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 1ax4_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKRIVEPFRI KMVEKIRVPS REEREAALKE AGYNPFLLPS SAVYIDLLTD DATA SEQUENCE SGTNAMSDHQ WAAMITGDEA YAGSRNYYDL KDKAKELFNY DYIIPAHQGR DATA SEQUENCE GAENILFPVL LKYKQKEGKA KNPVFISNFH FDTTAAHVEL NGCKAINIVT DATA SEQUENCE EKAFDSETYD DWKGDFDIKK LKENIAQHGA DNIVAIVSTV TCNSAGGQPV DATA SEQUENCE SMSNLKEVYE IAKQHGIFVV MDSARFCENA YFIKARDPKY KNATIKEVIF DATA SEQUENCE DMYKYADALT MSAKXDPLLN IGGLVAIRDN EEIFTLARQR CVPMEGFVTY DATA SEQUENCE GGLAGRDMAA MVQGLEEGTE EEYLHYRIGQ VKYLGDRLRE AGIPIQYPTG DATA SEQUENCE GHAVFVDCKK LVPQIPGDQF PAQAVINALY LESGVRAVEI GSFLLGRDPA DATA SEQUENCE TGEQKHADME FMRLTIARRV YTNDHMDYIA DALIGLKEKF ATLKGLEFEY DATA SEQUENCE EPPVLRHFTA RLKPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.746 177.584 0.270 0.000 1.274 2 A CA 0.000 52.124 52.037 0.145 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 K N 2.274 122.835 120.400 0.268 0.000 2.274 3 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 3 K C -0.481 176.142 176.600 0.039 0.000 0.961 3 K CA -0.602 55.770 56.287 0.143 0.000 0.833 3 K CB 0.960 33.513 32.500 0.087 0.000 1.102 3 K HN 0.759 nan 8.250 nan 0.000 0.436 4 R N 3.980 124.381 120.500 -0.165 0.000 2.308 4 R HA 0.345 4.685 4.340 -0.000 0.000 0.305 4 R C -0.266 175.936 176.300 -0.164 0.000 1.053 4 R CA -0.232 55.639 56.100 -0.381 0.000 0.957 4 R CB 0.731 30.761 30.300 -0.450 0.000 1.022 4 R HN 0.513 nan 8.270 nan 0.000 0.461 5 I N 2.693 123.182 120.570 -0.135 0.000 2.377 5 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 5 I C 0.118 176.286 176.117 0.085 0.000 0.987 5 I CA -0.973 60.314 61.300 -0.021 0.000 1.185 5 I CB 1.963 39.920 38.000 -0.072 0.000 1.341 5 I HN 0.288 nan 8.210 nan 0.000 0.455 6 V N 6.056 125.995 119.914 0.042 0.000 2.775 6 V HA 0.092 4.212 4.120 -0.000 0.000 0.299 6 V C 0.174 176.159 176.094 -0.182 0.000 1.062 6 V CA -0.177 62.098 62.300 -0.043 0.000 1.063 6 V CB 1.236 33.014 31.823 -0.074 0.000 0.994 6 V HN 0.693 nan 8.190 nan 0.000 0.483 7 E N 7.518 127.411 120.200 -0.512 0.000 2.376 7 E HA 0.187 4.537 4.350 -0.000 0.000 0.266 7 E C -1.998 174.123 176.600 -0.799 0.000 1.009 7 E CA -1.084 54.574 56.400 -1.237 0.000 0.902 7 E CB 0.378 29.122 29.700 -1.594 0.000 0.972 7 E HN 0.556 nan 8.360 nan 0.000 0.439 8 P HA 0.114 nan 4.420 nan 0.000 0.236 8 P C -1.192 176.063 177.300 -0.075 0.000 1.709 8 P CA 0.015 62.992 63.100 -0.205 0.000 0.942 8 P CB -0.487 31.213 31.700 -0.000 0.000 1.615 9 F N -1.796 118.081 119.950 -0.123 0.000 2.817 9 F HA 0.688 5.215 4.527 -0.000 0.000 0.317 9 F C -0.752 175.001 175.800 -0.078 0.000 1.168 9 F CA -1.637 56.316 58.000 -0.079 0.000 0.911 9 F CB 1.004 39.961 39.000 -0.072 0.000 1.337 9 F HN -0.190 nan 8.300 nan 0.000 0.464 10 R N 0.756 121.409 120.500 0.256 0.000 2.930 10 R HA 0.832 5.172 4.340 -0.000 0.000 0.257 10 R C -1.478 174.962 176.300 0.233 0.000 1.107 10 R CA -1.071 55.117 56.100 0.147 0.000 0.999 10 R CB 1.885 32.214 30.300 0.047 0.000 1.209 10 R HN 0.722 nan 8.270 nan 0.000 0.486 11 I N 1.103 121.760 120.570 0.145 0.000 2.474 11 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 11 I C 0.929 177.074 176.117 0.046 0.000 1.048 11 I CA -0.088 61.278 61.300 0.109 0.000 1.383 11 I CB 1.419 39.471 38.000 0.086 0.000 1.412 11 I HN 0.811 nan 8.210 nan 0.000 0.531 12 K N 5.303 125.710 120.400 0.012 0.000 2.435 12 K HA 0.360 4.680 4.320 -0.000 0.000 0.199 12 K C 0.015 176.580 176.600 -0.059 0.000 1.153 12 K CA 0.116 56.388 56.287 -0.025 0.000 0.974 12 K CB 0.883 33.362 32.500 -0.036 0.000 0.997 12 K HN 0.615 nan 8.250 nan 0.000 0.547 13 M N 1.780 121.342 119.600 -0.063 0.000 2.371 13 M HA 0.265 4.745 4.480 -0.000 0.000 0.287 13 M C -1.531 174.733 176.300 -0.059 0.000 1.149 13 M CA -0.949 54.296 55.300 -0.091 0.000 0.929 13 M CB 1.996 34.493 32.600 -0.171 0.000 1.683 13 M HN -0.080 nan 8.290 nan 0.000 0.470 14 V N 0.950 120.835 119.914 -0.048 0.000 2.994 14 V HA 0.776 4.896 4.120 -0.000 0.000 0.318 14 V C -1.085 174.990 176.094 -0.033 0.000 1.085 14 V CA -0.473 61.811 62.300 -0.027 0.000 0.998 14 V CB 1.937 33.760 31.823 -0.001 0.000 1.063 14 V HN 0.990 nan 8.190 nan 0.000 0.447 15 E N 1.497 121.684 120.200 -0.022 0.000 2.241 15 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 15 E C -0.831 175.773 176.600 0.006 0.000 0.882 15 E CA -0.786 55.605 56.400 -0.016 0.000 0.769 15 E CB 1.898 31.581 29.700 -0.028 0.000 1.185 15 E HN 0.849 nan 8.360 nan 0.000 0.415 16 K N 5.396 125.807 120.400 0.018 0.000 2.436 16 K HA 0.154 4.474 4.320 -0.000 0.000 0.275 16 K C -0.098 176.538 176.600 0.060 0.000 0.999 16 K CA 0.086 56.397 56.287 0.040 0.000 0.980 16 K CB 0.327 32.846 32.500 0.032 0.000 0.919 16 K HN 0.552 nan 8.250 nan 0.000 0.484 17 I N 0.360 120.992 120.570 0.103 0.000 2.934 17 I HA 0.615 4.785 4.170 -0.000 0.000 0.306 17 I C -1.029 175.203 176.117 0.192 0.000 1.110 17 I CA -1.243 60.150 61.300 0.154 0.000 1.019 17 I CB 2.197 40.304 38.000 0.178 0.000 1.227 17 I HN 0.629 nan 8.210 nan 0.000 0.434 18 R N 3.104 123.727 120.500 0.205 0.000 2.698 18 R HA 0.668 5.008 4.340 -0.000 0.000 0.275 18 R C -2.142 174.148 176.300 -0.017 0.000 1.001 18 R CA -0.622 55.517 56.100 0.066 0.000 0.896 18 R CB 2.627 32.949 30.300 0.037 0.000 1.218 18 R HN 0.619 nan 8.270 nan 0.000 0.462 19 V N 4.938 124.678 119.914 -0.290 0.000 2.368 19 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 19 V C -1.874 174.138 176.094 -0.137 0.000 1.045 19 V CA -1.536 60.546 62.300 -0.365 0.000 0.899 19 V CB 0.754 32.225 31.823 -0.586 0.000 1.006 19 V HN 0.728 nan 8.190 nan 0.000 0.470 20 P HA 0.186 nan 4.420 nan 0.000 0.271 20 P C 0.145 177.417 177.300 -0.047 0.000 1.218 20 P CA -0.095 62.993 63.100 -0.019 0.000 0.780 20 P CB 0.635 32.355 31.700 0.033 0.000 0.901 21 S N 1.616 117.297 115.700 -0.033 0.000 2.596 21 S HA 0.087 4.557 4.470 -0.000 0.000 0.260 21 S C 1.413 175.990 174.600 -0.039 0.000 1.336 21 S CA -0.262 57.917 58.200 -0.036 0.000 0.993 21 S CB 0.618 63.805 63.200 -0.021 0.000 0.923 21 S HN 0.395 nan 8.310 nan 0.000 0.567 22 R N 1.004 121.481 120.500 -0.037 0.000 2.081 22 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 22 R C 2.284 178.577 176.300 -0.013 0.000 1.131 22 R CA 2.339 58.417 56.100 -0.037 0.000 0.960 22 R CB -1.154 29.129 30.300 -0.029 0.000 0.856 22 R HN 0.950 nan 8.270 nan 0.000 0.436 23 E N 0.229 120.427 120.200 -0.003 0.000 2.085 23 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 23 E C 1.556 178.167 176.600 0.019 0.000 0.994 23 E CA 1.857 58.263 56.400 0.010 0.000 0.801 23 E CB -0.065 29.640 29.700 0.007 0.000 0.743 23 E HN 0.601 nan 8.360 nan 0.000 0.453 24 E N 0.027 120.237 120.200 0.017 0.000 2.072 24 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 24 E C 2.320 178.959 176.600 0.065 0.000 0.985 24 E CA 0.929 57.350 56.400 0.034 0.000 0.801 24 E CB -0.048 29.671 29.700 0.032 0.000 0.750 24 E HN 0.247 nan 8.360 nan 0.000 0.452 25 R N 0.903 121.433 120.500 0.050 0.000 2.096 25 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 25 R C 2.191 178.594 176.300 0.170 0.000 1.127 25 R CA 0.948 57.112 56.100 0.106 0.000 0.968 25 R CB -0.148 30.037 30.300 -0.191 0.000 0.861 25 R HN 0.177 nan 8.270 nan 0.000 0.440 26 E N 0.966 121.217 120.200 0.085 0.000 2.031 26 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 26 E C 2.147 178.779 176.600 0.053 0.000 0.994 26 E CA 1.350 57.800 56.400 0.085 0.000 0.800 26 E CB -0.233 29.505 29.700 0.064 0.000 0.752 26 E HN 0.325 nan 8.360 nan 0.000 0.447 27 A N 1.766 124.613 122.820 0.044 0.000 1.883 27 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 27 A C 2.457 180.042 177.584 0.002 0.000 1.186 27 A CA 2.393 54.443 52.037 0.022 0.000 0.624 27 A CB -0.719 18.297 19.000 0.026 0.000 0.822 27 A HN 0.286 nan 8.150 nan 0.000 0.444 28 A N -0.710 122.130 122.820 0.035 0.000 1.877 28 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 28 A C 2.157 179.695 177.584 -0.075 0.000 1.186 28 A CA 1.780 53.823 52.037 0.010 0.000 0.620 28 A CB -0.674 18.370 19.000 0.074 0.000 0.822 28 A HN 0.707 nan 8.150 nan 0.000 0.443 29 L N -0.074 121.109 121.223 -0.068 0.000 2.046 29 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 29 L C 2.284 178.827 176.870 -0.545 0.000 1.077 29 L CA 2.497 57.187 54.840 -0.251 0.000 0.747 29 L CB -0.521 41.478 42.059 -0.100 0.000 0.896 29 L HN 0.446 nan 8.230 nan 0.000 0.432 30 K N -0.398 119.710 120.400 -0.487 0.000 2.009 30 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 30 K C 2.163 178.617 176.600 -0.242 0.000 1.049 30 K CA 2.061 58.069 56.287 -0.466 0.000 0.929 30 K CB -0.209 32.210 32.500 -0.135 0.000 0.714 30 K HN 0.488 nan 8.250 nan 0.000 0.440 31 E N -0.367 119.752 120.200 -0.136 0.000 2.160 31 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 31 E C 1.046 177.605 176.600 -0.069 0.000 0.991 31 E CA 1.050 57.409 56.400 -0.069 0.000 0.810 31 E CB -0.040 29.637 29.700 -0.038 0.000 0.742 31 E HN 0.408 nan 8.360 nan 0.000 0.466 32 A N 0.054 122.805 122.820 -0.114 0.000 2.327 32 A HA 0.312 4.632 4.320 -0.000 0.000 0.228 32 A C 1.293 178.846 177.584 -0.052 0.000 1.275 32 A CA 0.549 52.542 52.037 -0.074 0.000 0.875 32 A CB -0.563 18.379 19.000 -0.096 0.000 0.925 32 A HN 0.356 nan 8.150 nan 0.000 0.493 33 G N -0.924 107.832 108.800 -0.074 0.000 2.366 33 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.299 33 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.299 33 G C 0.247 175.213 174.900 0.110 0.000 1.020 33 G CA 0.309 45.439 45.100 0.050 0.000 1.026 33 G HN 1.031 nan 8.290 nan 0.000 0.512 34 Y N -2.991 117.317 120.300 0.013 0.000 3.721 34 Y HA -0.220 4.330 4.550 0.000 0.000 0.218 34 Y C 0.984 176.860 175.900 -0.040 0.000 1.188 34 Y CA 1.233 59.322 58.100 -0.018 0.000 1.607 34 Y CB -1.722 36.717 38.460 -0.036 0.000 1.496 34 Y HN 0.684 nan 8.280 nan 0.000 0.626 35 N N -0.186 118.536 118.700 0.036 0.000 2.576 35 N HA 0.337 5.077 4.740 -0.000 0.000 0.269 35 N C -2.077 173.456 175.510 0.039 0.000 1.058 35 N CA -2.562 50.541 53.050 0.088 0.000 0.860 35 N CB 1.695 40.293 38.487 0.185 0.000 1.249 35 N HN -0.250 nan 8.380 nan 0.000 0.525 36 P HA -0.044 nan 4.420 nan 0.000 0.218 36 P C 1.002 178.249 177.300 -0.089 0.000 1.146 36 P CA 0.835 63.854 63.100 -0.136 0.000 0.813 36 P CB 0.061 31.670 31.700 -0.151 0.000 0.778 37 F N -0.816 119.139 119.950 0.008 0.000 2.269 37 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 37 F C 1.808 177.618 175.800 0.017 0.000 1.082 37 F CA 1.280 59.300 58.000 0.034 0.000 1.360 37 F CB -0.516 38.526 39.000 0.070 0.000 1.041 37 F HN -0.145 nan 8.300 nan 0.000 0.512 38 L N -0.270 121.061 121.223 0.180 0.000 2.592 38 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 38 L C 0.157 177.037 176.870 0.017 0.000 1.127 38 L CA -0.124 54.777 54.840 0.102 0.000 0.884 38 L CB -0.407 41.707 42.059 0.093 0.000 1.065 38 L HN -0.073 nan 8.230 nan 0.000 0.457 39 L N 1.585 122.782 121.223 -0.043 0.000 2.397 39 L HA 0.239 4.579 4.340 -0.000 0.000 0.271 39 L C -1.728 175.122 176.870 -0.033 0.000 1.148 39 L CA -1.776 53.015 54.840 -0.082 0.000 0.825 39 L CB 0.127 42.073 42.059 -0.188 0.000 1.117 39 L HN -0.103 nan 8.230 nan 0.000 0.456 40 P HA 0.056 nan 4.420 nan 0.000 0.271 40 P C 0.453 177.761 177.300 0.013 0.000 1.218 40 P CA -0.455 62.649 63.100 0.008 0.000 0.780 40 P CB 1.005 32.714 31.700 0.015 0.000 0.901 41 S N 0.859 116.572 115.700 0.021 0.000 2.419 41 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 41 S C 1.745 176.378 174.600 0.054 0.000 1.019 41 S CA 1.360 59.580 58.200 0.033 0.000 0.982 41 S CB -1.403 61.817 63.200 0.034 0.000 0.789 41 S HN 0.600 nan 8.310 nan 0.000 0.490 42 S N 1.874 117.604 115.700 0.050 0.000 2.447 42 S HA 0.226 4.696 4.470 -0.000 0.000 0.233 42 S C 1.696 176.345 174.600 0.081 0.000 1.006 42 S CA 0.510 58.746 58.200 0.059 0.000 0.957 42 S CB -0.602 62.624 63.200 0.044 0.000 0.773 42 S HN 0.810 nan 8.310 nan 0.000 0.507 43 A N 0.622 123.498 122.820 0.094 0.000 2.307 43 A HA 0.593 4.913 4.320 -0.000 0.000 0.218 43 A C 0.403 178.138 177.584 0.251 0.000 1.228 43 A CA -0.254 51.875 52.037 0.153 0.000 0.857 43 A CB 0.009 19.094 19.000 0.141 0.000 0.897 43 A HN 0.363 nan 8.150 nan 0.000 0.495 44 V N -0.367 119.666 119.914 0.198 0.000 2.513 44 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 44 V C 0.664 176.896 176.094 0.230 0.000 1.035 44 V CA -0.578 61.867 62.300 0.241 0.000 0.889 44 V CB 1.235 33.143 31.823 0.142 0.000 0.988 44 V HN 0.511 nan 8.190 nan 0.000 0.440 45 Y N 5.499 125.852 120.300 0.087 0.000 2.197 45 Y HA 0.402 4.952 4.550 -0.000 0.000 0.281 45 Y C 0.663 176.572 175.900 0.015 0.000 1.099 45 Y CA 0.618 58.731 58.100 0.022 0.000 1.092 45 Y CB 0.260 38.700 38.460 -0.033 0.000 1.028 45 Y HN 0.418 nan 8.280 nan 0.000 0.489 46 I N 1.974 122.372 120.570 -0.286 0.000 2.354 46 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 46 I C -1.062 174.940 176.117 -0.190 0.000 0.989 46 I CA -0.603 60.425 61.300 -0.452 0.000 1.188 46 I CB 1.212 38.789 38.000 -0.705 0.000 1.342 46 I HN 0.132 nan 8.210 nan 0.000 0.457 47 D N 7.201 127.542 120.400 -0.097 0.000 2.349 47 D HA 0.374 5.014 4.640 -0.000 0.000 0.232 47 D C -0.016 176.260 176.300 -0.040 0.000 1.071 47 D CA -0.131 53.860 54.000 -0.015 0.000 0.832 47 D CB 1.386 42.217 40.800 0.051 0.000 1.086 47 D HN 0.402 nan 8.370 nan 0.000 0.504 48 L N 4.238 125.422 121.223 -0.064 0.000 3.066 48 L HA 0.148 4.488 4.340 -0.000 0.000 0.265 48 L C 1.728 178.572 176.870 -0.043 0.000 1.232 48 L CA -0.291 54.513 54.840 -0.061 0.000 1.031 48 L CB 0.480 42.480 42.059 -0.097 0.000 1.379 48 L HN 0.277 nan 8.230 nan 0.000 0.563 49 L N -0.198 120.994 121.223 -0.052 0.000 2.079 49 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 49 L C 1.006 177.880 176.870 0.006 0.000 1.081 49 L CA 1.916 56.703 54.840 -0.089 0.000 0.752 49 L CB 0.092 42.025 42.059 -0.210 0.000 0.896 49 L HN 0.389 nan 8.230 nan 0.000 0.433 50 T N -2.892 111.691 114.554 0.048 0.000 2.718 50 T HA 0.227 4.577 4.350 -0.000 0.000 0.306 50 T C -1.202 173.570 174.700 0.119 0.000 1.485 50 T CA -0.113 62.056 62.100 0.115 0.000 0.997 50 T CB 0.976 69.936 68.868 0.153 0.000 1.504 50 T HN 0.296 nan 8.240 nan 0.000 0.497 51 D N 0.545 121.032 120.400 0.145 0.000 2.501 51 D HA 0.232 4.872 4.640 -0.000 0.000 0.226 51 D C 0.076 176.428 176.300 0.087 0.000 1.198 51 D CA -0.251 53.828 54.000 0.133 0.000 0.830 51 D CB 0.295 41.203 40.800 0.181 0.000 1.014 51 D HN 0.232 nan 8.370 nan 0.000 0.496 52 S N -0.233 115.518 115.700 0.084 0.000 2.422 52 S HA 0.487 4.957 4.470 -0.000 0.000 0.308 52 S C 1.258 175.890 174.600 0.053 0.000 1.097 52 S CA 0.326 58.561 58.200 0.058 0.000 1.099 52 S CB 0.371 63.619 63.200 0.079 0.000 0.976 52 S HN 0.518 nan 8.310 nan 0.000 0.471 53 G N 3.617 112.436 108.800 0.032 0.000 2.168 53 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 53 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 53 G C 0.576 175.490 174.900 0.023 0.000 0.977 53 G CA 0.899 46.013 45.100 0.022 0.000 0.659 53 G HN 1.174 nan 8.290 nan 0.000 0.533 54 T N -1.933 112.640 114.554 0.032 0.000 3.085 54 T HA 0.308 4.658 4.350 -0.000 0.000 0.264 54 T C 0.752 175.456 174.700 0.007 0.000 1.019 54 T CA 0.043 62.159 62.100 0.027 0.000 0.910 54 T CB 0.463 69.360 68.868 0.048 0.000 1.059 54 T HN 0.331 nan 8.240 nan 0.000 0.542 55 N N 2.340 121.044 118.700 0.006 0.000 2.371 55 N HA 0.435 5.175 4.740 -0.000 0.000 0.243 55 N C -0.275 175.217 175.510 -0.029 0.000 1.287 55 N CA -0.020 53.024 53.050 -0.010 0.000 0.911 55 N CB 0.559 39.038 38.487 -0.014 0.000 1.142 55 N HN 0.482 nan 8.380 nan 0.000 0.451 56 A N 1.440 124.227 122.820 -0.053 0.000 2.260 56 A HA 0.457 4.777 4.320 -0.000 0.000 0.314 56 A C 0.452 177.996 177.584 -0.068 0.000 1.257 56 A CA -0.585 51.423 52.037 -0.049 0.000 0.871 56 A CB 0.352 19.292 19.000 -0.099 0.000 1.166 56 A HN 0.587 nan 8.150 nan 0.000 0.522 57 M N 1.711 121.325 119.600 0.024 0.000 2.197 57 M HA 0.283 4.763 4.480 -0.000 0.000 0.305 57 M C 1.055 177.384 176.300 0.050 0.000 1.162 57 M CA -0.178 55.123 55.300 0.002 0.000 1.099 57 M CB 1.141 33.720 32.600 -0.035 0.000 1.430 57 M HN 0.882 nan 8.290 nan 0.000 0.481 58 S N -0.530 115.189 115.700 0.031 0.000 2.713 58 S HA 0.188 4.658 4.470 -0.000 0.000 0.277 58 S C 0.518 175.227 174.600 0.180 0.000 1.168 58 S CA -0.468 57.764 58.200 0.052 0.000 0.994 58 S CB 0.755 63.977 63.200 0.036 0.000 1.054 58 S HN 0.742 nan 8.310 nan 0.000 0.555 59 D N -0.189 120.279 120.400 0.114 0.000 2.144 59 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 59 D C 1.486 177.804 176.300 0.031 0.000 0.978 59 D CA 1.517 55.552 54.000 0.059 0.000 0.833 59 D CB -1.013 39.760 40.800 -0.045 0.000 0.961 59 D HN 0.728 nan 8.370 nan 0.000 0.470 60 H N 0.544 119.646 119.070 0.053 0.000 2.421 60 H HA -0.025 4.531 4.556 0.000 0.000 0.298 60 H C 2.085 177.431 175.328 0.030 0.000 1.087 60 H CA 1.404 57.473 56.048 0.034 0.000 1.330 60 H CB 0.192 29.956 29.762 0.004 0.000 1.388 60 H HN 0.384 nan 8.280 nan 0.000 0.526 61 Q N -0.403 119.475 119.800 0.130 0.000 2.046 61 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 61 Q C 2.154 178.139 176.000 -0.025 0.000 0.975 61 Q CA 1.270 57.079 55.803 0.010 0.000 0.836 61 Q CB -0.114 28.582 28.738 -0.070 0.000 0.896 61 Q HN 0.459 nan 8.270 nan 0.000 0.428 62 W N 0.405 121.688 121.300 -0.028 0.000 2.388 62 W HA -0.112 4.548 4.660 -0.000 0.000 0.294 62 W C 2.441 178.940 176.519 -0.033 0.000 1.212 62 W CA 1.171 58.497 57.345 -0.033 0.000 1.271 62 W CB -0.250 29.184 29.460 -0.044 0.000 1.126 62 W HN 0.174 nan 8.180 nan 0.000 0.535 63 A N 0.271 123.194 122.820 0.171 0.000 1.902 63 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 63 A C 2.067 179.685 177.584 0.057 0.000 1.181 63 A CA 2.372 54.456 52.037 0.078 0.000 0.623 63 A CB -1.318 17.681 19.000 -0.003 0.000 0.818 63 A HN 0.187 nan 8.150 nan 0.000 0.443 64 A N -0.664 122.183 122.820 0.045 0.000 1.972 64 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 64 A C 2.241 179.826 177.584 0.001 0.000 1.169 64 A CA 1.768 53.818 52.037 0.023 0.000 0.635 64 A CB -0.534 18.474 19.000 0.013 0.000 0.810 64 A HN 0.537 nan 8.150 nan 0.000 0.446 65 M N -0.598 118.987 119.600 -0.025 0.000 2.175 65 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 65 M C 1.881 178.187 176.300 0.010 0.000 1.063 65 M CA 1.156 56.427 55.300 -0.049 0.000 1.119 65 M CB -0.519 31.994 32.600 -0.146 0.000 1.377 65 M HN 0.305 nan 8.290 nan 0.000 0.415 66 I N 0.387 120.990 120.570 0.054 0.000 2.286 66 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 66 I C 2.271 178.411 176.117 0.039 0.000 1.115 66 I CA 1.793 63.129 61.300 0.061 0.000 1.392 66 I CB -1.649 36.396 38.000 0.075 0.000 1.065 66 I HN 0.365 nan 8.210 nan 0.000 0.418 67 T N -1.597 112.977 114.554 0.033 0.000 3.163 67 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 67 T C 1.023 175.741 174.700 0.029 0.000 1.056 67 T CA -0.197 61.921 62.100 0.030 0.000 0.947 67 T CB -0.630 68.257 68.868 0.030 0.000 1.016 67 T HN 0.262 nan 8.240 nan 0.000 0.554 68 G N 1.055 109.869 108.800 0.022 0.000 2.432 68 G HA2 0.284 4.244 3.960 -0.000 0.000 0.239 68 G HA3 0.284 4.244 3.960 -0.000 0.000 0.239 68 G C -0.607 174.311 174.900 0.029 0.000 1.291 68 G CA -0.460 44.653 45.100 0.022 0.000 0.863 68 G HN 0.320 nan 8.290 nan 0.000 0.560 69 D N 1.102 121.527 120.400 0.042 0.000 2.339 69 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 69 D C 0.949 177.271 176.300 0.038 0.000 1.183 69 D CA -0.404 53.626 54.000 0.050 0.000 0.859 69 D CB 0.878 41.726 40.800 0.079 0.000 1.067 69 D HN 0.274 nan 8.370 nan 0.000 0.484 70 E N 1.998 122.210 120.200 0.021 0.000 2.476 70 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 70 E C 0.313 176.913 176.600 0.000 0.000 1.064 70 E CA -0.136 56.261 56.400 -0.006 0.000 0.866 70 E CB -0.024 29.668 29.700 -0.013 0.000 0.952 70 E HN 0.502 nan 8.360 nan 0.000 0.492 71 A N 0.565 123.409 122.820 0.040 0.000 2.565 71 A HA -0.106 4.214 4.320 -0.000 0.000 0.237 71 A C 0.820 178.447 177.584 0.072 0.000 1.053 71 A CA -0.000 52.080 52.037 0.072 0.000 0.755 71 A CB 0.065 19.124 19.000 0.099 0.000 0.980 71 A HN 0.266 nan 8.150 nan 0.000 0.506 72 Y N 2.110 122.401 120.300 -0.016 0.000 2.200 72 Y HA 0.156 4.706 4.550 -0.000 0.000 0.290 72 Y C 1.253 177.249 175.900 0.160 0.000 1.137 72 Y CA 2.020 60.116 58.100 -0.007 0.000 1.163 72 Y CB 0.091 38.516 38.460 -0.059 0.000 0.988 72 Y HN 0.788 nan 8.280 nan 0.000 0.518 73 A N -1.495 121.449 122.820 0.207 0.000 2.374 73 A HA 0.558 4.878 4.320 -0.000 0.000 0.305 73 A C 0.611 178.311 177.584 0.194 0.000 1.053 73 A CA -0.257 51.908 52.037 0.213 0.000 0.726 73 A CB 0.717 19.760 19.000 0.071 0.000 1.229 73 A HN 0.810 nan 8.150 nan 0.000 0.431 74 G N 1.022 109.928 108.800 0.176 0.000 2.132 74 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.234 74 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.234 74 G C 0.592 175.678 174.900 0.311 0.000 0.989 74 G CA 0.598 45.869 45.100 0.285 0.000 0.676 74 G HN 1.986 nan 8.290 nan 0.000 0.522 75 S N -0.444 115.367 115.700 0.184 0.000 2.573 75 S HA 0.146 4.616 4.470 -0.000 0.000 0.297 75 S C 2.021 176.798 174.600 0.294 0.000 1.280 75 S CA 0.755 59.071 58.200 0.193 0.000 1.061 75 S CB 0.417 63.700 63.200 0.138 0.000 0.812 75 S HN 0.479 nan 8.310 nan 0.000 0.500 76 R N 3.456 124.120 120.500 0.275 0.000 2.105 76 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 76 R C 1.720 178.166 176.300 0.244 0.000 1.135 76 R CA 2.299 58.581 56.100 0.303 0.000 0.967 76 R CB -0.517 29.882 30.300 0.165 0.000 0.861 76 R HN 0.759 nan 8.270 nan 0.000 0.442 77 N N -0.524 118.269 118.700 0.155 0.000 2.396 77 N HA -0.178 4.562 4.740 -0.000 0.000 0.180 77 N C 1.397 176.947 175.510 0.066 0.000 1.028 77 N CA 0.684 53.791 53.050 0.095 0.000 0.893 77 N CB -0.170 38.359 38.487 0.069 0.000 0.967 77 N HN 0.277 nan 8.380 nan 0.000 0.440 78 Y N 0.491 120.758 120.300 -0.055 0.000 2.163 78 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 78 Y C 1.417 177.191 175.900 -0.210 0.000 1.136 78 Y CA 1.421 59.415 58.100 -0.176 0.000 1.147 78 Y CB -0.398 37.880 38.460 -0.303 0.000 0.987 78 Y HN 0.032 nan 8.280 nan 0.000 0.509 79 Y N 0.638 120.914 120.300 -0.040 0.000 2.242 79 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 79 Y C 2.301 178.113 175.900 -0.147 0.000 1.137 79 Y CA 1.517 59.533 58.100 -0.141 0.000 1.181 79 Y CB -0.700 37.775 38.460 0.026 0.000 0.989 79 Y HN 0.156 nan 8.280 nan 0.000 0.527 80 D N -0.141 120.291 120.400 0.054 0.000 2.117 80 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 80 D C 2.162 178.423 176.300 -0.065 0.000 0.987 80 D CA 0.990 54.992 54.000 0.004 0.000 0.829 80 D CB -0.468 40.344 40.800 0.019 0.000 0.961 80 D HN 0.242 nan 8.370 nan 0.000 0.460 81 L N 1.098 122.253 121.223 -0.114 0.000 2.093 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 81 L C 2.064 178.832 176.870 -0.170 0.000 1.085 81 L CA 1.704 56.469 54.840 -0.126 0.000 0.755 81 L CB -0.412 41.578 42.059 -0.116 0.000 0.904 81 L HN -0.140 nan 8.230 nan 0.000 0.435 82 K N -0.667 119.558 120.400 -0.292 0.000 2.026 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 82 K C 1.723 178.237 176.600 -0.143 0.000 1.048 82 K CA 1.944 58.070 56.287 -0.270 0.000 0.929 82 K CB -0.181 32.080 32.500 -0.398 0.000 0.713 82 K HN 0.339 nan 8.250 nan 0.000 0.439 83 D N 0.471 120.808 120.400 -0.105 0.000 2.144 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 83 D C 1.804 178.055 176.300 -0.083 0.000 0.984 83 D CA 1.043 55.001 54.000 -0.071 0.000 0.834 83 D CB -0.066 40.709 40.800 -0.043 0.000 0.955 83 D HN 0.114 nan 8.370 nan 0.000 0.465 84 K N 1.158 121.504 120.400 -0.090 0.000 2.057 84 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 84 K C 1.836 178.338 176.600 -0.163 0.000 1.049 84 K CA 1.344 57.563 56.287 -0.113 0.000 0.931 84 K CB -0.484 31.960 32.500 -0.093 0.000 0.714 84 K HN 0.022 nan 8.250 nan 0.000 0.440 85 A N 0.417 123.176 122.820 -0.102 0.000 1.969 85 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 85 A C 2.022 179.575 177.584 -0.052 0.000 1.169 85 A CA 1.919 53.945 52.037 -0.019 0.000 0.635 85 A CB -0.496 18.561 19.000 0.094 0.000 0.810 85 A HN 0.299 nan 8.150 nan 0.000 0.445 86 K N 0.526 120.888 120.400 -0.063 0.000 2.057 86 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 86 K C 1.962 178.536 176.600 -0.043 0.000 1.050 86 K CA 1.943 58.205 56.287 -0.040 0.000 0.935 86 K CB -0.327 32.143 32.500 -0.050 0.000 0.715 86 K HN 0.576 nan 8.250 nan 0.000 0.439 87 E N 0.024 120.170 120.200 -0.089 0.000 2.051 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 87 E C 1.956 178.490 176.600 -0.111 0.000 0.991 87 E CA 1.350 57.703 56.400 -0.079 0.000 0.799 87 E CB -0.068 29.568 29.700 -0.106 0.000 0.748 87 E HN 0.347 nan 8.360 nan 0.000 0.449 88 L N -0.656 120.347 121.223 -0.367 0.000 2.068 88 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 88 L C 1.941 178.427 176.870 -0.640 0.000 1.076 88 L CA 0.887 55.354 54.840 -0.621 0.000 0.753 88 L CB -0.140 41.142 42.059 -1.294 0.000 0.910 88 L HN 0.163 nan 8.230 nan 0.000 0.439 89 F N -1.944 117.808 119.950 -0.330 0.000 2.720 89 F HA 0.218 4.745 4.527 -0.000 0.000 0.301 89 F C 1.097 176.587 175.800 -0.516 0.000 1.103 89 F CA -0.341 57.263 58.000 -0.660 0.000 1.291 89 F CB -0.379 37.880 39.000 -1.236 0.000 1.086 89 F HN 0.025 nan 8.300 nan 0.000 0.592 90 N N -0.250 118.398 118.700 -0.086 0.000 2.782 90 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 90 N C -1.117 174.509 175.510 0.194 0.000 1.101 90 N CA 0.359 53.428 53.050 0.033 0.000 0.764 90 N CB -1.718 36.684 38.487 -0.141 0.000 1.122 90 N HN 0.129 nan 8.380 nan 0.000 0.561 91 Y N 0.223 120.495 120.300 -0.047 0.000 2.308 91 Y HA 0.303 4.853 4.550 -0.000 0.000 0.329 91 Y C 1.503 177.307 175.900 -0.160 0.000 1.111 91 Y CA -1.224 56.827 58.100 -0.082 0.000 1.179 91 Y CB 0.857 39.283 38.460 -0.056 0.000 1.201 91 Y HN -0.019 nan 8.280 nan 0.000 0.483 92 D N 1.357 121.657 120.400 -0.168 0.000 2.367 92 D HA -0.002 4.638 4.640 -0.000 0.000 0.207 92 D C -0.663 175.165 176.300 -0.786 0.000 1.034 92 D CA 0.894 54.594 54.000 -0.500 0.000 0.861 92 D CB 0.247 40.588 40.800 -0.764 0.000 0.943 92 D HN 0.352 nan 8.370 nan 0.000 0.515 93 Y N 0.168 120.330 120.300 -0.231 0.000 2.477 93 Y HA 0.459 5.009 4.550 -0.000 0.000 0.347 93 Y C 0.193 175.993 175.900 -0.167 0.000 0.981 93 Y CA -1.386 56.433 58.100 -0.469 0.000 1.033 93 Y CB 1.688 39.556 38.460 -0.986 0.000 1.245 93 Y HN -0.243 nan 8.280 nan 0.000 0.455 94 I N 0.457 121.088 120.570 0.101 0.000 2.865 94 I HA 0.819 4.989 4.170 -0.000 0.000 0.302 94 I C -1.475 174.832 176.117 0.317 0.000 1.140 94 I CA -1.159 60.238 61.300 0.161 0.000 1.021 94 I CB 2.840 40.859 38.000 0.032 0.000 1.233 94 I HN 0.469 nan 8.210 nan 0.000 0.427 95 I N 4.072 124.766 120.570 0.206 0.000 2.497 95 I HA 0.426 4.596 4.170 -0.000 0.000 0.284 95 I C -2.520 173.624 176.117 0.045 0.000 1.060 95 I CA -1.863 59.512 61.300 0.126 0.000 1.071 95 I CB 2.007 40.038 38.000 0.052 0.000 1.216 95 I HN 0.363 nan 8.210 nan 0.000 0.442 96 P HA 0.334 nan 4.420 nan 0.000 0.272 96 P C -0.775 176.504 177.300 -0.034 0.000 1.230 96 P CA -0.160 62.945 63.100 0.009 0.000 0.788 96 P CB 1.074 32.796 31.700 0.037 0.000 0.949 97 A N 0.807 123.609 122.820 -0.030 0.000 2.556 97 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 97 A C 1.000 178.581 177.584 -0.004 0.000 1.091 97 A CA -0.445 51.572 52.037 -0.033 0.000 0.704 97 A CB 0.405 19.354 19.000 -0.085 0.000 1.300 97 A HN 0.779 nan 8.150 nan 0.000 0.406 98 H N 0.039 119.094 119.070 -0.025 0.000 2.423 98 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 98 H C 0.263 175.586 175.328 -0.007 0.000 1.075 98 H CA 1.645 57.691 56.048 -0.003 0.000 1.342 98 H CB 0.337 30.104 29.762 0.008 0.000 1.395 98 H HN 0.754 nan 8.280 nan 0.000 0.530 99 Q N -1.968 117.467 119.800 -0.607 0.000 2.869 99 Q HA 0.359 4.699 4.340 -0.000 0.000 0.322 99 Q C 0.662 176.472 176.000 -0.316 0.000 0.832 99 Q CA -0.354 55.218 55.803 -0.384 0.000 0.791 99 Q CB 0.365 28.928 28.738 -0.292 0.000 1.412 99 Q HN -0.031 nan 8.270 nan 0.000 0.483 100 G N 0.777 109.465 108.800 -0.186 0.000 2.422 100 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 100 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 100 G C 1.350 176.158 174.900 -0.153 0.000 1.146 100 G CA 1.088 46.104 45.100 -0.140 0.000 0.769 100 G HN 0.675 nan 8.290 nan 0.000 0.547 101 R N 0.293 120.728 120.500 -0.109 0.000 2.235 101 R HA 0.138 4.478 4.340 -0.000 0.000 0.213 101 R C 2.403 178.583 176.300 -0.200 0.000 1.059 101 R CA 1.211 57.268 56.100 -0.071 0.000 0.997 101 R CB -0.587 29.795 30.300 0.137 0.000 0.884 101 R HN 0.217 nan 8.270 nan 0.000 0.462 102 G N 0.996 109.652 108.800 -0.240 0.000 2.408 102 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 102 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 102 G C 1.618 176.393 174.900 -0.209 0.000 1.156 102 G CA 0.492 45.490 45.100 -0.170 0.000 0.793 102 G HN 0.429 nan 8.290 nan 0.000 0.535 103 A N 0.949 123.631 122.820 -0.230 0.000 1.930 103 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 103 A C 2.113 179.504 177.584 -0.321 0.000 1.175 103 A CA 1.841 53.754 52.037 -0.207 0.000 0.627 103 A CB -0.310 18.593 19.000 -0.161 0.000 0.815 103 A HN 0.434 nan 8.150 nan 0.000 0.443 104 E N -0.416 119.481 120.200 -0.504 0.000 2.051 104 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 104 E C 1.963 178.066 176.600 -0.829 0.000 0.991 104 E CA 1.205 57.042 56.400 -0.939 0.000 0.799 104 E CB -0.207 28.912 29.700 -0.968 0.000 0.748 104 E HN 0.643 nan 8.360 nan 0.000 0.449 105 N N 0.769 119.001 118.700 -0.780 0.000 2.289 105 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 105 N C 1.499 176.882 175.510 -0.211 0.000 1.016 105 N CA 0.893 53.633 53.050 -0.517 0.000 0.872 105 N CB 0.021 38.325 38.487 -0.304 0.000 0.973 105 N HN 0.138 nan 8.380 nan 0.000 0.433 106 I N -0.762 119.698 120.570 -0.182 0.000 2.235 106 I HA -0.167 4.003 4.170 -0.000 0.000 0.241 106 I C 1.896 177.984 176.117 -0.049 0.000 1.085 106 I CA 0.560 61.800 61.300 -0.099 0.000 1.378 106 I CB -0.091 37.849 38.000 -0.099 0.000 1.076 106 I HN 0.168 nan 8.210 nan 0.000 0.415 107 L N -0.224 120.975 121.223 -0.040 0.000 2.127 107 L HA -0.040 4.300 4.340 -0.000 0.000 0.203 107 L C 2.156 179.201 176.870 0.292 0.000 1.080 107 L CA 1.661 56.563 54.840 0.103 0.000 0.768 107 L CB -0.575 41.585 42.059 0.168 0.000 0.924 107 L HN -0.008 nan 8.230 nan 0.000 0.444 108 F N 0.653 120.614 119.950 0.017 0.000 2.095 108 F HA -0.072 4.455 4.527 0.000 0.000 0.298 108 F C -0.156 175.719 175.800 0.125 0.000 1.104 108 F CA 0.957 59.017 58.000 0.100 0.000 1.232 108 F CB -2.678 36.307 39.000 -0.025 0.000 0.987 108 F HN 0.173 nan 8.300 nan 0.000 0.475 109 P HA -0.119 nan 4.420 nan 0.000 0.216 109 P C 2.171 179.540 177.300 0.115 0.000 1.150 109 P CA 1.231 64.424 63.100 0.156 0.000 0.837 109 P CB 0.018 31.778 31.700 0.100 0.000 0.786 110 V N -0.765 119.201 119.914 0.087 0.000 2.427 110 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 110 V C 2.370 178.474 176.094 0.017 0.000 1.051 110 V CA 1.495 63.813 62.300 0.030 0.000 1.048 110 V CB -1.070 30.739 31.823 -0.023 0.000 0.666 110 V HN 0.067 nan 8.190 nan 0.000 0.456 111 L N -0.842 120.392 121.223 0.018 0.000 2.093 111 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 111 L C 2.419 179.304 176.870 0.024 0.000 1.085 111 L CA 1.064 55.864 54.840 -0.067 0.000 0.755 111 L CB -0.587 41.416 42.059 -0.094 0.000 0.904 111 L HN 0.346 nan 8.230 nan 0.000 0.435 112 L N 0.516 121.792 121.223 0.087 0.000 1.994 112 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 112 L C 2.589 179.492 176.870 0.054 0.000 1.071 112 L CA 1.930 56.814 54.840 0.073 0.000 0.745 112 L CB -0.675 41.465 42.059 0.135 0.000 0.892 112 L HN 0.140 nan 8.230 nan 0.000 0.431 113 K N -1.760 118.681 120.400 0.069 0.000 2.063 113 K HA -0.301 4.019 4.320 -0.000 0.000 0.208 113 K C 2.326 178.960 176.600 0.058 0.000 1.048 113 K CA 2.083 58.401 56.287 0.053 0.000 0.928 113 K CB -0.579 31.951 32.500 0.051 0.000 0.713 113 K HN 0.459 nan 8.250 nan 0.000 0.442 114 Y N 1.371 121.633 120.300 -0.063 0.000 2.224 114 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 114 Y C 2.188 178.044 175.900 -0.073 0.000 1.146 114 Y CA 2.074 60.126 58.100 -0.080 0.000 1.182 114 Y CB -0.027 38.355 38.460 -0.130 0.000 0.983 114 Y HN 0.022 nan 8.280 nan 0.000 0.524 115 K N 0.160 120.554 120.400 -0.010 0.000 2.103 115 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 115 K C 2.082 178.625 176.600 -0.095 0.000 1.052 115 K CA 1.596 57.836 56.287 -0.078 0.000 0.945 115 K CB -0.174 32.300 32.500 -0.044 0.000 0.722 115 K HN 0.420 nan 8.250 nan 0.000 0.443 116 Q N 0.323 120.088 119.800 -0.059 0.000 2.167 116 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 116 Q C 1.854 177.812 176.000 -0.069 0.000 0.970 116 Q CA 1.638 57.412 55.803 -0.049 0.000 0.855 116 Q CB -0.161 28.565 28.738 -0.020 0.000 0.911 116 Q HN 0.358 nan 8.270 nan 0.000 0.438 117 K N 1.312 121.655 120.400 -0.094 0.000 2.074 117 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 117 K C 1.204 177.733 176.600 -0.118 0.000 1.048 117 K CA 1.939 58.164 56.287 -0.104 0.000 0.926 117 K CB -0.120 32.301 32.500 -0.131 0.000 0.713 117 K HN 0.188 nan 8.250 nan 0.000 0.444 118 E N -0.459 119.647 120.200 -0.158 0.000 2.478 118 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 118 E C 0.960 177.510 176.600 -0.084 0.000 1.046 118 E CA 0.516 56.836 56.400 -0.132 0.000 0.870 118 E CB 0.092 29.694 29.700 -0.164 0.000 0.818 118 E HN 0.729 nan 8.360 nan 0.000 0.527 119 G N 0.960 109.719 108.800 -0.069 0.000 2.179 119 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 119 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 119 G C 0.322 175.198 174.900 -0.040 0.000 0.990 119 G CA 0.186 45.258 45.100 -0.046 0.000 0.646 119 G HN 0.176 nan 8.290 nan 0.000 0.517 120 K N -0.250 120.121 120.400 -0.049 0.000 2.760 120 K HA 0.708 5.028 4.320 -0.000 0.000 0.285 120 K C 1.412 177.992 176.600 -0.034 0.000 1.016 120 K CA -0.315 55.949 56.287 -0.039 0.000 1.087 120 K CB 0.254 32.726 32.500 -0.046 0.000 1.427 120 K HN 1.424 nan 8.250 nan 0.000 0.524 121 A N 0.645 123.446 122.820 -0.032 0.000 2.745 121 A HA -0.253 4.067 4.320 -0.000 0.000 0.296 121 A C 0.846 178.422 177.584 -0.012 0.000 1.500 121 A CA 1.458 53.477 52.037 -0.029 0.000 0.766 121 A CB -1.968 17.009 19.000 -0.037 0.000 1.030 121 A HN 0.722 nan 8.150 nan 0.000 0.489 122 K N -0.810 119.587 120.400 -0.005 0.000 2.103 122 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 122 K C 0.235 176.842 176.600 0.012 0.000 1.052 122 K CA 1.552 57.840 56.287 0.003 0.000 0.945 122 K CB -0.025 32.477 32.500 0.002 0.000 0.722 122 K HN 0.752 nan 8.250 nan 0.000 0.443 123 N N 1.146 119.858 118.700 0.019 0.000 2.841 123 N HA 0.146 4.886 4.740 -0.000 0.000 0.257 123 N C -2.843 172.680 175.510 0.022 0.000 1.396 123 N CA -1.262 51.808 53.050 0.032 0.000 0.823 123 N CB 1.444 39.965 38.487 0.056 0.000 1.162 123 N HN 0.002 nan 8.380 nan 0.000 0.503 124 P HA 0.129 nan 4.420 nan 0.000 0.276 124 P C -0.493 176.794 177.300 -0.022 0.000 1.230 124 P CA -0.253 62.837 63.100 -0.017 0.000 0.776 124 P CB 1.432 33.135 31.700 0.005 0.000 0.888 125 V N 0.748 120.608 119.914 -0.091 0.000 3.102 125 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 125 V C -1.325 174.726 176.094 -0.071 0.000 1.135 125 V CA -1.011 61.242 62.300 -0.078 0.000 1.022 125 V CB 2.041 33.697 31.823 -0.278 0.000 1.056 125 V HN 0.211 nan 8.190 nan 0.000 0.436 126 F N 1.562 121.462 119.950 -0.085 0.000 2.520 126 F HA 0.774 5.301 4.527 0.000 0.000 0.322 126 F C -0.074 175.797 175.800 0.118 0.000 1.103 126 F CA -0.766 57.239 58.000 0.009 0.000 0.926 126 F CB 2.046 41.069 39.000 0.038 0.000 1.154 126 F HN 0.422 nan 8.300 nan 0.000 0.453 127 I N 2.043 122.777 120.570 0.274 0.000 2.433 127 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 127 I C -0.344 175.878 176.117 0.175 0.000 1.001 127 I CA -0.338 61.099 61.300 0.228 0.000 1.119 127 I CB 1.973 40.051 38.000 0.130 0.000 1.289 127 I HN 0.478 nan 8.210 nan 0.000 0.438 128 S N 3.111 118.790 115.700 -0.035 0.000 2.627 128 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 128 S C 0.746 175.089 174.600 -0.429 0.000 1.127 128 S CA -0.806 57.231 58.200 -0.272 0.000 0.863 128 S CB 1.266 63.950 63.200 -0.861 0.000 1.121 128 S HN 0.737 nan 8.310 nan 0.000 0.479 129 N N 1.391 119.475 118.700 -1.028 0.000 2.069 129 N HA -0.045 4.695 4.740 -0.000 0.000 0.191 129 N C -0.170 175.176 175.510 -0.274 0.000 1.031 129 N CA 1.574 54.071 53.050 -0.922 0.000 0.852 129 N CB -0.325 37.528 38.487 -1.057 0.000 1.018 129 N HN 0.439 nan 8.380 nan 0.000 0.423 130 F N 0.079 119.847 119.950 -0.303 0.000 2.767 130 F HA 0.237 4.764 4.527 -0.000 0.000 0.341 130 F C -1.238 174.541 175.800 -0.036 0.000 1.192 130 F CA -1.003 56.939 58.000 -0.096 0.000 1.127 130 F CB 0.478 39.466 39.000 -0.021 0.000 1.388 130 F HN -0.074 nan 8.300 nan 0.000 0.574 131 H N 5.026 124.294 119.070 0.329 0.000 2.929 131 H HA 0.205 4.761 4.556 -0.000 0.000 0.317 131 H C -0.053 175.525 175.328 0.417 0.000 1.031 131 H CA 0.529 56.762 56.048 0.308 0.000 1.466 131 H CB 0.456 30.318 29.762 0.165 0.000 1.482 131 H HN 0.458 nan 8.280 nan 0.000 0.561 132 F N 2.461 122.603 119.950 0.320 0.000 2.485 132 F HA -0.046 4.481 4.527 -0.000 0.000 0.327 132 F C 1.043 176.982 175.800 0.231 0.000 1.203 132 F CA -0.558 57.585 58.000 0.238 0.000 1.295 132 F CB 0.688 39.791 39.000 0.173 0.000 1.191 132 F HN 0.581 nan 8.300 nan 0.000 0.588 133 D N 0.456 120.290 120.400 -0.943 0.000 2.104 133 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 133 D C 2.295 178.422 176.300 -0.288 0.000 0.994 133 D CA 2.587 56.245 54.000 -0.570 0.000 0.830 133 D CB -0.910 39.492 40.800 -0.663 0.000 0.959 133 D HN 0.725 nan 8.370 nan 0.000 0.452 134 T N -1.732 112.677 114.554 -0.242 0.000 2.777 134 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 134 T C 2.012 176.820 174.700 0.180 0.000 1.040 134 T CA 1.864 64.017 62.100 0.088 0.000 1.141 134 T CB -0.953 68.082 68.868 0.278 0.000 0.868 134 T HN 0.044 nan 8.240 nan 0.000 0.444 135 T N 2.566 117.287 114.554 0.279 0.000 2.665 135 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 135 T C 2.461 177.311 174.700 0.250 0.000 1.035 135 T CA 1.522 63.827 62.100 0.342 0.000 1.151 135 T CB -0.959 68.199 68.868 0.484 0.000 0.862 135 T HN 0.617 nan 8.240 nan 0.000 0.438 136 A N 1.497 124.389 122.820 0.119 0.000 1.930 136 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 136 A C 2.703 180.232 177.584 -0.091 0.000 1.175 136 A CA 1.753 53.739 52.037 -0.086 0.000 0.627 136 A CB -1.153 17.803 19.000 -0.074 0.000 0.815 136 A HN 0.534 nan 8.150 nan 0.000 0.443 137 A N -1.048 121.727 122.820 -0.075 0.000 1.908 137 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 137 A C 2.065 179.532 177.584 -0.194 0.000 1.181 137 A CA 1.646 53.594 52.037 -0.149 0.000 0.627 137 A CB -0.938 17.947 19.000 -0.191 0.000 0.818 137 A HN 0.665 nan 8.150 nan 0.000 0.445 138 H N -0.976 118.086 119.070 -0.012 0.000 2.423 138 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 138 H C 2.310 177.635 175.328 -0.006 0.000 1.075 138 H CA 1.542 57.594 56.048 0.007 0.000 1.342 138 H CB -0.248 29.510 29.762 -0.008 0.000 1.395 138 H HN 0.302 nan 8.280 nan 0.000 0.530 139 V N 1.194 121.102 119.914 -0.010 0.000 2.295 139 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 139 V C 2.149 178.183 176.094 -0.100 0.000 1.049 139 V CA 1.828 63.977 62.300 -0.251 0.000 1.024 139 V CB -0.294 31.238 31.823 -0.486 0.000 0.648 139 V HN 0.421 nan 8.190 nan 0.000 0.447 140 E N -0.242 119.902 120.200 -0.093 0.000 2.106 140 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 140 E C 2.192 178.772 176.600 -0.033 0.000 0.984 140 E CA 0.933 57.297 56.400 -0.061 0.000 0.806 140 E CB -0.142 29.512 29.700 -0.077 0.000 0.750 140 E HN 0.491 nan 8.360 nan 0.000 0.458 141 L N 1.125 122.326 121.223 -0.037 0.000 2.201 141 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 141 L C 1.484 178.369 176.870 0.025 0.000 1.105 141 L CA 0.608 55.436 54.840 -0.020 0.000 0.775 141 L CB -0.136 41.897 42.059 -0.045 0.000 0.913 141 L HN 0.119 nan 8.230 nan 0.000 0.440 142 N N 0.448 119.178 118.700 0.050 0.000 2.322 142 N HA 0.052 4.792 4.740 -0.000 0.000 0.216 142 N C 1.038 176.589 175.510 0.067 0.000 1.144 142 N CA 0.807 53.903 53.050 0.077 0.000 0.830 142 N CB 0.620 39.183 38.487 0.127 0.000 1.034 142 N HN 0.369 nan 8.380 nan 0.000 0.484 143 G N 0.672 109.496 108.800 0.040 0.000 2.225 143 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 143 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 143 G C 0.197 175.124 174.900 0.045 0.000 1.024 143 G CA 0.236 45.356 45.100 0.034 0.000 0.784 143 G HN 0.404 nan 8.290 nan 0.000 0.507 144 C N -0.884 118.450 119.300 0.057 0.000 2.505 144 C HA 0.802 5.262 4.460 -0.000 0.000 0.358 144 C C 0.618 175.626 174.990 0.030 0.000 1.226 144 C CA -1.067 58.002 59.018 0.084 0.000 1.900 144 C CB 1.808 29.686 27.740 0.230 0.000 2.306 144 C HN 0.486 nan 8.230 nan 0.000 0.512 145 K N 0.855 121.271 120.400 0.026 0.000 2.159 145 K HA 0.630 4.950 4.320 -0.000 0.000 0.266 145 K C -0.578 175.995 176.600 -0.045 0.000 0.975 145 K CA 0.062 56.332 56.287 -0.028 0.000 0.865 145 K CB 1.424 33.898 32.500 -0.044 0.000 1.087 145 K HN 0.801 nan 8.250 nan 0.000 0.446 146 A N 4.498 127.238 122.820 -0.133 0.000 2.253 146 A HA 0.446 4.766 4.320 -0.000 0.000 0.316 146 A C -0.451 177.080 177.584 -0.089 0.000 1.327 146 A CA -0.591 51.276 52.037 -0.283 0.000 0.917 146 A CB -0.147 18.519 19.000 -0.557 0.000 1.162 146 A HN 0.707 nan 8.150 nan 0.000 0.535 147 I N 3.016 123.638 120.570 0.086 0.000 2.377 147 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 147 I C -0.589 175.585 176.117 0.095 0.000 0.987 147 I CA -0.676 60.661 61.300 0.062 0.000 1.185 147 I CB 1.745 39.760 38.000 0.027 0.000 1.341 147 I HN 0.543 nan 8.210 nan 0.000 0.455 148 N N 7.604 126.261 118.700 -0.071 0.000 2.424 148 N HA 0.454 5.194 4.740 -0.000 0.000 0.271 148 N C -0.338 175.078 175.510 -0.157 0.000 0.985 148 N CA -0.342 52.555 53.050 -0.255 0.000 0.921 148 N CB 2.025 40.035 38.487 -0.795 0.000 1.149 148 N HN 0.562 nan 8.380 nan 0.000 0.492 149 I N -0.810 119.704 120.570 -0.093 0.000 3.061 149 I HA 0.313 4.483 4.170 -0.000 0.000 0.341 149 I C 0.015 176.141 176.117 0.015 0.000 1.457 149 I CA -0.763 60.544 61.300 0.012 0.000 0.921 149 I CB 0.815 38.868 38.000 0.088 0.000 1.845 149 I HN 0.020 nan 8.210 nan 0.000 0.535 150 V N 1.678 121.595 119.914 0.006 0.000 2.843 150 V HA 0.142 4.262 4.120 -0.000 0.000 0.305 150 V C 1.185 177.289 176.094 0.016 0.000 1.065 150 V CA 0.617 62.909 62.300 -0.013 0.000 1.116 150 V CB 1.436 33.283 31.823 0.040 0.000 0.968 150 V HN 0.710 nan 8.190 nan 0.000 0.487 151 T N 4.168 118.716 114.554 -0.011 0.000 2.923 151 T HA -0.046 4.304 4.350 -0.000 0.000 0.320 151 T C 1.261 175.940 174.700 -0.035 0.000 1.074 151 T CA 0.866 62.969 62.100 0.005 0.000 1.131 151 T CB 0.280 69.148 68.868 -0.001 0.000 1.058 151 T HN 0.944 nan 8.240 nan 0.000 0.535 152 E N 2.779 123.021 120.200 0.071 0.000 2.418 152 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 152 E C 1.767 178.400 176.600 0.055 0.000 1.026 152 E CA 0.577 57.080 56.400 0.172 0.000 0.862 152 E CB 0.022 29.852 29.700 0.217 0.000 0.799 152 E HN 0.717 nan 8.360 nan 0.000 0.518 153 K N 1.188 121.576 120.400 -0.020 0.000 2.152 153 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 153 K C 2.235 178.755 176.600 -0.133 0.000 1.048 153 K CA 1.177 57.436 56.287 -0.046 0.000 0.933 153 K CB -0.196 32.277 32.500 -0.045 0.000 0.721 153 K HN 0.162 nan 8.250 nan 0.000 0.447 154 A N 0.701 123.343 122.820 -0.297 0.000 2.019 154 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 154 A C 1.527 178.867 177.584 -0.407 0.000 1.164 154 A CA 1.229 53.001 52.037 -0.442 0.000 0.644 154 A CB -0.517 18.072 19.000 -0.685 0.000 0.805 154 A HN 0.225 nan 8.150 nan 0.000 0.449 155 F N -0.199 119.774 119.950 0.038 0.000 2.797 155 F HA 0.151 4.678 4.527 -0.000 0.000 0.302 155 F C 0.632 176.457 175.800 0.042 0.000 1.130 155 F CA -0.378 57.645 58.000 0.039 0.000 1.387 155 F CB -0.031 38.987 39.000 0.032 0.000 1.107 155 F HN 0.094 nan 8.300 nan 0.000 0.577 156 D N -0.275 120.208 120.400 0.138 0.000 2.524 156 D HA 0.141 4.781 4.640 -0.000 0.000 0.222 156 D C 1.269 177.625 176.300 0.093 0.000 1.142 156 D CA 0.178 54.243 54.000 0.109 0.000 0.973 156 D CB 0.530 41.377 40.800 0.079 0.000 1.025 156 D HN -0.110 nan 8.370 nan 0.000 0.519 157 S N 2.137 117.917 115.700 0.134 0.000 2.380 157 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 157 S C 1.454 176.134 174.600 0.134 0.000 1.050 157 S CA 1.429 59.721 58.200 0.153 0.000 1.100 157 S CB 0.002 63.328 63.200 0.208 0.000 0.984 157 S HN 0.604 nan 8.310 nan 0.000 0.434 158 E N 0.023 120.296 120.200 0.123 0.000 2.435 158 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 158 E C -0.056 176.643 176.600 0.166 0.000 1.029 158 E CA 0.299 56.773 56.400 0.123 0.000 0.865 158 E CB 0.145 29.883 29.700 0.064 0.000 0.833 158 E HN 0.288 nan 8.360 nan 0.000 0.510 159 T N 1.050 115.687 114.554 0.138 0.000 2.743 159 T HA 0.075 4.425 4.350 -0.000 0.000 0.293 159 T C -0.532 174.254 174.700 0.143 0.000 0.945 159 T CA -0.411 61.777 62.100 0.146 0.000 1.030 159 T CB 0.235 69.159 68.868 0.092 0.000 0.912 159 T HN 0.054 nan 8.240 nan 0.000 0.483 160 Y N 3.279 123.649 120.300 0.117 0.000 2.610 160 Y HA 0.256 4.806 4.550 -0.000 0.000 0.332 160 Y C 0.298 176.159 175.900 -0.064 0.000 1.201 160 Y CA 0.131 58.233 58.100 0.003 0.000 1.465 160 Y CB 0.458 38.937 38.460 0.032 0.000 1.283 160 Y HN 0.704 nan 8.280 nan 0.000 0.563 161 D N 3.499 123.349 120.400 -0.918 0.000 2.837 161 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 161 D C -0.351 175.343 176.300 -1.010 0.000 1.236 161 D CA -0.513 53.110 54.000 -0.628 0.000 0.838 161 D CB 1.356 41.985 40.800 -0.284 0.000 1.647 161 D HN 0.520 nan 8.370 nan 0.000 0.486 162 D N 1.855 121.819 120.400 -0.727 0.000 2.224 162 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 162 D C -0.035 175.593 176.300 -1.120 0.000 0.965 162 D CA 0.996 54.397 54.000 -0.998 0.000 0.852 162 D CB 0.189 40.255 40.800 -1.224 0.000 0.947 162 D HN 0.477 nan 8.370 nan 0.000 0.494 163 W N 0.656 121.822 121.300 -0.224 0.000 1.683 163 W HA 0.346 5.006 4.660 -0.000 0.000 0.295 163 W C 0.795 177.201 176.519 -0.188 0.000 0.865 163 W CA -0.659 56.580 57.345 -0.177 0.000 2.079 163 W CB 0.223 29.632 29.460 -0.086 0.000 2.263 163 W HN -0.338 nan 8.180 nan 0.000 0.427 164 K N 0.311 120.634 120.400 -0.128 0.000 2.555 164 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 164 K C 1.718 178.242 176.600 -0.127 0.000 1.032 164 K CA 0.758 56.952 56.287 -0.156 0.000 1.004 164 K CB 0.196 32.541 32.500 -0.257 0.000 0.804 164 K HN 0.498 nan 8.250 nan 0.000 0.496 165 G N 0.514 109.283 108.800 -0.051 0.000 3.126 165 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.224 165 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.224 165 G C -0.077 174.807 174.900 -0.026 0.000 1.142 165 G CA -0.315 44.754 45.100 -0.053 0.000 0.759 165 G HN 0.118 nan 8.290 nan 0.000 0.550 166 D N 0.320 120.741 120.400 0.035 0.000 2.419 166 D HA 0.144 4.784 4.640 -0.000 0.000 0.236 166 D C 0.037 176.384 176.300 0.080 0.000 1.165 166 D CA 0.121 54.170 54.000 0.082 0.000 0.882 166 D CB 0.560 41.414 40.800 0.090 0.000 1.201 166 D HN -0.006 nan 8.370 nan 0.000 0.443 167 F N 0.787 120.730 119.950 -0.013 0.000 2.418 167 F HA 0.059 4.586 4.527 -0.000 0.000 0.341 167 F C 1.300 177.098 175.800 -0.002 0.000 1.120 167 F CA -0.280 57.717 58.000 -0.004 0.000 1.232 167 F CB 0.497 39.487 39.000 -0.016 0.000 1.175 167 F HN 0.101 nan 8.300 nan 0.000 0.569 168 D N 3.995 124.512 120.400 0.195 0.000 2.344 168 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 168 D C 1.212 177.585 176.300 0.122 0.000 1.255 168 D CA 0.033 54.109 54.000 0.127 0.000 0.894 168 D CB 0.463 41.326 40.800 0.105 0.000 1.067 168 D HN 0.298 nan 8.370 nan 0.000 0.492 169 I N 3.584 124.201 120.570 0.079 0.000 2.361 169 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 169 I C 1.936 178.068 176.117 0.025 0.000 1.133 169 I CA 0.880 62.199 61.300 0.032 0.000 1.413 169 I CB -0.452 37.546 38.000 -0.003 0.000 1.073 169 I HN 0.284 nan 8.210 nan 0.000 0.424 170 K N 1.358 121.779 120.400 0.035 0.000 2.025 170 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 170 K C 2.015 178.635 176.600 0.033 0.000 1.049 170 K CA 1.157 57.461 56.287 0.028 0.000 0.933 170 K CB -0.283 32.235 32.500 0.031 0.000 0.714 170 K HN 0.211 nan 8.250 nan 0.000 0.438 171 K N 0.230 120.662 120.400 0.052 0.000 2.147 171 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 171 K C 1.910 178.545 176.600 0.058 0.000 1.049 171 K CA 0.843 57.165 56.287 0.058 0.000 0.936 171 K CB -0.232 32.313 32.500 0.075 0.000 0.722 171 K HN 0.012 nan 8.250 nan 0.000 0.446 172 L N 1.986 123.245 121.223 0.059 0.000 1.994 172 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 172 L C 1.841 178.701 176.870 -0.017 0.000 1.071 172 L CA 1.882 56.742 54.840 0.033 0.000 0.745 172 L CB -0.303 41.755 42.059 -0.003 0.000 0.892 172 L HN -0.046 nan 8.230 nan 0.000 0.431 173 K N -0.470 119.916 120.400 -0.023 0.000 2.097 173 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 173 K C 1.968 178.552 176.600 -0.027 0.000 1.049 173 K CA 1.836 58.100 56.287 -0.039 0.000 0.933 173 K CB -0.177 32.314 32.500 -0.015 0.000 0.717 173 K HN 0.472 nan 8.250 nan 0.000 0.442 174 E N 0.521 120.719 120.200 -0.003 0.000 2.077 174 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 174 E C 1.837 178.442 176.600 0.007 0.000 0.989 174 E CA 0.837 57.237 56.400 0.001 0.000 0.800 174 E CB -0.036 29.671 29.700 0.011 0.000 0.746 174 E HN 0.292 nan 8.360 nan 0.000 0.452 175 N N 0.682 119.406 118.700 0.040 0.000 2.188 175 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 175 N C 1.961 177.531 175.510 0.100 0.000 1.018 175 N CA 0.817 53.940 53.050 0.122 0.000 0.858 175 N CB 0.015 38.589 38.487 0.144 0.000 0.989 175 N HN 0.179 nan 8.380 nan 0.000 0.426 176 I N 1.232 121.792 120.570 -0.018 0.000 2.226 176 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 176 I C 2.454 178.533 176.117 -0.064 0.000 1.100 176 I CA 0.832 62.070 61.300 -0.104 0.000 1.374 176 I CB -0.305 37.501 38.000 -0.323 0.000 1.057 176 I HN 0.054 nan 8.210 nan 0.000 0.413 177 A N 0.079 122.868 122.820 -0.051 0.000 1.898 177 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 177 A C 2.331 179.888 177.584 -0.045 0.000 1.181 177 A CA 1.742 53.762 52.037 -0.029 0.000 0.620 177 A CB -0.698 18.291 19.000 -0.019 0.000 0.819 177 A HN 0.504 nan 8.150 nan 0.000 0.442 178 Q N -1.350 118.404 119.800 -0.077 0.000 2.046 178 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 178 Q C 1.857 177.695 176.000 -0.270 0.000 0.975 178 Q CA 1.621 57.313 55.803 -0.184 0.000 0.836 178 Q CB -0.189 28.390 28.738 -0.265 0.000 0.896 178 Q HN 0.828 nan 8.270 nan 0.000 0.428 179 H N -1.202 117.852 119.070 -0.027 0.000 2.520 179 H HA 0.218 4.774 4.556 -0.000 0.000 0.279 179 H C 0.648 175.960 175.328 -0.027 0.000 0.990 179 H CA 0.973 57.006 56.048 -0.025 0.000 1.288 179 H CB 0.737 30.483 29.762 -0.026 0.000 1.446 179 H HN 0.412 nan 8.280 nan 0.000 0.538 180 G N -0.011 108.826 108.800 0.063 0.000 2.895 180 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 180 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 180 G C 0.868 175.782 174.900 0.025 0.000 1.108 180 G CA 0.022 45.142 45.100 0.034 0.000 0.761 180 G HN 0.438 nan 8.290 nan 0.000 0.611 181 A N 1.105 123.936 122.820 0.020 0.000 1.978 181 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 181 A C 2.044 179.633 177.584 0.007 0.000 1.170 181 A CA 2.504 54.549 52.037 0.013 0.000 0.636 181 A CB -0.294 18.774 19.000 0.113 0.000 0.810 181 A HN 0.775 nan 8.150 nan 0.000 0.448 182 D N 0.091 120.498 120.400 0.012 0.000 2.218 182 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 182 D C 1.187 177.476 176.300 -0.018 0.000 0.976 182 D CA 0.861 54.858 54.000 -0.005 0.000 0.853 182 D CB -0.223 40.575 40.800 -0.002 0.000 0.939 182 D HN 0.408 nan 8.370 nan 0.000 0.481 183 N N 0.127 118.822 118.700 -0.010 0.000 2.280 183 N HA 0.010 4.750 4.740 -0.000 0.000 0.192 183 N C -0.026 175.437 175.510 -0.077 0.000 1.109 183 N CA 0.032 53.069 53.050 -0.021 0.000 0.855 183 N CB 0.993 39.498 38.487 0.030 0.000 0.974 183 N HN 0.133 nan 8.380 nan 0.000 0.482 184 I N 1.924 122.441 120.570 -0.088 0.000 2.291 184 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 184 I C 1.686 177.669 176.117 -0.223 0.000 1.064 184 I CA -0.195 61.014 61.300 -0.153 0.000 1.269 184 I CB 0.392 38.324 38.000 -0.113 0.000 1.418 184 I HN -0.253 nan 8.210 nan 0.000 0.485 185 V N 5.570 125.237 119.914 -0.411 0.000 2.343 185 V HA -0.027 4.093 4.120 -0.000 0.000 0.247 185 V C 1.078 176.880 176.094 -0.486 0.000 1.051 185 V CA 1.788 63.768 62.300 -0.532 0.000 1.036 185 V CB -0.433 30.844 31.823 -0.910 0.000 0.654 185 V HN 0.906 nan 8.190 nan 0.000 0.451 186 A N -1.443 121.007 122.820 -0.616 0.000 2.586 186 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 186 A C -1.414 176.115 177.584 -0.092 0.000 1.062 186 A CA -0.568 51.332 52.037 -0.229 0.000 0.666 186 A CB 1.006 19.947 19.000 -0.100 0.000 1.281 186 A HN 0.089 nan 8.150 nan 0.000 0.421 187 I N 0.924 121.523 120.570 0.050 0.000 2.359 187 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 187 I C -0.695 175.546 176.117 0.207 0.000 0.987 187 I CA -0.843 60.531 61.300 0.123 0.000 1.225 187 I CB 1.913 39.948 38.000 0.057 0.000 1.366 187 I HN 0.325 nan 8.210 nan 0.000 0.466 188 V N 5.321 125.382 119.914 0.245 0.000 2.328 188 V HA 0.234 4.354 4.120 -0.000 0.000 0.278 188 V C 0.056 176.298 176.094 0.246 0.000 1.021 188 V CA -0.461 61.978 62.300 0.232 0.000 0.838 188 V CB 1.136 33.067 31.823 0.180 0.000 0.999 188 V HN 0.714 nan 8.190 nan 0.000 0.447 189 S N 3.562 119.436 115.700 0.290 0.000 2.400 189 S HA 0.264 4.734 4.470 -0.000 0.000 0.295 189 S C 0.499 175.187 174.600 0.147 0.000 1.113 189 S CA -0.337 58.054 58.200 0.320 0.000 1.064 189 S CB 0.390 63.777 63.200 0.312 0.000 0.990 189 S HN 0.783 nan 8.310 nan 0.000 0.502 190 T N 3.817 118.406 114.554 0.058 0.000 2.729 190 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 190 T C 0.206 174.947 174.700 0.069 0.000 0.928 190 T CA -0.574 61.568 62.100 0.069 0.000 1.045 190 T CB 0.191 69.098 68.868 0.065 0.000 0.902 190 T HN 0.485 nan 8.240 nan 0.000 0.500 191 V N 1.452 121.424 119.914 0.096 0.000 2.540 191 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 191 V C 0.532 176.710 176.094 0.140 0.000 1.035 191 V CA -1.191 61.181 62.300 0.120 0.000 0.873 191 V CB 0.999 32.902 31.823 0.132 0.000 0.992 191 V HN 0.891 nan 8.190 nan 0.000 0.428 192 T N 0.751 115.388 114.554 0.138 0.000 2.701 192 T HA 0.122 4.472 4.350 -0.000 0.000 0.303 192 T C 0.480 175.229 174.700 0.081 0.000 1.030 192 T CA -0.000 62.183 62.100 0.139 0.000 1.010 192 T CB 0.930 69.912 68.868 0.189 0.000 1.007 192 T HN 1.196 nan 8.240 nan 0.000 0.532 193 C N 3.161 122.490 119.300 0.049 0.000 2.459 193 C HA 0.290 4.750 4.460 -0.000 0.000 0.358 193 C C 1.896 176.893 174.990 0.013 0.000 1.162 193 C CA -0.528 58.499 59.018 0.015 0.000 1.559 193 C CB -2.345 25.376 27.740 -0.032 0.000 2.132 193 C HN 1.043 nan 8.230 nan 0.000 0.536 194 N N 2.850 121.587 118.700 0.063 0.000 2.025 194 N HA -0.131 4.609 4.740 -0.000 0.000 0.194 194 N C 1.844 177.417 175.510 0.104 0.000 1.044 194 N CA 2.481 55.614 53.050 0.138 0.000 0.851 194 N CB 0.056 38.623 38.487 0.135 0.000 1.036 194 N HN 0.683 nan 8.380 nan 0.000 0.422 195 S N -0.547 115.138 115.700 -0.026 0.000 2.442 195 S HA 0.021 4.491 4.470 -0.000 0.000 0.236 195 S C 1.631 175.967 174.600 -0.440 0.000 1.007 195 S CA 0.856 58.876 58.200 -0.299 0.000 0.965 195 S CB -0.337 62.351 63.200 -0.853 0.000 0.773 195 S HN 0.595 nan 8.310 nan 0.000 0.504 196 A N 0.407 123.005 122.820 -0.370 0.000 2.251 196 A HA 0.534 4.854 4.320 -0.000 0.000 0.209 196 A C 1.423 178.699 177.584 -0.512 0.000 1.187 196 A CA 0.524 52.351 52.037 -0.350 0.000 0.823 196 A CB -0.505 18.332 19.000 -0.270 0.000 0.846 196 A HN 0.812 nan 8.150 nan 0.000 0.486 197 G N -2.329 106.005 108.800 -0.777 0.000 2.141 197 G HA2 0.275 4.235 3.960 -0.000 0.000 0.164 197 G HA3 0.275 4.235 3.960 -0.000 0.000 0.164 197 G C 1.139 175.780 174.900 -0.432 0.000 1.009 197 G CA 0.325 44.584 45.100 -1.402 0.000 0.677 197 G HN 1.979 nan 8.290 nan 0.000 0.508 198 G N -1.024 107.758 108.800 -0.031 0.000 2.246 198 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.273 198 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.273 198 G C 0.201 175.124 174.900 0.038 0.000 1.055 198 G CA 0.838 46.076 45.100 0.229 0.000 0.851 198 G HN 1.005 nan 8.290 nan 0.000 0.500 199 Q N 0.147 119.882 119.800 -0.109 0.000 2.259 199 Q HA 0.402 4.742 4.340 -0.000 0.000 0.249 199 Q C -2.050 173.887 176.000 -0.105 0.000 0.914 199 Q CA -1.830 53.846 55.803 -0.213 0.000 0.904 199 Q CB 1.707 30.290 28.738 -0.258 0.000 1.213 199 Q HN 0.335 nan 8.270 nan 0.000 0.428 200 P HA 0.122 nan 4.420 nan 0.000 0.274 200 P C -0.537 176.887 177.300 0.208 0.000 1.237 200 P CA -0.271 62.900 63.100 0.118 0.000 0.793 200 P CB 0.746 32.576 31.700 0.218 0.000 0.977 201 V N 1.528 121.563 119.914 0.201 0.000 2.417 201 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 201 V C 0.973 177.051 176.094 -0.027 0.000 1.024 201 V CA -0.454 61.912 62.300 0.110 0.000 0.861 201 V CB 1.095 32.971 31.823 0.088 0.000 0.985 201 V HN 0.733 nan 8.190 nan 0.000 0.436 202 S N 4.747 120.220 115.700 -0.379 0.000 2.600 202 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 202 S C 1.028 175.325 174.600 -0.505 0.000 1.325 202 S CA -0.210 57.385 58.200 -1.008 0.000 1.002 202 S CB 0.800 62.869 63.200 -1.886 0.000 0.921 202 S HN 0.662 nan 8.310 nan 0.000 0.554 203 M N 2.447 121.791 119.600 -0.427 0.000 2.159 203 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 203 M C 2.213 178.368 176.300 -0.242 0.000 1.063 203 M CA 2.306 57.480 55.300 -0.209 0.000 1.110 203 M CB -1.091 31.469 32.600 -0.067 0.000 1.374 203 M HN 0.943 nan 8.290 nan 0.000 0.411 204 S N -0.723 114.813 115.700 -0.273 0.000 2.406 204 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 204 S C 1.970 176.412 174.600 -0.263 0.000 1.020 204 S CA 1.330 59.385 58.200 -0.241 0.000 0.965 204 S CB -1.064 62.026 63.200 -0.183 0.000 0.798 204 S HN 0.710 nan 8.310 nan 0.000 0.488 205 N N 1.566 120.105 118.700 -0.268 0.000 2.135 205 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 205 N C 1.876 177.265 175.510 -0.201 0.000 1.027 205 N CA 1.355 54.294 53.050 -0.186 0.000 0.849 205 N CB -0.289 38.129 38.487 -0.116 0.000 1.002 205 N HN 0.435 nan 8.380 nan 0.000 0.425 206 L N 1.372 122.476 121.223 -0.199 0.000 2.013 206 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 206 L C 2.739 179.380 176.870 -0.382 0.000 1.073 206 L CA 1.446 56.174 54.840 -0.188 0.000 0.753 206 L CB -0.466 41.537 42.059 -0.092 0.000 0.890 206 L HN 0.236 nan 8.230 nan 0.000 0.432 207 K N 0.310 120.285 120.400 -0.708 0.000 2.026 207 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 207 K C 2.087 178.437 176.600 -0.417 0.000 1.048 207 K CA 1.825 57.481 56.287 -1.051 0.000 0.929 207 K CB -0.030 31.878 32.500 -0.986 0.000 0.713 207 K HN 0.251 nan 8.250 nan 0.000 0.439 208 E N -0.032 119.988 120.200 -0.301 0.000 2.051 208 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 208 E C 1.851 178.334 176.600 -0.194 0.000 0.991 208 E CA 1.489 57.773 56.400 -0.195 0.000 0.799 208 E CB 0.058 29.663 29.700 -0.158 0.000 0.748 208 E HN 0.141 nan 8.360 nan 0.000 0.449 209 V N 0.519 120.271 119.914 -0.270 0.000 2.324 209 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 209 V C 2.135 178.107 176.094 -0.204 0.000 1.060 209 V CA 2.173 64.256 62.300 -0.362 0.000 1.042 209 V CB -0.717 30.668 31.823 -0.729 0.000 0.650 209 V HN 0.436 nan 8.190 nan 0.000 0.450 210 Y N 1.002 121.162 120.300 -0.234 0.000 2.163 210 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 210 Y C 2.540 178.392 175.900 -0.079 0.000 1.136 210 Y CA 2.058 60.088 58.100 -0.116 0.000 1.147 210 Y CB -0.259 38.209 38.460 0.014 0.000 0.987 210 Y HN 0.347 nan 8.280 nan 0.000 0.509 211 E N 0.054 120.219 120.200 -0.057 0.000 2.085 211 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 211 E C 2.232 178.757 176.600 -0.125 0.000 0.994 211 E CA 1.847 58.189 56.400 -0.097 0.000 0.801 211 E CB -0.293 29.380 29.700 -0.045 0.000 0.743 211 E HN 0.527 nan 8.360 nan 0.000 0.453 212 I N 0.786 121.294 120.570 -0.103 0.000 2.179 212 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 212 I C 2.529 178.633 176.117 -0.022 0.000 1.088 212 I CA 0.988 62.264 61.300 -0.039 0.000 1.357 212 I CB -0.344 37.617 38.000 -0.065 0.000 1.051 212 I HN 0.113 nan 8.210 nan 0.000 0.409 213 A N 0.661 123.398 122.820 -0.137 0.000 1.908 213 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 213 A C 2.200 179.685 177.584 -0.166 0.000 1.181 213 A CA 1.603 53.553 52.037 -0.144 0.000 0.627 213 A CB -0.354 18.525 19.000 -0.202 0.000 0.818 213 A HN 0.242 nan 8.150 nan 0.000 0.445 214 K N -0.229 119.985 120.400 -0.310 0.000 2.365 214 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 214 K C 1.931 178.442 176.600 -0.148 0.000 1.045 214 K CA 0.980 57.099 56.287 -0.280 0.000 0.962 214 K CB -0.259 32.012 32.500 -0.383 0.000 0.759 214 K HN 0.696 nan 8.250 nan 0.000 0.469 215 Q N -0.268 119.465 119.800 -0.112 0.000 2.123 215 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 215 Q C 0.887 176.744 176.000 -0.239 0.000 0.966 215 Q CA 1.235 56.943 55.803 -0.157 0.000 0.845 215 Q CB -0.012 28.629 28.738 -0.161 0.000 0.907 215 Q HN 0.500 nan 8.270 nan 0.000 0.439 216 H N -1.527 117.494 119.070 -0.082 0.000 2.526 216 H HA 0.229 4.785 4.556 -0.000 0.000 0.274 216 H C 0.711 176.006 175.328 -0.055 0.000 0.999 216 H CA 0.517 56.529 56.048 -0.060 0.000 1.157 216 H CB 0.574 30.303 29.762 -0.055 0.000 1.407 216 H HN 0.394 nan 8.280 nan 0.000 0.568 217 G N 1.017 109.825 108.800 0.012 0.000 2.225 217 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 217 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 217 G C 0.062 174.985 174.900 0.039 0.000 1.024 217 G CA 0.240 45.348 45.100 0.013 0.000 0.784 217 G HN 0.388 nan 8.290 nan 0.000 0.507 218 I N -0.329 120.252 120.570 0.017 0.000 2.440 218 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 218 I C 0.643 176.786 176.117 0.043 0.000 0.995 218 I CA -1.043 60.274 61.300 0.027 0.000 1.306 218 I CB 0.939 38.929 38.000 -0.017 0.000 1.407 218 I HN 0.073 nan 8.210 nan 0.000 0.501 219 F N 6.433 126.361 119.950 -0.038 0.000 2.456 219 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 219 F C -0.158 175.651 175.800 0.016 0.000 1.095 219 F CA -0.115 57.880 58.000 -0.007 0.000 1.216 219 F CB 0.783 39.775 39.000 -0.013 0.000 1.125 219 F HN 0.015 nan 8.300 nan 0.000 0.549 220 V N 6.811 126.544 119.914 -0.302 0.000 2.417 220 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 220 V C -0.624 175.437 176.094 -0.055 0.000 1.024 220 V CA -0.825 61.443 62.300 -0.053 0.000 0.861 220 V CB 1.504 33.382 31.823 0.092 0.000 0.985 220 V HN 0.529 nan 8.190 nan 0.000 0.436 221 V N 5.766 125.776 119.914 0.159 0.000 2.459 221 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 221 V C -0.046 176.166 176.094 0.197 0.000 1.029 221 V CA -0.562 61.881 62.300 0.239 0.000 0.874 221 V CB 1.679 33.740 31.823 0.397 0.000 0.985 221 V HN 0.903 nan 8.190 nan 0.000 0.438 222 M N 4.669 124.366 119.600 0.162 0.000 2.069 222 M HA 0.327 4.807 4.480 -0.000 0.000 0.349 222 M C -0.210 176.174 176.300 0.141 0.000 1.194 222 M CA -0.204 55.161 55.300 0.109 0.000 1.081 222 M CB 0.474 33.067 32.600 -0.012 0.000 1.500 222 M HN 0.686 nan 8.290 nan 0.000 0.438 223 D N 2.703 123.195 120.400 0.154 0.000 2.346 223 D HA 0.097 4.737 4.640 -0.000 0.000 0.260 223 D C -0.559 175.803 176.300 0.104 0.000 1.252 223 D CA 0.307 54.389 54.000 0.137 0.000 0.895 223 D CB 0.705 41.607 40.800 0.170 0.000 1.097 223 D HN 0.638 nan 8.370 nan 0.000 0.489 224 S N 2.729 118.473 115.700 0.072 0.000 2.561 224 S HA 0.254 4.724 4.470 -0.000 0.000 0.245 224 S C 1.563 176.260 174.600 0.163 0.000 1.001 224 S CA -0.094 58.177 58.200 0.117 0.000 1.002 224 S CB 0.819 63.983 63.200 -0.061 0.000 0.805 224 S HN 0.595 nan 8.310 nan 0.000 0.458 225 A N 2.459 125.326 122.820 0.079 0.000 1.908 225 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 225 A C 1.644 179.315 177.584 0.144 0.000 1.181 225 A CA 1.195 53.266 52.037 0.056 0.000 0.627 225 A CB -0.113 18.831 19.000 -0.094 0.000 0.818 225 A HN 0.457 nan 8.150 nan 0.000 0.445 226 R N -0.508 120.075 120.500 0.138 0.000 2.997 226 R HA 0.236 4.576 4.340 -0.000 0.000 0.358 226 R C 0.677 177.098 176.300 0.202 0.000 1.191 226 R CA -0.064 56.108 56.100 0.119 0.000 1.113 226 R CB -0.032 30.270 30.300 0.005 0.000 1.433 226 R HN 0.662 nan 8.270 nan 0.000 0.584 227 F N -1.657 118.369 119.950 0.128 0.000 2.234 227 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 227 F C 1.552 177.467 175.800 0.191 0.000 1.087 227 F CA 0.387 58.504 58.000 0.196 0.000 1.340 227 F CB -0.618 38.573 39.000 0.318 0.000 1.031 227 F HN -0.052 nan 8.300 nan 0.000 0.500 228 C N 1.174 120.116 119.300 -0.597 0.000 2.486 228 C HA -0.056 4.404 4.460 -0.000 0.000 0.279 228 C C 2.653 177.577 174.990 -0.111 0.000 1.302 228 C CA 0.961 59.717 59.018 -0.436 0.000 1.720 228 C CB -1.038 26.415 27.740 -0.478 0.000 2.030 228 C HN 0.558 nan 8.230 nan 0.000 0.490 229 E N 1.138 121.306 120.200 -0.053 0.000 2.085 229 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 229 E C 1.746 178.433 176.600 0.145 0.000 0.994 229 E CA 1.433 57.827 56.400 -0.011 0.000 0.801 229 E CB -0.315 29.419 29.700 0.057 0.000 0.743 229 E HN 0.631 nan 8.360 nan 0.000 0.453 230 N N 0.513 119.352 118.700 0.232 0.000 2.058 230 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 230 N C 1.742 177.413 175.510 0.268 0.000 1.037 230 N CA 1.618 54.862 53.050 0.325 0.000 0.848 230 N CB -0.122 38.514 38.487 0.248 0.000 1.021 230 N HN 0.154 nan 8.380 nan 0.000 0.422 231 A N -0.616 122.303 122.820 0.165 0.000 1.940 231 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 231 A C 2.130 179.775 177.584 0.101 0.000 1.176 231 A CA 1.477 53.580 52.037 0.109 0.000 0.631 231 A CB -1.206 17.844 19.000 0.083 0.000 0.814 231 A HN 0.632 nan 8.150 nan 0.000 0.446 232 Y N -0.708 119.564 120.300 -0.046 0.000 2.145 232 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 232 Y C 1.922 177.794 175.900 -0.046 0.000 1.145 232 Y CA 1.975 60.005 58.100 -0.116 0.000 1.148 232 Y CB -0.453 37.827 38.460 -0.301 0.000 0.981 232 Y HN 0.266 nan 8.280 nan 0.000 0.507 233 F N 0.047 120.110 119.950 0.188 0.000 2.171 233 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 233 F C 2.298 178.190 175.800 0.154 0.000 1.090 233 F CA 1.361 59.433 58.000 0.119 0.000 1.293 233 F CB -0.818 38.287 39.000 0.175 0.000 1.013 233 F HN 0.090 nan 8.300 nan 0.000 0.486 234 I N -0.159 120.651 120.570 0.401 0.000 2.202 234 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 234 I C 2.531 178.796 176.117 0.247 0.000 1.091 234 I CA 1.449 62.981 61.300 0.385 0.000 1.368 234 I CB -0.452 37.604 38.000 0.094 0.000 1.058 234 I HN 0.054 nan 8.210 nan 0.000 0.410 235 K N 1.436 121.880 120.400 0.073 0.000 2.097 235 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 235 K C 2.107 178.695 176.600 -0.020 0.000 1.049 235 K CA 1.599 57.908 56.287 0.037 0.000 0.933 235 K CB -0.096 32.367 32.500 -0.063 0.000 0.717 235 K HN 0.290 nan 8.250 nan 0.000 0.442 236 A N 0.892 123.624 122.820 -0.148 0.000 1.929 236 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 236 A C 1.855 179.449 177.584 0.016 0.000 1.176 236 A CA 1.134 53.085 52.037 -0.143 0.000 0.628 236 A CB -0.148 18.711 19.000 -0.235 0.000 0.816 236 A HN 0.336 nan 8.150 nan 0.000 0.444 237 R N -1.247 119.309 120.500 0.093 0.000 2.373 237 R HA 0.108 4.448 4.340 -0.000 0.000 0.221 237 R C -0.488 175.977 176.300 0.275 0.000 0.893 237 R CA 0.146 56.285 56.100 0.065 0.000 1.049 237 R CB 0.454 30.577 30.300 -0.295 0.000 1.119 237 R HN 0.314 nan 8.270 nan 0.000 0.535 238 D N 1.363 122.011 120.400 0.413 0.000 2.373 238 D HA 0.134 4.774 4.640 -0.000 0.000 0.227 238 D C -1.734 174.727 176.300 0.268 0.000 1.091 238 D CA -2.547 51.715 54.000 0.436 0.000 0.840 238 D CB 1.814 42.913 40.800 0.498 0.000 1.060 238 D HN -0.175 nan 8.370 nan 0.000 0.502 239 P HA -0.189 nan 4.420 nan 0.000 0.217 239 P C 1.211 178.540 177.300 0.048 0.000 1.148 239 P CA 1.035 64.195 63.100 0.099 0.000 0.828 239 P CB 0.324 32.070 31.700 0.076 0.000 0.783 240 K N -1.071 119.342 120.400 0.022 0.000 2.209 240 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 240 K C 0.884 177.280 176.600 -0.341 0.000 1.048 240 K CA 1.167 57.351 56.287 -0.172 0.000 0.940 240 K CB -0.199 32.156 32.500 -0.240 0.000 0.729 240 K HN 0.154 nan 8.250 nan 0.000 0.451 241 Y N 0.202 120.540 120.300 0.062 0.000 2.584 241 Y HA 0.175 4.725 4.550 -0.000 0.000 0.254 241 Y C 1.543 177.464 175.900 0.033 0.000 1.177 241 Y CA -0.337 57.795 58.100 0.053 0.000 1.216 241 Y CB 0.503 39.006 38.460 0.071 0.000 1.172 241 Y HN -0.073 nan 8.280 nan 0.000 0.529 242 K N 0.869 121.335 120.400 0.108 0.000 2.089 242 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 242 K C 0.465 177.091 176.600 0.043 0.000 1.048 242 K CA 1.724 58.049 56.287 0.064 0.000 0.926 242 K CB 0.023 32.544 32.500 0.035 0.000 0.714 242 K HN 0.329 nan 8.250 nan 0.000 0.448 243 N N -0.131 118.589 118.700 0.035 0.000 2.251 243 N HA 0.099 4.839 4.740 -0.000 0.000 0.217 243 N C -0.484 175.051 175.510 0.042 0.000 1.124 243 N CA 0.085 53.150 53.050 0.025 0.000 0.843 243 N CB 0.940 39.431 38.487 0.006 0.000 1.024 243 N HN 0.146 nan 8.380 nan 0.000 0.501 244 A N 0.588 123.461 122.820 0.089 0.000 2.286 244 A HA 0.504 4.824 4.320 -0.000 0.000 0.286 244 A C 0.855 178.493 177.584 0.092 0.000 1.097 244 A CA -0.435 51.674 52.037 0.121 0.000 0.821 244 A CB 0.321 19.485 19.000 0.274 0.000 1.076 244 A HN 0.229 nan 8.150 nan 0.000 0.490 245 T N -0.622 113.976 114.554 0.073 0.000 2.849 245 T HA 0.341 4.691 4.350 -0.000 0.000 0.284 245 T C 1.252 175.992 174.700 0.067 0.000 1.004 245 T CA -0.610 61.522 62.100 0.053 0.000 1.021 245 T CB 0.315 69.201 68.868 0.031 0.000 1.013 245 T HN 0.333 nan 8.240 nan 0.000 0.527 246 I N 0.797 121.401 120.570 0.058 0.000 2.264 246 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 246 I C 2.451 178.608 176.117 0.066 0.000 1.111 246 I CA 1.613 62.950 61.300 0.060 0.000 1.382 246 I CB -1.096 36.942 38.000 0.062 0.000 1.060 246 I HN 0.795 nan 8.210 nan 0.000 0.418 247 K N 0.593 121.025 120.400 0.054 0.000 2.097 247 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 247 K C 1.982 178.644 176.600 0.103 0.000 1.049 247 K CA 1.171 57.494 56.287 0.060 0.000 0.933 247 K CB -0.052 32.454 32.500 0.010 0.000 0.717 247 K HN 0.390 nan 8.250 nan 0.000 0.442 248 E N 0.262 120.516 120.200 0.089 0.000 2.072 248 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 248 E C 1.996 178.711 176.600 0.192 0.000 0.985 248 E CA 1.086 57.566 56.400 0.133 0.000 0.801 248 E CB 0.042 29.818 29.700 0.126 0.000 0.750 248 E HN 0.019 nan 8.360 nan 0.000 0.452 249 V N 1.398 121.382 119.914 0.117 0.000 2.295 249 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 249 V C 2.238 178.370 176.094 0.063 0.000 1.049 249 V CA 1.630 63.910 62.300 -0.033 0.000 1.024 249 V CB -0.387 31.376 31.823 -0.100 0.000 0.648 249 V HN 0.264 nan 8.190 nan 0.000 0.447 250 I N -1.025 119.647 120.570 0.169 0.000 2.163 250 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 250 I C 2.303 178.620 176.117 0.334 0.000 1.085 250 I CA 1.945 63.434 61.300 0.315 0.000 1.347 250 I CB -0.403 37.798 38.000 0.336 0.000 1.044 250 I HN 0.278 nan 8.210 nan 0.000 0.408 251 F N 1.788 121.800 119.950 0.103 0.000 2.161 251 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 251 F C 2.090 177.919 175.800 0.050 0.000 1.089 251 F CA 1.851 59.890 58.000 0.065 0.000 1.282 251 F CB -0.199 38.812 39.000 0.018 0.000 1.010 251 F HN 0.095 nan 8.300 nan 0.000 0.485 252 D N -0.288 120.224 120.400 0.188 0.000 2.149 252 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 252 D C 2.344 178.571 176.300 -0.121 0.000 0.972 252 D CA 1.263 55.290 54.000 0.044 0.000 0.835 252 D CB -0.292 40.622 40.800 0.190 0.000 0.966 252 D HN 0.305 nan 8.370 nan 0.000 0.476 253 M N -0.744 118.839 119.600 -0.029 0.000 2.149 253 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 253 M C 1.402 177.498 176.300 -0.340 0.000 1.064 253 M CA 1.293 56.532 55.300 -0.101 0.000 1.102 253 M CB -0.243 32.290 32.600 -0.112 0.000 1.369 253 M HN 0.064 nan 8.290 nan 0.000 0.408 254 Y N -0.093 120.087 120.300 -0.199 0.000 2.529 254 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 254 Y C 1.898 177.619 175.900 -0.298 0.000 1.177 254 Y CA 0.625 58.582 58.100 -0.238 0.000 1.305 254 Y CB -0.340 37.910 38.460 -0.350 0.000 1.047 254 Y HN 0.120 nan 8.280 nan 0.000 0.522 255 K N -0.618 119.477 120.400 -0.508 0.000 2.283 255 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 255 K C -0.203 175.767 176.600 -1.050 0.000 1.048 255 K CA 0.947 56.790 56.287 -0.741 0.000 0.948 255 K CB -0.037 31.901 32.500 -0.936 0.000 0.742 255 K HN 0.310 nan 8.250 nan 0.000 0.458 256 Y N -0.143 119.821 120.300 -0.560 0.000 2.801 256 Y HA 0.438 4.988 4.550 -0.000 0.000 0.318 256 Y C 0.047 175.510 175.900 -0.729 0.000 1.073 256 Y CA -0.905 56.666 58.100 -0.880 0.000 1.360 256 Y CB 0.246 38.480 38.460 -0.378 0.000 1.220 256 Y HN -0.098 nan 8.280 nan 0.000 0.536 257 A N -0.825 121.668 122.820 -0.544 0.000 2.609 257 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 257 A C -0.183 177.279 177.584 -0.203 0.000 1.096 257 A CA -0.654 51.276 52.037 -0.180 0.000 0.684 257 A CB 1.063 20.043 19.000 -0.034 0.000 1.282 257 A HN 0.127 nan 8.150 nan 0.000 0.412 258 D N -0.143 120.075 120.400 -0.303 0.000 2.389 258 D HA 0.445 5.085 4.640 -0.000 0.000 0.206 258 D C 0.550 176.565 176.300 -0.474 0.000 1.055 258 D CA 1.493 55.170 54.000 -0.539 0.000 0.856 258 D CB 1.088 41.187 40.800 -1.170 0.000 0.957 258 D HN 0.877 nan 8.370 nan 0.000 0.509 259 A N 0.351 123.063 122.820 -0.180 0.000 2.564 259 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 259 A C -1.960 175.796 177.584 0.288 0.000 1.102 259 A CA -0.772 51.328 52.037 0.105 0.000 0.660 259 A CB 0.971 20.160 19.000 0.316 0.000 1.283 259 A HN 0.060 nan 8.150 nan 0.000 0.430 260 L N -1.994 119.376 121.223 0.245 0.000 2.376 260 L HA 0.990 5.330 4.340 -0.000 0.000 0.258 260 L C -0.244 176.665 176.870 0.064 0.000 1.013 260 L CA -0.315 54.598 54.840 0.121 0.000 0.822 260 L CB 1.777 43.783 42.059 -0.088 0.000 1.388 260 L HN 0.966 nan 8.230 nan 0.000 0.413 261 T N -0.033 114.552 114.554 0.052 0.000 2.856 261 T HA 0.790 5.140 4.350 -0.000 0.000 0.283 261 T C -0.465 174.201 174.700 -0.057 0.000 1.008 261 T CA -0.515 61.583 62.100 -0.004 0.000 0.997 261 T CB 1.537 70.406 68.868 0.002 0.000 0.992 261 T HN 0.991 nan 8.240 nan 0.000 0.454 262 M N 2.465 122.010 119.600 -0.092 0.000 2.284 262 M HA 0.424 4.904 4.480 -0.000 0.000 0.281 262 M C -1.075 175.179 176.300 -0.077 0.000 1.083 262 M CA -0.528 54.717 55.300 -0.091 0.000 0.965 262 M CB 2.263 34.771 32.600 -0.153 0.000 1.717 262 M HN 0.782 nan 8.290 nan 0.000 0.479 263 S N 3.014 118.677 115.700 -0.062 0.000 2.448 263 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 263 S C 0.811 175.397 174.600 -0.023 0.000 1.195 263 S CA 0.230 58.392 58.200 -0.063 0.000 1.051 263 S CB 0.870 64.021 63.200 -0.081 0.000 0.948 263 S HN 0.763 nan 8.310 nan 0.000 0.493 264 A N 5.391 128.198 122.820 -0.022 0.000 2.238 264 A HA 0.222 4.542 4.320 -0.000 0.000 0.208 264 A C 0.971 178.557 177.584 0.003 0.000 1.177 264 A CA 0.202 52.245 52.037 0.010 0.000 0.804 264 A CB -0.069 18.933 19.000 0.004 0.000 0.823 264 A HN 0.777 nan 8.150 nan 0.000 0.482 268 P HA 0.209 nan 4.420 nan 0.000 0.242 268 P C 0.062 177.352 177.300 -0.016 0.000 1.197 268 P CA 0.518 63.654 63.100 0.061 0.000 0.765 268 P CB 0.111 31.875 31.700 0.107 0.000 0.936 269 L N -3.171 118.035 121.223 -0.029 0.000 3.598 269 L HA -0.200 4.140 4.340 -0.000 0.000 0.422 269 L C -0.070 176.758 176.870 -0.071 0.000 1.262 269 L CA 0.203 55.002 54.840 -0.069 0.000 0.889 269 L CB -2.148 39.821 42.059 -0.151 0.000 1.857 269 L HN 0.082 nan 8.230 nan 0.000 0.858 270 L N -1.308 119.886 121.223 -0.048 0.000 2.298 270 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 270 L C 1.107 177.947 176.870 -0.050 0.000 1.010 270 L CA -0.584 54.216 54.840 -0.066 0.000 0.812 270 L CB 1.227 43.252 42.059 -0.057 0.000 1.331 270 L HN 0.029 nan 8.230 nan 0.000 0.450 271 N N -0.353 118.308 118.700 -0.066 0.000 2.282 271 N HA 0.285 5.025 4.740 -0.000 0.000 0.185 271 N C -0.640 174.858 175.510 -0.020 0.000 1.099 271 N CA 0.150 53.178 53.050 -0.037 0.000 0.878 271 N CB 0.945 39.404 38.487 -0.047 0.000 0.993 271 N HN 0.311 nan 8.380 nan 0.000 0.481 272 I N -1.083 119.470 120.570 -0.029 0.000 2.947 272 I HA 0.591 4.761 4.170 -0.000 0.000 0.301 272 I C -1.413 174.694 176.117 -0.016 0.000 1.453 272 I CA -0.158 61.138 61.300 -0.007 0.000 0.984 272 I CB 1.906 39.913 38.000 0.012 0.000 1.333 272 I HN 0.050 nan 8.210 nan 0.000 0.475 273 G N 2.939 111.730 108.800 -0.015 0.000 2.379 273 G HA2 0.591 4.551 3.960 -0.000 0.000 0.609 273 G HA3 0.591 4.551 3.960 -0.000 0.000 0.609 273 G C -1.089 173.779 174.900 -0.053 0.000 1.484 273 G CA -0.231 44.855 45.100 -0.023 0.000 0.921 273 G HN 1.419 nan 8.290 nan 0.000 0.658 274 G N -1.068 107.697 108.800 -0.057 0.000 2.660 274 G HA2 0.942 4.902 3.960 -0.000 0.000 0.290 274 G HA3 0.942 4.902 3.960 -0.000 0.000 0.290 274 G C -1.937 172.926 174.900 -0.062 0.000 1.432 274 G CA -0.302 44.748 45.100 -0.083 0.000 0.807 274 G HN 1.842 nan 8.290 nan 0.000 0.485 275 L N -0.251 120.927 121.223 -0.074 0.000 2.545 275 L HA 0.746 5.086 4.340 -0.000 0.000 0.258 275 L C -1.297 175.533 176.870 -0.067 0.000 0.942 275 L CA -0.640 54.164 54.840 -0.061 0.000 0.855 275 L CB 2.330 44.348 42.059 -0.068 0.000 1.374 275 L HN 0.504 nan 8.230 nan 0.000 0.411 276 V N 3.405 123.302 119.914 -0.028 0.000 2.448 276 V HA 0.952 5.072 4.120 -0.000 0.000 0.295 276 V C -0.142 175.979 176.094 0.045 0.000 1.025 276 V CA -0.132 62.173 62.300 0.007 0.000 0.859 276 V CB 1.314 33.157 31.823 0.033 0.000 0.988 276 V HN 0.965 nan 8.190 nan 0.000 0.431 277 A N 5.870 128.720 122.820 0.050 0.000 2.371 277 A HA 0.947 5.267 4.320 -0.000 0.000 0.311 277 A C -1.098 176.616 177.584 0.217 0.000 1.068 277 A CA -0.517 51.591 52.037 0.119 0.000 0.744 277 A CB 1.248 20.270 19.000 0.036 0.000 1.239 277 A HN 0.742 nan 8.150 nan 0.000 0.435 278 I N 1.956 122.641 120.570 0.191 0.000 2.436 278 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 278 I C 1.342 177.410 176.117 -0.082 0.000 1.010 278 I CA -0.555 60.800 61.300 0.091 0.000 1.098 278 I CB 2.090 40.197 38.000 0.178 0.000 1.266 278 I HN 0.999 nan 8.210 nan 0.000 0.434 279 R N 3.341 123.511 120.500 -0.551 0.000 2.070 279 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 279 R C 0.394 176.581 176.300 -0.189 0.000 1.138 279 R CA 2.699 58.371 56.100 -0.713 0.000 0.936 279 R CB 0.181 29.894 30.300 -0.978 0.000 0.839 279 R HN 0.890 nan 8.270 nan 0.000 0.429 280 D N -3.099 117.284 120.400 -0.029 0.000 2.489 280 D HA -0.029 4.611 4.640 -0.000 0.000 0.343 280 D C -0.756 175.658 176.300 0.190 0.000 1.295 280 D CA -0.430 53.648 54.000 0.129 0.000 0.908 280 D CB -0.928 39.892 40.800 0.033 0.000 1.382 280 D HN -0.008 nan 8.370 nan 0.000 0.468 281 N N 1.922 120.693 118.700 0.118 0.000 2.448 281 N HA 0.031 4.771 4.740 -0.000 0.000 0.250 281 N C 0.767 176.232 175.510 -0.075 0.000 1.136 281 N CA 0.210 53.293 53.050 0.055 0.000 0.953 281 N CB 1.013 39.544 38.487 0.073 0.000 1.251 281 N HN 0.314 nan 8.380 nan 0.000 0.502 282 E N 2.331 122.466 120.200 -0.108 0.000 2.153 282 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 282 E C 1.143 177.677 176.600 -0.111 0.000 0.988 282 E CA 1.048 57.286 56.400 -0.270 0.000 0.811 282 E CB 0.237 29.886 29.700 -0.086 0.000 0.746 282 E HN 0.724 nan 8.360 nan 0.000 0.466 283 E N 0.044 120.211 120.200 -0.055 0.000 2.072 283 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 283 E C 1.976 178.510 176.600 -0.110 0.000 0.985 283 E CA 0.904 57.284 56.400 -0.033 0.000 0.801 283 E CB 0.073 29.814 29.700 0.067 0.000 0.750 283 E HN 0.262 nan 8.360 nan 0.000 0.452 284 I N 0.912 121.354 120.570 -0.214 0.000 2.252 284 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 284 I C 2.290 178.331 176.117 -0.128 0.000 1.102 284 I CA 0.932 62.061 61.300 -0.286 0.000 1.385 284 I CB -1.184 36.579 38.000 -0.396 0.000 1.064 284 I HN 0.229 nan 8.210 nan 0.000 0.414 285 F N 2.345 122.131 119.950 -0.273 0.000 2.065 285 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 285 F C 2.609 178.285 175.800 -0.207 0.000 1.112 285 F CA 2.184 60.020 58.000 -0.273 0.000 1.212 285 F CB -0.853 37.809 39.000 -0.563 0.000 0.975 285 F HN -0.004 nan 8.300 nan 0.000 0.476 286 T N 1.540 115.911 114.554 -0.305 0.000 2.746 286 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 286 T C 2.180 176.722 174.700 -0.263 0.000 1.039 286 T CA 1.795 63.686 62.100 -0.348 0.000 1.142 286 T CB -0.507 68.269 68.868 -0.153 0.000 0.866 286 T HN 0.251 nan 8.240 nan 0.000 0.444 287 L N 0.596 121.716 121.223 -0.172 0.000 2.093 287 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 287 L C 3.004 179.786 176.870 -0.146 0.000 1.085 287 L CA 1.022 55.788 54.840 -0.124 0.000 0.755 287 L CB -0.601 41.415 42.059 -0.071 0.000 0.904 287 L HN 0.222 nan 8.230 nan 0.000 0.435 288 A N -0.035 122.683 122.820 -0.171 0.000 1.930 288 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 288 A C 2.400 179.859 177.584 -0.209 0.000 1.175 288 A CA 1.261 53.210 52.037 -0.146 0.000 0.627 288 A CB -0.437 18.508 19.000 -0.091 0.000 0.815 288 A HN 0.278 nan 8.150 nan 0.000 0.443 289 R N -0.561 119.728 120.500 -0.351 0.000 2.096 289 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 289 R C 2.395 178.540 176.300 -0.258 0.000 1.127 289 R CA 1.715 57.583 56.100 -0.387 0.000 0.968 289 R CB -0.265 29.677 30.300 -0.597 0.000 0.861 289 R HN 0.705 nan 8.270 nan 0.000 0.440 290 Q N -0.519 119.161 119.800 -0.200 0.000 2.167 290 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 290 Q C 2.070 178.013 176.000 -0.095 0.000 0.970 290 Q CA 1.189 56.918 55.803 -0.124 0.000 0.855 290 Q CB -0.058 28.625 28.738 -0.092 0.000 0.911 290 Q HN 0.231 nan 8.270 nan 0.000 0.438 291 R N -0.007 120.434 120.500 -0.098 0.000 2.119 291 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 291 R C 2.386 178.637 176.300 -0.081 0.000 1.088 291 R CA 0.811 56.869 56.100 -0.069 0.000 0.984 291 R CB -0.440 29.827 30.300 -0.055 0.000 0.884 291 R HN 0.317 nan 8.270 nan 0.000 0.447 292 C N 0.163 119.392 119.300 -0.120 0.000 2.398 292 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 292 C C 2.470 177.383 174.990 -0.128 0.000 1.222 292 C CA 1.133 60.069 59.018 -0.138 0.000 1.746 292 C CB -0.874 26.744 27.740 -0.204 0.000 2.039 292 C HN 0.410 nan 8.230 nan 0.000 0.470 293 V N 2.861 122.704 119.914 -0.119 0.000 2.231 293 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 293 V C 0.234 176.320 176.094 -0.014 0.000 1.054 293 V CA 2.904 65.171 62.300 -0.056 0.000 1.015 293 V CB -2.066 29.752 31.823 -0.008 0.000 0.638 293 V HN 0.531 nan 8.190 nan 0.000 0.444 294 P HA -0.078 nan 4.420 nan 0.000 0.220 294 P C 1.737 179.037 177.300 -0.000 0.000 1.152 294 P CA 1.448 64.550 63.100 0.005 0.000 0.812 294 P CB -0.053 31.648 31.700 0.002 0.000 0.792 295 M N -0.987 118.604 119.600 -0.015 0.000 2.357 295 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 295 M C 1.701 177.996 176.300 -0.009 0.000 1.095 295 M CA 1.384 56.679 55.300 -0.008 0.000 1.156 295 M CB -0.748 31.846 32.600 -0.010 0.000 1.365 295 M HN -0.063 nan 8.290 nan 0.000 0.447 296 E N -0.523 119.660 120.200 -0.029 0.000 2.378 296 E HA 0.403 4.753 4.350 -0.000 0.000 0.200 296 E C 0.978 177.540 176.600 -0.064 0.000 0.882 296 E CA 0.714 57.097 56.400 -0.029 0.000 1.061 296 E CB 0.937 30.612 29.700 -0.042 0.000 1.049 296 E HN 0.380 nan 8.360 nan 0.000 0.494 297 G N 0.686 109.392 108.800 -0.157 0.000 2.341 297 G HA2 0.108 4.068 3.960 -0.000 0.000 0.293 297 G HA3 0.108 4.068 3.960 -0.000 0.000 0.293 297 G C -1.499 173.136 174.900 -0.442 0.000 1.298 297 G CA -0.685 44.261 45.100 -0.255 0.000 0.868 297 G HN 0.022 nan 8.290 nan 0.000 0.540 298 F N 0.817 120.330 119.950 -0.729 0.000 2.589 298 F HA 0.341 4.868 4.527 -0.000 0.000 0.352 298 F C 2.008 177.418 175.800 -0.651 0.000 1.168 298 F CA 0.567 58.266 58.000 -0.502 0.000 1.353 298 F CB 1.354 40.203 39.000 -0.252 0.000 1.116 298 F HN 0.779 nan 8.300 nan 0.000 0.608 299 V N 0.812 119.807 119.914 -1.531 0.000 3.141 299 V HA -0.089 4.031 4.120 -0.000 0.000 0.265 299 V C 1.254 176.811 176.094 -0.896 0.000 1.126 299 V CA 1.863 63.552 62.300 -1.019 0.000 1.141 299 V CB -1.736 29.563 31.823 -0.875 0.000 0.743 299 V HN 0.929 nan 8.190 nan 0.000 0.492 300 T N -2.769 111.209 114.554 -0.959 0.000 3.145 300 T HA 0.258 4.608 4.350 -0.000 0.000 0.255 300 T C 0.930 175.486 174.700 -0.239 0.000 1.039 300 T CA 0.590 62.190 62.100 -0.835 0.000 0.928 300 T CB -0.362 68.038 68.868 -0.781 0.000 1.029 300 T HN 0.834 nan 8.240 nan 0.000 0.554 301 Y N -1.756 118.406 120.300 -0.230 0.000 2.450 301 Y HA 0.547 5.097 4.550 0.000 0.000 0.279 301 Y C 1.338 177.188 175.900 -0.082 0.000 1.106 301 Y CA -0.532 57.498 58.100 -0.116 0.000 1.143 301 Y CB -0.201 38.178 38.460 -0.134 0.000 1.328 301 Y HN 0.122 nan 8.280 nan 0.000 0.553 302 G N 1.426 109.847 108.800 -0.632 0.000 2.356 302 G HA2 0.088 4.048 3.960 -0.000 0.000 0.296 302 G HA3 0.088 4.048 3.960 -0.000 0.000 0.296 302 G C 1.215 176.051 174.900 -0.105 0.000 1.022 302 G CA 0.962 45.850 45.100 -0.354 0.000 0.961 302 G HN 1.839 nan 8.290 nan 0.000 0.510 303 G N -2.156 106.646 108.800 0.003 0.000 2.143 303 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.249 303 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.249 303 G C 0.268 175.311 174.900 0.239 0.000 0.981 303 G CA 0.595 45.815 45.100 0.200 0.000 0.665 303 G HN 1.358 nan 8.290 nan 0.000 0.528 304 L N 0.150 121.545 121.223 0.288 0.000 2.342 304 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 304 L C 0.957 177.895 176.870 0.113 0.000 1.008 304 L CA -0.756 54.183 54.840 0.165 0.000 0.818 304 L CB 1.892 44.023 42.059 0.121 0.000 1.296 304 L HN 0.284 nan 8.230 nan 0.000 0.427 305 A N 1.395 124.232 122.820 0.028 0.000 2.406 305 A HA 0.370 4.690 4.320 -0.000 0.000 0.243 305 A C 1.249 178.829 177.584 -0.007 0.000 1.082 305 A CA 0.430 52.452 52.037 -0.027 0.000 0.786 305 A CB 0.367 19.349 19.000 -0.030 0.000 1.029 305 A HN 0.975 nan 8.150 nan 0.000 0.495 306 G N 0.294 109.082 108.800 -0.020 0.000 2.422 306 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 306 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 306 G C 1.459 176.360 174.900 0.003 0.000 1.140 306 G CA 0.945 46.052 45.100 0.011 0.000 0.775 306 G HN 0.940 nan 8.290 nan 0.000 0.545 307 R N 0.279 120.768 120.500 -0.018 0.000 2.120 307 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 307 R C 1.426 177.689 176.300 -0.062 0.000 1.123 307 R CA 1.632 57.709 56.100 -0.039 0.000 0.975 307 R CB -0.413 29.855 30.300 -0.053 0.000 0.866 307 R HN 0.149 nan 8.270 nan 0.000 0.446 308 D N 0.750 121.120 120.400 -0.050 0.000 2.234 308 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 308 D C 2.011 178.292 176.300 -0.031 0.000 0.962 308 D CA 1.035 55.001 54.000 -0.057 0.000 0.855 308 D CB -0.005 40.772 40.800 -0.038 0.000 0.951 308 D HN 0.339 nan 8.370 nan 0.000 0.500 309 M N 0.680 120.280 119.600 -0.000 0.000 2.200 309 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 309 M C 2.389 178.687 176.300 -0.004 0.000 1.066 309 M CA 0.917 56.224 55.300 0.012 0.000 1.127 309 M CB -0.094 32.534 32.600 0.047 0.000 1.379 309 M HN -0.061 nan 8.290 nan 0.000 0.420 310 A N 0.619 123.435 122.820 -0.007 0.000 1.877 310 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 310 A C 2.373 179.938 177.584 -0.031 0.000 1.186 310 A CA 1.964 53.995 52.037 -0.010 0.000 0.620 310 A CB -0.973 18.023 19.000 -0.006 0.000 0.822 310 A HN 0.484 nan 8.150 nan 0.000 0.443 311 A N -0.793 121.989 122.820 -0.064 0.000 1.933 311 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 311 A C 2.263 179.806 177.584 -0.068 0.000 1.175 311 A CA 1.901 53.882 52.037 -0.093 0.000 0.628 311 A CB -0.526 18.375 19.000 -0.164 0.000 0.814 311 A HN 0.632 nan 8.150 nan 0.000 0.444 312 M N -0.416 119.154 119.600 -0.049 0.000 2.175 312 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 312 M C 1.835 178.123 176.300 -0.020 0.000 1.063 312 M CA 1.666 56.949 55.300 -0.029 0.000 1.119 312 M CB -0.164 32.426 32.600 -0.017 0.000 1.377 312 M HN 0.207 nan 8.290 nan 0.000 0.415 313 V N 0.540 120.440 119.914 -0.023 0.000 2.343 313 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 313 V C 2.335 178.412 176.094 -0.028 0.000 1.051 313 V CA 2.128 64.413 62.300 -0.025 0.000 1.036 313 V CB -0.833 30.977 31.823 -0.021 0.000 0.654 313 V HN 0.561 nan 8.190 nan 0.000 0.451 314 Q N 0.826 120.609 119.800 -0.028 0.000 2.123 314 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 314 Q C 2.160 178.131 176.000 -0.048 0.000 0.966 314 Q CA 1.975 57.759 55.803 -0.032 0.000 0.845 314 Q CB -0.845 27.885 28.738 -0.013 0.000 0.907 314 Q HN 0.514 nan 8.270 nan 0.000 0.439 315 G N 0.650 109.420 108.800 -0.050 0.000 2.422 315 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 315 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 315 G C 1.374 176.256 174.900 -0.030 0.000 1.146 315 G CA 0.840 45.905 45.100 -0.059 0.000 0.769 315 G HN 0.382 nan 8.290 nan 0.000 0.547 316 L N 0.087 121.313 121.223 0.006 0.000 2.042 316 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 316 L C 2.829 179.708 176.870 0.016 0.000 1.076 316 L CA 1.765 56.639 54.840 0.056 0.000 0.749 316 L CB -0.251 41.831 42.059 0.039 0.000 0.893 316 L HN 0.312 nan 8.230 nan 0.000 0.432 317 E N 0.409 120.593 120.200 -0.028 0.000 2.046 317 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 317 E C 1.982 178.550 176.600 -0.054 0.000 0.982 317 E CA 1.376 57.748 56.400 -0.045 0.000 0.800 317 E CB 0.008 29.673 29.700 -0.057 0.000 0.756 317 E HN 0.393 nan 8.360 nan 0.000 0.449 318 E N -0.586 119.565 120.200 -0.080 0.000 2.150 318 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 318 E C 1.963 178.481 176.600 -0.136 0.000 0.985 318 E CA 0.776 57.103 56.400 -0.122 0.000 0.814 318 E CB -0.229 29.362 29.700 -0.183 0.000 0.752 318 E HN 0.447 nan 8.360 nan 0.000 0.466 319 G N 1.038 109.773 108.800 -0.108 0.000 2.509 319 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 319 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 319 G C 1.689 176.599 174.900 0.018 0.000 1.124 319 G CA 1.354 46.420 45.100 -0.057 0.000 0.776 319 G HN 0.363 nan 8.290 nan 0.000 0.547 320 T N -1.569 112.979 114.554 -0.011 0.000 3.100 320 T HA 0.198 4.548 4.350 -0.000 0.000 0.253 320 T C 0.669 175.408 174.700 0.066 0.000 1.118 320 T CA -0.135 61.963 62.100 -0.005 0.000 1.058 320 T CB 0.053 68.910 68.868 -0.018 0.000 0.953 320 T HN 0.339 nan 8.240 nan 0.000 0.515 321 E N 1.593 121.862 120.200 0.115 0.000 2.324 321 E HA 0.120 4.470 4.350 -0.000 0.000 0.271 321 E C 0.900 177.607 176.600 0.179 0.000 1.028 321 E CA -0.206 56.274 56.400 0.133 0.000 0.890 321 E CB 1.124 30.899 29.700 0.125 0.000 1.004 321 E HN 0.492 nan 8.360 nan 0.000 0.431 322 E N 3.049 123.328 120.200 0.132 0.000 2.077 322 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 322 E C 0.934 177.629 176.600 0.158 0.000 0.989 322 E CA 1.422 57.912 56.400 0.151 0.000 0.800 322 E CB 0.301 30.072 29.700 0.119 0.000 0.746 322 E HN 0.462 nan 8.360 nan 0.000 0.452 323 E N -0.105 120.182 120.200 0.145 0.000 2.085 323 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 323 E C 1.780 178.496 176.600 0.194 0.000 0.994 323 E CA 1.478 57.973 56.400 0.158 0.000 0.801 323 E CB -0.636 29.136 29.700 0.120 0.000 0.743 323 E HN 0.463 nan 8.360 nan 0.000 0.453 324 Y N 1.228 121.605 120.300 0.128 0.000 2.163 324 Y HA -0.108 4.441 4.550 -0.000 0.000 0.288 324 Y C 1.827 177.800 175.900 0.123 0.000 1.136 324 Y CA 1.344 59.546 58.100 0.169 0.000 1.147 324 Y CB -0.380 38.155 38.460 0.125 0.000 0.987 324 Y HN -0.028 nan 8.280 nan 0.000 0.509 325 L N -0.256 120.692 121.223 -0.459 0.000 2.042 325 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 325 L C 2.581 178.990 176.870 -0.767 0.000 1.076 325 L CA 1.862 56.281 54.840 -0.702 0.000 0.749 325 L CB -0.866 40.977 42.059 -0.360 0.000 0.893 325 L HN 0.338 nan 8.230 nan 0.000 0.432 326 H N -0.812 117.934 119.070 -0.540 0.000 2.319 326 H HA -0.303 4.253 4.556 -0.000 0.000 0.299 326 H C 2.112 177.270 175.328 -0.282 0.000 1.092 326 H CA 2.344 58.156 56.048 -0.394 0.000 1.302 326 H CB -0.313 29.453 29.762 0.006 0.000 1.373 326 H HN 0.392 nan 8.280 nan 0.000 0.497 327 Y N 0.919 121.037 120.300 -0.303 0.000 2.145 327 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 327 Y C 2.766 178.490 175.900 -0.294 0.000 1.145 327 Y CA 1.950 59.887 58.100 -0.272 0.000 1.148 327 Y CB -0.337 38.057 38.460 -0.109 0.000 0.981 327 Y HN 0.049 nan 8.280 nan 0.000 0.507 328 R N 1.221 121.380 120.500 -0.569 0.000 2.070 328 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 328 R C 2.247 178.251 176.300 -0.495 0.000 1.137 328 R CA 2.355 58.104 56.100 -0.584 0.000 0.945 328 R CB -1.006 28.914 30.300 -0.633 0.000 0.845 328 R HN 0.599 nan 8.270 nan 0.000 0.430 329 I N 0.110 120.356 120.570 -0.539 0.000 2.315 329 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 329 I C 2.409 178.335 176.117 -0.319 0.000 1.117 329 I CA 1.337 62.386 61.300 -0.418 0.000 1.404 329 I CB -0.609 36.993 38.000 -0.663 0.000 1.071 329 I HN 0.340 nan 8.210 nan 0.000 0.419 330 G N -0.006 108.539 108.800 -0.425 0.000 2.448 330 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 330 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 330 G C 1.555 176.322 174.900 -0.221 0.000 1.127 330 G CA 0.708 45.617 45.100 -0.317 0.000 0.766 330 G HN 0.448 nan 8.290 nan 0.000 0.552 331 Q N -0.066 119.527 119.800 -0.345 0.000 2.083 331 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 331 Q C 2.557 178.532 176.000 -0.042 0.000 0.969 331 Q CA 1.345 57.016 55.803 -0.219 0.000 0.838 331 Q CB -0.132 28.367 28.738 -0.399 0.000 0.900 331 Q HN 0.285 nan 8.270 nan 0.000 0.436 332 V N 1.572 121.436 119.914 -0.084 0.000 2.343 332 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 332 V C 2.435 178.535 176.094 0.011 0.000 1.051 332 V CA 2.192 64.477 62.300 -0.025 0.000 1.036 332 V CB -0.659 31.149 31.823 -0.026 0.000 0.654 332 V HN 0.419 nan 8.190 nan 0.000 0.451 333 K N -0.706 119.704 120.400 0.016 0.000 2.097 333 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 333 K C 2.239 178.883 176.600 0.073 0.000 1.049 333 K CA 1.816 58.138 56.287 0.058 0.000 0.933 333 K CB -0.355 32.184 32.500 0.065 0.000 0.717 333 K HN 0.525 nan 8.250 nan 0.000 0.442 334 Y N 1.277 121.556 120.300 -0.035 0.000 2.165 334 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 334 Y C 1.897 177.793 175.900 -0.007 0.000 1.155 334 Y CA 1.619 59.706 58.100 -0.022 0.000 1.164 334 Y CB -0.338 38.097 38.460 -0.042 0.000 0.978 334 Y HN 0.146 nan 8.280 nan 0.000 0.513 335 L N 0.357 121.538 121.223 -0.070 0.000 2.093 335 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 335 L C 2.364 179.151 176.870 -0.138 0.000 1.085 335 L CA 2.198 56.944 54.840 -0.156 0.000 0.755 335 L CB -1.322 40.715 42.059 -0.036 0.000 0.904 335 L HN 0.295 nan 8.230 nan 0.000 0.435 336 G N -1.120 107.645 108.800 -0.059 0.000 2.402 336 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 336 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 336 G C 1.256 176.138 174.900 -0.030 0.000 1.162 336 G CA 0.769 45.860 45.100 -0.015 0.000 0.777 336 G HN 0.407 nan 8.290 nan 0.000 0.539 337 D N 0.298 120.673 120.400 -0.042 0.000 2.144 337 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 337 D C 2.663 178.884 176.300 -0.131 0.000 0.984 337 D CA 0.395 54.364 54.000 -0.052 0.000 0.834 337 D CB -0.148 40.644 40.800 -0.013 0.000 0.955 337 D HN 0.181 nan 8.370 nan 0.000 0.465 338 R N 0.190 120.540 120.500 -0.251 0.000 2.081 338 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 338 R C 2.497 178.715 176.300 -0.136 0.000 1.131 338 R CA 0.568 56.521 56.100 -0.246 0.000 0.960 338 R CB -0.500 29.577 30.300 -0.372 0.000 0.856 338 R HN 0.293 nan 8.270 nan 0.000 0.436 339 L N -0.251 120.906 121.223 -0.110 0.000 2.044 339 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 339 L C 2.819 179.659 176.870 -0.050 0.000 1.075 339 L CA 1.143 55.947 54.840 -0.059 0.000 0.747 339 L CB -0.440 41.595 42.059 -0.040 0.000 0.903 339 L HN 0.135 nan 8.230 nan 0.000 0.435 340 R N 0.496 120.959 120.500 -0.063 0.000 2.073 340 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 340 R C 2.164 178.415 176.300 -0.082 0.000 1.134 340 R CA 1.657 57.706 56.100 -0.085 0.000 0.952 340 R CB -0.099 30.121 30.300 -0.133 0.000 0.850 340 R HN 0.397 nan 8.270 nan 0.000 0.433 341 E N -0.515 119.640 120.200 -0.076 0.000 2.267 341 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 341 E C 1.164 177.736 176.600 -0.046 0.000 0.998 341 E CA 1.085 57.449 56.400 -0.061 0.000 0.830 341 E CB 0.031 29.698 29.700 -0.055 0.000 0.751 341 E HN 0.349 nan 8.360 nan 0.000 0.491 342 A N 0.150 122.946 122.820 -0.041 0.000 2.379 342 A HA 0.400 4.720 4.320 -0.000 0.000 0.236 342 A C 1.392 178.971 177.584 -0.008 0.000 1.272 342 A CA 0.434 52.457 52.037 -0.024 0.000 0.886 342 A CB -0.187 18.800 19.000 -0.023 0.000 0.962 342 A HN 0.253 nan 8.150 nan 0.000 0.504 343 G N -0.266 108.524 108.800 -0.017 0.000 2.160 343 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 343 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 343 G C -0.094 174.817 174.900 0.018 0.000 1.022 343 G CA 0.211 45.308 45.100 -0.004 0.000 0.741 343 G HN 0.355 nan 8.290 nan 0.000 0.508 344 I N 1.836 122.415 120.570 0.015 0.000 2.315 344 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 344 I C -1.859 174.262 176.117 0.006 0.000 1.006 344 I CA -2.632 58.687 61.300 0.032 0.000 1.265 344 I CB 1.138 39.166 38.000 0.048 0.000 1.387 344 I HN -0.061 nan 8.210 nan 0.000 0.475 345 P HA 0.349 nan 4.420 nan 0.000 0.282 345 P C -0.606 176.718 177.300 0.039 0.000 1.274 345 P CA -0.049 63.062 63.100 0.018 0.000 0.770 345 P CB 0.913 32.630 31.700 0.028 0.000 0.867 346 I N -0.553 120.044 120.570 0.044 0.000 3.108 346 I HA 0.591 4.761 4.170 -0.000 0.000 0.312 346 I C -0.337 175.826 176.117 0.076 0.000 1.095 346 I CA -1.866 59.463 61.300 0.049 0.000 1.000 346 I CB 1.949 39.970 38.000 0.035 0.000 1.229 346 I HN 0.052 nan 8.210 nan 0.000 0.454 347 Q N 2.264 122.060 119.800 -0.006 0.000 2.297 347 Q HA 0.241 4.581 4.340 -0.000 0.000 0.267 347 Q C -1.961 174.071 176.000 0.053 0.000 1.006 347 Q CA 0.516 56.301 55.803 -0.029 0.000 0.896 347 Q CB 0.509 29.077 28.738 -0.283 0.000 1.186 347 Q HN 0.620 nan 8.270 nan 0.000 0.392 348 Y N 6.694 126.950 120.300 -0.073 0.000 2.406 348 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 348 Y C -2.658 173.172 175.900 -0.116 0.000 0.975 348 Y CA -2.534 55.536 58.100 -0.049 0.000 1.056 348 Y CB 1.911 40.381 38.460 0.017 0.000 1.210 348 Y HN 0.656 nan 8.280 nan 0.000 0.448 349 P HA 0.171 nan 4.420 nan 0.000 0.276 349 P C -0.735 176.371 177.300 -0.324 0.000 1.261 349 P CA -0.296 62.341 63.100 -0.773 0.000 0.800 349 P CB 0.772 32.101 31.700 -0.619 0.000 1.066 350 T N -1.961 112.505 114.554 -0.146 0.000 2.919 350 T HA 0.419 4.769 4.350 -0.000 0.000 0.302 350 T C 1.036 175.701 174.700 -0.058 0.000 1.031 350 T CA -0.445 61.625 62.100 -0.048 0.000 1.127 350 T CB 0.093 68.982 68.868 0.036 0.000 0.952 350 T HN 0.517 nan 8.240 nan 0.000 0.540 351 G N 0.841 109.610 108.800 -0.052 0.000 2.516 351 G HA2 0.456 4.416 3.960 -0.000 0.000 0.276 351 G HA3 0.456 4.416 3.960 -0.000 0.000 0.276 351 G C 1.102 176.179 174.900 0.296 0.000 1.390 351 G CA -0.539 44.573 45.100 0.021 0.000 1.050 351 G HN 0.991 nan 8.290 nan 0.000 0.519 352 G N -1.590 107.488 108.800 0.464 0.000 2.551 352 G HA2 0.075 4.035 3.960 -0.000 0.000 0.216 352 G HA3 0.075 4.035 3.960 -0.000 0.000 0.216 352 G C 1.032 176.084 174.900 0.254 0.000 1.137 352 G CA 1.361 46.699 45.100 0.397 0.000 0.798 352 G HN 0.824 nan 8.290 nan 0.000 0.536 353 H N -2.175 116.967 119.070 0.120 0.000 3.650 353 H HA 0.601 5.157 4.556 -0.000 0.000 0.260 353 H C 0.145 175.517 175.328 0.074 0.000 1.194 353 H CA 0.414 56.510 56.048 0.079 0.000 1.135 353 H CB -0.032 29.783 29.762 0.088 0.000 1.612 353 H HN 0.313 nan 8.280 nan 0.000 0.703 354 A N 0.626 123.222 122.820 -0.373 0.000 2.601 354 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 354 A C -1.708 175.789 177.584 -0.145 0.000 1.075 354 A CA -0.405 51.436 52.037 -0.327 0.000 0.671 354 A CB 1.707 20.343 19.000 -0.607 0.000 1.277 354 A HN 0.043 nan 8.150 nan 0.000 0.417 355 V N 0.947 120.762 119.914 -0.165 0.000 2.417 355 V HA 0.579 4.699 4.120 -0.000 0.000 0.291 355 V C -1.287 174.704 176.094 -0.171 0.000 1.024 355 V CA -0.224 62.032 62.300 -0.073 0.000 0.861 355 V CB 1.074 32.856 31.823 -0.068 0.000 0.985 355 V HN 0.636 nan 8.190 nan 0.000 0.436 356 F N 3.645 123.404 119.950 -0.319 0.000 2.411 356 F HA 0.532 5.059 4.527 0.000 0.000 0.352 356 F C 0.187 175.773 175.800 -0.357 0.000 1.123 356 F CA -0.752 56.962 58.000 -0.477 0.000 1.044 356 F CB 1.782 40.153 39.000 -1.049 0.000 1.135 356 F HN 0.157 nan 8.300 nan 0.000 0.461 357 V N 3.302 123.188 119.914 -0.047 0.000 2.364 357 V HA 0.113 4.233 4.120 -0.000 0.000 0.272 357 V C -0.004 176.219 176.094 0.214 0.000 1.036 357 V CA -0.860 61.463 62.300 0.038 0.000 0.880 357 V CB 1.252 33.075 31.823 -0.001 0.000 0.991 357 V HN 0.579 nan 8.190 nan 0.000 0.460 358 D N 4.065 124.622 120.400 0.260 0.000 2.367 358 D HA 0.033 4.673 4.640 -0.000 0.000 0.255 358 D C 0.857 177.236 176.300 0.131 0.000 1.300 358 D CA -0.046 54.174 54.000 0.367 0.000 0.959 358 D CB 0.824 41.803 40.800 0.299 0.000 1.064 358 D HN 0.656 nan 8.370 nan 0.000 0.509 359 C N 3.783 123.141 119.300 0.098 0.000 2.576 359 C HA 0.051 4.511 4.460 -0.000 0.000 0.267 359 C C 2.310 177.270 174.990 -0.050 0.000 1.364 359 C CA -0.259 58.740 59.018 -0.032 0.000 1.723 359 C CB -0.677 27.046 27.740 -0.027 0.000 1.778 359 C HN 0.622 nan 8.230 nan 0.000 0.572 360 K N 1.577 121.963 120.400 -0.024 0.000 2.057 360 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 360 K C 2.097 178.676 176.600 -0.036 0.000 1.050 360 K CA 1.102 57.366 56.287 -0.039 0.000 0.935 360 K CB 0.058 32.531 32.500 -0.045 0.000 0.715 360 K HN 0.464 nan 8.250 nan 0.000 0.439 361 K N 0.404 120.790 120.400 -0.024 0.000 2.211 361 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 361 K C 2.016 178.582 176.600 -0.057 0.000 1.050 361 K CA 0.940 57.213 56.287 -0.024 0.000 0.945 361 K CB -0.045 32.455 32.500 -0.001 0.000 0.732 361 K HN 0.202 nan 8.250 nan 0.000 0.451 362 L N 1.056 122.199 121.223 -0.134 0.000 2.131 362 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 362 L C 0.977 177.746 176.870 -0.168 0.000 1.087 362 L CA 0.494 55.177 54.840 -0.261 0.000 0.767 362 L CB 0.135 41.786 42.059 -0.679 0.000 0.917 362 L HN -0.041 nan 8.230 nan 0.000 0.441 363 V N -3.430 116.406 119.914 -0.130 0.000 2.327 363 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 363 V C -2.042 174.030 176.094 -0.036 0.000 1.019 363 V CA -1.317 60.949 62.300 -0.056 0.000 0.814 363 V CB 0.780 32.572 31.823 -0.052 0.000 1.040 363 V HN -0.069 nan 8.190 nan 0.000 0.440 364 P HA 0.010 nan 4.420 nan 0.000 0.222 364 P C 1.306 178.597 177.300 -0.014 0.000 1.157 364 P CA 0.844 63.935 63.100 -0.014 0.000 0.816 364 P CB 0.511 32.209 31.700 -0.004 0.000 0.813 365 Q N -0.398 119.398 119.800 -0.006 0.000 2.439 365 Q HA 0.011 4.351 4.340 -0.000 0.000 0.211 365 Q C 0.456 176.443 176.000 -0.022 0.000 0.978 365 Q CA 0.617 56.415 55.803 -0.009 0.000 0.897 365 Q CB -0.324 28.416 28.738 0.003 0.000 0.956 365 Q HN 0.350 nan 8.270 nan 0.000 0.483 366 I N 2.248 122.800 120.570 -0.030 0.000 2.355 366 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 366 I C -2.271 173.808 176.117 -0.064 0.000 0.999 366 I CA -2.517 58.753 61.300 -0.050 0.000 1.163 366 I CB 1.638 39.610 38.000 -0.047 0.000 1.316 366 I HN -0.141 nan 8.210 nan 0.000 0.454 367 P HA 0.183 nan 4.420 nan 0.000 0.282 367 P C 0.955 178.168 177.300 -0.146 0.000 1.249 367 P CA -0.305 62.739 63.100 -0.093 0.000 0.806 367 P CB 1.262 32.912 31.700 -0.083 0.000 0.984 368 G N 3.454 112.168 108.800 -0.143 0.000 2.783 368 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.225 368 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.225 368 G C 0.958 175.661 174.900 -0.327 0.000 1.191 368 G CA 1.556 46.551 45.100 -0.175 0.000 0.774 368 G HN 0.670 nan 8.290 nan 0.000 0.632 369 D N 0.243 120.431 120.400 -0.353 0.000 2.403 369 D HA -0.089 4.551 4.640 -0.000 0.000 0.227 369 D C 1.876 177.661 176.300 -0.859 0.000 0.995 369 D CA 0.908 54.572 54.000 -0.559 0.000 0.928 369 D CB -0.396 40.257 40.800 -0.245 0.000 0.887 369 D HN 0.533 nan 8.370 nan 0.000 0.529 370 Q N -0.902 118.508 119.800 -0.650 0.000 2.219 370 Q HA 0.156 4.496 4.340 -0.000 0.000 0.209 370 Q C -0.586 175.174 176.000 -0.400 0.000 0.854 370 Q CA -0.503 54.998 55.803 -0.504 0.000 0.960 370 Q CB 0.143 28.739 28.738 -0.236 0.000 1.116 370 Q HN 0.115 nan 8.270 nan 0.000 0.500 371 F N 0.409 120.301 119.950 -0.098 0.000 2.351 371 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 371 F C -1.702 174.045 175.800 -0.089 0.000 1.069 371 F CA 0.094 58.033 58.000 -0.101 0.000 1.077 371 F CB -0.912 37.961 39.000 -0.211 0.000 1.431 371 F HN 0.169 nan 8.300 nan 0.000 0.798 372 P HA -0.210 nan 4.420 nan 0.000 0.214 372 P C 1.570 178.887 177.300 0.029 0.000 1.162 372 P CA 2.341 65.448 63.100 0.011 0.000 0.879 372 P CB 0.070 31.757 31.700 -0.022 0.000 0.786 373 A N -0.106 122.748 122.820 0.057 0.000 1.933 373 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 373 A C 2.458 180.086 177.584 0.073 0.000 1.175 373 A CA 2.076 54.153 52.037 0.067 0.000 0.628 373 A CB -1.502 17.561 19.000 0.106 0.000 0.814 373 A HN 0.155 nan 8.150 nan 0.000 0.444 374 Q N -0.360 119.488 119.800 0.079 0.000 2.172 374 Q HA 0.077 4.417 4.340 -0.000 0.000 0.200 374 Q C 1.985 177.997 176.000 0.020 0.000 0.964 374 Q CA 1.650 57.467 55.803 0.025 0.000 0.855 374 Q CB -0.549 28.107 28.738 -0.136 0.000 0.918 374 Q HN 0.572 nan 8.270 nan 0.000 0.444 375 A N -0.829 122.010 122.820 0.031 0.000 1.930 375 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 375 A C 2.183 179.809 177.584 0.070 0.000 1.175 375 A CA 1.459 53.517 52.037 0.035 0.000 0.627 375 A CB -0.646 18.368 19.000 0.024 0.000 0.815 375 A HN 0.248 nan 8.150 nan 0.000 0.443 376 V N 0.202 120.154 119.914 0.063 0.000 2.307 376 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 376 V C 2.411 178.574 176.094 0.115 0.000 1.045 376 V CA 2.029 64.385 62.300 0.093 0.000 1.024 376 V CB -0.759 31.066 31.823 0.004 0.000 0.651 376 V HN 0.568 nan 8.190 nan 0.000 0.449 377 I N 0.764 121.388 120.570 0.091 0.000 2.151 377 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 377 I C 2.348 178.548 176.117 0.139 0.000 1.080 377 I CA 1.918 63.278 61.300 0.101 0.000 1.339 377 I CB -0.564 37.484 38.000 0.081 0.000 1.039 377 I HN 0.359 nan 8.210 nan 0.000 0.409 378 N N 0.792 119.572 118.700 0.133 0.000 2.166 378 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 378 N C 1.800 177.434 175.510 0.205 0.000 1.019 378 N CA 1.542 54.703 53.050 0.185 0.000 0.856 378 N CB -0.436 38.158 38.487 0.179 0.000 0.993 378 N HN 0.403 nan 8.380 nan 0.000 0.426 379 A N 0.547 123.461 122.820 0.157 0.000 1.929 379 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 379 A C 2.147 179.800 177.584 0.115 0.000 1.176 379 A CA 0.761 52.876 52.037 0.130 0.000 0.628 379 A CB -0.670 18.405 19.000 0.126 0.000 0.816 379 A HN 0.244 nan 8.150 nan 0.000 0.444 380 L N -1.315 119.989 121.223 0.136 0.000 2.042 380 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 380 L C 2.285 179.220 176.870 0.109 0.000 1.076 380 L CA 2.525 57.431 54.840 0.110 0.000 0.749 380 L CB -0.943 41.187 42.059 0.120 0.000 0.893 380 L HN 0.526 nan 8.230 nan 0.000 0.432 381 Y N -0.272 120.068 120.300 0.066 0.000 2.114 381 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 381 Y C 2.233 178.175 175.900 0.070 0.000 1.143 381 Y CA 2.136 60.276 58.100 0.067 0.000 1.135 381 Y CB -0.433 38.059 38.460 0.054 0.000 0.980 381 Y HN 0.195 nan 8.280 nan 0.000 0.499 382 L N 0.007 121.208 121.223 -0.038 0.000 2.083 382 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 382 L C 2.454 179.245 176.870 -0.131 0.000 1.083 382 L CA 1.423 56.196 54.840 -0.113 0.000 0.752 382 L CB -0.479 41.618 42.059 0.063 0.000 0.899 382 L HN 0.245 nan 8.230 nan 0.000 0.433 383 E N -0.407 119.750 120.200 -0.072 0.000 2.107 383 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 383 E C 2.109 178.668 176.600 -0.069 0.000 0.982 383 E CA 1.553 57.915 56.400 -0.064 0.000 0.809 383 E CB 0.115 29.784 29.700 -0.051 0.000 0.756 383 E HN 0.541 nan 8.360 nan 0.000 0.459 384 S N -2.596 113.068 115.700 -0.061 0.000 2.649 384 S HA 0.333 4.803 4.470 -0.000 0.000 0.246 384 S C 1.472 176.146 174.600 0.124 0.000 1.057 384 S CA 0.557 58.795 58.200 0.062 0.000 1.051 384 S CB 1.146 64.387 63.200 0.069 0.000 1.018 384 S HN 0.228 nan 8.310 nan 0.000 0.569 385 G N 1.096 109.809 108.800 -0.145 0.000 2.179 385 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 385 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 385 G C 0.047 175.069 174.900 0.203 0.000 0.977 385 G CA 0.119 45.159 45.100 -0.100 0.000 0.641 385 G HN 0.780 nan 8.290 nan 0.000 0.533 386 V N 0.988 121.034 119.914 0.219 0.000 2.583 386 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 386 V C 0.881 177.126 176.094 0.253 0.000 1.051 386 V CA -0.076 62.348 62.300 0.206 0.000 1.010 386 V CB 1.539 33.458 31.823 0.160 0.000 0.988 386 V HN 0.522 nan 8.190 nan 0.000 0.478 387 R N 3.663 124.254 120.500 0.153 0.000 2.343 387 R HA 0.735 5.075 4.340 -0.000 0.000 0.320 387 R C -0.403 175.901 176.300 0.007 0.000 0.956 387 R CA -0.121 56.033 56.100 0.091 0.000 0.836 387 R CB 1.303 31.602 30.300 -0.003 0.000 1.151 387 R HN 0.843 nan 8.270 nan 0.000 0.450 388 A N 3.355 126.181 122.820 0.009 0.000 2.414 388 A HA 0.742 5.062 4.320 -0.000 0.000 0.278 388 A C -1.366 176.205 177.584 -0.021 0.000 1.228 388 A CA -0.736 51.288 52.037 -0.022 0.000 0.857 388 A CB 1.926 20.919 19.000 -0.012 0.000 1.389 388 A HN 0.511 nan 8.150 nan 0.000 0.452 389 V N -0.163 119.748 119.914 -0.004 0.000 2.789 389 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 389 V C -0.614 175.547 176.094 0.111 0.000 1.073 389 V CA -0.635 61.711 62.300 0.076 0.000 0.921 389 V CB 1.737 33.628 31.823 0.115 0.000 1.009 389 V HN 0.943 nan 8.190 nan 0.000 0.426 390 E N 5.257 125.575 120.200 0.196 0.000 2.290 390 E HA 0.214 4.564 4.350 -0.000 0.000 0.277 390 E C -0.958 175.739 176.600 0.162 0.000 1.035 390 E CA -0.341 56.173 56.400 0.189 0.000 0.873 390 E CB 1.044 30.896 29.700 0.254 0.000 1.029 390 E HN 0.521 nan 8.360 nan 0.000 0.419 391 I N 5.120 125.793 120.570 0.171 0.000 2.934 391 I HA 0.280 4.450 4.170 -0.000 0.000 0.312 391 I C 0.545 176.753 176.117 0.153 0.000 1.342 391 I CA -0.111 61.298 61.300 0.181 0.000 0.946 391 I CB 0.164 38.369 38.000 0.341 0.000 2.034 391 I HN 0.545 nan 8.210 nan 0.000 0.604 392 G N 1.667 110.524 108.800 0.094 0.000 3.310 392 G HA2 0.280 4.240 3.960 -0.000 0.000 0.174 392 G HA3 0.280 4.240 3.960 -0.000 0.000 0.174 392 G C 0.705 175.648 174.900 0.072 0.000 1.097 392 G CA 0.573 45.718 45.100 0.074 0.000 0.795 392 G HN 0.234 nan 8.290 nan 0.000 0.670 393 S N -0.825 114.967 115.700 0.152 0.000 2.478 393 S HA 0.120 4.590 4.470 -0.000 0.000 0.222 393 S C 1.997 176.821 174.600 0.374 0.000 1.008 393 S CA 0.786 59.105 58.200 0.199 0.000 0.928 393 S CB -0.193 63.090 63.200 0.138 0.000 0.781 393 S HN 0.343 nan 8.310 nan 0.000 0.518 394 F N 2.771 122.825 119.950 0.173 0.000 2.102 394 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 394 F C 1.795 177.508 175.800 -0.144 0.000 1.105 394 F CA 0.934 58.774 58.000 -0.265 0.000 1.239 394 F CB -0.794 37.852 39.000 -0.589 0.000 0.991 394 F HN 0.325 nan 8.300 nan 0.000 0.474 395 L N -0.253 120.856 121.223 -0.191 0.000 2.109 395 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 395 L C 2.069 178.762 176.870 -0.295 0.000 1.086 395 L CA 1.451 56.018 54.840 -0.455 0.000 0.760 395 L CB -1.211 40.567 42.059 -0.468 0.000 0.910 395 L HN 0.177 nan 8.230 nan 0.000 0.437 396 L N 0.415 121.570 121.223 -0.115 0.000 2.079 396 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 396 L C 1.478 178.322 176.870 -0.044 0.000 1.081 396 L CA 1.366 56.173 54.840 -0.055 0.000 0.752 396 L CB -1.366 40.696 42.059 0.005 0.000 0.896 396 L HN 0.623 nan 8.230 nan 0.000 0.433 397 G N -0.975 107.823 108.800 -0.005 0.000 2.750 397 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.228 397 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.228 397 G C -0.036 174.893 174.900 0.049 0.000 1.367 397 G CA -0.082 45.025 45.100 0.011 0.000 0.871 397 G HN 0.377 nan 8.290 nan 0.000 0.560 398 R N 0.032 120.548 120.500 0.026 0.000 2.615 398 R HA 0.419 4.759 4.340 -0.000 0.000 0.270 398 R C 0.002 176.306 176.300 0.007 0.000 1.081 398 R CA 0.024 56.139 56.100 0.025 0.000 1.154 398 R CB 0.496 30.797 30.300 0.001 0.000 1.063 398 R HN 0.694 nan 8.270 nan 0.000 0.519 399 D N 1.551 121.959 120.400 0.013 0.000 2.264 399 D HA 0.107 4.747 4.640 -0.000 0.000 0.250 399 D C -1.550 174.748 176.300 -0.004 0.000 1.113 399 D CA -1.913 52.090 54.000 0.006 0.000 0.871 399 D CB 1.231 42.039 40.800 0.013 0.000 1.167 399 D HN 0.149 nan 8.370 nan 0.000 0.447 400 P HA -0.066 nan 4.420 nan 0.000 0.223 400 P C 0.681 177.976 177.300 -0.009 0.000 1.151 400 P CA 0.710 63.803 63.100 -0.013 0.000 0.787 400 P CB 0.183 31.874 31.700 -0.015 0.000 0.788 401 A N 0.644 123.460 122.820 -0.006 0.000 1.835 401 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 401 A C 2.346 179.927 177.584 -0.004 0.000 1.210 401 A CA 2.530 54.564 52.037 -0.005 0.000 0.605 401 A CB -1.712 17.285 19.000 -0.004 0.000 0.860 401 A HN 0.329 nan 8.150 nan 0.000 0.447 402 T N -3.889 110.664 114.554 -0.002 0.000 2.809 402 T HA 0.337 4.687 4.350 -0.000 0.000 0.260 402 T C 1.613 176.312 174.700 -0.001 0.000 1.039 402 T CA 1.500 63.599 62.100 -0.000 0.000 1.141 402 T CB -0.567 68.304 68.868 0.005 0.000 0.869 402 T HN 1.818 nan 8.240 nan 0.000 0.437 403 G N 1.659 110.458 108.800 -0.002 0.000 2.141 403 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.242 403 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.242 403 G C -0.232 174.669 174.900 0.002 0.000 0.982 403 G CA 0.145 45.241 45.100 -0.007 0.000 0.662 403 G HN 0.725 nan 8.290 nan 0.000 0.527 404 E N -0.172 120.036 120.200 0.013 0.000 2.281 404 E HA 0.509 4.859 4.350 -0.000 0.000 0.262 404 E C 0.092 176.718 176.600 0.043 0.000 0.933 404 E CA -1.316 55.100 56.400 0.026 0.000 0.809 404 E CB 0.688 30.400 29.700 0.021 0.000 1.242 404 E HN 0.106 nan 8.360 nan 0.000 0.418 405 Q N 2.098 121.935 119.800 0.061 0.000 2.751 405 Q HA -0.134 4.206 4.340 -0.000 0.000 0.338 405 Q C -0.381 175.660 176.000 0.067 0.000 1.085 405 Q CA 0.695 56.546 55.803 0.080 0.000 1.123 405 Q CB -0.134 28.633 28.738 0.049 0.000 0.975 405 Q HN 0.423 nan 8.270 nan 0.000 0.399 406 K N 4.174 124.615 120.400 0.069 0.000 2.382 406 K HA -0.007 4.313 4.320 -0.000 0.000 0.275 406 K C -0.381 176.263 176.600 0.074 0.000 1.009 406 K CA -0.351 55.975 56.287 0.064 0.000 0.970 406 K CB 0.452 32.978 32.500 0.044 0.000 0.934 406 K HN 0.728 nan 8.250 nan 0.000 0.479 407 H N 1.987 121.055 119.070 -0.002 0.000 2.803 407 H HA 0.219 4.775 4.556 0.000 0.000 0.330 407 H C -1.120 174.197 175.328 -0.018 0.000 1.057 407 H CA 0.163 56.202 56.048 -0.014 0.000 1.458 407 H CB 0.995 30.739 29.762 -0.029 0.000 1.470 407 H HN 0.705 nan 8.280 nan 0.000 0.560 408 A N 5.116 127.670 122.820 -0.443 0.000 2.288 408 A HA 0.175 4.495 4.320 -0.000 0.000 0.320 408 A C 0.745 178.165 177.584 -0.273 0.000 1.217 408 A CA -0.801 51.087 52.037 -0.249 0.000 0.840 408 A CB 0.728 19.627 19.000 -0.169 0.000 1.179 408 A HN 0.846 nan 8.150 nan 0.000 0.504 409 D N 1.723 122.043 120.400 -0.132 0.000 2.127 409 D HA -0.081 4.559 4.640 -0.000 0.000 0.206 409 D C 0.653 176.843 176.300 -0.183 0.000 0.989 409 D CA 1.504 55.416 54.000 -0.146 0.000 0.877 409 D CB -0.072 40.590 40.800 -0.231 0.000 1.042 409 D HN 0.525 nan 8.370 nan 0.000 0.455 410 M N 1.011 120.467 119.600 -0.240 0.000 2.264 410 M HA 0.183 4.663 4.480 -0.000 0.000 0.352 410 M C -0.231 175.852 176.300 -0.361 0.000 1.173 410 M CA -0.118 54.929 55.300 -0.422 0.000 1.075 410 M CB 1.618 33.692 32.600 -0.877 0.000 1.621 410 M HN -0.148 nan 8.290 nan 0.000 0.457 411 E N 3.041 123.069 120.200 -0.287 0.000 2.490 411 E HA 0.332 4.682 4.350 -0.000 0.000 0.232 411 E C -0.977 175.637 176.600 0.023 0.000 1.091 411 E CA -0.156 56.182 56.400 -0.104 0.000 1.050 411 E CB -0.119 29.552 29.700 -0.049 0.000 1.342 411 E HN 0.307 nan 8.360 nan 0.000 0.454 412 F N 1.053 121.062 119.950 0.098 0.000 2.370 412 F HA 0.381 4.908 4.527 -0.000 0.000 0.324 412 F C 0.825 176.663 175.800 0.064 0.000 1.116 412 F CA -1.132 56.942 58.000 0.123 0.000 1.123 412 F CB 0.706 39.880 39.000 0.290 0.000 1.238 412 F HN 0.136 nan 8.300 nan 0.000 0.536 413 M N 3.865 123.602 119.600 0.228 0.000 2.181 413 M HA 0.420 4.900 4.480 -0.000 0.000 0.323 413 M C -0.902 175.317 176.300 -0.135 0.000 1.004 413 M CA -0.490 54.840 55.300 0.050 0.000 0.941 413 M CB 1.194 33.809 32.600 0.025 0.000 1.579 413 M HN 0.636 nan 8.290 nan 0.000 0.427 414 R N 5.236 125.589 120.500 -0.245 0.000 2.265 414 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 414 R C -1.547 174.548 176.300 -0.341 0.000 1.006 414 R CA -0.434 55.311 56.100 -0.592 0.000 0.880 414 R CB 0.852 30.736 30.300 -0.694 0.000 1.077 414 R HN 0.872 nan 8.270 nan 0.000 0.454 415 L N 5.370 126.382 121.223 -0.352 0.000 2.360 415 L HA 0.278 4.618 4.340 -0.000 0.000 0.265 415 L C -0.375 176.378 176.870 -0.194 0.000 1.066 415 L CA -0.519 54.203 54.840 -0.198 0.000 0.929 415 L CB 1.350 43.323 42.059 -0.144 0.000 1.306 415 L HN 0.682 nan 8.230 nan 0.000 0.434 416 T N 2.227 116.699 114.554 -0.137 0.000 2.771 416 T HA 0.478 4.828 4.350 -0.000 0.000 0.291 416 T C 0.080 174.789 174.700 0.014 0.000 0.954 416 T CA -0.496 61.569 62.100 -0.060 0.000 1.045 416 T CB 1.673 70.557 68.868 0.027 0.000 0.917 416 T HN 0.094 nan 8.240 nan 0.000 0.484 417 I N 2.716 123.320 120.570 0.057 0.000 2.354 417 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 417 I C 0.825 177.039 176.117 0.162 0.000 1.007 417 I CA -1.461 59.900 61.300 0.102 0.000 1.167 417 I CB 0.124 38.168 38.000 0.074 0.000 1.320 417 I HN 0.771 nan 8.210 nan 0.000 0.458 418 A N 7.665 130.608 122.820 0.205 0.000 2.466 418 A HA 0.337 4.657 4.320 -0.000 0.000 0.238 418 A C 0.506 178.188 177.584 0.163 0.000 1.074 418 A CA -0.277 51.859 52.037 0.166 0.000 0.774 418 A CB 0.221 19.302 19.000 0.135 0.000 1.015 418 A HN 0.693 nan 8.150 nan 0.000 0.498 419 R N 1.102 121.685 120.500 0.138 0.000 2.298 419 R HA 0.394 4.734 4.340 -0.000 0.000 0.310 419 R C 0.092 176.470 176.300 0.130 0.000 1.068 419 R CA -0.305 55.907 56.100 0.187 0.000 0.957 419 R CB 0.416 30.839 30.300 0.205 0.000 1.003 419 R HN 0.820 nan 8.270 nan 0.000 0.454 420 R N 0.586 121.234 120.500 0.247 0.000 3.770 420 R HA -0.190 4.150 4.340 -0.000 0.000 0.305 420 R C 0.318 176.659 176.300 0.069 0.000 1.184 420 R CA 0.472 56.676 56.100 0.173 0.000 0.823 420 R CB -2.141 28.028 30.300 -0.219 0.000 1.285 420 R HN 0.462 nan 8.270 nan 0.000 0.499 421 V N -1.344 118.590 119.914 0.032 0.000 2.908 421 V HA 0.103 4.223 4.120 -0.000 0.000 0.240 421 V C 0.509 176.404 176.094 -0.332 0.000 1.117 421 V CA 1.161 63.315 62.300 -0.243 0.000 1.133 421 V CB 0.042 31.580 31.823 -0.475 0.000 0.857 421 V HN 0.166 nan 8.190 nan 0.000 0.478 422 Y N 0.942 121.322 120.300 0.133 0.000 2.446 422 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 422 Y C 0.829 176.936 175.900 0.345 0.000 1.055 422 Y CA -0.997 57.209 58.100 0.177 0.000 1.101 422 Y CB 1.294 39.778 38.460 0.041 0.000 1.221 422 Y HN 0.115 nan 8.280 nan 0.000 0.460 423 T N -2.305 112.656 114.554 0.678 0.000 2.810 423 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 423 T C 0.844 175.688 174.700 0.241 0.000 0.973 423 T CA -0.725 61.577 62.100 0.335 0.000 0.949 423 T CB 0.677 69.627 68.868 0.136 0.000 1.075 423 T HN 0.548 nan 8.240 nan 0.000 0.537 424 N N 0.714 119.483 118.700 0.115 0.000 2.381 424 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 424 N C 1.241 176.812 175.510 0.101 0.000 1.025 424 N CA 0.683 53.767 53.050 0.057 0.000 0.888 424 N CB -0.380 37.988 38.487 -0.198 0.000 0.965 424 N HN 0.589 nan 8.380 nan 0.000 0.438 425 D N -0.030 120.385 120.400 0.025 0.000 2.178 425 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 425 D C 1.433 177.746 176.300 0.022 0.000 0.974 425 D CA 0.915 54.917 54.000 0.003 0.000 0.841 425 D CB -0.202 40.552 40.800 -0.077 0.000 0.953 425 D HN 0.500 nan 8.370 nan 0.000 0.478 426 H N -0.187 118.973 119.070 0.150 0.000 2.389 426 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 426 H C 2.114 177.515 175.328 0.121 0.000 1.081 426 H CA 0.747 56.859 56.048 0.107 0.000 1.345 426 H CB 0.125 29.922 29.762 0.059 0.000 1.393 426 H HN -0.015 nan 8.280 nan 0.000 0.520 427 M N 0.531 120.279 119.600 0.247 0.000 2.159 427 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 427 M C 1.324 177.738 176.300 0.189 0.000 1.063 427 M CA 1.212 56.634 55.300 0.203 0.000 1.110 427 M CB -0.522 32.248 32.600 0.283 0.000 1.374 427 M HN 0.277 nan 8.290 nan 0.000 0.411 428 D N -0.869 119.674 120.400 0.239 0.000 2.144 428 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 428 D C 1.905 178.287 176.300 0.136 0.000 0.984 428 D CA 1.031 55.136 54.000 0.174 0.000 0.834 428 D CB -0.374 40.536 40.800 0.184 0.000 0.955 428 D HN 0.423 nan 8.370 nan 0.000 0.465 429 Y N 1.190 121.540 120.300 0.083 0.000 2.145 429 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 429 Y C 2.216 178.152 175.900 0.060 0.000 1.145 429 Y CA 1.327 59.481 58.100 0.090 0.000 1.148 429 Y CB -0.312 38.245 38.460 0.161 0.000 0.981 429 Y HN -0.109 nan 8.280 nan 0.000 0.507 430 I N -0.007 120.658 120.570 0.158 0.000 2.179 430 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 430 I C 2.695 178.785 176.117 -0.046 0.000 1.088 430 I CA 1.330 62.657 61.300 0.045 0.000 1.357 430 I CB -0.793 37.235 38.000 0.047 0.000 1.051 430 I HN 0.326 nan 8.210 nan 0.000 0.409 431 A N 0.630 123.430 122.820 -0.034 0.000 1.883 431 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 431 A C 1.959 179.497 177.584 -0.077 0.000 1.186 431 A CA 2.269 54.270 52.037 -0.060 0.000 0.624 431 A CB -0.744 18.204 19.000 -0.087 0.000 0.822 431 A HN 0.382 nan 8.150 nan 0.000 0.444 432 D N 0.205 120.547 120.400 -0.096 0.000 2.123 432 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 432 D C 2.195 178.394 176.300 -0.167 0.000 0.992 432 D CA 1.595 55.523 54.000 -0.121 0.000 0.833 432 D CB -0.585 40.149 40.800 -0.111 0.000 0.954 432 D HN 0.447 nan 8.370 nan 0.000 0.455 433 A N 0.636 123.306 122.820 -0.251 0.000 1.902 433 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 433 A C 2.156 179.674 177.584 -0.110 0.000 1.181 433 A CA 1.032 52.935 52.037 -0.224 0.000 0.623 433 A CB -0.707 18.133 19.000 -0.268 0.000 0.818 433 A HN 0.215 nan 8.150 nan 0.000 0.443 434 L N -0.084 121.105 121.223 -0.057 0.000 2.027 434 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 434 L C 2.273 179.152 176.870 0.016 0.000 1.074 434 L CA 1.631 56.491 54.840 0.032 0.000 0.745 434 L CB -0.502 41.597 42.059 0.066 0.000 0.898 434 L HN 0.436 nan 8.230 nan 0.000 0.433 435 I N -0.475 120.082 120.570 -0.021 0.000 2.194 435 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 435 I C 2.291 178.347 176.117 -0.102 0.000 1.093 435 I CA 1.493 62.770 61.300 -0.039 0.000 1.355 435 I CB -0.991 36.982 38.000 -0.044 0.000 1.046 435 I HN 0.425 nan 8.210 nan 0.000 0.413 436 G N 0.256 108.983 108.800 -0.121 0.000 2.625 436 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 436 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 436 G C 1.509 176.283 174.900 -0.211 0.000 1.132 436 G CA 0.199 45.212 45.100 -0.145 0.000 0.782 436 G HN 0.327 nan 8.290 nan 0.000 0.538 437 L N -0.845 120.195 121.223 -0.305 0.000 2.607 437 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 437 L C 2.527 178.771 176.870 -1.044 0.000 1.123 437 L CA -0.074 54.437 54.840 -0.548 0.000 0.890 437 L CB 0.019 41.778 42.059 -0.500 0.000 1.103 437 L HN 0.143 nan 8.230 nan 0.000 0.468 438 K N 0.706 120.674 120.400 -0.720 0.000 2.052 438 K HA -0.268 4.052 4.320 -0.000 0.000 0.215 438 K C 1.806 178.175 176.600 -0.386 0.000 1.053 438 K CA 1.984 57.955 56.287 -0.527 0.000 0.934 438 K CB 0.012 32.424 32.500 -0.147 0.000 0.717 438 K HN 0.344 nan 8.250 nan 0.000 0.450 439 E N -0.054 119.983 120.200 -0.271 0.000 2.204 439 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 439 E C 1.740 178.248 176.600 -0.153 0.000 0.989 439 E CA 0.852 57.161 56.400 -0.151 0.000 0.824 439 E CB 0.154 29.788 29.700 -0.109 0.000 0.756 439 E HN 0.239 nan 8.360 nan 0.000 0.477 440 K N -0.015 120.229 120.400 -0.260 0.000 2.296 440 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 440 K C 1.638 178.218 176.600 -0.034 0.000 1.048 440 K CA 0.395 56.588 56.287 -0.156 0.000 0.966 440 K CB 0.006 32.406 32.500 -0.166 0.000 0.754 440 K HN 0.041 nan 8.250 nan 0.000 0.466 441 F N 1.582 121.529 119.950 -0.005 0.000 2.120 441 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 441 F C 2.524 178.322 175.800 -0.003 0.000 1.095 441 F CA 1.132 59.132 58.000 -0.002 0.000 1.249 441 F CB -1.244 37.756 39.000 0.001 0.000 0.995 441 F HN 0.036 nan 8.300 nan 0.000 0.480 442 A N 0.087 123.012 122.820 0.176 0.000 1.865 442 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 442 A C 2.207 179.828 177.584 0.062 0.000 1.191 442 A CA 2.688 54.781 52.037 0.094 0.000 0.623 442 A CB -1.528 17.507 19.000 0.059 0.000 0.826 442 A HN 0.432 nan 8.150 nan 0.000 0.444 443 T N -1.385 113.197 114.554 0.045 0.000 3.163 443 T HA 0.214 4.564 4.350 -0.000 0.000 0.260 443 T C 0.568 175.287 174.700 0.032 0.000 1.156 443 T CA -0.050 62.066 62.100 0.027 0.000 1.072 443 T CB -0.838 68.037 68.868 0.011 0.000 0.937 443 T HN 0.253 nan 8.240 nan 0.000 0.528 444 L N 1.717 122.975 121.223 0.058 0.000 2.584 444 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 444 L C 1.642 178.523 176.870 0.018 0.000 1.195 444 L CA -0.197 54.674 54.840 0.052 0.000 0.920 444 L CB 0.418 42.532 42.059 0.092 0.000 1.173 444 L HN 0.182 nan 8.230 nan 0.000 0.489 445 K N 2.807 123.206 120.400 -0.002 0.000 1.973 445 K HA 0.073 4.393 4.320 -0.000 0.000 0.212 445 K C 0.875 177.452 176.600 -0.037 0.000 1.047 445 K CA 0.938 57.211 56.287 -0.024 0.000 0.937 445 K CB -0.146 32.331 32.500 -0.039 0.000 0.721 445 K HN 0.904 nan 8.250 nan 0.000 0.440 446 G N -0.722 108.049 108.800 -0.047 0.000 2.357 446 G HA2 0.062 4.022 3.960 -0.000 0.000 0.643 446 G HA3 0.062 4.022 3.960 -0.000 0.000 0.643 446 G C -1.764 173.085 174.900 -0.085 0.000 1.358 446 G CA -1.102 43.960 45.100 -0.064 0.000 0.986 446 G HN 0.050 nan 8.290 nan 0.000 0.620 447 L N 0.170 121.342 121.223 -0.085 0.000 2.362 447 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 447 L C 0.304 177.122 176.870 -0.088 0.000 1.002 447 L CA -0.803 53.982 54.840 -0.091 0.000 0.818 447 L CB 2.253 44.271 42.059 -0.069 0.000 1.298 447 L HN 0.714 nan 8.230 nan 0.000 0.420 448 E N 0.801 120.943 120.200 -0.096 0.000 2.249 448 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 448 E C -1.454 175.103 176.600 -0.073 0.000 0.950 448 E CA -0.814 55.564 56.400 -0.037 0.000 0.827 448 E CB 2.091 31.794 29.700 0.006 0.000 1.220 448 E HN 0.229 nan 8.360 nan 0.000 0.411 449 F N 1.201 121.218 119.950 0.112 0.000 2.384 449 F HA 0.121 4.648 4.527 -0.000 0.000 0.338 449 F C 1.594 177.453 175.800 0.099 0.000 1.103 449 F CA 0.217 58.282 58.000 0.109 0.000 1.157 449 F CB 1.107 40.167 39.000 0.102 0.000 1.167 449 F HN 0.565 nan 8.300 nan 0.000 0.529 450 E N 2.301 122.703 120.200 0.337 0.000 2.290 450 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 450 E C -1.038 175.766 176.600 0.339 0.000 0.948 450 E CA 0.383 56.945 56.400 0.271 0.000 0.895 450 E CB 0.556 30.396 29.700 0.232 0.000 0.865 450 E HN 0.572 nan 8.360 nan 0.000 0.486 451 Y N 0.626 121.089 120.300 0.271 0.000 2.399 451 Y HA 0.358 4.908 4.550 0.000 0.000 0.327 451 Y C -1.950 174.082 175.900 0.220 0.000 1.111 451 Y CA -0.981 57.232 58.100 0.189 0.000 1.047 451 Y CB 1.437 39.979 38.460 0.138 0.000 1.259 451 Y HN -0.106 nan 8.280 nan 0.000 0.434 452 E N 8.871 128.654 120.200 -0.695 0.000 2.182 452 E HA 0.452 4.802 4.350 -0.000 0.000 0.258 452 E C -2.816 173.237 176.600 -0.912 0.000 0.879 452 E CA -2.530 53.306 56.400 -0.940 0.000 0.754 452 E CB 1.518 30.445 29.700 -1.289 0.000 1.162 452 E HN 0.423 nan 8.360 nan 0.000 0.419 453 P HA 0.155 nan 4.420 nan 0.000 0.275 453 P C -2.301 174.858 177.300 -0.235 0.000 1.227 453 P CA -1.296 61.572 63.100 -0.387 0.000 0.781 453 P CB 0.690 32.315 31.700 -0.126 0.000 0.906 454 P HA -0.111 nan 4.420 nan 0.000 0.216 454 P C 0.207 177.455 177.300 -0.086 0.000 1.150 454 P CA 1.326 64.368 63.100 -0.097 0.000 0.837 454 P CB 0.005 31.677 31.700 -0.047 0.000 0.786 455 V N -5.915 113.960 119.914 -0.065 0.000 3.078 455 V HA 0.380 4.500 4.120 -0.000 0.000 0.311 455 V C -0.046 176.019 176.094 -0.049 0.000 1.138 455 V CA -1.595 60.671 62.300 -0.057 0.000 1.007 455 V CB 1.446 33.248 31.823 -0.035 0.000 1.045 455 V HN -0.166 nan 8.190 nan 0.000 0.432 456 L N 0.703 121.891 121.223 -0.059 0.000 3.879 456 L HA -0.224 4.116 4.340 -0.000 0.000 0.481 456 L C 1.865 178.677 176.870 -0.097 0.000 1.232 456 L CA 1.142 55.953 54.840 -0.047 0.000 0.736 456 L CB -1.138 40.993 42.059 0.120 0.000 1.511 456 L HN 1.059 nan 8.230 nan 0.000 0.830 457 R N -0.409 119.982 120.500 -0.181 0.000 2.240 457 R HA -0.081 4.259 4.340 -0.000 0.000 0.203 457 R C 2.109 178.209 176.300 -0.334 0.000 1.011 457 R CA 1.066 57.057 56.100 -0.182 0.000 1.007 457 R CB -0.318 29.886 30.300 -0.159 0.000 0.911 457 R HN 0.754 nan 8.270 nan 0.000 0.468 458 H N 0.459 119.096 119.070 -0.722 0.000 2.423 458 H HA -0.075 4.481 4.556 0.000 0.000 0.297 458 H C 0.706 175.676 175.328 -0.596 0.000 1.075 458 H CA 1.232 56.647 56.048 -1.056 0.000 1.342 458 H CB -0.047 29.096 29.762 -1.032 0.000 1.395 458 H HN 0.270 nan 8.280 nan 0.000 0.530 459 F N 1.510 121.033 119.950 -0.712 0.000 2.335 459 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 459 F C 2.260 177.910 175.800 -0.249 0.000 1.091 459 F CA 1.670 59.237 58.000 -0.721 0.000 1.399 459 F CB -0.125 38.492 39.000 -0.638 0.000 1.067 459 F HN 0.335 nan 8.300 nan 0.000 0.520 460 T N -3.436 111.175 114.554 0.094 0.000 3.087 460 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 460 T C 0.664 175.555 174.700 0.318 0.000 0.956 460 T CA 0.075 62.295 62.100 0.200 0.000 0.894 460 T CB -0.510 68.489 68.868 0.218 0.000 1.160 460 T HN 0.097 nan 8.240 nan 0.000 0.532 461 A N 2.159 125.149 122.820 0.283 0.000 2.520 461 A HA 0.505 4.825 4.320 -0.000 0.000 0.235 461 A C 0.317 178.157 177.584 0.428 0.000 1.065 461 A CA -0.249 52.012 52.037 0.373 0.000 0.764 461 A CB 0.120 19.484 19.000 0.606 0.000 1.002 461 A HN 0.514 nan 8.150 nan 0.000 0.502 462 R N 1.246 122.045 120.500 0.498 0.000 2.265 462 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 462 R C -0.905 175.571 176.300 0.292 0.000 1.006 462 R CA -0.220 56.095 56.100 0.359 0.000 0.880 462 R CB 0.854 31.358 30.300 0.339 0.000 1.077 462 R HN 0.671 nan 8.270 nan 0.000 0.454 463 L N 2.411 123.736 121.223 0.171 0.000 2.286 463 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 463 L C -0.253 176.684 176.870 0.112 0.000 1.012 463 L CA -1.011 53.842 54.840 0.021 0.000 0.818 463 L CB 1.617 43.547 42.059 -0.215 0.000 1.337 463 L HN 0.551 nan 8.230 nan 0.000 0.438 464 K N 0.366 120.740 120.400 -0.043 0.000 2.498 464 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 464 K C -3.038 173.388 176.600 -0.289 0.000 0.933 464 K CA -1.802 54.384 56.287 -0.167 0.000 0.806 464 K CB 2.473 34.951 32.500 -0.037 0.000 1.301 464 K HN 0.127 nan 8.250 nan 0.000 0.432 465 P HA 0.088 nan 4.420 nan 0.000 0.271 465 P C -0.120 177.066 177.300 -0.191 0.000 1.216 465 P CA -0.149 62.740 63.100 -0.350 0.000 0.771 465 P CB 0.691 32.127 31.700 -0.441 0.000 0.864 466 I N 0.000 120.492 120.570 -0.131 0.000 2.984 466 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 466 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 466 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 466 I HN 0.000 nan 8.210 nan 0.000 0.494