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 1ir2_1_V DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SACKWSPELA DATA SEQUENCE AACEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 0.000 0.000 1.349 7 T CB 0.000 68.869 68.868 0.001 0.000 0.612 8 K N 1.806 122.206 120.400 0.000 0.000 6.703 8 K HA 0.208 4.528 4.320 -0.000 0.000 0.800 8 K C 0.238 176.839 176.600 0.002 0.000 2.378 8 K CA 0.081 56.368 56.287 -0.000 0.000 1.724 8 K CB -1.245 31.254 32.500 -0.001 0.000 2.267 8 K HN 1.099 nan 8.250 nan 0.000 0.261 9 A N 2.700 125.522 122.820 0.003 0.000 2.567 9 A HA 0.431 4.751 4.320 -0.000 0.000 0.236 9 A C 1.039 178.627 177.584 0.007 0.000 1.088 9 A CA 1.055 53.096 52.037 0.006 0.000 0.776 9 A CB 0.162 19.167 19.000 0.008 0.000 1.033 9 A HN 0.848 nan 8.150 nan 0.000 0.513 10 G N -1.256 107.551 108.800 0.011 0.000 3.122 10 G HA2 0.641 4.601 3.960 -0.000 0.000 0.180 10 G HA3 0.641 4.601 3.960 -0.000 0.000 0.180 10 G C 0.249 175.159 174.900 0.016 0.000 1.279 10 G CA -0.125 44.981 45.100 0.011 0.000 0.987 10 G HN 1.733 nan 8.290 nan 0.000 0.589 11 A N -0.663 122.168 122.820 0.019 0.000 2.561 11 A HA 0.532 4.852 4.320 -0.000 0.000 0.251 11 A C 0.747 178.360 177.584 0.047 0.000 1.062 11 A CA 0.954 53.007 52.037 0.026 0.000 0.761 11 A CB -0.665 18.349 19.000 0.024 0.000 0.986 11 A HN 1.558 nan 8.150 nan 0.000 0.510 12 G N 0.595 109.428 108.800 0.056 0.000 2.818 12 G HA2 0.535 4.495 3.960 -0.000 0.000 0.286 12 G HA3 0.535 4.495 3.960 -0.000 0.000 0.286 12 G C -0.863 174.128 174.900 0.153 0.000 1.364 12 G CA -0.762 44.397 45.100 0.097 0.000 0.938 12 G HN 0.753 nan 8.290 nan 0.000 0.490 13 F N 1.437 121.411 119.950 0.040 0.000 2.472 13 F HA 0.578 5.105 4.527 -0.000 0.000 0.364 13 F C 0.133 175.950 175.800 0.029 0.000 1.090 13 F CA -0.943 57.091 58.000 0.057 0.000 1.188 13 F CB 1.034 40.098 39.000 0.106 0.000 1.105 13 F HN 0.077 nan 8.300 nan 0.000 0.536 14 K N 6.336 126.444 120.400 -0.486 0.000 2.507 14 K HA 0.537 4.857 4.320 -0.000 0.000 0.253 14 K C -0.825 175.352 176.600 -0.704 0.000 0.969 14 K CA -0.479 55.482 56.287 -0.544 0.000 0.908 14 K CB 1.200 33.565 32.500 -0.225 0.000 1.127 14 K HN 0.778 nan 8.250 nan 0.000 0.437 15 A N 2.090 124.358 122.820 -0.919 0.000 2.483 15 A HA 0.597 4.917 4.320 -0.000 0.000 0.238 15 A C 0.544 177.986 177.584 -0.236 0.000 1.070 15 A CA 0.973 52.702 52.037 -0.514 0.000 0.770 15 A CB -0.049 18.760 19.000 -0.319 0.000 1.008 15 A HN 0.932 nan 8.150 nan 0.000 0.497 16 G N -0.812 107.900 108.800 -0.147 0.000 2.355 16 G HA2 0.348 4.308 3.960 -0.000 0.000 0.619 16 G HA3 0.348 4.308 3.960 -0.000 0.000 0.619 16 G C -0.948 173.875 174.900 -0.128 0.000 1.337 16 G CA -0.434 44.597 45.100 -0.116 0.000 0.993 16 G HN 1.403 nan 8.290 nan 0.000 0.599 17 V N 1.275 121.138 119.914 -0.084 0.000 2.567 17 V HA 0.754 4.874 4.120 -0.000 0.000 0.289 17 V C 0.566 176.620 176.094 -0.067 0.000 1.049 17 V CA 0.570 62.823 62.300 -0.077 0.000 0.969 17 V CB 1.330 33.171 31.823 0.031 0.000 0.995 17 V HN 1.139 nan 8.190 nan 0.000 0.471 18 K N 1.328 121.669 120.400 -0.098 0.000 2.556 18 K HA 0.531 4.851 4.320 -0.000 0.000 0.274 18 K C -1.606 174.931 176.600 -0.105 0.000 0.966 18 K CA -1.052 55.191 56.287 -0.073 0.000 0.865 18 K CB 1.694 34.161 32.500 -0.055 0.000 1.444 18 K HN 0.353 nan 8.250 nan 0.000 0.433 19 D N 1.403 121.776 120.400 -0.046 0.000 2.525 19 D HA -0.022 4.618 4.640 -0.000 0.000 0.235 19 D C 0.562 176.878 176.300 0.028 0.000 1.137 19 D CA 0.357 54.351 54.000 -0.011 0.000 0.868 19 D CB 0.190 41.012 40.800 0.036 0.000 1.180 19 D HN 0.451 nan 8.370 nan 0.000 0.465 20 Y N 1.412 121.765 120.300 0.088 0.000 2.224 20 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 20 Y C 2.408 178.426 175.900 0.196 0.000 1.146 20 Y CA 1.339 59.531 58.100 0.153 0.000 1.182 20 Y CB -0.227 38.265 38.460 0.053 0.000 0.983 20 Y HN 0.465 nan 8.280 nan 0.000 0.524 21 R N 0.453 121.117 120.500 0.274 0.000 2.200 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 21 R C 1.637 178.053 176.300 0.193 0.000 1.127 21 R CA 1.682 57.918 56.100 0.226 0.000 0.989 21 R CB -1.129 29.240 30.300 0.115 0.000 0.869 21 R HN 0.359 nan 8.270 nan 0.000 0.459 22 L N 0.711 122.013 121.223 0.131 0.000 2.362 22 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 22 L C 1.286 178.166 176.870 0.017 0.000 1.134 22 L CA 1.273 56.153 54.840 0.067 0.000 0.807 22 L CB -0.113 41.968 42.059 0.037 0.000 0.927 22 L HN 0.338 nan 8.230 nan 0.000 0.447 23 T N -3.432 111.126 114.554 0.007 0.000 3.028 23 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 23 T C 0.956 175.419 174.700 -0.396 0.000 0.979 23 T CA 0.076 62.037 62.100 -0.233 0.000 1.004 23 T CB 0.148 68.783 68.868 -0.388 0.000 1.120 23 T HN 0.080 nan 8.240 nan 0.000 0.482 24 Y N 0.037 120.384 120.300 0.078 0.000 2.458 24 Y HA 0.417 4.967 4.550 -0.000 0.000 0.256 24 Y C 0.020 175.979 175.900 0.097 0.000 1.159 24 Y CA -1.016 57.114 58.100 0.051 0.000 1.261 24 Y CB 0.359 38.844 38.460 0.041 0.000 1.119 24 Y HN 0.182 nan 8.280 nan 0.000 0.524 25 Y N 2.132 122.477 120.300 0.075 0.000 2.417 25 Y HA 0.401 4.951 4.550 -0.000 0.000 0.336 25 Y C -0.004 175.915 175.900 0.032 0.000 0.961 25 Y CA -1.678 56.451 58.100 0.048 0.000 1.215 25 Y CB 0.648 39.131 38.460 0.038 0.000 1.120 25 Y HN 0.033 nan 8.280 nan 0.000 0.499 26 T N 5.687 120.064 114.554 -0.296 0.000 3.327 26 T HA 0.262 4.612 4.350 -0.000 0.000 0.373 26 T C -2.168 172.383 174.700 -0.248 0.000 1.589 26 T CA -1.834 60.114 62.100 -0.253 0.000 1.497 26 T CB 1.033 69.836 68.868 -0.107 0.000 1.032 26 T HN 0.472 nan 8.240 nan 0.000 0.640 27 P HA -0.038 nan 4.420 nan 0.000 0.223 27 P C 0.196 177.462 177.300 -0.056 0.000 1.144 27 P CA 0.939 63.859 63.100 -0.300 0.000 0.783 27 P CB 0.257 31.722 31.700 -0.392 0.000 0.771 28 D N -2.166 118.211 120.400 -0.038 0.000 2.395 28 D HA 0.023 4.663 4.640 -0.000 0.000 0.213 28 D C 0.339 176.661 176.300 0.037 0.000 1.110 28 D CA -0.467 53.534 54.000 0.003 0.000 0.835 28 D CB -0.247 40.542 40.800 -0.018 0.000 0.965 28 D HN 0.183 nan 8.370 nan 0.000 0.505 29 Y N 2.057 122.325 120.300 -0.053 0.000 2.610 29 Y HA 0.092 4.642 4.550 -0.000 0.000 0.332 29 Y C -0.201 175.635 175.900 -0.107 0.000 1.201 29 Y CA -0.139 57.916 58.100 -0.075 0.000 1.465 29 Y CB 0.629 39.047 38.460 -0.069 0.000 1.283 29 Y HN -0.327 nan 8.280 nan 0.000 0.563 30 V N 8.557 127.998 119.914 -0.788 0.000 2.348 30 V HA 0.202 4.322 4.120 -0.000 0.000 0.270 30 V C -0.256 175.155 176.094 -1.139 0.000 1.037 30 V CA -0.830 61.053 62.300 -0.694 0.000 0.872 30 V CB 0.591 32.175 31.823 -0.399 0.000 1.002 30 V HN 0.757 nan 8.190 nan 0.000 0.464 31 V N 4.257 123.647 119.914 -0.872 0.000 2.763 31 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 31 V C 0.489 176.354 176.094 -0.380 0.000 1.059 31 V CA -0.405 61.508 62.300 -0.646 0.000 1.138 31 V CB -0.018 31.516 31.823 -0.482 0.000 0.940 31 V HN 0.854 nan 8.190 nan 0.000 0.489 32 R N 2.969 123.339 120.500 -0.217 0.000 2.500 32 R HA 0.352 4.692 4.340 -0.000 0.000 0.275 32 R C 0.271 176.521 176.300 -0.082 0.000 1.051 32 R CA -0.576 55.452 56.100 -0.119 0.000 1.088 32 R CB 0.622 30.899 30.300 -0.038 0.000 1.063 32 R HN 0.740 nan 8.270 nan 0.000 0.511 33 D N 0.651 121.014 120.400 -0.061 0.000 2.371 33 D HA -0.086 4.554 4.640 -0.000 0.000 0.221 33 D C 1.279 177.564 176.300 -0.025 0.000 0.986 33 D CA 1.337 55.311 54.000 -0.044 0.000 0.899 33 D CB 0.164 40.947 40.800 -0.028 0.000 0.902 33 D HN 0.640 nan 8.370 nan 0.000 0.530 34 T N -2.723 111.826 114.554 -0.009 0.000 3.069 34 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 34 T C 0.482 175.193 174.700 0.020 0.000 1.053 34 T CA -0.535 61.575 62.100 0.016 0.000 0.964 34 T CB 0.479 69.368 68.868 0.036 0.000 1.005 34 T HN -0.246 nan 8.240 nan 0.000 0.532 35 D N 1.702 122.108 120.400 0.011 0.000 2.382 35 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 35 D C -0.295 176.000 176.300 -0.009 0.000 1.120 35 D CA -0.449 53.577 54.000 0.043 0.000 0.890 35 D CB 0.783 41.615 40.800 0.052 0.000 1.201 35 D HN 0.174 nan 8.370 nan 0.000 0.433 36 I N 2.113 122.707 120.570 0.040 0.000 2.342 36 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 36 I C 0.030 176.180 176.117 0.054 0.000 1.010 36 I CA -0.190 61.061 61.300 -0.082 0.000 1.308 36 I CB 0.620 38.429 38.000 -0.318 0.000 1.400 36 I HN 0.065 nan 8.210 nan 0.000 0.488 37 L N 6.027 127.151 121.223 -0.167 0.000 2.331 37 L HA 0.881 5.221 4.340 -0.000 0.000 0.275 37 L C -0.009 176.744 176.870 -0.194 0.000 1.022 37 L CA -0.763 53.969 54.840 -0.179 0.000 0.812 37 L CB 1.513 43.226 42.059 -0.577 0.000 1.257 37 L HN 0.658 nan 8.230 nan 0.000 0.435 38 A N 1.957 124.856 122.820 0.132 0.000 2.393 38 A HA 0.871 5.191 4.320 -0.000 0.000 0.306 38 A C -0.806 176.827 177.584 0.081 0.000 1.050 38 A CA -0.535 51.530 52.037 0.045 0.000 0.724 38 A CB 1.760 20.756 19.000 -0.005 0.000 1.248 38 A HN 0.745 nan 8.150 nan 0.000 0.424 39 A N 1.800 124.534 122.820 -0.143 0.000 2.285 39 A HA 0.734 5.054 4.320 -0.000 0.000 0.310 39 A C -1.223 175.993 177.584 -0.613 0.000 1.266 39 A CA -0.280 51.461 52.037 -0.494 0.000 0.832 39 A CB -0.075 18.478 19.000 -0.746 0.000 1.163 39 A HN 0.624 nan 8.150 nan 0.000 0.499 40 F N 1.351 121.093 119.950 -0.346 0.000 2.436 40 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 40 F C 0.918 176.572 175.800 -0.243 0.000 1.113 40 F CA -0.369 57.474 58.000 -0.261 0.000 1.022 40 F CB 1.726 40.587 39.000 -0.232 0.000 1.128 40 F HN 0.610 nan 8.300 nan 0.000 0.466 41 R N 5.431 125.936 120.500 0.007 0.000 2.205 41 R HA 0.407 4.747 4.340 -0.000 0.000 0.342 41 R C -0.814 175.502 176.300 0.027 0.000 1.058 41 R CA -0.275 55.830 56.100 0.008 0.000 0.904 41 R CB 0.450 30.760 30.300 0.017 0.000 1.089 41 R HN 0.848 nan 8.270 nan 0.000 0.471 42 M N 3.873 123.495 119.600 0.037 0.000 2.294 42 M HA 0.303 4.783 4.480 -0.000 0.000 0.335 42 M C -1.232 175.120 176.300 0.086 0.000 1.079 42 M CA -0.213 55.094 55.300 0.011 0.000 0.982 42 M CB 2.118 34.691 32.600 -0.045 0.000 1.651 42 M HN 0.421 nan 8.290 nan 0.000 0.437 43 T N 6.278 120.864 114.554 0.053 0.000 2.963 43 T HA 0.459 4.809 4.350 -0.000 0.000 0.343 43 T C -2.630 172.107 174.700 0.063 0.000 1.146 43 T CA -1.111 61.037 62.100 0.079 0.000 1.016 43 T CB 0.762 69.665 68.868 0.059 0.000 1.046 43 T HN 0.460 nan 8.240 nan 0.000 0.496 44 P HA 0.154 nan 4.420 nan 0.000 0.272 44 P C 0.175 177.501 177.300 0.044 0.000 1.230 44 P CA -0.579 62.545 63.100 0.039 0.000 0.788 44 P CB 0.594 32.309 31.700 0.024 0.000 0.949 45 Q N 1.844 121.661 119.800 0.028 0.000 2.382 45 Q HA 0.224 4.564 4.340 -0.000 0.000 0.229 45 Q C -2.054 173.963 176.000 0.029 0.000 1.006 45 Q CA -1.518 54.302 55.803 0.029 0.000 0.916 45 Q CB -0.602 28.152 28.738 0.026 0.000 1.235 45 Q HN 0.308 nan 8.270 nan 0.000 0.512 46 P HA 0.008 nan 4.420 nan 0.000 0.265 46 P C 0.431 177.743 177.300 0.020 0.000 1.193 46 P CA 1.018 64.133 63.100 0.026 0.000 0.765 46 P CB 0.345 32.057 31.700 0.021 0.000 0.823 47 G N 1.428 110.239 108.800 0.018 0.000 2.217 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 47 G C 0.018 174.920 174.900 0.004 0.000 0.990 47 G CA -0.134 44.973 45.100 0.011 0.000 0.627 47 G HN 0.523 nan 8.290 nan 0.000 0.522 48 V N 2.935 122.849 119.914 0.001 0.000 2.348 48 V HA 0.426 4.546 4.120 -0.000 0.000 0.270 48 V C -1.574 174.488 176.094 -0.054 0.000 1.037 48 V CA -1.438 60.853 62.300 -0.015 0.000 0.872 48 V CB 1.238 33.056 31.823 -0.008 0.000 1.002 48 V HN 0.138 nan 8.190 nan 0.000 0.464 49 P HA 0.110 nan 4.420 nan 0.000 0.265 49 P C -1.733 175.428 177.300 -0.233 0.000 1.193 49 P CA -1.101 61.916 63.100 -0.139 0.000 0.765 49 P CB 0.268 31.894 31.700 -0.123 0.000 0.823 50 P HA -0.201 nan 4.420 nan 0.000 0.218 50 P C 0.875 177.909 177.300 -0.443 0.000 1.148 50 P CA 1.581 64.367 63.100 -0.523 0.000 0.822 50 P CB 0.249 31.345 31.700 -1.008 0.000 0.784 51 E N 0.130 120.040 120.200 -0.484 0.000 2.077 51 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 51 E C 2.131 178.459 176.600 -0.453 0.000 0.989 51 E CA 1.226 57.188 56.400 -0.731 0.000 0.800 51 E CB -0.686 28.491 29.700 -0.872 0.000 0.746 51 E HN 0.272 nan 8.360 nan 0.000 0.452 52 E N 0.024 120.066 120.200 -0.263 0.000 2.072 52 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 52 E C 1.911 178.433 176.600 -0.129 0.000 0.982 52 E CA 0.917 57.251 56.400 -0.110 0.000 0.803 52 E CB -0.576 29.100 29.700 -0.041 0.000 0.755 52 E HN 0.295 nan 8.360 nan 0.000 0.453 53 C N -0.210 118.981 119.300 -0.182 0.000 2.429 53 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 53 C C 2.682 177.501 174.990 -0.285 0.000 1.262 53 C CA 1.436 60.325 59.018 -0.214 0.000 1.733 53 C CB -1.401 26.226 27.740 -0.188 0.000 2.010 53 C HN 0.633 nan 8.230 nan 0.000 0.483 54 G N -0.237 108.408 108.800 -0.260 0.000 2.422 54 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 54 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 54 G C 1.933 176.716 174.900 -0.195 0.000 1.146 54 G CA 1.017 45.982 45.100 -0.225 0.000 0.769 54 G HN 0.717 nan 8.290 nan 0.000 0.547 55 A N 1.041 123.778 122.820 -0.137 0.000 1.930 55 A HA 0.344 4.664 4.320 -0.000 0.000 0.217 55 A C 2.773 180.176 177.584 -0.302 0.000 1.175 55 A CA 2.026 54.045 52.037 -0.031 0.000 0.627 55 A CB -0.620 18.462 19.000 0.138 0.000 0.815 55 A HN 0.692 nan 8.150 nan 0.000 0.443 56 A N -0.494 122.009 122.820 -0.529 0.000 1.898 56 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 56 A C 2.213 179.205 177.584 -0.987 0.000 1.181 56 A CA 1.708 53.054 52.037 -1.152 0.000 0.620 56 A CB -0.904 17.531 19.000 -0.943 0.000 0.819 56 A HN 0.359 nan 8.150 nan 0.000 0.442 57 V N -0.060 119.419 119.914 -0.724 0.000 2.295 57 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 57 V C 3.066 178.858 176.094 -0.503 0.000 1.049 57 V CA 1.992 63.874 62.300 -0.696 0.000 1.024 57 V CB -1.255 30.111 31.823 -0.761 0.000 0.648 57 V HN 0.617 nan 8.190 nan 0.000 0.447 58 A N -0.074 122.516 122.820 -0.383 0.000 1.877 58 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 58 A C 2.428 179.800 177.584 -0.352 0.000 1.186 58 A CA 2.212 54.103 52.037 -0.243 0.000 0.620 58 A CB -0.834 18.105 19.000 -0.102 0.000 0.822 58 A HN 0.567 nan 8.150 nan 0.000 0.443 59 A N -0.377 122.010 122.820 -0.723 0.000 1.858 59 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 59 A C 1.790 179.032 177.584 -0.569 0.000 1.190 59 A CA 1.537 52.858 52.037 -1.192 0.000 0.617 59 A CB -0.455 17.714 19.000 -1.384 0.000 0.827 59 A HN 0.460 nan 8.150 nan 0.000 0.443 60 E N 0.446 120.335 120.200 -0.519 0.000 2.511 60 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 60 E C 1.202 177.722 176.600 -0.134 0.000 1.066 60 E CA 0.890 57.124 56.400 -0.277 0.000 0.871 60 E CB -0.130 29.320 29.700 -0.416 0.000 0.863 60 E HN 0.714 nan 8.360 nan 0.000 0.520 61 S N -1.382 114.257 115.700 -0.102 0.000 2.629 61 S HA 0.153 4.623 4.470 -0.000 0.000 0.236 61 S C 1.299 175.983 174.600 0.140 0.000 1.010 61 S CA 0.204 58.440 58.200 0.059 0.000 0.981 61 S CB 0.393 63.696 63.200 0.172 0.000 0.919 61 S HN 0.136 nan 8.310 nan 0.000 0.514 62 S N 1.519 117.258 115.700 0.065 0.000 4.207 62 S HA 0.187 4.657 4.470 -0.000 0.000 0.177 62 S C 1.337 175.961 174.600 0.041 0.000 0.981 62 S CA 0.635 58.892 58.200 0.097 0.000 1.097 62 S CB -0.170 63.142 63.200 0.188 0.000 1.525 62 S HN 0.554 nan 8.310 nan 0.000 0.686 63 T N -1.165 113.428 114.554 0.066 0.000 2.986 63 T HA 0.502 4.852 4.350 -0.000 0.000 0.264 63 T C 0.775 175.530 174.700 0.092 0.000 0.964 63 T CA 0.400 62.553 62.100 0.088 0.000 0.895 63 T CB 0.242 69.213 68.868 0.172 0.000 1.163 63 T HN 0.740 nan 8.240 nan 0.000 0.517 64 G N 0.224 109.045 108.800 0.035 0.000 2.509 64 G HA2 0.592 4.552 3.960 -0.000 0.000 0.328 64 G HA3 0.592 4.552 3.960 -0.000 0.000 0.328 64 G C -0.923 174.035 174.900 0.097 0.000 1.194 64 G CA -0.313 44.837 45.100 0.082 0.000 0.967 64 G HN 0.275 nan 8.290 nan 0.000 0.488 65 T N -1.507 113.138 114.554 0.151 0.000 2.645 65 T HA 0.397 4.747 4.350 -0.000 0.000 0.273 65 T C 0.780 175.639 174.700 0.264 0.000 0.960 65 T CA -0.332 61.908 62.100 0.234 0.000 1.051 65 T CB 0.770 69.728 68.868 0.149 0.000 1.366 65 T HN 0.688 nan 8.240 nan 0.000 0.536 66 W N 0.752 122.156 121.300 0.173 0.000 2.595 66 W HA 0.246 4.906 4.660 -0.000 0.000 0.257 66 W C 0.350 176.841 176.519 -0.046 0.000 1.267 66 W CA 0.666 58.058 57.345 0.079 0.000 1.300 66 W CB -1.177 28.351 29.460 0.113 0.000 1.120 66 W HN 0.533 nan 8.180 nan 0.000 0.618 67 T N 0.827 114.894 114.554 -0.813 0.000 2.883 67 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 67 T C -0.493 173.969 174.700 -0.396 0.000 1.117 67 T CA -0.373 61.281 62.100 -0.743 0.000 1.006 67 T CB 1.781 69.833 68.868 -1.361 0.000 1.191 67 T HN -0.213 nan 8.240 nan 0.000 0.508 68 T N 2.607 117.037 114.554 -0.207 0.000 2.853 68 T HA 0.433 4.783 4.350 -0.000 0.000 0.298 68 T C 0.196 174.965 174.700 0.115 0.000 0.978 68 T CA -0.355 61.736 62.100 -0.015 0.000 1.152 68 T CB 0.022 68.921 68.868 0.052 0.000 0.914 68 T HN 0.637 nan 8.240 nan 0.000 0.539 69 V N 3.147 123.090 119.914 0.048 0.000 2.513 69 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 69 V C 1.185 177.151 176.094 -0.213 0.000 1.035 69 V CA -1.185 61.060 62.300 -0.091 0.000 0.889 69 V CB 1.289 32.965 31.823 -0.245 0.000 0.988 69 V HN 1.039 nan 8.190 nan 0.000 0.440 70 W N 2.597 123.480 121.300 -0.694 0.000 2.425 70 W HA -0.103 4.557 4.660 -0.000 0.000 0.277 70 W C 1.474 177.774 176.519 -0.364 0.000 1.231 70 W CA 1.431 58.226 57.345 -0.916 0.000 1.248 70 W CB -1.738 26.812 29.460 -1.517 0.000 1.117 70 W HN 0.761 nan 8.180 nan 0.000 0.568 71 T N -0.707 113.152 114.554 -1.158 0.000 2.897 71 T HA -0.251 4.099 4.350 -0.000 0.000 0.271 71 T C 1.126 175.599 174.700 -0.378 0.000 1.084 71 T CA 1.725 63.241 62.100 -0.973 0.000 1.123 71 T CB -0.661 67.588 68.868 -1.032 0.000 0.865 71 T HN -0.060 nan 8.240 nan 0.000 0.496 72 D N 1.961 122.217 120.400 -0.240 0.000 2.190 72 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 72 D C 2.334 178.614 176.300 -0.032 0.000 0.992 72 D CA 1.353 55.297 54.000 -0.093 0.000 0.854 72 D CB -0.928 39.855 40.800 -0.028 0.000 0.936 72 D HN 0.611 nan 8.370 nan 0.000 0.462 73 G N 0.107 108.906 108.800 -0.002 0.000 2.509 73 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 73 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 73 G C 1.609 176.538 174.900 0.047 0.000 1.124 73 G CA 0.070 45.201 45.100 0.052 0.000 0.776 73 G HN 0.282 nan 8.290 nan 0.000 0.547 74 L N -0.364 120.868 121.223 0.016 0.000 2.313 74 L HA 0.158 4.498 4.340 -0.000 0.000 0.214 74 L C 1.821 178.702 176.870 0.019 0.000 1.119 74 L CA 0.586 55.440 54.840 0.023 0.000 0.809 74 L CB -0.031 42.024 42.059 -0.007 0.000 0.933 74 L HN 0.235 nan 8.230 nan 0.000 0.449 75 T N -2.469 112.095 114.554 0.018 0.000 2.678 75 T HA 0.297 4.647 4.350 -0.000 0.000 0.260 75 T C -0.419 174.337 174.700 0.093 0.000 0.932 75 T CA -0.454 61.689 62.100 0.071 0.000 1.043 75 T CB 1.868 70.772 68.868 0.059 0.000 1.413 75 T HN -0.111 nan 8.240 nan 0.000 0.568 76 S N 1.298 117.098 115.700 0.167 0.000 2.622 76 S HA 0.398 4.868 4.470 -0.000 0.000 0.283 76 S C 1.214 175.872 174.600 0.098 0.000 1.197 76 S CA -0.735 57.513 58.200 0.080 0.000 1.146 76 S CB -0.211 62.989 63.200 0.001 0.000 1.007 76 S HN 0.619 nan 8.310 nan 0.000 0.478 77 L N 2.900 124.158 121.223 0.060 0.000 2.127 77 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 77 L C 1.708 178.555 176.870 -0.037 0.000 1.089 77 L CA 1.229 56.093 54.840 0.041 0.000 0.757 77 L CB -0.291 41.755 42.059 -0.021 0.000 0.899 77 L HN 0.621 nan 8.230 nan 0.000 0.434 78 D N -0.352 120.003 120.400 -0.076 0.000 2.149 78 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 78 D C 2.193 178.402 176.300 -0.151 0.000 0.990 78 D CA 1.111 55.042 54.000 -0.114 0.000 0.839 78 D CB -0.065 40.681 40.800 -0.090 0.000 0.948 78 D HN 0.273 nan 8.370 nan 0.000 0.460 79 R N -0.720 119.646 120.500 -0.223 0.000 2.090 79 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 79 R C 1.517 177.520 176.300 -0.495 0.000 1.110 79 R CA 1.056 56.901 56.100 -0.424 0.000 0.973 79 R CB 0.048 29.937 30.300 -0.685 0.000 0.869 79 R HN 0.221 nan 8.270 nan 0.000 0.440 80 Y N 0.624 120.906 120.300 -0.031 0.000 2.535 80 Y HA 0.143 4.693 4.550 -0.000 0.000 0.266 80 Y C 0.243 176.139 175.900 -0.006 0.000 1.088 80 Y CA -0.255 57.831 58.100 -0.022 0.000 1.285 80 Y CB 0.048 38.494 38.460 -0.023 0.000 1.166 80 Y HN -0.059 nan 8.280 nan 0.000 0.525 81 K N 1.487 121.957 120.400 0.118 0.000 2.469 81 K HA 0.241 4.561 4.320 -0.000 0.000 0.274 81 K C 0.581 177.225 176.600 0.073 0.000 0.983 81 K CA 0.295 56.665 56.287 0.139 0.000 0.974 81 K CB 0.444 32.944 32.500 -0.001 0.000 0.913 81 K HN 0.154 nan 8.250 nan 0.000 0.493 82 G N 2.362 111.251 108.800 0.148 0.000 2.503 82 G HA2 0.306 4.266 3.960 -0.000 0.000 0.257 82 G HA3 0.306 4.266 3.960 -0.000 0.000 0.257 82 G C -0.848 174.025 174.900 -0.044 0.000 1.214 82 G CA -1.000 44.061 45.100 -0.066 0.000 0.839 82 G HN 0.649 nan 8.290 nan 0.000 0.559 83 R N 0.090 120.482 120.500 -0.180 0.000 2.502 83 R HA 0.305 4.645 4.340 -0.000 0.000 0.300 83 R C -1.136 175.204 176.300 0.066 0.000 0.984 83 R CA -0.638 55.407 56.100 -0.091 0.000 0.882 83 R CB 1.848 31.941 30.300 -0.345 0.000 1.180 83 R HN 0.501 nan 8.270 nan 0.000 0.444 84 C N 5.304 124.674 119.300 0.116 0.000 2.383 84 C HA 0.243 4.703 4.460 -0.000 0.000 0.350 84 C C 0.930 176.035 174.990 0.193 0.000 1.173 84 C CA -0.528 58.584 59.018 0.158 0.000 1.645 84 C CB -1.270 26.588 27.740 0.197 0.000 2.221 84 C HN 0.983 nan 8.230 nan 0.000 0.528 85 Y N 2.063 122.445 120.300 0.137 0.000 2.458 85 Y HA 0.540 5.090 4.550 -0.000 0.000 0.256 85 Y C 0.170 176.142 175.900 0.120 0.000 1.159 85 Y CA -0.532 57.625 58.100 0.096 0.000 1.261 85 Y CB -0.137 38.437 38.460 0.190 0.000 1.119 85 Y HN 0.547 nan 8.280 nan 0.000 0.524 86 D N 0.353 120.663 120.400 -0.149 0.000 2.745 86 D HA 0.449 5.089 4.640 -0.000 0.000 0.221 86 D C -1.725 174.677 176.300 0.170 0.000 1.237 86 D CA -0.404 53.587 54.000 -0.016 0.000 0.781 86 D CB 1.614 42.278 40.800 -0.226 0.000 1.575 86 D HN 0.165 nan 8.370 nan 0.000 0.482 87 I N 2.483 123.173 120.570 0.200 0.000 2.500 87 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 87 I C -0.497 175.747 176.117 0.212 0.000 1.063 87 I CA -0.635 60.781 61.300 0.193 0.000 1.062 87 I CB 1.942 39.991 38.000 0.081 0.000 1.223 87 I HN 0.218 nan 8.210 nan 0.000 0.435 88 E N 7.485 127.843 120.200 0.264 0.000 2.202 88 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 88 E C -2.546 174.198 176.600 0.241 0.000 0.951 88 E CA -1.941 54.597 56.400 0.231 0.000 0.813 88 E CB 1.642 31.485 29.700 0.239 0.000 1.151 88 E HN 0.264 nan 8.360 nan 0.000 0.398 89 P HA 0.111 nan 4.420 nan 0.000 0.281 89 P C -0.594 176.711 177.300 0.007 0.000 1.249 89 P CA -0.434 62.727 63.100 0.102 0.000 0.810 89 P CB 1.026 32.777 31.700 0.085 0.000 1.008 90 V N 4.182 124.033 119.914 -0.106 0.000 2.394 90 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 90 V C -1.799 174.256 176.094 -0.065 0.000 1.031 90 V CA -2.013 60.248 62.300 -0.065 0.000 0.881 90 V CB 1.071 32.846 31.823 -0.080 0.000 0.982 90 V HN 0.592 nan 8.190 nan 0.000 0.451 91 P HA 0.121 nan 4.420 nan 0.000 0.265 91 P C 0.869 178.153 177.300 -0.027 0.000 1.193 91 P CA 1.039 64.124 63.100 -0.024 0.000 0.765 91 P CB 0.900 32.593 31.700 -0.013 0.000 0.823 92 G N 1.546 110.330 108.800 -0.027 0.000 2.168 92 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 92 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 92 G C -0.003 174.877 174.900 -0.034 0.000 0.977 92 G CA 0.298 45.385 45.100 -0.022 0.000 0.659 92 G HN 0.621 nan 8.290 nan 0.000 0.533 93 E N -0.014 120.150 120.200 -0.060 0.000 2.224 93 E HA 0.533 4.883 4.350 -0.000 0.000 0.265 93 E C 0.339 176.859 176.600 -0.133 0.000 0.878 93 E CA -0.736 55.612 56.400 -0.087 0.000 0.759 93 E CB 1.088 30.727 29.700 -0.101 0.000 1.164 93 E HN 0.070 nan 8.360 nan 0.000 0.414 94 D N 2.111 122.446 120.400 -0.108 0.000 2.327 94 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 94 D C 0.310 176.519 176.300 -0.152 0.000 0.989 94 D CA 0.449 54.386 54.000 -0.106 0.000 0.873 94 D CB 0.447 41.221 40.800 -0.044 0.000 0.955 94 D HN 0.222 nan 8.370 nan 0.000 0.515 95 N N 0.343 118.940 118.700 -0.171 0.000 2.451 95 N HA 0.023 4.763 4.740 -0.000 0.000 0.271 95 N C -1.015 174.372 175.510 -0.205 0.000 1.410 95 N CA -0.037 52.937 53.050 -0.127 0.000 0.884 95 N CB 0.591 39.085 38.487 0.011 0.000 1.332 95 N HN -0.084 nan 8.380 nan 0.000 0.498 96 Q N 0.394 119.910 119.800 -0.473 0.000 2.353 96 Q HA 0.417 4.757 4.340 -0.000 0.000 0.268 96 Q C -1.542 174.098 176.000 -0.599 0.000 1.045 96 Q CA -0.683 54.929 55.803 -0.318 0.000 0.811 96 Q CB 1.601 30.250 28.738 -0.150 0.000 1.305 96 Q HN 0.218 nan 8.270 nan 0.000 0.447 97 Y N 1.012 121.310 120.300 -0.003 0.000 2.615 97 Y HA 0.476 5.026 4.550 -0.000 0.000 0.341 97 Y C -0.475 175.417 175.900 -0.013 0.000 1.089 97 Y CA -1.130 56.970 58.100 0.001 0.000 1.049 97 Y CB 1.294 39.748 38.460 -0.010 0.000 1.296 97 Y HN 0.414 nan 8.280 nan 0.000 0.470 98 I N 2.313 122.979 120.570 0.161 0.000 2.328 98 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 98 I C -0.126 175.964 176.117 -0.046 0.000 1.012 98 I CA -0.779 60.519 61.300 -0.002 0.000 1.195 98 I CB 0.535 38.537 38.000 0.003 0.000 1.350 98 I HN 0.715 nan 8.210 nan 0.000 0.464 99 A N 7.429 130.196 122.820 -0.088 0.000 2.276 99 A HA 0.636 4.956 4.320 -0.000 0.000 0.316 99 A C -1.185 176.322 177.584 -0.128 0.000 1.229 99 A CA -0.334 51.680 52.037 -0.039 0.000 0.851 99 A CB 0.272 19.259 19.000 -0.022 0.000 1.165 99 A HN 0.525 nan 8.150 nan 0.000 0.513 100 Y N 1.527 121.784 120.300 -0.072 0.000 2.330 100 Y HA 0.493 5.043 4.550 -0.000 0.000 0.336 100 Y C 0.174 175.975 175.900 -0.165 0.000 1.036 100 Y CA -0.370 57.631 58.100 -0.164 0.000 1.125 100 Y CB 1.822 39.942 38.460 -0.566 0.000 1.194 100 Y HN 0.394 nan 8.280 nan 0.000 0.469 101 V N 2.829 122.893 119.914 0.249 0.000 2.656 101 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 101 V C -0.463 175.760 176.094 0.215 0.000 1.051 101 V CA -1.087 61.317 62.300 0.175 0.000 0.893 101 V CB 1.715 33.559 31.823 0.035 0.000 0.999 101 V HN 0.849 nan 8.190 nan 0.000 0.426 102 A N 4.115 127.003 122.820 0.114 0.000 2.303 102 A HA 0.890 5.210 4.320 -0.000 0.000 0.320 102 A C -1.331 176.138 177.584 -0.192 0.000 1.192 102 A CA -0.331 51.732 52.037 0.043 0.000 0.821 102 A CB 0.600 19.643 19.000 0.072 0.000 1.188 102 A HN 0.725 nan 8.150 nan 0.000 0.492 106 D N 1.623 122.108 120.400 0.141 0.000 2.263 106 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 106 D C 2.026 178.360 176.300 0.056 0.000 0.971 106 D CA 1.294 55.378 54.000 0.140 0.000 0.867 106 D CB 0.033 40.973 40.800 0.232 0.000 0.929 106 D HN 0.436 nan 8.370 nan 0.000 0.492 107 L N -0.787 120.384 121.223 -0.087 0.000 2.376 107 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 107 L C 0.226 176.738 176.870 -0.597 0.000 1.133 107 L CA 0.268 54.874 54.840 -0.390 0.000 0.816 107 L CB -0.154 41.539 42.059 -0.610 0.000 0.933 107 L HN -0.111 nan 8.230 nan 0.000 0.449 108 F N -0.250 119.658 119.950 -0.069 0.000 2.422 108 F HA 0.299 4.826 4.527 -0.000 0.000 0.333 108 F C 0.678 176.509 175.800 0.051 0.000 1.095 108 F CA -1.080 56.878 58.000 -0.070 0.000 1.038 108 F CB 0.895 39.685 39.000 -0.350 0.000 1.156 108 F HN -0.175 nan 8.300 nan 0.000 0.483 109 E N 1.838 122.194 120.200 0.260 0.000 2.290 109 E HA 0.134 4.484 4.350 -0.000 0.000 0.277 109 E C -0.766 175.959 176.600 0.208 0.000 1.035 109 E CA -0.641 55.862 56.400 0.171 0.000 0.873 109 E CB 0.581 30.338 29.700 0.095 0.000 1.029 109 E HN 0.516 nan 8.360 nan 0.000 0.419 110 E N 2.435 122.702 120.200 0.112 0.000 2.502 110 E HA 0.121 4.471 4.350 -0.000 0.000 0.261 110 E C 0.924 177.294 176.600 -0.383 0.000 0.974 110 E CA 1.358 57.724 56.400 -0.058 0.000 0.936 110 E CB 0.403 30.067 29.700 -0.059 0.000 0.926 110 E HN 0.810 nan 8.360 nan 0.000 0.459 111 G N 2.529 110.680 108.800 -1.082 0.000 2.180 111 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 111 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 111 G C 0.285 174.711 174.900 -0.791 0.000 0.989 111 G CA 0.601 44.776 45.100 -1.541 0.000 0.692 111 G HN 0.554 nan 8.290 nan 0.000 0.526 112 S N -0.684 114.812 115.700 -0.339 0.000 2.601 112 S HA 0.539 5.009 4.470 -0.000 0.000 0.312 112 S C 1.412 176.158 174.600 0.244 0.000 1.107 112 S CA 0.060 58.288 58.200 0.048 0.000 1.129 112 S CB 1.413 64.650 63.200 0.061 0.000 0.982 112 S HN 0.527 nan 8.310 nan 0.000 0.469 113 V N 4.918 124.951 119.914 0.198 0.000 2.515 113 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 113 V C 2.550 178.512 176.094 -0.219 0.000 1.058 113 V CA 2.288 64.523 62.300 -0.108 0.000 1.064 113 V CB -0.915 30.546 31.823 -0.603 0.000 0.675 113 V HN 0.851 nan 8.190 nan 0.000 0.461 114 T N 0.087 114.584 114.554 -0.096 0.000 2.720 114 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 114 T C 1.922 176.690 174.700 0.114 0.000 1.037 114 T CA 1.904 64.014 62.100 0.017 0.000 1.144 114 T CB -0.440 68.484 68.868 0.094 0.000 0.864 114 T HN 0.564 nan 8.240 nan 0.000 0.444 115 N N 0.544 119.332 118.700 0.146 0.000 2.188 115 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 115 N C 2.109 177.784 175.510 0.275 0.000 1.018 115 N CA 1.048 54.209 53.050 0.185 0.000 0.858 115 N CB -0.196 38.401 38.487 0.184 0.000 0.989 115 N HN 0.401 nan 8.380 nan 0.000 0.426 116 M N -0.243 119.573 119.600 0.360 0.000 2.080 116 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 116 M C 1.528 178.029 176.300 0.336 0.000 1.068 116 M CA 1.582 57.130 55.300 0.413 0.000 1.109 116 M CB -0.188 32.577 32.600 0.276 0.000 1.342 116 M HN 0.013 nan 8.290 nan 0.000 0.405 117 F N 0.645 120.608 119.950 0.022 0.000 2.134 117 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 117 F C 2.531 178.362 175.800 0.053 0.000 1.097 117 F CA 1.808 59.815 58.000 0.011 0.000 1.264 117 F CB -1.309 37.681 39.000 -0.018 0.000 1.001 117 F HN 0.191 nan 8.300 nan 0.000 0.479 118 T N -1.103 113.602 114.554 0.251 0.000 2.759 118 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 118 T C 2.333 177.097 174.700 0.106 0.000 1.042 118 T CA 1.759 63.953 62.100 0.157 0.000 1.140 118 T CB -0.388 68.555 68.868 0.124 0.000 0.864 118 T HN 0.161 nan 8.240 nan 0.000 0.455 119 S N 0.661 116.411 115.700 0.083 0.000 2.336 119 S HA 0.132 4.602 4.470 -0.000 0.000 0.216 119 S C 2.079 176.696 174.600 0.028 0.000 1.032 119 S CA 0.632 58.838 58.200 0.010 0.000 0.973 119 S CB -0.282 62.849 63.200 -0.116 0.000 0.888 119 S HN 0.405 nan 8.310 nan 0.000 0.455 120 I N 1.715 122.282 120.570 -0.004 0.000 2.286 120 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 120 I C 1.657 177.933 176.117 0.266 0.000 1.115 120 I CA 1.169 62.506 61.300 0.063 0.000 1.392 120 I CB -0.257 37.691 38.000 -0.087 0.000 1.065 120 I HN 0.264 nan 8.210 nan 0.000 0.418 121 V N -2.933 117.073 119.914 0.154 0.000 3.159 121 V HA 0.473 4.593 4.120 -0.000 0.000 0.333 121 V C 1.585 177.771 176.094 0.153 0.000 1.424 121 V CA 0.248 62.686 62.300 0.230 0.000 1.125 121 V CB -0.327 31.395 31.823 -0.168 0.000 1.075 121 V HN 0.223 nan 8.190 nan 0.000 0.482 122 G N 1.946 110.840 108.800 0.156 0.000 2.453 122 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 122 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 122 G C 1.190 176.189 174.900 0.165 0.000 1.201 122 G CA 1.448 46.630 45.100 0.137 0.000 0.784 122 G HN 0.559 nan 8.290 nan 0.000 0.545 123 N N -0.426 118.395 118.700 0.200 0.000 2.360 123 N HA -0.002 4.738 4.740 -0.000 0.000 0.211 123 N C 2.280 177.997 175.510 0.345 0.000 1.147 123 N CA 0.891 54.089 53.050 0.247 0.000 0.866 123 N CB 0.242 38.877 38.487 0.246 0.000 1.206 123 N HN 0.287 nan 8.380 nan 0.000 0.478 124 V N -0.847 119.201 119.914 0.223 0.000 2.546 124 V HA -0.132 3.988 4.120 -0.000 0.000 0.254 124 V C 1.652 177.785 176.094 0.065 0.000 1.076 124 V CA 1.397 63.700 62.300 0.005 0.000 1.087 124 V CB -1.254 30.350 31.823 -0.364 0.000 0.674 124 V HN -0.054 nan 8.190 nan 0.000 0.470 125 F N 2.305 122.300 119.950 0.075 0.000 2.699 125 F HA 0.312 4.839 4.527 0.000 0.000 0.298 125 F C 2.253 178.172 175.800 0.199 0.000 1.154 125 F CA 1.013 59.086 58.000 0.122 0.000 1.457 125 F CB -0.642 38.421 39.000 0.105 0.000 1.106 125 F HN 0.353 nan 8.300 nan 0.000 0.585 126 G N -1.746 107.259 108.800 0.342 0.000 3.277 126 G HA2 0.071 4.031 3.960 -0.000 0.000 0.243 126 G HA3 0.071 4.031 3.960 -0.000 0.000 0.243 126 G C 0.110 175.092 174.900 0.136 0.000 1.107 126 G CA -0.192 45.033 45.100 0.208 0.000 0.771 126 G HN -0.000 nan 8.290 nan 0.000 0.544 127 F N 1.468 121.420 119.950 0.004 0.000 2.572 127 F HA 0.216 4.743 4.527 -0.000 0.000 0.370 127 F C 1.754 177.542 175.800 -0.020 0.000 1.103 127 F CA 0.118 58.103 58.000 -0.025 0.000 1.286 127 F CB 1.172 40.129 39.000 -0.072 0.000 1.105 127 F HN -0.056 nan 8.300 nan 0.000 0.583 128 K N 2.557 122.968 120.400 0.017 0.000 2.147 128 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 128 K C 1.995 178.636 176.600 0.068 0.000 1.049 128 K CA 1.178 57.476 56.287 0.018 0.000 0.936 128 K CB -0.172 32.308 32.500 -0.033 0.000 0.722 128 K HN 0.713 nan 8.250 nan 0.000 0.446 129 A N 1.320 124.221 122.820 0.136 0.000 2.178 129 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 129 A C 0.801 178.418 177.584 0.055 0.000 1.157 129 A CA 0.788 52.889 52.037 0.107 0.000 0.689 129 A CB -0.572 18.517 19.000 0.150 0.000 0.787 129 A HN 0.272 nan 8.150 nan 0.000 0.465 130 L N -6.293 114.965 121.223 0.059 0.000 2.354 130 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 130 L C 0.436 177.331 176.870 0.041 0.000 1.008 130 L CA -0.829 54.024 54.840 0.022 0.000 0.819 130 L CB 1.509 43.547 42.059 -0.034 0.000 1.339 130 L HN -0.026 nan 8.230 nan 0.000 0.420 131 R N 1.247 121.771 120.500 0.039 0.000 2.237 131 R HA 0.721 5.061 4.340 -0.000 0.000 0.195 131 R C -0.034 176.305 176.300 0.064 0.000 0.956 131 R CA 0.592 56.716 56.100 0.040 0.000 1.029 131 R CB 0.536 30.855 30.300 0.033 0.000 0.972 131 R HN 0.839 nan 8.270 nan 0.000 0.493 132 A N 0.814 123.698 122.820 0.108 0.000 2.605 132 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 132 A C -2.114 175.575 177.584 0.174 0.000 1.062 132 A CA -0.628 51.564 52.037 0.257 0.000 0.682 132 A CB 1.651 20.773 19.000 0.204 0.000 1.278 132 A HN 0.038 nan 8.150 nan 0.000 0.410 133 L N 0.582 121.926 121.223 0.201 0.000 2.513 133 L HA 0.813 5.153 4.340 -0.000 0.000 0.261 133 L C -0.736 176.052 176.870 -0.137 0.000 0.945 133 L CA -0.089 54.637 54.840 -0.189 0.000 0.848 133 L CB 1.996 43.640 42.059 -0.691 0.000 1.334 133 L HN 0.868 nan 8.230 nan 0.000 0.407 134 R N 4.074 124.591 120.500 0.027 0.000 2.538 134 R HA 0.557 4.897 4.340 -0.000 0.000 0.292 134 R C -1.866 174.538 176.300 0.172 0.000 1.008 134 R CA -0.874 55.330 56.100 0.174 0.000 0.896 134 R CB 1.672 32.037 30.300 0.110 0.000 1.187 134 R HN 0.657 nan 8.270 nan 0.000 0.440 135 L N 4.884 126.243 121.223 0.227 0.000 2.342 135 L HA 0.226 4.566 4.340 -0.000 0.000 0.285 135 L C 0.773 177.564 176.870 -0.133 0.000 1.095 135 L CA 0.556 55.346 54.840 -0.083 0.000 0.843 135 L CB 0.987 42.997 42.059 -0.082 0.000 1.201 135 L HN 0.720 nan 8.230 nan 0.000 0.445 136 E N 2.220 122.246 120.200 -0.291 0.000 2.122 136 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 136 E C -0.143 176.276 176.600 -0.302 0.000 0.977 136 E CA 0.616 56.819 56.400 -0.327 0.000 0.820 136 E CB 0.361 29.620 29.700 -0.735 0.000 0.770 136 E HN 0.703 nan 8.360 nan 0.000 0.462 137 D N -1.295 118.911 120.400 -0.324 0.000 2.622 137 D HA 0.404 5.044 4.640 -0.000 0.000 0.255 137 D C -1.556 174.809 176.300 0.109 0.000 1.246 137 D CA -0.482 53.484 54.000 -0.057 0.000 0.795 137 D CB 1.337 42.129 40.800 -0.013 0.000 1.369 137 D HN -0.157 nan 8.370 nan 0.000 0.425 138 L N 1.201 122.512 121.223 0.147 0.000 2.431 138 L HA 0.513 4.853 4.340 -0.000 0.000 0.266 138 L C -0.348 176.450 176.870 -0.121 0.000 0.978 138 L CA -0.939 53.886 54.840 -0.025 0.000 0.822 138 L CB 2.265 44.255 42.059 -0.115 0.000 1.310 138 L HN 0.195 nan 8.230 nan 0.000 0.409 139 R N 4.123 124.323 120.500 -0.501 0.000 2.230 139 R HA 0.367 4.707 4.340 -0.000 0.000 0.337 139 R C -0.962 175.127 176.300 -0.351 0.000 1.063 139 R CA -0.655 55.153 56.100 -0.486 0.000 0.935 139 R CB 0.388 30.201 30.300 -0.812 0.000 1.121 139 R HN 0.426 nan 8.270 nan 0.000 0.486 140 I N 7.813 128.182 120.570 -0.334 0.000 2.308 140 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 140 I C -1.885 174.082 176.117 -0.251 0.000 1.078 140 I CA -2.829 58.303 61.300 -0.280 0.000 1.292 140 I CB 0.871 38.656 38.000 -0.359 0.000 1.423 140 I HN 0.253 nan 8.210 nan 0.000 0.493 141 P HA 0.209 nan 4.420 nan 0.000 0.271 141 P C -2.279 175.008 177.300 -0.021 0.000 1.218 141 P CA -1.421 61.632 63.100 -0.077 0.000 0.780 141 P CB 0.563 32.242 31.700 -0.035 0.000 0.901 142 P HA -0.206 nan 4.420 nan 0.000 0.216 142 P C 1.546 178.889 177.300 0.072 0.000 1.150 142 P CA 2.291 65.407 63.100 0.026 0.000 0.843 142 P CB -0.439 31.282 31.700 0.036 0.000 0.787 143 A N -2.048 120.822 122.820 0.083 0.000 2.019 143 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 143 A C 2.170 179.871 177.584 0.196 0.000 1.164 143 A CA 1.461 53.566 52.037 0.114 0.000 0.644 143 A CB -1.633 17.426 19.000 0.098 0.000 0.805 143 A HN 0.180 nan 8.150 nan 0.000 0.449 144 Y N -0.356 119.977 120.300 0.054 0.000 2.436 144 Y HA 0.058 4.608 4.550 -0.000 0.000 0.288 144 Y C 2.275 178.319 175.900 0.240 0.000 1.112 144 Y CA 0.738 58.907 58.100 0.116 0.000 1.220 144 Y CB -0.146 38.337 38.460 0.039 0.000 1.073 144 Y HN 0.041 nan 8.280 nan 0.000 0.552 145 V N 0.805 120.788 119.914 0.114 0.000 2.332 145 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 145 V C 2.195 178.390 176.094 0.169 0.000 1.055 145 V CA 1.999 64.345 62.300 0.077 0.000 1.038 145 V CB -0.495 31.364 31.823 0.059 0.000 0.651 145 V HN 0.222 nan 8.190 nan 0.000 0.450 146 K N 0.597 121.071 120.400 0.124 0.000 2.442 146 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 146 K C 1.999 178.635 176.600 0.060 0.000 1.044 146 K CA 1.520 57.864 56.287 0.095 0.000 0.948 146 K CB -0.758 31.786 32.500 0.073 0.000 0.762 146 K HN 0.754 nan 8.250 nan 0.000 0.472 147 T N -2.137 112.434 114.554 0.029 0.000 3.129 147 T HA 0.115 4.465 4.350 -0.000 0.000 0.251 147 T C 0.416 174.914 174.700 -0.338 0.000 1.117 147 T CA -0.228 61.778 62.100 -0.158 0.000 1.034 147 T CB -0.235 68.476 68.868 -0.262 0.000 0.968 147 T HN -0.170 nan 8.240 nan 0.000 0.526 148 F N 0.142 120.005 119.950 -0.145 0.000 2.450 148 F HA 0.564 5.091 4.527 -0.000 0.000 0.332 148 F C 1.258 177.014 175.800 -0.073 0.000 1.093 148 F CA -1.490 56.436 58.000 -0.122 0.000 1.003 148 F CB 1.676 40.589 39.000 -0.146 0.000 1.151 148 F HN -0.275 nan 8.300 nan 0.000 0.474 149 V N 1.897 121.866 119.914 0.092 0.000 2.427 149 V HA 0.066 4.186 4.120 -0.000 0.000 0.248 149 V C 1.306 177.425 176.094 0.040 0.000 1.051 149 V CA 1.505 63.826 62.300 0.035 0.000 1.048 149 V CB -1.215 30.608 31.823 0.000 0.000 0.666 149 V HN 1.150 nan 8.190 nan 0.000 0.456 153 H N -1.109 117.936 119.070 -0.041 0.000 2.006 153 H HA 0.545 5.101 4.556 -0.000 0.000 0.189 153 H C 0.791 176.108 175.328 -0.018 0.000 0.887 153 H CA 0.593 56.627 56.048 -0.023 0.000 0.958 153 H CB 0.469 30.220 29.762 -0.017 0.000 1.163 153 H HN 0.348 nan 8.280 nan 0.000 0.364 154 G N 0.686 109.544 108.800 0.097 0.000 2.699 154 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 154 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 154 G C 0.679 175.624 174.900 0.074 0.000 1.301 154 G CA -0.206 44.920 45.100 0.043 0.000 0.816 154 G HN 0.233 nan 8.290 nan 0.000 0.595 155 I N 0.410 121.011 120.570 0.052 0.000 2.087 155 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 155 I C 3.010 179.178 176.117 0.085 0.000 1.054 155 I CA 2.624 63.965 61.300 0.068 0.000 1.311 155 I CB -0.407 37.621 38.000 0.048 0.000 1.024 155 I HN 0.695 nan 8.210 nan 0.000 0.402 156 Q N 0.230 120.080 119.800 0.084 0.000 2.061 156 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 156 Q C 2.285 178.355 176.000 0.115 0.000 0.984 156 Q CA 1.725 57.591 55.803 0.106 0.000 0.846 156 Q CB -0.531 28.260 28.738 0.089 0.000 0.902 156 Q HN 0.374 nan 8.270 nan 0.000 0.421 157 V N 0.807 120.784 119.914 0.104 0.000 2.407 157 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 157 V C 2.200 178.339 176.094 0.075 0.000 1.055 157 V CA 2.074 64.439 62.300 0.108 0.000 1.049 157 V CB -0.598 31.315 31.823 0.150 0.000 0.662 157 V HN 0.449 nan 8.190 nan 0.000 0.455 158 E N 0.341 120.585 120.200 0.073 0.000 2.051 158 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 158 E C 2.476 179.092 176.600 0.026 0.000 0.991 158 E CA 1.401 57.826 56.400 0.042 0.000 0.799 158 E CB -0.081 29.678 29.700 0.099 0.000 0.748 158 E HN 0.512 nan 8.360 nan 0.000 0.449 159 R N 0.291 120.806 120.500 0.025 0.000 2.096 159 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 159 R C 1.931 178.133 176.300 -0.165 0.000 1.127 159 R CA 1.488 57.522 56.100 -0.109 0.000 0.968 159 R CB -0.127 30.148 30.300 -0.042 0.000 0.861 159 R HN 0.262 nan 8.270 nan 0.000 0.440 160 D N 0.349 120.787 120.400 0.064 0.000 2.178 160 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 160 D C 1.708 178.043 176.300 0.058 0.000 0.974 160 D CA 1.038 55.127 54.000 0.149 0.000 0.841 160 D CB 0.061 40.962 40.800 0.168 0.000 0.953 160 D HN 0.118 nan 8.370 nan 0.000 0.478 161 K N 0.288 120.695 120.400 0.012 0.000 2.103 161 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 161 K C 2.212 178.804 176.600 -0.014 0.000 1.052 161 K CA 0.374 56.657 56.287 -0.007 0.000 0.945 161 K CB -0.079 32.389 32.500 -0.054 0.000 0.722 161 K HN 0.242 nan 8.250 nan 0.000 0.443 162 L N 0.521 121.719 121.223 -0.041 0.000 2.418 162 L HA 0.009 4.349 4.340 -0.000 0.000 0.218 162 L C 0.279 177.077 176.870 -0.120 0.000 1.125 162 L CA -0.025 54.781 54.840 -0.058 0.000 0.835 162 L CB -0.577 41.453 42.059 -0.049 0.000 0.953 162 L HN 0.262 nan 8.230 nan 0.000 0.454 163 N N 1.316 119.907 118.700 -0.181 0.000 2.756 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 163 N C -0.628 174.648 175.510 -0.390 0.000 1.062 163 N CA 0.761 53.695 53.050 -0.194 0.000 0.696 163 N CB -0.829 37.656 38.487 -0.003 0.000 0.946 163 N HN 0.346 nan 8.380 nan 0.000 0.548 164 K N 1.178 121.133 120.400 -0.742 0.000 2.426 164 K HA 0.494 4.814 4.320 -0.000 0.000 0.254 164 K C -1.105 175.037 176.600 -0.763 0.000 0.936 164 K CA -0.526 55.439 56.287 -0.536 0.000 0.801 164 K CB 1.250 33.576 32.500 -0.291 0.000 1.139 164 K HN 0.153 nan 8.250 nan 0.000 0.424 165 Y N -0.807 119.501 120.300 0.013 0.000 2.597 165 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 165 Y C 1.034 176.944 175.900 0.017 0.000 1.097 165 Y CA -0.737 57.374 58.100 0.019 0.000 1.037 165 Y CB 2.406 40.878 38.460 0.019 0.000 1.305 165 Y HN 0.735 nan 8.280 nan 0.000 0.463 166 G N 1.049 109.965 108.800 0.194 0.000 2.176 166 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 166 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 166 G C -0.186 174.762 174.900 0.079 0.000 0.979 166 G CA 0.328 45.497 45.100 0.115 0.000 0.641 166 G HN 0.925 nan 8.290 nan 0.000 0.530 167 R N -1.268 119.273 120.500 0.068 0.000 2.712 167 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 167 R C 0.345 176.671 176.300 0.043 0.000 1.032 167 R CA -0.474 55.657 56.100 0.052 0.000 0.874 167 R CB 0.167 30.490 30.300 0.039 0.000 1.256 167 R HN 0.953 nan 8.270 nan 0.000 0.468 168 G N 1.259 110.088 108.800 0.047 0.000 2.594 168 G HA2 0.378 4.338 3.960 -0.000 0.000 0.243 168 G HA3 0.378 4.338 3.960 -0.000 0.000 0.243 168 G C -0.205 174.707 174.900 0.019 0.000 1.229 168 G CA -0.884 44.238 45.100 0.037 0.000 0.843 168 G HN 0.369 nan 8.290 nan 0.000 0.578 169 L N -0.180 121.051 121.223 0.014 0.000 2.379 169 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 169 L C 0.063 176.958 176.870 0.041 0.000 1.084 169 L CA -0.576 54.269 54.840 0.009 0.000 0.802 169 L CB 1.251 43.360 42.059 0.084 0.000 1.175 169 L HN 0.215 nan 8.230 nan 0.000 0.448 170 L N 1.266 122.500 121.223 0.018 0.000 2.333 170 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 170 L C 0.268 177.204 176.870 0.109 0.000 1.004 170 L CA -0.306 54.583 54.840 0.082 0.000 0.820 170 L CB 1.742 43.833 42.059 0.053 0.000 1.247 170 L HN 0.686 nan 8.230 nan 0.000 0.416 171 G N 0.805 109.689 108.800 0.141 0.000 3.013 171 G HA2 0.653 4.613 3.960 -0.000 0.000 0.278 171 G HA3 0.653 4.613 3.960 -0.000 0.000 0.278 171 G C -1.766 173.157 174.900 0.040 0.000 1.353 171 G CA -0.535 44.621 45.100 0.095 0.000 1.043 171 G HN 0.690 nan 8.290 nan 0.000 0.523 172 C N -0.105 119.162 119.300 -0.055 0.000 3.135 172 C HA 0.605 5.065 4.460 -0.000 0.000 0.428 172 C C -0.322 174.622 174.990 -0.076 0.000 0.972 172 C CA -0.524 58.480 59.018 -0.023 0.000 1.218 172 C CB 0.376 28.130 27.740 0.023 0.000 1.595 172 C HN 0.836 nan 8.230 nan 0.000 0.576 173 T N 7.146 121.680 114.554 -0.034 0.000 2.780 173 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 173 T C 0.558 175.254 174.700 -0.007 0.000 0.949 173 T CA -0.244 61.849 62.100 -0.012 0.000 1.074 173 T CB 0.377 69.272 68.868 0.045 0.000 0.910 173 T HN 0.578 nan 8.240 nan 0.000 0.501 174 I N 3.861 124.415 120.570 -0.027 0.000 2.754 174 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 174 I C 0.668 176.764 176.117 -0.035 0.000 1.166 174 I CA 0.077 61.302 61.300 -0.126 0.000 1.417 174 I CB 0.141 37.840 38.000 -0.503 0.000 1.382 174 I HN 0.466 nan 8.210 nan 0.000 0.588 175 K N 5.810 126.187 120.400 -0.037 0.000 2.482 175 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 175 K C -2.473 174.133 176.600 0.009 0.000 0.969 175 K CA -1.586 54.713 56.287 0.019 0.000 0.842 175 K CB 1.587 34.108 32.500 0.036 0.000 1.359 175 K HN 0.301 nan 8.250 nan 0.000 0.441 176 P HA 0.115 nan 4.420 nan 0.000 0.270 176 P C 0.293 177.626 177.300 0.055 0.000 1.223 176 P CA -0.116 63.000 63.100 0.027 0.000 0.785 176 P CB 0.899 32.597 31.700 -0.003 0.000 0.923 177 K N 0.211 120.641 120.400 0.050 0.000 2.015 177 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 177 K C 0.866 177.523 176.600 0.095 0.000 1.052 177 K CA 1.371 57.706 56.287 0.079 0.000 0.937 177 K CB -0.327 32.203 32.500 0.049 0.000 0.719 177 K HN 0.412 nan 8.250 nan 0.000 0.446 178 L N -2.462 118.747 121.223 -0.023 0.000 2.309 178 L HA 0.419 4.759 4.340 -0.000 0.000 0.261 178 L C 0.815 177.367 176.870 -0.530 0.000 1.021 178 L CA -0.317 54.391 54.840 -0.221 0.000 0.823 178 L CB 2.176 44.145 42.059 -0.151 0.000 1.366 178 L HN 0.508 nan 8.230 nan 0.000 0.423 179 G N 0.675 108.675 108.800 -1.333 0.000 2.218 179 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 179 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 179 G C -0.168 174.519 174.900 -0.355 0.000 0.994 179 G CA -0.514 44.064 45.100 -0.871 0.000 0.637 179 G HN 0.300 nan 8.290 nan 0.000 0.505 180 L N 2.396 123.554 121.223 -0.108 0.000 2.350 180 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 180 L C 1.490 178.542 176.870 0.303 0.000 1.099 180 L CA -0.065 54.867 54.840 0.154 0.000 0.808 180 L CB 1.464 43.700 42.059 0.295 0.000 1.149 180 L HN 0.461 nan 8.230 nan 0.000 0.442 181 S N 1.642 117.477 115.700 0.225 0.000 2.624 181 S HA 0.312 4.782 4.470 -0.000 0.000 0.263 181 S C 1.055 175.782 174.600 0.211 0.000 1.287 181 S CA -0.128 58.199 58.200 0.210 0.000 0.990 181 S CB 1.519 64.787 63.200 0.114 0.000 0.950 181 S HN 0.700 nan 8.310 nan 0.000 0.561 182 A N 1.331 124.262 122.820 0.186 0.000 1.883 182 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 182 A C 2.174 179.839 177.584 0.134 0.000 1.186 182 A CA 1.921 54.108 52.037 0.252 0.000 0.624 182 A CB -1.056 18.174 19.000 0.384 0.000 0.822 182 A HN 0.960 nan 8.150 nan 0.000 0.444 183 K N -0.643 119.601 120.400 -0.260 0.000 2.097 183 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 183 K C 1.613 178.061 176.600 -0.255 0.000 1.049 183 K CA 1.477 57.314 56.287 -0.750 0.000 0.933 183 K CB -0.169 31.800 32.500 -0.885 0.000 0.717 183 K HN 0.399 nan 8.250 nan 0.000 0.442 184 N N -0.156 118.502 118.700 -0.071 0.000 2.309 184 N HA -0.149 4.591 4.740 -0.000 0.000 0.182 184 N C 1.429 176.977 175.510 0.063 0.000 1.018 184 N CA 0.866 53.917 53.050 0.002 0.000 0.876 184 N CB -0.221 38.289 38.487 0.038 0.000 0.972 184 N HN 0.253 nan 8.380 nan 0.000 0.434 185 Y N 1.171 121.476 120.300 0.008 0.000 2.163 185 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 185 Y C 2.433 178.337 175.900 0.007 0.000 1.136 185 Y CA 1.754 59.879 58.100 0.042 0.000 1.147 185 Y CB -0.624 37.893 38.460 0.095 0.000 0.987 185 Y HN 0.052 nan 8.280 nan 0.000 0.509 186 G N -0.564 108.330 108.800 0.157 0.000 2.422 186 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 186 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 186 G C 1.750 176.685 174.900 0.059 0.000 1.140 186 G CA 0.812 45.967 45.100 0.092 0.000 0.775 186 G HN 0.351 nan 8.290 nan 0.000 0.545 187 R N 0.565 121.078 120.500 0.023 0.000 2.073 187 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 187 R C 2.772 179.106 176.300 0.056 0.000 1.134 187 R CA 1.609 57.742 56.100 0.055 0.000 0.952 187 R CB -0.439 29.865 30.300 0.006 0.000 0.850 187 R HN 0.240 nan 8.270 nan 0.000 0.433 188 A N 0.367 123.176 122.820 -0.018 0.000 1.930 188 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 188 A C 2.276 179.822 177.584 -0.063 0.000 1.175 188 A CA 1.465 53.465 52.037 -0.062 0.000 0.627 188 A CB -0.452 18.467 19.000 -0.135 0.000 0.815 188 A HN 0.240 nan 8.150 nan 0.000 0.443 189 V N -1.085 118.793 119.914 -0.059 0.000 2.343 189 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 189 V C 2.383 178.496 176.094 0.031 0.000 1.051 189 V CA 2.118 64.404 62.300 -0.023 0.000 1.036 189 V CB -1.040 30.739 31.823 -0.074 0.000 0.654 189 V HN 0.750 nan 8.190 nan 0.000 0.451 190 Y N 1.570 121.850 120.300 -0.033 0.000 2.145 190 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 190 Y C 2.538 178.430 175.900 -0.012 0.000 1.145 190 Y CA 1.890 59.982 58.100 -0.014 0.000 1.148 190 Y CB -0.394 38.063 38.460 -0.005 0.000 0.981 190 Y HN 0.255 nan 8.280 nan 0.000 0.507 191 E N -0.384 119.582 120.200 -0.390 0.000 2.153 191 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 191 E C 2.468 178.902 176.600 -0.276 0.000 0.988 191 E CA 1.321 57.455 56.400 -0.444 0.000 0.811 191 E CB -0.846 28.735 29.700 -0.199 0.000 0.746 191 E HN 0.555 nan 8.360 nan 0.000 0.466 192 C N 0.492 119.696 119.300 -0.161 0.000 2.508 192 C HA -0.032 4.428 4.460 -0.000 0.000 0.280 192 C C 2.868 177.797 174.990 -0.102 0.000 1.262 192 C CA 0.236 59.193 59.018 -0.101 0.000 1.706 192 C CB -1.131 26.578 27.740 -0.052 0.000 2.078 192 C HN 0.361 nan 8.230 nan 0.000 0.480 193 L N 1.411 122.585 121.223 -0.081 0.000 2.079 193 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 193 L C 2.884 179.706 176.870 -0.081 0.000 1.081 193 L CA 1.858 56.665 54.840 -0.056 0.000 0.752 193 L CB -0.764 41.296 42.059 0.002 0.000 0.896 193 L HN 0.499 nan 8.230 nan 0.000 0.433 194 R N 0.498 120.905 120.500 -0.155 0.000 2.237 194 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 194 R C 1.846 178.075 176.300 -0.117 0.000 1.080 194 R CA 1.270 57.283 56.100 -0.145 0.000 0.995 194 R CB -0.637 29.474 30.300 -0.316 0.000 0.875 194 R HN 0.262 nan 8.270 nan 0.000 0.462 195 G N -0.668 108.055 108.800 -0.129 0.000 2.985 195 G HA2 0.270 4.230 3.960 -0.000 0.000 0.209 195 G HA3 0.270 4.230 3.960 -0.000 0.000 0.209 195 G C 0.860 175.714 174.900 -0.076 0.000 1.165 195 G CA 0.246 45.286 45.100 -0.100 0.000 0.776 195 G HN 0.576 nan 8.290 nan 0.000 0.541 196 G N -0.715 108.043 108.800 -0.070 0.000 2.318 196 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.172 196 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.172 196 G C 0.272 175.129 174.900 -0.072 0.000 1.002 196 G CA -0.398 44.665 45.100 -0.062 0.000 0.697 196 G HN 0.305 nan 8.290 nan 0.000 0.483 197 L N 1.692 122.870 121.223 -0.074 0.000 2.397 197 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 197 L C 1.074 177.867 176.870 -0.128 0.000 1.148 197 L CA -0.624 54.172 54.840 -0.074 0.000 0.825 197 L CB 0.693 42.728 42.059 -0.041 0.000 1.117 197 L HN 0.036 nan 8.230 nan 0.000 0.456 198 D N 1.939 122.207 120.400 -0.220 0.000 2.137 198 D HA 0.013 4.653 4.640 -0.000 0.000 0.202 198 D C -0.004 175.969 176.300 -0.546 0.000 0.970 198 D CA 1.577 55.290 54.000 -0.477 0.000 0.837 198 D CB 0.274 40.620 40.800 -0.756 0.000 0.981 198 D HN 0.158 nan 8.370 nan 0.000 0.475 199 F N -0.359 119.561 119.950 -0.050 0.000 2.640 199 F HA 0.389 4.916 4.527 -0.000 0.000 0.324 199 F C 0.624 176.287 175.800 -0.229 0.000 1.077 199 F CA -0.968 56.944 58.000 -0.147 0.000 0.965 199 F CB 1.651 40.516 39.000 -0.226 0.000 1.351 199 F HN -0.318 nan 8.300 nan 0.000 0.487 203 D N 0.954 121.495 120.400 0.234 0.000 2.368 203 D HA -0.004 4.636 4.640 -0.000 0.000 0.240 203 D C 1.507 177.811 176.300 0.007 0.000 1.169 203 D CA -0.004 54.065 54.000 0.114 0.000 0.906 203 D CB 1.072 41.949 40.800 0.128 0.000 1.187 203 D HN 0.404 nan 8.370 nan 0.000 0.435 204 E N 2.303 122.393 120.200 -0.183 0.000 2.130 204 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 204 E C 0.775 177.274 176.600 -0.169 0.000 0.998 204 E CA 1.316 57.487 56.400 -0.382 0.000 0.806 204 E CB -0.493 28.592 29.700 -1.024 0.000 0.738 204 E HN 0.512 nan 8.360 nan 0.000 0.459 205 N N 1.073 119.724 118.700 -0.082 0.000 2.398 205 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 205 N C 0.102 175.646 175.510 0.056 0.000 1.122 205 N CA 0.012 53.054 53.050 -0.013 0.000 0.866 205 N CB 0.024 38.516 38.487 0.008 0.000 0.970 205 N HN -0.026 nan 8.380 nan 0.000 0.462 206 V N 1.893 121.854 119.914 0.078 0.000 2.372 206 V HA 0.179 4.299 4.120 -0.000 0.000 0.261 206 V C 0.290 176.431 176.094 0.078 0.000 1.055 206 V CA -0.207 62.161 62.300 0.114 0.000 0.930 206 V CB -0.343 31.555 31.823 0.126 0.000 1.031 206 V HN 0.313 nan 8.190 nan 0.000 0.479 207 N N 2.617 121.349 118.700 0.053 0.000 3.039 207 N HA 0.239 4.979 4.740 -0.000 0.000 0.188 207 N C -0.177 175.367 175.510 0.056 0.000 1.310 207 N CA -0.335 52.742 53.050 0.046 0.000 1.111 207 N CB 0.599 39.087 38.487 0.002 0.000 1.311 207 N HN 0.489 nan 8.380 nan 0.000 0.490 208 S N 0.255 115.958 115.700 0.005 0.000 2.736 208 S HA 0.441 4.911 4.470 -0.000 0.000 0.285 208 S C -1.759 172.762 174.600 -0.132 0.000 1.163 208 S CA -0.421 57.782 58.200 0.004 0.000 1.025 208 S CB 1.134 64.440 63.200 0.178 0.000 1.030 208 S HN 0.249 nan 8.310 nan 0.000 0.486 209 Q N 3.316 122.914 119.800 -0.338 0.000 2.544 209 Q HA 0.489 4.829 4.340 -0.000 0.000 0.291 209 Q C -2.124 173.581 176.000 -0.491 0.000 1.068 209 Q CA -1.767 53.756 55.803 -0.466 0.000 0.785 209 Q CB 1.345 29.627 28.738 -0.761 0.000 1.481 209 Q HN 0.248 nan 8.270 nan 0.000 0.430 210 P HA -0.187 nan 4.420 nan 0.000 0.216 210 P C 0.615 177.844 177.300 -0.118 0.000 1.153 210 P CA 1.417 64.430 63.100 -0.145 0.000 0.858 210 P CB 0.036 31.725 31.700 -0.018 0.000 0.789 211 F N -2.362 117.601 119.950 0.021 0.000 2.604 211 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 211 F C 0.917 176.734 175.800 0.028 0.000 1.131 211 F CA 0.187 58.203 58.000 0.026 0.000 1.457 211 F CB -0.673 38.347 39.000 0.033 0.000 1.095 211 F HN -0.160 nan 8.300 nan 0.000 0.574 212 M N 1.255 120.627 119.600 -0.379 0.000 2.387 212 M HA 0.314 4.794 4.480 -0.000 0.000 0.215 212 M C -1.484 174.663 176.300 -0.254 0.000 0.973 212 M CA -0.500 54.699 55.300 -0.170 0.000 0.924 212 M CB 0.942 33.562 32.600 0.033 0.000 2.471 212 M HN -0.200 nan 8.290 nan 0.000 0.445 213 R N 3.828 124.232 120.500 -0.160 0.000 2.490 213 R HA 0.250 4.590 4.340 -0.000 0.000 0.278 213 R C 1.111 177.320 176.300 -0.152 0.000 1.069 213 R CA -0.174 55.823 56.100 -0.172 0.000 1.080 213 R CB 0.583 30.751 30.300 -0.219 0.000 1.030 213 R HN 0.955 nan 8.270 nan 0.000 0.491 214 W N 4.593 125.789 121.300 -0.173 0.000 2.318 214 W HA -0.223 4.437 4.660 0.000 0.000 0.313 214 W C 1.162 177.498 176.519 -0.305 0.000 1.221 214 W CA 0.923 58.143 57.345 -0.209 0.000 1.266 214 W CB -0.537 28.726 29.460 -0.328 0.000 1.150 214 W HN 0.580 nan 8.180 nan 0.000 0.496 215 R N 1.036 120.638 120.500 -1.497 0.000 2.120 215 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 215 R C 1.875 177.884 176.300 -0.485 0.000 1.123 215 R CA 2.114 57.437 56.100 -1.295 0.000 0.975 215 R CB -0.389 28.984 30.300 -1.546 0.000 0.866 215 R HN 0.035 nan 8.270 nan 0.000 0.446 216 D N -0.206 119.980 120.400 -0.358 0.000 2.117 216 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 216 D C 1.852 178.160 176.300 0.013 0.000 0.982 216 D CA 1.022 54.912 54.000 -0.183 0.000 0.828 216 D CB -0.198 40.571 40.800 -0.051 0.000 0.967 216 D HN 0.257 nan 8.370 nan 0.000 0.464 217 R N -0.230 120.350 120.500 0.135 0.000 2.073 217 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 217 R C 2.237 178.740 176.300 0.340 0.000 1.134 217 R CA 0.982 57.243 56.100 0.270 0.000 0.952 217 R CB -0.327 30.099 30.300 0.209 0.000 0.850 217 R HN 0.024 nan 8.270 nan 0.000 0.433 218 F N 0.750 120.738 119.950 0.064 0.000 2.126 218 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 218 F C 2.095 177.906 175.800 0.017 0.000 1.096 218 F CA 1.007 59.062 58.000 0.092 0.000 1.255 218 F CB -0.709 38.395 39.000 0.174 0.000 0.997 218 F HN 0.061 nan 8.300 nan 0.000 0.479 219 L N -1.467 119.820 121.223 0.107 0.000 2.027 219 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 219 L C 2.266 179.100 176.870 -0.060 0.000 1.074 219 L CA 1.591 56.392 54.840 -0.064 0.000 0.745 219 L CB -1.046 40.840 42.059 -0.288 0.000 0.898 219 L HN -0.039 nan 8.230 nan 0.000 0.433 220 F N -1.477 118.510 119.950 0.061 0.000 2.234 220 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 220 F C 2.408 178.217 175.800 0.015 0.000 1.087 220 F CA 0.862 58.886 58.000 0.041 0.000 1.340 220 F CB -1.058 37.974 39.000 0.054 0.000 1.031 220 F HN -0.172 nan 8.300 nan 0.000 0.500 221 V N -0.320 119.695 119.914 0.167 0.000 2.427 221 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 221 V C 2.557 178.620 176.094 -0.052 0.000 1.051 221 V CA 1.502 63.795 62.300 -0.012 0.000 1.048 221 V CB -1.230 30.490 31.823 -0.172 0.000 0.666 221 V HN 0.329 nan 8.190 nan 0.000 0.456 222 A N -0.452 122.352 122.820 -0.026 0.000 1.908 222 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 222 A C 2.286 179.827 177.584 -0.072 0.000 1.181 222 A CA 2.073 54.043 52.037 -0.112 0.000 0.627 222 A CB -0.496 18.530 19.000 0.043 0.000 0.818 222 A HN 0.600 nan 8.150 nan 0.000 0.445 223 E N -0.269 119.978 120.200 0.079 0.000 2.077 223 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 223 E C 2.206 178.845 176.600 0.066 0.000 0.989 223 E CA 0.993 57.469 56.400 0.127 0.000 0.800 223 E CB -0.235 29.552 29.700 0.144 0.000 0.746 223 E HN 0.549 nan 8.360 nan 0.000 0.452 224 A N 1.121 123.969 122.820 0.048 0.000 1.902 224 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 224 A C 2.152 179.777 177.584 0.070 0.000 1.181 224 A CA 1.269 53.350 52.037 0.073 0.000 0.623 224 A CB -0.617 18.440 19.000 0.095 0.000 0.818 224 A HN 0.300 nan 8.150 nan 0.000 0.443 225 I N -1.735 118.802 120.570 -0.056 0.000 2.127 225 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 225 I C 2.412 178.493 176.117 -0.059 0.000 1.075 225 I CA 1.591 62.822 61.300 -0.116 0.000 1.334 225 I CB -0.521 37.285 38.000 -0.323 0.000 1.040 225 I HN 0.383 nan 8.210 nan 0.000 0.405 226 Y N 0.865 121.205 120.300 0.068 0.000 2.224 226 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 226 Y C 2.553 178.479 175.900 0.043 0.000 1.146 226 Y CA 1.163 59.293 58.100 0.049 0.000 1.182 226 Y CB -0.794 37.688 38.460 0.035 0.000 0.983 226 Y HN 0.133 nan 8.280 nan 0.000 0.524 227 K N 0.186 120.684 120.400 0.164 0.000 2.025 227 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 227 K C 2.316 179.021 176.600 0.174 0.000 1.049 227 K CA 1.187 57.520 56.287 0.076 0.000 0.933 227 K CB -0.270 32.138 32.500 -0.152 0.000 0.714 227 K HN 0.204 nan 8.250 nan 0.000 0.438 228 A N 1.075 124.051 122.820 0.260 0.000 1.933 228 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 228 A C 2.090 179.759 177.584 0.142 0.000 1.175 228 A CA 1.680 53.870 52.037 0.255 0.000 0.628 228 A CB -0.605 18.516 19.000 0.201 0.000 0.814 228 A HN 0.585 nan 8.150 nan 0.000 0.444 229 Q N -0.550 119.327 119.800 0.129 0.000 2.079 229 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 229 Q C 2.130 178.189 176.000 0.098 0.000 0.974 229 Q CA 1.510 57.376 55.803 0.104 0.000 0.840 229 Q CB -0.343 28.477 28.738 0.136 0.000 0.898 229 Q HN 0.581 nan 8.270 nan 0.000 0.430 230 A N 0.629 123.517 122.820 0.113 0.000 1.969 230 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 230 A C 1.869 179.497 177.584 0.073 0.000 1.169 230 A CA 1.561 53.647 52.037 0.083 0.000 0.635 230 A CB -0.543 18.503 19.000 0.076 0.000 0.810 230 A HN 0.617 nan 8.150 nan 0.000 0.445 231 E N -0.458 119.800 120.200 0.095 0.000 2.076 231 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 231 E C 2.029 178.668 176.600 0.064 0.000 0.979 231 E CA 1.621 58.077 56.400 0.092 0.000 0.807 231 E CB -0.024 29.767 29.700 0.152 0.000 0.761 231 E HN 0.723 nan 8.360 nan 0.000 0.454 232 T N -3.813 110.775 114.554 0.057 0.000 3.044 232 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 232 T C 1.539 176.254 174.700 0.025 0.000 1.073 232 T CA 0.715 62.834 62.100 0.032 0.000 1.125 232 T CB 0.488 69.366 68.868 0.017 0.000 0.908 232 T HN 0.310 nan 8.240 nan 0.000 0.480 233 G N 1.216 110.036 108.800 0.032 0.000 2.159 233 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.256 233 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.256 233 G C -0.281 174.630 174.900 0.018 0.000 0.977 233 G CA 0.193 45.309 45.100 0.027 0.000 0.652 233 G HN 0.683 nan 8.290 nan 0.000 0.531 234 E N -0.376 119.830 120.200 0.011 0.000 2.212 234 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 234 E C 0.145 176.740 176.600 -0.008 0.000 0.902 234 E CA -1.097 55.297 56.400 -0.010 0.000 0.779 234 E CB 2.645 32.325 29.700 -0.034 0.000 1.172 234 E HN 0.062 nan 8.360 nan 0.000 0.409 235 V N 3.553 123.455 119.914 -0.020 0.000 2.599 235 V HA -0.006 4.114 4.120 -0.000 0.000 0.300 235 V C 0.272 176.339 176.094 -0.044 0.000 1.034 235 V CA 0.454 62.750 62.300 -0.007 0.000 1.115 235 V CB 0.084 31.901 31.823 -0.010 0.000 0.934 235 V HN 0.517 nan 8.190 nan 0.000 0.485 236 K N 2.903 123.304 120.400 0.001 0.000 2.340 236 K HA 0.846 5.166 4.320 -0.000 0.000 0.244 236 K C 0.007 176.651 176.600 0.073 0.000 0.973 236 K CA -0.415 55.866 56.287 -0.010 0.000 0.828 236 K CB 2.359 34.867 32.500 0.014 0.000 1.226 236 K HN 0.863 nan 8.250 nan 0.000 0.437 237 G N -0.116 108.787 108.800 0.171 0.000 2.677 237 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 237 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 237 G C -2.051 173.049 174.900 0.334 0.000 1.435 237 G CA -0.427 44.865 45.100 0.320 0.000 0.826 237 G HN 0.630 nan 8.290 nan 0.000 0.491 238 H N -0.342 118.789 119.070 0.101 0.000 3.096 238 H HA 0.497 5.053 4.556 -0.000 0.000 0.335 238 H C -1.249 174.077 175.328 -0.002 0.000 0.990 238 H CA -0.786 55.244 56.048 -0.030 0.000 1.393 238 H CB 0.748 30.493 29.762 -0.029 0.000 1.742 238 H HN 0.412 nan 8.280 nan 0.000 0.501 239 Y N 5.479 125.508 120.300 -0.451 0.000 2.730 239 Y HA 0.110 4.660 4.550 -0.000 0.000 0.354 239 Y C 0.221 175.983 175.900 -0.230 0.000 1.139 239 Y CA -0.537 57.368 58.100 -0.325 0.000 1.516 239 Y CB -0.616 37.641 38.460 -0.339 0.000 1.204 239 Y HN 0.445 nan 8.280 nan 0.000 0.520 240 L N 4.364 125.585 121.223 -0.004 0.000 2.313 240 L HA 0.176 4.516 4.340 -0.000 0.000 0.282 240 L C 0.642 177.505 176.870 -0.012 0.000 1.092 240 L CA -0.344 54.402 54.840 -0.156 0.000 0.831 240 L CB 0.382 41.966 42.059 -0.792 0.000 1.159 240 L HN 0.553 nan 8.230 nan 0.000 0.442 241 N N 2.275 121.054 118.700 0.132 0.000 2.452 241 N HA 0.114 4.854 4.740 -0.000 0.000 0.266 241 N C 0.358 176.005 175.510 0.228 0.000 1.175 241 N CA 0.146 53.303 53.050 0.178 0.000 0.945 241 N CB 1.741 40.322 38.487 0.157 0.000 1.063 241 N HN 0.719 nan 8.380 nan 0.000 0.472 242 A N 2.630 125.537 122.820 0.145 0.000 2.348 242 A HA 0.111 4.431 4.320 -0.000 0.000 0.224 242 A C 0.662 178.258 177.584 0.020 0.000 1.227 242 A CA -0.095 51.966 52.037 0.040 0.000 0.885 242 A CB -0.117 18.873 19.000 -0.016 0.000 0.933 242 A HN 0.555 nan 8.150 nan 0.000 0.506 243 T N 1.948 116.577 114.554 0.126 0.000 2.871 243 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 243 T C 0.249 174.950 174.700 0.002 0.000 0.998 243 T CA 0.982 63.163 62.100 0.135 0.000 1.162 243 T CB 0.594 69.484 68.868 0.036 0.000 0.947 243 T HN 0.698 nan 8.240 nan 0.000 0.536 244 A N 2.575 125.388 122.820 -0.012 0.000 2.567 244 A HA 0.815 5.135 4.320 -0.000 0.000 0.289 244 A C 1.323 178.879 177.584 -0.047 0.000 1.177 244 A CA -0.289 51.706 52.037 -0.069 0.000 0.694 244 A CB 0.630 19.542 19.000 -0.147 0.000 1.292 244 A HN 0.744 nan 8.150 nan 0.000 0.425 245 G N -0.808 107.959 108.800 -0.055 0.000 2.448 245 G HA2 0.336 4.296 3.960 -0.000 0.000 0.218 245 G HA3 0.336 4.296 3.960 -0.000 0.000 0.218 245 G C 0.696 175.573 174.900 -0.039 0.000 1.135 245 G CA 1.817 46.892 45.100 -0.041 0.000 0.784 245 G HN 1.603 nan 8.290 nan 0.000 0.543 246 T N -4.423 110.099 114.554 -0.054 0.000 2.883 246 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 246 T C 0.840 175.497 174.700 -0.072 0.000 1.117 246 T CA -0.257 61.812 62.100 -0.052 0.000 1.006 246 T CB 1.415 70.254 68.868 -0.049 0.000 1.191 246 T HN -0.093 nan 8.240 nan 0.000 0.508 247 C N 0.544 119.805 119.300 -0.066 0.000 2.435 247 C HA 0.025 4.485 4.460 -0.000 0.000 0.279 247 C C 2.621 177.542 174.990 -0.115 0.000 1.321 247 C CA 0.735 59.700 59.018 -0.088 0.000 1.752 247 C CB -1.329 26.371 27.740 -0.067 0.000 1.959 247 C HN 1.012 nan 8.230 nan 0.000 0.500 248 E N 1.030 121.174 120.200 -0.094 0.000 2.077 248 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 248 E C 2.207 178.725 176.600 -0.137 0.000 0.989 248 E CA 1.068 57.408 56.400 -0.099 0.000 0.800 248 E CB -0.275 29.386 29.700 -0.065 0.000 0.746 248 E HN 0.533 nan 8.360 nan 0.000 0.452 249 E N 0.005 120.118 120.200 -0.146 0.000 2.106 249 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 249 E C 2.016 178.419 176.600 -0.328 0.000 0.984 249 E CA 0.666 56.935 56.400 -0.218 0.000 0.806 249 E CB -0.241 29.349 29.700 -0.183 0.000 0.750 249 E HN 0.339 nan 8.360 nan 0.000 0.458 250 M N -0.163 119.284 119.600 -0.255 0.000 2.086 250 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 250 M C 1.888 177.994 176.300 -0.324 0.000 1.067 250 M CA 1.335 56.472 55.300 -0.271 0.000 1.116 250 M CB 0.034 32.508 32.600 -0.209 0.000 1.348 250 M HN 0.013 nan 8.290 nan 0.000 0.407 251 M N 0.199 119.617 119.600 -0.304 0.000 2.175 251 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 251 M C 1.887 177.985 176.300 -0.337 0.000 1.063 251 M CA 1.618 56.698 55.300 -0.368 0.000 1.119 251 M CB -1.138 31.281 32.600 -0.302 0.000 1.377 251 M HN 0.273 nan 8.290 nan 0.000 0.415 252 K N -0.079 120.149 120.400 -0.287 0.000 2.097 252 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 252 K C 2.128 178.523 176.600 -0.341 0.000 1.049 252 K CA 1.236 57.390 56.287 -0.222 0.000 0.933 252 K CB -0.073 32.333 32.500 -0.155 0.000 0.717 252 K HN 0.340 nan 8.250 nan 0.000 0.442 253 R N 0.102 120.208 120.500 -0.657 0.000 2.090 253 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 253 R C 2.365 178.613 176.300 -0.087 0.000 1.110 253 R CA 1.058 56.706 56.100 -0.753 0.000 0.973 253 R CB -0.259 29.493 30.300 -0.914 0.000 0.869 253 R HN 0.149 nan 8.270 nan 0.000 0.440 254 A N 1.267 123.988 122.820 -0.166 0.000 1.898 254 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 254 A C 1.420 179.023 177.584 0.032 0.000 1.181 254 A CA 0.739 52.725 52.037 -0.085 0.000 0.620 254 A CB -0.394 18.371 19.000 -0.391 0.000 0.819 254 A HN 0.040 nan 8.150 nan 0.000 0.442 258 K N 0.512 121.047 120.400 0.225 0.000 2.032 258 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 258 K C 1.335 178.030 176.600 0.159 0.000 1.048 258 K CA 1.829 58.230 56.287 0.190 0.000 0.927 258 K CB -0.131 32.507 32.500 0.230 0.000 0.712 258 K HN 0.374 nan 8.250 nan 0.000 0.441 259 E N 0.743 121.043 120.200 0.167 0.000 2.268 259 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 259 E C 1.917 178.601 176.600 0.140 0.000 0.995 259 E CA 0.744 57.226 56.400 0.136 0.000 0.836 259 E CB 0.017 29.794 29.700 0.128 0.000 0.763 259 E HN 0.432 nan 8.360 nan 0.000 0.491 260 L N -0.529 120.799 121.223 0.175 0.000 2.558 260 L HA 0.120 4.460 4.340 -0.000 0.000 0.225 260 L C 1.345 178.355 176.870 0.234 0.000 1.128 260 L CA 0.416 55.374 54.840 0.197 0.000 0.868 260 L CB -0.105 42.080 42.059 0.209 0.000 1.006 260 L HN 0.191 nan 8.230 nan 0.000 0.454 261 G N 0.877 109.791 108.800 0.189 0.000 2.153 261 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 261 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 261 G C 0.423 175.458 174.900 0.225 0.000 0.994 261 G CA 0.365 45.579 45.100 0.191 0.000 0.698 261 G HN 0.263 nan 8.290 nan 0.000 0.521 262 V N -2.095 117.922 119.914 0.173 0.000 2.881 262 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 262 V C 0.172 176.315 176.094 0.083 0.000 1.070 262 V CA -0.810 61.544 62.300 0.090 0.000 1.074 262 V CB 1.135 32.964 31.823 0.010 0.000 1.012 262 V HN 0.105 nan 8.190 nan 0.000 0.482 263 P HA 0.204 nan 4.420 nan 0.000 0.227 263 P C 0.182 177.497 177.300 0.025 0.000 1.161 263 P CA 0.878 64.014 63.100 0.060 0.000 0.788 263 P CB 0.659 32.418 31.700 0.099 0.000 0.822 264 I N -0.416 120.171 120.570 0.028 0.000 2.841 264 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 264 I C -1.273 174.835 176.117 -0.015 0.000 1.304 264 I CA -1.604 59.679 61.300 -0.028 0.000 1.019 264 I CB 2.476 40.417 38.000 -0.098 0.000 1.282 264 I HN -0.243 nan 8.210 nan 0.000 0.432 265 I N 4.034 124.580 120.570 -0.040 0.000 3.206 265 I HA 0.681 4.851 4.170 -0.000 0.000 0.313 265 I C -0.989 175.118 176.117 -0.017 0.000 1.103 265 I CA -0.983 60.312 61.300 -0.008 0.000 0.985 265 I CB 2.233 40.249 38.000 0.027 0.000 1.240 265 I HN 0.702 nan 8.210 nan 0.000 0.464 266 M N 1.027 120.664 119.600 0.061 0.000 2.658 266 M HA 0.604 5.084 4.480 -0.000 0.000 0.295 266 M C -1.454 174.949 176.300 0.172 0.000 1.248 266 M CA -0.590 54.776 55.300 0.110 0.000 0.843 266 M CB 2.586 35.326 32.600 0.234 0.000 1.749 266 M HN 0.778 nan 8.290 nan 0.000 0.464 267 H N 0.186 119.272 119.070 0.028 0.000 2.974 267 H HA 0.307 4.863 4.556 -0.000 0.000 0.366 267 H C -1.789 173.570 175.328 0.051 0.000 1.155 267 H CA -0.606 55.453 56.048 0.017 0.000 1.186 267 H CB 2.102 31.858 29.762 -0.009 0.000 1.799 267 H HN 0.846 nan 8.280 nan 0.000 0.541 268 D N 5.386 125.530 120.400 -0.427 0.000 2.468 268 D HA -0.012 4.628 4.640 -0.000 0.000 0.218 268 D C 1.073 177.050 176.300 -0.538 0.000 1.155 268 D CA -0.182 53.645 54.000 -0.288 0.000 0.924 268 D CB 0.028 40.693 40.800 -0.225 0.000 1.029 268 D HN 0.539 nan 8.370 nan 0.000 0.515 269 Y N 1.197 121.194 120.300 -0.506 0.000 2.256 269 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 269 Y C 1.287 176.883 175.900 -0.507 0.000 1.155 269 Y CA 1.122 58.949 58.100 -0.455 0.000 1.203 269 Y CB -0.515 37.778 38.460 -0.278 0.000 0.980 269 Y HN 0.252 nan 8.280 nan 0.000 0.530 270 L N 0.308 120.996 121.223 -0.892 0.000 2.127 270 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 270 L C 2.611 179.214 176.870 -0.445 0.000 1.080 270 L CA 1.513 55.856 54.840 -0.829 0.000 0.768 270 L CB -0.827 40.782 42.059 -0.750 0.000 0.924 270 L HN 0.417 nan 8.230 nan 0.000 0.444 271 T N -3.494 110.863 114.554 -0.329 0.000 2.985 271 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 271 T C 1.810 176.395 174.700 -0.190 0.000 1.076 271 T CA 0.821 62.792 62.100 -0.215 0.000 1.135 271 T CB -0.311 68.460 68.868 -0.162 0.000 0.890 271 T HN 0.333 nan 8.240 nan 0.000 0.480 272 G N 1.152 109.802 108.800 -0.250 0.000 2.411 272 G HA2 0.470 4.430 3.960 -0.000 0.000 0.213 272 G HA3 0.470 4.430 3.960 -0.000 0.000 0.213 272 G C 0.809 175.667 174.900 -0.071 0.000 1.166 272 G CA 0.139 45.167 45.100 -0.121 0.000 0.802 272 G HN 1.181 nan 8.290 nan 0.000 0.533 273 G N -1.693 107.002 108.800 -0.176 0.000 2.576 273 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 273 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 273 G C 0.094 174.934 174.900 -0.100 0.000 1.242 273 G CA -0.246 44.751 45.100 -0.172 0.000 0.819 273 G HN 0.058 nan 8.290 nan 0.000 0.655 274 F N 0.754 120.699 119.950 -0.009 0.000 2.171 274 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 274 F C 3.108 178.927 175.800 0.032 0.000 1.090 274 F CA 2.336 60.342 58.000 0.011 0.000 1.293 274 F CB -0.583 38.367 39.000 -0.084 0.000 1.013 274 F HN 0.557 nan 8.300 nan 0.000 0.486 275 T N -0.269 114.404 114.554 0.197 0.000 2.708 275 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 275 T C 2.293 177.039 174.700 0.078 0.000 1.037 275 T CA 1.438 63.608 62.100 0.118 0.000 1.146 275 T CB -0.656 68.260 68.868 0.080 0.000 0.865 275 T HN 0.287 nan 8.240 nan 0.000 0.435 276 A N 1.515 124.375 122.820 0.067 0.000 1.929 276 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 276 A C 2.149 179.716 177.584 -0.027 0.000 1.176 276 A CA 1.797 53.841 52.037 0.012 0.000 0.628 276 A CB -0.809 18.209 19.000 0.030 0.000 0.816 276 A HN 0.509 nan 8.150 nan 0.000 0.444 277 N N -0.431 118.335 118.700 0.109 0.000 2.120 277 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 277 N C 1.655 177.200 175.510 0.059 0.000 1.024 277 N CA 2.237 55.355 53.050 0.113 0.000 0.852 277 N CB -0.294 38.367 38.487 0.290 0.000 1.003 277 N HN 0.381 nan 8.380 nan 0.000 0.424 278 T N -1.044 113.573 114.554 0.106 0.000 2.746 278 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 278 T C 1.991 176.712 174.700 0.035 0.000 1.039 278 T CA 1.376 63.527 62.100 0.085 0.000 1.142 278 T CB -0.427 68.506 68.868 0.107 0.000 0.866 278 T HN 0.161 nan 8.240 nan 0.000 0.444 279 S N 1.181 116.889 115.700 0.014 0.000 2.368 279 S HA -0.020 4.450 4.470 -0.000 0.000 0.225 279 S C 1.917 176.516 174.600 -0.000 0.000 1.030 279 S CA 0.656 58.857 58.200 0.001 0.000 0.999 279 S CB -0.433 62.754 63.200 -0.022 0.000 0.844 279 S HN 0.250 nan 8.310 nan 0.000 0.459 280 L N 1.768 122.953 121.223 -0.063 0.000 2.056 280 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 280 L C 2.336 179.217 176.870 0.019 0.000 1.078 280 L CA 1.725 56.522 54.840 -0.073 0.000 0.749 280 L CB -1.003 40.898 42.059 -0.262 0.000 0.901 280 L HN 0.240 nan 8.230 nan 0.000 0.433 281 A N -0.307 122.511 122.820 -0.003 0.000 1.902 281 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 281 A C 2.278 179.861 177.584 -0.001 0.000 1.181 281 A CA 2.114 54.150 52.037 -0.003 0.000 0.623 281 A CB -0.863 18.132 19.000 -0.008 0.000 0.818 281 A HN 0.494 nan 8.150 nan 0.000 0.443 282 I N -2.125 118.454 120.570 0.015 0.000 2.286 282 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 282 I C 2.446 178.572 176.117 0.015 0.000 1.115 282 I CA 1.637 62.939 61.300 0.003 0.000 1.392 282 I CB -0.348 37.660 38.000 0.013 0.000 1.065 282 I HN 0.551 nan 8.210 nan 0.000 0.418 283 Y N 0.857 121.130 120.300 -0.045 0.000 2.181 283 Y HA -0.301 4.249 4.550 -0.000 0.000 0.288 283 Y C 2.673 178.561 175.900 -0.020 0.000 1.146 283 Y CA 1.557 59.637 58.100 -0.033 0.000 1.164 283 Y CB -0.346 38.090 38.460 -0.040 0.000 0.982 283 Y HN 0.176 nan 8.280 nan 0.000 0.515 284 C N 0.143 119.488 119.300 0.076 0.000 2.435 284 C HA -0.087 4.373 4.460 -0.000 0.000 0.279 284 C C 2.727 177.690 174.990 -0.046 0.000 1.321 284 C CA 1.275 60.318 59.018 0.041 0.000 1.752 284 C CB -1.173 26.622 27.740 0.092 0.000 1.959 284 C HN 0.568 nan 8.230 nan 0.000 0.500 285 R N 1.908 122.329 120.500 -0.132 0.000 2.066 285 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 285 R C 1.373 177.581 176.300 -0.154 0.000 1.131 285 R CA 1.935 57.900 56.100 -0.226 0.000 0.955 285 R CB -0.799 29.386 30.300 -0.193 0.000 0.851 285 R HN 0.389 nan 8.270 nan 0.000 0.432 286 D N -0.238 120.062 120.400 -0.167 0.000 2.363 286 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 286 D C 0.233 176.404 176.300 -0.213 0.000 0.994 286 D CA 0.647 54.545 54.000 -0.170 0.000 0.890 286 D CB 0.073 40.772 40.800 -0.168 0.000 0.906 286 D HN 0.342 nan 8.370 nan 0.000 0.530 287 N N -0.649 117.895 118.700 -0.260 0.000 2.160 287 N HA 0.110 4.850 4.740 -0.000 0.000 0.226 287 N C 0.842 176.315 175.510 -0.061 0.000 1.256 287 N CA 0.265 53.175 53.050 -0.232 0.000 0.890 287 N CB 1.874 40.058 38.487 -0.506 0.000 1.116 287 N HN 0.056 nan 8.380 nan 0.000 0.517 288 G N 1.690 110.513 108.800 0.038 0.000 2.198 288 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 288 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 288 G C -0.136 174.814 174.900 0.083 0.000 1.025 288 G CA 0.196 45.386 45.100 0.150 0.000 0.769 288 G HN 0.253 nan 8.290 nan 0.000 0.507 289 L N -0.112 121.192 121.223 0.134 0.000 2.307 289 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 289 L C 1.122 178.044 176.870 0.087 0.000 1.051 289 L CA -1.037 53.849 54.840 0.076 0.000 0.804 289 L CB 1.310 43.433 42.059 0.107 0.000 1.197 289 L HN 0.065 nan 8.230 nan 0.000 0.431 290 L N 3.603 124.779 121.223 -0.079 0.000 2.439 290 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 290 L C -0.437 176.356 176.870 -0.129 0.000 1.179 290 L CA -0.269 54.493 54.840 -0.130 0.000 0.828 290 L CB 1.064 42.976 42.059 -0.246 0.000 1.106 290 L HN 0.387 nan 8.230 nan 0.000 0.467 291 L N 2.860 123.988 121.223 -0.160 0.000 2.372 291 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 291 L C -0.577 176.112 176.870 -0.301 0.000 0.989 291 L CA -0.271 54.467 54.840 -0.170 0.000 0.841 291 L CB 1.047 43.063 42.059 -0.071 0.000 1.225 291 L HN 0.450 nan 8.230 nan 0.000 0.414 292 H N 5.427 124.200 119.070 -0.494 0.000 2.620 292 H HA 0.551 5.107 4.556 -0.000 0.000 0.313 292 H C -0.851 174.354 175.328 -0.205 0.000 1.075 292 H CA -0.392 55.326 56.048 -0.548 0.000 1.397 292 H CB 0.737 29.854 29.762 -1.075 0.000 1.446 292 H HN 0.504 nan 8.280 nan 0.000 0.493 293 I N 5.939 126.127 120.570 -0.637 0.000 2.339 293 I HA 0.110 4.279 4.170 -0.000 0.000 0.290 293 I C 0.095 175.986 176.117 -0.376 0.000 0.994 293 I CA -0.423 60.647 61.300 -0.383 0.000 1.191 293 I CB 0.786 38.559 38.000 -0.379 0.000 1.343 293 I HN 0.726 nan 8.210 nan 0.000 0.458 294 H N 7.580 126.521 119.070 -0.214 0.000 2.489 294 H HA 0.296 4.852 4.556 -0.000 0.000 0.322 294 H C 0.411 175.694 175.328 -0.075 0.000 1.091 294 H CA -0.456 55.449 56.048 -0.238 0.000 1.291 294 H CB 1.346 31.022 29.762 -0.144 0.000 1.436 294 H HN 0.579 nan 8.280 nan 0.000 0.480 295 R N 3.281 123.588 120.500 -0.322 0.000 2.555 295 R HA 0.377 4.717 4.340 -0.000 0.000 0.272 295 R C 0.196 176.537 176.300 0.068 0.000 1.089 295 R CA -0.358 55.762 56.100 0.033 0.000 1.126 295 R CB -0.172 30.101 30.300 -0.044 0.000 1.250 295 R HN 0.373 nan 8.270 nan 0.000 0.551 296 A N 1.880 124.846 122.820 0.242 0.000 2.603 296 A HA 0.056 4.376 4.320 -0.000 0.000 0.235 296 A C 1.039 178.639 177.584 0.026 0.000 1.035 296 A CA 1.004 53.166 52.037 0.209 0.000 0.755 296 A CB -0.268 18.817 19.000 0.142 0.000 0.954 296 A HN 0.931 nan 8.150 nan 0.000 0.511 297 M N 0.827 120.420 119.600 -0.011 0.000 2.979 297 M HA -0.324 4.156 4.480 -0.000 0.000 0.202 297 M C 0.748 176.985 176.300 -0.106 0.000 0.602 297 M CA 2.376 57.625 55.300 -0.085 0.000 0.774 297 M CB -2.364 30.175 32.600 -0.102 0.000 2.769 297 M HN 1.278 nan 8.290 nan 0.000 0.294 298 H N -0.122 118.892 119.070 -0.093 0.000 2.387 298 H HA 0.283 4.839 4.556 -0.000 0.000 0.299 298 H C 1.862 177.164 175.328 -0.043 0.000 1.099 298 H CA 2.091 58.111 56.048 -0.048 0.000 1.315 298 H CB -0.663 29.109 29.762 0.015 0.000 1.380 298 H HN 0.571 nan 8.280 nan 0.000 0.513 299 A N 1.108 123.367 122.820 -0.934 0.000 2.121 299 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 299 A C 2.464 179.901 177.584 -0.246 0.000 1.154 299 A CA 1.122 52.810 52.037 -0.581 0.000 0.679 299 A CB -0.729 17.917 19.000 -0.590 0.000 0.795 299 A HN 0.369 nan 8.150 nan 0.000 0.458 300 V N -0.295 119.504 119.914 -0.192 0.000 2.515 300 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 300 V C 2.166 178.228 176.094 -0.052 0.000 1.058 300 V CA 2.058 64.298 62.300 -0.100 0.000 1.064 300 V CB -0.494 31.279 31.823 -0.083 0.000 0.675 300 V HN 0.619 nan 8.190 nan 0.000 0.461 301 I N 0.491 121.031 120.570 -0.049 0.000 3.172 301 I HA 0.013 4.183 4.170 -0.000 0.000 0.278 301 I C 1.569 177.693 176.117 0.012 0.000 1.174 301 I CA 0.870 62.166 61.300 -0.008 0.000 1.445 301 I CB -0.070 37.931 38.000 0.001 0.000 1.175 301 I HN 0.431 nan 8.210 nan 0.000 0.447 302 D N -0.258 120.145 120.400 0.005 0.000 2.402 302 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 302 D C 1.789 178.075 176.300 -0.022 0.000 1.128 302 D CA -0.036 53.970 54.000 0.010 0.000 0.833 302 D CB 0.121 40.959 40.800 0.064 0.000 0.971 302 D HN -0.068 nan 8.370 nan 0.000 0.503 303 R N 0.286 120.769 120.500 -0.029 0.000 2.062 303 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 303 R C 0.455 176.770 176.300 0.024 0.000 1.125 303 R CA 1.100 57.187 56.100 -0.022 0.000 0.966 303 R CB -0.221 30.048 30.300 -0.051 0.000 0.861 303 R HN 0.058 nan 8.270 nan 0.000 0.433 304 Q N 0.623 120.452 119.800 0.047 0.000 2.314 304 Q HA 0.054 4.394 4.340 -0.000 0.000 0.258 304 Q C 0.440 176.504 176.000 0.106 0.000 0.954 304 Q CA 0.166 56.015 55.803 0.077 0.000 0.890 304 Q CB 1.244 30.036 28.738 0.090 0.000 1.210 304 Q HN 0.245 nan 8.270 nan 0.000 0.410 305 R N 2.662 123.226 120.500 0.106 0.000 2.148 305 R HA -0.113 4.227 4.340 -0.000 0.000 0.223 305 R C 1.236 177.608 176.300 0.120 0.000 1.088 305 R CA 1.490 57.663 56.100 0.121 0.000 0.985 305 R CB 0.287 30.650 30.300 0.105 0.000 0.880 305 R HN 0.655 nan 8.270 nan 0.000 0.451 306 N N -1.087 117.686 118.700 0.123 0.000 2.392 306 N HA -0.106 4.634 4.740 -0.000 0.000 0.177 306 N C -0.324 175.310 175.510 0.207 0.000 1.066 306 N CA 0.598 53.728 53.050 0.134 0.000 0.895 306 N CB 0.111 38.665 38.487 0.111 0.000 0.988 306 N HN 0.270 nan 8.380 nan 0.000 0.457 307 H N -1.383 117.753 119.070 0.111 0.000 2.974 307 H HA 0.575 5.131 4.556 -0.000 0.000 0.366 307 H C 0.140 175.570 175.328 0.170 0.000 1.155 307 H CA 0.469 56.614 56.048 0.162 0.000 1.186 307 H CB 1.645 31.489 29.762 0.137 0.000 1.799 307 H HN 0.330 nan 8.280 nan 0.000 0.541 308 G N 2.195 110.918 108.800 -0.129 0.000 2.295 308 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.195 308 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.195 308 G C -1.514 173.388 174.900 0.004 0.000 1.269 308 G CA -0.316 44.756 45.100 -0.047 0.000 1.170 308 G HN 0.661 nan 8.290 nan 0.000 0.511 309 I N 0.981 121.549 120.570 -0.003 0.000 2.534 309 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 309 I C 0.148 176.317 176.117 0.086 0.000 1.077 309 I CA -0.879 60.432 61.300 0.018 0.000 1.051 309 I CB 1.976 39.942 38.000 -0.057 0.000 1.234 309 I HN 0.700 nan 8.210 nan 0.000 0.425 310 H N 4.960 124.059 119.070 0.048 0.000 2.790 310 H HA 0.000 4.556 4.556 -0.000 0.000 0.358 310 H C 0.432 175.836 175.328 0.126 0.000 1.103 310 H CA 0.652 56.766 56.048 0.111 0.000 1.426 310 H CB 1.059 30.884 29.762 0.105 0.000 1.424 310 H HN 0.643 nan 8.280 nan 0.000 0.599 311 F N 5.145 124.918 119.950 -0.295 0.000 2.202 311 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 311 F C 2.597 178.374 175.800 -0.040 0.000 1.082 311 F CA 1.783 59.677 58.000 -0.176 0.000 1.313 311 F CB -0.107 38.635 39.000 -0.429 0.000 1.024 311 F HN 0.694 nan 8.300 nan 0.000 0.495 312 R N -0.423 120.216 120.500 0.232 0.000 2.127 312 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 312 R C 1.754 178.041 176.300 -0.022 0.000 1.134 312 R CA 1.908 58.060 56.100 0.088 0.000 0.975 312 R CB -1.408 29.088 30.300 0.327 0.000 0.865 312 R HN 0.309 nan 8.270 nan 0.000 0.447 313 V N 1.722 121.655 119.914 0.031 0.000 2.407 313 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 313 V C 2.410 178.545 176.094 0.068 0.000 1.041 313 V CA 1.282 63.607 62.300 0.041 0.000 1.040 313 V CB -0.315 31.518 31.823 0.016 0.000 0.671 313 V HN 0.275 nan 8.190 nan 0.000 0.455 314 L N 0.169 121.388 121.223 -0.006 0.000 2.191 314 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 314 L C 2.640 179.440 176.870 -0.116 0.000 1.103 314 L CA 1.369 56.265 54.840 0.093 0.000 0.769 314 L CB -0.756 41.355 42.059 0.086 0.000 0.908 314 L HN 0.372 nan 8.230 nan 0.000 0.438 315 A N 0.197 122.685 122.820 -0.553 0.000 1.897 315 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 315 A C 2.346 179.818 177.584 -0.186 0.000 1.181 315 A CA 1.136 52.853 52.037 -0.534 0.000 0.620 315 A CB -0.200 18.368 19.000 -0.720 0.000 0.821 315 A HN 0.253 nan 8.150 nan 0.000 0.443 316 K N -0.122 120.264 120.400 -0.022 0.000 2.057 316 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 316 K C 2.294 178.948 176.600 0.091 0.000 1.049 316 K CA 1.094 57.496 56.287 0.193 0.000 0.931 316 K CB -0.318 32.342 32.500 0.266 0.000 0.714 316 K HN 0.427 nan 8.250 nan 0.000 0.440 317 A N 1.933 124.788 122.820 0.058 0.000 1.902 317 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 317 A C 2.055 179.628 177.584 -0.018 0.000 1.181 317 A CA 1.093 53.103 52.037 -0.044 0.000 0.623 317 A CB -0.558 18.408 19.000 -0.057 0.000 0.818 317 A HN 0.248 nan 8.150 nan 0.000 0.443 318 L N -0.278 120.965 121.223 0.033 0.000 2.056 318 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 318 L C 2.446 179.199 176.870 -0.196 0.000 1.078 318 L CA 2.358 57.112 54.840 -0.143 0.000 0.749 318 L CB -0.914 40.787 42.059 -0.598 0.000 0.901 318 L HN 0.550 nan 8.230 nan 0.000 0.433 319 R N -0.538 119.821 120.500 -0.234 0.000 2.105 319 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 319 R C 2.288 178.438 176.300 -0.249 0.000 1.135 319 R CA 1.857 57.767 56.100 -0.315 0.000 0.967 319 R CB -0.104 29.855 30.300 -0.569 0.000 0.861 319 R HN 0.386 nan 8.270 nan 0.000 0.442 320 M N -1.029 118.436 119.600 -0.224 0.000 2.123 320 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 320 M C 2.495 178.710 176.300 -0.141 0.000 1.069 320 M CA 1.663 56.747 55.300 -0.361 0.000 1.133 320 M CB -0.199 31.931 32.600 -0.783 0.000 1.356 320 M HN 0.122 nan 8.290 nan 0.000 0.415 321 S N -0.296 115.371 115.700 -0.056 0.000 2.382 321 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 321 S C 0.819 175.454 174.600 0.059 0.000 1.027 321 S CA 1.232 59.493 58.200 0.101 0.000 0.991 321 S CB -0.379 62.972 63.200 0.251 0.000 0.823 321 S HN 0.675 nan 8.310 nan 0.000 0.469 322 G N -1.523 107.261 108.800 -0.027 0.000 3.239 322 G HA2 0.416 4.376 3.960 -0.000 0.000 0.666 322 G HA3 0.416 4.376 3.960 -0.000 0.000 0.666 322 G C -0.307 174.535 174.900 -0.097 0.000 1.313 322 G CA -0.476 44.589 45.100 -0.058 0.000 1.001 322 G HN 1.051 nan 8.290 nan 0.000 0.573 323 G N 0.798 109.520 108.800 -0.130 0.000 2.716 323 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 323 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 323 G C -0.093 174.730 174.900 -0.129 0.000 1.450 323 G CA 0.245 45.254 45.100 -0.153 0.000 0.968 323 G HN 0.354 nan 8.290 nan 0.000 0.566 324 D N -0.004 120.328 120.400 -0.113 0.000 2.213 324 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 324 D C 0.482 176.829 176.300 0.079 0.000 0.961 324 D CA 1.127 55.099 54.000 -0.047 0.000 0.853 324 D CB 0.330 41.079 40.800 -0.085 0.000 0.967 324 D HN 0.590 nan 8.370 nan 0.000 0.496 325 H N -0.971 117.978 119.070 -0.201 0.000 2.797 325 H HA 0.561 5.117 4.556 -0.000 0.000 0.372 325 H C -1.151 173.985 175.328 -0.320 0.000 1.168 325 H CA -1.070 54.845 56.048 -0.223 0.000 1.163 325 H CB 2.723 32.379 29.762 -0.177 0.000 1.778 325 H HN -0.146 nan 8.280 nan 0.000 0.551 326 L N 1.792 122.938 121.223 -0.128 0.000 2.614 326 L HA 0.172 4.512 4.340 -0.000 0.000 0.264 326 L C -1.043 175.806 176.870 -0.034 0.000 0.940 326 L CA -0.302 54.453 54.840 -0.141 0.000 0.903 326 L CB 1.354 43.327 42.059 -0.145 0.000 1.306 326 L HN 0.728 nan 8.230 nan 0.000 0.410 327 H N 2.753 121.704 119.070 -0.199 0.000 3.034 327 H HA 0.161 4.717 4.556 -0.000 0.000 0.324 327 H C 0.398 175.636 175.328 -0.150 0.000 1.015 327 H CA 0.860 56.793 56.048 -0.191 0.000 1.429 327 H CB 0.988 30.568 29.762 -0.304 0.000 1.429 327 H HN 0.766 nan 8.280 nan 0.000 0.585 328 S N 1.889 117.587 115.700 -0.004 0.000 2.603 328 S HA 0.306 4.776 4.470 -0.000 0.000 0.232 328 S C 0.975 175.689 174.600 0.191 0.000 1.016 328 S CA 0.072 58.394 58.200 0.204 0.000 0.976 328 S CB 1.056 64.486 63.200 0.382 0.000 0.921 328 S HN 1.084 nan 8.310 nan 0.000 0.516 329 G N 1.144 109.945 108.800 0.002 0.000 2.712 329 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.683 329 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.683 329 G C 0.251 175.212 174.900 0.103 0.000 1.320 329 G CA 0.176 45.292 45.100 0.027 0.000 0.847 329 G HN 0.989 nan 8.290 nan 0.000 0.553 330 T N -3.443 111.146 114.554 0.058 0.000 2.959 330 T HA 0.467 4.817 4.350 -0.000 0.000 0.254 330 T C 1.774 176.526 174.700 0.086 0.000 1.003 330 T CA 1.406 63.556 62.100 0.084 0.000 0.950 330 T CB 0.476 69.279 68.868 -0.109 0.000 1.090 330 T HN 2.303 nan 8.240 nan 0.000 0.503 331 V N 0.680 120.618 119.914 0.040 0.000 0.473 331 V HA -0.324 3.796 4.120 -0.000 0.000 0.092 331 V C 1.984 178.079 176.094 0.003 0.000 2.433 331 V CA 1.894 64.203 62.300 0.015 0.000 3.661 331 V CB -1.883 29.927 31.823 -0.022 0.000 0.941 331 V HN 0.746 nan 8.190 nan 0.000 0.987 332 V N -0.974 118.916 119.914 -0.040 0.000 3.647 332 V HA 0.687 4.807 4.120 -0.000 0.000 0.279 332 V C 1.257 177.255 176.094 -0.160 0.000 1.314 332 V CA 1.223 63.488 62.300 -0.058 0.000 1.125 332 V CB -0.059 31.732 31.823 -0.053 0.000 0.907 332 V HN 0.907 nan 8.190 nan 0.000 0.434 333 G N 1.479 110.138 108.800 -0.234 0.000 2.494 333 G HA2 0.248 4.208 3.960 -0.000 0.000 0.270 333 G HA3 0.248 4.208 3.960 -0.000 0.000 0.270 333 G C 0.759 175.347 174.900 -0.521 0.000 1.423 333 G CA 0.049 44.922 45.100 -0.377 0.000 1.055 333 G HN 0.525 nan 8.290 nan 0.000 0.536 334 K N -1.290 118.564 120.400 -0.911 0.000 2.365 334 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 334 K C 0.262 176.647 176.600 -0.358 0.000 1.045 334 K CA 0.418 56.117 56.287 -0.979 0.000 0.962 334 K CB -0.223 31.724 32.500 -0.922 0.000 0.759 334 K HN 0.172 nan 8.250 nan 0.000 0.469 335 L N 1.920 122.997 121.223 -0.243 0.000 2.331 335 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 335 L C 0.023 176.857 176.870 -0.059 0.000 1.022 335 L CA -0.956 53.809 54.840 -0.125 0.000 0.812 335 L CB 1.715 43.717 42.059 -0.096 0.000 1.257 335 L HN 0.111 nan 8.230 nan 0.000 0.435 336 E N 0.954 121.139 120.200 -0.026 0.000 2.415 336 E HA 0.403 4.753 4.350 -0.000 0.000 0.262 336 E C -0.193 176.431 176.600 0.041 0.000 1.038 336 E CA 0.207 56.619 56.400 0.021 0.000 0.921 336 E CB 0.628 30.340 29.700 0.020 0.000 0.950 336 E HN 0.748 nan 8.360 nan 0.000 0.438 337 G N 4.146 112.986 108.800 0.067 0.000 2.902 337 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.293 337 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.293 337 G C -0.983 173.961 174.900 0.075 0.000 3.296 337 G CA -0.726 44.432 45.100 0.097 0.000 0.614 337 G HN 0.473 nan 8.290 nan 0.000 0.354 338 E N 2.015 122.269 120.200 0.090 0.000 2.414 338 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 338 E C 1.478 178.079 176.600 0.001 0.000 1.000 338 E CA -0.441 55.993 56.400 0.057 0.000 0.914 338 E CB 0.941 30.691 29.700 0.082 0.000 0.948 338 E HN 0.564 nan 8.360 nan 0.000 0.444 339 R N 3.396 123.879 120.500 -0.028 0.000 2.103 339 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 339 R C 1.536 177.766 176.300 -0.117 0.000 1.132 339 R CA 1.869 57.917 56.100 -0.086 0.000 0.925 339 R CB 0.001 30.259 30.300 -0.071 0.000 0.842 339 R HN 0.522 nan 8.270 nan 0.000 0.430 340 E N 0.108 120.264 120.200 -0.073 0.000 2.058 340 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 340 E C 2.131 178.673 176.600 -0.097 0.000 0.997 340 E CA 1.225 57.579 56.400 -0.077 0.000 0.801 340 E CB -0.509 29.166 29.700 -0.043 0.000 0.746 340 E HN 0.221 nan 8.360 nan 0.000 0.450 341 V N 1.413 121.299 119.914 -0.046 0.000 2.332 341 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 341 V C 2.360 178.267 176.094 -0.311 0.000 1.055 341 V CA 2.248 64.548 62.300 0.001 0.000 1.038 341 V CB -0.784 31.175 31.823 0.228 0.000 0.651 341 V HN 0.314 nan 8.190 nan 0.000 0.450 342 T N 0.234 114.505 114.554 -0.472 0.000 2.708 342 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 342 T C 1.871 176.081 174.700 -0.817 0.000 1.037 342 T CA 1.471 62.946 62.100 -1.043 0.000 1.146 342 T CB -0.292 68.319 68.868 -0.427 0.000 0.865 342 T HN 0.305 nan 8.240 nan 0.000 0.435 343 L N 0.715 121.683 121.223 -0.425 0.000 2.083 343 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 343 L C 2.959 179.711 176.870 -0.197 0.000 1.083 343 L CA 1.269 55.944 54.840 -0.276 0.000 0.752 343 L CB -0.990 40.952 42.059 -0.195 0.000 0.899 343 L HN 0.364 nan 8.230 nan 0.000 0.433 344 G N 1.023 109.704 108.800 -0.198 0.000 2.433 344 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 344 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 344 G C 1.276 176.211 174.900 0.058 0.000 1.186 344 G CA 0.967 46.033 45.100 -0.056 0.000 0.779 344 G HN 0.476 nan 8.290 nan 0.000 0.543 345 F N 0.566 120.605 119.950 0.147 0.000 2.558 345 F HA 0.272 4.799 4.527 -0.000 0.000 0.298 345 F C 2.108 178.001 175.800 0.154 0.000 1.119 345 F CA -0.208 57.894 58.000 0.170 0.000 1.451 345 F CB -0.838 38.308 39.000 0.244 0.000 1.091 345 F HN -0.005 nan 8.300 nan 0.000 0.563 346 V N 1.155 121.206 119.914 0.228 0.000 2.358 346 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 346 V C 2.104 178.298 176.094 0.165 0.000 1.047 346 V CA 2.245 64.692 62.300 0.245 0.000 1.035 346 V CB -0.612 31.297 31.823 0.144 0.000 0.658 346 V HN 0.218 nan 8.190 nan 0.000 0.452 347 D N 0.052 120.523 120.400 0.118 0.000 2.117 347 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 347 D C 2.108 178.504 176.300 0.159 0.000 0.982 347 D CA 1.103 55.171 54.000 0.113 0.000 0.828 347 D CB -0.234 40.620 40.800 0.089 0.000 0.967 347 D HN 0.317 nan 8.370 nan 0.000 0.464 348 L N -0.165 121.188 121.223 0.217 0.000 2.191 348 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 348 L C 2.382 179.361 176.870 0.182 0.000 1.103 348 L CA 0.716 55.748 54.840 0.320 0.000 0.769 348 L CB -0.216 42.046 42.059 0.340 0.000 0.908 348 L HN 0.067 nan 8.230 nan 0.000 0.438 349 M N -1.385 118.264 119.600 0.082 0.000 2.248 349 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 349 M C 2.269 178.467 176.300 -0.171 0.000 1.079 349 M CA 1.486 56.735 55.300 -0.085 0.000 1.150 349 M CB -0.030 32.588 32.600 0.031 0.000 1.366 349 M HN 0.096 nan 8.290 nan 0.000 0.433 350 R N -0.325 120.144 120.500 -0.052 0.000 2.146 350 R HA 0.082 4.422 4.340 -0.000 0.000 0.206 350 R C 0.046 176.326 176.300 -0.033 0.000 1.049 350 R CA 0.280 56.353 56.100 -0.045 0.000 1.029 350 R CB 0.058 30.372 30.300 0.024 0.000 0.949 350 R HN 0.266 nan 8.270 nan 0.000 0.471 351 D N 0.483 120.901 120.400 0.030 0.000 2.377 351 D HA -0.022 4.618 4.640 -0.000 0.000 0.245 351 D C 0.340 176.738 176.300 0.164 0.000 1.196 351 D CA 0.104 54.165 54.000 0.102 0.000 0.962 351 D CB 0.885 41.776 40.800 0.151 0.000 1.127 351 D HN -0.056 nan 8.370 nan 0.000 0.471 352 D N -1.491 119.043 120.400 0.223 0.000 2.301 352 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 352 D C -0.685 175.874 176.300 0.431 0.000 0.979 352 D CA 0.396 54.582 54.000 0.309 0.000 0.874 352 D CB 0.280 41.210 40.800 0.216 0.000 0.968 352 D HN 0.313 nan 8.370 nan 0.000 0.510 353 Y N -0.019 120.402 120.300 0.202 0.000 2.361 353 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 353 Y C -1.645 174.335 175.900 0.133 0.000 1.044 353 Y CA -0.997 57.189 58.100 0.143 0.000 1.085 353 Y CB 1.732 40.244 38.460 0.086 0.000 1.194 353 Y HN -0.316 nan 8.280 nan 0.000 0.438 354 V N 6.048 125.840 119.914 -0.203 0.000 2.443 354 V HA 0.320 4.440 4.120 -0.000 0.000 0.293 354 V C -0.432 175.529 176.094 -0.223 0.000 1.021 354 V CA -1.021 61.228 62.300 -0.085 0.000 0.848 354 V CB 1.397 33.245 31.823 0.041 0.000 0.998 354 V HN 0.689 nan 8.190 nan 0.000 0.424 355 E N 2.925 123.074 120.200 -0.084 0.000 2.383 355 E HA 0.138 4.488 4.350 -0.000 0.000 0.264 355 E C 0.069 176.650 176.600 -0.032 0.000 1.050 355 E CA -0.420 55.950 56.400 -0.049 0.000 0.896 355 E CB 1.232 30.970 29.700 0.064 0.000 0.982 355 E HN 0.532 nan 8.360 nan 0.000 0.424 356 K N 1.958 122.344 120.400 -0.023 0.000 2.524 356 K HA -0.112 4.208 4.320 -0.000 0.000 0.279 356 K C -0.583 175.994 176.600 -0.038 0.000 0.993 356 K CA 0.552 56.826 56.287 -0.022 0.000 1.030 356 K CB 0.335 32.827 32.500 -0.013 0.000 0.891 356 K HN 0.328 nan 8.250 nan 0.000 0.488 357 D N 3.945 124.305 120.400 -0.066 0.000 2.445 357 D HA 0.138 4.778 4.640 -0.000 0.000 0.236 357 D C 0.297 176.519 176.300 -0.130 0.000 1.315 357 D CA -0.453 53.502 54.000 -0.075 0.000 0.924 357 D CB 0.521 41.296 40.800 -0.043 0.000 1.447 357 D HN 0.484 nan 8.370 nan 0.000 0.532 358 R N 0.641 121.031 120.500 -0.185 0.000 2.200 358 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 358 R C 1.761 177.945 176.300 -0.194 0.000 1.127 358 R CA 1.104 57.034 56.100 -0.283 0.000 0.989 358 R CB -0.668 29.456 30.300 -0.293 0.000 0.869 358 R HN 0.476 nan 8.270 nan 0.000 0.459 359 S N 0.039 115.667 115.700 -0.121 0.000 2.515 359 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 359 S C 1.418 175.975 174.600 -0.072 0.000 0.987 359 S CA 0.461 58.611 58.200 -0.083 0.000 0.936 359 S CB 0.082 63.246 63.200 -0.059 0.000 0.766 359 S HN 0.262 nan 8.310 nan 0.000 0.528 360 R N -0.170 120.282 120.500 -0.080 0.000 2.600 360 R HA 0.307 4.647 4.340 -0.000 0.000 0.392 360 R C 1.073 177.343 176.300 -0.051 0.000 1.032 360 R CA 0.285 56.350 56.100 -0.058 0.000 1.139 360 R CB 0.551 30.822 30.300 -0.050 0.000 1.400 360 R HN 0.482 nan 8.270 nan 0.000 0.566 361 G N 1.746 110.487 108.800 -0.097 0.000 2.155 361 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 361 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 361 G C 0.173 175.075 174.900 0.003 0.000 0.983 361 G CA -0.042 45.013 45.100 -0.075 0.000 0.676 361 G HN 0.293 nan 8.290 nan 0.000 0.528 362 I N 0.992 121.529 120.570 -0.055 0.000 2.281 362 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 362 I C 1.305 177.383 176.117 -0.066 0.000 1.085 362 I CA -0.886 60.426 61.300 0.021 0.000 1.257 362 I CB 0.331 38.340 38.000 0.014 0.000 1.430 362 I HN 0.055 nan 8.210 nan 0.000 0.489 363 Y N 5.126 125.302 120.300 -0.207 0.000 2.395 363 Y HA 0.099 4.649 4.550 -0.000 0.000 0.293 363 Y C 0.379 175.940 175.900 -0.565 0.000 1.123 363 Y CA 0.651 58.493 58.100 -0.429 0.000 1.227 363 Y CB -0.096 37.953 38.460 -0.685 0.000 1.012 363 Y HN 0.302 nan 8.280 nan 0.000 0.552 364 F N -1.763 118.287 119.950 0.166 0.000 2.588 364 F HA 0.409 4.936 4.527 -0.000 0.000 0.314 364 F C 0.277 176.057 175.800 -0.034 0.000 1.069 364 F CA -1.770 56.271 58.000 0.068 0.000 0.931 364 F CB 0.971 40.003 39.000 0.053 0.000 1.260 364 F HN -0.505 nan 8.300 nan 0.000 0.465 365 T N 1.607 116.234 114.554 0.122 0.000 2.870 365 T HA 0.254 4.604 4.350 -0.000 0.000 0.300 365 T C -0.481 174.112 174.700 -0.178 0.000 0.989 365 T CA -0.086 61.960 62.100 -0.089 0.000 1.139 365 T CB 0.644 69.442 68.868 -0.117 0.000 0.920 365 T HN 0.412 nan 8.240 nan 0.000 0.537 366 Q N 2.770 122.377 119.800 -0.322 0.000 2.341 366 Q HA 0.308 4.648 4.340 -0.000 0.000 0.268 366 Q C -1.378 174.297 176.000 -0.541 0.000 1.013 366 Q CA -0.639 54.912 55.803 -0.421 0.000 0.798 366 Q CB 1.152 29.664 28.738 -0.377 0.000 1.253 366 Q HN 0.484 nan 8.270 nan 0.000 0.457 367 D N 4.033 124.170 120.400 -0.439 0.000 2.392 367 D HA 0.230 4.870 4.640 -0.000 0.000 0.228 367 D C -1.020 175.162 176.300 -0.197 0.000 1.074 367 D CA -0.226 53.689 54.000 -0.142 0.000 0.838 367 D CB 0.389 41.240 40.800 0.085 0.000 1.067 367 D HN 0.469 nan 8.370 nan 0.000 0.511 371 M N 3.685 123.366 119.600 0.134 0.000 2.248 371 M HA 0.228 4.708 4.480 -0.000 0.000 0.345 371 M C -2.617 173.667 176.300 -0.027 0.000 1.243 371 M CA -0.964 54.377 55.300 0.067 0.000 1.090 371 M CB 0.238 32.912 32.600 0.123 0.000 1.683 371 M HN -0.163 nan 8.290 nan 0.000 0.450 372 P HA 0.029 nan 4.420 nan 0.000 0.264 372 P C -0.555 176.651 177.300 -0.156 0.000 1.179 372 P CA 0.156 63.213 63.100 -0.072 0.000 0.763 372 P CB 0.285 31.951 31.700 -0.056 0.000 0.806 373 G N 1.667 110.394 108.800 -0.121 0.000 2.444 373 G HA2 0.430 4.390 3.960 -0.000 0.000 0.268 373 G HA3 0.430 4.390 3.960 -0.000 0.000 0.268 373 G C -0.698 174.124 174.900 -0.130 0.000 1.203 373 G CA -0.403 44.599 45.100 -0.165 0.000 0.835 373 G HN 0.360 nan 8.290 nan 0.000 0.543 374 V N 3.002 122.817 119.914 -0.164 0.000 2.439 374 V HA 0.270 4.390 4.120 -0.000 0.000 0.282 374 V C 0.444 176.503 176.094 -0.057 0.000 1.039 374 V CA -0.757 61.476 62.300 -0.112 0.000 0.913 374 V CB 1.487 33.209 31.823 -0.168 0.000 0.983 374 V HN 0.805 nan 8.190 nan 0.000 0.460 375 M N 9.629 129.217 119.600 -0.020 0.000 2.251 375 M HA 0.291 4.771 4.480 -0.000 0.000 0.346 375 M C -2.293 173.934 176.300 -0.122 0.000 1.499 375 M CA -1.479 53.782 55.300 -0.065 0.000 1.128 375 M CB 0.550 33.087 32.600 -0.106 0.000 1.809 375 M HN 0.370 nan 8.290 nan 0.000 0.464 376 P HA 0.133 nan 4.420 nan 0.000 0.275 376 P C -1.290 175.848 177.300 -0.270 0.000 1.227 376 P CA -0.265 62.779 63.100 -0.093 0.000 0.781 376 P CB 0.780 32.505 31.700 0.040 0.000 0.906 377 V N 3.042 122.775 119.914 -0.302 0.000 2.376 377 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 377 V C 0.476 176.264 176.094 -0.510 0.000 1.015 377 V CA -0.848 61.191 62.300 -0.434 0.000 0.834 377 V CB 1.202 32.761 31.823 -0.439 0.000 1.001 377 V HN 0.688 nan 8.190 nan 0.000 0.428 378 A N 3.915 126.370 122.820 -0.608 0.000 2.269 378 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 378 A C 0.142 177.460 177.584 -0.443 0.000 1.266 378 A CA -0.090 51.621 52.037 -0.544 0.000 0.894 378 A CB 0.816 19.373 19.000 -0.738 0.000 1.147 378 A HN 0.874 nan 8.150 nan 0.000 0.537 379 S N 1.639 117.141 115.700 -0.331 0.000 2.537 379 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 379 S C -0.518 173.967 174.600 -0.192 0.000 1.142 379 S CA 0.417 58.445 58.200 -0.287 0.000 0.870 379 S CB 1.383 64.459 63.200 -0.206 0.000 1.112 379 S HN 2.598 nan 8.310 nan 0.000 0.466 380 G N 1.425 110.097 108.800 -0.214 0.000 3.199 380 G HA2 0.442 4.402 3.960 -0.000 0.000 0.680 380 G HA3 0.442 4.402 3.960 -0.000 0.000 0.680 380 G C 0.854 175.580 174.900 -0.291 0.000 1.197 380 G CA 0.282 45.267 45.100 -0.193 0.000 1.143 380 G HN 2.167 nan 8.290 nan 0.000 0.492 381 G N 0.427 109.076 108.800 -0.252 0.000 2.273 381 G HA2 0.015 3.975 3.960 -0.000 0.000 0.280 381 G HA3 0.015 3.975 3.960 -0.000 0.000 0.280 381 G C 0.560 175.360 174.900 -0.167 0.000 1.047 381 G CA 1.134 46.071 45.100 -0.272 0.000 0.869 381 G HN 2.262 nan 8.290 nan 0.000 0.502 382 I N -2.554 117.909 120.570 -0.177 0.000 2.648 382 I HA 0.969 5.139 4.170 -0.000 0.000 0.304 382 I C 0.126 176.392 176.117 0.248 0.000 1.009 382 I CA -1.558 59.682 61.300 -0.101 0.000 1.114 382 I CB 1.960 39.761 38.000 -0.331 0.000 1.293 382 I HN 0.307 nan 8.210 nan 0.000 0.449 383 H N 1.281 120.718 119.070 0.611 0.000 2.943 383 H HA 0.473 5.029 4.556 -0.000 0.000 0.323 383 H C 0.724 176.204 175.328 0.252 0.000 1.296 383 H CA -0.446 55.760 56.048 0.262 0.000 1.155 383 H CB 0.555 30.196 29.762 -0.202 0.000 1.882 383 H HN 0.392 nan 8.280 nan 0.000 0.553 384 V N -2.673 117.366 119.914 0.209 0.000 2.313 384 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 384 V C 1.436 177.545 176.094 0.025 0.000 1.070 384 V CA 2.080 64.359 62.300 -0.035 0.000 1.057 384 V CB -1.341 30.346 31.823 -0.227 0.000 0.653 384 V HN 0.811 nan 8.190 nan 0.000 0.450 385 W N 0.442 121.904 121.300 0.269 0.000 2.421 385 W HA -0.012 4.648 4.660 -0.000 0.000 0.270 385 W C 2.487 179.001 176.519 -0.009 0.000 1.233 385 W CA 1.405 58.807 57.345 0.096 0.000 1.226 385 W CB -0.547 28.984 29.460 0.119 0.000 1.121 385 W HN 0.421 nan 8.180 nan 0.000 0.579 386 H N -1.366 117.858 119.070 0.255 0.000 2.548 386 H HA -0.039 4.517 4.556 -0.000 0.000 0.268 386 H C 2.009 177.440 175.328 0.172 0.000 0.975 386 H CA 0.745 56.880 56.048 0.145 0.000 1.195 386 H CB -0.053 29.725 29.762 0.027 0.000 1.397 386 H HN -0.036 nan 8.280 nan 0.000 0.572 387 M N 1.389 121.153 119.600 0.273 0.000 2.089 387 M HA -0.109 4.371 4.480 -0.000 0.000 0.257 387 M C -1.035 175.370 176.300 0.174 0.000 1.071 387 M CA 1.707 57.133 55.300 0.210 0.000 1.096 387 M CB -0.635 32.019 32.600 0.090 0.000 1.330 387 M HN 0.098 nan 8.290 nan 0.000 0.403 388 P HA -0.115 nan 4.420 nan 0.000 0.215 388 P C 1.181 178.558 177.300 0.129 0.000 1.157 388 P CA 2.349 65.527 63.100 0.129 0.000 0.868 388 P CB -0.333 31.446 31.700 0.132 0.000 0.788 389 A N -0.751 122.159 122.820 0.149 0.000 1.902 389 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 389 A C 2.239 179.894 177.584 0.118 0.000 1.181 389 A CA 1.534 53.642 52.037 0.119 0.000 0.623 389 A CB -1.708 17.375 19.000 0.138 0.000 0.818 389 A HN 0.091 nan 8.150 nan 0.000 0.443 390 L N -0.608 120.728 121.223 0.188 0.000 2.012 390 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 390 L C 2.533 179.576 176.870 0.287 0.000 1.073 390 L CA 1.278 56.288 54.840 0.283 0.000 0.748 390 L CB -0.674 41.552 42.059 0.280 0.000 0.891 390 L HN 0.245 nan 8.230 nan 0.000 0.431 391 V N -0.367 119.665 119.914 0.198 0.000 2.343 391 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 391 V C 2.599 178.760 176.094 0.112 0.000 1.051 391 V CA 1.783 64.178 62.300 0.159 0.000 1.036 391 V CB -0.518 31.378 31.823 0.121 0.000 0.654 391 V HN 0.489 nan 8.190 nan 0.000 0.451 392 E N 0.174 120.421 120.200 0.077 0.000 2.150 392 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 392 E C 2.115 178.698 176.600 -0.029 0.000 0.985 392 E CA 1.353 57.771 56.400 0.030 0.000 0.814 392 E CB -0.038 29.679 29.700 0.028 0.000 0.752 392 E HN 0.617 nan 8.360 nan 0.000 0.466 393 I N -0.558 119.960 120.570 -0.087 0.000 2.235 393 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 393 I C 1.888 177.765 176.117 -0.399 0.000 1.085 393 I CA 0.867 61.977 61.300 -0.316 0.000 1.378 393 I CB -0.192 37.468 38.000 -0.567 0.000 1.076 393 I HN 0.012 nan 8.210 nan 0.000 0.415 394 F N 0.519 120.470 119.950 0.002 0.000 2.530 394 F HA 0.322 4.849 4.527 -0.000 0.000 0.292 394 F C 1.548 177.356 175.800 0.012 0.000 1.109 394 F CA 0.648 58.649 58.000 0.002 0.000 1.450 394 F CB -0.649 38.349 39.000 -0.004 0.000 1.114 394 F HN 0.158 nan 8.300 nan 0.000 0.560 395 G N 0.637 109.546 108.800 0.182 0.000 2.681 395 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 395 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 395 G C 0.088 175.065 174.900 0.128 0.000 1.353 395 G CA -0.021 45.152 45.100 0.122 0.000 0.872 395 G HN 0.113 nan 8.290 nan 0.000 0.557 396 D N 0.438 120.896 120.400 0.096 0.000 2.183 396 D HA 0.053 4.693 4.640 -0.000 0.000 0.203 396 D C 0.880 177.222 176.300 0.071 0.000 0.969 396 D CA 1.201 55.250 54.000 0.083 0.000 0.842 396 D CB -0.128 40.719 40.800 0.078 0.000 0.957 396 D HN 0.379 nan 8.370 nan 0.000 0.484 397 D N 0.957 121.403 120.400 0.076 0.000 2.608 397 D HA 0.447 5.087 4.640 -0.000 0.000 0.224 397 D C -0.258 176.061 176.300 0.031 0.000 1.123 397 D CA 0.174 54.208 54.000 0.056 0.000 1.030 397 D CB 0.088 40.926 40.800 0.062 0.000 1.093 397 D HN 0.040 nan 8.370 nan 0.000 0.497 398 A N 0.311 123.121 122.820 -0.016 0.000 2.597 398 A HA 0.495 4.815 4.320 -0.000 0.000 0.292 398 A C -1.280 176.218 177.584 -0.144 0.000 1.057 398 A CA -0.796 51.167 52.037 -0.123 0.000 0.674 398 A CB 1.387 20.284 19.000 -0.171 0.000 1.278 398 A HN 0.379 nan 8.150 nan 0.000 0.416 399 C N 2.241 121.401 119.300 -0.234 0.000 2.319 399 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 399 C C -0.743 174.120 174.990 -0.212 0.000 1.277 399 C CA -0.579 58.350 59.018 -0.149 0.000 1.517 399 C CB -1.175 26.478 27.740 -0.144 0.000 2.206 399 C HN 0.663 nan 8.230 nan 0.000 0.486 400 L N 6.829 127.982 121.223 -0.117 0.000 2.272 400 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 400 L C -0.025 176.744 176.870 -0.168 0.000 1.032 400 L CA -0.058 54.671 54.840 -0.185 0.000 0.810 400 L CB 1.012 43.086 42.059 0.025 0.000 1.205 400 L HN 0.647 nan 8.230 nan 0.000 0.422 401 Q N 3.654 123.209 119.800 -0.408 0.000 2.312 401 Q HA 0.545 4.885 4.340 -0.000 0.000 0.263 401 Q C -1.481 174.174 176.000 -0.574 0.000 0.995 401 Q CA -0.515 55.112 55.803 -0.295 0.000 0.853 401 Q CB 2.455 31.075 28.738 -0.196 0.000 1.300 401 Q HN 0.396 nan 8.270 nan 0.000 0.448 402 F N 0.765 120.681 119.950 -0.058 0.000 2.532 402 F HA 0.353 4.880 4.527 -0.000 0.000 0.365 402 F C 0.854 176.626 175.800 -0.046 0.000 1.112 402 F CA -0.693 57.271 58.000 -0.061 0.000 1.082 402 F CB 1.309 40.276 39.000 -0.055 0.000 1.319 402 F HN 0.754 nan 8.300 nan 0.000 0.457 403 G N 1.561 110.393 108.800 0.055 0.000 2.624 403 G HA2 0.054 4.014 3.960 -0.000 0.000 0.216 403 G HA3 0.054 4.014 3.960 -0.000 0.000 0.216 403 G C 1.752 176.695 174.900 0.072 0.000 1.274 403 G CA 0.611 45.739 45.100 0.048 0.000 0.856 403 G HN 0.751 nan 8.290 nan 0.000 0.555 404 G N 0.570 109.402 108.800 0.054 0.000 2.448 404 G HA2 0.109 4.069 3.960 -0.000 0.000 0.219 404 G HA3 0.109 4.069 3.960 -0.000 0.000 0.219 404 G C 1.633 176.573 174.900 0.068 0.000 1.127 404 G CA 1.265 46.415 45.100 0.084 0.000 0.766 404 G HN 0.680 nan 8.290 nan 0.000 0.552 405 G N -0.731 108.057 108.800 -0.020 0.000 2.708 405 G HA2 0.147 4.107 3.960 -0.000 0.000 0.210 405 G HA3 0.147 4.107 3.960 -0.000 0.000 0.210 405 G C 1.352 176.321 174.900 0.115 0.000 1.141 405 G CA 1.522 46.524 45.100 -0.163 0.000 0.788 405 G HN 0.403 nan 8.290 nan 0.000 0.531 406 T N -0.037 114.630 114.554 0.188 0.000 3.174 406 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 406 T C 1.790 176.610 174.700 0.200 0.000 0.984 406 T CA -0.176 62.033 62.100 0.182 0.000 1.113 406 T CB -0.002 68.928 68.868 0.103 0.000 1.088 406 T HN 0.042 nan 8.240 nan 0.000 0.442 407 L N 1.733 123.049 121.223 0.155 0.000 2.610 407 L HA 0.302 4.642 4.340 -0.000 0.000 0.232 407 L C 2.117 179.102 176.870 0.193 0.000 1.149 407 L CA 0.736 55.656 54.840 0.133 0.000 0.872 407 L CB -0.260 41.843 42.059 0.074 0.000 0.992 407 L HN 0.367 nan 8.230 nan 0.000 0.447 408 G N -3.142 105.843 108.800 0.310 0.000 3.126 408 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.224 408 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.224 408 G C 0.529 175.638 174.900 0.348 0.000 1.142 408 G CA -0.286 45.046 45.100 0.387 0.000 0.759 408 G HN 0.284 nan 8.290 nan 0.000 0.550 409 H N 2.130 121.343 119.070 0.237 0.000 2.848 409 H HA 0.082 4.638 4.556 -0.000 0.000 0.341 409 H C -1.000 174.293 175.328 -0.057 0.000 1.060 409 H CA -1.047 55.002 56.048 0.002 0.000 1.444 409 H CB 2.046 31.822 29.762 0.024 0.000 1.446 409 H HN 0.020 nan 8.280 nan 0.000 0.583 410 P HA -0.145 nan 4.420 nan 0.000 0.219 410 P C 0.715 178.245 177.300 0.384 0.000 1.146 410 P CA 1.131 64.217 63.100 -0.024 0.000 0.808 410 P CB 0.082 31.651 31.700 -0.218 0.000 0.779 411 W N 0.373 121.869 121.300 0.326 0.000 3.278 411 W HA 0.495 5.155 4.660 0.000 0.000 0.308 411 W C 1.124 177.684 176.519 0.068 0.000 1.253 411 W CA 0.536 57.981 57.345 0.167 0.000 1.759 411 W CB -0.570 28.975 29.460 0.142 0.000 1.093 411 W HN 0.072 nan 8.180 nan 0.000 0.648 412 G N 0.600 109.572 108.800 0.286 0.000 2.462 412 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.685 412 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.685 412 G C 0.573 175.502 174.900 0.049 0.000 1.295 412 G CA -0.272 44.906 45.100 0.130 0.000 0.941 412 G HN -0.072 nan 8.290 nan 0.000 0.554 413 N N -0.025 118.679 118.700 0.007 0.000 2.084 413 N HA -0.015 4.725 4.740 -0.000 0.000 0.190 413 N C 2.743 178.197 175.510 -0.092 0.000 1.030 413 N CA 2.539 55.570 53.050 -0.033 0.000 0.849 413 N CB -0.705 37.754 38.487 -0.048 0.000 1.012 413 N HN 1.082 nan 8.380 nan 0.000 0.423 414 A N 1.513 124.265 122.820 -0.114 0.000 1.858 414 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 414 A C -0.142 177.356 177.584 -0.144 0.000 1.190 414 A CA 1.431 53.387 52.037 -0.135 0.000 0.617 414 A CB -1.546 17.372 19.000 -0.136 0.000 0.827 414 A HN 0.228 nan 8.150 nan 0.000 0.443 415 P HA -0.061 nan 4.420 nan 0.000 0.217 415 P C 1.714 178.663 177.300 -0.586 0.000 1.150 415 P CA 1.628 64.560 63.100 -0.281 0.000 0.832 415 P CB -0.307 31.301 31.700 -0.153 0.000 0.787 416 G N 0.099 108.551 108.800 -0.579 0.000 2.422 416 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 416 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 416 G C 1.621 176.430 174.900 -0.153 0.000 1.146 416 G CA 0.924 45.830 45.100 -0.324 0.000 0.769 416 G HN 0.304 nan 8.290 nan 0.000 0.547 417 A N 1.154 123.890 122.820 -0.140 0.000 1.898 417 A HA 0.329 4.649 4.320 -0.000 0.000 0.216 417 A C 2.820 180.330 177.584 -0.124 0.000 1.181 417 A CA 2.127 54.099 52.037 -0.109 0.000 0.620 417 A CB -0.789 18.155 19.000 -0.094 0.000 0.819 417 A HN 0.752 nan 8.150 nan 0.000 0.442 418 A N -0.025 122.717 122.820 -0.130 0.000 1.902 418 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 418 A C 2.502 180.014 177.584 -0.120 0.000 1.181 418 A CA 2.117 54.094 52.037 -0.100 0.000 0.623 418 A CB -1.037 17.918 19.000 -0.075 0.000 0.818 418 A HN 1.066 nan 8.150 nan 0.000 0.443 419 A N 0.328 123.052 122.820 -0.161 0.000 1.908 419 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 419 A C 1.966 179.429 177.584 -0.201 0.000 1.181 419 A CA 1.843 53.780 52.037 -0.167 0.000 0.627 419 A CB -0.619 18.324 19.000 -0.096 0.000 0.818 419 A HN 0.576 nan 8.150 nan 0.000 0.445 420 N N -0.782 117.776 118.700 -0.237 0.000 2.216 420 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 420 N C 1.891 177.264 175.510 -0.229 0.000 1.017 420 N CA 1.431 54.258 53.050 -0.371 0.000 0.861 420 N CB -0.371 37.780 38.487 -0.560 0.000 0.986 420 N HN 0.459 nan 8.380 nan 0.000 0.428 421 R N 1.428 121.842 120.500 -0.143 0.000 2.081 421 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 421 R C 1.962 178.238 176.300 -0.040 0.000 1.131 421 R CA 0.962 57.018 56.100 -0.073 0.000 0.960 421 R CB -0.805 29.463 30.300 -0.053 0.000 0.856 421 R HN -0.028 nan 8.270 nan 0.000 0.436 422 V N 0.833 120.719 119.914 -0.047 0.000 2.295 422 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 422 V C 2.370 178.443 176.094 -0.035 0.000 1.049 422 V CA 1.956 64.258 62.300 0.003 0.000 1.024 422 V CB -1.003 30.773 31.823 -0.078 0.000 0.648 422 V HN 0.535 nan 8.190 nan 0.000 0.447 423 A N -0.123 122.623 122.820 -0.123 0.000 1.902 423 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 423 A C 2.175 179.731 177.584 -0.046 0.000 1.181 423 A CA 2.194 54.155 52.037 -0.127 0.000 0.623 423 A CB -0.607 18.274 19.000 -0.199 0.000 0.818 423 A HN 0.467 nan 8.150 nan 0.000 0.443 424 L N 0.162 121.362 121.223 -0.038 0.000 2.017 424 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 424 L C 2.199 179.092 176.870 0.038 0.000 1.073 424 L CA 2.521 57.370 54.840 0.016 0.000 0.745 424 L CB -0.683 41.387 42.059 0.018 0.000 0.894 424 L HN 0.519 nan 8.230 nan 0.000 0.432 425 E N -0.272 119.954 120.200 0.042 0.000 2.106 425 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 425 E C 2.148 178.801 176.600 0.087 0.000 0.984 425 E CA 1.022 57.460 56.400 0.064 0.000 0.806 425 E CB -0.307 29.436 29.700 0.072 0.000 0.750 425 E HN 0.672 nan 8.360 nan 0.000 0.458 426 A N 1.082 123.968 122.820 0.110 0.000 1.877 426 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 426 A C 2.466 180.103 177.584 0.088 0.000 1.186 426 A CA 1.271 53.390 52.037 0.136 0.000 0.620 426 A CB -0.878 18.202 19.000 0.134 0.000 0.822 426 A HN 0.345 nan 8.150 nan 0.000 0.443 427 C N -1.120 118.219 119.300 0.065 0.000 2.440 427 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 427 C C 3.033 178.062 174.990 0.065 0.000 1.295 427 C CA 1.473 60.529 59.018 0.064 0.000 1.738 427 C CB -1.461 26.319 27.740 0.065 0.000 1.987 427 C HN 0.651 nan 8.230 nan 0.000 0.492 428 T N 0.203 114.796 114.554 0.064 0.000 2.777 428 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 428 T C 1.857 176.589 174.700 0.054 0.000 1.040 428 T CA 1.651 63.787 62.100 0.060 0.000 1.141 428 T CB -0.360 68.542 68.868 0.057 0.000 0.868 428 T HN 0.681 nan 8.240 nan 0.000 0.444 429 Q N 0.797 120.631 119.800 0.056 0.000 2.050 429 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 429 Q C 2.534 178.562 176.000 0.047 0.000 0.980 429 Q CA 1.568 57.400 55.803 0.048 0.000 0.840 429 Q CB -0.348 28.420 28.738 0.050 0.000 0.898 429 Q HN 0.513 nan 8.270 nan 0.000 0.424 430 A N 1.535 124.389 122.820 0.057 0.000 1.883 430 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 430 A C 2.179 179.790 177.584 0.046 0.000 1.186 430 A CA 1.745 53.814 52.037 0.054 0.000 0.624 430 A CB -0.826 18.210 19.000 0.061 0.000 0.822 430 A HN 0.478 nan 8.150 nan 0.000 0.444 431 R N -0.372 120.157 120.500 0.048 0.000 2.073 431 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 431 R C 1.781 178.104 176.300 0.038 0.000 1.134 431 R CA 1.919 58.045 56.100 0.044 0.000 0.952 431 R CB -0.435 29.894 30.300 0.048 0.000 0.850 431 R HN 0.526 nan 8.270 nan 0.000 0.433 432 N N 1.076 119.799 118.700 0.038 0.000 2.205 432 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 432 N C 1.150 176.676 175.510 0.027 0.000 1.015 432 N CA 1.506 54.575 53.050 0.032 0.000 0.862 432 N CB -0.169 38.336 38.487 0.031 0.000 0.986 432 N HN 0.462 nan 8.380 nan 0.000 0.429 433 E N -0.783 119.434 120.200 0.028 0.000 2.482 433 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 433 E C 0.816 177.431 176.600 0.024 0.000 1.047 433 E CA 0.413 56.828 56.400 0.024 0.000 0.869 433 E CB 0.052 29.768 29.700 0.026 0.000 0.836 433 E HN 0.447 nan 8.360 nan 0.000 0.520 434 G N 1.784 110.599 108.800 0.026 0.000 2.179 434 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 434 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 434 G C 0.134 175.050 174.900 0.027 0.000 0.990 434 G CA -0.349 44.766 45.100 0.025 0.000 0.646 434 G HN 0.116 nan 8.290 nan 0.000 0.517 435 R N 0.477 120.996 120.500 0.032 0.000 2.539 435 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 435 R C -0.579 175.742 176.300 0.035 0.000 1.077 435 R CA -0.350 55.771 56.100 0.034 0.000 1.097 435 R CB 0.583 30.907 30.300 0.041 0.000 1.018 435 R HN 0.142 nan 8.270 nan 0.000 0.483 436 D N 3.061 123.481 120.400 0.034 0.000 2.393 436 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 436 D C 1.031 177.355 176.300 0.040 0.000 1.192 436 D CA -0.065 53.954 54.000 0.032 0.000 0.882 436 D CB 0.690 41.506 40.800 0.027 0.000 1.038 436 D HN 0.440 nan 8.370 nan 0.000 0.499 437 L N 3.000 124.250 121.223 0.045 0.000 2.127 437 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 437 L C 2.336 179.240 176.870 0.057 0.000 1.089 437 L CA 1.247 56.121 54.840 0.056 0.000 0.757 437 L CB -0.300 41.795 42.059 0.060 0.000 0.899 437 L HN 0.437 nan 8.230 nan 0.000 0.434 438 A N 0.020 122.866 122.820 0.044 0.000 2.015 438 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 438 A C 2.359 179.966 177.584 0.040 0.000 1.163 438 A CA 1.398 53.459 52.037 0.039 0.000 0.646 438 A CB -0.261 18.753 19.000 0.024 0.000 0.806 438 A HN 0.399 nan 8.150 nan 0.000 0.448 439 R N -1.237 119.286 120.500 0.038 0.000 2.221 439 R HA 0.125 4.465 4.340 -0.000 0.000 0.195 439 R C 1.062 177.388 176.300 0.043 0.000 0.956 439 R CA 0.860 56.981 56.100 0.035 0.000 1.064 439 R CB 0.129 30.445 30.300 0.027 0.000 1.049 439 R HN 0.535 nan 8.270 nan 0.000 0.534 440 E N 0.155 120.385 120.200 0.050 0.000 2.498 440 E HA 0.111 4.461 4.350 -0.000 0.000 0.203 440 E C 1.503 178.148 176.600 0.075 0.000 1.013 440 E CA 0.062 56.497 56.400 0.057 0.000 0.927 440 E CB 0.813 30.544 29.700 0.051 0.000 1.012 440 E HN 0.341 nan 8.360 nan 0.000 0.482 441 G N 1.714 110.564 108.800 0.083 0.000 2.529 441 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 441 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 441 G C 1.520 176.507 174.900 0.145 0.000 1.177 441 G CA 1.059 46.223 45.100 0.107 0.000 0.773 441 G HN 0.409 nan 8.290 nan 0.000 0.573 442 G N 0.549 109.450 108.800 0.169 0.000 2.440 442 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 442 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 442 G C 1.492 176.519 174.900 0.212 0.000 1.154 442 G CA 1.338 46.592 45.100 0.257 0.000 0.767 442 G HN 0.388 nan 8.290 nan 0.000 0.552 443 D N 0.225 120.702 120.400 0.128 0.000 2.144 443 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 443 D C 2.769 179.117 176.300 0.080 0.000 0.978 443 D CA 0.616 54.675 54.000 0.097 0.000 0.833 443 D CB -0.239 40.605 40.800 0.072 0.000 0.961 443 D HN 0.215 nan 8.370 nan 0.000 0.470 444 V N 1.833 121.793 119.914 0.077 0.000 2.295 444 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 444 V C 2.515 178.619 176.094 0.017 0.000 1.049 444 V CA 1.031 63.367 62.300 0.061 0.000 1.024 444 V CB -0.225 31.636 31.823 0.064 0.000 0.648 444 V HN 0.166 nan 8.190 nan 0.000 0.447 445 I N -0.105 120.459 120.570 -0.009 0.000 2.179 445 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 445 I C 2.644 178.648 176.117 -0.188 0.000 1.088 445 I CA 1.650 62.855 61.300 -0.158 0.000 1.357 445 I CB -1.225 36.607 38.000 -0.280 0.000 1.051 445 I HN 0.312 nan 8.210 nan 0.000 0.409 446 R N 0.201 120.680 120.500 -0.036 0.000 2.096 446 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 446 R C 2.483 178.751 176.300 -0.053 0.000 1.127 446 R CA 1.544 57.640 56.100 -0.007 0.000 0.968 446 R CB -0.213 30.152 30.300 0.108 0.000 0.861 446 R HN 0.283 nan 8.270 nan 0.000 0.440 447 S N 0.581 116.271 115.700 -0.016 0.000 2.368 447 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 447 S C 2.019 176.574 174.600 -0.074 0.000 1.029 447 S CA 1.183 59.396 58.200 0.023 0.000 0.988 447 S CB -0.077 63.184 63.200 0.101 0.000 0.838 447 S HN 0.472 nan 8.310 nan 0.000 0.462 448 A N 0.301 122.996 122.820 -0.208 0.000 2.015 448 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 448 A C 2.276 179.243 177.584 -1.028 0.000 1.163 448 A CA 1.239 52.846 52.037 -0.716 0.000 0.646 448 A CB -1.134 17.568 19.000 -0.498 0.000 0.806 448 A HN 0.616 nan 8.150 nan 0.000 0.448 449 C N -0.468 118.506 119.300 -0.544 0.000 2.419 449 C HA -0.056 4.404 4.460 -0.000 0.000 0.283 449 C C 2.586 177.376 174.990 -0.333 0.000 1.373 449 C CA 1.141 59.903 59.018 -0.426 0.000 1.781 449 C CB -1.098 26.482 27.740 -0.268 0.000 1.886 449 C HN 0.612 nan 8.230 nan 0.000 0.520 450 K N 0.489 120.726 120.400 -0.272 0.000 2.097 450 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 450 K C 1.767 178.367 176.600 0.001 0.000 1.049 450 K CA 1.553 57.792 56.287 -0.079 0.000 0.933 450 K CB -0.150 32.374 32.500 0.041 0.000 0.717 450 K HN 0.819 nan 8.250 nan 0.000 0.442 451 W N -0.814 120.483 121.300 -0.005 0.000 3.127 451 W HA 0.349 5.009 4.660 -0.000 0.000 0.344 451 W C 0.032 176.552 176.519 0.002 0.000 1.151 451 W CA -0.415 56.930 57.345 0.001 0.000 1.765 451 W CB 0.003 29.462 29.460 -0.002 0.000 1.085 451 W HN -0.185 nan 8.180 nan 0.000 0.596 452 S N 3.789 119.276 115.700 -0.356 0.000 2.622 452 S HA 0.312 4.782 4.470 -0.000 0.000 0.283 452 S C -0.964 173.523 174.600 -0.189 0.000 1.197 452 S CA -1.342 56.695 58.200 -0.272 0.000 1.146 452 S CB 1.219 64.053 63.200 -0.610 0.000 1.007 452 S HN -0.209 nan 8.310 nan 0.000 0.478 453 P HA -0.080 nan 4.420 nan 0.000 0.220 453 P C 0.775 177.994 177.300 -0.135 0.000 1.148 453 P CA 1.012 64.133 63.100 0.035 0.000 0.803 453 P CB 0.335 32.196 31.700 0.268 0.000 0.782 454 E N -0.009 120.137 120.200 -0.090 0.000 2.077 454 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 454 E C 2.004 178.464 176.600 -0.234 0.000 0.989 454 E CA 0.741 57.006 56.400 -0.226 0.000 0.800 454 E CB -1.211 28.431 29.700 -0.097 0.000 0.746 454 E HN 0.150 nan 8.360 nan 0.000 0.452 455 L N 0.257 121.327 121.223 -0.254 0.000 2.072 455 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 455 L C 2.020 178.685 176.870 -0.343 0.000 1.079 455 L CA 1.875 56.535 54.840 -0.300 0.000 0.752 455 L CB -0.812 41.017 42.059 -0.384 0.000 0.906 455 L HN 0.101 nan 8.230 nan 0.000 0.436 456 A N -0.208 122.417 122.820 -0.325 0.000 1.908 456 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 456 A C 2.467 179.854 177.584 -0.327 0.000 1.181 456 A CA 1.991 53.861 52.037 -0.278 0.000 0.627 456 A CB -1.235 17.650 19.000 -0.193 0.000 0.818 456 A HN 0.585 nan 8.150 nan 0.000 0.445 457 A N -0.315 122.219 122.820 -0.476 0.000 1.902 457 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 457 A C 2.494 179.637 177.584 -0.735 0.000 1.181 457 A CA 2.142 53.768 52.037 -0.685 0.000 0.623 457 A CB -0.947 17.286 19.000 -1.279 0.000 0.818 457 A HN 1.061 nan 8.150 nan 0.000 0.443 458 A N -1.108 121.332 122.820 -0.632 0.000 1.898 458 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 458 A C 2.291 179.673 177.584 -0.336 0.000 1.181 458 A CA 1.542 53.257 52.037 -0.537 0.000 0.620 458 A CB -1.237 17.711 19.000 -0.087 0.000 0.819 458 A HN 0.585 nan 8.150 nan 0.000 0.442 459 C N -0.505 118.616 119.300 -0.298 0.000 2.413 459 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 459 C C 2.715 177.793 174.990 0.147 0.000 1.248 459 C CA 1.273 60.198 59.018 -0.154 0.000 1.742 459 C CB -0.925 26.611 27.740 -0.340 0.000 2.017 459 C HN 0.720 nan 8.230 nan 0.000 0.481 460 E N 1.005 121.150 120.200 -0.091 0.000 2.110 460 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 460 E C 2.098 178.580 176.600 -0.197 0.000 0.988 460 E CA 1.469 57.807 56.400 -0.103 0.000 0.804 460 E CB -0.077 29.524 29.700 -0.164 0.000 0.745 460 E HN 0.468 nan 8.360 nan 0.000 0.458 461 V N -0.016 119.646 119.914 -0.421 0.000 2.379 461 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 461 V C 1.646 177.419 176.094 -0.536 0.000 1.044 461 V CA 1.418 63.338 62.300 -0.633 0.000 1.036 461 V CB -0.435 30.677 31.823 -1.185 0.000 0.664 461 V HN 0.367 nan 8.190 nan 0.000 0.453 462 W N -0.030 121.183 121.300 -0.144 0.000 2.966 462 W HA 0.352 5.012 4.660 -0.000 0.000 0.406 462 W C 1.812 178.204 176.519 -0.212 0.000 1.027 462 W CA -0.926 56.253 57.345 -0.278 0.000 1.930 462 W CB -0.307 28.760 29.460 -0.656 0.000 1.144 462 W HN 0.280 nan 8.180 nan 0.000 0.626 463 K N 1.381 121.838 120.400 0.094 0.000 2.044 463 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 463 K C 1.300 177.721 176.600 -0.299 0.000 1.049 463 K CA 1.760 57.939 56.287 -0.180 0.000 0.927 463 K CB 0.255 32.685 32.500 -0.116 0.000 0.713 463 K HN -0.107 nan 8.250 nan 0.000 0.443 464 E N 0.468 120.576 120.200 -0.153 0.000 2.489 464 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 464 E C 0.154 176.700 176.600 -0.090 0.000 1.057 464 E CA 0.148 56.466 56.400 -0.137 0.000 0.866 464 E CB 0.247 29.884 29.700 -0.104 0.000 0.916 464 E HN 0.278 nan 8.360 nan 0.000 0.500 465 I N 2.244 122.800 120.570 -0.024 0.000 2.379 465 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 465 I C 0.452 176.606 176.117 0.061 0.000 1.063 465 I CA 0.169 61.478 61.300 0.016 0.000 1.351 465 I CB -0.068 38.021 38.000 0.148 0.000 1.410 465 I HN -0.240 nan 8.210 nan 0.000 0.505 466 K N 5.590 125.884 120.400 -0.177 0.000 2.480 466 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 466 K C -1.479 174.870 176.600 -0.419 0.000 0.990 466 K CA -0.620 55.602 56.287 -0.108 0.000 0.857 466 K CB 2.544 35.013 32.500 -0.053 0.000 1.384 466 K HN 0.138 nan 8.250 nan 0.000 0.446 467 F N 1.522 121.543 119.950 0.119 0.000 2.532 467 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 467 F C -0.589 175.222 175.800 0.017 0.000 1.112 467 F CA -0.491 57.576 58.000 0.111 0.000 1.082 467 F CB 1.586 40.698 39.000 0.187 0.000 1.319 467 F HN 0.302 nan 8.300 nan 0.000 0.457 468 E N 3.777 123.885 120.200 -0.152 0.000 2.279 468 E HA 0.532 4.882 4.350 -0.000 0.000 0.252 468 E C -1.314 175.004 176.600 -0.469 0.000 0.894 468 E CA -0.460 55.838 56.400 -0.171 0.000 0.785 468 E CB 1.834 31.445 29.700 -0.148 0.000 1.237 468 E HN 0.290 nan 8.360 nan 0.000 0.418 469 F N 0.395 120.393 119.950 0.080 0.000 2.629 469 F HA 0.217 4.744 4.527 -0.000 0.000 0.316 469 F C 0.179 176.009 175.800 0.049 0.000 1.081 469 F CA -1.185 56.852 58.000 0.063 0.000 0.954 469 F CB 1.357 40.401 39.000 0.073 0.000 1.337 469 F HN 0.250 nan 8.300 nan 0.000 0.474 470 D N 0.786 121.337 120.400 0.252 0.000 2.458 470 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 470 D C -0.456 175.928 176.300 0.140 0.000 1.146 470 D CA 0.470 54.559 54.000 0.148 0.000 0.877 470 D CB 0.737 41.608 40.800 0.118 0.000 1.176 470 D HN 0.413 nan 8.370 nan 0.000 0.461 471 T N 5.743 120.361 114.554 0.107 0.000 2.794 471 T HA 0.109 4.459 4.350 -0.000 0.000 0.296 471 T C 1.417 176.164 174.700 0.078 0.000 0.949 471 T CA -0.729 61.427 62.100 0.094 0.000 1.101 471 T CB 0.773 69.692 68.868 0.085 0.000 0.905 471 T HN 0.300 nan 8.240 nan 0.000 0.516 472 I N 1.739 122.350 120.570 0.069 0.000 2.296 472 I HA 0.019 4.189 4.170 -0.000 0.000 0.242 472 I C 1.403 177.564 176.117 0.074 0.000 1.087 472 I CA 0.866 62.202 61.300 0.060 0.000 1.393 472 I CB -0.672 37.351 38.000 0.039 0.000 1.093 472 I HN 0.585 nan 8.210 nan 0.000 0.421 473 D N 3.097 123.547 120.400 0.084 0.000 2.545 473 D HA 0.067 4.707 4.640 -0.000 0.000 0.227 473 D C -0.015 176.371 176.300 0.142 0.000 1.150 473 D CA 0.202 54.273 54.000 0.118 0.000 1.046 473 D CB -0.144 40.725 40.800 0.115 0.000 1.098 473 D HN 0.113 nan 8.370 nan 0.000 0.502 474 K N 2.249 122.722 120.400 0.121 0.000 2.095 474 K HA 0.286 4.606 4.320 -0.000 0.000 0.252 474 K C 0.384 177.054 176.600 0.115 0.000 0.977 474 K CA -1.115 55.236 56.287 0.106 0.000 0.900 474 K CB 1.476 34.021 32.500 0.075 0.000 1.060 474 K HN 0.197 nan 8.250 nan 0.000 0.449 475 L N 0.000 121.278 121.223 0.091 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.886 54.840 0.077 0.000 0.813 475 L CB 0.000 42.077 42.059 0.031 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502