6.362 126.372 120.400 -0.649 0.000 2.376 259 K HA 0.334 4.661 4.320 0.012 0.000 0.257 259 K C -1.707 174.544 176.600 -0.581 0.000 0.939 259 K CA -0.663 55.374 56.287 -0.417 0.000 0.809 259 K CB 1.024 33.387 32.500 -0.228 0.000 1.121 259 K HN 0.512 nan 8.250 nan 0.000 0.425 260 F N 4.219 123.958 119.950 -0.351 0.000 2.375 260 F HA 0.385 4.918 4.527 0.009 0.000 0.362 260 F C -2.103 173.628 175.800 -0.115 0.000 1.129 260 F CA -2.519 55.400 58.000 -0.135 0.000 1.154 260 F CB 0.800 39.879 39.000 0.131 0.000 1.205 260 F HN 0.460 nan 8.300 nan 0.000 0.513 261 P HA -0.053 nan 4.420 nan 0.000 0.255 261 P C 0.657 177.501 177.300 -0.759 0.000 1.173 261 P CA 0.674 63.266 63.100 -0.847 0.000 0.780 261 P CB 0.444 31.316 31.700 -1.380 0.000 0.758 262 T N 1.639 115.990 114.554 -0.338 0.000 2.897 262 T HA -0.169 4.188 4.350 0.012 0.000 0.271 262 T C 1.327 175.923 174.700 -0.172 0.000 1.084 262 T CA 1.253 63.262 62.100 -0.151 0.000 1.123 262 T CB -0.332 68.480 68.868 -0.093 0.000 0.865 262 T HN 0.419 nan 8.240 nan 0.000 0.496 263 E N 0.470 120.483 120.200 -0.311 0.000 2.267 263 E HA -0.061 4.296 4.350 0.012 0.000 0.197 263 E C 1.551 178.136 176.600 -0.026 0.000 0.998 263 E CA 1.012 57.293 56.400 -0.199 0.000 0.830 263 E CB -0.440 29.101 29.700 -0.265 0.000 0.751 263 E HN 0.745 nan 8.360 nan 0.000 0.491 264 Y N 0.913 121.115 120.300 -0.163 0.000 2.130 264 Y HA -0.052 4.503 4.550 0.009 0.000 0.287 264 Y C 1.418 177.360 175.900 0.071 0.000 1.124 264 Y CA -0.355 57.687 58.100 -0.096 0.000 1.118 264 Y CB -0.240 38.035 38.460 -0.309 0.000 0.994 264 Y HN -0.031 nan 8.280 nan 0.000 0.497 265 I N 1.578 122.362 120.570 0.357 0.000 3.058 265 I HA -0.045 4.132 4.170 0.012 0.000 0.299 265 I C -0.183 176.014 176.117 0.135 0.000 1.238 265 I CA 0.117 61.574 61.300 0.262 0.000 1.423 265 I CB 0.214 38.333 38.000 0.198 0.000 1.330 265 I HN 0.063 nan 8.210 nan 0.000 0.589 266 K N 2.757 123.219 120.400 0.104 0.000 2.166 266 K HA 0.348 4.676 4.320 0.012 0.000 0.245 266 K C -0.561 176.066 176.600 0.044 0.000 0.967 266 K CA -0.689 55.639 56.287 0.067 0.000 0.863 266 K CB 0.920 33.459 32.500 0.065 0.000 1.107 266 K HN 0.516 nan 8.250 nan 0.000 0.436 267 E N 0.347 120.566 120.200 0.032 0.000 2.529 267 E HA 0.174 4.531 4.350 0.012 0.000 0.259 267 E C 0.801 177.416 176.600 0.025 0.000 0.966 267 E CA 1.917 58.331 56.400 0.023 0.000 0.937 267 E CB 0.097 29.808 29.700 0.019 0.000 0.923 267 E HN 0.704 nan 8.360 nan 0.000 0.468 268 G N 2.025 110.837 108.800 0.020 0.000 2.179 268 G HA2 -0.296 3.671 3.960 0.012 0.000 0.260 268 G HA3 -0.296 3.671 3.960 0.012 0.000 0.260 268 G C 0.446 175.364 174.900 0.030 0.000 0.977 268 G CA 0.100 45.215 45.100 0.025 0.000 0.641 268 G HN 0.845 nan 8.290 nan 0.000 0.533 269 A N 0.103 122.940 122.820 0.030 0.000 2.450 269 A HA 0.617 4.944 4.320 0.012 0.000 0.255 269 A C 0.703 178.302 177.584 0.024 0.000 1.096 269 A CA 0.350 52.410 52.037 0.038 0.000 0.778 269 A CB 0.786 19.817 19.000 0.052 0.000 1.031 269 A HN 1.136 nan 8.150 nan 0.000 0.494 270 V N 2.440 122.384 119.914 0.050 0.000 2.530 270 V HA 0.217 4.344 4.120 0.012 0.000 0.282 270 V C 0.143 176.271 176.094 0.055 0.000 1.048 270 V CA -0.283 62.056 62.300 0.065 0.000 0.997 270 V CB 0.625 32.509 31.823 0.102 0.000 0.987 270 V HN 0.954 nan 8.190 nan 0.000 0.477 271 C N 6.639 125.949 119.300 0.017 0.000 2.408 271 C HA 0.724 5.191 4.460 0.012 0.000 0.321 271 C C -0.129 175.028 174.990 0.277 0.000 1.245 271 C CA -0.700 58.300 59.018 -0.030 0.000 1.523 271 C CB 0.216 27.475 27.740 -0.803 0.000 2.178 271 C HN 0.740 nan 8.230 nan 0.000 0.488 272 I N 3.217 124.078 120.570 0.484 0.000 2.686 272 I HA 0.430 4.608 4.170 0.012 0.000 0.295 272 I C -0.814 175.593 176.117 0.484 0.000 1.114 272 I CA -0.348 61.241 61.300 0.481 0.000 1.038 272 I CB 2.132 40.316 38.000 0.308 0.000 1.238 272 I HN 0.635 nan 8.210 nan 0.000 0.420 273 N N 3.737 122.677 118.700 0.400 0.000 2.238 273 N HA 0.509 5.256 4.740 0.012 0.000 0.302 273 N C -0.439 175.172 175.510 0.169 0.000 1.072 273 N CA -0.699 52.425 53.050 0.124 0.000 0.792 273 N CB 1.492 40.011 38.487 0.053 0.000 1.425 273 N HN 0.527 nan 8.380 nan 0.000 0.478 274 F N 0.599 120.550 119.950 0.002 0.000 2.746 274 F HA 0.668 5.203 4.527 0.013 0.000 0.320 274 F C 0.430 176.214 175.800 -0.028 0.000 1.097 274 F CA -0.807 57.193 58.000 -0.000 0.000 1.195 274 F CB -0.274 38.720 39.000 -0.010 0.000 1.056 274 F HN 0.403 nan 8.300 nan 0.000 0.562 275 A N 0.366 122.953 122.820 -0.387 0.000 2.386 275 A HA 0.287 4.615 4.320 0.012 0.000 0.248 275 A C 0.639 178.161 177.584 -0.102 0.000 1.082 275 A CA -0.188 51.686 52.037 -0.272 0.000 0.789 275 A CB -0.073 18.721 19.000 -0.343 0.000 1.025 275 A HN 0.562 nan 8.150 nan 0.000 0.490 276 C N 1.529 120.783 119.300 -0.077 0.000 2.327 276 C HA 0.430 4.897 4.460 0.012 0.000 0.401 276 C C 1.151 176.117 174.990 -0.039 0.000 1.297 276 C CA 0.839 59.822 59.018 -0.058 0.000 1.628 276 C CB -2.447 25.245 27.740 -0.079 0.000 1.787 276 C HN 0.922 nan 8.230 nan 0.000 0.590 277 T N -0.326 114.208 114.554 -0.034 0.000 2.786 277 T HA 0.265 4.622 4.350 0.012 0.000 0.316 277 T C -1.534 173.170 174.700 0.006 0.000 1.503 277 T CA -0.629 61.467 62.100 -0.008 0.000 1.019 277 T CB 1.013 69.874 68.868 -0.013 0.000 1.415 277 T HN 0.382 nan 8.240 nan 0.000 0.496 278 K N 2.313 122.741 120.400 0.048 0.000 2.285 278 K HA 0.353 4.680 4.320 0.012 0.000 0.286 278 K C 0.330 176.977 176.600 0.078 0.000 1.072 278 K CA -0.319 56.024 56.287 0.093 0.000 0.913 278 K CB 0.228 32.811 32.500 0.139 0.000 1.067 278 K HN 0.629 nan 8.250 nan 0.000 0.479 279 N N 3.806 122.526 118.700 0.034 0.000 2.184 279 N HA 0.061 4.809 4.740 0.012 0.000 0.206 279 N C -0.651 174.889 175.510 0.048 0.000 1.151 279 N CA -0.202 52.882 53.050 0.057 0.000 0.878 279 N CB 0.180 38.698 38.487 0.052 0.000 1.014 279 N HN 0.294 nan 8.380 nan 0.000 0.512 280 F N 1.931 121.953 119.950 0.121 0.000 2.411 280 F HA 0.284 4.820 4.527 0.015 0.000 0.350 280 F C 0.544 176.376 175.800 0.053 0.000 1.114 280 F CA -1.358 56.683 58.000 0.069 0.000 1.135 280 F CB 1.038 39.997 39.000 -0.068 0.000 1.120 280 F HN -0.033 nan 8.300 nan 0.000 0.495 281 S N 1.905 117.757 115.700 0.254 0.000 2.503 281 S HA 0.029 4.506 4.470 0.012 0.000 0.317 281 S C 0.571 175.224 174.600 0.088 0.000 1.162 281 S CA -0.429 57.839 58.200 0.114 0.000 1.124 281 S CB -0.186 63.034 63.200 0.033 0.000 1.207 281 S HN 0.757 nan 8.310 nan 0.000 0.538 282 D N 2.968 123.439 120.400 0.119 0.000 6.734 282 D HA -0.435 4.212 4.640 0.012 0.000 0.249 282 D C 1.273 177.618 176.300 0.076 0.000 1.914 282 D CA 2.302 56.375 54.000 0.122 0.000 0.743 282 D CB -0.854 40.004 40.800 0.098 0.000 0.703 282 D HN 0.745 nan 8.370 nan 0.000 0.928 283 D N 1.218 121.639 120.400 0.034 0.000 2.351 283 D HA -0.152 4.495 4.640 0.012 0.000 0.216 283 D C 2.160 178.447 176.300 -0.022 0.000 0.968 283 D CA 1.561 55.567 54.000 0.010 0.000 0.899 283 D CB -0.367 40.430 40.800 -0.005 0.000 0.907 283 D HN 0.519 nan 8.370 nan 0.000 0.514 284 V N -0.615 119.261 119.914 -0.064 0.000 2.511 284 V HA -0.333 3.794 4.120 0.012 0.000 0.257 284 V C 2.274 178.270 176.094 -0.164 0.000 1.088 284 V CA 1.750 63.946 62.300 -0.172 0.000 1.098 284 V CB -1.211 30.360 31.823 -0.421 0.000 0.674 284 V HN 0.013 nan 8.190 nan 0.000 0.470 285 K N 0.534 120.895 120.400 -0.064 0.000 2.211 285 K HA -0.141 4.186 4.320 0.012 0.000 0.204 285 K C 1.258 177.855 176.600 -0.005 0.000 1.047 285 K CA 1.512 57.804 56.287 0.008 0.000 0.935 285 K CB -0.117 32.438 32.500 0.092 0.000 0.728 285 K HN 0.608 nan 8.250 nan 0.000 0.452 286 E N 0.631 120.823 120.200 -0.014 0.000 2.069 286 E HA 0.104 4.462 4.350 0.012 0.000 0.254 286 E C -0.256 176.332 176.600 -0.020 0.000 1.088 286 E CA 0.119 56.514 56.400 -0.009 0.000 1.017 286 E CB 0.185 29.882 29.700 -0.004 0.000 1.226 286 E HN 0.063 nan 8.360 nan 0.000 0.458 287 K N 0.980 121.368 120.400 -0.021 0.000 1.723 287 K HA 0.127 4.454 4.320 0.012 0.000 0.129 287 K C -0.112 176.476 176.600 -0.020 0.000 2.520 287 K CA 0.466 56.742 56.287 -0.018 0.000 1.153 287 K CB -0.602 31.884 32.500 -0.023 0.000 2.797 287 K HN 0.254 nan 8.250 nan 0.000 0.359 288 A N 1.125 123.914 122.820 -0.052 0.000 2.366 288 A HA 0.336 4.663 4.320 0.012 0.000 0.249 288 A C 1.058 178.638 177.584 -0.007 0.000 1.084 288 A CA 0.625 52.631 52.037 -0.052 0.000 0.794 288 A CB 0.665 19.579 19.000 -0.143 0.000 1.034 288 A HN 0.438 nan 8.150 nan 0.000 0.491 289 S N 0.613 116.321 115.700 0.014 0.000 2.387 289 S HA 0.280 4.757 4.470 0.012 0.000 0.221 289 S C 0.402 175.033 174.600 0.051 0.000 1.041 289 S CA 0.308 58.526 58.200 0.031 0.000 0.959 289 S CB -0.437 62.783 63.200 0.033 0.000 0.843 289 S HN 0.534 nan 8.310 nan 0.000 0.488 290 L N 0.684 121.949 121.223 0.070 0.000 2.388 290 L HA 0.625 4.972 4.340 0.012 0.000 0.264 290 L C -1.458 175.512 176.870 0.168 0.000 0.998 290 L CA -1.073 53.832 54.840 0.109 0.000 0.817 290 L CB 2.139 44.263 42.059 0.109 0.000 1.338 290 L HN 0.280 nan 8.230 nan 0.000 0.414 291 Y N 1.964 122.270 120.300 0.010 0.000 2.361 291 Y HA 0.586 5.143 4.550 0.012 0.000 0.328 291 Y C -1.510 174.418 175.900 0.047 0.000 1.044 291 Y CA -1.412 56.680 58.100 -0.014 0.000 1.085 291 Y CB 1.818 40.232 38.460 -0.076 0.000 1.194 291 Y HN 0.179 nan 8.280 nan 0.000 0.438 292 V N 10.115 130.151 119.914 0.203 0.000 2.293 292 V HA 0.284 4.411 4.120 0.012 0.000 0.275 292 V C -1.948 174.151 176.094 0.008 0.000 1.021 292 V CA -1.636 60.675 62.300 0.018 0.000 0.815 292 V CB 1.479 33.380 31.823 0.129 0.000 1.025 292 V HN 0.666 nan 8.190 nan 0.000 0.448 293 P HA -0.038 nan 4.420 nan 0.000 0.219 293 P C 0.201 177.569 177.300 0.112 0.000 1.146 293 P CA 1.247 64.272 63.100 -0.126 0.000 0.808 293 P CB 0.233 31.789 31.700 -0.241 0.000 0.779 294 M N -3.788 115.872 119.600 0.100 0.000 2.605 294 M HA 0.119 4.606 4.480 0.012 0.000 0.281 294 M C 0.365 176.750 176.300 0.142 0.000 1.166 294 M CA -0.265 55.120 55.300 0.143 0.000 0.875 294 M CB 1.821 34.513 32.600 0.153 0.000 1.732 294 M HN -0.331 nan 8.290 nan 0.000 0.504 295 T N -2.058 112.597 114.554 0.168 0.000 3.037 295 T HA 0.207 4.564 4.350 0.012 0.000 0.252 295 T C 1.541 176.343 174.700 0.169 0.000 1.073 295 T CA 0.766 62.954 62.100 0.147 0.000 1.091 295 T CB -0.249 68.708 68.868 0.149 0.000 0.935 295 T HN 0.883 nan 8.240 nan 0.000 0.488 296 G N 3.303 112.249 108.800 0.243 0.000 2.867 296 G HA2 -0.433 3.534 3.960 0.012 0.000 0.244 296 G HA3 -0.433 3.534 3.960 0.012 0.000 0.244 296 G C 1.642 176.784 174.900 0.404 0.000 1.151 296 G CA 1.596 46.949 45.100 0.422 0.000 0.750 296 G HN 0.455 nan 8.290 nan 0.000 0.652 297 K N 0.217 120.768 120.400 0.251 0.000 2.044 297 K HA -0.081 4.246 4.320 0.012 0.000 0.210 297 K C 2.736 179.363 176.600 0.044 0.000 1.049 297 K CA 1.377 57.707 56.287 0.072 0.000 0.927 297 K CB -1.198 31.255 32.500 -0.078 0.000 0.713 297 K HN 0.384 nan 8.250 nan 0.000 0.443 298 V N 1.631 121.568 119.914 0.040 0.000 2.295 298 V HA -0.230 3.897 4.120 0.012 0.000 0.246 298 V C 2.349 178.423 176.094 -0.034 0.000 1.049 298 V CA 2.280 64.575 62.300 -0.009 0.000 1.024 298 V CB -1.116 30.707 31.823 -0.001 0.000 0.648 298 V HN 0.358 nan 8.190 nan 0.000 0.447 299 T N 0.756 115.337 114.554 0.046 0.000 2.665 299 T HA -0.208 4.149 4.350 0.012 0.000 0.268 299 T C 1.825 176.547 174.700 0.036 0.000 1.035 299 T CA 2.102 64.232 62.100 0.050 0.000 1.151 299 T CB -0.388 68.572 68.868 0.153 0.000 0.862 299 T HN 0.373 nan 8.240 nan 0.000 0.438 300 I N 1.624 122.247 120.570 0.088 0.000 2.127 300 I HA -0.237 3.940 4.170 0.012 0.000 0.241 300 I C 3.035 179.101 176.117 -0.085 0.000 1.075 300 I CA 1.379 62.680 61.300 0.003 0.000 1.334 300 I CB -0.677 37.307 38.000 -0.027 0.000 1.040 300 I HN 0.218 nan 8.210 nan 0.000 0.405 301 A N 0.515 123.275 122.820 -0.098 0.000 1.978 301 A HA -0.228 4.099 4.320 0.012 0.000 0.220 301 A C 2.272 179.708 177.584 -0.247 0.000 1.170 301 A CA 1.665 53.609 52.037 -0.154 0.000 0.636 301 A CB -0.415 18.495 19.000 -0.150 0.000 0.810 301 A HN 0.306 nan 8.150 nan 0.000 0.448 302 M N 0.262 119.706 119.600 -0.259 0.000 2.099 302 M HA -0.070 4.418 4.480 0.012 0.000 0.262 302 M C 2.108 178.275 176.300 -0.222 0.000 1.067 302 M CA 1.169 56.301 55.300 -0.280 0.000 1.124 302 M CB -1.369 31.082 32.600 -0.249 0.000 1.353 302 M HN 0.603 nan 8.290 nan 0.000 0.410 303 L N -1.950 119.165 121.223 -0.180 0.000 2.275 303 L HA -0.095 4.252 4.340 0.012 0.000 0.215 303 L C 2.143 178.879 176.870 -0.224 0.000 1.119 303 L CA 1.439 56.167 54.840 -0.186 0.000 0.790 303 L CB -1.855 40.117 42.059 -0.143 0.000 0.919 303 L HN 0.180 nan 8.230 nan 0.000 0.443 304 L N 1.475 122.556 121.223 -0.237 0.000 2.007 304 L HA -0.104 4.243 4.340 0.012 0.000 0.205 304 L C 3.293 180.065 176.870 -0.163 0.000 1.073 304 L CA 2.128 56.785 54.840 -0.305 0.000 0.744 304 L CB -0.691 41.213 42.059 -0.258 0.000 0.898 304 L HN 0.436 nan 8.230 nan 0.000 0.435 305 R N -1.198 119.229 120.500 -0.121 0.000 2.152 305 R HA -0.132 4.216 4.340 0.012 0.000 0.232 305 R C 1.818 178.054 176.300 -0.105 0.000 1.117 305 R CA 1.420 57.477 56.100 -0.073 0.000 0.981 305 R CB -0.786 29.457 30.300 -0.095 0.000 0.870 305 R HN 0.331 nan 8.270 nan 0.000 0.451 306 N N 1.330 119.933 118.700 -0.161 0.000 2.084 306 N HA -0.168 4.580 4.740 0.012 0.000 0.190 306 N C 1.761 177.175 175.510 -0.161 0.000 1.030 306 N CA 1.726 54.665 53.050 -0.185 0.000 0.849 306 N CB -0.263 38.086 38.487 -0.230 0.000 1.012 306 N HN 0.277 nan 8.380 nan 0.000 0.423 307 M N 0.463 119.968 119.600 -0.159 0.000 2.108 307 M HA -0.150 4.337 4.480 0.012 0.000 0.261 307 M C 1.723 177.970 176.300 -0.089 0.000 1.066 307 M CA 1.334 56.553 55.300 -0.135 0.000 1.107 307 M CB -0.060 32.438 32.600 -0.169 0.000 1.356 307 M HN 0.087 nan 8.290 nan 0.000 0.406 308 L N -0.784 120.416 121.223 -0.038 0.000 2.083 308 L HA -0.231 4.116 4.340 0.012 0.000 0.209 308 L C 2.776 179.604 176.870 -0.069 0.000 1.083 308 L CA 1.013 55.826 54.840 -0.046 0.000 0.752 308 L CB -0.882 41.184 42.059 0.011 0.000 0.899 308 L HN 0.314 nan 8.230 nan 0.000 0.433 309 R N 0.562 121.020 120.500 -0.070 0.000 2.073 309 R HA -0.110 4.237 4.340 0.012 0.000 0.234 309 R C 2.247 178.510 176.300 -0.062 0.000 1.134 309 R CA 1.469 57.529 56.100 -0.066 0.000 0.952 309 R CB -0.612 29.632 30.300 -0.094 0.000 0.850 309 R HN 0.370 nan 8.270 nan 0.000 0.433 310 L N 0.125 121.298 121.223 -0.084 0.000 2.083 310 L HA -0.168 4.179 4.340 0.012 0.000 0.209 310 L C 2.500 179.342 176.870 -0.047 0.000 1.083 310 L CA 0.903 55.705 54.840 -0.063 0.000 0.752 310 L CB -0.422 41.587 42.059 -0.084 0.000 0.899 310 L HN -0.022 nan 8.230 nan 0.000 0.433 311 V N -0.213 119.651 119.914 -0.084 0.000 2.261 311 V HA -0.322 3.805 4.120 0.012 0.000 0.246 311 V C 2.653 178.730 176.094 -0.029 0.000 1.047 311 V CA 1.942 64.181 62.300 -0.102 0.000 1.015 311 V CB -0.634 31.024 31.823 -0.274 0.000 0.642 311 V HN 0.441 nan 8.190 nan 0.000 0.446 312 R N 0.144 120.630 120.500 -0.024 0.000 2.103 312 R HA -0.230 4.117 4.340 0.012 0.000 0.242 312 R C 2.208 178.531 176.300 0.039 0.000 1.142 312 R CA 2.249 58.362 56.100 0.023 0.000 0.960 312 R CB -0.289 30.022 30.300 0.019 0.000 0.858 312 R HN 0.558 nan 8.270 nan 0.000 0.439 313 N N -0.190 118.528 118.700 0.028 0.000 2.084 313 N HA -0.135 4.612 4.740 0.012 0.000 0.190 313 N C 1.737 177.276 175.510 0.049 0.000 1.030 313 N CA 1.459 54.535 53.050 0.045 0.000 0.849 313 N CB -0.411 38.101 38.487 0.043 0.000 1.012 313 N HN 0.029 nan 8.380 nan 0.000 0.423 314 V N 0.842 120.781 119.914 0.041 0.000 2.332 314 V HA -0.202 3.925 4.120 0.012 0.000 0.248 314 V C 2.105 178.240 176.094 0.068 0.000 1.055 314 V CA 1.689 64.019 62.300 0.051 0.000 1.038 314 V CB -0.465 31.386 31.823 0.046 0.000 0.651 314 V HN 0.308 nan 8.190 nan 0.000 0.450 315 E N -0.581 119.668 120.200 0.081 0.000 2.230 315 E HA -0.090 4.267 4.350 0.012 0.000 0.192 315 E C 1.897 178.542 176.600 0.074 0.000 0.987 315 E CA 0.286 56.745 56.400 0.098 0.000 0.841 315 E CB -0.010 29.775 29.700 0.141 0.000 0.783 315 E HN 0.415 nan 8.360 nan 0.000 0.481 316 L N 0.218 121.480 121.223 0.066 0.000 2.291 316 L HA -0.008 4.339 4.340 0.012 0.000 0.214 316 L C 1.508 178.408 176.870 0.050 0.000 1.120 316 L CA 1.504 56.378 54.840 0.057 0.000 0.799 316 L CB 0.020 42.114 42.059 0.059 0.000 0.925 316 L HN 0.089 nan 8.230 nan 0.000 0.446 317 S N -3.310 112.420 115.700 0.051 0.000 2.663 317 S HA 0.248 4.726 4.470 0.012 0.000 0.243 317 S C 1.699 176.324 174.600 0.043 0.000 1.009 317 S CA 0.152 58.379 58.200 0.044 0.000 0.988 317 S CB -0.046 63.182 63.200 0.046 0.000 0.896 317 S HN 0.307 nan 8.310 nan 0.000 0.502 318 K N 0.568 120.997 120.400 0.048 0.000 2.211 318 K HA 0.406 4.733 4.320 0.012 0.000 0.203 318 K C 0.999 177.620 176.600 0.036 0.000 1.050 318 K CA 1.651 57.966 56.287 0.047 0.000 0.945 318 K CB -1.087 31.447 32.500 0.056 0.000 0.732 318 K HN 1.005 nan 8.250 nan 0.000 0.451 319 E N 0.000 120.219 120.200 0.031 0.000 2.725 319 E HA 0.000 4.357 4.350 0.012 0.000 0.291 319 E CA 0.000 56.414 56.400 0.024 0.000 0.976 319 E CB 0.000 29.712 29.700 0.021 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440