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 2v3c_1_D DATA FIRST_RESID 2 DATA SEQUENCE MDKLGENLNK ALNKLKAAAF VDKKLIKEVI KDIQRALIQA DVNVKLVLKM DATA SEQUENCE SKEIERRALE EKTPKGLSKK EHIIKIVYEE LVKLLGEEAK KLELNPKKQN DATA SEQUENCE VILLVGIQGS GKTTTAAKLA RYIQKRGLKP ALIAADTYRP AAYEQLKQLA DATA SEQUENCE EKIHVPIYGD ETRTKSPVDI VKEGMEKFKK ADVLIIDTAG RHKEEKGLLE DATA SEQUENCE EMKQIKEITN PDEIILVIDG TIGQQAGIQA KAFKEAVGEI GSIIVTKLDG DATA SEQUENCE SAKGGGALSA VAETKAPIKF IGIGEGIDDL EPFDPKKFIS RLLGMGDLES DATA SEQUENCE LLEKAEDMVD EKTEESIDAI MRGKFTLNEL MTQLEAIEXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXLTEAKIK KYKVIISSMT KEERENPKII KASRIRRIAR DATA SEQUENCE GSGTTENDVR EVLRYYETTK NAIDKLH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.316 176.300 0.027 0.000 1.140 2 M CA 0.000 55.350 55.300 0.084 0.000 0.988 2 M CB 0.000 32.689 32.600 0.148 0.000 1.302 3 D N 0.267 120.678 120.400 0.018 0.000 2.422 3 D HA 0.140 4.780 4.640 0.000 0.000 0.218 3 D C 1.126 177.427 176.300 0.002 0.000 1.047 3 D CA 0.630 54.629 54.000 -0.001 0.000 0.885 3 D CB 0.288 41.089 40.800 0.002 0.000 1.035 3 D HN 0.336 nan 8.370 nan 0.000 0.502 4 K N 0.265 120.673 120.400 0.013 0.000 2.365 4 K HA 0.117 4.437 4.320 0.000 0.000 0.197 4 K C 1.420 178.030 176.600 0.017 0.000 1.042 4 K CA 0.235 56.530 56.287 0.014 0.000 0.987 4 K CB 0.608 33.118 32.500 0.017 0.000 0.779 4 K HN 0.026 nan 8.250 nan 0.000 0.484 5 L N -0.079 121.159 121.223 0.025 0.000 2.269 5 L HA 0.168 4.508 4.340 0.000 0.000 0.200 5 L C 1.907 178.789 176.870 0.021 0.000 1.069 5 L CA 1.658 56.519 54.840 0.034 0.000 0.804 5 L CB -1.030 41.068 42.059 0.066 0.000 0.987 5 L HN 0.193 nan 8.230 nan 0.000 0.468 6 G N -0.723 108.076 108.800 -0.000 0.000 2.425 6 G HA2 -0.239 3.721 3.960 0.000 0.000 0.213 6 G HA3 -0.239 3.721 3.960 0.000 0.000 0.213 6 G C 1.387 176.272 174.900 -0.025 0.000 1.201 6 G CA 0.574 45.655 45.100 -0.031 0.000 0.799 6 G HN 0.441 nan 8.290 nan 0.000 0.534 7 E N 0.733 120.919 120.200 -0.025 0.000 2.097 7 E HA -0.219 4.131 4.350 0.000 0.000 0.196 7 E C 2.280 178.875 176.600 -0.008 0.000 1.000 7 E CA 1.487 57.876 56.400 -0.018 0.000 0.804 7 E CB -0.115 29.576 29.700 -0.014 0.000 0.740 7 E HN 0.392 nan 8.360 nan 0.000 0.454 8 N N 0.302 119.001 118.700 -0.002 0.000 2.270 8 N HA -0.122 4.618 4.740 0.000 0.000 0.181 8 N C 1.632 177.144 175.510 0.004 0.000 1.016 8 N CA 0.663 53.714 53.050 0.003 0.000 0.870 8 N CB -0.198 38.293 38.487 0.007 0.000 0.979 8 N HN 0.144 nan 8.380 nan 0.000 0.431 9 L N 0.819 122.046 121.223 0.005 0.000 2.046 9 L HA -0.070 4.270 4.340 0.000 0.000 0.208 9 L C 1.153 178.027 176.870 0.006 0.000 1.077 9 L CA 1.790 56.636 54.840 0.009 0.000 0.747 9 L CB -0.675 41.391 42.059 0.012 0.000 0.896 9 L HN 0.269 nan 8.230 nan 0.000 0.432 10 N N -1.742 116.958 118.700 -0.001 0.000 2.322 10 N HA -0.087 4.653 4.740 0.000 0.000 0.194 10 N C 1.439 176.947 175.510 -0.004 0.000 1.126 10 N CA -0.103 52.946 53.050 -0.002 0.000 0.845 10 N CB 0.157 38.639 38.487 -0.009 0.000 0.976 10 N HN 0.165 nan 8.380 nan 0.000 0.475 11 K N 0.894 121.292 120.400 -0.002 0.000 2.161 11 K HA 0.278 4.598 4.320 0.000 0.000 0.205 11 K C 1.782 178.382 176.600 0.000 0.000 1.035 11 K CA 0.953 57.239 56.287 -0.002 0.000 0.970 11 K CB -0.581 31.919 32.500 -0.001 0.000 0.866 11 K HN 0.099 nan 8.250 nan 0.000 0.461 12 A N 1.325 124.147 122.820 0.003 0.000 1.958 12 A HA -0.196 4.124 4.320 0.000 0.000 0.221 12 A C 2.243 179.828 177.584 0.002 0.000 1.178 12 A CA 1.798 53.837 52.037 0.003 0.000 0.642 12 A CB -0.787 18.216 19.000 0.006 0.000 0.816 12 A HN 0.365 nan 8.150 nan 0.000 0.453 13 L N -0.878 120.346 121.223 0.001 0.000 2.072 13 L HA -0.124 4.216 4.340 0.000 0.000 0.205 13 L C 2.148 179.015 176.870 -0.005 0.000 1.079 13 L CA 1.673 56.513 54.840 -0.001 0.000 0.752 13 L CB -0.351 41.709 42.059 0.001 0.000 0.906 13 L HN 0.480 nan 8.230 nan 0.000 0.436 14 N N 0.019 118.716 118.700 -0.005 0.000 2.585 14 N HA -0.163 4.577 4.740 0.000 0.000 0.188 14 N C 1.103 176.609 175.510 -0.006 0.000 1.102 14 N CA 0.695 53.741 53.050 -0.007 0.000 0.920 14 N CB 0.155 38.639 38.487 -0.006 0.000 0.963 14 N HN 0.078 nan 8.380 nan 0.000 0.447 15 K N 0.235 120.632 120.400 -0.004 0.000 2.505 15 K HA 0.133 4.453 4.320 0.000 0.000 0.192 15 K C -0.142 176.455 176.600 -0.004 0.000 1.025 15 K CA 0.186 56.471 56.287 -0.003 0.000 1.086 15 K CB -0.318 32.182 32.500 -0.001 0.000 0.840 15 K HN 0.391 nan 8.250 nan 0.000 0.514 16 L N -2.831 118.387 121.223 -0.008 0.000 2.409 16 L HA 0.433 4.773 4.340 0.000 0.000 0.262 16 L C 0.363 177.222 176.870 -0.018 0.000 1.346 16 L CA -0.663 54.170 54.840 -0.012 0.000 0.848 16 L CB 0.852 42.903 42.059 -0.013 0.000 1.006 16 L HN -0.337 nan 8.230 nan 0.000 0.505 17 K N 2.057 122.446 120.400 -0.018 0.000 2.365 17 K HA 0.481 4.801 4.320 0.000 0.000 0.197 17 K C 0.989 177.572 176.600 -0.028 0.000 1.042 17 K CA 1.320 57.595 56.287 -0.021 0.000 0.987 17 K CB 0.421 32.910 32.500 -0.017 0.000 0.779 17 K HN 0.804 nan 8.250 nan 0.000 0.484 18 A N -1.608 121.194 122.820 -0.030 0.000 2.503 18 A HA 0.478 4.798 4.320 0.000 0.000 0.208 18 A C 0.145 177.707 177.584 -0.037 0.000 2.086 18 A CA -0.013 52.001 52.037 -0.039 0.000 1.519 18 A CB -0.797 18.184 19.000 -0.032 0.000 0.877 18 A HN 0.202 nan 8.150 nan 0.000 0.589 19 A N 0.831 123.631 122.820 -0.032 0.000 3.293 19 A HA 0.889 5.209 4.320 0.000 0.000 0.163 19 A C 1.224 178.791 177.584 -0.028 0.000 2.052 19 A CA 0.429 52.453 52.037 -0.021 0.000 1.062 19 A CB -0.857 18.139 19.000 -0.006 0.000 1.908 19 A HN 1.911 nan 8.150 nan 0.000 0.790 20 A N -1.597 121.224 122.820 0.001 0.000 2.310 20 A HA 0.490 4.810 4.320 0.000 0.000 0.260 20 A C -0.452 177.148 177.584 0.027 0.000 1.112 20 A CA -0.256 51.804 52.037 0.038 0.000 0.804 20 A CB -0.404 18.638 19.000 0.070 0.000 1.081 20 A HN 0.591 nan 8.150 nan 0.000 0.499 21 F N 1.161 121.121 119.950 0.017 0.000 2.651 21 F HA 0.281 4.808 4.527 0.000 0.000 0.347 21 F C 0.884 176.697 175.800 0.022 0.000 1.284 21 F CA 0.058 58.072 58.000 0.023 0.000 1.175 21 F CB 0.202 39.213 39.000 0.018 0.000 1.542 21 F HN 0.308 nan 8.300 nan 0.000 0.661 22 V N 1.372 121.379 119.914 0.155 0.000 2.326 22 V HA 0.095 4.215 4.120 0.000 0.000 0.249 22 V C 1.327 177.506 176.094 0.141 0.000 1.114 22 V CA -0.612 61.759 62.300 0.119 0.000 1.028 22 V CB 0.598 32.457 31.823 0.060 0.000 1.170 22 V HN 0.574 nan 8.190 nan 0.000 0.494 23 D N 4.354 124.855 120.400 0.167 0.000 2.170 23 D HA -0.237 4.403 4.640 0.000 0.000 0.193 23 D C 1.759 178.126 176.300 0.112 0.000 1.004 23 D CA 2.531 56.628 54.000 0.163 0.000 0.860 23 D CB 0.542 41.405 40.800 0.105 0.000 0.931 23 D HN 0.864 nan 8.370 nan 0.000 0.448 24 K N -0.842 119.604 120.400 0.076 0.000 3.003 24 K HA 0.017 4.337 4.320 0.000 0.000 0.213 24 K C 1.977 178.601 176.600 0.040 0.000 1.785 24 K CA -0.084 56.236 56.287 0.054 0.000 1.275 24 K CB -0.248 32.279 32.500 0.045 0.000 2.112 24 K HN -0.232 nan 8.250 nan 0.000 0.542 25 K N 1.719 122.141 120.400 0.036 0.000 2.013 25 K HA -0.062 4.258 4.320 0.000 0.000 0.225 25 K C 2.126 178.741 176.600 0.025 0.000 1.056 25 K CA 2.143 58.446 56.287 0.028 0.000 0.971 25 K CB -0.673 31.844 32.500 0.027 0.000 0.731 25 K HN 0.247 nan 8.250 nan 0.000 0.450 26 L N 0.990 122.229 121.223 0.028 0.000 2.362 26 L HA -0.086 4.254 4.340 0.000 0.000 0.219 26 L C 1.942 178.823 176.870 0.017 0.000 1.134 26 L CA 1.363 56.216 54.840 0.022 0.000 0.807 26 L CB -0.490 41.584 42.059 0.024 0.000 0.927 26 L HN 0.381 nan 8.230 nan 0.000 0.447 27 I N -0.228 120.355 120.570 0.022 0.000 2.454 27 I HA -0.332 3.838 4.170 0.000 0.000 0.254 27 I C 2.357 178.481 176.117 0.010 0.000 1.156 27 I CA 1.041 62.349 61.300 0.014 0.000 1.433 27 I CB -0.255 37.757 38.000 0.019 0.000 1.082 27 I HN 0.256 nan 8.210 nan 0.000 0.432 28 K N 1.132 121.540 120.400 0.013 0.000 2.365 28 K HA -0.200 4.120 4.320 0.000 0.000 0.199 28 K C 1.935 178.540 176.600 0.009 0.000 1.045 28 K CA 0.792 57.086 56.287 0.011 0.000 0.962 28 K CB 0.067 32.574 32.500 0.012 0.000 0.759 28 K HN 0.279 nan 8.250 nan 0.000 0.469 29 E N 0.081 120.287 120.200 0.009 0.000 2.160 29 E HA -0.178 4.172 4.350 0.000 0.000 0.195 29 E C 1.421 178.025 176.600 0.006 0.000 0.991 29 E CA 1.440 57.844 56.400 0.008 0.000 0.810 29 E CB 0.237 29.942 29.700 0.007 0.000 0.742 29 E HN 0.139 nan 8.360 nan 0.000 0.466 30 V N 0.805 120.722 119.914 0.005 0.000 2.403 30 V HA -0.125 3.995 4.120 0.000 0.000 0.239 30 V C 2.221 178.318 176.094 0.005 0.000 1.041 30 V CA 0.643 62.946 62.300 0.004 0.000 1.051 30 V CB -0.386 31.438 31.823 0.001 0.000 0.704 30 V HN 0.282 nan 8.190 nan 0.000 0.472 31 I N 0.846 121.419 120.570 0.005 0.000 2.908 31 I HA -0.181 3.989 4.170 0.000 0.000 0.271 31 I C 2.059 178.180 176.117 0.007 0.000 1.275 31 I CA 1.564 62.868 61.300 0.006 0.000 1.446 31 I CB -1.204 36.799 38.000 0.005 0.000 1.092 31 I HN 0.421 nan 8.210 nan 0.000 0.482 32 K N 0.302 120.707 120.400 0.007 0.000 2.358 32 K HA 0.023 4.343 4.320 0.000 0.000 0.197 32 K C 0.554 177.159 176.600 0.008 0.000 1.025 32 K CA 0.281 56.573 56.287 0.008 0.000 1.104 32 K CB 0.587 33.091 32.500 0.008 0.000 0.855 32 K HN 0.281 nan 8.250 nan 0.000 0.531 33 D N -0.305 120.099 120.400 0.008 0.000 2.348 33 D HA 0.070 4.710 4.640 0.000 0.000 0.283 33 D C 1.635 177.940 176.300 0.009 0.000 1.096 33 D CA 0.031 54.036 54.000 0.008 0.000 0.863 33 D CB 0.351 41.155 40.800 0.007 0.000 1.465 33 D HN 0.085 nan 8.370 nan 0.000 0.515 34 I N 1.859 122.435 120.570 0.010 0.000 2.423 34 I HA -0.259 3.911 4.170 0.000 0.000 0.254 34 I C 2.671 178.796 176.117 0.013 0.000 1.151 34 I CA 1.105 62.413 61.300 0.012 0.000 1.421 34 I CB -0.153 37.854 38.000 0.012 0.000 1.079 34 I HN 0.005 nan 8.210 nan 0.000 0.431 35 Q N 2.363 122.170 119.800 0.011 0.000 1.921 35 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 35 Q C 2.285 178.292 176.000 0.012 0.000 0.994 35 Q CA 2.585 58.394 55.803 0.011 0.000 0.857 35 Q CB -0.281 28.462 28.738 0.009 0.000 0.925 35 Q HN 0.521 nan 8.270 nan 0.000 0.421 36 R N 0.793 121.300 120.500 0.011 0.000 2.154 36 R HA -0.129 4.211 4.340 0.000 0.000 0.248 36 R C 2.058 178.366 176.300 0.013 0.000 1.155 36 R CA 1.919 58.025 56.100 0.011 0.000 0.979 36 R CB -1.481 28.825 30.300 0.009 0.000 0.869 36 R HN 0.305 nan 8.270 nan 0.000 0.452 37 A N 1.812 124.641 122.820 0.015 0.000 1.835 37 A HA -0.048 4.272 4.320 0.000 0.000 0.215 37 A C 2.345 179.943 177.584 0.023 0.000 1.199 37 A CA 1.653 53.702 52.037 0.019 0.000 0.615 37 A CB -0.753 18.259 19.000 0.019 0.000 0.838 37 A HN 0.297 nan 8.150 nan 0.000 0.444 38 L N -0.353 120.885 121.223 0.024 0.000 1.991 38 L HA -0.308 4.032 4.340 0.000 0.000 0.221 38 L C 2.630 179.513 176.870 0.022 0.000 1.079 38 L CA 2.124 56.980 54.840 0.027 0.000 0.778 38 L CB -1.032 41.041 42.059 0.023 0.000 0.893 38 L HN 0.452 nan 8.230 nan 0.000 0.437 39 I N -0.884 119.696 120.570 0.017 0.000 2.087 39 I HA -0.293 3.877 4.170 0.000 0.000 0.240 39 I C 1.691 177.816 176.117 0.014 0.000 1.054 39 I CA 1.182 62.490 61.300 0.013 0.000 1.311 39 I CB -0.448 37.559 38.000 0.011 0.000 1.024 39 I HN 0.368 nan 8.210 nan 0.000 0.402 40 Q N 1.149 120.959 119.800 0.015 0.000 2.431 40 Q HA 0.279 4.619 4.340 0.000 0.000 0.234 40 Q C -0.047 175.966 176.000 0.022 0.000 1.203 40 Q CA 0.648 56.461 55.803 0.016 0.000 0.902 40 Q CB 0.675 29.422 28.738 0.015 0.000 1.455 40 Q HN 0.503 nan 8.270 nan 0.000 0.515 41 A N 3.806 126.638 122.820 0.021 0.000 2.395 41 A HA -0.010 4.310 4.320 0.000 0.000 0.221 41 A C 0.028 177.622 177.584 0.017 0.000 2.886 41 A CA -0.034 52.018 52.037 0.026 0.000 1.593 41 A CB -0.383 18.640 19.000 0.037 0.000 0.171 41 A HN 0.714 nan 8.150 nan 0.000 0.569 42 D N 0.390 120.797 120.400 0.012 0.000 2.706 42 D HA -0.153 4.487 4.640 0.000 0.000 0.230 42 D C 0.015 176.318 176.300 0.005 0.000 1.184 42 D CA 1.452 55.457 54.000 0.007 0.000 0.628 42 D CB -0.913 39.889 40.800 0.004 0.000 1.019 42 D HN 0.495 nan 8.370 nan 0.000 0.415 43 V N 1.336 121.256 119.914 0.009 0.000 2.465 43 V HA 0.078 4.198 4.120 0.000 0.000 0.279 43 V C 0.930 177.027 176.094 0.006 0.000 1.045 43 V CA -0.844 61.460 62.300 0.007 0.000 0.938 43 V CB 1.635 33.466 31.823 0.014 0.000 0.986 43 V HN 0.248 nan 8.190 nan 0.000 0.467 44 N N 4.246 122.948 118.700 0.003 0.000 2.332 44 N HA -0.052 4.688 4.740 0.000 0.000 0.274 44 N C 0.932 176.445 175.510 0.005 0.000 1.351 44 N CA 0.309 53.361 53.050 0.003 0.000 0.875 44 N CB 0.891 39.379 38.487 0.001 0.000 1.140 44 N HN 0.414 nan 8.380 nan 0.000 0.489 45 V N 3.491 123.408 119.914 0.005 0.000 2.250 45 V HA -0.359 3.761 4.120 0.000 0.000 0.253 45 V C 2.374 178.471 176.094 0.006 0.000 1.065 45 V CA 2.249 64.552 62.300 0.006 0.000 1.039 45 V CB -0.890 30.936 31.823 0.005 0.000 0.647 45 V HN 0.765 nan 8.190 nan 0.000 0.446 46 K N 0.151 120.554 120.400 0.004 0.000 2.049 46 K HA -0.260 4.060 4.320 0.000 0.000 0.219 46 K C 1.992 178.594 176.600 0.005 0.000 1.056 46 K CA 2.104 58.393 56.287 0.004 0.000 0.946 46 K CB -0.940 31.561 32.500 0.003 0.000 0.723 46 K HN 0.412 nan 8.250 nan 0.000 0.453 47 L N 0.245 121.471 121.223 0.005 0.000 2.129 47 L HA -0.169 4.171 4.340 0.000 0.000 0.212 47 L C 1.701 178.575 176.870 0.007 0.000 1.087 47 L CA 1.174 56.017 54.840 0.006 0.000 0.757 47 L CB -0.138 41.925 42.059 0.005 0.000 0.896 47 L HN 0.096 nan 8.230 nan 0.000 0.434 48 V N -0.621 119.298 119.914 0.008 0.000 3.383 48 V HA -0.199 3.921 4.120 0.000 0.000 0.272 48 V C 1.948 178.047 176.094 0.008 0.000 1.181 48 V CA 0.601 62.907 62.300 0.009 0.000 1.171 48 V CB -0.382 31.447 31.823 0.010 0.000 0.800 48 V HN 0.292 nan 8.190 nan 0.000 0.515 49 L N -0.647 120.580 121.223 0.007 0.000 2.221 49 L HA 0.115 4.455 4.340 0.000 0.000 0.202 49 L C 2.265 179.138 176.870 0.006 0.000 1.074 49 L CA 1.350 56.194 54.840 0.006 0.000 0.795 49 L CB -0.750 41.312 42.059 0.006 0.000 0.960 49 L HN 0.169 nan 8.230 nan 0.000 0.458 50 K N 0.204 120.607 120.400 0.006 0.000 1.969 50 K HA -0.225 4.095 4.320 0.000 0.000 0.216 50 K C 2.029 178.632 176.600 0.005 0.000 1.048 50 K CA 2.219 58.509 56.287 0.005 0.000 0.948 50 K CB -0.515 31.988 32.500 0.005 0.000 0.726 50 K HN 0.327 nan 8.250 nan 0.000 0.442 51 M N 0.755 120.357 119.600 0.004 0.000 2.260 51 M HA -0.108 4.372 4.480 0.000 0.000 0.261 51 M C 1.388 177.689 176.300 0.002 0.000 1.066 51 M CA 2.086 57.387 55.300 0.002 0.000 1.082 51 M CB -0.350 32.251 32.600 0.003 0.000 1.388 51 M HN -0.027 nan 8.290 nan 0.000 0.419 52 S N -0.773 114.929 115.700 0.004 0.000 2.537 52 S HA 0.319 4.789 4.470 0.000 0.000 0.246 52 S C 0.812 175.415 174.600 0.005 0.000 1.036 52 S CA -0.480 57.722 58.200 0.004 0.000 1.041 52 S CB 0.015 63.218 63.200 0.006 0.000 0.799 52 S HN 0.727 nan 8.310 nan 0.000 0.456 53 K N 0.094 120.497 120.400 0.005 0.000 2.603 53 K HA 0.228 4.548 4.320 0.000 0.000 0.216 53 K C 1.009 177.613 176.600 0.006 0.000 1.562 53 K CA 0.300 56.591 56.287 0.006 0.000 1.012 53 K CB 0.408 32.912 32.500 0.006 0.000 1.280 53 K HN 0.211 nan 8.250 nan 0.000 0.620 54 E N 0.440 120.642 120.200 0.004 0.000 2.465 54 E HA 0.277 4.627 4.350 0.000 0.000 0.209 54 E C 1.281 177.881 176.600 -0.000 0.000 0.951 54 E CA 0.197 56.599 56.400 0.004 0.000 0.997 54 E CB 0.362 30.065 29.700 0.004 0.000 1.025 54 E HN 0.319 nan 8.360 nan 0.000 0.500 55 I N 1.360 121.928 120.570 -0.003 0.000 2.260 55 I HA -0.138 4.032 4.170 0.000 0.000 0.237 55 I C 2.122 178.230 176.117 -0.014 0.000 1.075 55 I CA 1.297 62.590 61.300 -0.012 0.000 1.376 55 I CB -0.282 37.710 38.000 -0.012 0.000 1.107 55 I HN 0.199 nan 8.210 nan 0.000 0.420 56 E N 0.852 121.048 120.200 -0.007 0.000 2.396 56 E HA -0.244 4.106 4.350 0.000 0.000 0.200 56 E C 1.755 178.359 176.600 0.007 0.000 1.023 56 E CA 0.710 57.109 56.400 -0.001 0.000 0.857 56 E CB -0.244 29.460 29.700 0.006 0.000 0.775 56 E HN 0.217 nan 8.360 nan 0.000 0.525 57 R N 0.918 121.421 120.500 0.005 0.000 2.541 57 R HA 0.135 4.475 4.340 0.000 0.000 0.245 57 R C 0.526 176.833 176.300 0.013 0.000 1.154 57 R CA 0.232 56.339 56.100 0.011 0.000 1.179 57 R CB -0.180 30.126 30.300 0.010 0.000 1.189 57 R HN 0.321 nan 8.270 nan 0.000 0.526 58 R N -2.838 117.667 120.500 0.007 0.000 2.702 58 R HA 0.234 4.574 4.340 0.000 0.000 0.223 58 R C 1.318 177.629 176.300 0.018 0.000 0.953 58 R CA 0.566 56.671 56.100 0.009 0.000 1.068 58 R CB 0.158 30.446 30.300 -0.021 0.000 1.600 58 R HN 0.055 nan 8.270 nan 0.000 0.602 59 A N 1.838 124.658 122.820 0.001 0.000 1.908 59 A HA 0.041 4.361 4.320 0.000 0.000 0.217 59 A C 1.316 178.943 177.584 0.071 0.000 1.378 59 A CA 0.502 52.557 52.037 0.030 0.000 0.613 59 A CB -0.522 18.474 19.000 -0.005 0.000 1.053 59 A HN 0.150 nan 8.150 nan 0.000 0.484 60 L N -1.919 119.333 121.223 0.049 0.000 2.933 60 L HA 0.338 4.678 4.340 0.000 0.000 0.258 60 L C 0.695 177.590 176.870 0.042 0.000 1.253 60 L CA 1.075 55.945 54.840 0.049 0.000 1.096 60 L CB -0.451 41.630 42.059 0.037 0.000 1.432 60 L HN 0.542 nan 8.230 nan 0.000 0.418 61 E N 1.016 121.246 120.200 0.050 0.000 3.269 61 E HA -0.033 4.317 4.350 0.000 0.000 0.272 61 E C 0.779 177.410 176.600 0.052 0.000 1.191 61 E CA 0.958 57.383 56.400 0.042 0.000 1.940 61 E CB 0.315 30.034 29.700 0.031 0.000 2.232 61 E HN 0.711 nan 8.360 nan 0.000 0.979 62 E N 1.241 121.482 120.200 0.067 0.000 2.603 62 E HA 0.142 4.492 4.350 0.000 0.000 0.211 62 E C 0.520 177.206 176.600 0.144 0.000 0.995 62 E CA -0.318 56.132 56.400 0.083 0.000 0.990 62 E CB 0.567 30.308 29.700 0.069 0.000 1.036 62 E HN -0.182 nan 8.360 nan 0.000 0.475 63 K N 2.016 122.525 120.400 0.183 0.000 2.258 63 K HA 0.221 4.541 4.320 0.000 0.000 0.284 63 K C -0.931 175.801 176.600 0.220 0.000 1.051 63 K CA 0.233 56.724 56.287 0.340 0.000 0.923 63 K CB 1.263 33.972 32.500 0.349 0.000 1.046 63 K HN 0.031 nan 8.250 nan 0.000 0.474 64 T N 3.318 117.966 114.554 0.158 0.000 2.804 64 T HA 0.340 4.690 4.350 0.000 0.000 0.290 64 T C -2.386 172.345 174.700 0.051 0.000 1.099 64 T CA -1.415 60.714 62.100 0.049 0.000 1.011 64 T CB 1.347 70.207 68.868 -0.013 0.000 1.291 64 T HN 0.302 nan 8.240 nan 0.000 0.523 65 P HA 0.078 nan 4.420 nan 0.000 0.261 65 P C 0.120 177.430 177.300 0.017 0.000 1.297 65 P CA 0.538 63.582 63.100 -0.093 0.000 0.757 65 P CB -0.069 31.417 31.700 -0.355 0.000 1.149 66 K N 0.049 120.410 120.400 -0.066 0.000 2.386 66 K HA 0.444 4.764 4.320 0.000 0.000 0.249 66 K C 1.541 178.011 176.600 -0.216 0.000 1.055 66 K CA 0.637 56.856 56.287 -0.113 0.000 0.930 66 K CB -0.516 31.931 32.500 -0.088 0.000 1.230 66 K HN 0.075 nan 8.250 nan 0.000 0.507 67 G N -0.745 107.970 108.800 -0.141 0.000 2.889 67 G HA2 -0.294 3.666 3.960 0.000 0.000 0.308 67 G HA3 -0.294 3.666 3.960 0.000 0.000 0.308 67 G C 0.133 175.007 174.900 -0.042 0.000 1.248 67 G CA 0.441 45.486 45.100 -0.092 0.000 0.982 67 G HN 0.377 nan 8.290 nan 0.000 0.571 68 L N -0.620 120.581 121.223 -0.037 0.000 3.087 68 L HA 0.543 4.883 4.340 0.000 0.000 0.169 68 L C 2.164 179.033 176.870 -0.003 0.000 1.276 68 L CA 2.027 56.864 54.840 -0.005 0.000 0.865 68 L CB -0.928 41.139 42.059 0.013 0.000 1.368 68 L HN 0.613 nan 8.230 nan 0.000 0.548 69 S N -0.765 114.934 115.700 -0.002 0.000 4.107 69 S HA 0.355 4.825 4.470 0.000 0.000 0.196 69 S C 0.814 175.377 174.600 -0.062 0.000 1.125 69 S CA 0.288 58.493 58.200 0.009 0.000 1.614 69 S CB 1.542 64.733 63.200 -0.015 0.000 1.234 69 S HN 0.271 nan 8.310 nan 0.000 0.799 70 K N 1.055 121.333 120.400 -0.203 0.000 3.105 70 K HA 0.368 4.688 4.320 0.000 0.000 0.209 70 K C 1.411 177.883 176.600 -0.214 0.000 1.828 70 K CA 0.566 56.620 56.287 -0.389 0.000 1.382 70 K CB -0.911 30.770 32.500 -1.365 0.000 2.153 70 K HN 0.136 nan 8.250 nan 0.000 0.588 71 K N 0.665 120.939 120.400 -0.209 0.000 2.189 71 K HA -0.214 4.106 4.320 0.000 0.000 0.207 71 K C 0.226 176.782 176.600 -0.073 0.000 1.046 71 K CA 2.295 58.507 56.287 -0.124 0.000 0.928 71 K CB 0.041 32.485 32.500 -0.092 0.000 0.720 71 K HN 0.444 nan 8.250 nan 0.000 0.458 72 E N -2.350 117.823 120.200 -0.045 0.000 2.630 72 E HA 0.008 4.358 4.350 0.000 0.000 0.218 72 E C 1.160 177.776 176.600 0.026 0.000 0.977 72 E CA -0.136 56.250 56.400 -0.022 0.000 1.038 72 E CB -0.267 29.415 29.700 -0.030 0.000 1.051 72 E HN 0.381 nan 8.360 nan 0.000 0.487 73 H N 1.191 120.217 119.070 -0.073 0.000 2.284 73 H HA 0.084 4.640 4.556 0.000 0.000 0.304 73 H C 1.826 177.142 175.328 -0.020 0.000 1.069 73 H CA 1.614 57.638 56.048 -0.039 0.000 1.327 73 H CB 0.211 29.948 29.762 -0.041 0.000 1.387 73 H HN 0.299 nan 8.280 nan 0.000 0.498 74 I N 0.775 121.219 120.570 -0.210 0.000 2.252 74 I HA -0.232 3.938 4.170 0.000 0.000 0.245 74 I C 1.908 177.959 176.117 -0.110 0.000 1.102 74 I CA 0.889 62.052 61.300 -0.228 0.000 1.385 74 I CB -0.174 37.749 38.000 -0.128 0.000 1.064 74 I HN 0.254 nan 8.210 nan 0.000 0.414 75 I N 1.609 122.144 120.570 -0.060 0.000 2.335 75 I HA -0.309 3.861 4.170 0.000 0.000 0.251 75 I C 2.451 178.583 176.117 0.026 0.000 1.129 75 I CA 1.432 62.724 61.300 -0.013 0.000 1.402 75 I CB -1.434 36.555 38.000 -0.018 0.000 1.069 75 I HN 0.391 nan 8.210 nan 0.000 0.424 76 K N 1.323 121.723 120.400 -0.000 0.000 2.001 76 K HA -0.114 4.206 4.320 0.000 0.000 0.208 76 K C 2.050 178.683 176.600 0.055 0.000 1.048 76 K CA 1.236 57.551 56.287 0.046 0.000 0.932 76 K CB -0.108 32.408 32.500 0.026 0.000 0.715 76 K HN 0.200 nan 8.250 nan 0.000 0.437 77 I N 1.310 121.855 120.570 -0.042 0.000 2.953 77 I HA -0.207 3.963 4.170 0.000 0.000 0.271 77 I C 1.753 177.858 176.117 -0.020 0.000 1.286 77 I CA 0.458 61.724 61.300 -0.056 0.000 1.449 77 I CB 0.006 37.915 38.000 -0.152 0.000 1.086 77 I HN 0.067 nan 8.210 nan 0.000 0.483 78 V N -0.256 119.664 119.914 0.011 0.000 2.490 78 V HA -0.206 3.914 4.120 0.000 0.000 0.238 78 V C 2.087 178.225 176.094 0.073 0.000 1.056 78 V CA 1.052 63.370 62.300 0.029 0.000 1.075 78 V CB -0.670 31.169 31.823 0.027 0.000 0.746 78 V HN 0.355 nan 8.190 nan 0.000 0.479 79 Y N 1.472 121.759 120.300 -0.022 0.000 2.224 79 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 79 Y C 2.451 178.348 175.900 -0.005 0.000 1.146 79 Y CA 2.274 60.368 58.100 -0.010 0.000 1.182 79 Y CB -0.149 38.303 38.460 -0.014 0.000 0.983 79 Y HN 0.393 nan 8.280 nan 0.000 0.524 80 E N -0.087 120.211 120.200 0.162 0.000 2.058 80 E HA -0.232 4.118 4.350 0.000 0.000 0.194 80 E C 2.152 178.716 176.600 -0.060 0.000 0.997 80 E CA 1.590 58.022 56.400 0.053 0.000 0.801 80 E CB -0.141 29.614 29.700 0.091 0.000 0.746 80 E HN 0.411 nan 8.360 nan 0.000 0.450 81 E N 0.067 120.247 120.200 -0.033 0.000 2.250 81 E HA -0.075 4.275 4.350 0.000 0.000 0.192 81 E C 1.558 178.128 176.600 -0.051 0.000 0.986 81 E CA 0.046 56.425 56.400 -0.036 0.000 0.849 81 E CB 0.054 29.745 29.700 -0.016 0.000 0.797 81 E HN 0.211 nan 8.360 nan 0.000 0.482 82 L N 0.608 121.791 121.223 -0.066 0.000 2.786 82 L HA -0.040 4.300 4.340 0.000 0.000 0.250 82 L C 1.203 178.019 176.870 -0.091 0.000 1.151 82 L CA 0.594 55.400 54.840 -0.057 0.000 0.910 82 L CB -0.005 42.029 42.059 -0.043 0.000 1.082 82 L HN -0.134 nan 8.230 nan 0.000 0.433 83 V N -1.903 117.941 119.914 -0.117 0.000 3.137 83 V HA 0.002 4.122 4.120 0.000 0.000 0.236 83 V C 2.059 178.127 176.094 -0.045 0.000 1.260 83 V CA 0.249 62.483 62.300 -0.111 0.000 1.244 83 V CB 0.165 31.858 31.823 -0.217 0.000 1.016 83 V HN 0.290 nan 8.190 nan 0.000 0.477 84 K N 0.700 121.075 120.400 -0.042 0.000 2.366 84 K HA -0.154 4.166 4.320 0.000 0.000 0.202 84 K C 1.701 178.302 176.600 0.002 0.000 1.045 84 K CA 1.227 57.505 56.287 -0.015 0.000 0.934 84 K CB -0.348 32.144 32.500 -0.013 0.000 0.746 84 K HN 0.398 nan 8.250 nan 0.000 0.470 85 L N 0.837 122.062 121.223 0.003 0.000 2.651 85 L HA -0.166 4.174 4.340 0.000 0.000 0.236 85 L C 1.716 178.596 176.870 0.016 0.000 1.173 85 L CA 0.767 55.613 54.840 0.011 0.000 0.843 85 L CB -0.462 41.606 42.059 0.016 0.000 0.964 85 L HN 0.260 nan 8.230 nan 0.000 0.454 86 L N -4.014 117.226 121.223 0.027 0.000 2.769 86 L HA 0.684 5.024 4.340 0.000 0.000 0.175 86 L C 0.672 177.578 176.870 0.059 0.000 1.099 86 L CA 0.072 54.939 54.840 0.046 0.000 0.876 86 L CB 0.058 42.172 42.059 0.092 0.000 1.498 86 L HN -0.202 nan 8.230 nan 0.000 0.499 87 G N 1.595 110.434 108.800 0.065 0.000 1.968 87 G HA2 0.097 4.057 3.960 0.000 0.000 0.183 87 G HA3 0.097 4.057 3.960 0.000 0.000 0.183 87 G C 0.066 174.991 174.900 0.041 0.000 1.665 87 G CA 0.037 45.170 45.100 0.055 0.000 1.015 87 G HN 0.239 nan 8.290 nan 0.000 0.624 88 E N 1.055 121.255 120.200 -0.000 0.000 2.331 88 E HA -0.148 4.202 4.350 0.000 0.000 0.199 88 E C 0.622 177.209 176.600 -0.020 0.000 1.008 88 E CA 1.249 57.629 56.400 -0.034 0.000 0.843 88 E CB 0.646 30.326 29.700 -0.033 0.000 0.761 88 E HN 0.711 nan 8.360 nan 0.000 0.507 89 E N -1.147 119.063 120.200 0.015 0.000 2.238 89 E HA 0.515 4.865 4.350 0.000 0.000 0.267 89 E C -0.532 176.105 176.600 0.062 0.000 0.887 89 E CA 0.082 56.499 56.400 0.029 0.000 0.769 89 E CB 1.795 31.513 29.700 0.029 0.000 1.187 89 E HN -0.025 nan 8.360 nan 0.000 0.416 90 A N 3.402 126.265 122.820 0.072 0.000 3.497 90 A HA 0.004 4.324 4.320 0.000 0.000 0.196 90 A C -0.724 176.925 177.584 0.110 0.000 1.324 90 A CA -0.039 52.060 52.037 0.104 0.000 1.267 90 A CB -0.496 18.597 19.000 0.155 0.000 0.967 90 A HN 0.501 nan 8.150 nan 0.000 0.441 91 K N 2.329 122.799 120.400 0.117 0.000 2.320 91 K HA 0.082 4.402 4.320 0.000 0.000 0.269 91 K C -0.633 176.018 176.600 0.085 0.000 1.182 91 K CA 1.493 57.844 56.287 0.107 0.000 1.190 91 K CB -1.166 31.370 32.500 0.059 0.000 0.850 91 K HN 0.848 nan 8.250 nan 0.000 0.467 92 K N 2.481 122.943 120.400 0.103 0.000 2.517 92 K HA 0.084 4.404 4.320 0.000 0.000 0.256 92 K C -0.501 176.156 176.600 0.095 0.000 1.588 92 K CA -0.683 55.657 56.287 0.088 0.000 0.828 92 K CB -0.863 31.677 32.500 0.067 0.000 1.398 92 K HN 0.312 nan 8.250 nan 0.000 0.448 93 L N -1.709 119.585 121.223 0.118 0.000 2.454 93 L HA 0.653 4.993 4.340 0.000 0.000 0.256 93 L C -0.176 176.744 176.870 0.084 0.000 1.136 93 L CA -0.209 54.694 54.840 0.104 0.000 0.804 93 L CB 0.231 42.364 42.059 0.124 0.000 1.181 93 L HN 0.157 nan 8.230 nan 0.000 0.469 94 E N 0.537 120.775 120.200 0.064 0.000 2.277 94 E HA 0.651 5.001 4.350 0.000 0.000 0.274 94 E C 0.054 176.685 176.600 0.052 0.000 1.022 94 E CA -0.314 56.117 56.400 0.052 0.000 0.853 94 E CB 1.933 31.655 29.700 0.037 0.000 1.086 94 E HN 0.719 nan 8.360 nan 0.000 0.397 95 L N 0.755 122.008 121.223 0.050 0.000 2.604 95 L HA 0.171 4.511 4.340 0.000 0.000 0.150 95 L C -0.285 176.609 176.870 0.039 0.000 1.292 95 L CA -0.121 54.749 54.840 0.050 0.000 0.977 95 L CB 0.455 42.557 42.059 0.072 0.000 1.943 95 L HN 0.502 nan 8.230 nan 0.000 0.508 96 N N 0.320 119.045 118.700 0.042 0.000 2.914 96 N HA 0.241 4.981 4.740 0.000 0.000 0.304 96 N C -2.340 173.191 175.510 0.035 0.000 1.727 96 N CA -0.871 52.203 53.050 0.039 0.000 0.986 96 N CB 0.764 39.277 38.487 0.043 0.000 1.297 96 N HN 0.168 nan 8.380 nan 0.000 0.490 97 P HA -0.028 nan 4.420 nan 0.000 0.219 97 P C 1.135 178.452 177.300 0.028 0.000 1.150 97 P CA 1.320 64.437 63.100 0.028 0.000 0.814 97 P CB 0.619 32.333 31.700 0.023 0.000 0.787 98 K N -2.713 117.706 120.400 0.030 0.000 2.678 98 K HA 0.267 4.587 4.320 0.000 0.000 0.240 98 K C 1.306 177.938 176.600 0.053 0.000 1.508 98 K CA 0.504 56.813 56.287 0.037 0.000 0.824 98 K CB 0.091 32.609 32.500 0.031 0.000 1.893 98 K HN -0.237 nan 8.250 nan 0.000 0.366 99 K N -0.379 120.055 120.400 0.057 0.000 2.974 99 K HA 0.224 4.544 4.320 0.000 0.000 0.295 99 K C -1.415 175.221 176.600 0.059 0.000 1.620 99 K CA -0.209 56.135 56.287 0.096 0.000 1.124 99 K CB 0.269 32.879 32.500 0.183 0.000 3.020 99 K HN 0.195 nan 8.250 nan 0.000 0.895 100 Q N 2.166 121.966 119.800 -0.001 0.000 2.256 100 Q HA 0.289 4.629 4.340 0.000 0.000 0.254 100 Q C -1.467 174.438 176.000 -0.159 0.000 0.916 100 Q CA 0.035 55.749 55.803 -0.149 0.000 0.932 100 Q CB 0.511 28.909 28.738 -0.567 0.000 1.207 100 Q HN 0.631 nan 8.270 nan 0.000 0.426 101 N N 1.890 120.526 118.700 -0.107 0.000 2.926 101 N HA 0.150 4.890 4.740 0.000 0.000 0.201 101 N C 0.037 175.511 175.510 -0.060 0.000 1.419 101 N CA -0.333 52.667 53.050 -0.083 0.000 0.838 101 N CB 0.249 38.708 38.487 -0.047 0.000 1.534 101 N HN 0.467 nan 8.380 nan 0.000 0.569 102 V N -0.720 119.149 119.914 -0.074 0.000 3.681 102 V HA 0.439 4.559 4.120 0.000 0.000 0.298 102 V C 0.320 176.386 176.094 -0.047 0.000 1.097 102 V CA 0.127 62.394 62.300 -0.054 0.000 1.125 102 V CB 0.487 32.275 31.823 -0.058 0.000 1.140 102 V HN 0.354 nan 8.190 nan 0.000 0.476 103 I N 0.769 121.310 120.570 -0.049 0.000 2.582 103 I HA 0.453 4.623 4.170 0.000 0.000 0.292 103 I C -1.017 175.062 176.117 -0.063 0.000 1.066 103 I CA -0.784 60.481 61.300 -0.058 0.000 1.053 103 I CB 1.805 39.761 38.000 -0.072 0.000 1.241 103 I HN 0.483 nan 8.210 nan 0.000 0.421 104 L N 5.738 126.920 121.223 -0.069 0.000 2.334 104 L HA 0.392 4.732 4.340 0.000 0.000 0.277 104 L C -0.206 176.602 176.870 -0.102 0.000 1.075 104 L CA -0.198 54.600 54.840 -0.070 0.000 0.804 104 L CB 0.583 42.603 42.059 -0.064 0.000 1.174 104 L HN 0.365 nan 8.230 nan 0.000 0.438 105 L N 4.179 125.349 121.223 -0.089 0.000 2.288 105 L HA 0.303 4.643 4.340 0.000 0.000 0.283 105 L C -0.424 176.371 176.870 -0.125 0.000 1.072 105 L CA -0.714 54.057 54.840 -0.114 0.000 0.862 105 L CB 0.678 42.688 42.059 -0.082 0.000 1.245 105 L HN 0.427 nan 8.230 nan 0.000 0.432 106 V N 0.282 120.093 119.914 -0.172 0.000 2.320 106 V HA 0.796 4.916 4.120 0.000 0.000 0.265 106 V C 0.479 176.457 176.094 -0.194 0.000 1.048 106 V CA -0.353 61.836 62.300 -0.185 0.000 0.865 106 V CB 0.607 32.295 31.823 -0.225 0.000 1.043 106 V HN 0.660 nan 8.190 nan 0.000 0.474 107 G N 3.441 112.145 108.800 -0.159 0.000 2.524 107 G HA2 0.674 4.634 3.960 0.000 0.000 0.310 107 G HA3 0.674 4.634 3.960 0.000 0.000 0.310 107 G C -0.274 174.554 174.900 -0.120 0.000 1.279 107 G CA -0.905 44.111 45.100 -0.139 0.000 0.974 107 G HN 0.587 nan 8.290 nan 0.000 0.484 108 I N 0.010 120.523 120.570 -0.095 0.000 4.327 108 I HA 0.252 4.422 4.170 0.000 0.000 0.100 108 I C 0.896 176.993 176.117 -0.033 0.000 1.016 108 I CA 0.138 61.403 61.300 -0.059 0.000 1.316 108 I CB -0.275 37.701 38.000 -0.041 0.000 1.184 108 I HN 0.443 nan 8.210 nan 0.000 0.480 109 Q N -0.278 119.509 119.800 -0.022 0.000 2.379 109 Q HA 0.446 4.785 4.340 0.000 0.000 0.278 109 Q C -0.233 175.749 176.000 -0.031 0.000 1.068 109 Q CA -0.035 55.751 55.803 -0.029 0.000 0.816 109 Q CB 1.970 30.699 28.738 -0.016 0.000 1.387 109 Q HN 0.885 nan 8.270 nan 0.000 0.413 110 G N 1.624 110.403 108.800 -0.036 0.000 2.137 110 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 110 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 110 G C 0.023 174.904 174.900 -0.032 0.000 1.002 110 G CA 0.643 45.726 45.100 -0.029 0.000 0.702 110 G HN 0.588 nan 8.290 nan 0.000 0.515 111 S N -1.413 114.262 115.700 -0.040 0.000 3.128 111 S HA 0.690 5.160 4.470 0.000 0.000 0.171 111 S C 1.477 176.053 174.600 -0.040 0.000 0.707 111 S CA 0.651 58.824 58.200 -0.045 0.000 0.851 111 S CB 0.916 64.080 63.200 -0.060 0.000 0.872 111 S HN 1.806 nan 8.310 nan 0.000 0.724 112 G N 1.532 110.301 108.800 -0.050 0.000 4.495 112 G HA2 -0.002 3.958 3.960 0.000 0.000 0.223 112 G HA3 -0.002 3.958 3.960 0.000 0.000 0.223 112 G C 0.643 175.514 174.900 -0.049 0.000 0.843 112 G CA 0.304 45.381 45.100 -0.039 0.000 1.235 112 G HN 0.309 nan 8.290 nan 0.000 0.745 113 K N 0.508 120.864 120.400 -0.074 0.000 2.228 113 K HA -0.148 4.172 4.320 0.000 0.000 0.205 113 K C 1.548 178.121 176.600 -0.046 0.000 1.045 113 K CA 2.227 58.464 56.287 -0.083 0.000 0.931 113 K CB -0.703 31.732 32.500 -0.109 0.000 0.727 113 K HN 0.283 nan 8.250 nan 0.000 0.458 114 T N 1.358 115.891 114.554 -0.035 0.000 2.612 114 T HA -0.081 4.269 4.350 0.000 0.000 0.251 114 T C 1.901 176.635 174.700 0.058 0.000 1.090 114 T CA 2.195 64.320 62.100 0.042 0.000 1.198 114 T CB -0.838 68.044 68.868 0.023 0.000 0.878 114 T HN 0.345 nan 8.240 nan 0.000 0.401 115 T N 2.590 117.166 114.554 0.036 0.000 2.680 115 T HA -0.157 4.193 4.350 0.000 0.000 0.268 115 T C 1.989 176.700 174.700 0.019 0.000 1.033 115 T CA 1.858 63.979 62.100 0.034 0.000 1.152 115 T CB -0.980 67.901 68.868 0.022 0.000 0.859 115 T HN 0.453 nan 8.240 nan 0.000 0.452 116 T N 1.047 115.596 114.554 -0.009 0.000 3.163 116 T HA 0.269 4.619 4.350 0.000 0.000 0.260 116 T C 1.771 176.442 174.700 -0.048 0.000 1.156 116 T CA 0.710 62.787 62.100 -0.038 0.000 1.072 116 T CB -0.186 68.638 68.868 -0.073 0.000 0.937 116 T HN 0.459 nan 8.240 nan 0.000 0.528 117 A N -0.169 122.645 122.820 -0.009 0.000 2.430 117 A HA 0.800 5.120 4.320 0.000 0.000 0.243 117 A C 1.867 179.467 177.584 0.027 0.000 1.254 117 A CA 0.370 52.406 52.037 -0.002 0.000 0.914 117 A CB -0.007 19.009 19.000 0.027 0.000 0.998 117 A HN 0.430 nan 8.150 nan 0.000 0.515 118 A N -0.718 122.124 122.820 0.036 0.000 2.048 118 A HA 0.247 4.567 4.320 0.000 0.000 0.197 118 A C 1.745 179.362 177.584 0.055 0.000 1.486 118 A CA 0.271 52.339 52.037 0.050 0.000 1.029 118 A CB 0.093 19.129 19.000 0.060 0.000 1.101 118 A HN 0.120 nan 8.150 nan 0.000 0.470 119 K N -0.320 120.109 120.400 0.049 0.000 2.097 119 K HA -0.008 4.312 4.320 0.000 0.000 0.205 119 K C 0.265 176.914 176.600 0.081 0.000 1.050 119 K CA 0.801 57.127 56.287 0.065 0.000 0.938 119 K CB -0.400 32.131 32.500 0.052 0.000 0.718 119 K HN 0.397 nan 8.250 nan 0.000 0.442 120 L N 0.411 121.652 121.223 0.030 0.000 2.397 120 L HA 0.277 4.617 4.340 0.000 0.000 0.263 120 L C 0.199 177.092 176.870 0.037 0.000 1.136 120 L CA -0.064 54.779 54.840 0.005 0.000 1.019 120 L CB 0.308 42.270 42.059 -0.162 0.000 1.352 120 L HN 0.121 nan 8.230 nan 0.000 0.420 121 A N 3.360 126.240 122.820 0.100 0.000 1.546 121 A HA 0.154 4.474 4.320 0.000 0.000 0.212 121 A C 1.875 179.525 177.584 0.111 0.000 1.754 121 A CA 0.273 52.359 52.037 0.082 0.000 1.318 121 A CB -0.139 18.896 19.000 0.059 0.000 1.228 121 A HN 0.480 nan 8.150 nan 0.000 0.426 122 R N -1.257 119.317 120.500 0.123 0.000 2.189 122 R HA -0.058 4.282 4.340 0.000 0.000 0.218 122 R C 1.735 178.123 176.300 0.146 0.000 1.074 122 R CA 1.643 57.810 56.100 0.112 0.000 0.991 122 R CB -0.393 29.964 30.300 0.095 0.000 0.883 122 R HN 0.598 nan 8.270 nan 0.000 0.457 123 Y N 1.206 121.555 120.300 0.082 0.000 2.092 123 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 123 Y C 1.730 177.692 175.900 0.103 0.000 1.126 123 Y CA 1.950 60.119 58.100 0.115 0.000 1.111 123 Y CB -0.346 38.234 38.460 0.199 0.000 0.987 123 Y HN -0.023 nan 8.280 nan 0.000 0.489 124 I N 0.928 121.768 120.570 0.448 0.000 2.300 124 I HA -0.399 3.771 4.170 0.000 0.000 0.252 124 I C 2.588 178.762 176.117 0.095 0.000 1.119 124 I CA 2.039 63.507 61.300 0.280 0.000 1.384 124 I CB -0.711 37.401 38.000 0.187 0.000 1.062 124 I HN 0.482 nan 8.210 nan 0.000 0.426 125 Q N 2.571 122.410 119.800 0.064 0.000 2.013 125 Q HA -0.229 4.111 4.340 0.000 0.000 0.195 125 Q C 2.207 178.197 176.000 -0.016 0.000 0.974 125 Q CA 1.634 57.452 55.803 0.025 0.000 0.826 125 Q CB -0.161 28.598 28.738 0.036 0.000 0.895 125 Q HN 0.477 nan 8.270 nan 0.000 0.448 126 K N 1.021 121.398 120.400 -0.038 0.000 2.160 126 K HA -0.219 4.101 4.320 0.000 0.000 0.206 126 K C 2.101 178.633 176.600 -0.114 0.000 1.047 126 K CA 1.816 58.062 56.287 -0.067 0.000 0.930 126 K CB -0.488 31.968 32.500 -0.074 0.000 0.720 126 K HN 0.264 nan 8.250 nan 0.000 0.450 127 R N 0.187 120.574 120.500 -0.189 0.000 2.107 127 R HA -0.052 4.288 4.340 0.000 0.000 0.223 127 R C 0.545 176.801 176.300 -0.073 0.000 1.138 127 R CA 1.960 57.948 56.100 -0.187 0.000 0.900 127 R CB -0.464 29.690 30.300 -0.244 0.000 0.814 127 R HN 0.469 nan 8.270 nan 0.000 0.437 128 G N 0.346 109.127 108.800 -0.032 0.000 5.153 128 G HA2 0.295 4.255 3.960 0.000 0.000 0.213 128 G HA3 0.295 4.255 3.960 0.000 0.000 0.213 128 G C -1.063 173.848 174.900 0.017 0.000 1.576 128 G CA -0.625 44.474 45.100 -0.003 0.000 0.640 128 G HN 0.184 nan 8.290 nan 0.000 0.237 129 L N -0.053 121.183 121.223 0.022 0.000 2.866 129 L HA 0.429 4.769 4.340 0.000 0.000 0.262 129 L C -0.892 175.993 176.870 0.025 0.000 0.986 129 L CA -1.272 53.586 54.840 0.030 0.000 0.925 129 L CB 2.570 44.654 42.059 0.043 0.000 1.484 129 L HN 0.265 nan 8.230 nan 0.000 0.414 130 K N 0.879 121.288 120.400 0.015 0.000 2.130 130 K HA 0.725 5.045 4.320 0.000 0.000 0.268 130 K C -2.868 173.723 176.600 -0.015 0.000 0.983 130 K CA -1.606 54.673 56.287 -0.013 0.000 0.893 130 K CB 1.714 34.192 32.500 -0.037 0.000 1.066 130 K HN 0.112 nan 8.250 nan 0.000 0.450 131 P HA 0.490 nan 4.420 nan 0.000 0.328 131 P C -1.567 175.707 177.300 -0.042 0.000 1.288 131 P CA -1.082 62.007 63.100 -0.018 0.000 0.786 131 P CB 1.160 32.861 31.700 0.001 0.000 1.388 132 A N -0.297 122.511 122.820 -0.020 0.000 2.458 132 A HA 0.491 4.811 4.320 0.000 0.000 0.304 132 A C -1.508 176.079 177.584 0.004 0.000 1.026 132 A CA -0.294 51.733 52.037 -0.015 0.000 1.021 132 A CB -0.483 18.515 19.000 -0.005 0.000 1.479 132 A HN 0.329 nan 8.150 nan 0.000 0.385 133 L N 3.353 124.581 121.223 0.009 0.000 2.325 133 L HA 0.809 5.149 4.340 0.000 0.000 0.279 133 L C -0.104 176.788 176.870 0.037 0.000 1.054 133 L CA -0.694 54.159 54.840 0.022 0.000 0.804 133 L CB 1.551 43.623 42.059 0.023 0.000 1.200 133 L HN 0.712 nan 8.230 nan 0.000 0.436 134 I N -0.097 120.502 120.570 0.049 0.000 2.865 134 I HA 0.780 4.950 4.170 0.000 0.000 0.302 134 I C -0.067 176.108 176.117 0.096 0.000 1.140 134 I CA -0.938 60.406 61.300 0.073 0.000 1.021 134 I CB 1.894 39.932 38.000 0.064 0.000 1.233 134 I HN 0.582 nan 8.210 nan 0.000 0.427 135 A N 3.451 126.335 122.820 0.106 0.000 2.267 135 A HA 0.846 5.166 4.320 0.000 0.000 0.276 135 A C 0.877 178.599 177.584 0.230 0.000 1.336 135 A CA 0.710 52.856 52.037 0.182 0.000 0.815 135 A CB 0.230 19.267 19.000 0.062 0.000 1.256 135 A HN 1.590 nan 8.150 nan 0.000 0.512 136 A N -2.289 120.721 122.820 0.316 0.000 1.902 136 A HA 0.245 4.565 4.320 0.000 0.000 0.171 136 A C 0.359 178.046 177.584 0.170 0.000 2.094 136 A CA 1.025 53.173 52.037 0.184 0.000 1.626 136 A CB -0.927 18.141 19.000 0.114 0.000 1.568 136 A HN 0.799 nan 8.150 nan 0.000 0.280 137 D N -0.568 119.950 120.400 0.197 0.000 2.494 137 D HA 0.532 5.172 4.640 0.000 0.000 0.256 137 D C 0.019 176.397 176.300 0.131 0.000 1.197 137 D CA 0.157 54.204 54.000 0.078 0.000 1.096 137 D CB 0.012 40.770 40.800 -0.070 0.000 1.191 137 D HN -0.119 nan 8.370 nan 0.000 0.608 138 T N -0.007 114.551 114.554 0.007 0.000 3.254 138 T HA 0.270 4.620 4.350 0.000 0.000 0.385 138 T C -0.750 173.934 174.700 -0.027 0.000 1.528 138 T CA -0.425 61.698 62.100 0.038 0.000 1.212 138 T CB -0.739 68.127 68.868 -0.004 0.000 1.145 138 T HN 0.150 nan 8.240 nan 0.000 0.631 139 Y N 2.000 122.232 120.300 -0.114 0.000 2.555 139 Y HA 0.542 5.093 4.550 0.000 0.000 0.447 139 Y C 1.410 177.152 175.900 -0.263 0.000 1.389 139 Y CA -0.728 57.252 58.100 -0.200 0.000 2.017 139 Y CB 0.462 38.742 38.460 -0.299 0.000 1.787 139 Y HN 0.256 nan 8.280 nan 0.000 0.655 140 R N -1.148 119.240 120.500 -0.187 0.000 2.764 140 R HA 0.278 4.618 4.340 0.000 0.000 0.270 140 R C -2.800 173.323 176.300 -0.295 0.000 1.014 140 R CA -2.167 53.813 56.100 -0.199 0.000 0.904 140 R CB -0.078 30.163 30.300 -0.098 0.000 1.236 140 R HN 0.136 nan 8.270 nan 0.000 0.466 141 P HA 0.045 nan 4.420 nan 0.000 0.261 141 P C 0.167 177.464 177.300 -0.006 0.000 1.297 141 P CA 0.885 63.962 63.100 -0.039 0.000 0.757 141 P CB 0.061 31.763 31.700 0.003 0.000 1.149 142 A N -0.924 121.869 122.820 -0.045 0.000 2.027 142 A HA 0.471 4.792 4.320 0.000 0.000 0.196 142 A C 1.999 179.587 177.584 0.007 0.000 1.573 142 A CA 0.714 52.750 52.037 -0.002 0.000 1.097 142 A CB -0.764 18.232 19.000 -0.008 0.000 1.196 142 A HN 0.102 nan 8.150 nan 0.000 0.462 143 A N -0.386 122.407 122.820 -0.045 0.000 1.908 143 A HA -0.037 4.283 4.320 0.000 0.000 0.218 143 A C 0.652 178.294 177.584 0.098 0.000 1.181 143 A CA 0.935 52.979 52.037 0.011 0.000 0.627 143 A CB -0.827 18.182 19.000 0.015 0.000 0.818 143 A HN 0.464 nan 8.150 nan 0.000 0.445 144 Y N 0.046 120.364 120.300 0.031 0.000 2.730 144 Y HA 0.369 4.919 4.550 0.000 0.000 0.357 144 Y C 1.054 176.954 175.900 -0.001 0.000 1.167 144 Y CA 0.690 58.783 58.100 -0.011 0.000 1.579 144 Y CB -0.084 38.355 38.460 -0.035 0.000 1.262 144 Y HN 0.609 nan 8.280 nan 0.000 0.510 145 E N -0.060 120.234 120.200 0.156 0.000 1.672 145 E HA -0.120 4.230 4.350 0.000 0.000 0.245 145 E C 0.912 177.555 176.600 0.071 0.000 1.061 145 E CA 0.466 56.919 56.400 0.088 0.000 1.591 145 E CB -0.428 29.315 29.700 0.072 0.000 4.040 145 E HN 0.530 nan 8.360 nan 0.000 0.889 146 Q N 1.546 121.392 119.800 0.077 0.000 2.282 146 Q HA 0.216 4.556 4.340 0.000 0.000 0.205 146 Q C 1.112 177.162 176.000 0.082 0.000 0.915 146 Q CA 0.575 56.418 55.803 0.067 0.000 0.949 146 Q CB 0.955 29.728 28.738 0.059 0.000 1.035 146 Q HN 0.371 nan 8.270 nan 0.000 0.484 147 L N -0.825 120.458 121.223 0.100 0.000 2.865 147 L HA 0.149 4.489 4.340 0.000 0.000 0.167 147 L C 2.040 178.946 176.870 0.061 0.000 1.135 147 L CA -0.212 54.692 54.840 0.107 0.000 0.895 147 L CB -0.119 42.052 42.059 0.188 0.000 1.643 147 L HN -0.022 nan 8.230 nan 0.000 0.518 148 K N 0.707 121.145 120.400 0.063 0.000 1.986 148 K HA -0.309 4.011 4.320 0.000 0.000 0.230 148 K C 1.871 178.460 176.600 -0.018 0.000 1.048 148 K CA 2.459 58.727 56.287 -0.031 0.000 1.008 148 K CB -0.179 32.305 32.500 -0.026 0.000 0.737 148 K HN 0.245 nan 8.250 nan 0.000 0.447 149 Q N 0.176 119.980 119.800 0.006 0.000 2.291 149 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 149 Q C 2.010 178.022 176.000 0.020 0.000 0.976 149 Q CA 0.737 56.546 55.803 0.009 0.000 0.875 149 Q CB -0.018 28.730 28.738 0.015 0.000 0.927 149 Q HN 0.416 nan 8.270 nan 0.000 0.450 150 L N -0.102 121.139 121.223 0.030 0.000 2.622 150 L HA -0.033 4.307 4.340 0.000 0.000 0.233 150 L C 1.543 178.434 176.870 0.035 0.000 1.156 150 L CA 0.097 54.960 54.840 0.038 0.000 0.866 150 L CB -0.014 42.074 42.059 0.048 0.000 0.980 150 L HN 0.139 nan 8.230 nan 0.000 0.448 151 A N -1.580 121.253 122.820 0.022 0.000 2.288 151 A HA 0.102 4.422 4.320 0.000 0.000 0.216 151 A C 1.625 179.229 177.584 0.035 0.000 1.199 151 A CA 0.019 52.068 52.037 0.021 0.000 0.891 151 A CB 0.197 19.195 19.000 -0.004 0.000 0.923 151 A HN 0.301 nan 8.150 nan 0.000 0.500 152 E N -0.389 119.827 120.200 0.028 0.000 2.498 152 E HA 0.031 4.381 4.350 0.000 0.000 0.203 152 E C 1.187 177.807 176.600 0.034 0.000 1.013 152 E CA 0.216 56.635 56.400 0.033 0.000 0.927 152 E CB 0.451 30.158 29.700 0.012 0.000 1.012 152 E HN 0.481 nan 8.360 nan 0.000 0.482 153 K N 1.020 121.442 120.400 0.037 0.000 2.288 153 K HA -0.005 4.315 4.320 0.000 0.000 0.201 153 K C 0.577 177.206 176.600 0.048 0.000 1.048 153 K CA 0.815 57.124 56.287 0.038 0.000 0.956 153 K CB 0.185 32.709 32.500 0.039 0.000 0.746 153 K HN -0.007 nan 8.250 nan 0.000 0.461 154 I N -2.403 118.204 120.570 0.062 0.000 3.722 154 I HA 0.248 4.418 4.170 0.000 0.000 0.285 154 I C -0.882 175.318 176.117 0.138 0.000 1.140 154 I CA -1.093 60.258 61.300 0.084 0.000 1.178 154 I CB 0.388 38.433 38.000 0.076 0.000 1.359 154 I HN -0.162 nan 8.210 nan 0.000 0.456 155 H N 1.490 120.571 119.070 0.019 0.000 2.697 155 H HA 0.809 5.365 4.556 0.000 0.000 0.270 155 H C -1.873 173.467 175.328 0.020 0.000 1.188 155 H CA -1.139 54.919 56.048 0.016 0.000 1.322 155 H CB 0.462 30.232 29.762 0.014 0.000 1.405 155 H HN 0.259 nan 8.280 nan 0.000 0.502 156 V N 7.381 127.291 119.914 -0.008 0.000 2.675 156 V HA 0.231 4.351 4.120 0.000 0.000 0.266 156 V C -2.366 173.714 176.094 -0.022 0.000 0.974 156 V CA -1.404 60.837 62.300 -0.099 0.000 0.890 156 V CB 1.260 33.057 31.823 -0.044 0.000 1.055 156 V HN 0.652 nan 8.190 nan 0.000 0.477 157 P HA 0.295 nan 4.420 nan 0.000 0.267 157 P C -0.417 176.894 177.300 0.017 0.000 1.200 157 P CA 0.245 63.360 63.100 0.025 0.000 0.772 157 P CB 0.685 32.414 31.700 0.049 0.000 0.855 158 I N 0.189 120.769 120.570 0.017 0.000 3.971 158 I HA 0.694 4.864 4.170 0.000 0.000 0.253 158 I C -0.928 175.247 176.117 0.097 0.000 1.103 158 I CA -1.641 59.674 61.300 0.026 0.000 1.343 158 I CB 0.220 38.199 38.000 -0.035 0.000 1.364 158 I HN 0.244 nan 8.210 nan 0.000 0.444 159 Y N -1.039 119.213 120.300 -0.081 0.000 2.521 159 Y HA 0.697 5.247 4.550 0.000 0.000 0.332 159 Y C -0.462 175.373 175.900 -0.109 0.000 1.121 159 Y CA -0.437 57.615 58.100 -0.079 0.000 1.037 159 Y CB 2.013 40.449 38.460 -0.040 0.000 1.330 159 Y HN 0.953 nan 8.280 nan 0.000 0.452 160 G N 2.154 110.586 108.800 -0.612 0.000 2.680 160 G HA2 0.586 4.546 3.960 0.000 0.000 0.290 160 G HA3 0.586 4.546 3.960 0.000 0.000 0.290 160 G C -2.148 172.612 174.900 -0.234 0.000 1.355 160 G CA -0.601 44.314 45.100 -0.307 0.000 0.903 160 G HN 0.805 nan 8.290 nan 0.000 0.474 161 D N -1.740 118.660 120.400 -0.000 0.000 2.706 161 D HA 0.441 5.081 4.640 0.000 0.000 0.227 161 D C -1.271 175.086 176.300 0.096 0.000 1.233 161 D CA -0.532 53.502 54.000 0.056 0.000 0.768 161 D CB 1.825 42.711 40.800 0.143 0.000 1.490 161 D HN 0.196 nan 8.370 nan 0.000 0.458 162 E N 1.612 121.860 120.200 0.081 0.000 3.554 162 E HA 0.236 4.586 4.350 0.000 0.000 0.286 162 E C -0.941 175.696 176.600 0.062 0.000 1.173 162 E CA -0.170 56.285 56.400 0.092 0.000 1.117 162 E CB 1.082 30.857 29.700 0.125 0.000 1.323 162 E HN 0.599 nan 8.360 nan 0.000 0.394 163 T N -0.468 114.119 114.554 0.055 0.000 3.560 163 T HA 0.196 4.546 4.350 0.000 0.000 0.217 163 T C -0.863 173.860 174.700 0.038 0.000 0.934 163 T CA 0.177 62.301 62.100 0.041 0.000 1.074 163 T CB 0.465 69.354 68.868 0.035 0.000 1.156 163 T HN 0.123 nan 8.240 nan 0.000 0.342 164 R N 1.369 121.894 120.500 0.042 0.000 2.621 164 R HA 0.752 5.092 4.340 0.000 0.000 0.284 164 R C -0.972 175.357 176.300 0.048 0.000 0.998 164 R CA 0.207 56.330 56.100 0.038 0.000 0.895 164 R CB 1.819 32.137 30.300 0.030 0.000 1.195 164 R HN 0.416 nan 8.270 nan 0.000 0.450 165 T N 1.188 115.770 114.554 0.047 0.000 2.693 165 T HA 0.545 4.895 4.350 0.000 0.000 0.304 165 T C -1.706 173.020 174.700 0.045 0.000 1.471 165 T CA -0.749 61.383 62.100 0.054 0.000 0.993 165 T CB 1.004 69.916 68.868 0.075 0.000 1.554 165 T HN 0.536 nan 8.240 nan 0.000 0.496 166 K N 0.607 121.034 120.400 0.045 0.000 2.523 166 K HA 0.518 4.838 4.320 0.000 0.000 0.257 166 K C 0.938 177.564 176.600 0.044 0.000 0.932 166 K CA -0.639 55.671 56.287 0.038 0.000 0.812 166 K CB 1.972 34.488 32.500 0.027 0.000 1.326 166 K HN 0.550 nan 8.250 nan 0.000 0.433 167 S N 1.983 117.710 115.700 0.047 0.000 2.365 167 S HA -0.107 4.363 4.470 0.000 0.000 0.225 167 S C -1.192 173.426 174.600 0.031 0.000 1.039 167 S CA 1.211 59.441 58.200 0.050 0.000 1.033 167 S CB -0.647 62.581 63.200 0.047 0.000 0.887 167 S HN 0.638 nan 8.310 nan 0.000 0.447 168 P HA 0.144 nan 4.420 nan 0.000 0.271 168 P C 0.206 177.505 177.300 -0.001 0.000 1.535 168 P CA 0.519 63.622 63.100 0.005 0.000 0.820 168 P CB -0.385 31.317 31.700 0.004 0.000 1.606 169 V N -5.579 114.335 119.914 -0.000 0.000 3.432 169 V HA 0.341 4.461 4.120 0.000 0.000 0.290 169 V C 0.662 176.739 176.094 -0.029 0.000 1.591 169 V CA 0.033 62.327 62.300 -0.011 0.000 1.069 169 V CB 0.190 32.013 31.823 0.001 0.000 0.892 169 V HN -0.153 nan 8.190 nan 0.000 0.436 170 D N 0.283 120.669 120.400 -0.023 0.000 2.454 170 D HA 0.289 4.929 4.640 0.000 0.000 0.214 170 D C 1.537 177.787 176.300 -0.083 0.000 1.088 170 D CA 0.942 54.909 54.000 -0.055 0.000 0.855 170 D CB 1.787 42.610 40.800 0.038 0.000 1.025 170 D HN 0.559 nan 8.370 nan 0.000 0.502 171 I N 0.109 120.654 120.570 -0.041 0.000 2.499 171 I HA -0.077 4.093 4.170 0.000 0.000 0.243 171 I C 1.871 177.956 176.117 -0.053 0.000 1.085 171 I CA 0.760 62.035 61.300 -0.041 0.000 1.422 171 I CB -0.370 37.620 38.000 -0.017 0.000 1.165 171 I HN -0.260 nan 8.210 nan 0.000 0.440 172 V N 1.614 121.505 119.914 -0.040 0.000 2.439 172 V HA -0.289 3.831 4.120 0.000 0.000 0.253 172 V C 2.588 178.653 176.094 -0.047 0.000 1.074 172 V CA 2.009 64.287 62.300 -0.037 0.000 1.076 172 V CB -1.100 30.708 31.823 -0.025 0.000 0.664 172 V HN 0.422 nan 8.190 nan 0.000 0.461 173 K N -1.077 119.280 120.400 -0.072 0.000 2.308 173 K HA 0.053 4.373 4.320 0.000 0.000 0.197 173 K C 1.958 178.469 176.600 -0.148 0.000 1.049 173 K CA 0.697 56.925 56.287 -0.099 0.000 0.991 173 K CB 0.559 32.992 32.500 -0.112 0.000 0.836 173 K HN 0.516 nan 8.250 nan 0.000 0.500 174 E N -0.979 119.114 120.200 -0.178 0.000 2.207 174 E HA 0.075 4.425 4.350 0.000 0.000 0.197 174 E C 1.820 178.367 176.600 -0.087 0.000 0.914 174 E CA 0.553 56.836 56.400 -0.195 0.000 0.914 174 E CB -0.199 29.300 29.700 -0.335 0.000 0.893 174 E HN 0.226 nan 8.360 nan 0.000 0.479 175 G N 1.422 110.180 108.800 -0.069 0.000 2.574 175 G HA2 -0.350 3.610 3.960 0.000 0.000 0.220 175 G HA3 -0.350 3.610 3.960 0.000 0.000 0.220 175 G C 1.602 176.474 174.900 -0.045 0.000 1.173 175 G CA 1.699 46.771 45.100 -0.047 0.000 0.772 175 G HN 0.180 nan 8.290 nan 0.000 0.585 176 M N -0.039 119.535 119.600 -0.044 0.000 2.492 176 M HA 0.229 4.709 4.480 0.000 0.000 0.262 176 M C 2.015 178.335 176.300 0.035 0.000 1.090 176 M CA 1.180 56.465 55.300 -0.026 0.000 1.110 176 M CB 0.020 32.605 32.600 -0.027 0.000 1.407 176 M HN 0.251 nan 8.290 nan 0.000 0.470 177 E N 0.201 120.410 120.200 0.014 0.000 2.251 177 E HA -0.008 4.342 4.350 0.000 0.000 0.194 177 E C 0.672 177.311 176.600 0.065 0.000 0.964 177 E CA 0.334 56.755 56.400 0.035 0.000 0.868 177 E CB 0.149 29.836 29.700 -0.021 0.000 0.828 177 E HN 0.606 nan 8.360 nan 0.000 0.481 178 K N 0.533 120.965 120.400 0.054 0.000 3.025 178 K HA 0.017 4.337 4.320 0.000 0.000 0.260 178 K C 0.802 177.488 176.600 0.144 0.000 1.023 178 K CA 0.047 56.376 56.287 0.069 0.000 1.194 178 K CB -0.677 31.849 32.500 0.044 0.000 1.094 178 K HN 0.056 nan 8.250 nan 0.000 0.460 179 F N 1.812 121.751 119.950 -0.018 0.000 2.660 179 F HA 0.174 4.701 4.527 0.000 0.000 0.302 179 F C 0.934 176.729 175.800 -0.008 0.000 1.103 179 F CA -0.614 57.378 58.000 -0.013 0.000 1.340 179 F CB 0.374 39.366 39.000 -0.014 0.000 1.048 179 F HN -0.008 nan 8.300 nan 0.000 0.551 180 K N 0.807 121.152 120.400 -0.092 0.000 2.365 180 K HA -0.023 4.297 4.320 0.000 0.000 0.199 180 K C 0.020 176.521 176.600 -0.165 0.000 1.045 180 K CA 0.748 56.923 56.287 -0.186 0.000 0.962 180 K CB 0.137 32.585 32.500 -0.087 0.000 0.759 180 K HN 0.115 nan 8.250 nan 0.000 0.469 181 K N -0.590 119.769 120.400 -0.069 0.000 2.426 181 K HA 0.287 4.607 4.320 0.000 0.000 0.332 181 K C -2.156 174.466 176.600 0.037 0.000 1.275 181 K CA -0.095 56.178 56.287 -0.023 0.000 1.121 181 K CB 1.501 33.986 32.500 -0.026 0.000 1.395 181 K HN 0.069 nan 8.250 nan 0.000 0.468 182 A N 4.284 127.152 122.820 0.080 0.000 1.558 182 A HA 0.109 4.429 4.320 0.000 0.000 0.243 182 A C 0.531 178.173 177.584 0.095 0.000 1.426 182 A CA -0.242 51.837 52.037 0.070 0.000 1.328 182 A CB -0.286 18.742 19.000 0.046 0.000 0.887 182 A HN 0.881 nan 8.150 nan 0.000 0.636 183 D N -0.021 120.429 120.400 0.084 0.000 2.897 183 D HA -0.287 4.353 4.640 0.000 0.000 0.560 183 D C 0.646 176.984 176.300 0.065 0.000 0.994 183 D CA 2.499 56.547 54.000 0.080 0.000 1.576 183 D CB -0.177 40.655 40.800 0.054 0.000 0.580 183 D HN 0.802 nan 8.370 nan 0.000 0.491 184 V N 1.158 121.095 119.914 0.040 0.000 2.555 184 V HA 0.179 4.299 4.120 0.000 0.000 0.283 184 V C 0.219 176.316 176.094 0.005 0.000 1.020 184 V CA -0.634 61.674 62.300 0.013 0.000 0.883 184 V CB 1.602 33.433 31.823 0.013 0.000 1.030 184 V HN 0.045 nan 8.190 nan 0.000 0.448 185 L N 4.843 126.062 121.223 -0.006 0.000 2.367 185 L HA 0.459 4.799 4.340 0.000 0.000 0.215 185 L C 0.046 176.906 176.870 -0.017 0.000 1.197 185 L CA 0.613 55.448 54.840 -0.008 0.000 0.836 185 L CB 0.252 42.303 42.059 -0.012 0.000 1.242 185 L HN 0.585 nan 8.230 nan 0.000 0.553 186 I N -1.264 119.298 120.570 -0.014 0.000 2.731 186 I HA 0.389 4.559 4.170 0.000 0.000 0.289 186 I C -1.452 174.663 176.117 -0.004 0.000 1.399 186 I CA -0.553 60.734 61.300 -0.020 0.000 1.048 186 I CB 1.621 39.605 38.000 -0.027 0.000 1.345 186 I HN 0.105 nan 8.210 nan 0.000 0.425 187 I N 3.499 124.065 120.570 -0.007 0.000 2.530 187 I HA 0.384 4.554 4.170 0.000 0.000 0.297 187 I C -0.333 175.799 176.117 0.026 0.000 1.011 187 I CA -0.127 61.184 61.300 0.018 0.000 1.107 187 I CB 1.742 39.747 38.000 0.008 0.000 1.285 187 I HN 0.528 nan 8.210 nan 0.000 0.436 188 D N 3.572 124.023 120.400 0.085 0.000 2.467 188 D HA 0.159 4.799 4.640 0.000 0.000 0.220 188 D C 0.844 177.189 176.300 0.076 0.000 1.103 188 D CA 0.158 54.218 54.000 0.101 0.000 0.886 188 D CB 1.199 42.162 40.800 0.271 0.000 1.025 188 D HN 0.786 nan 8.370 nan 0.000 0.514 189 T N 0.069 114.620 114.554 -0.004 0.000 2.988 189 T HA 0.160 4.510 4.350 0.000 0.000 0.240 189 T C 1.651 176.318 174.700 -0.056 0.000 1.014 189 T CA 0.760 62.849 62.100 -0.018 0.000 1.155 189 T CB 0.178 69.024 68.868 -0.036 0.000 0.872 189 T HN 0.181 nan 8.240 nan 0.000 0.440 190 A N 1.681 124.441 122.820 -0.100 0.000 2.532 190 A HA 0.504 4.824 4.320 0.000 0.000 0.180 190 A C 2.141 179.671 177.584 -0.090 0.000 1.274 190 A CA 1.787 53.747 52.037 -0.129 0.000 0.785 190 A CB -1.430 17.470 19.000 -0.167 0.000 0.945 190 A HN 1.666 nan 8.150 nan 0.000 0.536 191 G N -1.807 106.931 108.800 -0.102 0.000 3.141 191 G HA2 -0.138 3.822 3.960 0.000 0.000 0.205 191 G HA3 -0.138 3.822 3.960 0.000 0.000 0.205 191 G C 0.614 175.479 174.900 -0.059 0.000 1.924 191 G CA 0.499 45.517 45.100 -0.137 0.000 1.573 191 G HN 0.858 nan 8.290 nan 0.000 0.591 192 R N 1.394 121.924 120.500 0.049 0.000 2.738 192 R HA 0.519 4.859 4.340 0.000 0.000 0.280 192 R C 0.038 176.327 176.300 -0.019 0.000 1.456 192 R CA -0.083 56.011 56.100 -0.010 0.000 1.612 192 R CB -0.126 30.121 30.300 -0.088 0.000 1.286 192 R HN 0.606 nan 8.270 nan 0.000 0.660 193 H N -0.357 118.673 119.070 -0.067 0.000 3.678 193 H HA 0.562 5.118 4.556 0.000 0.000 0.241 193 H C 0.551 175.852 175.328 -0.045 0.000 1.605 193 H CA -0.416 55.602 56.048 -0.050 0.000 1.577 193 H CB 0.807 30.541 29.762 -0.047 0.000 0.844 193 H HN -0.026 nan 8.280 nan 0.000 0.817 194 K N -0.995 119.486 120.400 0.134 0.000 3.124 194 K HA 0.039 4.359 4.320 0.000 0.000 0.239 194 K C -0.253 176.371 176.600 0.041 0.000 2.430 194 K CA -0.070 56.247 56.287 0.049 0.000 1.531 194 K CB 0.036 32.546 32.500 0.017 0.000 2.699 194 K HN 0.283 nan 8.250 nan 0.000 0.516 195 E N 3.310 123.539 120.200 0.047 0.000 2.465 195 E HA -0.047 4.303 4.350 0.000 0.000 0.260 195 E C 0.502 177.117 176.600 0.026 0.000 0.980 195 E CA 0.474 56.893 56.400 0.032 0.000 0.927 195 E CB 0.660 30.379 29.700 0.032 0.000 0.934 195 E HN 0.074 nan 8.360 nan 0.000 0.459 196 E N 3.032 123.237 120.200 0.009 0.000 2.527 196 E HA -0.136 4.214 4.350 0.000 0.000 0.204 196 E C 0.635 177.233 176.600 -0.004 0.000 1.132 196 E CA 0.575 56.974 56.400 -0.002 0.000 0.905 196 E CB 0.192 29.892 29.700 0.001 0.000 0.875 196 E HN 0.360 nan 8.360 nan 0.000 0.548 197 K N -1.359 119.041 120.400 0.000 0.000 2.262 197 K HA 0.078 4.398 4.320 0.000 0.000 0.200 197 K C 1.908 178.493 176.600 -0.026 0.000 1.058 197 K CA 0.554 56.839 56.287 -0.003 0.000 0.974 197 K CB -0.093 32.410 32.500 0.006 0.000 0.910 197 K HN 0.077 nan 8.250 nan 0.000 0.484 198 G N 3.289 112.073 108.800 -0.026 0.000 2.863 198 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 198 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 198 G C 1.437 176.196 174.900 -0.234 0.000 1.315 198 G CA 1.778 46.819 45.100 -0.098 0.000 0.796 198 G HN 0.366 nan 8.290 nan 0.000 0.669 199 L N -0.568 120.425 121.223 -0.384 0.000 2.085 199 L HA -0.174 4.166 4.340 0.000 0.000 0.218 199 L C 2.716 179.494 176.870 -0.154 0.000 1.080 199 L CA 1.965 56.618 54.840 -0.312 0.000 0.776 199 L CB -0.982 40.916 42.059 -0.267 0.000 0.891 199 L HN 0.285 nan 8.230 nan 0.000 0.437 200 L N -0.343 120.827 121.223 -0.087 0.000 2.450 200 L HA -0.143 4.197 4.340 0.000 0.000 0.225 200 L C 2.534 179.394 176.870 -0.018 0.000 1.145 200 L CA 0.965 55.797 54.840 -0.013 0.000 0.801 200 L CB -0.578 41.493 42.059 0.020 0.000 0.924 200 L HN 0.496 nan 8.230 nan 0.000 0.447 201 E N -0.299 119.871 120.200 -0.049 0.000 2.453 201 E HA -0.050 4.300 4.350 0.000 0.000 0.211 201 E C 0.824 177.399 176.600 -0.042 0.000 0.897 201 E CA 0.123 56.504 56.400 -0.031 0.000 1.063 201 E CB 0.596 30.285 29.700 -0.018 0.000 1.080 201 E HN 0.206 nan 8.360 nan 0.000 0.512 202 E N 0.843 120.993 120.200 -0.084 0.000 2.528 202 E HA -0.054 4.296 4.350 0.000 0.000 0.237 202 E C 0.500 177.060 176.600 -0.067 0.000 1.408 202 E CA 0.318 56.670 56.400 -0.080 0.000 1.571 202 E CB -0.557 29.055 29.700 -0.147 0.000 1.395 202 E HN 0.178 nan 8.360 nan 0.000 0.438 203 M N -3.145 116.428 119.600 -0.044 0.000 2.507 203 M HA 0.138 4.618 4.480 0.000 0.000 0.445 203 M C 0.968 177.261 176.300 -0.012 0.000 1.198 203 M CA 0.317 55.598 55.300 -0.032 0.000 1.102 203 M CB -0.303 32.270 32.600 -0.046 0.000 2.352 203 M HN -0.056 nan 8.290 nan 0.000 0.891 204 K N 1.862 122.256 120.400 -0.010 0.000 1.967 204 K HA 0.027 4.347 4.320 0.000 0.000 0.212 204 K C 2.076 178.674 176.600 -0.003 0.000 1.044 204 K CA 2.589 58.876 56.287 -0.000 0.000 0.942 204 K CB -0.694 31.806 32.500 -0.000 0.000 0.726 204 K HN 0.615 nan 8.250 nan 0.000 0.440 205 Q N -0.374 119.423 119.800 -0.005 0.000 2.291 205 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 205 Q C 1.517 177.514 176.000 -0.006 0.000 0.976 205 Q CA 1.404 57.205 55.803 -0.004 0.000 0.875 205 Q CB -0.056 28.681 28.738 -0.001 0.000 0.927 205 Q HN 0.412 nan 8.270 nan 0.000 0.450 206 I N 0.659 121.224 120.570 -0.008 0.000 2.676 206 I HA -0.169 4.001 4.170 0.000 0.000 0.259 206 I C 1.857 177.967 176.117 -0.012 0.000 1.194 206 I CA 1.018 62.312 61.300 -0.010 0.000 1.473 206 I CB -0.277 37.715 38.000 -0.014 0.000 1.096 206 I HN 0.078 nan 8.210 nan 0.000 0.443 207 K N 0.612 121.007 120.400 -0.008 0.000 1.965 207 K HA -0.251 4.069 4.320 0.000 0.000 0.218 207 K C 2.018 178.612 176.600 -0.010 0.000 1.048 207 K CA 1.845 58.128 56.287 -0.006 0.000 0.960 207 K CB -0.368 32.132 32.500 0.000 0.000 0.732 207 K HN 0.063 nan 8.250 nan 0.000 0.444 208 E N 0.570 120.765 120.200 -0.009 0.000 2.455 208 E HA -0.154 4.196 4.350 0.000 0.000 0.202 208 E C 0.788 177.381 176.600 -0.012 0.000 1.045 208 E CA 0.643 57.037 56.400 -0.010 0.000 0.872 208 E CB 0.071 29.766 29.700 -0.008 0.000 0.792 208 E HN 0.169 nan 8.360 nan 0.000 0.542 209 I N -0.218 120.344 120.570 -0.013 0.000 3.936 209 I HA 0.192 4.362 4.170 0.000 0.000 0.330 209 I C -0.848 175.256 176.117 -0.022 0.000 1.509 209 I CA 0.140 61.431 61.300 -0.015 0.000 1.126 209 I CB 0.698 38.691 38.000 -0.012 0.000 1.115 209 I HN -0.179 nan 8.210 nan 0.000 0.424 210 T N -0.067 114.472 114.554 -0.024 0.000 3.041 210 T HA 0.326 4.676 4.350 0.000 0.000 0.321 210 T C -0.299 174.381 174.700 -0.034 0.000 1.184 210 T CA -0.548 61.532 62.100 -0.033 0.000 1.050 210 T CB 1.310 70.159 68.868 -0.032 0.000 1.159 210 T HN -0.052 nan 8.240 nan 0.000 0.469 211 N N 2.014 120.686 118.700 -0.046 0.000 2.699 211 N HA 0.355 5.095 4.740 0.000 0.000 0.317 211 N C -2.648 172.833 175.510 -0.049 0.000 1.661 211 N CA -1.051 51.972 53.050 -0.044 0.000 0.979 211 N CB 0.235 38.694 38.487 -0.048 0.000 1.329 211 N HN 0.349 nan 8.380 nan 0.000 0.497 212 P HA 0.005 nan 4.420 nan 0.000 0.271 212 P C 0.800 178.083 177.300 -0.027 0.000 1.233 212 P CA -0.261 62.814 63.100 -0.041 0.000 0.789 212 P CB 0.913 32.592 31.700 -0.034 0.000 0.951 213 D N -0.013 120.372 120.400 -0.025 0.000 2.162 213 D HA -0.084 4.556 4.640 0.000 0.000 0.203 213 D C 0.146 176.448 176.300 0.002 0.000 0.967 213 D CA 1.476 55.470 54.000 -0.011 0.000 0.840 213 D CB 0.460 41.255 40.800 -0.008 0.000 0.972 213 D HN 0.320 nan 8.370 nan 0.000 0.482 214 E N -0.637 119.562 120.200 -0.002 0.000 2.394 214 E HA 0.343 4.693 4.350 0.000 0.000 0.266 214 E C -0.661 175.934 176.600 -0.007 0.000 1.065 214 E CA -0.679 55.729 56.400 0.014 0.000 0.885 214 E CB 1.780 31.490 29.700 0.017 0.000 1.659 214 E HN 0.179 nan 8.360 nan 0.000 0.462 215 I N -0.115 120.450 120.570 -0.009 0.000 2.576 215 I HA 0.411 4.581 4.170 0.000 0.000 0.279 215 I C -0.310 175.698 176.117 -0.182 0.000 1.114 215 I CA -0.552 60.691 61.300 -0.095 0.000 1.076 215 I CB -0.053 37.886 38.000 -0.101 0.000 1.212 215 I HN 0.420 nan 8.210 nan 0.000 0.472 216 I N 5.200 125.660 120.570 -0.182 0.000 2.505 216 I HA 0.119 4.289 4.170 0.000 0.000 0.287 216 I C 0.399 176.341 176.117 -0.292 0.000 1.104 216 I CA -0.191 60.979 61.300 -0.217 0.000 1.387 216 I CB 0.554 38.415 38.000 -0.231 0.000 1.404 216 I HN 0.442 nan 8.210 nan 0.000 0.528 217 L N 8.418 129.421 121.223 -0.367 0.000 2.417 217 L HA 0.318 4.658 4.340 0.000 0.000 0.268 217 L C -0.196 176.530 176.870 -0.239 0.000 1.158 217 L CA 0.207 54.816 54.840 -0.384 0.000 0.819 217 L CB 1.188 42.959 42.059 -0.480 0.000 1.112 217 L HN 0.359 nan 8.230 nan 0.000 0.458 218 V N 6.666 126.458 119.914 -0.203 0.000 2.304 218 V HA 0.449 4.569 4.120 0.000 0.000 0.278 218 V C 0.247 176.269 176.094 -0.120 0.000 1.018 218 V CA -0.313 61.897 62.300 -0.150 0.000 0.814 218 V CB 0.666 32.408 31.823 -0.135 0.000 1.021 218 V HN 0.634 nan 8.190 nan 0.000 0.440 219 I N 2.613 123.119 120.570 -0.106 0.000 3.264 219 I HA 0.665 4.835 4.170 0.000 0.000 0.309 219 I C -1.033 175.041 176.117 -0.072 0.000 1.099 219 I CA -0.971 60.279 61.300 -0.084 0.000 0.989 219 I CB 2.379 40.333 38.000 -0.077 0.000 1.250 219 I HN 0.383 nan 8.210 nan 0.000 0.478 220 D N 0.963 121.328 120.400 -0.058 0.000 2.629 220 D HA 0.297 4.937 4.640 0.000 0.000 0.250 220 D C 0.647 176.920 176.300 -0.044 0.000 1.126 220 D CA -0.401 53.571 54.000 -0.047 0.000 0.852 220 D CB 1.964 42.743 40.800 -0.035 0.000 1.335 220 D HN 0.710 nan 8.370 nan 0.000 0.518 221 G N 1.108 109.880 108.800 -0.046 0.000 2.408 221 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 221 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 221 G C 1.471 176.358 174.900 -0.021 0.000 1.150 221 G CA 1.520 46.596 45.100 -0.041 0.000 0.776 221 G HN 0.591 nan 8.290 nan 0.000 0.542 222 T N 0.299 114.844 114.554 -0.014 0.000 2.731 222 T HA -0.356 3.994 4.350 0.000 0.000 0.259 222 T C 1.999 176.695 174.700 -0.006 0.000 1.054 222 T CA 1.542 63.638 62.100 -0.006 0.000 1.158 222 T CB -0.496 68.367 68.868 -0.008 0.000 0.847 222 T HN 0.276 nan 8.240 nan 0.000 0.470 223 I N 1.983 122.545 120.570 -0.012 0.000 3.699 223 I HA 0.335 4.505 4.170 0.000 0.000 0.306 223 I C 1.529 177.640 176.117 -0.010 0.000 1.320 223 I CA 0.397 61.691 61.300 -0.010 0.000 1.220 223 I CB -1.415 36.577 38.000 -0.013 0.000 1.075 223 I HN 0.693 nan 8.210 nan 0.000 0.437 224 G N 2.291 111.087 108.800 -0.007 0.000 2.634 224 G HA2 -0.431 3.529 3.960 0.000 0.000 0.318 224 G HA3 -0.431 3.529 3.960 0.000 0.000 0.318 224 G C 0.609 175.502 174.900 -0.012 0.000 1.207 224 G CA 0.715 45.812 45.100 -0.005 0.000 0.987 224 G HN 0.645 nan 8.290 nan 0.000 0.547 225 Q N 0.009 119.803 119.800 -0.010 0.000 2.198 225 Q HA 0.440 4.780 4.340 0.000 0.000 0.209 225 Q C 1.842 177.835 176.000 -0.013 0.000 0.848 225 Q CA 0.779 56.574 55.803 -0.013 0.000 0.974 225 Q CB 0.534 29.267 28.738 -0.009 0.000 1.115 225 Q HN 0.617 nan 8.270 nan 0.000 0.494 226 Q N 0.681 120.474 119.800 -0.012 0.000 2.515 226 Q HA 0.070 4.410 4.340 0.000 0.000 0.212 226 Q C 1.340 177.332 176.000 -0.013 0.000 0.970 226 Q CA 1.120 56.917 55.803 -0.011 0.000 0.941 226 Q CB 0.077 28.809 28.738 -0.010 0.000 0.998 226 Q HN 0.582 nan 8.270 nan 0.000 0.518 227 A N -1.180 121.629 122.820 -0.018 0.000 2.308 227 A HA 0.276 4.596 4.320 0.000 0.000 0.217 227 A C 1.815 179.388 177.584 -0.017 0.000 1.216 227 A CA 0.465 52.489 52.037 -0.022 0.000 0.864 227 A CB -0.338 18.641 19.000 -0.035 0.000 0.902 227 A HN 0.483 nan 8.150 nan 0.000 0.499 228 G N 1.819 110.610 108.800 -0.014 0.000 2.586 228 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 228 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 228 G C 1.411 176.308 174.900 -0.005 0.000 1.216 228 G CA 1.718 46.812 45.100 -0.011 0.000 0.786 228 G HN 0.898 nan 8.290 nan 0.000 0.583 229 I N -1.800 118.769 120.570 -0.003 0.000 2.500 229 I HA 0.067 4.237 4.170 0.000 0.000 0.252 229 I C 2.326 178.449 176.117 0.011 0.000 1.142 229 I CA 1.293 62.594 61.300 0.002 0.000 1.451 229 I CB -0.686 37.314 38.000 -0.000 0.000 1.093 229 I HN 0.177 nan 8.210 nan 0.000 0.430 230 Q N 1.159 120.964 119.800 0.007 0.000 2.325 230 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 230 Q C 2.118 178.143 176.000 0.043 0.000 0.988 230 Q CA 1.727 57.538 55.803 0.013 0.000 0.887 230 Q CB -0.228 28.506 28.738 -0.008 0.000 0.915 230 Q HN 0.811 nan 8.270 nan 0.000 0.440 231 A N 1.270 124.115 122.820 0.040 0.000 1.858 231 A HA -0.102 4.218 4.320 0.000 0.000 0.215 231 A C 1.758 179.394 177.584 0.087 0.000 1.320 231 A CA 0.852 52.934 52.037 0.075 0.000 0.601 231 A CB -0.356 18.665 19.000 0.034 0.000 0.976 231 A HN 0.108 nan 8.150 nan 0.000 0.470 232 K N 0.187 120.602 120.400 0.026 0.000 2.362 232 K HA -0.127 4.193 4.320 0.000 0.000 0.202 232 K C 1.992 178.586 176.600 -0.011 0.000 1.045 232 K CA 0.844 57.122 56.287 -0.016 0.000 0.936 232 K CB -0.361 32.124 32.500 -0.025 0.000 0.747 232 K HN 0.482 nan 8.250 nan 0.000 0.467 233 A N 0.869 123.707 122.820 0.029 0.000 1.978 233 A HA -0.197 4.123 4.320 0.000 0.000 0.220 233 A C 1.862 179.493 177.584 0.078 0.000 1.170 233 A CA 1.455 53.515 52.037 0.038 0.000 0.636 233 A CB -0.393 18.631 19.000 0.041 0.000 0.810 233 A HN 0.467 nan 8.150 nan 0.000 0.448 234 F N -0.924 119.003 119.950 -0.039 0.000 2.419 234 F HA 0.274 4.801 4.527 0.000 0.000 0.283 234 F C 1.818 177.597 175.800 -0.036 0.000 1.044 234 F CA 1.202 59.176 58.000 -0.042 0.000 1.376 234 F CB -0.072 38.899 39.000 -0.049 0.000 1.131 234 F HN -0.060 nan 8.300 nan 0.000 0.585 235 K N 1.038 121.082 120.400 -0.592 0.000 2.148 235 K HA -0.161 4.159 4.320 0.000 0.000 0.204 235 K C 0.785 177.161 176.600 -0.374 0.000 1.050 235 K CA 1.172 57.063 56.287 -0.659 0.000 0.942 235 K CB -0.355 31.981 32.500 -0.273 0.000 0.724 235 K HN 0.300 nan 8.250 nan 0.000 0.446 236 E N -0.319 119.752 120.200 -0.215 0.000 2.320 236 E HA 0.165 4.515 4.350 0.000 0.000 0.234 236 E C -0.046 176.472 176.600 -0.136 0.000 1.290 236 E CA -0.028 56.286 56.400 -0.143 0.000 1.545 236 E CB -0.019 29.632 29.700 -0.080 0.000 1.379 236 E HN 0.228 nan 8.360 nan 0.000 0.437 237 A N -0.753 121.940 122.820 -0.212 0.000 1.633 237 A HA 0.248 4.568 4.320 0.000 0.000 0.212 237 A C -0.245 177.237 177.584 -0.170 0.000 1.823 237 A CA 0.126 52.080 52.037 -0.138 0.000 1.343 237 A CB 0.835 19.808 19.000 -0.045 0.000 1.309 237 A HN 0.066 nan 8.150 nan 0.000 0.404 238 V N 1.387 121.087 119.914 -0.358 0.000 2.409 238 V HA 0.589 4.709 4.120 0.000 0.000 0.291 238 V C 0.858 176.753 176.094 -0.333 0.000 1.020 238 V CA -0.292 61.847 62.300 -0.267 0.000 0.848 238 V CB 1.098 32.879 31.823 -0.070 0.000 0.990 238 V HN 0.617 nan 8.190 nan 0.000 0.430 239 G N 4.199 112.894 108.800 -0.175 0.000 2.662 239 G HA2 0.177 4.137 3.960 0.000 0.000 0.285 239 G HA3 0.177 4.137 3.960 0.000 0.000 0.285 239 G C 0.887 175.714 174.900 -0.121 0.000 0.672 239 G CA 0.692 45.707 45.100 -0.142 0.000 2.098 239 G HN 1.176 nan 8.290 nan 0.000 0.538 240 E N 0.901 121.000 120.200 -0.169 0.000 3.112 240 E HA -0.375 3.975 4.350 0.000 0.000 0.272 240 E C 1.082 177.679 176.600 -0.005 0.000 1.042 240 E CA 1.472 57.821 56.400 -0.085 0.000 0.802 240 E CB -1.683 27.986 29.700 -0.052 0.000 1.404 240 E HN 0.798 nan 8.360 nan 0.000 0.460 241 I N -0.802 119.769 120.570 0.003 0.000 3.646 241 I HA 0.223 4.393 4.170 0.000 0.000 0.301 241 I C 0.638 176.830 176.117 0.124 0.000 1.276 241 I CA 0.831 62.159 61.300 0.047 0.000 1.254 241 I CB -0.246 37.769 38.000 0.024 0.000 1.020 241 I HN 0.224 nan 8.210 nan 0.000 0.473 242 G N 0.747 109.700 108.800 0.255 0.000 2.719 242 G HA2 0.484 4.444 3.960 0.000 0.000 0.298 242 G HA3 0.484 4.444 3.960 0.000 0.000 0.298 242 G C -0.662 174.478 174.900 0.400 0.000 1.433 242 G CA -0.126 45.209 45.100 0.392 0.000 1.034 242 G HN 0.321 nan 8.290 nan 0.000 0.517 243 S N 1.467 117.251 115.700 0.139 0.000 2.666 243 S HA 0.790 5.260 4.470 0.000 0.000 0.279 243 S C 0.407 175.014 174.600 0.012 0.000 1.149 243 S CA -0.718 57.543 58.200 0.101 0.000 1.020 243 S CB 0.978 64.208 63.200 0.050 0.000 1.127 243 S HN 0.876 nan 8.310 nan 0.000 0.537 244 I N -1.706 118.865 120.570 0.001 0.000 2.892 244 I HA 0.621 4.791 4.170 0.000 0.000 0.306 244 I C -1.145 174.922 176.117 -0.083 0.000 1.078 244 I CA -1.185 60.077 61.300 -0.064 0.000 1.032 244 I CB 1.338 39.322 38.000 -0.026 0.000 1.229 244 I HN 0.661 nan 8.210 nan 0.000 0.435 245 I N 3.564 124.063 120.570 -0.118 0.000 2.598 245 I HA 0.155 4.325 4.170 0.000 0.000 0.277 245 I C -0.812 175.235 176.117 -0.116 0.000 1.179 245 I CA -0.442 60.794 61.300 -0.106 0.000 1.081 245 I CB 2.104 40.025 38.000 -0.132 0.000 1.272 245 I HN 0.248 nan 8.210 nan 0.000 0.471 246 V N 5.148 124.979 119.914 -0.140 0.000 2.439 246 V HA 0.057 4.177 4.120 0.000 0.000 0.271 246 V C 1.414 177.448 176.094 -0.099 0.000 1.040 246 V CA 0.420 62.642 62.300 -0.131 0.000 1.002 246 V CB 0.935 32.653 31.823 -0.176 0.000 1.000 246 V HN 0.886 nan 8.190 nan 0.000 0.477 247 T N 2.392 116.905 114.554 -0.069 0.000 2.852 247 T HA 0.064 4.414 4.350 0.000 0.000 0.256 247 T C 0.748 175.437 174.700 -0.017 0.000 1.038 247 T CA 0.378 62.456 62.100 -0.037 0.000 1.141 247 T CB 0.037 68.883 68.868 -0.036 0.000 0.869 247 T HN 0.465 nan 8.240 nan 0.000 0.439 248 K N 1.010 121.398 120.400 -0.020 0.000 2.253 248 K HA 0.581 4.901 4.320 0.000 0.000 0.277 248 K C -0.419 176.185 176.600 0.006 0.000 1.053 248 K CA -0.310 55.977 56.287 -0.000 0.000 0.892 248 K CB 1.549 34.050 32.500 -0.000 0.000 1.102 248 K HN 0.171 nan 8.250 nan 0.000 0.469 249 L N 1.510 122.752 121.223 0.031 0.000 2.775 249 L HA -0.011 4.329 4.340 0.000 0.000 0.175 249 L C 1.564 178.488 176.870 0.089 0.000 1.110 249 L CA 0.125 55.003 54.840 0.063 0.000 0.862 249 L CB -0.196 41.916 42.059 0.089 0.000 1.381 249 L HN 0.649 nan 8.230 nan 0.000 0.499 250 D N 0.829 121.283 120.400 0.089 0.000 2.360 250 D HA -0.205 4.435 4.640 0.000 0.000 0.192 250 D C 0.917 177.253 176.300 0.060 0.000 1.025 250 D CA 1.755 55.801 54.000 0.077 0.000 0.903 250 D CB -0.516 40.321 40.800 0.060 0.000 0.900 250 D HN 0.375 nan 8.370 nan 0.000 0.452 251 G N -1.197 107.633 108.800 0.050 0.000 2.805 251 G HA2 0.440 4.400 3.960 0.000 0.000 0.283 251 G HA3 0.440 4.400 3.960 0.000 0.000 0.283 251 G C -1.116 173.805 174.900 0.035 0.000 1.508 251 G CA -0.377 44.746 45.100 0.039 0.000 1.042 251 G HN 0.139 nan 8.290 nan 0.000 0.543 252 S N 0.168 115.891 115.700 0.039 0.000 2.240 252 S HA 0.386 4.856 4.470 0.000 0.000 0.281 252 S C 0.969 175.592 174.600 0.037 0.000 0.842 252 S CA 0.115 58.333 58.200 0.031 0.000 0.942 252 S CB 0.421 63.637 63.200 0.026 0.000 1.241 252 S HN 1.337 nan 8.310 nan 0.000 0.407 253 A N 3.540 126.378 122.820 0.030 0.000 1.908 253 A HA -0.137 4.183 4.320 0.000 0.000 0.218 253 A C 1.815 179.419 177.584 0.033 0.000 1.181 253 A CA 1.609 53.666 52.037 0.032 0.000 0.627 253 A CB -0.404 18.609 19.000 0.023 0.000 0.818 253 A HN 0.748 nan 8.150 nan 0.000 0.445 254 K N -0.544 119.870 120.400 0.024 0.000 2.280 254 K HA -0.074 4.246 4.320 0.000 0.000 0.202 254 K C 1.850 178.463 176.600 0.022 0.000 1.047 254 K CA 0.699 56.997 56.287 0.019 0.000 0.942 254 K CB -0.472 32.034 32.500 0.010 0.000 0.739 254 K HN 0.483 nan 8.250 nan 0.000 0.457 255 G N 1.394 110.213 108.800 0.031 0.000 2.549 255 G HA2 -0.252 3.708 3.960 0.000 0.000 0.222 255 G HA3 -0.252 3.708 3.960 0.000 0.000 0.222 255 G C 1.388 176.314 174.900 0.044 0.000 1.100 255 G CA 0.957 46.077 45.100 0.033 0.000 0.739 255 G HN 0.444 nan 8.290 nan 0.000 0.577 256 G N 0.409 109.250 108.800 0.068 0.000 2.448 256 G HA2 0.141 4.101 3.960 0.000 0.000 0.218 256 G HA3 0.141 4.101 3.960 0.000 0.000 0.218 256 G C 1.599 176.518 174.900 0.032 0.000 1.135 256 G CA 1.034 46.187 45.100 0.087 0.000 0.784 256 G HN 0.511 nan 8.290 nan 0.000 0.543 257 G N 0.496 109.305 108.800 0.016 0.000 2.572 257 G HA2 0.231 4.191 3.960 0.000 0.000 0.216 257 G HA3 0.231 4.191 3.960 0.000 0.000 0.216 257 G C 1.729 176.615 174.900 -0.024 0.000 1.133 257 G CA 1.266 46.365 45.100 -0.001 0.000 0.791 257 G HN 0.549 nan 8.290 nan 0.000 0.538 258 A N 0.741 123.537 122.820 -0.040 0.000 1.843 258 A HA 0.265 4.585 4.320 0.000 0.000 0.213 258 A C 2.086 179.602 177.584 -0.114 0.000 1.202 258 A CA 0.527 52.519 52.037 -0.075 0.000 0.607 258 A CB -0.405 18.544 19.000 -0.086 0.000 0.847 258 A HN 0.263 nan 8.150 nan 0.000 0.445 259 L N 1.191 122.321 121.223 -0.154 0.000 2.700 259 L HA -0.082 4.258 4.340 0.000 0.000 0.240 259 L C 2.408 179.217 176.870 -0.101 0.000 1.162 259 L CA 0.753 55.466 54.840 -0.212 0.000 0.874 259 L CB -0.209 41.632 42.059 -0.363 0.000 1.001 259 L HN 0.675 nan 8.230 nan 0.000 0.447 260 S N -0.663 115.003 115.700 -0.056 0.000 2.541 260 S HA 0.126 4.596 4.470 0.000 0.000 0.219 260 S C 1.381 175.967 174.600 -0.023 0.000 1.025 260 S CA 0.240 58.427 58.200 -0.021 0.000 0.917 260 S CB -0.246 62.951 63.200 -0.005 0.000 0.859 260 S HN 0.155 nan 8.310 nan 0.000 0.584 261 A N 1.291 124.095 122.820 -0.027 0.000 2.898 261 A HA 0.561 4.881 4.320 0.000 0.000 0.288 261 A C 0.535 178.102 177.584 -0.028 0.000 1.771 261 A CA 0.008 52.031 52.037 -0.022 0.000 1.383 261 A CB -0.855 18.134 19.000 -0.020 0.000 1.028 261 A HN 0.651 nan 8.150 nan 0.000 0.595 262 V N 0.590 120.491 119.914 -0.021 0.000 3.264 262 V HA -0.027 4.093 4.120 0.000 0.000 0.212 262 V C 2.331 178.424 176.094 -0.001 0.000 1.617 262 V CA 0.696 62.986 62.300 -0.017 0.000 1.064 262 V CB -1.059 30.741 31.823 -0.039 0.000 1.059 262 V HN 0.736 nan 8.190 nan 0.000 0.482 263 A N 1.426 124.248 122.820 0.004 0.000 1.903 263 A HA -0.281 4.039 4.320 0.000 0.000 0.219 263 A C 1.899 179.488 177.584 0.010 0.000 1.191 263 A CA 2.468 54.513 52.037 0.013 0.000 0.638 263 A CB -0.491 18.517 19.000 0.012 0.000 0.823 263 A HN 0.808 nan 8.150 nan 0.000 0.451 264 E N -0.225 119.978 120.200 0.004 0.000 2.204 264 E HA -0.174 4.176 4.350 0.000 0.000 0.195 264 E C 1.467 178.066 176.600 -0.000 0.000 0.990 264 E CA 1.558 57.960 56.400 0.002 0.000 0.821 264 E CB -0.916 28.784 29.700 -0.000 0.000 0.750 264 E HN 0.705 nan 8.360 nan 0.000 0.477 265 T N -0.932 113.622 114.554 -0.001 0.000 3.235 265 T HA 0.104 4.454 4.350 0.000 0.000 0.251 265 T C 0.827 175.526 174.700 -0.002 0.000 1.060 265 T CA -0.469 61.627 62.100 -0.006 0.000 0.949 265 T CB 0.116 68.981 68.868 -0.005 0.000 1.020 265 T HN -0.092 nan 8.240 nan 0.000 0.564 266 K N 1.591 121.995 120.400 0.007 0.000 3.491 266 K HA -0.184 4.136 4.320 0.000 0.000 0.271 266 K C -0.102 176.510 176.600 0.019 0.000 0.852 266 K CA 0.645 56.942 56.287 0.016 0.000 0.651 266 K CB -1.841 30.667 32.500 0.013 0.000 1.568 266 K HN 0.811 nan 8.250 nan 0.000 0.452 267 A N 2.784 125.619 122.820 0.025 0.000 2.294 267 A HA 0.354 4.674 4.320 0.000 0.000 0.316 267 A C -1.872 175.742 177.584 0.050 0.000 1.359 267 A CA -1.294 50.767 52.037 0.040 0.000 0.956 267 A CB 0.464 19.487 19.000 0.039 0.000 1.155 267 A HN 0.159 nan 8.150 nan 0.000 0.544 268 P HA 0.037 nan 4.420 nan 0.000 0.245 268 P C -0.052 177.299 177.300 0.084 0.000 1.670 268 P CA 0.308 63.460 63.100 0.087 0.000 1.146 268 P CB -0.493 31.260 31.700 0.088 0.000 1.954 269 I N 2.521 123.115 120.570 0.039 0.000 2.919 269 I HA -0.157 4.013 4.170 0.000 0.000 0.303 269 I C 1.715 177.872 176.117 0.066 0.000 1.221 269 I CA 0.780 62.046 61.300 -0.057 0.000 1.444 269 I CB 0.446 38.251 38.000 -0.324 0.000 1.331 269 I HN 0.174 nan 8.210 nan 0.000 0.572 270 K N 5.094 125.559 120.400 0.108 0.000 2.380 270 K HA 0.274 4.594 4.320 0.000 0.000 0.200 270 K C -0.286 176.539 176.600 0.375 0.000 1.201 270 K CA 0.580 57.048 56.287 0.303 0.000 0.916 270 K CB 0.472 33.200 32.500 0.381 0.000 1.187 270 K HN 0.268 nan 8.250 nan 0.000 0.498 271 F N 1.220 121.123 119.950 -0.078 0.000 2.593 271 F HA 0.512 5.039 4.527 0.000 0.000 0.320 271 F C -0.060 175.671 175.800 -0.114 0.000 1.060 271 F CA -1.888 56.065 58.000 -0.078 0.000 0.940 271 F CB 1.465 40.375 39.000 -0.150 0.000 1.268 271 F HN -0.147 nan 8.300 nan 0.000 0.475 272 I N -0.138 120.494 120.570 0.102 0.000 2.499 272 I HA 0.802 4.972 4.170 0.000 0.000 0.288 272 I C -0.116 176.044 176.117 0.072 0.000 1.048 272 I CA -0.845 60.473 61.300 0.031 0.000 1.062 272 I CB 1.654 39.666 38.000 0.021 0.000 1.238 272 I HN 0.622 nan 8.210 nan 0.000 0.426 273 G N 5.132 113.958 108.800 0.044 0.000 2.406 273 G HA2 0.498 4.458 3.960 0.000 0.000 0.251 273 G HA3 0.498 4.458 3.960 0.000 0.000 0.251 273 G C 0.064 175.002 174.900 0.062 0.000 1.271 273 G CA -0.295 44.837 45.100 0.053 0.000 0.859 273 G HN 0.838 nan 8.290 nan 0.000 0.540 274 I N 1.144 121.756 120.570 0.070 0.000 4.199 274 I HA 0.192 4.362 4.170 0.000 0.000 0.280 274 I C 1.754 177.907 176.117 0.061 0.000 1.122 274 I CA 0.211 61.554 61.300 0.072 0.000 1.318 274 I CB 0.035 38.088 38.000 0.088 0.000 1.737 274 I HN 0.615 nan 8.210 nan 0.000 0.428 275 G N 0.616 109.455 108.800 0.064 0.000 2.829 275 G HA2 0.300 4.260 3.960 0.000 0.000 0.173 275 G HA3 0.300 4.260 3.960 0.000 0.000 0.173 275 G C 0.068 174.999 174.900 0.052 0.000 1.476 275 G CA 0.289 45.422 45.100 0.056 0.000 1.072 275 G HN 0.231 nan 8.290 nan 0.000 0.577 276 E N -1.445 118.786 120.200 0.051 0.000 2.702 276 E HA 0.281 4.631 4.350 0.000 0.000 0.225 276 E C 0.955 177.587 176.600 0.053 0.000 0.942 276 E CA 0.413 56.841 56.400 0.047 0.000 1.210 276 E CB 1.282 31.006 29.700 0.039 0.000 1.143 276 E HN 0.474 nan 8.360 nan 0.000 0.544 277 G N -0.020 108.817 108.800 0.062 0.000 2.710 277 G HA2 0.378 4.338 3.960 0.000 0.000 0.198 277 G HA3 0.378 4.338 3.960 0.000 0.000 0.198 277 G C 0.272 175.226 174.900 0.090 0.000 1.797 277 G CA 0.157 45.298 45.100 0.068 0.000 0.759 277 G HN 0.072 nan 8.290 nan 0.000 0.808 278 I N -0.716 119.911 120.570 0.095 0.000 5.144 278 I HA 0.292 4.462 4.170 0.000 0.000 0.368 278 I C 0.402 176.583 176.117 0.106 0.000 1.191 278 I CA 0.162 61.539 61.300 0.128 0.000 1.502 278 I CB 0.779 38.860 38.000 0.135 0.000 1.842 278 I HN 0.154 nan 8.210 nan 0.000 0.617 279 D N 1.319 121.764 120.400 0.076 0.000 2.348 279 D HA -0.029 4.611 4.640 0.000 0.000 0.216 279 D C 0.214 176.551 176.300 0.061 0.000 0.970 279 D CA 1.067 55.102 54.000 0.059 0.000 0.889 279 D CB 0.272 41.099 40.800 0.046 0.000 0.912 279 D HN 0.503 nan 8.370 nan 0.000 0.524 280 D N 0.057 120.501 120.400 0.073 0.000 2.525 280 D HA 0.035 4.675 4.640 0.000 0.000 0.231 280 D C 0.242 176.596 176.300 0.089 0.000 1.216 280 D CA -0.237 53.806 54.000 0.072 0.000 0.813 280 D CB 0.977 41.814 40.800 0.061 0.000 1.108 280 D HN 0.055 nan 8.370 nan 0.000 0.524 281 L N 2.120 123.411 121.223 0.113 0.000 2.321 281 L HA 0.422 4.762 4.340 0.000 0.000 0.272 281 L C -0.290 176.677 176.870 0.160 0.000 1.050 281 L CA -0.587 54.335 54.840 0.138 0.000 0.893 281 L CB 0.405 42.562 42.059 0.163 0.000 1.272 281 L HN -0.256 nan 8.230 nan 0.000 0.435 282 E N 4.553 124.819 120.200 0.111 0.000 2.254 282 E HA 0.524 4.874 4.350 0.000 0.000 0.261 282 E C -2.036 174.552 176.600 -0.020 0.000 1.051 282 E CA -1.511 54.939 56.400 0.084 0.000 0.902 282 E CB 0.367 30.110 29.700 0.072 0.000 1.168 282 E HN 0.418 nan 8.360 nan 0.000 0.423 283 P HA 0.032 nan 4.420 nan 0.000 0.273 283 P C -0.949 176.327 177.300 -0.042 0.000 1.372 283 P CA 0.228 63.120 63.100 -0.346 0.000 0.736 283 P CB 0.250 31.819 31.700 -0.219 0.000 1.539 284 F N -1.385 118.469 119.950 -0.160 0.000 2.652 284 F HA 0.391 4.918 4.527 0.000 0.000 0.320 284 F C -2.337 173.446 175.800 -0.029 0.000 1.115 284 F CA -0.708 57.252 58.000 -0.066 0.000 1.053 284 F CB 1.355 40.311 39.000 -0.074 0.000 1.297 284 F HN 0.004 nan 8.300 nan 0.000 0.471 285 D N 7.370 127.280 120.400 -0.816 0.000 2.855 285 D HA 0.295 4.935 4.640 0.000 0.000 0.241 285 D C -2.374 173.465 176.300 -0.768 0.000 1.277 285 D CA -1.330 52.225 54.000 -0.742 0.000 0.918 285 D CB 2.768 43.403 40.800 -0.275 0.000 1.462 285 D HN 0.201 nan 8.370 nan 0.000 0.559 286 P HA -0.075 nan 4.420 nan 0.000 0.228 286 P C 0.954 178.140 177.300 -0.191 0.000 1.151 286 P CA 0.817 63.706 63.100 -0.352 0.000 0.770 286 P CB 0.495 32.059 31.700 -0.226 0.000 0.786 287 K N -1.150 119.152 120.400 -0.163 0.000 2.367 287 K HA 0.157 4.477 4.320 0.000 0.000 0.194 287 K C 1.464 178.113 176.600 0.081 0.000 1.027 287 K CA 0.410 56.692 56.287 -0.008 0.000 1.075 287 K CB 0.401 32.932 32.500 0.052 0.000 0.845 287 K HN 0.212 nan 8.250 nan 0.000 0.529 288 K N -0.210 120.193 120.400 0.006 0.000 2.218 288 K HA 0.107 4.427 4.320 0.000 0.000 0.214 288 K C 1.770 178.427 176.600 0.094 0.000 1.033 288 K CA 0.159 56.472 56.287 0.044 0.000 0.949 288 K CB -0.263 32.242 32.500 0.008 0.000 0.993 288 K HN -0.091 nan 8.250 nan 0.000 0.464 289 F N 2.424 122.356 119.950 -0.029 0.000 2.101 289 F HA -0.335 4.192 4.527 0.000 0.000 0.298 289 F C 1.816 177.644 175.800 0.046 0.000 1.076 289 F CA 1.500 59.526 58.000 0.044 0.000 1.248 289 F CB -0.055 39.018 39.000 0.121 0.000 0.999 289 F HN 0.029 nan 8.300 nan 0.000 0.488 290 I N 0.202 120.798 120.570 0.043 0.000 2.400 290 I HA -0.173 3.997 4.170 0.000 0.000 0.248 290 I C 2.675 178.802 176.117 0.018 0.000 1.109 290 I CA 1.583 62.862 61.300 -0.034 0.000 1.425 290 I CB -1.376 36.654 38.000 0.050 0.000 1.094 290 I HN 0.341 nan 8.210 nan 0.000 0.425 291 S N 0.860 116.625 115.700 0.110 0.000 2.440 291 S HA -0.171 4.299 4.470 0.000 0.000 0.238 291 S C 1.618 176.218 174.600 -0.000 0.000 1.010 291 S CA 0.732 58.986 58.200 0.090 0.000 0.972 291 S CB -0.523 62.733 63.200 0.094 0.000 0.774 291 S HN 0.272 nan 8.310 nan 0.000 0.501 292 R N 0.676 121.147 120.500 -0.048 0.000 3.732 292 R HA 0.548 4.888 4.340 0.000 0.000 0.258 292 R C 0.226 176.447 176.300 -0.131 0.000 1.661 292 R CA 0.120 56.171 56.100 -0.082 0.000 1.424 292 R CB -0.396 29.849 30.300 -0.092 0.000 1.308 292 R HN 0.475 nan 8.270 nan 0.000 0.634 293 L N -1.623 119.545 121.223 -0.092 0.000 4.623 293 L HA 0.099 4.439 4.340 0.000 0.000 0.468 293 L C 0.064 176.912 176.870 -0.037 0.000 0.911 293 L CA 0.117 54.904 54.840 -0.090 0.000 1.860 293 L CB 0.427 42.400 42.059 -0.144 0.000 2.029 293 L HN 0.154 nan 8.230 nan 0.000 0.620 294 L N -3.078 118.137 121.223 -0.012 0.000 3.766 294 L HA 0.770 5.110 4.340 0.000 0.000 0.370 294 L C 0.287 177.141 176.870 -0.027 0.000 1.320 294 L CA -0.063 54.777 54.840 -0.001 0.000 1.098 294 L CB 0.456 42.537 42.059 0.037 0.000 1.405 294 L HN 0.027 nan 8.230 nan 0.000 0.608 295 G N 1.374 110.150 108.800 -0.040 0.000 2.785 295 G HA2 -0.028 3.932 3.960 0.000 0.000 0.685 295 G HA3 -0.028 3.932 3.960 0.000 0.000 0.685 295 G C -0.408 174.397 174.900 -0.160 0.000 1.480 295 G CA 0.212 45.265 45.100 -0.079 0.000 0.915 295 G HN 0.567 nan 8.290 nan 0.000 0.576 296 M N 0.173 119.664 119.600 -0.182 0.000 2.318 296 M HA 0.896 5.376 4.480 0.000 0.000 0.214 296 M C 1.399 177.499 176.300 -0.335 0.000 0.737 296 M CA -0.066 55.054 55.300 -0.300 0.000 1.877 296 M CB -0.604 31.904 32.600 -0.155 0.000 1.115 296 M HN 2.814 nan 8.290 nan 0.000 0.908 297 G N 1.797 110.458 108.800 -0.231 0.000 2.894 297 G HA2 0.203 4.163 3.960 0.000 0.000 0.263 297 G HA3 0.203 4.163 3.960 0.000 0.000 0.263 297 G C -1.324 173.477 174.900 -0.165 0.000 1.013 297 G CA -0.147 44.852 45.100 -0.169 0.000 1.226 297 G HN 1.045 nan 8.290 nan 0.000 0.563 298 D N 0.198 120.540 120.400 -0.097 0.000 2.643 298 D HA 0.720 5.360 4.640 0.000 0.000 0.283 298 D C 0.428 176.723 176.300 -0.008 0.000 1.242 298 D CA -0.403 53.575 54.000 -0.036 0.000 0.863 298 D CB 1.723 42.530 40.800 0.012 0.000 1.382 298 D HN 0.971 nan 8.370 nan 0.000 0.444 299 L N -3.101 118.129 121.223 0.012 0.000 2.161 299 L HA 0.761 5.101 4.340 0.000 0.000 0.248 299 L C -0.171 176.710 176.870 0.019 0.000 1.088 299 L CA -1.034 53.813 54.840 0.012 0.000 0.987 299 L CB 1.304 43.368 42.059 0.009 0.000 1.563 299 L HN 0.243 nan 8.230 nan 0.000 0.472 300 E N -0.913 119.296 120.200 0.015 0.000 2.285 300 E HA 0.663 5.013 4.350 0.000 0.000 0.254 300 E C -0.827 175.782 176.600 0.015 0.000 1.011 300 E CA -0.439 55.970 56.400 0.016 0.000 0.873 300 E CB 2.055 31.762 29.700 0.012 0.000 1.229 300 E HN 0.757 nan 8.360 nan 0.000 0.422 301 S N -0.665 115.044 115.700 0.014 0.000 5.707 301 S HA 0.124 4.594 4.470 0.000 0.000 0.128 301 S C 0.934 175.541 174.600 0.011 0.000 1.212 301 S CA -0.492 57.716 58.200 0.014 0.000 1.212 301 S CB -0.383 62.827 63.200 0.016 0.000 2.049 301 S HN 0.252 nan 8.310 nan 0.000 0.680 302 L N 1.286 122.516 121.223 0.011 0.000 1.925 302 L HA 0.339 4.679 4.340 0.000 0.000 0.214 302 L C 0.581 177.456 176.870 0.008 0.000 1.091 302 L CA 1.721 56.567 54.840 0.009 0.000 0.768 302 L CB -0.798 41.267 42.059 0.009 0.000 0.887 302 L HN 0.325 nan 8.230 nan 0.000 0.433 303 L N 0.053 121.281 121.223 0.008 0.000 2.341 303 L HA 0.140 4.480 4.340 0.000 0.000 0.278 303 L C 0.694 177.570 176.870 0.009 0.000 1.005 303 L CA -0.553 54.292 54.840 0.008 0.000 0.818 303 L CB 1.808 43.871 42.059 0.006 0.000 1.259 303 L HN 0.284 nan 8.230 nan 0.000 0.418 304 E N 2.229 122.435 120.200 0.009 0.000 2.502 304 E HA -0.090 4.260 4.350 0.000 0.000 0.194 304 E C 1.239 177.846 176.600 0.011 0.000 1.062 304 E CA 0.225 56.631 56.400 0.010 0.000 0.867 304 E CB -0.137 29.569 29.700 0.009 0.000 0.888 304 E HN 0.453 nan 8.360 nan 0.000 0.510 305 K N 0.759 121.165 120.400 0.011 0.000 2.101 305 K HA -0.310 4.010 4.320 0.000 0.000 0.232 305 K C 1.509 178.118 176.600 0.015 0.000 0.906 305 K CA 2.496 58.790 56.287 0.012 0.000 1.044 305 K CB -0.411 32.096 32.500 0.011 0.000 0.641 305 K HN 0.258 nan 8.250 nan 0.000 0.636 306 A N -0.580 122.250 122.820 0.016 0.000 2.050 306 A HA 0.205 4.525 4.320 0.000 0.000 0.214 306 A C 0.377 177.972 177.584 0.018 0.000 1.577 306 A CA 0.159 52.207 52.037 0.019 0.000 0.752 306 A CB 0.283 19.297 19.000 0.023 0.000 1.220 306 A HN 0.473 nan 8.150 nan 0.000 0.543 307 E N -0.235 119.976 120.200 0.018 0.000 2.433 307 E HA 0.370 4.720 4.350 0.000 0.000 0.278 307 E C -1.767 174.843 176.600 0.016 0.000 0.976 307 E CA -0.778 55.631 56.400 0.017 0.000 0.793 307 E CB 1.619 31.329 29.700 0.017 0.000 1.311 307 E HN 0.256 nan 8.360 nan 0.000 0.460 308 D N 0.655 121.065 120.400 0.016 0.000 2.461 308 D HA -0.115 4.525 4.640 0.000 0.000 0.231 308 D C 1.097 177.407 176.300 0.016 0.000 1.208 308 D CA 0.443 54.453 54.000 0.017 0.000 0.879 308 D CB 0.575 41.387 40.800 0.021 0.000 1.220 308 D HN 0.236 nan 8.370 nan 0.000 0.480 309 M N 2.387 121.997 119.600 0.016 0.000 2.793 309 M HA -0.005 4.475 4.480 0.000 0.000 0.215 309 M C 0.237 176.546 176.300 0.016 0.000 1.087 309 M CA 0.448 55.757 55.300 0.014 0.000 1.033 309 M CB -0.586 32.022 32.600 0.014 0.000 1.760 309 M HN 0.211 nan 8.290 nan 0.000 0.514 310 V N -2.484 117.441 119.914 0.017 0.000 3.509 310 V HA 0.089 4.209 4.120 0.000 0.000 0.286 310 V C 0.795 176.899 176.094 0.015 0.000 1.618 310 V CA 0.014 62.324 62.300 0.017 0.000 1.088 310 V CB 0.941 32.775 31.823 0.019 0.000 0.909 310 V HN 0.265 nan 8.190 nan 0.000 0.429 311 D N 0.272 120.682 120.400 0.016 0.000 2.970 311 D HA 0.097 4.737 4.640 0.000 0.000 0.236 311 D C 1.576 177.887 176.300 0.019 0.000 1.415 311 D CA 0.085 54.094 54.000 0.015 0.000 1.279 311 D CB 0.675 41.483 40.800 0.014 0.000 0.932 311 D HN 0.061 nan 8.370 nan 0.000 0.216 312 E N 1.281 121.493 120.200 0.021 0.000 2.147 312 E HA -0.245 4.105 4.350 0.000 0.000 0.199 312 E C 1.678 178.292 176.600 0.023 0.000 1.005 312 E CA 1.038 57.453 56.400 0.025 0.000 0.810 312 E CB -0.111 29.603 29.700 0.024 0.000 0.736 312 E HN 0.111 nan 8.360 nan 0.000 0.460 313 K N 1.075 121.486 120.400 0.018 0.000 1.974 313 K HA -0.201 4.119 4.320 0.000 0.000 0.229 313 K C 2.097 178.709 176.600 0.019 0.000 1.038 313 K CA 3.075 59.371 56.287 0.015 0.000 1.034 313 K CB -1.252 31.256 32.500 0.014 0.000 0.742 313 K HN 0.159 nan 8.250 nan 0.000 0.446 314 T N -0.706 113.860 114.554 0.020 0.000 2.802 314 T HA -0.177 4.173 4.350 0.000 0.000 0.269 314 T C 0.908 175.625 174.700 0.029 0.000 1.062 314 T CA 1.687 63.801 62.100 0.023 0.000 1.133 314 T CB -0.654 68.226 68.868 0.020 0.000 0.852 314 T HN 0.498 nan 8.240 nan 0.000 0.485 315 E N 1.231 121.449 120.200 0.030 0.000 2.651 315 E HA 0.052 4.402 4.350 0.000 0.000 0.236 315 E C 1.032 177.662 176.600 0.049 0.000 1.422 315 E CA -0.020 56.402 56.400 0.037 0.000 1.534 315 E CB 0.005 29.726 29.700 0.035 0.000 1.381 315 E HN 0.526 nan 8.360 nan 0.000 0.435 316 E N -1.454 118.778 120.200 0.053 0.000 2.629 316 E HA -0.005 4.345 4.350 0.000 0.000 0.196 316 E C 1.373 178.020 176.600 0.077 0.000 0.977 316 E CA 0.160 56.607 56.400 0.078 0.000 1.663 316 E CB -0.104 29.635 29.700 0.064 0.000 2.258 316 E HN 0.091 nan 8.360 nan 0.000 1.079 317 S N 1.145 116.877 115.700 0.053 0.000 2.362 317 S HA 0.075 4.545 4.470 0.000 0.000 0.221 317 S C 1.986 176.613 174.600 0.045 0.000 1.032 317 S CA 0.678 58.907 58.200 0.049 0.000 0.973 317 S CB 0.020 63.242 63.200 0.036 0.000 0.849 317 S HN 0.288 nan 8.310 nan 0.000 0.465 318 I N 1.467 122.060 120.570 0.038 0.000 2.315 318 I HA -0.174 3.996 4.170 0.000 0.000 0.248 318 I C 2.071 178.208 176.117 0.034 0.000 1.117 318 I CA 2.150 63.469 61.300 0.031 0.000 1.404 318 I CB -0.390 37.627 38.000 0.027 0.000 1.071 318 I HN 0.438 nan 8.210 nan 0.000 0.419 319 D N 1.750 122.177 120.400 0.044 0.000 2.149 319 D HA -0.210 4.430 4.640 0.000 0.000 0.198 319 D C 1.534 177.863 176.300 0.049 0.000 0.990 319 D CA 1.300 55.329 54.000 0.048 0.000 0.839 319 D CB -0.167 40.675 40.800 0.070 0.000 0.948 319 D HN 0.319 nan 8.370 nan 0.000 0.460 320 A N 0.419 123.279 122.820 0.065 0.000 2.900 320 A HA 0.137 4.457 4.320 0.000 0.000 0.246 320 A C 1.387 178.995 177.584 0.039 0.000 1.725 320 A CA -0.204 51.873 52.037 0.067 0.000 1.400 320 A CB -1.024 18.031 19.000 0.090 0.000 0.973 320 A HN 0.351 nan 8.150 nan 0.000 0.635 321 I N -1.174 119.410 120.570 0.024 0.000 2.623 321 I HA -0.163 4.007 4.170 0.000 0.000 0.261 321 I C 1.211 177.332 176.117 0.007 0.000 1.204 321 I CA 1.551 62.858 61.300 0.011 0.000 1.444 321 I CB -0.838 37.162 38.000 -0.000 0.000 1.094 321 I HN 0.597 nan 8.210 nan 0.000 0.451 322 M N -1.741 117.865 119.600 0.010 0.000 2.925 322 M HA 0.266 4.746 4.480 0.000 0.000 0.502 322 M C 0.861 177.169 176.300 0.012 0.000 2.078 322 M CA -0.400 54.902 55.300 0.004 0.000 0.701 322 M CB 0.190 32.785 32.600 -0.008 0.000 3.681 322 M HN -0.336 nan 8.290 nan 0.000 0.489 323 R N 0.530 121.030 120.500 0.001 0.000 1.214 323 R HA 0.401 4.741 4.340 0.000 0.000 0.080 323 R C -0.060 176.249 176.300 0.016 0.000 0.469 323 R CA 1.851 57.953 56.100 0.003 0.000 2.004 323 R CB -1.235 29.055 30.300 -0.017 0.000 0.475 323 R HN 0.991 nan 8.270 nan 0.000 0.771 324 G N 1.541 110.331 108.800 -0.016 0.000 2.354 324 G HA2 -0.245 3.715 3.960 0.000 0.000 0.278 324 G HA3 -0.245 3.715 3.960 0.000 0.000 0.278 324 G C -0.705 174.207 174.900 0.021 0.000 0.953 324 G CA 0.110 45.177 45.100 -0.056 0.000 1.346 324 G HN 0.062 nan 8.290 nan 0.000 0.467 325 K N 0.625 121.069 120.400 0.074 0.000 2.164 325 K HA 0.818 5.138 4.320 0.000 0.000 0.258 325 K C -0.013 176.923 176.600 0.560 0.000 0.951 325 K CA -0.539 55.928 56.287 0.299 0.000 0.844 325 K CB 1.919 34.500 32.500 0.135 0.000 1.099 325 K HN 0.683 nan 8.250 nan 0.000 0.435 326 F N -2.622 117.523 119.950 0.324 0.000 2.744 326 F HA 0.170 4.697 4.527 0.000 0.000 0.311 326 F C 0.841 176.738 175.800 0.162 0.000 1.144 326 F CA -1.431 56.762 58.000 0.321 0.000 0.938 326 F CB -0.365 38.686 39.000 0.086 0.000 1.292 326 F HN 0.406 nan 8.300 nan 0.000 0.444 327 T N -0.574 113.758 114.554 -0.371 0.000 3.026 327 T HA -0.129 4.221 4.350 0.000 0.000 0.271 327 T C 1.643 176.109 174.700 -0.390 0.000 1.149 327 T CA 1.560 63.471 62.100 -0.316 0.000 1.088 327 T CB -0.344 68.292 68.868 -0.386 0.000 0.857 327 T HN 0.625 nan 8.240 nan 0.000 0.551 328 L N 0.009 120.715 121.223 -0.863 0.000 2.376 328 L HA 0.074 4.414 4.340 0.000 0.000 0.219 328 L C 2.219 178.672 176.870 -0.694 0.000 1.133 328 L CA 0.858 55.109 54.840 -0.982 0.000 0.816 328 L CB -0.194 40.933 42.059 -1.553 0.000 0.933 328 L HN 0.212 nan 8.230 nan 0.000 0.449 329 N N -1.465 116.912 118.700 -0.539 0.000 2.482 329 N HA -0.094 4.646 4.740 0.000 0.000 0.179 329 N C 1.692 177.205 175.510 0.005 0.000 1.039 329 N CA 0.195 53.187 53.050 -0.097 0.000 0.884 329 N CB 0.208 38.811 38.487 0.193 0.000 1.113 329 N HN 0.037 nan 8.380 nan 0.000 0.440 330 E N 0.333 120.561 120.200 0.047 0.000 2.153 330 E HA -0.114 4.236 4.350 0.000 0.000 0.194 330 E C 0.241 176.895 176.600 0.091 0.000 0.988 330 E CA 0.530 57.011 56.400 0.134 0.000 0.811 330 E CB -0.019 29.834 29.700 0.254 0.000 0.746 330 E HN 0.147 nan 8.360 nan 0.000 0.466 331 L N 0.842 122.067 121.223 0.003 0.000 2.955 331 L HA 0.157 4.497 4.340 0.000 0.000 0.238 331 L C 0.773 177.637 176.870 -0.010 0.000 1.359 331 L CA 0.435 55.273 54.840 -0.003 0.000 1.214 331 L CB -0.189 41.839 42.059 -0.051 0.000 1.600 331 L HN 0.131 nan 8.230 nan 0.000 0.442 332 M N -2.591 117.021 119.600 0.019 0.000 1.594 332 M HA -0.024 4.456 4.480 0.000 0.000 0.171 332 M C 1.241 177.564 176.300 0.038 0.000 1.351 332 M CA 0.877 56.187 55.300 0.017 0.000 0.771 332 M CB 0.294 32.897 32.600 0.005 0.000 1.612 332 M HN 0.047 nan 8.290 nan 0.000 0.613 333 T N 1.579 116.166 114.554 0.055 0.000 2.849 333 T HA -0.198 4.152 4.350 0.000 0.000 0.270 333 T C 1.385 176.122 174.700 0.062 0.000 1.066 333 T CA 1.811 63.947 62.100 0.059 0.000 1.130 333 T CB -0.637 68.275 68.868 0.072 0.000 0.864 333 T HN 0.737 nan 8.240 nan 0.000 0.481 334 Q N 0.435 120.281 119.800 0.076 0.000 2.365 334 Q HA 0.309 4.649 4.340 0.000 0.000 0.203 334 Q C 1.611 177.635 176.000 0.039 0.000 0.929 334 Q CA 0.237 56.081 55.803 0.068 0.000 0.948 334 Q CB -0.215 28.588 28.738 0.108 0.000 1.043 334 Q HN 0.427 nan 8.270 nan 0.000 0.505 335 L N 0.394 121.637 121.223 0.033 0.000 2.769 335 L HA 0.293 4.633 4.340 0.000 0.000 0.240 335 L C 0.301 177.182 176.870 0.019 0.000 1.163 335 L CA 0.140 54.993 54.840 0.021 0.000 0.962 335 L CB 0.736 42.805 42.059 0.017 0.000 1.258 335 L HN 0.196 nan 8.230 nan 0.000 0.513 336 E N -0.495 119.718 120.200 0.022 0.000 2.989 336 E HA 0.318 4.668 4.350 0.000 0.000 0.207 336 E C 0.407 177.016 176.600 0.016 0.000 0.989 336 E CA 0.366 56.778 56.400 0.019 0.000 1.186 336 E CB 0.721 30.435 29.700 0.024 0.000 1.141 336 E HN 0.284 nan 8.360 nan 0.000 0.454 337 A N -0.240 122.586 122.820 0.010 0.000 2.334 337 A HA 0.201 4.521 4.320 0.000 0.000 0.184 337 A C 1.317 178.898 177.584 -0.005 0.000 1.594 337 A CA 0.045 52.083 52.037 0.002 0.000 1.162 337 A CB -0.047 18.951 19.000 -0.002 0.000 1.426 337 A HN 0.335 nan 8.150 nan 0.000 0.494 338 I N 0.324 120.891 120.570 -0.004 0.000 2.731 338 I HA 0.166 4.336 4.170 0.000 0.000 0.260 338 I C 0.709 176.825 176.117 -0.001 0.000 1.138 338 I CA 1.137 62.433 61.300 -0.007 0.000 1.461 338 I CB 0.171 38.166 38.000 -0.009 0.000 1.128 338 I HN 0.400 nan 8.210 nan 0.000 0.438 366 T N 1.378 115.841 114.554 -0.151 0.000 2.919 366 T HA 0.217 4.567 4.350 0.000 0.000 0.302 366 T C 1.312 175.940 174.700 -0.120 0.000 1.031 366 T CA 0.445 62.478 62.100 -0.113 0.000 1.127 366 T CB 0.915 69.726 68.868 -0.095 0.000 0.952 366 T HN 0.731 nan 8.240 nan 0.000 0.540 367 E N 3.692 123.844 120.200 -0.081 0.000 2.170 367 E HA -0.331 4.019 4.350 0.000 0.000 0.229 367 E C 2.154 178.704 176.600 -0.083 0.000 1.074 367 E CA 2.048 58.407 56.400 -0.069 0.000 0.930 367 E CB -0.774 28.899 29.700 -0.045 0.000 0.806 367 E HN 0.630 nan 8.360 nan 0.000 0.478 368 A N 0.757 123.530 122.820 -0.078 0.000 1.933 368 A HA -0.211 4.109 4.320 0.000 0.000 0.218 368 A C 2.196 179.711 177.584 -0.115 0.000 1.175 368 A CA 1.922 53.915 52.037 -0.073 0.000 0.628 368 A CB -0.576 18.391 19.000 -0.054 0.000 0.814 368 A HN 0.272 nan 8.150 nan 0.000 0.444 369 K N -0.596 119.689 120.400 -0.192 0.000 1.984 369 K HA -0.089 4.231 4.320 0.000 0.000 0.209 369 K C 1.721 178.066 176.600 -0.425 0.000 1.046 369 K CA 1.474 57.548 56.287 -0.355 0.000 0.934 369 K CB -0.364 31.828 32.500 -0.514 0.000 0.717 369 K HN 0.356 nan 8.250 nan 0.000 0.438 370 I N 1.847 122.205 120.570 -0.352 0.000 2.143 370 I HA -0.397 3.773 4.170 0.000 0.000 0.245 370 I C 2.380 178.439 176.117 -0.097 0.000 1.068 370 I CA 1.721 62.878 61.300 -0.239 0.000 1.326 370 I CB -0.363 37.558 38.000 -0.132 0.000 1.028 370 I HN 0.211 nan 8.210 nan 0.000 0.412 371 K N 0.923 121.279 120.400 -0.073 0.000 2.001 371 K HA -0.243 4.077 4.320 0.000 0.000 0.208 371 K C 2.263 178.876 176.600 0.023 0.000 1.048 371 K CA 1.670 57.947 56.287 -0.017 0.000 0.932 371 K CB -0.135 32.351 32.500 -0.023 0.000 0.715 371 K HN 0.114 nan 8.250 nan 0.000 0.437 372 K N -0.630 119.787 120.400 0.028 0.000 2.044 372 K HA -0.210 4.110 4.320 0.000 0.000 0.210 372 K C 2.089 178.811 176.600 0.203 0.000 1.049 372 K CA 1.845 58.190 56.287 0.097 0.000 0.927 372 K CB -0.220 32.348 32.500 0.112 0.000 0.713 372 K HN 0.159 nan 8.250 nan 0.000 0.443 373 Y N 1.178 121.445 120.300 -0.055 0.000 2.145 373 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 373 Y C 2.285 178.166 175.900 -0.031 0.000 1.145 373 Y CA 1.442 59.513 58.100 -0.049 0.000 1.148 373 Y CB -0.870 37.545 38.460 -0.074 0.000 0.981 373 Y HN 0.144 nan 8.280 nan 0.000 0.507 374 K N 0.112 120.603 120.400 0.151 0.000 2.089 374 K HA -0.192 4.128 4.320 0.000 0.000 0.210 374 K C 1.915 178.540 176.600 0.041 0.000 1.048 374 K CA 2.053 58.383 56.287 0.070 0.000 0.926 374 K CB -0.410 32.112 32.500 0.038 0.000 0.714 374 K HN 0.156 nan 8.250 nan 0.000 0.448 375 V N 1.422 121.361 119.914 0.042 0.000 2.379 375 V HA -0.201 3.919 4.120 0.000 0.000 0.245 375 V C 2.332 178.430 176.094 0.007 0.000 1.044 375 V CA 1.446 63.758 62.300 0.020 0.000 1.036 375 V CB -0.231 31.605 31.823 0.021 0.000 0.664 375 V HN 0.325 nan 8.190 nan 0.000 0.453 376 I N -0.149 120.426 120.570 0.008 0.000 2.094 376 I HA -0.246 3.924 4.170 0.000 0.000 0.234 376 I C 2.365 178.458 176.117 -0.039 0.000 1.063 376 I CA 2.020 63.306 61.300 -0.023 0.000 1.328 376 I CB -0.493 37.477 38.000 -0.050 0.000 1.058 376 I HN 0.201 nan 8.210 nan 0.000 0.400 377 I N 0.517 121.058 120.570 -0.049 0.000 2.181 377 I HA -0.367 3.803 4.170 0.000 0.000 0.247 377 I C 2.515 178.601 176.117 -0.051 0.000 1.081 377 I CA 1.536 62.797 61.300 -0.065 0.000 1.340 377 I CB -0.491 37.472 38.000 -0.062 0.000 1.036 377 I HN 0.226 nan 8.210 nan 0.000 0.417 378 S N -0.412 115.270 115.700 -0.029 0.000 2.641 378 S HA -0.055 4.415 4.470 0.000 0.000 0.239 378 S C 1.586 176.170 174.600 -0.025 0.000 0.972 378 S CA 0.987 59.172 58.200 -0.026 0.000 0.954 378 S CB -0.225 62.968 63.200 -0.012 0.000 0.767 378 S HN 0.377 nan 8.310 nan 0.000 0.539 379 S N 0.413 116.095 115.700 -0.030 0.000 2.666 379 S HA 0.402 4.872 4.470 0.000 0.000 0.239 379 S C 0.285 174.866 174.600 -0.031 0.000 1.031 379 S CA -0.410 57.775 58.200 -0.026 0.000 1.015 379 S CB 0.235 63.422 63.200 -0.021 0.000 0.981 379 S HN 0.451 nan 8.310 nan 0.000 0.547 380 M N 1.938 121.512 119.600 -0.043 0.000 2.255 380 M HA 0.264 4.744 4.480 0.000 0.000 0.336 380 M C 0.347 176.623 176.300 -0.041 0.000 1.135 380 M CA 0.160 55.431 55.300 -0.049 0.000 1.145 380 M CB 0.633 33.189 32.600 -0.073 0.000 1.473 380 M HN 0.020 nan 8.290 nan 0.000 0.462 381 T N 0.810 115.344 114.554 -0.033 0.000 2.788 381 T HA 0.207 4.557 4.350 0.000 0.000 0.280 381 T C 1.323 176.010 174.700 -0.021 0.000 0.984 381 T CA -0.922 61.165 62.100 -0.022 0.000 0.972 381 T CB 0.819 69.679 68.868 -0.013 0.000 1.039 381 T HN 0.477 nan 8.240 nan 0.000 0.530 382 K N 1.203 121.598 120.400 -0.007 0.000 1.991 382 K HA -0.112 4.208 4.320 0.000 0.000 0.212 382 K C 2.096 178.707 176.600 0.017 0.000 1.049 382 K CA 1.478 57.768 56.287 0.006 0.000 0.932 382 K CB -0.470 32.041 32.500 0.019 0.000 0.717 382 K HN 0.541 nan 8.250 nan 0.000 0.441 383 E N 1.231 121.440 120.200 0.015 0.000 2.160 383 E HA -0.180 4.170 4.350 0.000 0.000 0.195 383 E C 2.015 178.622 176.600 0.012 0.000 0.991 383 E CA 1.055 57.466 56.400 0.019 0.000 0.810 383 E CB -0.073 29.634 29.700 0.013 0.000 0.742 383 E HN 0.498 nan 8.360 nan 0.000 0.466 384 E N 0.425 120.620 120.200 -0.008 0.000 2.046 384 E HA -0.074 4.276 4.350 0.000 0.000 0.190 384 E C 2.299 178.868 176.600 -0.050 0.000 0.982 384 E CA 0.516 56.899 56.400 -0.029 0.000 0.800 384 E CB -0.048 29.627 29.700 -0.041 0.000 0.756 384 E HN 0.106 nan 8.360 nan 0.000 0.449 385 R N 0.701 121.165 120.500 -0.059 0.000 2.075 385 R HA -0.133 4.207 4.340 0.000 0.000 0.232 385 R C 2.267 178.560 176.300 -0.012 0.000 1.126 385 R CA 1.213 57.246 56.100 -0.112 0.000 0.963 385 R CB -0.120 30.101 30.300 -0.132 0.000 0.858 385 R HN 0.049 nan 8.270 nan 0.000 0.435 386 E N 1.685 121.939 120.200 0.089 0.000 1.987 386 E HA -0.244 4.106 4.350 0.000 0.000 0.214 386 E C 0.123 176.890 176.600 0.279 0.000 1.012 386 E CA 1.784 58.354 56.400 0.282 0.000 0.881 386 E CB -0.214 29.578 29.700 0.153 0.000 0.806 386 E HN 0.212 nan 8.360 nan 0.000 0.516 387 N N 0.614 119.385 118.700 0.118 0.000 2.706 387 N HA 0.263 5.003 4.740 0.000 0.000 0.240 387 N C -2.579 172.954 175.510 0.037 0.000 1.039 387 N CA -1.712 51.385 53.050 0.078 0.000 0.888 387 N CB 1.408 39.919 38.487 0.041 0.000 1.128 387 N HN 0.018 nan 8.380 nan 0.000 0.512 388 P HA 0.034 nan 4.420 nan 0.000 0.327 388 P C -0.060 177.244 177.300 0.007 0.000 1.342 388 P CA 0.191 63.272 63.100 -0.033 0.000 0.761 388 P CB 0.479 32.101 31.700 -0.131 0.000 1.675 389 K N -1.883 118.521 120.400 0.007 0.000 3.471 389 K HA -0.169 4.151 4.320 0.000 0.000 0.289 389 K C 1.368 177.974 176.600 0.011 0.000 0.879 389 K CA 1.176 57.477 56.287 0.024 0.000 1.257 389 K CB -2.304 30.218 32.500 0.038 0.000 1.334 389 K HN 0.463 nan 8.250 nan 0.000 0.491 390 I N -0.303 120.269 120.570 0.003 0.000 3.564 390 I HA 0.203 4.373 4.170 0.000 0.000 0.294 390 I C 0.547 176.660 176.117 -0.006 0.000 1.289 390 I CA -0.044 61.256 61.300 0.000 0.000 1.325 390 I CB -0.111 37.889 38.000 0.000 0.000 1.039 390 I HN 0.067 nan 8.210 nan 0.000 0.474 391 I N 3.143 123.705 120.570 -0.012 0.000 2.436 391 I HA 0.151 4.321 4.170 0.000 0.000 0.289 391 I C 0.271 176.383 176.117 -0.009 0.000 1.083 391 I CA 0.424 61.714 61.300 -0.017 0.000 1.372 391 I CB 0.620 38.601 38.000 -0.031 0.000 1.408 391 I HN 0.282 nan 8.210 nan 0.000 0.516 392 K N 4.099 124.494 120.400 -0.008 0.000 2.197 392 K HA 0.657 4.977 4.320 0.000 0.000 0.247 392 K C 0.792 177.388 176.600 -0.005 0.000 1.077 392 K CA -0.275 56.010 56.287 -0.004 0.000 0.882 392 K CB 1.612 34.111 32.500 -0.002 0.000 1.396 392 K HN 0.443 nan 8.250 nan 0.000 0.482 393 A N 0.552 123.371 122.820 -0.003 0.000 1.852 393 A HA -0.221 4.099 4.320 0.000 0.000 0.217 393 A C 2.077 179.658 177.584 -0.005 0.000 1.215 393 A CA 2.760 54.795 52.037 -0.003 0.000 0.641 393 A CB -1.518 17.481 19.000 -0.001 0.000 0.838 393 A HN 0.737 nan 8.150 nan 0.000 0.450 394 S N -0.759 114.938 115.700 -0.004 0.000 2.389 394 S HA -0.278 4.192 4.470 0.000 0.000 0.231 394 S C 2.164 176.760 174.600 -0.007 0.000 1.052 394 S CA 2.022 60.219 58.200 -0.004 0.000 1.053 394 S CB -0.413 62.785 63.200 -0.003 0.000 0.886 394 S HN 0.581 nan 8.310 nan 0.000 0.456 395 R N -0.218 120.277 120.500 -0.009 0.000 2.093 395 R HA 0.166 4.506 4.340 0.000 0.000 0.224 395 R C 2.377 178.668 176.300 -0.016 0.000 1.101 395 R CA 1.409 57.502 56.100 -0.012 0.000 0.979 395 R CB -0.352 29.939 30.300 -0.014 0.000 0.877 395 R HN 0.479 nan 8.270 nan 0.000 0.441 396 I N 0.403 120.965 120.570 -0.015 0.000 2.315 396 I HA -0.255 3.915 4.170 0.000 0.000 0.248 396 I C 2.658 178.767 176.117 -0.014 0.000 1.117 396 I CA 1.076 62.366 61.300 -0.017 0.000 1.404 396 I CB -0.179 37.813 38.000 -0.014 0.000 1.071 396 I HN 0.112 nan 8.210 nan 0.000 0.419 397 R N 1.324 121.818 120.500 -0.010 0.000 2.189 397 R HA -0.165 4.175 4.340 0.000 0.000 0.223 397 R C 2.381 178.676 176.300 -0.009 0.000 1.092 397 R CA 1.205 57.300 56.100 -0.008 0.000 0.989 397 R CB -0.179 30.118 30.300 -0.005 0.000 0.876 397 R HN 0.252 nan 8.270 nan 0.000 0.457 398 R N 0.084 120.578 120.500 -0.010 0.000 2.173 398 R HA 0.055 4.395 4.340 0.000 0.000 0.208 398 R C 1.784 178.076 176.300 -0.013 0.000 1.035 398 R CA 0.719 56.813 56.100 -0.010 0.000 1.004 398 R CB -0.012 30.282 30.300 -0.010 0.000 0.917 398 R HN 0.283 nan 8.270 nan 0.000 0.462 399 I N 1.028 121.588 120.570 -0.017 0.000 2.206 399 I HA -0.130 4.040 4.170 0.000 0.000 0.239 399 I C 2.477 178.584 176.117 -0.018 0.000 1.078 399 I CA 0.945 62.233 61.300 -0.021 0.000 1.367 399 I CB -0.516 37.467 38.000 -0.030 0.000 1.078 399 I HN 0.245 nan 8.210 nan 0.000 0.413 400 A N 1.072 123.881 122.820 -0.018 0.000 2.007 400 A HA -0.367 3.953 4.320 0.000 0.000 0.214 400 A C 2.304 179.882 177.584 -0.009 0.000 1.302 400 A CA 2.549 54.578 52.037 -0.013 0.000 0.770 400 A CB -1.226 17.768 19.000 -0.010 0.000 0.831 400 A HN 0.357 nan 8.150 nan 0.000 0.491 401 R N -0.984 119.511 120.500 -0.007 0.000 2.228 401 R HA -0.211 4.129 4.340 0.000 0.000 0.259 401 R C 1.984 178.281 176.300 -0.006 0.000 1.183 401 R CA 1.582 57.679 56.100 -0.005 0.000 1.002 401 R CB -0.619 29.678 30.300 -0.005 0.000 0.879 401 R HN 0.627 nan 8.270 nan 0.000 0.467 402 G N -1.808 106.987 108.800 -0.008 0.000 2.683 402 G HA2 -0.113 3.847 3.960 0.000 0.000 0.213 402 G HA3 -0.113 3.847 3.960 0.000 0.000 0.213 402 G C 1.193 176.088 174.900 -0.007 0.000 1.142 402 G CA 0.489 45.585 45.100 -0.008 0.000 0.793 402 G HN 0.453 nan 8.290 nan 0.000 0.534 403 S N -1.179 114.517 115.700 -0.008 0.000 2.492 403 S HA 0.389 4.859 4.470 0.000 0.000 0.218 403 S C 1.734 176.333 174.600 -0.002 0.000 1.016 403 S CA 0.958 59.155 58.200 -0.005 0.000 0.916 403 S CB 0.361 63.557 63.200 -0.007 0.000 0.791 403 S HN 1.341 nan 8.310 nan 0.000 0.513 404 G N 1.485 110.284 108.800 -0.002 0.000 2.144 404 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 404 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 404 G C 0.344 175.246 174.900 0.003 0.000 0.988 404 G CA 0.518 45.618 45.100 0.001 0.000 0.659 404 G HN 0.937 nan 8.290 nan 0.000 0.522 405 T N -2.240 112.316 114.554 0.002 0.000 3.405 405 T HA 0.812 5.162 4.350 0.000 0.000 0.282 405 T C 0.766 175.467 174.700 0.002 0.000 1.198 405 T CA 1.234 63.337 62.100 0.005 0.000 0.959 405 T CB 1.388 70.260 68.868 0.008 0.000 2.368 405 T HN 1.624 nan 8.240 nan 0.000 0.519 406 T N -2.303 112.252 114.554 0.002 0.000 2.787 406 T HA 0.414 4.764 4.350 0.000 0.000 0.297 406 T C 0.763 175.461 174.700 -0.003 0.000 1.221 406 T CA -0.142 61.959 62.100 0.001 0.000 1.006 406 T CB 1.464 70.334 68.868 0.004 0.000 1.328 406 T HN 0.646 nan 8.240 nan 0.000 0.509 407 E N 1.417 121.616 120.200 -0.002 0.000 2.068 407 E HA -0.296 4.054 4.350 0.000 0.000 0.207 407 E C 1.500 178.098 176.600 -0.004 0.000 1.032 407 E CA 2.177 58.575 56.400 -0.003 0.000 0.839 407 E CB -0.533 29.167 29.700 0.000 0.000 0.758 407 E HN 0.605 nan 8.360 nan 0.000 0.457 408 N N 0.367 119.068 118.700 0.002 0.000 2.376 408 N HA -0.063 4.677 4.740 0.000 0.000 0.177 408 N C 1.111 176.624 175.510 0.005 0.000 1.024 408 N CA 0.985 54.038 53.050 0.005 0.000 0.893 408 N CB 0.012 38.506 38.487 0.011 0.000 0.980 408 N HN 0.165 nan 8.380 nan 0.000 0.439 409 D N -0.152 120.251 120.400 0.005 0.000 2.218 409 D HA -0.100 4.540 4.640 0.000 0.000 0.204 409 D C 1.780 178.063 176.300 -0.029 0.000 0.976 409 D CA 0.604 54.610 54.000 0.010 0.000 0.853 409 D CB 0.183 40.993 40.800 0.018 0.000 0.939 409 D HN 0.134 nan 8.370 nan 0.000 0.481 410 V N 0.433 120.324 119.914 -0.039 0.000 2.575 410 V HA -0.038 4.082 4.120 0.000 0.000 0.242 410 V C 2.142 178.193 176.094 -0.071 0.000 1.045 410 V CA 0.713 62.970 62.300 -0.072 0.000 1.065 410 V CB -0.012 31.779 31.823 -0.054 0.000 0.717 410 V HN -0.066 nan 8.190 nan 0.000 0.467 411 R N 0.136 120.615 120.500 -0.035 0.000 2.117 411 R HA -0.162 4.178 4.340 0.000 0.000 0.243 411 R C 2.302 178.593 176.300 -0.016 0.000 1.143 411 R CA 1.949 58.039 56.100 -0.017 0.000 0.968 411 R CB -0.347 29.953 30.300 -0.001 0.000 0.863 411 R HN 0.500 nan 8.270 nan 0.000 0.444 412 E N 0.266 120.451 120.200 -0.025 0.000 2.110 412 E HA -0.141 4.209 4.350 0.000 0.000 0.193 412 E C 2.081 178.625 176.600 -0.094 0.000 0.988 412 E CA 1.020 57.416 56.400 -0.007 0.000 0.804 412 E CB -0.115 29.601 29.700 0.027 0.000 0.745 412 E HN 0.154 nan 8.360 nan 0.000 0.458 413 V N 1.252 121.008 119.914 -0.264 0.000 2.515 413 V HA -0.198 3.922 4.120 0.000 0.000 0.250 413 V C 2.361 178.405 176.094 -0.083 0.000 1.058 413 V CA 1.113 63.161 62.300 -0.420 0.000 1.064 413 V CB -0.355 31.193 31.823 -0.458 0.000 0.675 413 V HN 0.223 nan 8.190 nan 0.000 0.461 414 L N -0.651 120.553 121.223 -0.031 0.000 2.313 414 L HA -0.046 4.294 4.340 0.000 0.000 0.214 414 L C 2.564 179.503 176.870 0.114 0.000 1.119 414 L CA 1.081 55.953 54.840 0.053 0.000 0.809 414 L CB -0.471 41.600 42.059 0.020 0.000 0.933 414 L HN 0.233 nan 8.230 nan 0.000 0.449 415 R N -0.805 119.749 120.500 0.090 0.000 2.127 415 R HA -0.152 4.188 4.340 0.000 0.000 0.217 415 R C 2.297 178.686 176.300 0.148 0.000 1.074 415 R CA 0.955 57.116 56.100 0.103 0.000 0.991 415 R CB -0.099 30.254 30.300 0.088 0.000 0.895 415 R HN 0.268 nan 8.270 nan 0.000 0.450 416 Y N -0.488 119.842 120.300 0.050 0.000 2.206 416 Y HA -0.221 4.329 4.550 0.000 0.000 0.292 416 Y C 1.946 177.901 175.900 0.093 0.000 1.123 416 Y CA 1.647 59.803 58.100 0.093 0.000 1.142 416 Y CB -0.343 38.216 38.460 0.165 0.000 1.006 416 Y HN 0.108 nan 8.280 nan 0.000 0.518 417 Y N 1.342 121.681 120.300 0.065 0.000 2.014 417 Y HA -0.391 4.159 4.550 0.000 0.000 0.270 417 Y C 2.494 178.353 175.900 -0.068 0.000 1.145 417 Y CA 2.509 60.597 58.100 -0.021 0.000 1.106 417 Y CB -0.767 37.706 38.460 0.022 0.000 0.968 417 Y HN 0.258 nan 8.280 nan 0.000 0.484 418 E N -0.766 119.407 120.200 -0.044 0.000 2.187 418 E HA -0.231 4.119 4.350 0.000 0.000 0.199 418 E C 1.927 178.400 176.600 -0.213 0.000 1.004 418 E CA 2.013 58.326 56.400 -0.145 0.000 0.813 418 E CB -0.141 29.578 29.700 0.031 0.000 0.736 418 E HN 0.611 nan 8.360 nan 0.000 0.468 419 T N -0.557 113.887 114.554 -0.183 0.000 2.612 419 T HA -0.153 4.197 4.350 0.000 0.000 0.259 419 T C 1.896 176.429 174.700 -0.279 0.000 1.065 419 T CA 1.721 63.705 62.100 -0.193 0.000 1.167 419 T CB -0.753 68.019 68.868 -0.160 0.000 0.863 419 T HN 0.203 nan 8.240 nan 0.000 0.407 420 T N 1.979 116.283 114.554 -0.418 0.000 2.592 420 T HA -0.210 4.140 4.350 0.000 0.000 0.267 420 T C 1.861 176.380 174.700 -0.303 0.000 1.060 420 T CA 1.980 63.859 62.100 -0.368 0.000 1.167 420 T CB -0.411 68.212 68.868 -0.409 0.000 0.863 420 T HN 0.430 nan 8.240 nan 0.000 0.431 421 K N 1.106 121.241 120.400 -0.441 0.000 1.974 421 K HA -0.192 4.128 4.320 0.000 0.000 0.232 421 K C 0.600 177.068 176.600 -0.221 0.000 1.027 421 K CA 1.921 57.975 56.287 -0.388 0.000 1.049 421 K CB -0.362 31.782 32.500 -0.593 0.000 0.732 421 K HN 0.194 nan 8.250 nan 0.000 0.452 422 N N 0.932 119.514 118.700 -0.197 0.000 2.736 422 N HA 0.060 4.800 4.740 0.000 0.000 0.307 422 N C -0.744 174.695 175.510 -0.119 0.000 1.212 422 N CA 0.912 53.889 53.050 -0.123 0.000 1.158 422 N CB 0.560 38.989 38.487 -0.097 0.000 1.460 422 N HN 0.457 nan 8.380 nan 0.000 0.514 423 A N 0.501 123.252 122.820 -0.115 0.000 2.360 423 A HA 0.161 4.481 4.320 0.000 0.000 0.220 423 A C 0.617 178.151 177.584 -0.084 0.000 2.743 423 A CA -0.399 51.579 52.037 -0.099 0.000 1.679 423 A CB -0.836 18.089 19.000 -0.125 0.000 0.422 423 A HN 0.449 nan 8.150 nan 0.000 0.653 424 I N -4.646 115.881 120.570 -0.073 0.000 4.724 424 I HA 0.307 4.477 4.170 0.000 0.000 0.398 424 I C -0.589 175.502 176.117 -0.044 0.000 1.074 424 I CA -0.346 60.923 61.300 -0.053 0.000 1.395 424 I CB 0.004 37.974 38.000 -0.051 0.000 2.372 424 I HN -0.081 nan 8.210 nan 0.000 0.746 425 D N 2.759 123.129 120.400 -0.050 0.000 2.360 425 D HA 0.286 4.926 4.640 0.000 0.000 0.242 425 D C -0.027 176.253 176.300 -0.034 0.000 1.184 425 D CA 0.195 54.170 54.000 -0.041 0.000 0.930 425 D CB 0.414 41.187 40.800 -0.045 0.000 1.161 425 D HN 0.142 nan 8.370 nan 0.000 0.447 426 K N 0.187 120.570 120.400 -0.029 0.000 3.096 426 K HA -0.200 4.120 4.320 0.000 0.000 0.266 426 K C 0.449 177.036 176.600 -0.022 0.000 1.043 426 K CA -0.329 55.943 56.287 -0.024 0.000 0.758 426 K CB -0.579 31.907 32.500 -0.024 0.000 1.260 426 K HN 0.308 nan 8.250 nan 0.000 0.481 427 L N -1.384 119.826 121.223 -0.022 0.000 2.324 427 L HA -0.361 3.979 4.340 0.000 0.000 0.237 427 L C 1.520 178.380 176.870 -0.017 0.000 1.137 427 L CA 3.020 57.849 54.840 -0.019 0.000 0.855 427 L CB -1.959 40.090 42.059 -0.016 0.000 0.961 427 L HN 0.860 nan 8.230 nan 0.000 0.446 428 H N 0.000 119.061 119.070 -0.015 0.000 2.539 428 H HA 0.000 4.556 4.556 0.000 0.000 0.296 428 H CA 0.000 nan 56.048 nan 0.000 1.023 428 H CB 0.000 nan 29.762 nan 0.000 1.292 428 H HN 0.000 nan 8.280 nan 0.000 0.496