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 1uzh_1_O 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 -0.001 0.000 1.349 7 T CB 0.000 68.868 68.868 0.000 0.000 0.612 8 K N 1.597 121.997 120.400 -0.000 0.000 2.379 8 K HA 0.597 4.917 4.320 0.000 0.000 0.284 8 K C 0.561 177.161 176.600 0.001 0.000 1.044 8 K CA -0.389 55.898 56.287 -0.000 0.000 0.974 8 K CB 0.326 32.825 32.500 -0.001 0.000 0.962 8 K HN 0.851 nan 8.250 nan 0.000 0.474 9 A N 3.917 126.738 122.820 0.001 0.000 2.520 9 A HA 0.278 4.598 4.320 0.000 0.000 0.245 9 A C 0.632 178.219 177.584 0.006 0.000 1.072 9 A CA 0.240 52.280 52.037 0.005 0.000 0.761 9 A CB 0.281 19.284 19.000 0.004 0.000 1.004 9 A HN 0.932 nan 8.150 nan 0.000 0.499 10 G N 0.673 109.479 108.800 0.010 0.000 2.516 10 G HA2 0.533 4.494 3.960 0.000 0.000 0.276 10 G HA3 0.533 4.494 3.960 0.000 0.000 0.276 10 G C 0.556 175.466 174.900 0.016 0.000 1.390 10 G CA -0.095 45.011 45.100 0.011 0.000 1.050 10 G HN 1.650 nan 8.290 nan 0.000 0.519 11 A N -0.619 122.212 122.820 0.018 0.000 2.537 11 A HA 0.530 4.851 4.320 0.000 0.000 0.260 11 A C 0.873 178.486 177.584 0.048 0.000 1.082 11 A CA 0.641 52.694 52.037 0.026 0.000 0.765 11 A CB -0.597 18.417 19.000 0.023 0.000 1.019 11 A HN 1.263 nan 8.150 nan 0.000 0.507 12 G N 0.712 109.545 108.800 0.055 0.000 2.820 12 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 12 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 12 G C -0.651 174.343 174.900 0.157 0.000 1.323 12 G CA -0.732 44.425 45.100 0.094 0.000 1.055 12 G HN 0.712 nan 8.290 nan 0.000 0.520 13 F N 0.977 120.950 119.950 0.037 0.000 2.445 13 F HA 0.539 5.066 4.527 0.000 0.000 0.359 13 F C 0.307 176.124 175.800 0.028 0.000 1.101 13 F CA -0.987 57.046 58.000 0.055 0.000 1.177 13 F CB 0.938 39.999 39.000 0.101 0.000 1.110 13 F HN 0.205 nan 8.300 nan 0.000 0.522 14 K N 6.208 126.348 120.400 -0.433 0.000 2.535 14 K HA 0.663 4.983 4.320 0.000 0.000 0.253 14 K C -0.936 175.270 176.600 -0.658 0.000 0.953 14 K CA -0.725 55.239 56.287 -0.539 0.000 0.863 14 K CB 1.178 33.548 32.500 -0.217 0.000 1.111 14 K HN 0.807 nan 8.250 nan 0.000 0.431 15 A N 2.640 124.952 122.820 -0.847 0.000 2.445 15 A HA 0.637 4.957 4.320 0.000 0.000 0.242 15 A C 0.442 177.903 177.584 -0.205 0.000 1.075 15 A CA 0.855 52.617 52.037 -0.459 0.000 0.777 15 A CB 0.135 18.951 19.000 -0.307 0.000 1.013 15 A HN 1.020 nan 8.150 nan 0.000 0.493 16 G N -0.810 107.917 108.800 -0.121 0.000 2.381 16 G HA2 0.324 4.284 3.960 0.000 0.000 0.672 16 G HA3 0.324 4.284 3.960 0.000 0.000 0.672 16 G C -0.960 173.875 174.900 -0.108 0.000 1.324 16 G CA -0.437 44.606 45.100 -0.095 0.000 0.975 16 G HN 1.399 nan 8.290 nan 0.000 0.593 17 V N 1.598 121.473 119.914 -0.064 0.000 2.498 17 V HA 0.627 4.747 4.120 0.000 0.000 0.279 17 V C 0.717 176.778 176.094 -0.054 0.000 1.048 17 V CA 0.595 62.860 62.300 -0.058 0.000 0.967 17 V CB 1.074 32.930 31.823 0.055 0.000 0.988 17 V HN 1.047 nan 8.190 nan 0.000 0.473 18 K N 2.045 122.393 120.400 -0.087 0.000 2.409 18 K HA 0.637 4.957 4.320 0.000 0.000 0.252 18 K C -1.375 175.165 176.600 -0.101 0.000 1.036 18 K CA -1.098 55.150 56.287 -0.065 0.000 0.871 18 K CB 1.586 34.059 32.500 -0.045 0.000 1.374 18 K HN 0.313 nan 8.250 nan 0.000 0.459 19 D N 0.803 121.177 120.400 -0.044 0.000 2.424 19 D HA 0.053 4.693 4.640 0.000 0.000 0.244 19 D C 0.536 176.854 176.300 0.030 0.000 1.134 19 D CA 0.122 54.115 54.000 -0.012 0.000 0.881 19 D CB 0.239 41.061 40.800 0.037 0.000 1.191 19 D HN 0.447 nan 8.370 nan 0.000 0.445 20 Y N 1.406 121.760 120.300 0.090 0.000 2.207 20 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 20 Y C 2.389 178.410 175.900 0.203 0.000 1.156 20 Y CA 1.249 59.444 58.100 0.159 0.000 1.182 20 Y CB -0.257 38.231 38.460 0.046 0.000 0.979 20 Y HN 0.460 nan 8.280 nan 0.000 0.521 21 R N 0.492 121.155 120.500 0.272 0.000 2.159 21 R HA -0.151 4.189 4.340 0.000 0.000 0.237 21 R C 1.701 178.116 176.300 0.192 0.000 1.131 21 R CA 1.671 57.906 56.100 0.224 0.000 0.982 21 R CB -1.121 29.249 30.300 0.117 0.000 0.868 21 R HN 0.357 nan 8.270 nan 0.000 0.453 22 L N 0.745 122.047 121.223 0.132 0.000 2.191 22 L HA -0.095 4.245 4.340 0.000 0.000 0.212 22 L C 1.489 178.367 176.870 0.013 0.000 1.103 22 L CA 1.507 56.387 54.840 0.067 0.000 0.769 22 L CB -0.219 41.863 42.059 0.038 0.000 0.908 22 L HN 0.342 nan 8.230 nan 0.000 0.438 23 T N -3.294 111.256 114.554 -0.007 0.000 2.987 23 T HA 0.058 4.408 4.350 0.000 0.000 0.248 23 T C 0.953 175.429 174.700 -0.374 0.000 0.997 23 T CA 0.218 62.162 62.100 -0.260 0.000 1.013 23 T CB 0.199 68.795 68.868 -0.453 0.000 1.077 23 T HN 0.116 nan 8.240 nan 0.000 0.483 24 Y N -0.414 119.927 120.300 0.068 0.000 2.445 24 Y HA 0.422 4.972 4.550 0.000 0.000 0.247 24 Y C -0.009 175.940 175.900 0.083 0.000 1.129 24 Y CA -1.236 56.888 58.100 0.040 0.000 1.251 24 Y CB 0.501 38.984 38.460 0.038 0.000 1.176 24 Y HN 0.166 nan 8.280 nan 0.000 0.522 25 Y N 2.304 122.653 120.300 0.082 0.000 2.434 25 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 25 Y C 0.035 175.953 175.900 0.031 0.000 0.965 25 Y CA -1.363 56.764 58.100 0.045 0.000 1.205 25 Y CB 0.632 39.112 38.460 0.034 0.000 1.121 25 Y HN 0.033 nan 8.280 nan 0.000 0.507 26 T N 5.687 120.051 114.554 -0.317 0.000 3.327 26 T HA 0.275 4.625 4.350 0.000 0.000 0.373 26 T C -2.295 172.250 174.700 -0.258 0.000 1.589 26 T CA -1.827 60.115 62.100 -0.262 0.000 1.497 26 T CB 1.044 69.841 68.868 -0.117 0.000 1.032 26 T HN 0.473 nan 8.240 nan 0.000 0.640 27 P HA 0.041 nan 4.420 nan 0.000 0.230 27 P C 0.181 177.447 177.300 -0.056 0.000 1.158 27 P CA 0.713 63.639 63.100 -0.291 0.000 0.769 27 P CB 0.255 31.733 31.700 -0.370 0.000 0.807 28 D N -1.941 118.435 120.400 -0.040 0.000 2.369 28 D HA 0.005 4.645 4.640 0.000 0.000 0.211 28 D C 0.409 176.732 176.300 0.038 0.000 1.077 28 D CA -0.373 53.628 54.000 0.001 0.000 0.842 28 D CB -0.447 40.344 40.800 -0.015 0.000 0.947 28 D HN 0.176 nan 8.370 nan 0.000 0.509 29 Y N 2.022 122.288 120.300 -0.056 0.000 2.620 29 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 29 Y C -0.102 175.737 175.900 -0.102 0.000 1.186 29 Y CA -0.161 57.895 58.100 -0.072 0.000 1.467 29 Y CB 0.556 38.978 38.460 -0.063 0.000 1.262 29 Y HN -0.324 nan 8.280 nan 0.000 0.550 30 V N 8.561 128.036 119.914 -0.731 0.000 2.364 30 V HA 0.201 4.321 4.120 0.000 0.000 0.272 30 V C -0.207 175.229 176.094 -1.095 0.000 1.036 30 V CA -0.791 61.116 62.300 -0.655 0.000 0.880 30 V CB 0.713 32.308 31.823 -0.380 0.000 0.991 30 V HN 0.734 nan 8.190 nan 0.000 0.460 31 V N 4.357 123.786 119.914 -0.808 0.000 2.740 31 V HA 0.392 4.512 4.120 0.000 0.000 0.303 31 V C 0.417 176.283 176.094 -0.380 0.000 1.054 31 V CA -0.419 61.500 62.300 -0.634 0.000 1.106 31 V CB 0.211 31.735 31.823 -0.497 0.000 0.957 31 V HN 0.848 nan 8.190 nan 0.000 0.486 32 R N 2.900 123.266 120.500 -0.222 0.000 2.500 32 R HA 0.346 4.686 4.340 0.000 0.000 0.277 32 R C 0.388 176.641 176.300 -0.079 0.000 1.026 32 R CA -0.525 55.503 56.100 -0.119 0.000 1.058 32 R CB 0.748 31.026 30.300 -0.037 0.000 1.078 32 R HN 0.780 nan 8.270 nan 0.000 0.509 33 D N 0.423 120.788 120.400 -0.058 0.000 2.371 33 D HA -0.087 4.553 4.640 0.000 0.000 0.221 33 D C 1.278 177.564 176.300 -0.023 0.000 0.986 33 D CA 1.287 55.262 54.000 -0.042 0.000 0.899 33 D CB 0.209 40.993 40.800 -0.026 0.000 0.902 33 D HN 0.628 nan 8.370 nan 0.000 0.530 34 T N -2.528 112.022 114.554 -0.007 0.000 3.086 34 T HA 0.039 4.389 4.350 0.000 0.000 0.250 34 T C 0.519 175.231 174.700 0.020 0.000 1.074 34 T CA -0.503 61.607 62.100 0.017 0.000 0.988 34 T CB 0.406 69.297 68.868 0.038 0.000 0.988 34 T HN -0.249 nan 8.240 nan 0.000 0.530 35 D N 1.677 122.085 120.400 0.013 0.000 2.382 35 D HA 0.333 4.974 4.640 0.000 0.000 0.245 35 D C -0.213 176.082 176.300 -0.008 0.000 1.120 35 D CA -0.440 53.588 54.000 0.046 0.000 0.890 35 D CB 0.712 41.544 40.800 0.054 0.000 1.201 35 D HN 0.188 nan 8.370 nan 0.000 0.433 36 I N 2.271 122.862 120.570 0.034 0.000 2.371 36 I HA 0.128 4.298 4.170 0.000 0.000 0.290 36 I C 0.046 176.204 176.117 0.069 0.000 1.028 36 I CA -0.113 61.141 61.300 -0.076 0.000 1.345 36 I CB 0.503 38.312 38.000 -0.320 0.000 1.407 36 I HN 0.055 nan 8.210 nan 0.000 0.501 37 L N 6.182 127.312 121.223 -0.154 0.000 2.325 37 L HA 0.868 5.208 4.340 0.000 0.000 0.278 37 L C 0.013 176.771 176.870 -0.188 0.000 1.023 37 L CA -0.766 53.973 54.840 -0.169 0.000 0.811 37 L CB 1.466 43.183 42.059 -0.569 0.000 1.249 37 L HN 0.654 nan 8.230 nan 0.000 0.431 38 A N 2.041 124.958 122.820 0.161 0.000 2.371 38 A HA 0.858 5.178 4.320 0.000 0.000 0.311 38 A C -0.637 177.048 177.584 0.169 0.000 1.068 38 A CA -0.546 51.544 52.037 0.089 0.000 0.744 38 A CB 1.692 20.694 19.000 0.003 0.000 1.239 38 A HN 0.754 nan 8.150 nan 0.000 0.435 39 A N 1.925 124.730 122.820 -0.024 0.000 2.256 39 A HA 0.709 5.029 4.320 0.000 0.000 0.317 39 A C -1.128 176.135 177.584 -0.535 0.000 1.318 39 A CA -0.271 51.523 52.037 -0.406 0.000 0.894 39 A CB -0.245 18.352 19.000 -0.671 0.000 1.165 39 A HN 0.616 nan 8.150 nan 0.000 0.525 40 F N 1.588 121.353 119.950 -0.308 0.000 2.415 40 F HA 0.439 4.966 4.527 0.000 0.000 0.348 40 F C 0.998 176.655 175.800 -0.238 0.000 1.119 40 F CA -0.322 57.531 58.000 -0.245 0.000 1.069 40 F CB 1.552 40.418 39.000 -0.223 0.000 1.124 40 F HN 0.601 nan 8.300 nan 0.000 0.472 41 R N 5.789 126.281 120.500 -0.014 0.000 2.220 41 R HA 0.374 4.715 4.340 0.000 0.000 0.340 41 R C -0.766 175.548 176.300 0.024 0.000 1.076 41 R CA -0.231 55.870 56.100 0.002 0.000 0.920 41 R CB 0.396 30.698 30.300 0.002 0.000 1.062 41 R HN 0.852 nan 8.270 nan 0.000 0.469 42 M N 3.902 123.526 119.600 0.039 0.000 2.311 42 M HA 0.313 4.793 4.480 0.000 0.000 0.325 42 M C -1.369 174.985 176.300 0.089 0.000 1.061 42 M CA -0.233 55.076 55.300 0.014 0.000 0.957 42 M CB 2.262 34.840 32.600 -0.038 0.000 1.646 42 M HN 0.389 nan 8.290 nan 0.000 0.434 43 T N 6.238 120.828 114.554 0.060 0.000 2.963 43 T HA 0.484 4.834 4.350 0.000 0.000 0.343 43 T C -2.666 172.074 174.700 0.067 0.000 1.146 43 T CA -1.104 61.047 62.100 0.085 0.000 1.016 43 T CB 0.826 69.734 68.868 0.067 0.000 1.046 43 T HN 0.472 nan 8.240 nan 0.000 0.496 44 P HA 0.191 nan 4.420 nan 0.000 0.274 44 P C 0.070 177.397 177.300 0.045 0.000 1.231 44 P CA -0.674 62.449 63.100 0.038 0.000 0.790 44 P CB 0.610 32.319 31.700 0.016 0.000 0.951 45 Q N 1.749 121.567 119.800 0.030 0.000 2.454 45 Q HA 0.171 4.511 4.340 0.000 0.000 0.247 45 Q C -1.998 174.020 176.000 0.030 0.000 1.028 45 Q CA -1.332 54.489 55.803 0.030 0.000 0.910 45 Q CB -0.733 28.022 28.738 0.028 0.000 1.276 45 Q HN 0.327 nan 8.270 nan 0.000 0.489 46 P HA -0.039 nan 4.420 nan 0.000 0.264 46 P C 0.523 177.835 177.300 0.020 0.000 1.183 46 P CA 1.116 64.232 63.100 0.026 0.000 0.763 46 P CB 0.256 31.969 31.700 0.022 0.000 0.807 47 G N 1.344 110.154 108.800 0.017 0.000 2.199 47 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 47 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 47 G C -0.002 174.900 174.900 0.003 0.000 0.982 47 G CA -0.112 44.994 45.100 0.010 0.000 0.632 47 G HN 0.531 nan 8.290 nan 0.000 0.529 48 V N 3.017 122.931 119.914 0.000 0.000 2.348 48 V HA 0.426 4.546 4.120 0.000 0.000 0.270 48 V C -1.547 174.513 176.094 -0.056 0.000 1.037 48 V CA -1.483 60.807 62.300 -0.016 0.000 0.872 48 V CB 1.211 33.030 31.823 -0.006 0.000 1.002 48 V HN 0.152 nan 8.190 nan 0.000 0.464 49 P HA 0.140 nan 4.420 nan 0.000 0.268 49 P C -1.865 175.293 177.300 -0.236 0.000 1.205 49 P CA -1.274 61.743 63.100 -0.138 0.000 0.771 49 P CB 0.209 31.835 31.700 -0.123 0.000 0.858 50 P HA -0.200 nan 4.420 nan 0.000 0.216 50 P C 0.952 177.974 177.300 -0.463 0.000 1.150 50 P CA 1.607 64.363 63.100 -0.573 0.000 0.843 50 P CB 0.143 31.177 31.700 -1.109 0.000 0.787 51 E N -0.009 119.898 120.200 -0.489 0.000 2.110 51 E HA -0.198 4.152 4.350 0.000 0.000 0.193 51 E C 2.101 178.461 176.600 -0.400 0.000 0.988 51 E CA 1.203 57.196 56.400 -0.679 0.000 0.804 51 E CB -0.697 28.460 29.700 -0.905 0.000 0.745 51 E HN 0.297 nan 8.360 nan 0.000 0.458 52 E N 0.036 120.092 120.200 -0.241 0.000 2.107 52 E HA -0.118 4.233 4.350 0.000 0.000 0.191 52 E C 1.846 178.374 176.600 -0.120 0.000 0.982 52 E CA 0.896 57.238 56.400 -0.096 0.000 0.809 52 E CB -0.506 29.177 29.700 -0.028 0.000 0.756 52 E HN 0.291 nan 8.360 nan 0.000 0.459 53 C N -0.318 118.873 119.300 -0.181 0.000 2.432 53 C HA 0.048 4.508 4.460 0.000 0.000 0.277 53 C C 2.683 177.501 174.990 -0.286 0.000 1.249 53 C CA 1.408 60.297 59.018 -0.216 0.000 1.725 53 C CB -1.377 26.247 27.740 -0.194 0.000 2.028 53 C HN 0.653 nan 8.230 nan 0.000 0.477 54 G N -0.216 108.428 108.800 -0.261 0.000 2.422 54 G HA2 -0.042 3.918 3.960 0.000 0.000 0.218 54 G HA3 -0.042 3.918 3.960 0.000 0.000 0.218 54 G C 1.932 176.710 174.900 -0.203 0.000 1.146 54 G CA 1.055 46.019 45.100 -0.227 0.000 0.769 54 G HN 0.713 nan 8.290 nan 0.000 0.547 55 A N 1.093 123.830 122.820 -0.138 0.000 1.933 55 A HA 0.305 4.625 4.320 0.000 0.000 0.218 55 A C 2.794 180.170 177.584 -0.345 0.000 1.175 55 A CA 2.145 54.151 52.037 -0.052 0.000 0.628 55 A CB -0.688 18.387 19.000 0.125 0.000 0.814 55 A HN 0.719 nan 8.150 nan 0.000 0.444 56 A N -0.501 121.988 122.820 -0.552 0.000 1.873 56 A HA 0.025 4.345 4.320 0.000 0.000 0.215 56 A C 2.226 179.188 177.584 -1.036 0.000 1.186 56 A CA 1.696 53.026 52.037 -1.179 0.000 0.616 56 A CB -0.982 17.471 19.000 -0.912 0.000 0.823 56 A HN 0.366 nan 8.150 nan 0.000 0.442 57 V N 0.053 119.511 119.914 -0.761 0.000 2.255 57 V HA -0.307 3.813 4.120 0.000 0.000 0.247 57 V C 3.089 178.861 176.094 -0.537 0.000 1.051 57 V CA 2.171 64.037 62.300 -0.724 0.000 1.018 57 V CB -1.356 29.985 31.823 -0.805 0.000 0.641 57 V HN 0.626 nan 8.190 nan 0.000 0.445 58 A N -0.163 122.411 122.820 -0.408 0.000 1.908 58 A HA -0.164 4.156 4.320 0.000 0.000 0.218 58 A C 2.423 179.796 177.584 -0.351 0.000 1.181 58 A CA 2.397 54.276 52.037 -0.263 0.000 0.627 58 A CB -0.872 18.051 19.000 -0.128 0.000 0.818 58 A HN 0.605 nan 8.150 nan 0.000 0.445 59 A N -0.518 121.872 122.820 -0.717 0.000 1.858 59 A HA -0.135 4.185 4.320 0.000 0.000 0.216 59 A C 1.833 179.079 177.584 -0.563 0.000 1.190 59 A CA 1.546 52.886 52.037 -1.161 0.000 0.617 59 A CB -0.403 17.736 19.000 -1.434 0.000 0.827 59 A HN 0.489 nan 8.150 nan 0.000 0.443 60 E N 0.311 120.191 120.200 -0.533 0.000 2.502 60 E HA -0.013 4.338 4.350 0.000 0.000 0.194 60 E C 1.182 177.692 176.600 -0.150 0.000 1.062 60 E CA 0.799 57.016 56.400 -0.304 0.000 0.867 60 E CB -0.027 29.402 29.700 -0.452 0.000 0.888 60 E HN 0.711 nan 8.360 nan 0.000 0.510 61 S N -1.032 114.599 115.700 -0.115 0.000 2.578 61 S HA 0.136 4.606 4.470 0.000 0.000 0.231 61 S C 1.355 176.031 174.600 0.128 0.000 0.994 61 S CA 0.192 58.422 58.200 0.050 0.000 0.956 61 S CB 0.362 63.659 63.200 0.162 0.000 0.870 61 S HN 0.140 nan 8.310 nan 0.000 0.494 62 S N 1.578 117.314 115.700 0.060 0.000 4.207 62 S HA 0.174 4.644 4.470 0.000 0.000 0.177 62 S C 1.340 175.961 174.600 0.034 0.000 0.981 62 S CA 0.616 58.869 58.200 0.089 0.000 1.097 62 S CB -0.227 63.082 63.200 0.181 0.000 1.525 62 S HN 0.507 nan 8.310 nan 0.000 0.686 63 T N -1.000 113.591 114.554 0.062 0.000 2.986 63 T HA 0.491 4.841 4.350 0.000 0.000 0.264 63 T C 0.760 175.510 174.700 0.084 0.000 0.964 63 T CA 0.348 62.498 62.100 0.084 0.000 0.895 63 T CB 0.224 69.196 68.868 0.174 0.000 1.163 63 T HN 0.731 nan 8.240 nan 0.000 0.517 64 G N 0.344 109.153 108.800 0.014 0.000 2.434 64 G HA2 0.572 4.533 3.960 0.000 0.000 0.330 64 G HA3 0.572 4.533 3.960 0.000 0.000 0.330 64 G C -0.882 174.070 174.900 0.087 0.000 1.155 64 G CA -0.314 44.820 45.100 0.056 0.000 0.917 64 G HN 0.256 nan 8.290 nan 0.000 0.493 65 T N -0.855 113.781 114.554 0.137 0.000 2.676 65 T HA 0.421 4.771 4.350 0.000 0.000 0.269 65 T C 0.815 175.647 174.700 0.219 0.000 0.952 65 T CA -0.491 61.736 62.100 0.213 0.000 1.040 65 T CB 0.810 69.759 68.868 0.136 0.000 1.352 65 T HN 0.684 nan 8.240 nan 0.000 0.554 66 W N 0.704 122.102 121.300 0.163 0.000 2.595 66 W HA 0.263 4.923 4.660 0.000 0.000 0.257 66 W C 0.355 176.844 176.519 -0.050 0.000 1.267 66 W CA 0.552 57.943 57.345 0.077 0.000 1.300 66 W CB -1.070 28.460 29.460 0.116 0.000 1.120 66 W HN 0.552 nan 8.180 nan 0.000 0.618 67 T N 0.725 114.805 114.554 -0.790 0.000 2.883 67 T HA 0.344 4.694 4.350 0.000 0.000 0.296 67 T C -0.483 173.982 174.700 -0.392 0.000 1.117 67 T CA -0.332 61.339 62.100 -0.716 0.000 1.006 67 T CB 1.898 69.971 68.868 -1.326 0.000 1.191 67 T HN -0.223 nan 8.240 nan 0.000 0.508 68 T N 2.477 116.913 114.554 -0.197 0.000 2.870 68 T HA 0.475 4.825 4.350 0.000 0.000 0.300 68 T C 0.110 174.867 174.700 0.094 0.000 0.989 68 T CA -0.360 61.732 62.100 -0.014 0.000 1.139 68 T CB 0.197 69.101 68.868 0.061 0.000 0.920 68 T HN 0.660 nan 8.240 nan 0.000 0.537 69 V N 3.194 123.123 119.914 0.026 0.000 2.581 69 V HA 0.482 4.602 4.120 0.000 0.000 0.303 69 V C 1.202 177.145 176.094 -0.253 0.000 1.041 69 V CA -1.163 61.068 62.300 -0.115 0.000 0.907 69 V CB 1.323 32.997 31.823 -0.249 0.000 0.994 69 V HN 1.056 nan 8.190 nan 0.000 0.442 70 W N 2.591 123.451 121.300 -0.735 0.000 2.425 70 W HA -0.111 4.549 4.660 0.000 0.000 0.277 70 W C 1.437 177.716 176.519 -0.401 0.000 1.231 70 W CA 1.496 58.233 57.345 -1.012 0.000 1.248 70 W CB -1.640 26.867 29.460 -1.588 0.000 1.117 70 W HN 0.752 nan 8.180 nan 0.000 0.568 71 T N -0.722 113.176 114.554 -1.093 0.000 2.929 71 T HA -0.228 4.122 4.350 0.000 0.000 0.271 71 T C 1.129 175.611 174.700 -0.365 0.000 1.085 71 T CA 1.617 63.155 62.100 -0.936 0.000 1.125 71 T CB -0.657 67.591 68.868 -1.034 0.000 0.874 71 T HN -0.060 nan 8.240 nan 0.000 0.494 72 D N 2.122 122.379 120.400 -0.237 0.000 2.172 72 D HA -0.086 4.554 4.640 0.000 0.000 0.196 72 D C 2.348 178.629 176.300 -0.032 0.000 0.999 72 D CA 1.540 55.486 54.000 -0.091 0.000 0.856 72 D CB -0.980 39.802 40.800 -0.030 0.000 0.934 72 D HN 0.604 nan 8.370 nan 0.000 0.453 73 G N 0.190 108.990 108.800 -0.001 0.000 2.470 73 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 73 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 73 G C 1.661 176.591 174.900 0.049 0.000 1.121 73 G CA 0.094 45.225 45.100 0.052 0.000 0.766 73 G HN 0.284 nan 8.290 nan 0.000 0.553 74 L N -0.286 120.951 121.223 0.024 0.000 2.313 74 L HA 0.134 4.474 4.340 0.000 0.000 0.214 74 L C 1.841 178.725 176.870 0.023 0.000 1.119 74 L CA 0.612 55.470 54.840 0.029 0.000 0.809 74 L CB -0.083 41.977 42.059 0.002 0.000 0.933 74 L HN 0.249 nan 8.230 nan 0.000 0.449 75 T N -2.473 112.093 114.554 0.020 0.000 2.678 75 T HA 0.297 4.647 4.350 0.000 0.000 0.260 75 T C -0.404 174.347 174.700 0.085 0.000 0.932 75 T CA -0.462 61.680 62.100 0.070 0.000 1.043 75 T CB 1.865 70.772 68.868 0.066 0.000 1.413 75 T HN -0.096 nan 8.240 nan 0.000 0.568 76 S N 1.460 117.246 115.700 0.143 0.000 2.667 76 S HA 0.373 4.843 4.470 0.000 0.000 0.304 76 S C 0.792 175.435 174.600 0.072 0.000 1.135 76 S CA -0.711 57.524 58.200 0.058 0.000 1.125 76 S CB 0.440 63.627 63.200 -0.021 0.000 0.996 76 S HN 0.558 nan 8.310 nan 0.000 0.474 77 L N 4.188 125.436 121.223 0.043 0.000 2.083 77 L HA 0.012 4.352 4.340 0.000 0.000 0.209 77 L C 1.800 178.644 176.870 -0.043 0.000 1.083 77 L CA 1.906 56.763 54.840 0.028 0.000 0.752 77 L CB -0.555 41.489 42.059 -0.025 0.000 0.899 77 L HN 0.623 nan 8.230 nan 0.000 0.433 78 D N -0.938 119.413 120.400 -0.083 0.000 2.133 78 D HA -0.243 4.397 4.640 0.000 0.000 0.195 78 D C 2.318 178.528 176.300 -0.150 0.000 0.997 78 D CA 1.130 55.060 54.000 -0.116 0.000 0.840 78 D CB -0.097 40.648 40.800 -0.092 0.000 0.947 78 D HN 0.300 nan 8.370 nan 0.000 0.452 79 R N -0.896 119.473 120.500 -0.219 0.000 2.115 79 R HA -0.113 4.227 4.340 0.000 0.000 0.226 79 R C 1.430 177.454 176.300 -0.461 0.000 1.100 79 R CA 1.032 56.886 56.100 -0.410 0.000 0.980 79 R CB 0.038 29.940 30.300 -0.663 0.000 0.875 79 R HN 0.240 nan 8.270 nan 0.000 0.445 80 Y N 0.538 120.817 120.300 -0.035 0.000 2.498 80 Y HA 0.141 4.691 4.550 0.000 0.000 0.259 80 Y C 0.204 176.096 175.900 -0.014 0.000 1.086 80 Y CA -0.236 57.849 58.100 -0.026 0.000 1.287 80 Y CB 0.166 38.609 38.460 -0.028 0.000 1.146 80 Y HN -0.067 nan 8.280 nan 0.000 0.523 81 K N 1.328 121.786 120.400 0.097 0.000 2.436 81 K HA 0.280 4.600 4.320 0.000 0.000 0.275 81 K C 0.619 177.252 176.600 0.055 0.000 0.999 81 K CA 0.142 56.502 56.287 0.121 0.000 0.980 81 K CB 0.554 33.060 32.500 0.011 0.000 0.919 81 K HN 0.147 nan 8.250 nan 0.000 0.484 82 G N 2.534 111.401 108.800 0.112 0.000 2.544 82 G HA2 0.177 4.137 3.960 0.000 0.000 0.242 82 G HA3 0.177 4.137 3.960 0.000 0.000 0.242 82 G C -0.756 174.113 174.900 -0.052 0.000 1.247 82 G CA -0.831 44.217 45.100 -0.088 0.000 0.840 82 G HN 0.653 nan 8.290 nan 0.000 0.578 83 R N 0.466 120.858 120.500 -0.180 0.000 2.483 83 R HA 0.268 4.608 4.340 0.000 0.000 0.303 83 R C -0.993 175.331 176.300 0.040 0.000 0.987 83 R CA -0.644 55.393 56.100 -0.104 0.000 0.881 83 R CB 1.740 31.822 30.300 -0.364 0.000 1.177 83 R HN 0.525 nan 8.270 nan 0.000 0.451 84 C N 5.274 124.627 119.300 0.088 0.000 2.520 84 C HA 0.199 4.659 4.460 0.000 0.000 0.369 84 C C 1.042 176.133 174.990 0.168 0.000 1.244 84 C CA -0.415 58.683 59.018 0.132 0.000 1.677 84 C CB -1.182 26.661 27.740 0.171 0.000 2.324 84 C HN 0.982 nan 8.230 nan 0.000 0.557 85 Y N 2.087 122.470 120.300 0.138 0.000 2.444 85 Y HA 0.529 5.079 4.550 0.000 0.000 0.249 85 Y C 0.205 176.176 175.900 0.118 0.000 1.134 85 Y CA -0.413 57.745 58.100 0.096 0.000 1.261 85 Y CB -0.005 38.574 38.460 0.198 0.000 1.143 85 Y HN 0.536 nan 8.280 nan 0.000 0.523 86 D N 0.416 120.748 120.400 -0.112 0.000 2.745 86 D HA 0.445 5.085 4.640 0.000 0.000 0.221 86 D C -1.731 174.678 176.300 0.182 0.000 1.237 86 D CA -0.396 53.620 54.000 0.027 0.000 0.781 86 D CB 1.773 42.497 40.800 -0.126 0.000 1.575 86 D HN 0.168 nan 8.370 nan 0.000 0.482 87 I N 2.503 123.206 120.570 0.221 0.000 2.478 87 I HA 0.313 4.483 4.170 0.000 0.000 0.287 87 I C -0.601 175.652 176.117 0.227 0.000 1.042 87 I CA -0.688 60.736 61.300 0.208 0.000 1.067 87 I CB 1.936 39.986 38.000 0.083 0.000 1.233 87 I HN 0.232 nan 8.210 nan 0.000 0.431 88 E N 7.488 127.854 120.200 0.276 0.000 2.183 88 E HA 0.500 4.851 4.350 0.000 0.000 0.271 88 E C -2.699 174.043 176.600 0.238 0.000 0.919 88 E CA -2.260 54.280 56.400 0.233 0.000 0.781 88 E CB 1.360 31.187 29.700 0.212 0.000 1.140 88 E HN 0.203 nan 8.360 nan 0.000 0.402 89 P HA -0.033 nan 4.420 nan 0.000 0.269 89 P C -0.287 176.998 177.300 -0.025 0.000 1.209 89 P CA -0.306 62.812 63.100 0.030 0.000 0.776 89 P CB 0.703 32.412 31.700 0.015 0.000 0.876 90 V N 5.077 124.918 119.914 -0.122 0.000 2.432 90 V HA 0.173 4.294 4.120 0.000 0.000 0.271 90 V C -1.913 174.142 176.094 -0.066 0.000 1.046 90 V CA -1.687 60.575 62.300 -0.064 0.000 0.945 90 V CB 0.467 32.251 31.823 -0.064 0.000 0.992 90 V HN 0.529 nan 8.190 nan 0.000 0.471 91 P HA 0.220 nan 4.420 nan 0.000 0.263 91 P C 0.902 178.184 177.300 -0.030 0.000 1.195 91 P CA 1.165 64.248 63.100 -0.029 0.000 0.762 91 P CB 0.490 32.179 31.700 -0.018 0.000 0.799 92 G N 1.489 110.270 108.800 -0.033 0.000 2.157 92 G HA2 -0.165 3.795 3.960 0.000 0.000 0.239 92 G HA3 -0.165 3.795 3.960 0.000 0.000 0.239 92 G C -0.179 174.700 174.900 -0.036 0.000 0.982 92 G CA -0.387 44.698 45.100 -0.026 0.000 0.650 92 G HN 0.530 nan 8.290 nan 0.000 0.527 93 E N 0.204 120.366 120.200 -0.064 0.000 2.256 93 E HA 0.368 4.718 4.350 0.000 0.000 0.268 93 E C -0.265 176.258 176.600 -0.128 0.000 0.877 93 E CA -0.776 55.572 56.400 -0.087 0.000 0.757 93 E CB 1.563 31.202 29.700 -0.102 0.000 1.183 93 E HN 0.118 nan 8.360 nan 0.000 0.418 94 D N 0.821 121.161 120.400 -0.099 0.000 2.305 94 D HA -0.054 4.586 4.640 0.000 0.000 0.206 94 D C 0.605 176.824 176.300 -0.135 0.000 0.974 94 D CA 0.728 54.671 54.000 -0.095 0.000 0.871 94 D CB 0.431 41.208 40.800 -0.039 0.000 0.947 94 D HN 0.240 nan 8.370 nan 0.000 0.516 95 N N 0.167 118.776 118.700 -0.150 0.000 2.377 95 N HA 0.043 4.783 4.740 0.000 0.000 0.259 95 N C -1.021 174.393 175.510 -0.161 0.000 1.332 95 N CA -0.019 52.966 53.050 -0.107 0.000 0.877 95 N CB 0.649 39.146 38.487 0.016 0.000 1.299 95 N HN -0.068 nan 8.380 nan 0.000 0.501 96 Q N 0.267 119.841 119.800 -0.376 0.000 2.353 96 Q HA 0.407 4.748 4.340 0.000 0.000 0.268 96 Q C -1.476 174.221 176.000 -0.504 0.000 1.045 96 Q CA -0.682 54.973 55.803 -0.247 0.000 0.811 96 Q CB 1.912 30.580 28.738 -0.118 0.000 1.305 96 Q HN 0.219 nan 8.270 nan 0.000 0.447 97 Y N 1.030 121.327 120.300 -0.005 0.000 2.512 97 Y HA 0.435 4.985 4.550 0.000 0.000 0.348 97 Y C -0.322 175.567 175.900 -0.018 0.000 0.990 97 Y CA -1.137 56.961 58.100 -0.003 0.000 1.033 97 Y CB 1.405 39.855 38.460 -0.017 0.000 1.259 97 Y HN 0.414 nan 8.280 nan 0.000 0.461 98 I N 2.707 123.359 120.570 0.137 0.000 2.297 98 I HA 0.421 4.591 4.170 0.000 0.000 0.291 98 I C 0.130 176.208 176.117 -0.064 0.000 1.033 98 I CA -0.660 60.625 61.300 -0.025 0.000 1.253 98 I CB 0.342 38.311 38.000 -0.051 0.000 1.396 98 I HN 0.696 nan 8.210 nan 0.000 0.476 99 A N 7.517 130.280 122.820 -0.096 0.000 2.274 99 A HA 0.590 4.910 4.320 0.000 0.000 0.309 99 A C -1.105 176.391 177.584 -0.147 0.000 1.226 99 A CA -0.327 51.679 52.037 -0.051 0.000 0.853 99 A CB 0.198 19.178 19.000 -0.033 0.000 1.146 99 A HN 0.541 nan 8.150 nan 0.000 0.518 100 Y N 1.675 121.932 120.300 -0.073 0.000 2.328 100 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 100 Y C 0.104 175.863 175.900 -0.235 0.000 1.008 100 Y CA -0.319 57.670 58.100 -0.186 0.000 1.129 100 Y CB 1.816 39.934 38.460 -0.570 0.000 1.185 100 Y HN 0.392 nan 8.280 nan 0.000 0.476 101 V N 3.134 123.183 119.914 0.225 0.000 2.540 101 V HA 0.793 4.913 4.120 0.000 0.000 0.302 101 V C -0.373 175.859 176.094 0.229 0.000 1.035 101 V CA -1.051 61.349 62.300 0.167 0.000 0.873 101 V CB 1.618 33.476 31.823 0.058 0.000 0.992 101 V HN 0.845 nan 8.190 nan 0.000 0.428 102 A N 4.215 127.129 122.820 0.157 0.000 2.304 102 A HA 0.901 5.221 4.320 0.000 0.000 0.323 102 A C -1.341 176.130 177.584 -0.189 0.000 1.195 102 A CA -0.333 51.749 52.037 0.074 0.000 0.826 102 A CB 0.688 19.755 19.000 0.111 0.000 1.184 102 A HN 0.722 nan 8.150 nan 0.000 0.496 106 D N 1.655 122.144 120.400 0.149 0.000 2.265 106 D HA -0.050 4.590 4.640 0.000 0.000 0.208 106 D C 2.031 178.364 176.300 0.055 0.000 0.977 106 D CA 1.246 55.333 54.000 0.145 0.000 0.871 106 D CB 0.019 40.964 40.800 0.241 0.000 0.925 106 D HN 0.425 nan 8.370 nan 0.000 0.485 107 L N -0.802 120.365 121.223 -0.094 0.000 2.376 107 L HA -0.009 4.331 4.340 0.000 0.000 0.219 107 L C 0.136 176.645 176.870 -0.602 0.000 1.133 107 L CA 0.353 54.937 54.840 -0.427 0.000 0.816 107 L CB -0.148 41.495 42.059 -0.693 0.000 0.933 107 L HN -0.092 nan 8.230 nan 0.000 0.449 108 F N -0.393 119.521 119.950 -0.061 0.000 2.469 108 F HA 0.297 4.824 4.527 0.000 0.000 0.332 108 F C 0.652 176.489 175.800 0.060 0.000 1.103 108 F CA -1.121 56.840 58.000 -0.066 0.000 0.979 108 F CB 1.043 39.824 39.000 -0.366 0.000 1.137 108 F HN -0.183 nan 8.300 nan 0.000 0.463 109 E N 1.973 122.333 120.200 0.266 0.000 2.344 109 E HA 0.080 4.430 4.350 0.000 0.000 0.270 109 E C -0.700 176.042 176.600 0.237 0.000 1.021 109 E CA -0.491 56.022 56.400 0.188 0.000 0.887 109 E CB 0.536 30.300 29.700 0.107 0.000 0.997 109 E HN 0.509 nan 8.360 nan 0.000 0.429 110 E N 2.551 122.821 120.200 0.117 0.000 2.480 110 E HA 0.128 4.478 4.350 0.000 0.000 0.258 110 E C 0.884 177.237 176.600 -0.413 0.000 0.984 110 E CA 1.388 57.742 56.400 -0.078 0.000 0.930 110 E CB 0.484 30.144 29.700 -0.067 0.000 0.936 110 E HN 0.810 nan 8.360 nan 0.000 0.466 111 G N 2.722 110.834 108.800 -1.146 0.000 2.168 111 G HA2 -0.330 3.631 3.960 0.000 0.000 0.263 111 G HA3 -0.330 3.631 3.960 0.000 0.000 0.263 111 G C 0.374 174.806 174.900 -0.780 0.000 0.977 111 G CA 0.436 44.630 45.100 -1.510 0.000 0.659 111 G HN 0.552 nan 8.290 nan 0.000 0.533 112 S N -0.246 115.263 115.700 -0.318 0.000 2.528 112 S HA 0.534 5.004 4.470 0.000 0.000 0.303 112 S C 1.582 176.345 174.600 0.272 0.000 1.123 112 S CA 0.137 58.385 58.200 0.079 0.000 1.138 112 S CB 1.119 64.364 63.200 0.074 0.000 0.984 112 S HN 0.570 nan 8.310 nan 0.000 0.474 113 V N 4.736 124.785 119.914 0.226 0.000 2.332 113 V HA -0.150 3.971 4.120 0.000 0.000 0.248 113 V C 2.628 178.597 176.094 -0.209 0.000 1.055 113 V CA 2.509 64.723 62.300 -0.143 0.000 1.038 113 V CB -1.086 30.347 31.823 -0.650 0.000 0.651 113 V HN 0.821 nan 8.190 nan 0.000 0.450 114 T N 0.020 114.519 114.554 -0.092 0.000 2.665 114 T HA -0.281 4.069 4.350 0.000 0.000 0.268 114 T C 1.926 176.702 174.700 0.126 0.000 1.035 114 T CA 2.053 64.174 62.100 0.035 0.000 1.151 114 T CB -0.517 68.412 68.868 0.102 0.000 0.862 114 T HN 0.592 nan 8.240 nan 0.000 0.438 115 N N 0.472 119.264 118.700 0.154 0.000 2.084 115 N HA -0.098 4.642 4.740 0.000 0.000 0.190 115 N C 2.132 177.810 175.510 0.280 0.000 1.030 115 N CA 1.319 54.485 53.050 0.194 0.000 0.849 115 N CB -0.235 38.369 38.487 0.195 0.000 1.012 115 N HN 0.409 nan 8.380 nan 0.000 0.423 116 M N -0.268 119.548 119.600 0.360 0.000 2.080 116 M HA -0.177 4.303 4.480 0.000 0.000 0.260 116 M C 1.549 178.053 176.300 0.340 0.000 1.068 116 M CA 1.533 57.075 55.300 0.404 0.000 1.109 116 M CB -0.195 32.569 32.600 0.274 0.000 1.342 116 M HN 0.033 nan 8.290 nan 0.000 0.405 117 F N 0.715 120.677 119.950 0.020 0.000 2.171 117 F HA -0.158 4.369 4.527 0.000 0.000 0.300 117 F C 2.526 178.360 175.800 0.058 0.000 1.090 117 F CA 1.780 59.790 58.000 0.016 0.000 1.293 117 F CB -1.345 37.653 39.000 -0.003 0.000 1.013 117 F HN 0.203 nan 8.300 nan 0.000 0.486 118 T N -1.076 113.628 114.554 0.250 0.000 2.720 118 T HA -0.185 4.165 4.350 0.000 0.000 0.268 118 T C 2.347 177.111 174.700 0.107 0.000 1.037 118 T CA 1.754 63.948 62.100 0.157 0.000 1.144 118 T CB -0.468 68.478 68.868 0.130 0.000 0.864 118 T HN 0.158 nan 8.240 nan 0.000 0.444 119 S N 0.893 116.644 115.700 0.085 0.000 2.338 119 S HA 0.067 4.537 4.470 0.000 0.000 0.218 119 S C 2.079 176.701 174.600 0.035 0.000 1.032 119 S CA 0.925 59.134 58.200 0.015 0.000 0.999 119 S CB -0.347 62.792 63.200 -0.100 0.000 0.905 119 S HN 0.405 nan 8.310 nan 0.000 0.439 120 I N 1.424 122.002 120.570 0.013 0.000 2.439 120 I HA -0.053 4.117 4.170 0.000 0.000 0.251 120 I C 1.551 177.821 176.117 0.255 0.000 1.139 120 I CA 0.916 62.254 61.300 0.062 0.000 1.438 120 I CB -0.068 37.873 38.000 -0.098 0.000 1.085 120 I HN 0.248 nan 8.210 nan 0.000 0.427 121 V N -2.987 117.006 119.914 0.130 0.000 3.159 121 V HA 0.481 4.601 4.120 0.000 0.000 0.333 121 V C 1.510 177.680 176.094 0.127 0.000 1.424 121 V CA 0.245 62.653 62.300 0.178 0.000 1.125 121 V CB -0.341 31.343 31.823 -0.232 0.000 1.075 121 V HN 0.210 nan 8.190 nan 0.000 0.482 122 G N 1.708 110.599 108.800 0.152 0.000 2.434 122 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 122 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 122 G C 1.189 176.184 174.900 0.159 0.000 1.202 122 G CA 1.265 46.443 45.100 0.131 0.000 0.788 122 G HN 0.538 nan 8.290 nan 0.000 0.539 123 N N -0.448 118.372 118.700 0.201 0.000 2.382 123 N HA 0.005 4.745 4.740 0.000 0.000 0.200 123 N C 2.273 177.993 175.510 0.349 0.000 1.122 123 N CA 0.902 54.098 53.050 0.244 0.000 0.870 123 N CB 0.344 38.978 38.487 0.245 0.000 1.176 123 N HN 0.267 nan 8.380 nan 0.000 0.474 124 V N -1.183 118.891 119.914 0.267 0.000 2.720 124 V HA -0.037 4.083 4.120 0.000 0.000 0.256 124 V C 1.611 177.778 176.094 0.122 0.000 1.082 124 V CA 1.255 63.598 62.300 0.071 0.000 1.101 124 V CB -1.162 30.467 31.823 -0.324 0.000 0.693 124 V HN -0.071 nan 8.190 nan 0.000 0.479 125 F N 2.423 122.431 119.950 0.097 0.000 2.604 125 F HA 0.308 4.836 4.527 0.000 0.000 0.298 125 F C 2.293 178.215 175.800 0.203 0.000 1.131 125 F CA 1.055 59.134 58.000 0.133 0.000 1.457 125 F CB -0.628 38.436 39.000 0.107 0.000 1.095 125 F HN 0.340 nan 8.300 nan 0.000 0.574 126 G N -1.700 107.308 108.800 0.348 0.000 3.126 126 G HA2 0.034 3.994 3.960 0.000 0.000 0.224 126 G HA3 0.034 3.994 3.960 0.000 0.000 0.224 126 G C 0.168 175.140 174.900 0.120 0.000 1.142 126 G CA -0.225 44.997 45.100 0.203 0.000 0.759 126 G HN 0.010 nan 8.290 nan 0.000 0.550 127 F N 1.586 121.545 119.950 0.015 0.000 2.602 127 F HA 0.155 4.682 4.527 0.000 0.000 0.385 127 F C 1.781 177.573 175.800 -0.012 0.000 1.063 127 F CA 0.276 58.266 58.000 -0.017 0.000 1.233 127 F CB 1.001 39.961 39.000 -0.066 0.000 1.067 127 F HN -0.041 nan 8.300 nan 0.000 0.564 128 K N 2.767 123.167 120.400 0.000 0.000 2.152 128 K HA -0.178 4.142 4.320 0.000 0.000 0.206 128 K C 1.979 178.618 176.600 0.065 0.000 1.048 128 K CA 1.290 57.584 56.287 0.011 0.000 0.933 128 K CB -0.149 32.327 32.500 -0.039 0.000 0.721 128 K HN 0.722 nan 8.250 nan 0.000 0.447 129 A N 1.078 123.975 122.820 0.130 0.000 2.216 129 A HA 0.002 4.322 4.320 0.000 0.000 0.214 129 A C 0.713 178.334 177.584 0.061 0.000 1.160 129 A CA 0.593 52.693 52.037 0.106 0.000 0.725 129 A CB -0.522 18.569 19.000 0.150 0.000 0.784 129 A HN 0.251 nan 8.150 nan 0.000 0.472 130 L N -6.257 115.006 121.223 0.068 0.000 2.323 130 L HA 0.695 5.035 4.340 0.000 0.000 0.265 130 L C 0.554 177.454 176.870 0.051 0.000 1.012 130 L CA -0.813 54.047 54.840 0.033 0.000 0.820 130 L CB 1.371 43.418 42.059 -0.020 0.000 1.334 130 L HN -0.054 nan 8.230 nan 0.000 0.427 131 R N 1.005 121.535 120.500 0.049 0.000 2.175 131 R HA 0.688 5.028 4.340 0.000 0.000 0.202 131 R C -0.120 176.227 176.300 0.078 0.000 1.018 131 R CA 0.599 56.729 56.100 0.049 0.000 1.029 131 R CB 0.627 30.952 30.300 0.041 0.000 0.959 131 R HN 0.843 nan 8.270 nan 0.000 0.480 132 A N 0.930 123.823 122.820 0.121 0.000 2.589 132 A HA 0.590 4.910 4.320 0.000 0.000 0.296 132 A C -2.040 175.639 177.584 0.158 0.000 1.062 132 A CA -0.596 51.596 52.037 0.258 0.000 0.686 132 A CB 1.739 20.859 19.000 0.200 0.000 1.282 132 A HN 0.044 nan 8.150 nan 0.000 0.404 133 L N 1.052 122.364 121.223 0.147 0.000 2.464 133 L HA 0.751 5.091 4.340 0.000 0.000 0.266 133 L C -0.604 176.166 176.870 -0.167 0.000 0.965 133 L CA -0.139 54.572 54.840 -0.215 0.000 0.833 133 L CB 1.893 43.524 42.059 -0.714 0.000 1.296 133 L HN 0.799 nan 8.230 nan 0.000 0.405 134 R N 4.063 124.558 120.500 -0.008 0.000 2.532 134 R HA 0.513 4.854 4.340 0.000 0.000 0.297 134 R C -1.711 174.653 176.300 0.107 0.000 0.984 134 R CA -0.937 55.232 56.100 0.116 0.000 0.884 134 R CB 1.774 32.123 30.300 0.081 0.000 1.182 134 R HN 0.655 nan 8.270 nan 0.000 0.442 135 L N 4.682 126.002 121.223 0.162 0.000 2.325 135 L HA 0.201 4.541 4.340 0.000 0.000 0.284 135 L C 0.873 177.644 176.870 -0.164 0.000 1.089 135 L CA 0.603 55.359 54.840 -0.141 0.000 0.836 135 L CB 0.941 42.905 42.059 -0.158 0.000 1.184 135 L HN 0.665 nan 8.230 nan 0.000 0.444 136 E N 2.305 122.309 120.200 -0.327 0.000 2.216 136 E HA 0.092 4.442 4.350 0.000 0.000 0.192 136 E C -0.217 176.178 176.600 -0.342 0.000 0.973 136 E CA 0.478 56.648 56.400 -0.383 0.000 0.851 136 E CB 0.440 29.632 29.700 -0.846 0.000 0.804 136 E HN 0.688 nan 8.360 nan 0.000 0.477 137 D N -1.102 119.108 120.400 -0.316 0.000 2.653 137 D HA 0.378 5.019 4.640 0.000 0.000 0.258 137 D C -1.567 174.793 176.300 0.099 0.000 1.252 137 D CA -0.455 53.513 54.000 -0.054 0.000 0.777 137 D CB 1.332 42.132 40.800 -0.001 0.000 1.339 137 D HN -0.152 nan 8.370 nan 0.000 0.422 138 L N 1.357 122.659 121.223 0.132 0.000 2.431 138 L HA 0.496 4.836 4.340 0.000 0.000 0.266 138 L C -0.266 176.522 176.870 -0.137 0.000 0.978 138 L CA -0.902 53.916 54.840 -0.036 0.000 0.822 138 L CB 2.272 44.264 42.059 -0.112 0.000 1.310 138 L HN 0.190 nan 8.230 nan 0.000 0.409 139 R N 4.383 124.574 120.500 -0.515 0.000 2.204 139 R HA 0.360 4.700 4.340 0.000 0.000 0.341 139 R C -0.884 175.202 176.300 -0.357 0.000 1.035 139 R CA -0.640 55.167 56.100 -0.489 0.000 0.887 139 R CB 0.397 30.233 30.300 -0.773 0.000 1.114 139 R HN 0.434 nan 8.270 nan 0.000 0.473 140 I N 7.710 128.073 120.570 -0.344 0.000 2.322 140 I HA 0.246 4.416 4.170 0.000 0.000 0.292 140 I C -1.945 174.024 176.117 -0.247 0.000 1.060 140 I CA -2.802 58.329 61.300 -0.283 0.000 1.309 140 I CB 0.808 38.598 38.000 -0.349 0.000 1.415 140 I HN 0.240 nan 8.210 nan 0.000 0.492 141 P HA 0.234 nan 4.420 nan 0.000 0.275 141 P C -2.247 175.044 177.300 -0.016 0.000 1.228 141 P CA -1.542 61.513 63.100 -0.076 0.000 0.786 141 P CB 0.486 32.167 31.700 -0.031 0.000 0.927 142 P HA -0.238 nan 4.420 nan 0.000 0.217 142 P C 1.492 178.839 177.300 0.078 0.000 1.151 142 P CA 2.429 65.552 63.100 0.037 0.000 0.849 142 P CB -0.431 31.296 31.700 0.045 0.000 0.787 143 A N -2.253 120.619 122.820 0.087 0.000 2.019 143 A HA -0.222 4.098 4.320 0.000 0.000 0.219 143 A C 2.187 179.890 177.584 0.198 0.000 1.164 143 A CA 1.359 53.465 52.037 0.115 0.000 0.644 143 A CB -1.620 17.438 19.000 0.096 0.000 0.805 143 A HN 0.161 nan 8.150 nan 0.000 0.449 144 Y N -0.026 120.307 120.300 0.054 0.000 2.269 144 Y HA -0.008 4.542 4.550 0.000 0.000 0.294 144 Y C 2.373 178.420 175.900 0.245 0.000 1.120 144 Y CA 0.916 59.084 58.100 0.113 0.000 1.159 144 Y CB -0.324 38.161 38.460 0.042 0.000 1.024 144 Y HN 0.049 nan 8.280 nan 0.000 0.532 145 V N 0.796 120.796 119.914 0.144 0.000 2.324 145 V HA -0.338 3.782 4.120 0.000 0.000 0.250 145 V C 2.293 178.500 176.094 0.187 0.000 1.060 145 V CA 2.119 64.489 62.300 0.118 0.000 1.042 145 V CB -0.535 31.343 31.823 0.091 0.000 0.650 145 V HN 0.243 nan 8.190 nan 0.000 0.450 146 K N 0.512 120.989 120.400 0.128 0.000 2.362 146 K HA -0.091 4.229 4.320 0.000 0.000 0.200 146 K C 2.072 178.699 176.600 0.046 0.000 1.046 146 K CA 1.577 57.918 56.287 0.091 0.000 0.952 146 K CB -0.763 31.780 32.500 0.072 0.000 0.753 146 K HN 0.768 nan 8.250 nan 0.000 0.466 147 T N -2.072 112.479 114.554 -0.006 0.000 3.148 147 T HA 0.092 4.442 4.350 0.000 0.000 0.253 147 T C 0.507 174.978 174.700 -0.382 0.000 1.134 147 T CA -0.158 61.823 62.100 -0.199 0.000 1.051 147 T CB -0.262 68.421 68.868 -0.309 0.000 0.959 147 T HN -0.168 nan 8.240 nan 0.000 0.525 148 F N 0.419 120.279 119.950 -0.151 0.000 2.422 148 F HA 0.523 5.050 4.527 0.000 0.000 0.333 148 F C 1.360 177.111 175.800 -0.081 0.000 1.095 148 F CA -1.311 56.610 58.000 -0.132 0.000 1.038 148 F CB 1.599 40.505 39.000 -0.156 0.000 1.156 148 F HN -0.260 nan 8.300 nan 0.000 0.483 149 V N 2.179 122.135 119.914 0.070 0.000 2.343 149 V HA 0.012 4.132 4.120 0.000 0.000 0.247 149 V C 1.347 177.457 176.094 0.028 0.000 1.051 149 V CA 1.520 63.834 62.300 0.024 0.000 1.036 149 V CB -1.342 30.475 31.823 -0.010 0.000 0.654 149 V HN 1.155 nan 8.190 nan 0.000 0.451 153 H N -0.848 118.196 119.070 -0.044 0.000 2.089 153 H HA 0.478 5.035 4.556 0.000 0.000 0.206 153 H C 1.000 176.314 175.328 -0.024 0.000 0.872 153 H CA 1.096 57.128 56.048 -0.027 0.000 0.979 153 H CB 0.469 30.219 29.762 -0.020 0.000 1.266 153 H HN 0.289 nan 8.280 nan 0.000 0.389 154 G N 1.300 110.150 108.800 0.084 0.000 2.746 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.685 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.685 154 G C 0.823 175.763 174.900 0.067 0.000 1.350 154 G CA -0.028 45.093 45.100 0.034 0.000 0.837 154 G HN 0.208 nan 8.290 nan 0.000 0.564 155 I N 0.338 120.935 120.570 0.045 0.000 2.118 155 I HA -0.303 3.867 4.170 0.000 0.000 0.241 155 I C 2.990 179.153 176.117 0.077 0.000 1.070 155 I CA 2.556 63.892 61.300 0.061 0.000 1.327 155 I CB -0.336 37.689 38.000 0.041 0.000 1.034 155 I HN 0.656 nan 8.210 nan 0.000 0.405 156 Q N 0.104 119.949 119.800 0.076 0.000 2.050 156 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 156 Q C 2.313 178.376 176.000 0.106 0.000 0.980 156 Q CA 1.562 57.423 55.803 0.097 0.000 0.840 156 Q CB -0.587 28.199 28.738 0.081 0.000 0.898 156 Q HN 0.355 nan 8.270 nan 0.000 0.424 157 V N 0.892 120.863 119.914 0.094 0.000 2.343 157 V HA -0.289 3.831 4.120 0.000 0.000 0.247 157 V C 2.223 178.354 176.094 0.061 0.000 1.051 157 V CA 2.123 64.480 62.300 0.095 0.000 1.036 157 V CB -0.625 31.279 31.823 0.135 0.000 0.654 157 V HN 0.467 nan 8.190 nan 0.000 0.451 158 E N 0.359 120.599 120.200 0.066 0.000 2.058 158 E HA -0.262 4.088 4.350 0.000 0.000 0.194 158 E C 2.470 179.081 176.600 0.018 0.000 0.997 158 E CA 1.512 57.932 56.400 0.035 0.000 0.801 158 E CB -0.123 29.633 29.700 0.093 0.000 0.746 158 E HN 0.498 nan 8.360 nan 0.000 0.450 159 R N 0.303 120.816 120.500 0.023 0.000 2.091 159 R HA -0.145 4.195 4.340 0.000 0.000 0.238 159 R C 2.015 178.219 176.300 -0.160 0.000 1.136 159 R CA 1.606 57.649 56.100 -0.095 0.000 0.959 159 R CB -0.209 30.087 30.300 -0.008 0.000 0.856 159 R HN 0.311 nan 8.270 nan 0.000 0.437 160 D N 0.425 120.857 120.400 0.053 0.000 2.144 160 D HA -0.120 4.520 4.640 0.000 0.000 0.200 160 D C 1.660 177.978 176.300 0.030 0.000 0.978 160 D CA 1.242 55.316 54.000 0.124 0.000 0.833 160 D CB -0.020 40.869 40.800 0.148 0.000 0.961 160 D HN 0.196 nan 8.370 nan 0.000 0.470 161 K N 0.018 120.411 120.400 -0.011 0.000 2.148 161 K HA 0.031 4.351 4.320 0.000 0.000 0.204 161 K C 2.047 178.624 176.600 -0.038 0.000 1.050 161 K CA 0.510 56.774 56.287 -0.037 0.000 0.942 161 K CB 0.094 32.534 32.500 -0.101 0.000 0.724 161 K HN 0.143 nan 8.250 nan 0.000 0.446 162 L N 0.193 121.381 121.223 -0.060 0.000 2.446 162 L HA 0.028 4.368 4.340 0.000 0.000 0.219 162 L C 0.585 177.374 176.870 -0.135 0.000 1.116 162 L CA 0.004 54.803 54.840 -0.068 0.000 0.844 162 L CB -0.327 41.705 42.059 -0.045 0.000 0.970 162 L HN 0.377 nan 8.230 nan 0.000 0.457 163 N N 1.440 120.023 118.700 -0.195 0.000 2.740 163 N HA -0.187 4.553 4.740 0.000 0.000 0.248 163 N C -0.448 174.799 175.510 -0.439 0.000 1.062 163 N CA 0.445 53.356 53.050 -0.231 0.000 0.704 163 N CB -0.355 38.112 38.487 -0.034 0.000 0.968 163 N HN 0.368 nan 8.380 nan 0.000 0.547 164 K N 1.393 121.343 120.400 -0.750 0.000 2.413 164 K HA 0.391 4.711 4.320 0.000 0.000 0.257 164 K C -1.470 174.693 176.600 -0.728 0.000 0.946 164 K CA -0.361 55.602 56.287 -0.540 0.000 0.823 164 K CB 1.069 33.400 32.500 -0.282 0.000 1.109 164 K HN 0.102 nan 8.250 nan 0.000 0.427 165 Y N -0.524 119.779 120.300 0.006 0.000 2.534 165 Y HA 0.437 4.987 4.550 0.000 0.000 0.345 165 Y C 0.934 176.838 175.900 0.007 0.000 1.031 165 Y CA -0.755 57.351 58.100 0.010 0.000 1.022 165 Y CB 2.591 41.056 38.460 0.010 0.000 1.292 165 Y HN 0.774 nan 8.280 nan 0.000 0.459 166 G N 1.668 110.573 108.800 0.176 0.000 2.179 166 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 166 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 166 G C -0.275 174.665 174.900 0.066 0.000 0.990 166 G CA -0.017 45.147 45.100 0.106 0.000 0.646 166 G HN 0.891 nan 8.290 nan 0.000 0.517 167 R N -1.225 119.309 120.500 0.058 0.000 2.728 167 R HA 0.618 4.958 4.340 0.000 0.000 0.274 167 R C 0.402 176.725 176.300 0.038 0.000 1.032 167 R CA -0.527 55.598 56.100 0.041 0.000 0.866 167 R CB 0.107 30.422 30.300 0.025 0.000 1.263 167 R HN 1.037 nan 8.270 nan 0.000 0.475 168 G N 1.370 110.196 108.800 0.042 0.000 2.559 168 G HA2 0.296 4.256 3.960 0.000 0.000 0.235 168 G HA3 0.296 4.256 3.960 0.000 0.000 0.235 168 G C -0.156 174.759 174.900 0.025 0.000 1.266 168 G CA -0.661 44.461 45.100 0.038 0.000 0.847 168 G HN 0.380 nan 8.290 nan 0.000 0.583 169 L N 0.147 121.387 121.223 0.028 0.000 2.399 169 L HA 0.467 4.807 4.340 0.000 0.000 0.266 169 L C 0.194 177.107 176.870 0.072 0.000 1.114 169 L CA -0.555 54.308 54.840 0.037 0.000 0.804 169 L CB 1.153 43.291 42.059 0.131 0.000 1.146 169 L HN 0.238 nan 8.230 nan 0.000 0.451 170 L N 1.275 122.530 121.223 0.054 0.000 2.356 170 L HA 0.715 5.055 4.340 0.000 0.000 0.277 170 L C 0.213 177.172 176.870 0.148 0.000 0.996 170 L CA -0.251 54.659 54.840 0.117 0.000 0.822 170 L CB 1.813 43.918 42.059 0.076 0.000 1.256 170 L HN 0.723 nan 8.230 nan 0.000 0.413 171 G N 0.744 109.656 108.800 0.186 0.000 3.105 171 G HA2 0.652 4.612 3.960 0.000 0.000 0.277 171 G HA3 0.652 4.612 3.960 0.000 0.000 0.277 171 G C -1.812 173.137 174.900 0.081 0.000 1.375 171 G CA -0.552 44.630 45.100 0.137 0.000 0.962 171 G HN 0.685 nan 8.290 nan 0.000 0.541 172 C N -0.014 119.274 119.300 -0.019 0.000 3.158 172 C HA 0.552 5.013 4.460 0.000 0.000 0.428 172 C C -0.345 174.612 174.990 -0.056 0.000 0.985 172 C CA -0.536 58.485 59.018 0.005 0.000 1.240 172 C CB 0.177 27.943 27.740 0.043 0.000 1.615 172 C HN 0.865 nan 8.230 nan 0.000 0.570 173 T N 7.294 121.836 114.554 -0.019 0.000 2.794 173 T HA 0.366 4.716 4.350 0.000 0.000 0.296 173 T C 0.697 175.396 174.700 -0.000 0.000 0.949 173 T CA -0.218 61.880 62.100 -0.003 0.000 1.101 173 T CB 0.283 69.181 68.868 0.050 0.000 0.905 173 T HN 0.586 nan 8.240 nan 0.000 0.516 174 I N 3.896 124.449 120.570 -0.027 0.000 2.752 174 I HA 0.168 4.338 4.170 0.000 0.000 0.287 174 I C 0.727 176.821 176.117 -0.039 0.000 1.188 174 I CA 0.270 61.491 61.300 -0.131 0.000 1.427 174 I CB -0.070 37.614 38.000 -0.527 0.000 1.365 174 I HN 0.478 nan 8.210 nan 0.000 0.585 175 K N 6.001 126.378 120.400 -0.039 0.000 2.482 175 K HA 0.552 4.872 4.320 0.000 0.000 0.257 175 K C -2.445 174.159 176.600 0.008 0.000 0.969 175 K CA -1.600 54.697 56.287 0.017 0.000 0.842 175 K CB 1.572 34.095 32.500 0.039 0.000 1.359 175 K HN 0.289 nan 8.250 nan 0.000 0.441 176 P HA 0.114 nan 4.420 nan 0.000 0.270 176 P C 0.290 177.620 177.300 0.050 0.000 1.223 176 P CA -0.126 62.989 63.100 0.025 0.000 0.785 176 P CB 0.848 32.544 31.700 -0.006 0.000 0.923 177 K N 0.148 120.576 120.400 0.046 0.000 2.034 177 K HA -0.093 4.227 4.320 0.000 0.000 0.214 177 K C 0.818 177.475 176.600 0.096 0.000 1.051 177 K CA 1.299 57.633 56.287 0.078 0.000 0.931 177 K CB -0.322 32.208 32.500 0.049 0.000 0.715 177 K HN 0.394 nan 8.250 nan 0.000 0.446 178 L N -2.046 119.157 121.223 -0.033 0.000 2.333 178 L HA 0.420 4.761 4.340 0.000 0.000 0.263 178 L C 0.728 177.266 176.870 -0.554 0.000 1.014 178 L CA -0.337 54.348 54.840 -0.258 0.000 0.820 178 L CB 2.226 44.164 42.059 -0.200 0.000 1.352 178 L HN 0.501 nan 8.230 nan 0.000 0.421 179 G N 1.069 109.078 108.800 -1.319 0.000 2.211 179 G HA2 -0.173 3.787 3.960 0.000 0.000 0.201 179 G HA3 -0.173 3.787 3.960 0.000 0.000 0.201 179 G C -0.229 174.497 174.900 -0.291 0.000 0.997 179 G CA -0.566 44.034 45.100 -0.833 0.000 0.652 179 G HN 0.305 nan 8.290 nan 0.000 0.500 180 L N 2.407 123.596 121.223 -0.056 0.000 2.350 180 L HA 0.577 4.917 4.340 0.000 0.000 0.275 180 L C 1.466 178.526 176.870 0.318 0.000 1.099 180 L CA -0.165 54.780 54.840 0.175 0.000 0.808 180 L CB 1.498 43.733 42.059 0.293 0.000 1.149 180 L HN 0.433 nan 8.230 nan 0.000 0.442 181 S N 1.528 117.361 115.700 0.222 0.000 2.600 181 S HA 0.264 4.734 4.470 0.000 0.000 0.265 181 S C 1.118 175.825 174.600 0.178 0.000 1.325 181 S CA -0.138 58.175 58.200 0.188 0.000 1.002 181 S CB 1.501 64.755 63.200 0.091 0.000 0.921 181 S HN 0.713 nan 8.310 nan 0.000 0.554 182 A N 1.716 124.620 122.820 0.139 0.000 1.892 182 A HA -0.162 4.158 4.320 0.000 0.000 0.218 182 A C 2.122 179.707 177.584 0.001 0.000 1.188 182 A CA 2.240 54.385 52.037 0.181 0.000 0.631 182 A CB -1.166 18.027 19.000 0.321 0.000 0.822 182 A HN 0.943 nan 8.150 nan 0.000 0.447 183 K N 0.199 120.366 120.400 -0.388 0.000 2.026 183 K HA -0.140 4.180 4.320 0.000 0.000 0.208 183 K C 1.684 178.111 176.600 -0.287 0.000 1.048 183 K CA 1.940 57.735 56.287 -0.819 0.000 0.929 183 K CB -0.314 31.741 32.500 -0.743 0.000 0.713 183 K HN 0.455 nan 8.250 nan 0.000 0.439 184 N N -0.497 118.147 118.700 -0.093 0.000 2.244 184 N HA -0.150 4.590 4.740 0.000 0.000 0.183 184 N C 1.562 177.111 175.510 0.063 0.000 1.016 184 N CA 1.000 54.049 53.050 -0.002 0.000 0.866 184 N CB -0.330 38.176 38.487 0.032 0.000 0.980 184 N HN 0.245 nan 8.380 nan 0.000 0.430 185 Y N 1.367 121.671 120.300 0.006 0.000 2.128 185 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 185 Y C 2.498 178.416 175.900 0.030 0.000 1.154 185 Y CA 1.849 59.978 58.100 0.049 0.000 1.149 185 Y CB -0.684 37.833 38.460 0.095 0.000 0.976 185 Y HN 0.070 nan 8.280 nan 0.000 0.505 186 G N -0.715 108.189 108.800 0.173 0.000 2.422 186 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 186 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 186 G C 1.755 176.719 174.900 0.106 0.000 1.146 186 G CA 0.838 46.020 45.100 0.137 0.000 0.769 186 G HN 0.333 nan 8.290 nan 0.000 0.547 187 R N 0.576 121.109 120.500 0.055 0.000 2.080 187 R HA -0.017 4.323 4.340 0.000 0.000 0.236 187 R C 2.825 179.178 176.300 0.088 0.000 1.137 187 R CA 1.682 57.834 56.100 0.087 0.000 0.943 187 R CB -0.463 29.853 30.300 0.026 0.000 0.846 187 R HN 0.260 nan 8.270 nan 0.000 0.431 188 A N 0.282 123.108 122.820 0.010 0.000 1.902 188 A HA -0.094 4.226 4.320 0.000 0.000 0.217 188 A C 2.299 179.866 177.584 -0.029 0.000 1.181 188 A CA 1.601 53.615 52.037 -0.037 0.000 0.623 188 A CB -0.536 18.393 19.000 -0.118 0.000 0.818 188 A HN 0.251 nan 8.150 nan 0.000 0.443 189 V N -1.096 118.813 119.914 -0.008 0.000 2.295 189 V HA -0.283 3.837 4.120 0.000 0.000 0.246 189 V C 2.395 178.541 176.094 0.088 0.000 1.049 189 V CA 2.164 64.490 62.300 0.042 0.000 1.024 189 V CB -1.068 30.774 31.823 0.033 0.000 0.648 189 V HN 0.755 nan 8.190 nan 0.000 0.447 190 Y N 1.545 121.855 120.300 0.018 0.000 2.128 190 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 190 Y C 2.543 178.451 175.900 0.014 0.000 1.154 190 Y CA 2.000 60.115 58.100 0.027 0.000 1.149 190 Y CB -0.400 38.081 38.460 0.036 0.000 0.976 190 Y HN 0.279 nan 8.280 nan 0.000 0.505 191 E N -0.352 119.626 120.200 -0.371 0.000 2.110 191 E HA -0.201 4.149 4.350 0.000 0.000 0.193 191 E C 2.489 178.931 176.600 -0.263 0.000 0.988 191 E CA 1.356 57.490 56.400 -0.442 0.000 0.804 191 E CB -0.882 28.699 29.700 -0.198 0.000 0.745 191 E HN 0.557 nan 8.360 nan 0.000 0.458 192 C N 0.745 119.962 119.300 -0.139 0.000 2.442 192 C HA -0.090 4.370 4.460 0.000 0.000 0.279 192 C C 2.882 177.820 174.990 -0.088 0.000 1.237 192 C CA 0.454 59.422 59.018 -0.084 0.000 1.722 192 C CB -1.157 26.565 27.740 -0.030 0.000 2.056 192 C HN 0.361 nan 8.230 nan 0.000 0.469 193 L N 1.194 122.377 121.223 -0.065 0.000 2.083 193 L HA -0.147 4.193 4.340 0.000 0.000 0.209 193 L C 2.858 179.681 176.870 -0.078 0.000 1.083 193 L CA 1.679 56.495 54.840 -0.041 0.000 0.752 193 L CB -0.728 41.346 42.059 0.025 0.000 0.899 193 L HN 0.493 nan 8.230 nan 0.000 0.433 194 R N 0.416 120.823 120.500 -0.155 0.000 2.237 194 R HA -0.051 4.289 4.340 0.000 0.000 0.219 194 R C 1.835 178.057 176.300 -0.129 0.000 1.080 194 R CA 1.230 57.235 56.100 -0.159 0.000 0.995 194 R CB -0.588 29.514 30.300 -0.330 0.000 0.875 194 R HN 0.242 nan 8.270 nan 0.000 0.462 195 G N -0.602 108.118 108.800 -0.133 0.000 2.939 195 G HA2 0.277 4.237 3.960 0.000 0.000 0.210 195 G HA3 0.277 4.237 3.960 0.000 0.000 0.210 195 G C 0.858 175.709 174.900 -0.082 0.000 1.160 195 G CA 0.223 45.259 45.100 -0.107 0.000 0.770 195 G HN 0.564 nan 8.290 nan 0.000 0.543 196 G N -0.654 108.101 108.800 -0.076 0.000 2.273 196 G HA2 -0.172 3.788 3.960 0.000 0.000 0.162 196 G HA3 -0.172 3.788 3.960 0.000 0.000 0.162 196 G C 0.267 175.124 174.900 -0.071 0.000 1.006 196 G CA -0.390 44.670 45.100 -0.066 0.000 0.704 196 G HN 0.312 nan 8.290 nan 0.000 0.487 197 L N 1.508 122.691 121.223 -0.067 0.000 2.426 197 L HA 0.298 4.638 4.340 0.000 0.000 0.271 197 L C 1.176 177.976 176.870 -0.117 0.000 1.169 197 L CA -0.491 54.313 54.840 -0.060 0.000 0.836 197 L CB 0.566 42.612 42.059 -0.022 0.000 1.112 197 L HN 0.046 nan 8.230 nan 0.000 0.465 198 D N 1.809 122.086 120.400 -0.204 0.000 2.162 198 D HA 0.004 4.644 4.640 0.000 0.000 0.203 198 D C -0.118 175.861 176.300 -0.537 0.000 0.967 198 D CA 1.553 55.273 54.000 -0.467 0.000 0.840 198 D CB 0.258 40.611 40.800 -0.745 0.000 0.972 198 D HN 0.143 nan 8.370 nan 0.000 0.482 199 F N -0.221 119.716 119.950 -0.023 0.000 2.599 199 F HA 0.302 4.829 4.527 0.000 0.000 0.311 199 F C 0.601 176.282 175.800 -0.199 0.000 1.076 199 F CA -1.067 56.865 58.000 -0.112 0.000 0.937 199 F CB 1.775 40.675 39.000 -0.166 0.000 1.282 199 F HN -0.341 nan 8.300 nan 0.000 0.460 203 D N 1.149 121.692 120.400 0.239 0.000 2.400 203 D HA -0.022 4.618 4.640 0.000 0.000 0.238 203 D C 1.533 177.834 176.300 0.002 0.000 1.157 203 D CA 0.070 54.136 54.000 0.111 0.000 0.889 203 D CB 1.032 41.911 40.800 0.132 0.000 1.199 203 D HN 0.408 nan 8.370 nan 0.000 0.436 204 E N 2.464 122.546 120.200 -0.196 0.000 2.171 204 E HA -0.268 4.082 4.350 0.000 0.000 0.197 204 E C 0.718 177.214 176.600 -0.174 0.000 0.997 204 E CA 1.299 57.457 56.400 -0.403 0.000 0.810 204 E CB -0.362 28.688 29.700 -1.083 0.000 0.738 204 E HN 0.504 nan 8.360 nan 0.000 0.467 205 N N 0.872 119.527 118.700 -0.075 0.000 2.280 205 N HA 0.005 4.745 4.740 0.000 0.000 0.192 205 N C 0.098 175.649 175.510 0.067 0.000 1.109 205 N CA -0.080 52.967 53.050 -0.006 0.000 0.855 205 N CB 0.084 38.577 38.487 0.009 0.000 0.974 205 N HN -0.052 nan 8.380 nan 0.000 0.482 206 V N 2.062 122.032 119.914 0.094 0.000 2.381 206 V HA 0.134 4.254 4.120 0.000 0.000 0.257 206 V C 0.307 176.452 176.094 0.085 0.000 1.057 206 V CA 0.007 62.383 62.300 0.126 0.000 1.013 206 V CB -0.760 31.147 31.823 0.140 0.000 1.069 206 V HN 0.323 nan 8.190 nan 0.000 0.484 207 N N 2.552 121.285 118.700 0.054 0.000 2.833 207 N HA 0.259 4.999 4.740 0.000 0.000 0.168 207 N C -0.193 175.341 175.510 0.040 0.000 1.383 207 N CA -0.386 52.687 53.050 0.038 0.000 1.103 207 N CB 0.589 39.073 38.487 -0.006 0.000 1.235 207 N HN 0.502 nan 8.380 nan 0.000 0.437 208 S N 0.041 115.737 115.700 -0.007 0.000 2.571 208 S HA 0.508 4.978 4.470 0.000 0.000 0.284 208 S C -1.750 172.768 174.600 -0.138 0.000 1.128 208 S CA -0.395 57.800 58.200 -0.009 0.000 0.970 208 S CB 1.397 64.695 63.200 0.164 0.000 1.039 208 S HN 0.276 nan 8.310 nan 0.000 0.485 209 Q N 2.966 122.569 119.800 -0.327 0.000 2.565 209 Q HA 0.449 4.790 4.340 0.000 0.000 0.294 209 Q C -2.148 173.579 176.000 -0.454 0.000 1.005 209 Q CA -1.642 53.899 55.803 -0.438 0.000 0.771 209 Q CB 1.710 29.999 28.738 -0.748 0.000 1.486 209 Q HN 0.278 nan 8.270 nan 0.000 0.422 210 P HA -0.197 nan 4.420 nan 0.000 0.216 210 P C 0.670 177.904 177.300 -0.109 0.000 1.154 210 P CA 1.463 64.487 63.100 -0.126 0.000 0.865 210 P CB 0.011 31.708 31.700 -0.005 0.000 0.789 211 F N -2.353 117.609 119.950 0.020 0.000 2.407 211 F HA 0.204 4.731 4.527 0.000 0.000 0.299 211 F C 1.026 176.840 175.800 0.024 0.000 1.097 211 F CA 0.309 58.324 58.000 0.024 0.000 1.422 211 F CB -0.659 38.360 39.000 0.033 0.000 1.067 211 F HN -0.165 nan 8.300 nan 0.000 0.539 212 M N 1.370 120.721 119.600 -0.415 0.000 2.331 212 M HA 0.323 4.803 4.480 0.000 0.000 0.228 212 M C -1.338 174.805 176.300 -0.261 0.000 0.986 212 M CA -0.534 54.653 55.300 -0.189 0.000 0.972 212 M CB 0.939 33.540 32.600 0.003 0.000 2.359 212 M HN -0.198 nan 8.290 nan 0.000 0.459 213 R N 3.709 124.111 120.500 -0.162 0.000 2.594 213 R HA 0.174 4.514 4.340 0.000 0.000 0.272 213 R C 1.131 177.339 176.300 -0.153 0.000 1.074 213 R CA -0.059 55.942 56.100 -0.165 0.000 1.105 213 R CB 0.426 30.606 30.300 -0.200 0.000 1.008 213 R HN 0.935 nan 8.270 nan 0.000 0.472 214 W N 4.301 125.479 121.300 -0.203 0.000 2.358 214 W HA -0.167 4.493 4.660 0.000 0.000 0.303 214 W C 1.202 177.508 176.519 -0.356 0.000 1.208 214 W CA 0.739 57.922 57.345 -0.270 0.000 1.274 214 W CB -0.528 28.683 29.460 -0.415 0.000 1.138 214 W HN 0.566 nan 8.180 nan 0.000 0.515 215 R N 0.988 120.681 120.500 -1.345 0.000 2.092 215 R HA -0.134 4.206 4.340 0.000 0.000 0.231 215 R C 1.913 177.941 176.300 -0.453 0.000 1.119 215 R CA 1.970 57.334 56.100 -1.226 0.000 0.970 215 R CB -0.383 28.999 30.300 -1.530 0.000 0.864 215 R HN -0.043 nan 8.270 nan 0.000 0.440 216 D N 0.047 120.248 120.400 -0.332 0.000 2.104 216 D HA -0.220 4.420 4.640 0.000 0.000 0.194 216 D C 1.849 178.202 176.300 0.087 0.000 0.994 216 D CA 1.197 55.130 54.000 -0.113 0.000 0.830 216 D CB -0.212 40.583 40.800 -0.008 0.000 0.959 216 D HN 0.257 nan 8.370 nan 0.000 0.452 217 R N -0.237 120.346 120.500 0.139 0.000 2.070 217 R HA -0.160 4.180 4.340 0.000 0.000 0.233 217 R C 2.304 178.812 176.300 0.347 0.000 1.137 217 R CA 1.143 57.402 56.100 0.266 0.000 0.945 217 R CB -0.406 30.011 30.300 0.196 0.000 0.845 217 R HN 0.025 nan 8.270 nan 0.000 0.430 218 F N 0.787 120.774 119.950 0.061 0.000 2.120 218 F HA -0.191 4.336 4.527 0.000 0.000 0.300 218 F C 2.118 177.930 175.800 0.020 0.000 1.095 218 F CA 1.033 59.086 58.000 0.089 0.000 1.249 218 F CB -0.774 38.322 39.000 0.160 0.000 0.995 218 F HN 0.067 nan 8.300 nan 0.000 0.480 219 L N -1.608 119.679 121.223 0.107 0.000 2.056 219 L HA -0.169 4.171 4.340 0.000 0.000 0.207 219 L C 2.273 179.077 176.870 -0.109 0.000 1.078 219 L CA 1.511 56.298 54.840 -0.088 0.000 0.749 219 L CB -1.086 40.800 42.059 -0.290 0.000 0.901 219 L HN -0.040 nan 8.230 nan 0.000 0.433 220 F N -1.533 118.448 119.950 0.052 0.000 2.186 220 F HA -0.133 4.394 4.527 0.000 0.000 0.299 220 F C 2.408 178.232 175.800 0.041 0.000 1.090 220 F CA 0.893 58.919 58.000 0.043 0.000 1.307 220 F CB -0.964 38.070 39.000 0.058 0.000 1.019 220 F HN -0.197 nan 8.300 nan 0.000 0.489 221 V N -0.179 119.857 119.914 0.203 0.000 2.358 221 V HA -0.289 3.831 4.120 0.000 0.000 0.246 221 V C 2.586 178.722 176.094 0.070 0.000 1.047 221 V CA 1.678 64.011 62.300 0.055 0.000 1.035 221 V CB -1.272 30.469 31.823 -0.137 0.000 0.658 221 V HN 0.339 nan 8.190 nan 0.000 0.452 222 A N -0.420 122.445 122.820 0.076 0.000 1.908 222 A HA -0.225 4.095 4.320 0.000 0.000 0.218 222 A C 2.186 179.832 177.584 0.104 0.000 1.181 222 A CA 1.762 53.849 52.037 0.083 0.000 0.627 222 A CB -0.414 18.622 19.000 0.060 0.000 0.818 222 A HN 0.538 nan 8.150 nan 0.000 0.445 223 E N -0.042 120.209 120.200 0.085 0.000 2.051 223 E HA -0.157 4.193 4.350 0.000 0.000 0.192 223 E C 2.386 179.072 176.600 0.143 0.000 0.991 223 E CA 1.286 57.740 56.400 0.091 0.000 0.799 223 E CB -0.687 29.063 29.700 0.083 0.000 0.748 223 E HN 0.587 nan 8.360 nan 0.000 0.449 224 A N 1.387 124.296 122.820 0.148 0.000 1.902 224 A HA -0.162 4.158 4.320 0.000 0.000 0.217 224 A C 2.368 180.076 177.584 0.207 0.000 1.181 224 A CA 1.229 53.371 52.037 0.175 0.000 0.623 224 A CB -0.731 18.384 19.000 0.190 0.000 0.818 224 A HN 0.173 nan 8.150 nan 0.000 0.443 225 I N -2.047 118.631 120.570 0.180 0.000 2.163 225 I HA -0.301 3.869 4.170 0.000 0.000 0.243 225 I C 2.496 178.719 176.117 0.176 0.000 1.085 225 I CA 2.045 63.449 61.300 0.174 0.000 1.347 225 I CB -0.434 37.667 38.000 0.168 0.000 1.044 225 I HN 0.570 nan 8.210 nan 0.000 0.408 226 Y N 1.682 122.022 120.300 0.066 0.000 2.163 226 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 226 Y C 2.664 178.589 175.900 0.043 0.000 1.136 226 Y CA 1.865 59.993 58.100 0.046 0.000 1.147 226 Y CB -0.136 38.341 38.460 0.028 0.000 0.987 226 Y HN -0.041 nan 8.280 nan 0.000 0.509 227 K N 0.068 120.587 120.400 0.199 0.000 2.057 227 K HA -0.168 4.152 4.320 0.000 0.000 0.207 227 K C 2.192 178.855 176.600 0.106 0.000 1.049 227 K CA 1.232 57.562 56.287 0.073 0.000 0.931 227 K CB -0.384 32.055 32.500 -0.102 0.000 0.714 227 K HN 0.403 nan 8.250 nan 0.000 0.440 228 A N 0.964 123.917 122.820 0.222 0.000 1.930 228 A HA -0.199 4.121 4.320 0.000 0.000 0.217 228 A C 2.060 179.679 177.584 0.057 0.000 1.175 228 A CA 1.469 53.636 52.037 0.217 0.000 0.627 228 A CB -0.538 18.580 19.000 0.197 0.000 0.815 228 A HN 0.538 nan 8.150 nan 0.000 0.443 229 Q N -0.390 119.410 119.800 -0.001 0.000 2.061 229 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 229 Q C 2.162 178.096 176.000 -0.109 0.000 0.984 229 Q CA 1.850 57.614 55.803 -0.065 0.000 0.846 229 Q CB -0.358 28.326 28.738 -0.089 0.000 0.902 229 Q HN 0.600 nan 8.270 nan 0.000 0.421 230 A N 0.556 123.262 122.820 -0.189 0.000 1.930 230 A HA -0.230 4.090 4.320 0.000 0.000 0.217 230 A C 1.901 179.443 177.584 -0.069 0.000 1.175 230 A CA 1.606 53.533 52.037 -0.184 0.000 0.627 230 A CB -0.660 18.166 19.000 -0.289 0.000 0.815 230 A HN 0.630 nan 8.150 nan 0.000 0.443 231 E N -0.321 119.871 120.200 -0.013 0.000 2.072 231 E HA -0.170 4.180 4.350 0.000 0.000 0.191 231 E C 2.017 178.623 176.600 0.009 0.000 0.985 231 E CA 1.846 58.264 56.400 0.029 0.000 0.801 231 E CB -0.098 29.669 29.700 0.112 0.000 0.750 231 E HN 0.719 nan 8.360 nan 0.000 0.452 232 T N -3.653 110.900 114.554 -0.002 0.000 3.054 232 T HA 0.210 4.560 4.350 0.000 0.000 0.259 232 T C 1.555 176.242 174.700 -0.022 0.000 1.092 232 T CA 0.637 62.729 62.100 -0.013 0.000 1.121 232 T CB 0.334 69.189 68.868 -0.022 0.000 0.912 232 T HN 0.347 nan 8.240 nan 0.000 0.489 233 G N 1.238 110.019 108.800 -0.032 0.000 2.148 233 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 233 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 233 G C -0.281 174.598 174.900 -0.036 0.000 0.981 233 G CA 0.242 45.322 45.100 -0.034 0.000 0.670 233 G HN 0.674 nan 8.290 nan 0.000 0.528 234 E N -0.692 119.483 120.200 -0.043 0.000 2.227 234 E HA 0.521 4.871 4.350 0.000 0.000 0.268 234 E C 0.139 176.702 176.600 -0.061 0.000 0.907 234 E CA -1.117 55.251 56.400 -0.053 0.000 0.786 234 E CB 2.540 32.202 29.700 -0.062 0.000 1.191 234 E HN 0.052 nan 8.360 nan 0.000 0.411 235 V N 3.785 123.659 119.914 -0.067 0.000 2.540 235 V HA -0.016 4.105 4.120 0.000 0.000 0.297 235 V C 0.233 176.276 176.094 -0.085 0.000 1.024 235 V CA 0.516 62.779 62.300 -0.061 0.000 1.105 235 V CB -0.114 31.675 31.823 -0.058 0.000 0.938 235 V HN 0.488 nan 8.190 nan 0.000 0.482 236 K N 3.340 123.720 120.400 -0.034 0.000 2.281 236 K HA 0.846 5.166 4.320 0.000 0.000 0.242 236 K C 0.065 176.720 176.600 0.093 0.000 0.971 236 K CA -0.433 55.843 56.287 -0.018 0.000 0.834 236 K CB 2.403 34.915 32.500 0.021 0.000 1.181 236 K HN 0.814 nan 8.250 nan 0.000 0.435 237 G N 0.065 108.985 108.800 0.200 0.000 2.684 237 G HA2 0.407 4.367 3.960 0.000 0.000 0.290 237 G HA3 0.407 4.367 3.960 0.000 0.000 0.290 237 G C -1.925 173.218 174.900 0.406 0.000 1.425 237 G CA -0.272 45.056 45.100 0.380 0.000 0.822 237 G HN 0.565 nan 8.290 nan 0.000 0.482 238 H N 0.189 119.379 119.070 0.200 0.000 3.017 238 H HA 0.317 4.873 4.556 0.000 0.000 0.340 238 H C -1.298 174.070 175.328 0.067 0.000 1.014 238 H CA -0.601 55.480 56.048 0.055 0.000 1.341 238 H CB 1.337 31.133 29.762 0.057 0.000 1.739 238 H HN 0.394 nan 8.280 nan 0.000 0.506 239 Y N 5.553 125.613 120.300 -0.399 0.000 2.674 239 Y HA 0.159 4.709 4.550 0.000 0.000 0.354 239 Y C 0.728 176.536 175.900 -0.152 0.000 1.089 239 Y CA -0.736 57.203 58.100 -0.270 0.000 1.444 239 Y CB -0.546 37.711 38.460 -0.340 0.000 1.187 239 Y HN 0.315 nan 8.280 nan 0.000 0.523 240 L N 3.687 124.961 121.223 0.084 0.000 2.360 240 L HA 0.135 4.475 4.340 0.000 0.000 0.276 240 L C 0.668 177.554 176.870 0.026 0.000 1.121 240 L CA 0.055 54.845 54.840 -0.084 0.000 0.845 240 L CB 0.381 42.011 42.059 -0.716 0.000 1.143 240 L HN 0.642 nan 8.230 nan 0.000 0.452 241 N N 1.883 120.683 118.700 0.166 0.000 2.420 241 N HA 0.179 4.919 4.740 0.000 0.000 0.262 241 N C 0.602 176.264 175.510 0.254 0.000 1.144 241 N CA -0.122 53.050 53.050 0.203 0.000 0.952 241 N CB 1.070 39.664 38.487 0.177 0.000 1.081 241 N HN 0.772 nan 8.380 nan 0.000 0.480 242 A N 2.730 125.656 122.820 0.176 0.000 2.238 242 A HA 0.057 4.377 4.320 0.000 0.000 0.210 242 A C 0.732 178.345 177.584 0.049 0.000 1.179 242 A CA 0.066 52.151 52.037 0.079 0.000 0.827 242 A CB 0.022 19.033 19.000 0.017 0.000 0.856 242 A HN 0.586 nan 8.150 nan 0.000 0.488 243 T N 1.810 116.449 114.554 0.143 0.000 2.871 243 T HA 0.434 4.784 4.350 0.000 0.000 0.296 243 T C 0.214 174.916 174.700 0.002 0.000 0.998 243 T CA 0.949 63.127 62.100 0.131 0.000 1.162 243 T CB 0.546 69.432 68.868 0.030 0.000 0.947 243 T HN 0.702 nan 8.240 nan 0.000 0.536 244 A N 2.530 125.344 122.820 -0.010 0.000 2.588 244 A HA 0.803 5.124 4.320 0.000 0.000 0.290 244 A C 1.318 178.871 177.584 -0.050 0.000 1.136 244 A CA -0.293 51.698 52.037 -0.077 0.000 0.681 244 A CB 0.642 19.544 19.000 -0.164 0.000 1.282 244 A HN 0.750 nan 8.150 nan 0.000 0.421 245 G N -0.720 108.043 108.800 -0.061 0.000 2.443 245 G HA2 0.328 4.288 3.960 0.000 0.000 0.219 245 G HA3 0.328 4.288 3.960 0.000 0.000 0.219 245 G C 0.687 175.564 174.900 -0.040 0.000 1.131 245 G CA 1.852 46.925 45.100 -0.044 0.000 0.775 245 G HN 1.661 nan 8.290 nan 0.000 0.547 246 T N -4.496 110.025 114.554 -0.054 0.000 2.883 246 T HA 0.296 4.646 4.350 0.000 0.000 0.296 246 T C 0.863 175.523 174.700 -0.068 0.000 1.117 246 T CA -0.217 61.852 62.100 -0.050 0.000 1.006 246 T CB 1.358 70.197 68.868 -0.049 0.000 1.191 246 T HN -0.083 nan 8.240 nan 0.000 0.508 247 C N 0.705 119.969 119.300 -0.060 0.000 2.425 247 C HA -0.023 4.437 4.460 0.000 0.000 0.277 247 C C 2.616 177.542 174.990 -0.107 0.000 1.280 247 C CA 1.007 59.977 59.018 -0.080 0.000 1.744 247 C CB -1.335 26.370 27.740 -0.059 0.000 1.989 247 C HN 1.019 nan 8.230 nan 0.000 0.491 248 E N 0.807 120.953 120.200 -0.090 0.000 2.077 248 E HA -0.147 4.203 4.350 0.000 0.000 0.193 248 E C 2.231 178.752 176.600 -0.133 0.000 0.989 248 E CA 0.930 57.272 56.400 -0.096 0.000 0.800 248 E CB -0.281 29.381 29.700 -0.064 0.000 0.746 248 E HN 0.496 nan 8.360 nan 0.000 0.452 249 E N 0.226 120.341 120.200 -0.142 0.000 2.072 249 E HA -0.161 4.189 4.350 0.000 0.000 0.191 249 E C 1.994 178.411 176.600 -0.305 0.000 0.985 249 E CA 0.784 57.056 56.400 -0.213 0.000 0.801 249 E CB -0.291 29.296 29.700 -0.190 0.000 0.750 249 E HN 0.310 nan 8.360 nan 0.000 0.452 250 M N -0.338 119.121 119.600 -0.236 0.000 2.080 250 M HA -0.212 4.268 4.480 0.000 0.000 0.260 250 M C 1.909 178.036 176.300 -0.288 0.000 1.068 250 M CA 1.427 56.581 55.300 -0.243 0.000 1.109 250 M CB -0.010 32.479 32.600 -0.186 0.000 1.342 250 M HN 0.046 nan 8.290 nan 0.000 0.405 251 M N -0.053 119.383 119.600 -0.274 0.000 2.132 251 M HA -0.171 4.309 4.480 0.000 0.000 0.263 251 M C 2.011 178.121 176.300 -0.315 0.000 1.065 251 M CA 1.663 56.761 55.300 -0.335 0.000 1.122 251 M CB -1.207 31.229 32.600 -0.274 0.000 1.365 251 M HN 0.257 nan 8.290 nan 0.000 0.411 252 K N -0.101 120.145 120.400 -0.256 0.000 2.074 252 K HA -0.164 4.157 4.320 0.000 0.000 0.209 252 K C 2.133 178.571 176.600 -0.269 0.000 1.048 252 K CA 1.499 57.668 56.287 -0.196 0.000 0.926 252 K CB 0.030 32.432 32.500 -0.163 0.000 0.713 252 K HN 0.257 nan 8.250 nan 0.000 0.444 253 R N -0.457 119.726 120.500 -0.527 0.000 2.075 253 R HA -0.060 4.280 4.340 0.000 0.000 0.232 253 R C 2.347 178.646 176.300 -0.001 0.000 1.126 253 R CA 1.196 56.944 56.100 -0.587 0.000 0.963 253 R CB -0.284 29.568 30.300 -0.746 0.000 0.858 253 R HN 0.179 nan 8.270 nan 0.000 0.435 254 A N 1.120 123.878 122.820 -0.104 0.000 1.902 254 A HA -0.039 4.281 4.320 0.000 0.000 0.217 254 A C 1.407 179.014 177.584 0.038 0.000 1.181 254 A CA 0.809 52.821 52.037 -0.042 0.000 0.623 254 A CB -0.438 18.399 19.000 -0.270 0.000 0.818 254 A HN 0.054 nan 8.150 nan 0.000 0.443 258 K N 0.693 121.218 120.400 0.208 0.000 2.032 258 K HA -0.191 4.129 4.320 0.000 0.000 0.209 258 K C 1.765 178.448 176.600 0.138 0.000 1.048 258 K CA 1.877 58.269 56.287 0.176 0.000 0.927 258 K CB -0.137 32.501 32.500 0.230 0.000 0.712 258 K HN 0.580 nan 8.250 nan 0.000 0.441 259 E N 0.635 120.923 120.200 0.146 0.000 2.110 259 E HA -0.171 4.179 4.350 0.000 0.000 0.193 259 E C 2.028 178.684 176.600 0.093 0.000 0.988 259 E CA 0.901 57.367 56.400 0.110 0.000 0.804 259 E CB -0.026 29.739 29.700 0.107 0.000 0.745 259 E HN 0.359 nan 8.360 nan 0.000 0.458 260 L N -0.485 120.806 121.223 0.114 0.000 2.465 260 L HA 0.019 4.359 4.340 0.000 0.000 0.224 260 L C 1.623 178.543 176.870 0.083 0.000 1.145 260 L CA 0.613 55.507 54.840 0.091 0.000 0.834 260 L CB -0.187 41.941 42.059 0.114 0.000 0.944 260 L HN 0.409 nan 8.230 nan 0.000 0.451 261 G N 0.465 109.319 108.800 0.089 0.000 2.148 261 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 261 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 261 G C 0.428 175.382 174.900 0.091 0.000 0.981 261 G CA 0.283 45.433 45.100 0.083 0.000 0.670 261 G HN 0.308 nan 8.290 nan 0.000 0.528 262 V N -1.369 118.602 119.914 0.095 0.000 2.655 262 V HA 0.580 4.701 4.120 0.000 0.000 0.300 262 V C 0.031 176.181 176.094 0.093 0.000 1.044 262 V CA -0.682 61.678 62.300 0.099 0.000 1.095 262 V CB 1.174 33.048 31.823 0.085 0.000 0.952 262 V HN 0.101 nan 8.190 nan 0.000 0.485 263 P HA 0.217 nan 4.420 nan 0.000 0.231 263 P C 0.163 177.497 177.300 0.058 0.000 1.168 263 P CA 0.717 63.865 63.100 0.080 0.000 0.779 263 P CB 0.438 32.202 31.700 0.106 0.000 0.844 264 I N -0.169 120.445 120.570 0.074 0.000 2.752 264 I HA 0.381 4.551 4.170 0.000 0.000 0.295 264 I C -1.081 175.054 176.117 0.030 0.000 1.219 264 I CA -1.629 59.680 61.300 0.014 0.000 1.030 264 I CB 2.348 40.327 38.000 -0.035 0.000 1.259 264 I HN -0.261 nan 8.210 nan 0.000 0.423 265 I N 4.309 124.873 120.570 -0.010 0.000 3.206 265 I HA 0.681 4.851 4.170 0.000 0.000 0.313 265 I C -0.884 175.239 176.117 0.009 0.000 1.103 265 I CA -0.997 60.316 61.300 0.022 0.000 0.985 265 I CB 2.187 40.215 38.000 0.048 0.000 1.240 265 I HN 0.695 nan 8.210 nan 0.000 0.464 266 M N 1.334 120.988 119.600 0.090 0.000 2.690 266 M HA 0.658 5.138 4.480 0.000 0.000 0.302 266 M C -1.441 174.978 176.300 0.199 0.000 1.234 266 M CA -0.583 54.806 55.300 0.148 0.000 0.853 266 M CB 2.217 34.978 32.600 0.269 0.000 1.748 266 M HN 0.782 nan 8.290 nan 0.000 0.469 267 H N -0.431 118.681 119.070 0.070 0.000 2.974 267 H HA 0.445 5.001 4.556 0.000 0.000 0.366 267 H C -2.052 173.325 175.328 0.083 0.000 1.155 267 H CA -0.597 55.480 56.048 0.048 0.000 1.186 267 H CB 1.762 31.535 29.762 0.018 0.000 1.799 267 H HN 0.758 nan 8.280 nan 0.000 0.541 268 D N 4.945 125.065 120.400 -0.465 0.000 2.441 268 D HA 0.013 4.653 4.640 0.000 0.000 0.221 268 D C 0.782 176.767 176.300 -0.525 0.000 1.156 268 D CA -0.204 53.609 54.000 -0.310 0.000 0.896 268 D CB -0.037 40.631 40.800 -0.221 0.000 1.028 268 D HN 0.623 nan 8.370 nan 0.000 0.509 269 Y N 1.190 121.220 120.300 -0.451 0.000 2.352 269 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 269 Y C 1.310 176.934 175.900 -0.460 0.000 1.136 269 Y CA 0.903 58.761 58.100 -0.404 0.000 1.227 269 Y CB -0.453 37.862 38.460 -0.243 0.000 0.991 269 Y HN 0.237 nan 8.280 nan 0.000 0.545 270 L N 0.365 121.072 121.223 -0.860 0.000 2.202 270 L HA -0.045 4.295 4.340 0.000 0.000 0.205 270 L C 2.644 179.263 176.870 -0.417 0.000 1.083 270 L CA 1.453 55.821 54.840 -0.787 0.000 0.790 270 L CB -0.744 40.873 42.059 -0.738 0.000 0.942 270 L HN 0.414 nan 8.230 nan 0.000 0.452 271 T N -3.363 111.003 114.554 -0.312 0.000 2.942 271 T HA -0.014 4.336 4.350 0.000 0.000 0.265 271 T C 1.904 176.501 174.700 -0.171 0.000 1.062 271 T CA 0.831 62.810 62.100 -0.202 0.000 1.139 271 T CB -0.587 68.189 68.868 -0.152 0.000 0.883 271 T HN 0.316 nan 8.240 nan 0.000 0.468 272 G N 1.507 110.177 108.800 -0.215 0.000 2.394 272 G HA2 0.417 4.377 3.960 0.000 0.000 0.214 272 G HA3 0.417 4.377 3.960 0.000 0.000 0.214 272 G C 0.859 175.735 174.900 -0.040 0.000 1.176 272 G CA 0.278 45.330 45.100 -0.080 0.000 0.786 272 G HN 1.267 nan 8.290 nan 0.000 0.533 273 G N -2.098 106.623 108.800 -0.131 0.000 2.539 273 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 273 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 273 G C 0.094 174.956 174.900 -0.064 0.000 1.258 273 G CA -0.164 44.846 45.100 -0.150 0.000 0.846 273 G HN 0.078 nan 8.290 nan 0.000 0.647 274 F N 0.669 120.628 119.950 0.015 0.000 2.171 274 F HA -0.013 4.514 4.527 0.000 0.000 0.300 274 F C 3.107 178.930 175.800 0.038 0.000 1.090 274 F CA 2.329 60.344 58.000 0.025 0.000 1.293 274 F CB -0.617 38.341 39.000 -0.070 0.000 1.013 274 F HN 0.557 nan 8.300 nan 0.000 0.486 275 T N -0.194 114.484 114.554 0.206 0.000 2.674 275 T HA -0.192 4.158 4.350 0.000 0.000 0.265 275 T C 2.319 177.068 174.700 0.081 0.000 1.039 275 T CA 1.485 63.658 62.100 0.122 0.000 1.150 275 T CB -0.715 68.204 68.868 0.085 0.000 0.864 275 T HN 0.275 nan 8.240 nan 0.000 0.427 276 A N 1.989 124.851 122.820 0.070 0.000 1.902 276 A HA -0.144 4.176 4.320 0.000 0.000 0.217 276 A C 2.269 179.834 177.584 -0.031 0.000 1.181 276 A CA 1.612 53.657 52.037 0.014 0.000 0.623 276 A CB -0.794 18.228 19.000 0.036 0.000 0.818 276 A HN 0.532 nan 8.150 nan 0.000 0.443 277 N N -0.467 118.295 118.700 0.103 0.000 2.120 277 N HA -0.140 4.600 4.740 0.000 0.000 0.188 277 N C 1.597 177.143 175.510 0.059 0.000 1.024 277 N CA 2.009 55.124 53.050 0.109 0.000 0.852 277 N CB -0.161 38.510 38.487 0.306 0.000 1.003 277 N HN 0.443 nan 8.380 nan 0.000 0.424 278 T N 0.018 114.632 114.554 0.100 0.000 2.746 278 T HA -0.047 4.303 4.350 0.000 0.000 0.267 278 T C 2.121 176.838 174.700 0.028 0.000 1.039 278 T CA 1.202 63.347 62.100 0.076 0.000 1.142 278 T CB -0.292 68.635 68.868 0.099 0.000 0.866 278 T HN 0.198 nan 8.240 nan 0.000 0.444 279 S N 1.315 117.021 115.700 0.010 0.000 2.359 279 S HA -0.065 4.405 4.470 0.000 0.000 0.224 279 S C 1.940 176.537 174.600 -0.005 0.000 1.035 279 S CA 0.851 59.048 58.200 -0.004 0.000 1.018 279 S CB -0.509 62.675 63.200 -0.026 0.000 0.876 279 S HN 0.254 nan 8.310 nan 0.000 0.448 280 L N 1.785 122.968 121.223 -0.067 0.000 2.056 280 L HA 0.025 4.365 4.340 0.000 0.000 0.207 280 L C 2.376 179.255 176.870 0.016 0.000 1.078 280 L CA 1.851 56.647 54.840 -0.074 0.000 0.749 280 L CB -1.077 40.826 42.059 -0.260 0.000 0.901 280 L HN 0.247 nan 8.230 nan 0.000 0.433 281 A N -0.286 122.529 122.820 -0.009 0.000 1.908 281 A HA -0.221 4.099 4.320 0.000 0.000 0.218 281 A C 2.282 179.859 177.584 -0.012 0.000 1.181 281 A CA 2.242 54.272 52.037 -0.012 0.000 0.627 281 A CB -0.926 18.062 19.000 -0.020 0.000 0.818 281 A HN 0.516 nan 8.150 nan 0.000 0.445 282 I N -2.211 118.363 120.570 0.008 0.000 2.226 282 I HA -0.251 3.919 4.170 0.000 0.000 0.245 282 I C 2.446 178.569 176.117 0.012 0.000 1.100 282 I CA 1.665 62.964 61.300 -0.002 0.000 1.374 282 I CB -0.361 37.644 38.000 0.009 0.000 1.057 282 I HN 0.552 nan 8.210 nan 0.000 0.413 283 Y N 0.827 121.100 120.300 -0.047 0.000 2.224 283 Y HA -0.305 4.245 4.550 0.000 0.000 0.289 283 Y C 2.675 178.562 175.900 -0.022 0.000 1.146 283 Y CA 1.546 59.626 58.100 -0.033 0.000 1.182 283 Y CB -0.348 38.090 38.460 -0.037 0.000 0.983 283 Y HN 0.179 nan 8.280 nan 0.000 0.524 284 C N 0.141 119.476 119.300 0.058 0.000 2.446 284 C HA -0.117 4.343 4.460 0.000 0.000 0.277 284 C C 2.745 177.685 174.990 -0.084 0.000 1.275 284 C CA 1.356 60.381 59.018 0.011 0.000 1.727 284 C CB -1.162 26.617 27.740 0.064 0.000 2.010 284 C HN 0.575 nan 8.230 nan 0.000 0.486 285 R N 1.886 122.291 120.500 -0.158 0.000 2.083 285 R HA -0.111 4.229 4.340 0.000 0.000 0.237 285 R C 1.440 177.646 176.300 -0.157 0.000 1.137 285 R CA 2.063 58.026 56.100 -0.228 0.000 0.951 285 R CB -0.881 29.305 30.300 -0.191 0.000 0.851 285 R HN 0.421 nan 8.270 nan 0.000 0.434 286 D N -0.359 119.935 120.400 -0.177 0.000 2.310 286 D HA -0.059 4.581 4.640 0.000 0.000 0.212 286 D C 0.426 176.594 176.300 -0.220 0.000 0.965 286 D CA 0.907 54.797 54.000 -0.183 0.000 0.879 286 D CB 0.004 40.687 40.800 -0.196 0.000 0.921 286 D HN 0.360 nan 8.370 nan 0.000 0.510 287 N N -0.976 117.560 118.700 -0.273 0.000 2.160 287 N HA 0.125 4.865 4.740 0.000 0.000 0.226 287 N C 0.863 176.333 175.510 -0.067 0.000 1.256 287 N CA 0.413 53.320 53.050 -0.238 0.000 0.890 287 N CB 1.889 40.077 38.487 -0.498 0.000 1.116 287 N HN 0.079 nan 8.380 nan 0.000 0.517 288 G N 1.628 110.452 108.800 0.039 0.000 2.179 288 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 288 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 288 G C -0.033 174.926 174.900 0.097 0.000 1.010 288 G CA 0.060 45.252 45.100 0.153 0.000 0.736 288 G HN 0.269 nan 8.290 nan 0.000 0.513 289 L N 0.441 121.755 121.223 0.151 0.000 2.290 289 L HA 0.437 4.777 4.340 0.000 0.000 0.284 289 L C 1.268 178.222 176.870 0.139 0.000 1.078 289 L CA -0.820 54.082 54.840 0.104 0.000 0.815 289 L CB 0.886 43.016 42.059 0.118 0.000 1.162 289 L HN 0.089 nan 8.230 nan 0.000 0.435 290 L N 4.262 125.473 121.223 -0.021 0.000 2.461 290 L HA 0.155 4.495 4.340 0.000 0.000 0.272 290 L C -0.304 176.507 176.870 -0.098 0.000 1.197 290 L CA -0.129 54.675 54.840 -0.059 0.000 0.836 290 L CB 0.721 42.677 42.059 -0.171 0.000 1.105 290 L HN 0.400 nan 8.230 nan 0.000 0.477 291 L N 2.929 124.062 121.223 -0.150 0.000 2.415 291 L HA 0.344 4.684 4.340 0.000 0.000 0.268 291 L C -0.627 176.061 176.870 -0.303 0.000 0.984 291 L CA -0.254 54.489 54.840 -0.160 0.000 0.853 291 L CB 1.128 43.148 42.059 -0.065 0.000 1.215 291 L HN 0.481 nan 8.230 nan 0.000 0.419 292 H N 5.451 124.228 119.070 -0.489 0.000 2.562 292 H HA 0.587 5.143 4.556 0.000 0.000 0.314 292 H C -0.891 174.329 175.328 -0.182 0.000 1.079 292 H CA -0.496 55.224 56.048 -0.547 0.000 1.349 292 H CB 0.798 29.937 29.762 -1.038 0.000 1.432 292 H HN 0.517 nan 8.280 nan 0.000 0.479 293 I N 5.844 126.073 120.570 -0.567 0.000 2.339 293 I HA 0.111 4.281 4.170 0.000 0.000 0.290 293 I C 0.145 176.106 176.117 -0.260 0.000 0.994 293 I CA -0.422 60.707 61.300 -0.285 0.000 1.191 293 I CB 0.845 38.672 38.000 -0.287 0.000 1.343 293 I HN 0.735 nan 8.210 nan 0.000 0.458 294 H N 7.551 126.544 119.070 -0.129 0.000 2.502 294 H HA 0.305 4.862 4.556 0.000 0.000 0.327 294 H C 0.369 175.658 175.328 -0.065 0.000 1.099 294 H CA -0.361 55.571 56.048 -0.192 0.000 1.323 294 H CB 1.406 31.094 29.762 -0.123 0.000 1.450 294 H HN 0.582 nan 8.280 nan 0.000 0.502 295 R N 3.096 123.372 120.500 -0.374 0.000 2.586 295 R HA 0.410 4.750 4.340 0.000 0.000 0.306 295 R C 0.110 176.412 176.300 0.003 0.000 1.079 295 R CA -0.462 55.619 56.100 -0.031 0.000 1.083 295 R CB -0.014 30.245 30.300 -0.068 0.000 1.306 295 R HN 0.382 nan 8.270 nan 0.000 0.567 296 A N 1.595 124.520 122.820 0.176 0.000 2.598 296 A HA 0.005 4.325 4.320 0.000 0.000 0.239 296 A C 0.981 178.565 177.584 0.001 0.000 1.032 296 A CA 1.076 53.211 52.037 0.164 0.000 0.760 296 A CB -0.205 18.874 19.000 0.131 0.000 0.946 296 A HN 0.876 nan 8.150 nan 0.000 0.512 297 M N 0.271 119.858 119.600 -0.022 0.000 2.995 297 M HA -0.311 4.169 4.480 0.000 0.000 0.207 297 M C 1.092 177.330 176.300 -0.104 0.000 0.593 297 M CA 1.956 57.203 55.300 -0.088 0.000 0.791 297 M CB -2.021 30.512 32.600 -0.112 0.000 2.827 297 M HN 1.290 nan 8.290 nan 0.000 0.293 298 H N -0.554 118.447 119.070 -0.115 0.000 2.353 298 H HA 0.135 4.691 4.556 0.000 0.000 0.298 298 H C 1.725 177.019 175.328 -0.057 0.000 1.103 298 H CA 2.233 58.243 56.048 -0.065 0.000 1.293 298 H CB -0.604 29.154 29.762 -0.006 0.000 1.372 298 H HN 0.510 nan 8.280 nan 0.000 0.501 299 A N 1.129 123.388 122.820 -0.935 0.000 2.067 299 A HA -0.032 4.288 4.320 0.000 0.000 0.219 299 A C 2.559 179.985 177.584 -0.265 0.000 1.158 299 A CA 1.139 52.798 52.037 -0.629 0.000 0.661 299 A CB -0.790 17.837 19.000 -0.621 0.000 0.801 299 A HN 0.367 nan 8.150 nan 0.000 0.452 300 V N -0.256 119.538 119.914 -0.200 0.000 2.469 300 V HA -0.273 3.847 4.120 0.000 0.000 0.251 300 V C 2.217 178.275 176.094 -0.059 0.000 1.064 300 V CA 2.255 64.492 62.300 -0.104 0.000 1.066 300 V CB -0.523 31.249 31.823 -0.085 0.000 0.667 300 V HN 0.620 nan 8.190 nan 0.000 0.461 301 I N 0.280 120.814 120.570 -0.059 0.000 2.927 301 I HA -0.003 4.167 4.170 0.000 0.000 0.268 301 I C 1.687 177.805 176.117 0.001 0.000 1.153 301 I CA 1.029 62.319 61.300 -0.016 0.000 1.459 301 I CB -0.001 37.999 38.000 -0.001 0.000 1.149 301 I HN 0.458 nan 8.210 nan 0.000 0.443 302 D N -0.555 119.834 120.400 -0.019 0.000 2.433 302 D HA -0.026 4.614 4.640 0.000 0.000 0.211 302 D C 1.846 178.124 176.300 -0.037 0.000 1.114 302 D CA -0.030 53.965 54.000 -0.008 0.000 0.837 302 D CB 0.019 40.853 40.800 0.056 0.000 0.984 302 D HN -0.100 nan 8.370 nan 0.000 0.505 303 R N 0.298 120.769 120.500 -0.048 0.000 2.066 303 R HA 0.034 4.374 4.340 0.000 0.000 0.232 303 R C 0.449 176.763 176.300 0.023 0.000 1.131 303 R CA 1.221 57.300 56.100 -0.034 0.000 0.955 303 R CB -0.187 30.076 30.300 -0.061 0.000 0.851 303 R HN 0.073 nan 8.270 nan 0.000 0.432 304 Q N 0.415 120.244 119.800 0.048 0.000 2.261 304 Q HA 0.083 4.424 4.340 0.000 0.000 0.252 304 Q C 0.381 176.447 176.000 0.109 0.000 0.915 304 Q CA 0.036 55.886 55.803 0.078 0.000 0.915 304 Q CB 1.339 30.131 28.738 0.090 0.000 1.204 304 Q HN 0.234 nan 8.270 nan 0.000 0.421 305 R N 2.256 122.821 120.500 0.108 0.000 2.120 305 R HA -0.146 4.194 4.340 0.000 0.000 0.234 305 R C 1.331 177.703 176.300 0.120 0.000 1.123 305 R CA 1.702 57.875 56.100 0.122 0.000 0.975 305 R CB 0.284 30.646 30.300 0.103 0.000 0.866 305 R HN 0.662 nan 8.270 nan 0.000 0.446 306 N N -1.160 117.615 118.700 0.124 0.000 2.415 306 N HA -0.104 4.636 4.740 0.000 0.000 0.176 306 N C -0.287 175.342 175.510 0.198 0.000 1.042 306 N CA 0.731 53.861 53.050 0.133 0.000 0.902 306 N CB 0.100 38.655 38.487 0.114 0.000 0.986 306 N HN 0.249 nan 8.380 nan 0.000 0.447 307 H N -1.387 117.749 119.070 0.110 0.000 2.954 307 H HA 0.577 5.133 4.556 0.000 0.000 0.361 307 H C 0.128 175.556 175.328 0.167 0.000 1.122 307 H CA 0.414 56.557 56.048 0.158 0.000 1.217 307 H CB 1.525 31.367 29.762 0.134 0.000 1.776 307 H HN 0.336 nan 8.280 nan 0.000 0.533 308 G N 2.525 111.259 108.800 -0.109 0.000 2.250 308 G HA2 -0.024 3.936 3.960 0.000 0.000 0.196 308 G HA3 -0.024 3.936 3.960 0.000 0.000 0.196 308 G C -1.512 173.393 174.900 0.008 0.000 1.308 308 G CA -0.295 44.781 45.100 -0.039 0.000 1.207 308 G HN 0.649 nan 8.290 nan 0.000 0.505 309 I N 0.963 121.527 120.570 -0.009 0.000 2.499 309 I HA 0.335 4.505 4.170 0.000 0.000 0.288 309 I C 0.146 176.303 176.117 0.068 0.000 1.048 309 I CA -0.873 60.431 61.300 0.007 0.000 1.062 309 I CB 2.026 39.983 38.000 -0.071 0.000 1.238 309 I HN 0.677 nan 8.210 nan 0.000 0.426 310 H N 4.855 123.941 119.070 0.028 0.000 2.790 310 H HA -0.006 4.550 4.556 0.000 0.000 0.358 310 H C 0.525 175.915 175.328 0.102 0.000 1.103 310 H CA 0.665 56.765 56.048 0.086 0.000 1.426 310 H CB 1.012 30.820 29.762 0.076 0.000 1.424 310 H HN 0.651 nan 8.280 nan 0.000 0.599 311 F N 5.298 125.011 119.950 -0.394 0.000 2.192 311 F HA -0.249 4.278 4.527 0.000 0.000 0.301 311 F C 2.624 178.362 175.800 -0.103 0.000 1.079 311 F CA 1.917 59.769 58.000 -0.247 0.000 1.303 311 F CB -0.128 38.582 39.000 -0.484 0.000 1.024 311 F HN 0.689 nan 8.300 nan 0.000 0.494 312 R N -0.361 120.219 120.500 0.132 0.000 2.127 312 R HA -0.117 4.224 4.340 0.000 0.000 0.238 312 R C 1.758 178.026 176.300 -0.053 0.000 1.134 312 R CA 1.903 58.024 56.100 0.036 0.000 0.975 312 R CB -1.340 29.161 30.300 0.335 0.000 0.865 312 R HN 0.308 nan 8.270 nan 0.000 0.447 313 V N 1.810 121.729 119.914 0.008 0.000 2.488 313 V HA -0.123 3.997 4.120 0.000 0.000 0.246 313 V C 2.419 178.555 176.094 0.071 0.000 1.046 313 V CA 1.297 63.617 62.300 0.033 0.000 1.053 313 V CB -0.329 31.501 31.823 0.012 0.000 0.679 313 V HN 0.270 nan 8.190 nan 0.000 0.458 314 L N 0.228 121.448 121.223 -0.005 0.000 2.191 314 L HA -0.117 4.223 4.340 0.000 0.000 0.212 314 L C 2.629 179.409 176.870 -0.149 0.000 1.103 314 L CA 1.367 56.259 54.840 0.086 0.000 0.769 314 L CB -0.760 41.362 42.059 0.105 0.000 0.908 314 L HN 0.365 nan 8.230 nan 0.000 0.438 315 A N 0.106 122.571 122.820 -0.592 0.000 1.898 315 A HA -0.127 4.193 4.320 0.000 0.000 0.214 315 A C 2.353 179.821 177.584 -0.193 0.000 1.183 315 A CA 1.033 52.741 52.037 -0.548 0.000 0.622 315 A CB -0.191 18.370 19.000 -0.732 0.000 0.824 315 A HN 0.239 nan 8.150 nan 0.000 0.444 316 K N -0.079 120.300 120.400 -0.035 0.000 2.057 316 K HA -0.096 4.224 4.320 0.000 0.000 0.207 316 K C 2.303 178.947 176.600 0.072 0.000 1.049 316 K CA 1.142 57.539 56.287 0.183 0.000 0.931 316 K CB -0.332 32.310 32.500 0.236 0.000 0.714 316 K HN 0.430 nan 8.250 nan 0.000 0.440 317 A N 2.013 124.847 122.820 0.023 0.000 1.902 317 A HA -0.163 4.157 4.320 0.000 0.000 0.217 317 A C 2.070 179.601 177.584 -0.088 0.000 1.181 317 A CA 1.093 53.062 52.037 -0.112 0.000 0.623 317 A CB -0.592 18.308 19.000 -0.168 0.000 0.818 317 A HN 0.248 nan 8.150 nan 0.000 0.443 318 L N -0.324 120.883 121.223 -0.028 0.000 2.046 318 L HA -0.155 4.185 4.340 0.000 0.000 0.208 318 L C 2.489 179.217 176.870 -0.238 0.000 1.077 318 L CA 2.435 57.140 54.840 -0.226 0.000 0.747 318 L CB -0.892 40.762 42.059 -0.675 0.000 0.896 318 L HN 0.552 nan 8.230 nan 0.000 0.432 319 R N -0.481 119.866 120.500 -0.256 0.000 2.091 319 R HA -0.209 4.131 4.340 0.000 0.000 0.238 319 R C 2.355 178.490 176.300 -0.275 0.000 1.136 319 R CA 2.097 57.997 56.100 -0.334 0.000 0.959 319 R CB -0.165 29.792 30.300 -0.572 0.000 0.856 319 R HN 0.366 nan 8.270 nan 0.000 0.437 320 M N -0.863 118.585 119.600 -0.253 0.000 2.099 320 M HA -0.134 4.346 4.480 0.000 0.000 0.262 320 M C 2.532 178.717 176.300 -0.192 0.000 1.067 320 M CA 1.854 56.922 55.300 -0.388 0.000 1.124 320 M CB -0.276 31.831 32.600 -0.822 0.000 1.353 320 M HN 0.170 nan 8.290 nan 0.000 0.410 321 S N -0.331 115.299 115.700 -0.118 0.000 2.368 321 S HA 0.062 4.532 4.470 0.000 0.000 0.225 321 S C 0.847 175.462 174.600 0.026 0.000 1.030 321 S CA 1.302 59.529 58.200 0.045 0.000 0.999 321 S CB -0.345 62.964 63.200 0.181 0.000 0.844 321 S HN 0.665 nan 8.310 nan 0.000 0.459 322 G N -1.543 107.224 108.800 -0.054 0.000 3.088 322 G HA2 0.422 4.383 3.960 0.000 0.000 0.620 322 G HA3 0.422 4.383 3.960 0.000 0.000 0.620 322 G C -0.367 174.464 174.900 -0.114 0.000 1.375 322 G CA -0.434 44.618 45.100 -0.081 0.000 1.016 322 G HN 0.989 nan 8.290 nan 0.000 0.590 323 G N 0.700 109.411 108.800 -0.148 0.000 2.752 323 G HA2 0.587 4.547 3.960 0.000 0.000 0.298 323 G HA3 0.587 4.547 3.960 0.000 0.000 0.298 323 G C -0.051 174.768 174.900 -0.136 0.000 1.434 323 G CA 0.112 45.117 45.100 -0.158 0.000 1.004 323 G HN 0.325 nan 8.290 nan 0.000 0.560 324 D N -0.034 120.294 120.400 -0.120 0.000 2.162 324 D HA 0.043 4.683 4.640 0.000 0.000 0.203 324 D C 0.498 176.835 176.300 0.061 0.000 0.967 324 D CA 1.213 55.180 54.000 -0.055 0.000 0.840 324 D CB 0.227 40.980 40.800 -0.079 0.000 0.972 324 D HN 0.596 nan 8.370 nan 0.000 0.482 325 H N -1.028 117.918 119.070 -0.206 0.000 2.731 325 H HA 0.565 5.121 4.556 0.000 0.000 0.368 325 H C -1.018 174.120 175.328 -0.317 0.000 1.168 325 H CA -1.115 54.785 56.048 -0.246 0.000 1.181 325 H CB 2.618 32.209 29.762 -0.286 0.000 1.743 325 H HN -0.124 nan 8.280 nan 0.000 0.547 326 L N 1.573 122.725 121.223 -0.118 0.000 2.493 326 L HA 0.208 4.548 4.340 0.000 0.000 0.265 326 L C -0.853 175.995 176.870 -0.036 0.000 0.954 326 L CA -0.380 54.387 54.840 -0.121 0.000 0.844 326 L CB 1.552 43.547 42.059 -0.106 0.000 1.302 326 L HN 0.715 nan 8.230 nan 0.000 0.405 327 H N 2.582 121.531 119.070 -0.201 0.000 3.001 327 H HA 0.163 4.719 4.556 0.000 0.000 0.334 327 H C 0.258 175.503 175.328 -0.139 0.000 1.034 327 H CA 0.874 56.807 56.048 -0.192 0.000 1.420 327 H CB 0.942 30.521 29.762 -0.305 0.000 1.405 327 H HN 0.764 nan 8.280 nan 0.000 0.593 328 S N 1.591 117.293 115.700 0.005 0.000 2.666 328 S HA 0.301 4.771 4.470 0.000 0.000 0.239 328 S C 0.963 175.692 174.600 0.214 0.000 1.031 328 S CA 0.011 58.352 58.200 0.235 0.000 1.015 328 S CB 1.080 64.509 63.200 0.381 0.000 0.981 328 S HN 1.099 nan 8.310 nan 0.000 0.547 329 G N 1.486 110.287 108.800 0.001 0.000 2.795 329 G HA2 -0.129 3.831 3.960 0.000 0.000 0.664 329 G HA3 -0.129 3.831 3.960 0.000 0.000 0.664 329 G C 0.307 175.256 174.900 0.083 0.000 1.381 329 G CA 0.162 45.279 45.100 0.028 0.000 0.853 329 G HN 1.019 nan 8.290 nan 0.000 0.545 330 T N -3.220 111.360 114.554 0.044 0.000 2.975 330 T HA 0.450 4.800 4.350 0.000 0.000 0.257 330 T C 1.837 176.606 174.700 0.115 0.000 1.003 330 T CA 1.310 63.448 62.100 0.063 0.000 0.932 330 T CB 0.431 69.221 68.868 -0.129 0.000 1.087 330 T HN 2.286 nan 8.240 nan 0.000 0.512 331 V N 0.818 120.773 119.914 0.069 0.000 0.481 331 V HA -0.340 3.781 4.120 0.000 0.000 0.092 331 V C 2.089 178.193 176.094 0.016 0.000 2.400 331 V CA 2.058 64.379 62.300 0.035 0.000 3.646 331 V CB -1.971 29.856 31.823 0.006 0.000 0.927 331 V HN 0.715 nan 8.190 nan 0.000 0.973 332 V N -1.250 118.646 119.914 -0.030 0.000 3.650 332 V HA 0.664 4.784 4.120 0.000 0.000 0.271 332 V C 1.301 177.294 176.094 -0.168 0.000 1.281 332 V CA 1.347 63.612 62.300 -0.058 0.000 1.120 332 V CB -0.035 31.758 31.823 -0.049 0.000 0.856 332 V HN 0.913 nan 8.190 nan 0.000 0.443 333 G N 1.414 110.060 108.800 -0.256 0.000 2.531 333 G HA2 0.265 4.225 3.960 0.000 0.000 0.253 333 G HA3 0.265 4.225 3.960 0.000 0.000 0.253 333 G C 0.751 175.341 174.900 -0.517 0.000 1.439 333 G CA 0.072 44.927 45.100 -0.408 0.000 1.056 333 G HN 0.503 nan 8.290 nan 0.000 0.555 334 K N -1.230 118.652 120.400 -0.863 0.000 2.365 334 K HA 0.175 4.495 4.320 0.000 0.000 0.197 334 K C 0.164 176.565 176.600 -0.332 0.000 1.042 334 K CA 0.301 56.053 56.287 -0.890 0.000 0.987 334 K CB -0.201 31.750 32.500 -0.914 0.000 0.779 334 K HN 0.172 nan 8.250 nan 0.000 0.484 335 L N 1.733 122.814 121.223 -0.237 0.000 2.334 335 L HA 0.316 4.656 4.340 0.000 0.000 0.272 335 L C -0.060 176.771 176.870 -0.066 0.000 1.020 335 L CA -0.938 53.823 54.840 -0.130 0.000 0.812 335 L CB 1.709 43.708 42.059 -0.100 0.000 1.264 335 L HN 0.077 nan 8.230 nan 0.000 0.439 336 E N 0.589 120.767 120.200 -0.037 0.000 2.392 336 E HA 0.474 4.824 4.350 0.000 0.000 0.264 336 E C -0.341 176.286 176.600 0.046 0.000 1.024 336 E CA -0.014 56.394 56.400 0.013 0.000 0.903 336 E CB 0.732 30.439 29.700 0.011 0.000 0.963 336 E HN 0.751 nan 8.360 nan 0.000 0.432 337 G N 4.285 113.130 108.800 0.075 0.000 2.287 337 G HA2 -0.026 3.934 3.960 0.000 0.000 0.303 337 G HA3 -0.026 3.934 3.960 0.000 0.000 0.303 337 G C -0.971 173.983 174.900 0.091 0.000 2.212 337 G CA -0.713 44.457 45.100 0.118 0.000 0.928 337 G HN 0.478 nan 8.290 nan 0.000 0.440 338 E N 2.034 122.296 120.200 0.104 0.000 2.413 338 E HA 0.091 4.441 4.350 0.000 0.000 0.263 338 E C 1.461 178.070 176.600 0.014 0.000 1.015 338 E CA -0.461 55.980 56.400 0.068 0.000 0.916 338 E CB 0.981 30.732 29.700 0.086 0.000 0.947 338 E HN 0.583 nan 8.360 nan 0.000 0.440 339 R N 3.180 123.670 120.500 -0.017 0.000 2.094 339 R HA -0.186 4.154 4.340 0.000 0.000 0.239 339 R C 1.497 177.732 176.300 -0.109 0.000 1.137 339 R CA 1.726 57.780 56.100 -0.077 0.000 0.943 339 R CB 0.054 30.318 30.300 -0.059 0.000 0.850 339 R HN 0.502 nan 8.270 nan 0.000 0.433 340 E N 0.106 120.268 120.200 -0.063 0.000 2.072 340 E HA -0.115 4.235 4.350 0.000 0.000 0.191 340 E C 2.158 178.713 176.600 -0.075 0.000 0.985 340 E CA 1.005 57.364 56.400 -0.068 0.000 0.801 340 E CB -0.341 29.338 29.700 -0.036 0.000 0.750 340 E HN 0.205 nan 8.360 nan 0.000 0.452 341 V N 1.502 121.405 119.914 -0.018 0.000 2.282 341 V HA -0.278 3.842 4.120 0.000 0.000 0.249 341 V C 2.351 178.330 176.094 -0.192 0.000 1.057 341 V CA 2.290 64.621 62.300 0.052 0.000 1.032 341 V CB -0.843 31.123 31.823 0.238 0.000 0.645 341 V HN 0.297 nan 8.190 nan 0.000 0.447 342 T N 0.072 114.403 114.554 -0.371 0.000 2.770 342 T HA -0.063 4.287 4.350 0.000 0.000 0.263 342 T C 1.892 176.122 174.700 -0.784 0.000 1.039 342 T CA 1.338 62.890 62.100 -0.914 0.000 1.142 342 T CB -0.277 68.339 68.868 -0.420 0.000 0.868 342 T HN 0.290 nan 8.240 nan 0.000 0.435 343 L N 0.791 121.762 121.223 -0.420 0.000 2.079 343 L HA -0.076 4.264 4.340 0.000 0.000 0.210 343 L C 2.937 179.688 176.870 -0.199 0.000 1.081 343 L CA 1.370 56.036 54.840 -0.290 0.000 0.752 343 L CB -1.027 40.910 42.059 -0.203 0.000 0.896 343 L HN 0.366 nan 8.230 nan 0.000 0.433 344 G N 0.964 109.660 108.800 -0.174 0.000 2.453 344 G HA2 -0.322 3.638 3.960 0.000 0.000 0.215 344 G HA3 -0.322 3.638 3.960 0.000 0.000 0.215 344 G C 1.287 176.223 174.900 0.060 0.000 1.201 344 G CA 1.023 46.099 45.100 -0.039 0.000 0.784 344 G HN 0.483 nan 8.290 nan 0.000 0.545 345 F N 0.773 120.807 119.950 0.140 0.000 2.558 345 F HA 0.239 4.766 4.527 0.000 0.000 0.298 345 F C 2.152 178.042 175.800 0.149 0.000 1.119 345 F CA -0.024 58.076 58.000 0.166 0.000 1.451 345 F CB -0.878 38.265 39.000 0.238 0.000 1.091 345 F HN -0.000 nan 8.300 nan 0.000 0.563 346 V N 1.386 121.370 119.914 0.118 0.000 2.295 346 V HA -0.264 3.856 4.120 0.000 0.000 0.246 346 V C 2.182 178.353 176.094 0.129 0.000 1.049 346 V CA 2.345 64.743 62.300 0.162 0.000 1.024 346 V CB -0.701 31.155 31.823 0.055 0.000 0.648 346 V HN 0.226 nan 8.190 nan 0.000 0.447 347 D N 0.147 120.598 120.400 0.086 0.000 2.123 347 D HA -0.141 4.499 4.640 0.000 0.000 0.196 347 D C 2.085 178.476 176.300 0.152 0.000 0.992 347 D CA 1.253 55.311 54.000 0.097 0.000 0.833 347 D CB -0.317 40.528 40.800 0.075 0.000 0.954 347 D HN 0.338 nan 8.370 nan 0.000 0.455 348 L N -0.238 121.111 121.223 0.211 0.000 2.191 348 L HA -0.099 4.241 4.340 0.000 0.000 0.212 348 L C 2.409 179.394 176.870 0.192 0.000 1.103 348 L CA 0.676 55.706 54.840 0.318 0.000 0.769 348 L CB -0.241 42.022 42.059 0.340 0.000 0.908 348 L HN 0.050 nan 8.230 nan 0.000 0.438 349 M N -1.440 118.219 119.600 0.099 0.000 2.287 349 M HA -0.073 4.407 4.480 0.000 0.000 0.266 349 M C 2.215 178.423 176.300 -0.154 0.000 1.079 349 M CA 1.466 56.731 55.300 -0.058 0.000 1.146 349 M CB -0.001 32.631 32.600 0.053 0.000 1.374 349 M HN 0.100 nan 8.290 nan 0.000 0.435 350 R N -0.546 119.924 120.500 -0.050 0.000 2.195 350 R HA 0.111 4.451 4.340 0.000 0.000 0.197 350 R C -0.083 176.194 176.300 -0.039 0.000 0.990 350 R CA 0.295 56.369 56.100 -0.043 0.000 1.048 350 R CB 0.323 30.637 30.300 0.024 0.000 0.997 350 R HN 0.243 nan 8.270 nan 0.000 0.502 351 D N 0.028 120.438 120.400 0.016 0.000 2.388 351 D HA 0.019 4.659 4.640 0.000 0.000 0.254 351 D C 0.267 176.658 176.300 0.151 0.000 1.111 351 D CA -0.116 53.938 54.000 0.091 0.000 0.993 351 D CB 1.253 42.136 40.800 0.139 0.000 1.118 351 D HN -0.124 nan 8.370 nan 0.000 0.502 352 D N -1.251 119.272 120.400 0.205 0.000 2.240 352 D HA -0.070 4.570 4.640 0.000 0.000 0.206 352 D C -0.665 175.886 176.300 0.418 0.000 0.963 352 D CA 0.534 54.707 54.000 0.289 0.000 0.863 352 D CB 0.297 41.221 40.800 0.206 0.000 0.973 352 D HN 0.298 nan 8.370 nan 0.000 0.501 353 Y N -0.025 120.393 120.300 0.196 0.000 2.332 353 Y HA 0.448 4.998 4.550 0.000 0.000 0.325 353 Y C -1.696 174.278 175.900 0.124 0.000 1.054 353 Y CA -0.963 57.220 58.100 0.137 0.000 1.119 353 Y CB 1.639 40.150 38.460 0.085 0.000 1.168 353 Y HN -0.316 nan 8.280 nan 0.000 0.439 354 V N 6.027 125.834 119.914 -0.180 0.000 2.409 354 V HA 0.314 4.434 4.120 0.000 0.000 0.290 354 V C -0.401 175.578 176.094 -0.190 0.000 1.017 354 V CA -1.023 61.237 62.300 -0.067 0.000 0.841 354 V CB 1.350 33.202 31.823 0.048 0.000 1.003 354 V HN 0.680 nan 8.190 nan 0.000 0.426 355 E N 2.929 123.086 120.200 -0.071 0.000 2.398 355 E HA 0.105 4.455 4.350 0.000 0.000 0.263 355 E C 0.155 176.740 176.600 -0.026 0.000 1.046 355 E CA -0.392 55.983 56.400 -0.042 0.000 0.908 355 E CB 1.130 30.864 29.700 0.058 0.000 0.963 355 E HN 0.570 nan 8.360 nan 0.000 0.431 356 K N 2.115 122.503 120.400 -0.020 0.000 2.530 356 K HA -0.158 4.162 4.320 0.000 0.000 0.280 356 K C -0.574 176.006 176.600 -0.035 0.000 1.004 356 K CA 0.751 57.027 56.287 -0.019 0.000 1.071 356 K CB 0.291 32.783 32.500 -0.013 0.000 0.876 356 K HN 0.343 nan 8.250 nan 0.000 0.487 357 D N 3.898 124.262 120.400 -0.060 0.000 2.362 357 D HA 0.141 4.781 4.640 0.000 0.000 0.232 357 D C 0.287 176.516 176.300 -0.118 0.000 1.329 357 D CA -0.476 53.483 54.000 -0.069 0.000 0.944 357 D CB 0.550 41.328 40.800 -0.036 0.000 1.471 357 D HN 0.497 nan 8.370 nan 0.000 0.533 358 R N 0.712 121.108 120.500 -0.174 0.000 2.152 358 R HA -0.075 4.265 4.340 0.000 0.000 0.232 358 R C 1.791 177.983 176.300 -0.179 0.000 1.117 358 R CA 1.251 57.191 56.100 -0.267 0.000 0.981 358 R CB -0.554 29.564 30.300 -0.303 0.000 0.870 358 R HN 0.499 nan 8.270 nan 0.000 0.451 359 S N -0.101 115.532 115.700 -0.112 0.000 2.515 359 S HA -0.029 4.441 4.470 0.000 0.000 0.231 359 S C 1.538 176.102 174.600 -0.059 0.000 0.987 359 S CA 0.579 58.734 58.200 -0.075 0.000 0.936 359 S CB 0.033 63.200 63.200 -0.055 0.000 0.766 359 S HN 0.232 nan 8.310 nan 0.000 0.528 360 R N -0.037 120.425 120.500 -0.062 0.000 2.543 360 R HA 0.347 4.687 4.340 0.000 0.000 0.323 360 R C 1.187 177.473 176.300 -0.024 0.000 1.002 360 R CA 0.366 56.441 56.100 -0.041 0.000 1.106 360 R CB 0.473 30.751 30.300 -0.037 0.000 1.280 360 R HN 0.490 nan 8.270 nan 0.000 0.549 361 G N 1.428 110.194 108.800 -0.057 0.000 2.148 361 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 361 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 361 G C 0.106 175.046 174.900 0.068 0.000 0.981 361 G CA -0.118 44.971 45.100 -0.018 0.000 0.670 361 G HN 0.263 nan 8.290 nan 0.000 0.528 362 I N 0.785 121.351 120.570 -0.007 0.000 2.291 362 I HA 0.339 4.509 4.170 0.000 0.000 0.292 362 I C 1.234 177.335 176.117 -0.027 0.000 1.064 362 I CA -0.890 60.441 61.300 0.053 0.000 1.269 362 I CB 0.491 38.511 38.000 0.034 0.000 1.418 362 I HN 0.058 nan 8.210 nan 0.000 0.485 363 Y N 5.252 125.446 120.300 -0.177 0.000 2.490 363 Y HA 0.189 4.740 4.550 0.000 0.000 0.285 363 Y C 0.249 175.815 175.900 -0.557 0.000 1.117 363 Y CA 0.424 58.286 58.100 -0.398 0.000 1.262 363 Y CB 0.059 38.153 38.460 -0.611 0.000 1.043 363 Y HN 0.299 nan 8.280 nan 0.000 0.553 364 F N -1.625 118.426 119.950 0.167 0.000 2.576 364 F HA 0.376 4.903 4.527 0.000 0.000 0.313 364 F C 0.304 176.086 175.800 -0.031 0.000 1.078 364 F CA -1.728 56.313 58.000 0.068 0.000 0.921 364 F CB 0.964 39.997 39.000 0.055 0.000 1.232 364 F HN -0.499 nan 8.300 nan 0.000 0.459 365 T N 1.966 116.593 114.554 0.122 0.000 2.867 365 T HA 0.142 4.492 4.350 0.000 0.000 0.297 365 T C -0.335 174.260 174.700 -0.174 0.000 0.989 365 T CA 0.215 62.267 62.100 -0.080 0.000 1.159 365 T CB 0.270 69.080 68.868 -0.097 0.000 0.928 365 T HN 0.433 nan 8.240 nan 0.000 0.538 366 Q N 3.025 122.637 119.800 -0.314 0.000 2.341 366 Q HA 0.309 4.649 4.340 0.000 0.000 0.268 366 Q C -1.323 174.357 176.000 -0.533 0.000 1.013 366 Q CA -0.664 54.891 55.803 -0.415 0.000 0.798 366 Q CB 1.160 29.669 28.738 -0.382 0.000 1.253 366 Q HN 0.468 nan 8.270 nan 0.000 0.457 367 D N 4.048 124.184 120.400 -0.440 0.000 2.392 367 D HA 0.241 4.882 4.640 0.000 0.000 0.228 367 D C -1.038 175.155 176.300 -0.179 0.000 1.074 367 D CA -0.217 53.686 54.000 -0.162 0.000 0.838 367 D CB 0.371 41.209 40.800 0.063 0.000 1.067 367 D HN 0.470 nan 8.370 nan 0.000 0.511 371 M N 3.960 123.631 119.600 0.119 0.000 2.260 371 M HA 0.160 4.640 4.480 0.000 0.000 0.348 371 M C -2.619 173.654 176.300 -0.046 0.000 1.342 371 M CA -0.628 54.703 55.300 0.050 0.000 1.040 371 M CB 0.221 32.883 32.600 0.103 0.000 1.810 371 M HN -0.145 nan 8.290 nan 0.000 0.453 372 P HA 0.095 nan 4.420 nan 0.000 0.267 372 P C -0.460 176.738 177.300 -0.169 0.000 1.200 372 P CA -0.035 63.016 63.100 -0.082 0.000 0.772 372 P CB 0.341 32.005 31.700 -0.060 0.000 0.855 373 G N 1.094 109.813 108.800 -0.134 0.000 2.476 373 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 373 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 373 G C -0.737 174.083 174.900 -0.132 0.000 1.195 373 G CA -0.391 44.605 45.100 -0.173 0.000 0.843 373 G HN 0.355 nan 8.290 nan 0.000 0.545 374 V N 2.992 122.811 119.914 -0.159 0.000 2.407 374 V HA 0.241 4.361 4.120 0.000 0.000 0.278 374 V C 0.485 176.548 176.094 -0.052 0.000 1.037 374 V CA -0.693 61.541 62.300 -0.110 0.000 0.900 374 V CB 1.386 33.111 31.823 -0.162 0.000 0.983 374 V HN 0.818 nan 8.190 nan 0.000 0.459 375 M N 10.013 129.602 119.600 -0.018 0.000 2.307 375 M HA 0.261 4.741 4.480 0.000 0.000 0.346 375 M C -2.260 173.982 176.300 -0.097 0.000 1.552 375 M CA -1.109 54.160 55.300 -0.052 0.000 1.116 375 M CB 0.506 33.052 32.600 -0.090 0.000 1.889 375 M HN 0.354 nan 8.290 nan 0.000 0.460 376 P HA 0.114 nan 4.420 nan 0.000 0.275 376 P C -1.264 175.886 177.300 -0.250 0.000 1.227 376 P CA -0.221 62.840 63.100 -0.066 0.000 0.781 376 P CB 0.652 32.405 31.700 0.088 0.000 0.906 377 V N 2.942 122.676 119.914 -0.300 0.000 2.378 377 V HA 0.499 4.619 4.120 0.000 0.000 0.288 377 V C 0.413 176.192 176.094 -0.525 0.000 1.016 377 V CA -0.819 61.215 62.300 -0.443 0.000 0.840 377 V CB 1.258 32.795 31.823 -0.476 0.000 0.994 377 V HN 0.681 nan 8.190 nan 0.000 0.431 378 A N 3.902 126.356 122.820 -0.610 0.000 2.252 378 A HA 0.811 5.132 4.320 0.000 0.000 0.309 378 A C 0.064 177.371 177.584 -0.462 0.000 1.285 378 A CA -0.209 51.477 52.037 -0.585 0.000 0.900 378 A CB 0.904 19.401 19.000 -0.837 0.000 1.157 378 A HN 0.874 nan 8.150 nan 0.000 0.536 379 S N 1.849 117.344 115.700 -0.342 0.000 2.533 379 S HA 0.756 5.226 4.470 0.000 0.000 0.271 379 S C -0.522 173.962 174.600 -0.193 0.000 1.143 379 S CA 0.390 58.420 58.200 -0.283 0.000 0.891 379 S CB 1.313 64.407 63.200 -0.178 0.000 1.105 379 S HN 2.574 nan 8.310 nan 0.000 0.468 380 G N 1.704 110.371 108.800 -0.222 0.000 3.152 380 G HA2 0.451 4.411 3.960 0.000 0.000 0.666 380 G HA3 0.451 4.411 3.960 0.000 0.000 0.666 380 G C 0.827 175.548 174.900 -0.298 0.000 1.205 380 G CA 0.285 45.269 45.100 -0.194 0.000 1.178 380 G HN 2.169 nan 8.290 nan 0.000 0.510 381 G N 0.288 108.932 108.800 -0.260 0.000 2.198 381 G HA2 -0.017 3.943 3.960 0.000 0.000 0.260 381 G HA3 -0.017 3.943 3.960 0.000 0.000 0.260 381 G C 0.578 175.381 174.900 -0.162 0.000 1.025 381 G CA 1.059 45.978 45.100 -0.302 0.000 0.769 381 G HN 2.253 nan 8.290 nan 0.000 0.507 382 I N -2.152 118.322 120.570 -0.160 0.000 2.607 382 I HA 0.956 5.126 4.170 0.000 0.000 0.305 382 I C 0.226 176.522 176.117 0.298 0.000 0.995 382 I CA -1.417 59.864 61.300 -0.032 0.000 1.148 382 I CB 1.682 39.502 38.000 -0.301 0.000 1.323 382 I HN 0.328 nan 8.210 nan 0.000 0.461 383 H N 1.468 120.917 119.070 0.631 0.000 2.959 383 H HA 0.470 5.026 4.556 0.000 0.000 0.296 383 H C 0.692 176.173 175.328 0.255 0.000 1.421 383 H CA -0.431 55.779 56.048 0.270 0.000 1.206 383 H CB 0.507 30.135 29.762 -0.223 0.000 1.891 383 H HN 0.364 nan 8.280 nan 0.000 0.573 384 V N -2.724 117.349 119.914 0.265 0.000 2.370 384 V HA -0.271 3.849 4.120 0.000 0.000 0.252 384 V C 1.388 177.488 176.094 0.009 0.000 1.068 384 V CA 1.938 64.241 62.300 0.006 0.000 1.061 384 V CB -1.291 30.443 31.823 -0.149 0.000 0.656 384 V HN 0.786 nan 8.190 nan 0.000 0.455 385 W N -0.193 121.257 121.300 0.249 0.000 2.421 385 W HA 0.007 4.667 4.660 0.000 0.000 0.270 385 W C 2.643 179.138 176.519 -0.039 0.000 1.233 385 W CA 1.233 58.625 57.345 0.079 0.000 1.226 385 W CB -0.526 29.005 29.460 0.118 0.000 1.121 385 W HN 0.364 nan 8.180 nan 0.000 0.579 386 H N -0.845 118.350 119.070 0.209 0.000 2.529 386 H HA -0.021 4.535 4.556 0.000 0.000 0.277 386 H C 1.914 177.340 175.328 0.163 0.000 0.999 386 H CA 1.152 57.278 56.048 0.131 0.000 1.256 386 H CB -0.474 29.308 29.762 0.033 0.000 1.402 386 H HN 0.173 nan 8.280 nan 0.000 0.566 387 M N 1.534 121.292 119.600 0.263 0.000 2.073 387 M HA -0.100 4.380 4.480 0.000 0.000 0.258 387 M C -0.947 175.452 176.300 0.165 0.000 1.070 387 M CA 1.740 57.164 55.300 0.207 0.000 1.103 387 M CB -0.952 31.703 32.600 0.091 0.000 1.321 387 M HN 0.070 nan 8.290 nan 0.000 0.405 388 P HA -0.089 nan 4.420 nan 0.000 0.215 388 P C 1.168 178.544 177.300 0.126 0.000 1.157 388 P CA 2.310 65.480 63.100 0.116 0.000 0.868 388 P CB -0.412 31.356 31.700 0.113 0.000 0.788 389 A N -0.661 122.251 122.820 0.153 0.000 1.902 389 A HA -0.166 4.154 4.320 0.000 0.000 0.217 389 A C 2.263 179.932 177.584 0.141 0.000 1.181 389 A CA 1.481 53.598 52.037 0.133 0.000 0.623 389 A CB -1.693 17.399 19.000 0.155 0.000 0.818 389 A HN 0.108 nan 8.150 nan 0.000 0.443 390 L N -0.664 120.680 121.223 0.202 0.000 2.017 390 L HA -0.163 4.177 4.340 0.000 0.000 0.208 390 L C 2.526 179.570 176.870 0.290 0.000 1.073 390 L CA 1.173 56.187 54.840 0.290 0.000 0.745 390 L CB -0.608 41.600 42.059 0.248 0.000 0.894 390 L HN 0.242 nan 8.230 nan 0.000 0.432 391 V N -0.417 119.611 119.914 0.190 0.000 2.343 391 V HA -0.251 3.869 4.120 0.000 0.000 0.247 391 V C 2.584 178.743 176.094 0.108 0.000 1.051 391 V CA 1.742 64.131 62.300 0.148 0.000 1.036 391 V CB -0.516 31.370 31.823 0.105 0.000 0.654 391 V HN 0.482 nan 8.190 nan 0.000 0.451 392 E N 0.291 120.539 120.200 0.079 0.000 2.077 392 E HA -0.200 4.150 4.350 0.000 0.000 0.193 392 E C 2.157 178.742 176.600 -0.026 0.000 0.989 392 E CA 1.641 58.060 56.400 0.031 0.000 0.800 392 E CB -0.109 29.607 29.700 0.028 0.000 0.746 392 E HN 0.611 nan 8.360 nan 0.000 0.452 393 I N -0.373 120.152 120.570 -0.075 0.000 2.163 393 I HA -0.239 3.931 4.170 0.000 0.000 0.240 393 I C 2.069 177.946 176.117 -0.401 0.000 1.081 393 I CA 1.099 62.211 61.300 -0.314 0.000 1.353 393 I CB -0.229 37.451 38.000 -0.534 0.000 1.054 393 I HN 0.025 nan 8.210 nan 0.000 0.407 394 F N 0.403 120.349 119.950 -0.007 0.000 2.530 394 F HA 0.306 4.833 4.527 0.000 0.000 0.292 394 F C 1.671 177.472 175.800 0.002 0.000 1.109 394 F CA 0.612 58.606 58.000 -0.009 0.000 1.450 394 F CB -0.770 38.221 39.000 -0.014 0.000 1.114 394 F HN 0.161 nan 8.300 nan 0.000 0.560 395 G N 0.738 109.629 108.800 0.151 0.000 2.645 395 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 395 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 395 G C 0.216 175.186 174.900 0.117 0.000 1.331 395 G CA 0.122 45.285 45.100 0.106 0.000 0.890 395 G HN 0.165 nan 8.290 nan 0.000 0.572 396 D N 0.499 120.951 120.400 0.086 0.000 2.224 396 D HA 0.062 4.702 4.640 0.000 0.000 0.205 396 D C 0.887 177.228 176.300 0.069 0.000 0.965 396 D CA 1.122 55.167 54.000 0.075 0.000 0.852 396 D CB -0.097 40.744 40.800 0.068 0.000 0.947 396 D HN 0.371 nan 8.370 nan 0.000 0.494 397 D N 0.921 121.366 120.400 0.075 0.000 2.608 397 D HA 0.442 5.083 4.640 0.000 0.000 0.224 397 D C -0.271 176.054 176.300 0.041 0.000 1.123 397 D CA 0.137 54.171 54.000 0.057 0.000 1.030 397 D CB 0.132 40.969 40.800 0.060 0.000 1.093 397 D HN 0.022 nan 8.370 nan 0.000 0.497 398 A N 0.194 123.013 122.820 -0.001 0.000 2.612 398 A HA 0.533 4.853 4.320 0.000 0.000 0.293 398 A C -1.157 176.353 177.584 -0.124 0.000 1.075 398 A CA -0.757 51.222 52.037 -0.096 0.000 0.680 398 A CB 1.577 20.498 19.000 -0.130 0.000 1.279 398 A HN 0.385 nan 8.150 nan 0.000 0.411 399 C N 1.767 120.938 119.300 -0.215 0.000 2.351 399 C HA 0.781 5.242 4.460 0.000 0.000 0.326 399 C C -0.793 174.077 174.990 -0.201 0.000 1.272 399 C CA -0.578 58.358 59.018 -0.137 0.000 1.650 399 C CB -0.944 26.715 27.740 -0.137 0.000 2.257 399 C HN 0.651 nan 8.230 nan 0.000 0.505 400 L N 6.528 127.691 121.223 -0.100 0.000 2.287 400 L HA 0.520 4.860 4.340 0.000 0.000 0.287 400 L C -0.169 176.603 176.870 -0.163 0.000 1.022 400 L CA -0.148 54.583 54.840 -0.181 0.000 0.814 400 L CB 1.136 43.195 42.059 -0.000 0.000 1.217 400 L HN 0.637 nan 8.230 nan 0.000 0.420 401 Q N 3.553 123.099 119.800 -0.423 0.000 2.316 401 Q HA 0.551 4.891 4.340 0.000 0.000 0.264 401 Q C -1.499 174.165 176.000 -0.560 0.000 0.987 401 Q CA -0.459 55.175 55.803 -0.282 0.000 0.852 401 Q CB 2.568 31.203 28.738 -0.171 0.000 1.287 401 Q HN 0.432 nan 8.270 nan 0.000 0.448 402 F N 0.825 120.752 119.950 -0.038 0.000 2.532 402 F HA 0.351 4.878 4.527 0.000 0.000 0.365 402 F C 0.848 176.632 175.800 -0.027 0.000 1.112 402 F CA -0.684 57.291 58.000 -0.041 0.000 1.082 402 F CB 1.330 40.311 39.000 -0.032 0.000 1.319 402 F HN 0.748 nan 8.300 nan 0.000 0.457 403 G N 1.509 110.355 108.800 0.077 0.000 2.655 403 G HA2 0.070 4.030 3.960 0.000 0.000 0.217 403 G HA3 0.070 4.030 3.960 0.000 0.000 0.217 403 G C 1.774 176.726 174.900 0.088 0.000 1.279 403 G CA 0.606 45.746 45.100 0.065 0.000 0.870 403 G HN 0.738 nan 8.290 nan 0.000 0.560 404 G N 0.780 109.621 108.800 0.069 0.000 2.469 404 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 404 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 404 G C 1.691 176.640 174.900 0.082 0.000 1.136 404 G CA 1.412 46.569 45.100 0.095 0.000 0.759 404 G HN 0.725 nan 8.290 nan 0.000 0.562 405 G N -0.963 107.832 108.800 -0.009 0.000 2.708 405 G HA2 0.148 4.108 3.960 0.000 0.000 0.210 405 G HA3 0.148 4.108 3.960 0.000 0.000 0.210 405 G C 1.400 176.391 174.900 0.152 0.000 1.141 405 G CA 1.581 46.592 45.100 -0.147 0.000 0.788 405 G HN 0.431 nan 8.290 nan 0.000 0.531 406 T N -0.063 114.618 114.554 0.213 0.000 3.182 406 T HA 0.104 4.454 4.350 0.000 0.000 0.244 406 T C 1.961 176.794 174.700 0.222 0.000 0.981 406 T CA -0.158 62.063 62.100 0.202 0.000 1.182 406 T CB -0.014 68.925 68.868 0.118 0.000 1.043 406 T HN 0.056 nan 8.240 nan 0.000 0.424 407 L N 1.553 122.881 121.223 0.174 0.000 2.552 407 L HA 0.265 4.605 4.340 0.000 0.000 0.227 407 L C 2.229 179.222 176.870 0.205 0.000 1.146 407 L CA 0.799 55.726 54.840 0.146 0.000 0.858 407 L CB -0.186 41.925 42.059 0.086 0.000 0.969 407 L HN 0.361 nan 8.230 nan 0.000 0.451 408 G N -2.972 106.023 108.800 0.325 0.000 3.088 408 G HA2 -0.082 3.879 3.960 0.000 0.000 0.217 408 G HA3 -0.082 3.879 3.960 0.000 0.000 0.217 408 G C 0.537 175.653 174.900 0.360 0.000 1.159 408 G CA -0.294 45.051 45.100 0.408 0.000 0.760 408 G HN 0.266 nan 8.290 nan 0.000 0.550 409 H N 2.008 121.226 119.070 0.246 0.000 2.964 409 H HA 0.080 4.636 4.556 0.000 0.000 0.328 409 H C -1.105 174.184 175.328 -0.064 0.000 1.030 409 H CA -1.132 54.907 56.048 -0.015 0.000 1.445 409 H CB 2.022 31.795 29.762 0.019 0.000 1.449 409 H HN 0.019 nan 8.280 nan 0.000 0.581 410 P HA -0.130 nan 4.420 nan 0.000 0.222 410 P C 0.677 178.202 177.300 0.375 0.000 1.147 410 P CA 1.059 64.149 63.100 -0.016 0.000 0.790 410 P CB 0.086 31.675 31.700 -0.185 0.000 0.780 411 W N 0.273 121.763 121.300 0.316 0.000 3.220 411 W HA 0.503 5.163 4.660 0.000 0.000 0.328 411 W C 1.131 177.691 176.519 0.069 0.000 1.205 411 W CA 0.393 57.836 57.345 0.163 0.000 1.773 411 W CB -0.735 28.809 29.460 0.139 0.000 1.086 411 W HN 0.055 nan 8.180 nan 0.000 0.622 412 G N 0.995 109.966 108.800 0.284 0.000 2.549 412 G HA2 -0.289 3.671 3.960 0.000 0.000 0.404 412 G HA3 -0.289 3.671 3.960 0.000 0.000 0.404 412 G C 0.660 175.588 174.900 0.046 0.000 1.292 412 G CA -0.147 45.033 45.100 0.132 0.000 0.935 412 G HN -0.017 nan 8.290 nan 0.000 0.512 413 N N 0.029 118.732 118.700 0.005 0.000 2.135 413 N HA 0.051 4.791 4.740 0.000 0.000 0.186 413 N C 2.736 178.190 175.510 -0.094 0.000 1.027 413 N CA 2.495 55.526 53.050 -0.031 0.000 0.849 413 N CB -0.772 37.691 38.487 -0.040 0.000 1.002 413 N HN 1.086 nan 8.380 nan 0.000 0.425 414 A N 1.715 124.465 122.820 -0.117 0.000 1.865 414 A HA -0.065 4.255 4.320 0.000 0.000 0.217 414 A C -0.184 177.307 177.584 -0.153 0.000 1.191 414 A CA 1.472 53.425 52.037 -0.140 0.000 0.623 414 A CB -1.592 17.319 19.000 -0.149 0.000 0.826 414 A HN 0.223 nan 8.150 nan 0.000 0.444 415 P HA -0.099 nan 4.420 nan 0.000 0.215 415 P C 1.759 178.692 177.300 -0.612 0.000 1.153 415 P CA 1.724 64.634 63.100 -0.316 0.000 0.853 415 P CB -0.409 31.156 31.700 -0.225 0.000 0.788 416 G N 0.185 108.612 108.800 -0.623 0.000 2.446 416 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 416 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 416 G C 1.672 176.493 174.900 -0.132 0.000 1.168 416 G CA 1.127 46.051 45.100 -0.293 0.000 0.771 416 G HN 0.339 nan 8.290 nan 0.000 0.551 417 A N 1.153 123.897 122.820 -0.127 0.000 1.877 417 A HA 0.282 4.602 4.320 0.000 0.000 0.216 417 A C 2.853 180.369 177.584 -0.114 0.000 1.186 417 A CA 2.314 54.292 52.037 -0.099 0.000 0.620 417 A CB -0.887 18.060 19.000 -0.088 0.000 0.822 417 A HN 0.854 nan 8.150 nan 0.000 0.443 418 A N -0.046 122.699 122.820 -0.126 0.000 1.908 418 A HA 0.101 4.421 4.320 0.000 0.000 0.218 418 A C 2.519 180.046 177.584 -0.095 0.000 1.181 418 A CA 2.303 54.281 52.037 -0.098 0.000 0.627 418 A CB -1.087 17.857 19.000 -0.094 0.000 0.818 418 A HN 1.102 nan 8.150 nan 0.000 0.445 419 A N 0.233 122.978 122.820 -0.124 0.000 1.883 419 A HA -0.251 4.069 4.320 0.000 0.000 0.217 419 A C 1.908 179.412 177.584 -0.133 0.000 1.186 419 A CA 1.933 53.911 52.037 -0.098 0.000 0.624 419 A CB -0.911 18.070 19.000 -0.031 0.000 0.822 419 A HN 0.719 nan 8.150 nan 0.000 0.444 420 N N -1.220 117.365 118.700 -0.191 0.000 2.142 420 N HA -0.169 4.571 4.740 0.000 0.000 0.186 420 N C 1.981 177.362 175.510 -0.214 0.000 1.023 420 N CA 1.384 54.230 53.050 -0.340 0.000 0.852 420 N CB -0.138 38.041 38.487 -0.514 0.000 0.998 420 N HN 0.431 nan 8.380 nan 0.000 0.424 421 R N 1.204 121.627 120.500 -0.128 0.000 2.075 421 R HA -0.004 4.336 4.340 0.000 0.000 0.232 421 R C 1.757 178.035 176.300 -0.038 0.000 1.126 421 R CA 1.030 57.088 56.100 -0.070 0.000 0.963 421 R CB -0.775 29.494 30.300 -0.052 0.000 0.858 421 R HN 0.009 nan 8.270 nan 0.000 0.435 422 V N 1.087 120.992 119.914 -0.016 0.000 2.255 422 V HA -0.269 3.851 4.120 0.000 0.000 0.247 422 V C 2.398 178.490 176.094 -0.004 0.000 1.051 422 V CA 2.123 64.448 62.300 0.041 0.000 1.018 422 V CB -1.149 30.747 31.823 0.121 0.000 0.641 422 V HN 0.555 nan 8.190 nan 0.000 0.445 423 A N -0.219 122.567 122.820 -0.056 0.000 1.892 423 A HA -0.251 4.069 4.320 0.000 0.000 0.218 423 A C 2.196 179.750 177.584 -0.050 0.000 1.188 423 A CA 2.399 54.388 52.037 -0.080 0.000 0.631 423 A CB -0.651 18.262 19.000 -0.146 0.000 0.822 423 A HN 0.489 nan 8.150 nan 0.000 0.447 424 L N -0.071 121.123 121.223 -0.048 0.000 2.017 424 L HA -0.140 4.200 4.340 0.000 0.000 0.208 424 L C 2.227 179.096 176.870 -0.003 0.000 1.073 424 L CA 2.464 57.300 54.840 -0.007 0.000 0.745 424 L CB -0.639 41.423 42.059 0.005 0.000 0.894 424 L HN 0.513 nan 8.230 nan 0.000 0.432 425 E N -0.270 119.922 120.200 -0.013 0.000 2.077 425 E HA -0.223 4.127 4.350 0.000 0.000 0.193 425 E C 2.142 178.724 176.600 -0.031 0.000 0.989 425 E CA 1.129 57.519 56.400 -0.017 0.000 0.800 425 E CB -0.306 29.384 29.700 -0.017 0.000 0.746 425 E HN 0.680 nan 8.360 nan 0.000 0.452 426 A N 0.924 123.720 122.820 -0.039 0.000 1.902 426 A HA -0.189 4.131 4.320 0.000 0.000 0.217 426 A C 2.472 180.036 177.584 -0.033 0.000 1.181 426 A CA 1.220 53.224 52.037 -0.056 0.000 0.623 426 A CB -0.846 18.120 19.000 -0.056 0.000 0.818 426 A HN 0.348 nan 8.150 nan 0.000 0.443 427 C N -1.102 118.190 119.300 -0.014 0.000 2.429 427 C HA -0.076 4.384 4.460 0.000 0.000 0.277 427 C C 3.047 178.043 174.990 0.010 0.000 1.262 427 C CA 1.547 60.569 59.018 0.007 0.000 1.733 427 C CB -1.504 26.253 27.740 0.028 0.000 2.010 427 C HN 0.647 nan 8.230 nan 0.000 0.483 428 T N 0.067 114.626 114.554 0.008 0.000 2.737 428 T HA -0.240 4.111 4.350 0.000 0.000 0.265 428 T C 1.871 176.571 174.700 0.000 0.000 1.038 428 T CA 1.679 63.786 62.100 0.012 0.000 1.144 428 T CB -0.383 68.493 68.868 0.014 0.000 0.866 428 T HN 0.668 nan 8.240 nan 0.000 0.434 429 Q N 0.662 120.452 119.800 -0.016 0.000 2.061 429 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 429 Q C 2.507 178.493 176.000 -0.023 0.000 0.984 429 Q CA 1.640 57.427 55.803 -0.027 0.000 0.846 429 Q CB -0.326 28.380 28.738 -0.053 0.000 0.902 429 Q HN 0.526 nan 8.270 nan 0.000 0.421 430 A N 1.407 124.214 122.820 -0.021 0.000 1.883 430 A HA -0.231 4.089 4.320 0.000 0.000 0.217 430 A C 2.176 179.759 177.584 -0.003 0.000 1.186 430 A CA 1.560 53.588 52.037 -0.014 0.000 0.624 430 A CB -0.796 18.198 19.000 -0.010 0.000 0.822 430 A HN 0.404 nan 8.150 nan 0.000 0.444 431 R N 0.210 120.713 120.500 0.005 0.000 2.083 431 R HA -0.179 4.161 4.340 0.000 0.000 0.237 431 R C 1.855 178.160 176.300 0.007 0.000 1.137 431 R CA 2.068 58.175 56.100 0.011 0.000 0.951 431 R CB -0.680 29.632 30.300 0.020 0.000 0.851 431 R HN 0.759 nan 8.270 nan 0.000 0.434 432 N N 0.095 118.797 118.700 0.004 0.000 2.272 432 N HA -0.158 4.582 4.740 0.000 0.000 0.185 432 N C 1.151 176.660 175.510 -0.003 0.000 1.014 432 N CA 0.973 54.024 53.050 0.002 0.000 0.870 432 N CB -0.030 38.457 38.487 -0.000 0.000 0.975 432 N HN 0.427 nan 8.380 nan 0.000 0.433 433 E N -0.437 119.759 120.200 -0.007 0.000 2.481 433 E HA 0.032 4.382 4.350 0.000 0.000 0.195 433 E C 0.995 177.592 176.600 -0.005 0.000 1.047 433 E CA 0.151 56.545 56.400 -0.009 0.000 0.867 433 E CB 0.311 30.002 29.700 -0.016 0.000 0.858 433 E HN 0.466 nan 8.360 nan 0.000 0.513 434 G N 1.549 110.348 108.800 -0.001 0.000 2.179 434 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 434 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 434 G C 0.174 175.077 174.900 0.004 0.000 0.990 434 G CA -0.469 44.633 45.100 0.002 0.000 0.646 434 G HN 0.064 nan 8.290 nan 0.000 0.517 435 R N 0.944 121.446 120.500 0.004 0.000 2.590 435 R HA 0.246 4.586 4.340 0.000 0.000 0.274 435 R C -0.638 175.670 176.300 0.013 0.000 1.061 435 R CA -0.278 55.827 56.100 0.008 0.000 1.081 435 R CB 0.627 30.932 30.300 0.007 0.000 0.984 435 R HN 0.243 nan 8.270 nan 0.000 0.448 436 D N 4.058 124.468 120.400 0.015 0.000 2.393 436 D HA 0.036 4.676 4.640 0.000 0.000 0.232 436 D C 1.130 177.445 176.300 0.026 0.000 1.192 436 D CA -0.099 53.912 54.000 0.018 0.000 0.882 436 D CB 0.776 41.586 40.800 0.016 0.000 1.038 436 D HN 0.430 nan 8.370 nan 0.000 0.499 437 L N 3.254 124.494 121.223 0.029 0.000 2.141 437 L HA -0.139 4.201 4.340 0.000 0.000 0.209 437 L C 2.559 179.457 176.870 0.048 0.000 1.094 437 L CA 0.969 55.834 54.840 0.041 0.000 0.763 437 L CB -0.290 41.796 42.059 0.046 0.000 0.908 437 L HN 0.411 nan 8.230 nan 0.000 0.437 438 A N 0.201 123.043 122.820 0.037 0.000 1.940 438 A HA -0.213 4.107 4.320 0.000 0.000 0.219 438 A C 2.426 180.033 177.584 0.039 0.000 1.176 438 A CA 1.735 53.794 52.037 0.036 0.000 0.631 438 A CB -0.346 18.666 19.000 0.022 0.000 0.814 438 A HN 0.359 nan 8.150 nan 0.000 0.446 439 R N -1.327 119.193 120.500 0.034 0.000 2.146 439 R HA 0.098 4.438 4.340 0.000 0.000 0.206 439 R C 1.158 177.482 176.300 0.041 0.000 1.049 439 R CA 1.031 57.151 56.100 0.033 0.000 1.029 439 R CB 0.100 30.414 30.300 0.024 0.000 0.949 439 R HN 0.564 nan 8.270 nan 0.000 0.471 440 E N -0.491 119.734 120.200 0.043 0.000 2.501 440 E HA 0.111 4.461 4.350 0.000 0.000 0.201 440 E C 1.345 177.983 176.600 0.062 0.000 1.016 440 E CA -0.023 56.405 56.400 0.047 0.000 0.920 440 E CB 1.037 30.757 29.700 0.034 0.000 1.023 440 E HN 0.350 nan 8.360 nan 0.000 0.474 441 G N 1.498 110.342 108.800 0.073 0.000 2.476 441 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 441 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 441 G C 1.522 176.499 174.900 0.128 0.000 1.164 441 G CA 0.904 46.059 45.100 0.092 0.000 0.768 441 G HN 0.400 nan 8.290 nan 0.000 0.560 442 G N 0.876 109.775 108.800 0.166 0.000 2.469 442 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 442 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 442 G C 1.477 176.500 174.900 0.204 0.000 1.150 442 G CA 1.447 46.697 45.100 0.251 0.000 0.763 442 G HN 0.366 nan 8.290 nan 0.000 0.561 443 D N 0.140 120.615 120.400 0.124 0.000 2.117 443 D HA -0.085 4.555 4.640 0.000 0.000 0.197 443 D C 2.772 179.112 176.300 0.065 0.000 0.987 443 D CA 0.781 54.835 54.000 0.090 0.000 0.829 443 D CB -0.503 40.333 40.800 0.060 0.000 0.961 443 D HN 0.234 nan 8.370 nan 0.000 0.460 444 V N 1.455 121.399 119.914 0.051 0.000 2.295 444 V HA -0.207 3.913 4.120 0.000 0.000 0.246 444 V C 2.455 178.545 176.094 -0.006 0.000 1.049 444 V CA 0.996 63.306 62.300 0.018 0.000 1.024 444 V CB -0.237 31.594 31.823 0.014 0.000 0.648 444 V HN 0.175 nan 8.190 nan 0.000 0.447 445 I N -0.110 120.451 120.570 -0.014 0.000 2.202 445 I HA -0.178 3.992 4.170 0.000 0.000 0.242 445 I C 2.662 178.694 176.117 -0.140 0.000 1.091 445 I CA 1.588 62.800 61.300 -0.147 0.000 1.368 445 I CB -1.200 36.617 38.000 -0.305 0.000 1.058 445 I HN 0.302 nan 8.210 nan 0.000 0.410 446 R N 0.387 120.896 120.500 0.014 0.000 2.083 446 R HA -0.145 4.195 4.340 0.000 0.000 0.237 446 R C 2.538 178.871 176.300 0.054 0.000 1.137 446 R CA 1.835 57.987 56.100 0.087 0.000 0.951 446 R CB -0.282 30.127 30.300 0.181 0.000 0.851 446 R HN 0.280 nan 8.270 nan 0.000 0.434 447 S N 0.465 116.192 115.700 0.045 0.000 2.359 447 S HA -0.183 4.287 4.470 0.000 0.000 0.224 447 S C 2.042 176.686 174.600 0.074 0.000 1.035 447 S CA 1.377 59.606 58.200 0.049 0.000 1.018 447 S CB -0.223 62.989 63.200 0.020 0.000 0.876 447 S HN 0.511 nan 8.310 nan 0.000 0.448 448 A N 0.608 123.454 122.820 0.043 0.000 1.898 448 A HA -0.135 4.185 4.320 0.000 0.000 0.216 448 A C 2.413 180.071 177.584 0.122 0.000 1.181 448 A CA 1.545 53.644 52.037 0.103 0.000 0.620 448 A CB -1.288 17.730 19.000 0.030 0.000 0.819 448 A HN 0.645 nan 8.150 nan 0.000 0.442 449 c N -0.424 118.177 118.600 0.003 0.000 2.413 449 c HA -0.114 4.456 4.570 0.000 0.000 0.276 449 c C 2.625 176.733 174.090 0.031 0.000 1.248 449 c CA 1.329 57.642 56.329 -0.026 0.000 1.742 449 c CB -1.160 41.307 42.510 -0.072 0.000 2.017 449 c HN 0.604 nan 8.230 nan 0.000 0.481 450 K N -0.977 119.470 120.400 0.079 0.000 2.148 450 K HA -0.174 4.146 4.320 0.000 0.000 0.204 450 K C 1.825 178.501 176.600 0.127 0.000 1.050 450 K CA 1.583 57.925 56.287 0.091 0.000 0.942 450 K CB -0.167 32.392 32.500 0.099 0.000 0.724 450 K HN 0.732 nan 8.250 nan 0.000 0.446 451 W N 1.240 122.532 121.300 -0.015 0.000 2.481 451 W HA 0.042 4.702 4.660 0.000 0.000 0.293 451 W C 0.619 177.134 176.519 -0.007 0.000 1.201 451 W CA 0.644 57.983 57.345 -0.010 0.000 1.328 451 W CB 0.208 29.659 29.460 -0.015 0.000 1.112 451 W HN -0.227 nan 8.180 nan 0.000 0.546 452 S N 0.870 116.470 115.700 -0.166 0.000 2.438 452 S HA 0.318 4.788 4.470 0.000 0.000 0.316 452 S C -1.657 172.829 174.600 -0.189 0.000 1.084 452 S CA -1.537 56.435 58.200 -0.381 0.000 1.107 452 S CB 1.448 64.537 63.200 -0.185 0.000 0.981 452 S HN -0.135 nan 8.310 nan 0.000 0.466 453 P HA -0.044 nan 4.420 nan 0.000 0.217 453 P C 0.927 178.160 177.300 -0.113 0.000 1.150 453 P CA 0.986 64.080 63.100 -0.010 0.000 0.832 453 P CB 0.175 31.963 31.700 0.147 0.000 0.787 454 E N -0.561 119.581 120.200 -0.096 0.000 2.058 454 E HA -0.173 4.177 4.350 0.000 0.000 0.194 454 E C 1.847 178.332 176.600 -0.191 0.000 0.997 454 E CA 0.901 57.166 56.400 -0.225 0.000 0.801 454 E CB -1.262 28.370 29.700 -0.114 0.000 0.746 454 E HN 0.129 nan 8.360 nan 0.000 0.450 455 L N 0.366 121.503 121.223 -0.144 0.000 2.056 455 L HA 0.010 4.350 4.340 0.000 0.000 0.207 455 L C 2.043 178.805 176.870 -0.181 0.000 1.078 455 L CA 1.969 56.733 54.840 -0.128 0.000 0.749 455 L CB -0.946 41.059 42.059 -0.091 0.000 0.901 455 L HN 0.103 nan 8.230 nan 0.000 0.433 456 A N -0.076 122.641 122.820 -0.173 0.000 1.892 456 A HA -0.226 4.094 4.320 0.000 0.000 0.218 456 A C 2.483 179.924 177.584 -0.239 0.000 1.188 456 A CA 2.297 54.241 52.037 -0.154 0.000 0.631 456 A CB -1.348 17.597 19.000 -0.092 0.000 0.822 456 A HN 0.612 nan 8.150 nan 0.000 0.447 457 A N -0.451 122.115 122.820 -0.422 0.000 1.940 457 A HA 0.137 4.457 4.320 0.000 0.000 0.219 457 A C 2.492 179.661 177.584 -0.693 0.000 1.176 457 A CA 2.233 53.881 52.037 -0.648 0.000 0.631 457 A CB -0.948 17.285 19.000 -1.278 0.000 0.814 457 A HN 1.106 nan 8.150 nan 0.000 0.446 458 A N -0.958 121.521 122.820 -0.568 0.000 1.873 458 A HA -0.121 4.199 4.320 0.000 0.000 0.215 458 A C 2.305 179.784 177.584 -0.175 0.000 1.186 458 A CA 1.524 53.313 52.037 -0.414 0.000 0.616 458 A CB -1.302 17.715 19.000 0.028 0.000 0.823 458 A HN 0.600 nan 8.150 nan 0.000 0.442 459 c N -0.552 117.968 118.600 -0.135 0.000 2.398 459 c HA -0.119 4.451 4.570 0.000 0.000 0.276 459 c C 2.725 176.986 174.090 0.285 0.000 1.222 459 c CA 1.266 57.633 56.329 0.064 0.000 1.746 459 c CB -1.119 41.350 42.510 -0.069 0.000 2.039 459 c HN 0.587 nan 8.230 nan 0.000 0.470 460 E N 0.447 120.651 120.200 0.006 0.000 2.051 460 E HA -0.138 4.212 4.350 0.000 0.000 0.192 460 E C 2.320 178.832 176.600 -0.146 0.000 0.991 460 E CA 1.084 57.456 56.400 -0.046 0.000 0.799 460 E CB -0.497 29.136 29.700 -0.111 0.000 0.748 460 E HN 0.504 nan 8.360 nan 0.000 0.449 461 V N -0.241 119.456 119.914 -0.363 0.000 2.427 461 V HA -0.179 3.941 4.120 0.000 0.000 0.248 461 V C 1.515 177.326 176.094 -0.472 0.000 1.051 461 V CA 1.212 63.168 62.300 -0.572 0.000 1.048 461 V CB -0.283 30.891 31.823 -1.082 0.000 0.666 461 V HN 0.345 nan 8.190 nan 0.000 0.456 462 W N -0.416 120.812 121.300 -0.120 0.000 3.132 462 W HA 0.324 4.985 4.660 0.000 0.000 0.364 462 W C 1.874 178.254 176.519 -0.232 0.000 1.129 462 W CA -0.871 56.311 57.345 -0.271 0.000 1.815 462 W CB -0.337 28.749 29.460 -0.624 0.000 1.099 462 W HN 0.264 nan 8.180 nan 0.000 0.605 463 K N 1.260 121.692 120.400 0.053 0.000 2.077 463 K HA -0.236 4.085 4.320 0.000 0.000 0.213 463 K C 1.318 177.709 176.600 -0.347 0.000 1.051 463 K CA 1.898 58.025 56.287 -0.266 0.000 0.929 463 K CB 0.267 32.667 32.500 -0.166 0.000 0.715 463 K HN -0.151 nan 8.250 nan 0.000 0.451 464 E N 0.226 120.322 120.200 -0.174 0.000 2.489 464 E HA 0.017 4.367 4.350 0.000 0.000 0.193 464 E C -0.013 176.524 176.600 -0.105 0.000 1.057 464 E CA 0.190 56.500 56.400 -0.151 0.000 0.866 464 E CB 0.246 29.881 29.700 -0.110 0.000 0.916 464 E HN 0.259 nan 8.360 nan 0.000 0.500 465 I N 1.886 122.432 120.570 -0.041 0.000 2.337 465 I HA 0.191 4.361 4.170 0.000 0.000 0.291 465 I C 0.358 176.502 176.117 0.045 0.000 1.046 465 I CA -0.065 61.235 61.300 -0.001 0.000 1.324 465 I CB 0.208 38.269 38.000 0.101 0.000 1.409 465 I HN -0.272 nan 8.210 nan 0.000 0.494 466 K N 5.541 125.827 120.400 -0.191 0.000 2.482 466 K HA 0.630 4.950 4.320 0.000 0.000 0.257 466 K C -1.463 174.889 176.600 -0.413 0.000 0.969 466 K CA -0.574 55.645 56.287 -0.113 0.000 0.842 466 K CB 2.591 35.063 32.500 -0.047 0.000 1.359 466 K HN 0.171 nan 8.250 nan 0.000 0.441 467 F N 1.539 121.590 119.950 0.167 0.000 2.532 467 F HA 0.316 4.843 4.527 0.000 0.000 0.365 467 F C -0.497 175.383 175.800 0.133 0.000 1.112 467 F CA -0.559 57.557 58.000 0.192 0.000 1.082 467 F CB 1.552 40.691 39.000 0.232 0.000 1.319 467 F HN 0.274 nan 8.300 nan 0.000 0.457 468 E N 3.874 124.095 120.200 0.035 0.000 2.255 468 E HA 0.552 4.902 4.350 0.000 0.000 0.256 468 E C -1.345 175.086 176.600 -0.282 0.000 0.887 468 E CA -0.480 55.899 56.400 -0.034 0.000 0.782 468 E CB 1.935 31.590 29.700 -0.075 0.000 1.214 468 E HN 0.336 nan 8.360 nan 0.000 0.417 469 F N 0.390 120.389 119.950 0.081 0.000 2.643 469 F HA 0.205 4.732 4.527 0.000 0.000 0.314 469 F C 0.040 175.872 175.800 0.053 0.000 1.096 469 F CA -1.144 56.895 58.000 0.066 0.000 0.953 469 F CB 1.489 40.534 39.000 0.076 0.000 1.345 469 F HN 0.262 nan 8.300 nan 0.000 0.468 470 D N 0.766 121.320 120.400 0.256 0.000 2.458 470 D HA 0.145 4.786 4.640 0.000 0.000 0.243 470 D C -0.493 175.894 176.300 0.145 0.000 1.146 470 D CA 0.454 54.548 54.000 0.156 0.000 0.877 470 D CB 0.816 41.689 40.800 0.122 0.000 1.176 470 D HN 0.408 nan 8.370 nan 0.000 0.461 471 T N 5.704 120.325 114.554 0.111 0.000 2.794 471 T HA 0.118 4.468 4.350 0.000 0.000 0.296 471 T C 1.444 176.193 174.700 0.081 0.000 0.949 471 T CA -0.753 61.405 62.100 0.097 0.000 1.101 471 T CB 0.764 69.687 68.868 0.092 0.000 0.905 471 T HN 0.293 nan 8.240 nan 0.000 0.516 472 I N 1.830 122.441 120.570 0.070 0.000 2.235 472 I HA -0.003 4.167 4.170 0.000 0.000 0.241 472 I C 1.451 177.616 176.117 0.080 0.000 1.085 472 I CA 0.995 62.332 61.300 0.062 0.000 1.378 472 I CB -0.735 37.289 38.000 0.040 0.000 1.076 472 I HN 0.585 nan 8.210 nan 0.000 0.415 473 D N 2.776 123.232 120.400 0.093 0.000 2.608 473 D HA 0.066 4.707 4.640 0.000 0.000 0.224 473 D C -0.003 176.393 176.300 0.161 0.000 1.123 473 D CA 0.145 54.226 54.000 0.135 0.000 1.030 473 D CB -0.251 40.631 40.800 0.136 0.000 1.093 473 D HN 0.085 nan 8.370 nan 0.000 0.497 474 K N 1.955 122.433 120.400 0.130 0.000 2.118 474 K HA 0.332 4.652 4.320 0.000 0.000 0.267 474 K C 0.610 177.280 176.600 0.118 0.000 0.991 474 K CA -0.874 55.480 56.287 0.112 0.000 0.916 474 K CB 1.622 34.169 32.500 0.080 0.000 1.041 474 K HN 0.273 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.281 121.223 0.097 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 0.076 0.000 0.813 475 L CB 0.000 42.079 42.059 0.033 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502