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 1uwa_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 NGLFLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 K N 3.339 123.739 120.400 0.000 0.000 2.315 8 K HA 0.656 4.976 4.320 -0.000 0.000 0.291 8 K C 0.516 177.117 176.600 0.001 0.000 1.074 8 K CA -0.079 56.208 56.287 -0.000 0.000 0.936 8 K CB 0.110 32.609 32.500 -0.001 0.000 1.049 8 K HN 0.381 nan 8.250 nan 0.000 0.471 9 A N 3.926 126.747 122.820 0.002 0.000 2.587 9 A HA 0.197 4.517 4.320 -0.000 0.000 0.235 9 A C 0.799 178.386 177.584 0.006 0.000 1.044 9 A CA 0.596 52.636 52.037 0.005 0.000 0.754 9 A CB 0.005 19.008 19.000 0.005 0.000 0.968 9 A HN 0.943 nan 8.150 nan 0.000 0.509 10 G N 0.270 109.076 108.800 0.010 0.000 2.504 10 G HA2 0.539 4.499 3.960 -0.000 0.000 0.257 10 G HA3 0.539 4.499 3.960 -0.000 0.000 0.257 10 G C 0.519 175.428 174.900 0.016 0.000 1.451 10 G CA -0.044 45.062 45.100 0.011 0.000 1.059 10 G HN 1.721 nan 8.290 nan 0.000 0.550 11 A N -0.270 122.562 122.820 0.020 0.000 2.444 11 A HA 0.569 4.889 4.320 -0.000 0.000 0.287 11 A C 0.888 178.502 177.584 0.051 0.000 1.195 11 A CA 0.385 52.439 52.037 0.028 0.000 0.858 11 A CB -0.566 18.449 19.000 0.025 0.000 1.117 11 A HN 1.096 nan 8.150 nan 0.000 0.521 12 G N 0.806 109.639 108.800 0.054 0.000 2.537 12 G HA2 0.480 4.440 3.960 -0.000 0.000 0.297 12 G HA3 0.480 4.440 3.960 -0.000 0.000 0.297 12 G C -0.392 174.601 174.900 0.154 0.000 1.310 12 G CA -0.658 44.497 45.100 0.091 0.000 1.027 12 G HN 0.706 nan 8.290 nan 0.000 0.505 13 F N 0.843 120.815 119.950 0.036 0.000 2.438 13 F HA 0.512 5.039 4.527 -0.000 0.000 0.356 13 F C 0.220 176.037 175.800 0.027 0.000 1.099 13 F CA -1.033 56.999 58.000 0.054 0.000 1.185 13 F CB 1.054 40.114 39.000 0.101 0.000 1.115 13 F HN 0.089 nan 8.300 nan 0.000 0.526 14 K N 6.292 126.432 120.400 -0.433 0.000 2.507 14 K HA 0.548 4.868 4.320 -0.000 0.000 0.253 14 K C -0.821 175.377 176.600 -0.670 0.000 0.969 14 K CA -0.510 55.448 56.287 -0.547 0.000 0.908 14 K CB 1.243 33.611 32.500 -0.219 0.000 1.127 14 K HN 0.834 nan 8.250 nan 0.000 0.437 15 A N 2.173 124.451 122.820 -0.903 0.000 2.483 15 A HA 0.584 4.904 4.320 -0.000 0.000 0.238 15 A C 0.508 177.968 177.584 -0.206 0.000 1.070 15 A CA 0.954 52.714 52.037 -0.462 0.000 0.770 15 A CB 0.044 18.871 19.000 -0.289 0.000 1.008 15 A HN 0.925 nan 8.150 nan 0.000 0.497 16 G N -0.827 107.903 108.800 -0.118 0.000 2.357 16 G HA2 0.336 4.295 3.960 -0.000 0.000 0.643 16 G HA3 0.336 4.295 3.960 -0.000 0.000 0.643 16 G C -0.967 173.875 174.900 -0.096 0.000 1.358 16 G CA -0.443 44.604 45.100 -0.088 0.000 0.986 16 G HN 1.390 nan 8.290 nan 0.000 0.620 17 V N 1.780 121.663 119.914 -0.051 0.000 2.498 17 V HA 0.610 4.730 4.120 -0.000 0.000 0.279 17 V C 0.741 176.806 176.094 -0.048 0.000 1.048 17 V CA 0.604 62.879 62.300 -0.042 0.000 0.967 17 V CB 1.070 32.937 31.823 0.074 0.000 0.988 17 V HN 1.032 nan 8.190 nan 0.000 0.473 18 K N 2.175 122.525 120.400 -0.083 0.000 2.433 18 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 18 K C -1.326 175.211 176.600 -0.105 0.000 1.015 18 K CA -1.076 55.172 56.287 -0.065 0.000 0.860 18 K CB 1.672 34.145 32.500 -0.044 0.000 1.359 18 K HN 0.322 nan 8.250 nan 0.000 0.452 19 D N 0.959 121.330 120.400 -0.049 0.000 2.455 19 D HA 0.025 4.665 4.640 -0.000 0.000 0.241 19 D C 0.618 176.924 176.300 0.011 0.000 1.138 19 D CA 0.209 54.194 54.000 -0.024 0.000 0.877 19 D CB 0.212 41.030 40.800 0.030 0.000 1.187 19 D HN 0.439 nan 8.370 nan 0.000 0.451 20 Y N 1.371 121.728 120.300 0.095 0.000 2.256 20 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 20 Y C 2.406 178.431 175.900 0.209 0.000 1.155 20 Y CA 1.240 59.435 58.100 0.158 0.000 1.203 20 Y CB -0.270 38.214 38.460 0.041 0.000 0.980 20 Y HN 0.465 nan 8.280 nan 0.000 0.530 21 R N 0.498 121.162 120.500 0.273 0.000 2.193 21 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 21 R C 1.659 178.077 176.300 0.197 0.000 1.110 21 R CA 1.594 57.831 56.100 0.228 0.000 0.988 21 R CB -1.074 29.297 30.300 0.119 0.000 0.871 21 R HN 0.358 nan 8.270 nan 0.000 0.458 22 L N 0.748 122.052 121.223 0.135 0.000 2.191 22 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 22 L C 1.582 178.466 176.870 0.022 0.000 1.103 22 L CA 1.527 56.410 54.840 0.072 0.000 0.769 22 L CB -0.217 41.867 42.059 0.040 0.000 0.908 22 L HN 0.316 nan 8.230 nan 0.000 0.438 23 T N -3.146 111.417 114.554 0.015 0.000 3.026 23 T HA 0.053 4.403 4.350 -0.000 0.000 0.245 23 T C 0.984 175.480 174.700 -0.340 0.000 1.004 23 T CA 0.301 62.261 62.100 -0.234 0.000 1.069 23 T CB 0.146 68.758 68.868 -0.427 0.000 1.005 23 T HN 0.130 nan 8.240 nan 0.000 0.472 24 Y N -0.368 119.976 120.300 0.074 0.000 2.481 24 Y HA 0.415 4.965 4.550 0.000 0.000 0.247 24 Y C -0.010 175.943 175.900 0.089 0.000 1.151 24 Y CA -1.133 56.994 58.100 0.046 0.000 1.238 24 Y CB 0.478 38.963 38.460 0.043 0.000 1.179 24 Y HN 0.164 nan 8.280 nan 0.000 0.524 25 Y N 2.286 122.640 120.300 0.090 0.000 2.434 25 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 25 Y C -0.003 175.918 175.900 0.036 0.000 0.965 25 Y CA -1.508 56.623 58.100 0.053 0.000 1.205 25 Y CB 0.651 39.136 38.460 0.041 0.000 1.121 25 Y HN 0.038 nan 8.280 nan 0.000 0.507 26 T N 5.615 119.972 114.554 -0.329 0.000 3.401 26 T HA 0.273 4.623 4.350 -0.000 0.000 0.341 26 T C -2.294 172.249 174.700 -0.262 0.000 1.674 26 T CA -1.797 60.141 62.100 -0.271 0.000 1.600 26 T CB 1.006 69.797 68.868 -0.128 0.000 0.974 26 T HN 0.466 nan 8.240 nan 0.000 0.672 27 P HA 0.032 nan 4.420 nan 0.000 0.230 27 P C 0.222 177.487 177.300 -0.058 0.000 1.158 27 P CA 0.745 63.668 63.100 -0.295 0.000 0.769 27 P CB 0.253 31.727 31.700 -0.375 0.000 0.807 28 D N -1.947 118.427 120.400 -0.044 0.000 2.369 28 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 28 D C 0.388 176.711 176.300 0.038 0.000 1.077 28 D CA -0.324 53.675 54.000 -0.001 0.000 0.842 28 D CB -0.463 40.327 40.800 -0.017 0.000 0.947 28 D HN 0.185 nan 8.370 nan 0.000 0.509 29 Y N 1.962 122.224 120.300 -0.064 0.000 2.526 29 Y HA 0.097 4.647 4.550 -0.000 0.000 0.330 29 Y C -0.115 175.714 175.900 -0.118 0.000 1.156 29 Y CA -0.212 57.838 58.100 -0.083 0.000 1.419 29 Y CB 0.577 38.991 38.460 -0.075 0.000 1.250 29 Y HN -0.331 nan 8.280 nan 0.000 0.540 30 V N 8.679 128.177 119.914 -0.693 0.000 2.364 30 V HA 0.191 4.311 4.120 -0.000 0.000 0.272 30 V C -0.200 175.253 176.094 -1.069 0.000 1.036 30 V CA -0.738 61.171 62.300 -0.652 0.000 0.880 30 V CB 0.627 32.225 31.823 -0.375 0.000 0.991 30 V HN 0.732 nan 8.190 nan 0.000 0.460 31 V N 4.480 123.897 119.914 -0.829 0.000 2.843 31 V HA 0.403 4.523 4.120 -0.000 0.000 0.305 31 V C 0.442 176.291 176.094 -0.408 0.000 1.065 31 V CA -0.525 61.367 62.300 -0.681 0.000 1.116 31 V CB 0.201 31.713 31.823 -0.518 0.000 0.968 31 V HN 0.840 nan 8.190 nan 0.000 0.487 32 R N 2.713 123.064 120.500 -0.248 0.000 2.500 32 R HA 0.338 4.678 4.340 -0.000 0.000 0.277 32 R C 0.231 176.474 176.300 -0.094 0.000 1.026 32 R CA -0.603 55.415 56.100 -0.136 0.000 1.058 32 R CB 0.701 30.969 30.300 -0.054 0.000 1.078 32 R HN 0.751 nan 8.270 nan 0.000 0.509 33 D N 0.653 121.011 120.400 -0.071 0.000 2.350 33 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 33 D C 1.348 177.630 176.300 -0.029 0.000 0.968 33 D CA 1.373 55.344 54.000 -0.050 0.000 0.894 33 D CB 0.116 40.897 40.800 -0.033 0.000 0.909 33 D HN 0.632 nan 8.370 nan 0.000 0.520 34 T N -2.692 111.854 114.554 -0.014 0.000 3.086 34 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 34 T C 0.510 175.218 174.700 0.013 0.000 1.074 34 T CA -0.517 61.589 62.100 0.010 0.000 0.988 34 T CB 0.417 69.304 68.868 0.031 0.000 0.988 34 T HN -0.230 nan 8.240 nan 0.000 0.530 35 D N 1.657 122.059 120.400 0.005 0.000 2.372 35 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 35 D C -0.183 176.110 176.300 -0.013 0.000 1.121 35 D CA -0.467 53.556 54.000 0.039 0.000 0.898 35 D CB 0.746 41.574 40.800 0.047 0.000 1.202 35 D HN 0.171 nan 8.370 nan 0.000 0.428 36 I N 1.989 122.577 120.570 0.030 0.000 2.395 36 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 36 I C 0.041 176.193 176.117 0.058 0.000 1.023 36 I CA -0.114 61.145 61.300 -0.067 0.000 1.350 36 I CB 0.537 38.380 38.000 -0.261 0.000 1.409 36 I HN 0.054 nan 8.210 nan 0.000 0.507 37 L N 6.052 127.181 121.223 -0.156 0.000 2.334 37 L HA 0.900 5.240 4.340 -0.000 0.000 0.276 37 L C -0.139 176.604 176.870 -0.212 0.000 1.014 37 L CA -0.817 53.917 54.840 -0.177 0.000 0.815 37 L CB 1.628 43.362 42.059 -0.542 0.000 1.268 37 L HN 0.650 nan 8.230 nan 0.000 0.428 38 A N 1.843 124.734 122.820 0.118 0.000 2.371 38 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 38 A C -0.738 176.912 177.584 0.110 0.000 1.068 38 A CA -0.544 51.527 52.037 0.056 0.000 0.744 38 A CB 1.751 20.731 19.000 -0.033 0.000 1.239 38 A HN 0.754 nan 8.150 nan 0.000 0.435 39 A N 1.866 124.628 122.820 -0.097 0.000 2.267 39 A HA 0.715 5.035 4.320 -0.000 0.000 0.315 39 A C -1.162 176.076 177.584 -0.577 0.000 1.297 39 A CA -0.266 51.489 52.037 -0.470 0.000 0.865 39 A CB -0.238 18.327 19.000 -0.726 0.000 1.165 39 A HN 0.618 nan 8.150 nan 0.000 0.513 40 F N 1.599 121.356 119.950 -0.322 0.000 2.415 40 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 40 F C 0.950 176.610 175.800 -0.234 0.000 1.119 40 F CA -0.338 57.512 58.000 -0.249 0.000 1.069 40 F CB 1.560 40.421 39.000 -0.231 0.000 1.124 40 F HN 0.608 nan 8.300 nan 0.000 0.472 41 R N 5.431 125.927 120.500 -0.008 0.000 2.248 41 R HA 0.430 4.770 4.340 -0.000 0.000 0.328 41 R C -0.872 175.446 176.300 0.030 0.000 1.067 41 R CA -0.218 55.887 56.100 0.008 0.000 0.924 41 R CB 0.485 30.791 30.300 0.010 0.000 1.013 41 R HN 0.860 nan 8.270 nan 0.000 0.454 42 M N 3.917 123.544 119.600 0.045 0.000 2.321 42 M HA 0.303 4.783 4.480 -0.000 0.000 0.315 42 M C -1.389 174.965 176.300 0.091 0.000 1.052 42 M CA -0.302 55.011 55.300 0.022 0.000 0.936 42 M CB 2.341 34.930 32.600 -0.018 0.000 1.639 42 M HN 0.452 nan 8.290 nan 0.000 0.433 43 T N 6.316 120.908 114.554 0.063 0.000 2.893 43 T HA 0.488 4.838 4.350 -0.000 0.000 0.324 43 T C -2.662 172.080 174.700 0.070 0.000 1.082 43 T CA -1.112 61.040 62.100 0.087 0.000 0.983 43 T CB 0.874 69.783 68.868 0.070 0.000 1.005 43 T HN 0.442 nan 8.240 nan 0.000 0.475 44 P HA 0.185 nan 4.420 nan 0.000 0.274 44 P C 0.022 177.349 177.300 0.046 0.000 1.237 44 P CA -0.689 62.436 63.100 0.041 0.000 0.793 44 P CB 0.582 32.297 31.700 0.025 0.000 0.977 45 Q N 2.137 121.956 119.800 0.031 0.000 2.394 45 Q HA 0.166 4.506 4.340 -0.000 0.000 0.248 45 Q C -1.922 174.096 176.000 0.030 0.000 0.992 45 Q CA -1.394 54.428 55.803 0.031 0.000 0.888 45 Q CB -0.538 28.217 28.738 0.028 0.000 1.257 45 Q HN 0.358 nan 8.270 nan 0.000 0.462 46 P HA -0.059 nan 4.420 nan 0.000 0.264 46 P C 0.511 177.823 177.300 0.020 0.000 1.183 46 P CA 0.877 63.993 63.100 0.026 0.000 0.763 46 P CB 0.286 31.999 31.700 0.022 0.000 0.807 47 G N 1.361 110.171 108.800 0.017 0.000 2.179 47 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 47 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 47 G C -0.129 174.774 174.900 0.004 0.000 0.977 47 G CA -0.083 45.024 45.100 0.010 0.000 0.641 47 G HN 0.545 nan 8.290 nan 0.000 0.533 48 V N 2.202 122.115 119.914 -0.000 0.000 2.328 48 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 48 V C -1.640 174.420 176.094 -0.056 0.000 1.021 48 V CA -1.688 60.602 62.300 -0.017 0.000 0.838 48 V CB 1.544 33.362 31.823 -0.008 0.000 0.999 48 V HN 0.127 nan 8.190 nan 0.000 0.447 49 P HA 0.184 nan 4.420 nan 0.000 0.268 49 P C -2.096 175.060 177.300 -0.240 0.000 1.205 49 P CA -1.282 61.733 63.100 -0.142 0.000 0.771 49 P CB 0.232 31.855 31.700 -0.128 0.000 0.858 50 P HA -0.208 nan 4.420 nan 0.000 0.216 50 P C 1.314 178.340 177.300 -0.457 0.000 1.150 50 P CA 1.494 64.241 63.100 -0.588 0.000 0.837 50 P CB -0.135 30.905 31.700 -1.099 0.000 0.786 51 E N 0.348 120.262 120.200 -0.477 0.000 2.106 51 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 51 E C 1.903 178.260 176.600 -0.405 0.000 0.984 51 E CA 1.237 57.238 56.400 -0.666 0.000 0.806 51 E CB -0.826 28.321 29.700 -0.922 0.000 0.750 51 E HN 0.224 nan 8.360 nan 0.000 0.458 52 E N 1.069 121.124 120.200 -0.242 0.000 2.107 52 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 52 E C 2.044 178.577 176.600 -0.111 0.000 0.982 52 E CA 1.017 57.361 56.400 -0.093 0.000 0.809 52 E CB -0.557 29.125 29.700 -0.031 0.000 0.756 52 E HN 0.299 nan 8.360 nan 0.000 0.459 53 C N -0.457 118.737 119.300 -0.177 0.000 2.453 53 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 53 C C 2.659 177.479 174.990 -0.283 0.000 1.262 53 C CA 1.305 60.195 59.018 -0.213 0.000 1.718 53 C CB -1.326 26.300 27.740 -0.191 0.000 2.031 53 C HN 0.649 nan 8.230 nan 0.000 0.480 54 G N -0.175 108.473 108.800 -0.254 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 1.916 176.698 174.900 -0.198 0.000 1.146 54 G CA 1.035 46.003 45.100 -0.220 0.000 0.769 54 G HN 0.692 nan 8.290 nan 0.000 0.547 55 A N 1.057 123.798 122.820 -0.133 0.000 1.930 55 A HA 0.336 4.656 4.320 -0.000 0.000 0.217 55 A C 2.784 180.179 177.584 -0.315 0.000 1.175 55 A CA 2.049 54.063 52.037 -0.038 0.000 0.627 55 A CB -0.650 18.434 19.000 0.140 0.000 0.815 55 A HN 0.703 nan 8.150 nan 0.000 0.443 56 A N -0.504 121.996 122.820 -0.532 0.000 1.877 56 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 56 A C 2.223 179.197 177.584 -1.017 0.000 1.186 56 A CA 1.746 53.077 52.037 -1.177 0.000 0.620 56 A CB -0.947 17.491 19.000 -0.935 0.000 0.822 56 A HN 0.363 nan 8.150 nan 0.000 0.443 57 V N -0.093 119.371 119.914 -0.750 0.000 2.295 57 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 57 V C 3.067 178.843 176.094 -0.530 0.000 1.049 57 V CA 2.014 63.878 62.300 -0.726 0.000 1.024 57 V CB -1.209 30.132 31.823 -0.804 0.000 0.648 57 V HN 0.623 nan 8.190 nan 0.000 0.447 58 A N -0.153 122.426 122.820 -0.401 0.000 1.902 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 58 A C 2.421 179.809 177.584 -0.327 0.000 1.181 58 A CA 2.137 54.026 52.037 -0.246 0.000 0.623 58 A CB -0.785 18.149 19.000 -0.111 0.000 0.818 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 A N -0.486 121.923 122.820 -0.685 0.000 1.877 59 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 59 A C 1.852 179.116 177.584 -0.534 0.000 1.186 59 A CA 1.540 52.915 52.037 -1.105 0.000 0.620 59 A CB -0.365 17.815 19.000 -1.367 0.000 0.822 59 A HN 0.496 nan 8.150 nan 0.000 0.443 60 E N 0.182 120.084 120.200 -0.497 0.000 2.489 60 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 60 E C 1.175 177.697 176.600 -0.130 0.000 1.057 60 E CA 0.745 56.985 56.400 -0.267 0.000 0.866 60 E CB 0.038 29.534 29.700 -0.339 0.000 0.916 60 E HN 0.697 nan 8.360 nan 0.000 0.500 61 S N -0.742 114.892 115.700 -0.110 0.000 2.568 61 S HA 0.135 4.605 4.470 -0.000 0.000 0.232 61 S C 1.308 175.978 174.600 0.117 0.000 0.975 61 S CA 0.224 58.450 58.200 0.043 0.000 0.949 61 S CB 0.300 63.584 63.200 0.139 0.000 0.829 61 S HN 0.135 nan 8.310 nan 0.000 0.479 62 S N 1.242 116.977 115.700 0.059 0.000 4.567 62 S HA 0.166 4.636 4.470 -0.000 0.000 0.167 62 S C 1.315 175.937 174.600 0.035 0.000 1.007 62 S CA 0.588 58.840 58.200 0.086 0.000 1.212 62 S CB -0.187 63.132 63.200 0.198 0.000 1.741 62 S HN 0.565 nan 8.310 nan 0.000 0.689 63 T N -1.053 113.540 114.554 0.066 0.000 3.009 63 T HA 0.485 4.835 4.350 -0.000 0.000 0.267 63 T C 0.753 175.506 174.700 0.088 0.000 0.942 63 T CA 0.416 62.567 62.100 0.085 0.000 0.883 63 T CB 0.237 69.205 68.868 0.166 0.000 1.192 63 T HN 0.747 nan 8.240 nan 0.000 0.524 64 G N 0.314 109.131 108.800 0.027 0.000 2.434 64 G HA2 0.570 4.530 3.960 -0.000 0.000 0.330 64 G HA3 0.570 4.530 3.960 -0.000 0.000 0.330 64 G C -0.857 174.096 174.900 0.088 0.000 1.155 64 G CA -0.294 44.847 45.100 0.069 0.000 0.917 64 G HN 0.267 nan 8.290 nan 0.000 0.493 65 T N -0.810 113.822 114.554 0.131 0.000 2.676 65 T HA 0.423 4.773 4.350 -0.000 0.000 0.269 65 T C 0.804 175.632 174.700 0.214 0.000 0.952 65 T CA -0.527 61.692 62.100 0.198 0.000 1.040 65 T CB 0.792 69.728 68.868 0.113 0.000 1.352 65 T HN 0.675 nan 8.240 nan 0.000 0.554 66 W N 0.701 122.099 121.300 0.163 0.000 2.800 66 W HA 0.278 4.938 4.660 0.000 0.000 0.249 66 W C 0.316 176.813 176.519 -0.037 0.000 1.294 66 W CA 0.406 57.803 57.345 0.086 0.000 1.402 66 W CB -1.026 28.503 29.460 0.115 0.000 1.126 66 W HN 0.533 nan 8.180 nan 0.000 0.652 67 T N 0.721 114.839 114.554 -0.727 0.000 2.883 67 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 67 T C -0.485 173.991 174.700 -0.373 0.000 1.117 67 T CA -0.317 61.370 62.100 -0.687 0.000 1.006 67 T CB 1.910 69.992 68.868 -1.310 0.000 1.191 67 T HN -0.229 nan 8.240 nan 0.000 0.508 68 T N 2.467 116.910 114.554 -0.185 0.000 2.851 68 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 68 T C 0.111 174.869 174.700 0.096 0.000 0.977 68 T CA -0.363 61.733 62.100 -0.005 0.000 1.126 68 T CB 0.227 69.134 68.868 0.064 0.000 0.916 68 T HN 0.660 nan 8.240 nan 0.000 0.529 69 V N 3.142 123.077 119.914 0.034 0.000 2.581 69 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 69 V C 1.191 177.147 176.094 -0.230 0.000 1.041 69 V CA -1.155 61.083 62.300 -0.103 0.000 0.907 69 V CB 1.347 33.025 31.823 -0.242 0.000 0.994 69 V HN 1.055 nan 8.190 nan 0.000 0.442 70 W N 2.601 123.475 121.300 -0.710 0.000 2.402 70 W HA -0.108 4.552 4.660 -0.000 0.000 0.286 70 W C 1.457 177.745 176.519 -0.386 0.000 1.221 70 W CA 1.558 58.317 57.345 -0.976 0.000 1.257 70 W CB -1.621 26.910 29.460 -1.548 0.000 1.120 70 W HN 0.749 nan 8.180 nan 0.000 0.551 71 T N -0.973 112.918 114.554 -1.104 0.000 2.977 71 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 71 T C 1.097 175.569 174.700 -0.381 0.000 1.105 71 T CA 1.551 63.065 62.100 -0.977 0.000 1.116 71 T CB -0.612 67.597 68.868 -1.099 0.000 0.878 71 T HN -0.071 nan 8.240 nan 0.000 0.509 72 D N 2.116 122.370 120.400 -0.244 0.000 2.158 72 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 72 D C 2.333 178.612 176.300 -0.035 0.000 0.995 72 D CA 1.493 55.436 54.000 -0.096 0.000 0.846 72 D CB -0.910 39.871 40.800 -0.032 0.000 0.941 72 D HN 0.606 nan 8.370 nan 0.000 0.456 73 G N 0.088 108.888 108.800 -0.001 0.000 2.509 73 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 73 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 73 G C 1.647 176.575 174.900 0.047 0.000 1.124 73 G CA -0.005 45.126 45.100 0.050 0.000 0.776 73 G HN 0.272 nan 8.290 nan 0.000 0.547 74 L N -0.189 121.047 121.223 0.022 0.000 2.291 74 L HA 0.110 4.450 4.340 -0.000 0.000 0.214 74 L C 1.845 178.725 176.870 0.017 0.000 1.120 74 L CA 0.752 55.607 54.840 0.024 0.000 0.799 74 L CB -0.131 41.924 42.059 -0.006 0.000 0.925 74 L HN 0.274 nan 8.230 nan 0.000 0.446 75 T N -2.574 111.988 114.554 0.014 0.000 2.718 75 T HA 0.282 4.632 4.350 -0.000 0.000 0.267 75 T C -0.427 174.324 174.700 0.085 0.000 0.957 75 T CA -0.459 61.678 62.100 0.062 0.000 1.025 75 T CB 1.939 70.832 68.868 0.042 0.000 1.355 75 T HN -0.116 nan 8.240 nan 0.000 0.572 76 S N 1.464 117.257 115.700 0.156 0.000 2.667 76 S HA 0.385 4.855 4.470 -0.000 0.000 0.304 76 S C 0.818 175.476 174.600 0.095 0.000 1.135 76 S CA -0.721 57.525 58.200 0.076 0.000 1.125 76 S CB 0.381 63.581 63.200 0.001 0.000 0.996 76 S HN 0.568 nan 8.310 nan 0.000 0.474 77 L N 4.225 125.479 121.223 0.051 0.000 2.079 77 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 77 L C 1.850 178.695 176.870 -0.041 0.000 1.081 77 L CA 1.928 56.786 54.840 0.030 0.000 0.752 77 L CB -0.561 41.479 42.059 -0.031 0.000 0.896 77 L HN 0.618 nan 8.230 nan 0.000 0.433 78 D N -0.978 119.373 120.400 -0.082 0.000 2.158 78 D HA -0.245 4.395 4.640 -0.000 0.000 0.197 78 D C 2.327 178.536 176.300 -0.152 0.000 0.995 78 D CA 1.119 55.047 54.000 -0.120 0.000 0.846 78 D CB -0.074 40.669 40.800 -0.096 0.000 0.941 78 D HN 0.307 nan 8.370 nan 0.000 0.456 79 R N -0.970 119.402 120.500 -0.212 0.000 2.115 79 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 79 R C 1.434 177.459 176.300 -0.458 0.000 1.100 79 R CA 1.004 56.859 56.100 -0.408 0.000 0.980 79 R CB 0.066 29.963 30.300 -0.672 0.000 0.875 79 R HN 0.229 nan 8.270 nan 0.000 0.445 80 Y N 0.411 120.688 120.300 -0.038 0.000 2.498 80 Y HA 0.144 4.694 4.550 -0.000 0.000 0.259 80 Y C 0.165 176.059 175.900 -0.011 0.000 1.086 80 Y CA -0.253 57.830 58.100 -0.027 0.000 1.287 80 Y CB 0.197 38.639 38.460 -0.029 0.000 1.146 80 Y HN -0.075 nan 8.280 nan 0.000 0.523 81 K N 1.339 121.801 120.400 0.104 0.000 2.436 81 K HA 0.304 4.624 4.320 -0.000 0.000 0.275 81 K C 0.604 177.244 176.600 0.067 0.000 0.999 81 K CA 0.116 56.480 56.287 0.127 0.000 0.980 81 K CB 0.606 33.105 32.500 -0.001 0.000 0.919 81 K HN 0.140 nan 8.250 nan 0.000 0.484 82 G N 2.555 111.433 108.800 0.131 0.000 2.527 82 G HA2 0.213 4.173 3.960 -0.000 0.000 0.248 82 G HA3 0.213 4.173 3.960 -0.000 0.000 0.248 82 G C -0.802 174.078 174.900 -0.033 0.000 1.231 82 G CA -0.859 44.204 45.100 -0.062 0.000 0.838 82 G HN 0.657 nan 8.290 nan 0.000 0.570 83 R N 0.185 120.592 120.500 -0.154 0.000 2.502 83 R HA 0.275 4.615 4.340 -0.000 0.000 0.300 83 R C -0.965 175.369 176.300 0.057 0.000 0.984 83 R CA -0.625 55.427 56.100 -0.079 0.000 0.882 83 R CB 1.767 31.872 30.300 -0.325 0.000 1.180 83 R HN 0.543 nan 8.270 nan 0.000 0.444 84 C N 5.304 124.664 119.300 0.101 0.000 2.540 84 C HA 0.196 4.655 4.460 -0.000 0.000 0.377 84 C C 1.008 176.110 174.990 0.186 0.000 1.274 84 C CA -0.384 58.719 59.018 0.142 0.000 1.718 84 C CB -1.163 26.682 27.740 0.175 0.000 2.391 84 C HN 0.984 nan 8.230 nan 0.000 0.565 85 Y N 2.001 122.389 120.300 0.148 0.000 2.467 85 Y HA 0.543 5.093 4.550 0.000 0.000 0.250 85 Y C 0.168 176.139 175.900 0.119 0.000 1.155 85 Y CA -0.467 57.694 58.100 0.101 0.000 1.249 85 Y CB 0.014 38.588 38.460 0.191 0.000 1.146 85 Y HN 0.531 nan 8.280 nan 0.000 0.524 86 D N 0.480 120.822 120.400 -0.096 0.000 2.787 86 D HA 0.426 5.066 4.640 -0.000 0.000 0.215 86 D C -1.732 174.676 176.300 0.180 0.000 1.246 86 D CA -0.351 53.660 54.000 0.019 0.000 0.798 86 D CB 1.759 42.451 40.800 -0.180 0.000 1.649 86 D HN 0.178 nan 8.370 nan 0.000 0.507 87 I N 2.375 123.074 120.570 0.216 0.000 2.468 87 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 87 I C -0.284 175.974 176.117 0.235 0.000 1.039 87 I CA -0.608 60.819 61.300 0.212 0.000 1.074 87 I CB 1.914 39.969 38.000 0.092 0.000 1.228 87 I HN 0.157 nan 8.210 nan 0.000 0.436 88 E N 7.899 128.272 120.200 0.290 0.000 2.197 88 E HA 0.349 4.699 4.350 -0.000 0.000 0.281 88 E C -2.356 174.385 176.600 0.235 0.000 0.995 88 E CA -1.800 54.744 56.400 0.240 0.000 0.808 88 E CB 1.364 31.214 29.700 0.249 0.000 1.093 88 E HN 0.272 nan 8.360 nan 0.000 0.394 89 P HA 0.025 nan 4.420 nan 0.000 0.274 89 P C -0.514 176.767 177.300 -0.033 0.000 1.231 89 P CA -0.270 62.851 63.100 0.035 0.000 0.790 89 P CB 0.868 32.590 31.700 0.036 0.000 0.951 90 V N 4.691 124.522 119.914 -0.139 0.000 2.383 90 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 90 V C -1.759 174.291 176.094 -0.074 0.000 1.036 90 V CA -1.838 60.416 62.300 -0.077 0.000 0.889 90 V CB 0.686 32.463 31.823 -0.077 0.000 0.985 90 V HN 0.573 nan 8.190 nan 0.000 0.459 91 P HA 0.199 nan 4.420 nan 0.000 0.267 91 P C 0.857 178.138 177.300 -0.031 0.000 1.209 91 P CA 0.973 64.054 63.100 -0.032 0.000 0.763 91 P CB 0.926 32.614 31.700 -0.020 0.000 0.816 92 G N 1.829 110.610 108.800 -0.032 0.000 2.176 92 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.232 92 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.232 92 G C -0.181 174.698 174.900 -0.035 0.000 0.986 92 G CA -0.316 44.769 45.100 -0.025 0.000 0.643 92 G HN 0.565 nan 8.290 nan 0.000 0.522 93 E N 0.281 120.444 120.200 -0.062 0.000 2.256 93 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 93 E C -0.091 176.436 176.600 -0.120 0.000 0.877 93 E CA -0.323 56.028 56.400 -0.082 0.000 0.757 93 E CB 1.495 31.137 29.700 -0.098 0.000 1.183 93 E HN 0.260 nan 8.360 nan 0.000 0.418 94 D N 1.002 121.348 120.400 -0.089 0.000 2.234 94 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 94 D C 0.837 177.067 176.300 -0.116 0.000 0.962 94 D CA 0.652 54.605 54.000 -0.080 0.000 0.855 94 D CB 0.227 41.008 40.800 -0.032 0.000 0.951 94 D HN 0.166 nan 8.370 nan 0.000 0.500 95 N N -0.265 118.353 118.700 -0.137 0.000 2.387 95 N HA 0.098 4.838 4.740 -0.000 0.000 0.259 95 N C -1.274 174.148 175.510 -0.146 0.000 1.369 95 N CA -0.102 52.894 53.050 -0.091 0.000 0.867 95 N CB 0.458 38.957 38.487 0.019 0.000 1.341 95 N HN -0.038 nan 8.380 nan 0.000 0.495 96 Q N 0.253 119.829 119.800 -0.374 0.000 2.365 96 Q HA 0.426 4.766 4.340 -0.000 0.000 0.269 96 Q C -1.516 174.148 176.000 -0.560 0.000 1.061 96 Q CA -0.684 54.957 55.803 -0.270 0.000 0.816 96 Q CB 1.959 30.620 28.738 -0.129 0.000 1.325 96 Q HN 0.222 nan 8.270 nan 0.000 0.446 97 Y N 1.018 121.318 120.300 -0.001 0.000 2.504 97 Y HA 0.394 4.944 4.550 -0.000 0.000 0.344 97 Y C -0.451 175.441 175.900 -0.014 0.000 1.023 97 Y CA -1.087 57.013 58.100 -0.000 0.000 1.020 97 Y CB 1.382 39.834 38.460 -0.014 0.000 1.282 97 Y HN 0.422 nan 8.280 nan 0.000 0.454 98 I N 2.858 123.515 120.570 0.144 0.000 2.301 98 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 98 I C 0.201 176.296 176.117 -0.037 0.000 1.046 98 I CA -0.602 60.694 61.300 -0.006 0.000 1.282 98 I CB 0.293 38.279 38.000 -0.024 0.000 1.409 98 I HN 0.703 nan 8.210 nan 0.000 0.484 99 A N 7.575 130.345 122.820 -0.083 0.000 2.274 99 A HA 0.614 4.934 4.320 -0.000 0.000 0.309 99 A C -1.118 176.386 177.584 -0.134 0.000 1.226 99 A CA -0.364 51.650 52.037 -0.039 0.000 0.853 99 A CB 0.255 19.242 19.000 -0.021 0.000 1.146 99 A HN 0.531 nan 8.150 nan 0.000 0.518 100 Y N 1.593 121.837 120.300 -0.093 0.000 2.328 100 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 100 Y C 0.116 175.865 175.900 -0.251 0.000 1.008 100 Y CA -0.373 57.596 58.100 -0.217 0.000 1.129 100 Y CB 1.818 39.913 38.460 -0.609 0.000 1.185 100 Y HN 0.390 nan 8.280 nan 0.000 0.476 101 V N 2.990 123.022 119.914 0.197 0.000 2.588 101 V HA 0.790 4.910 4.120 -0.000 0.000 0.304 101 V C -0.396 175.815 176.094 0.195 0.000 1.042 101 V CA -1.089 61.293 62.300 0.138 0.000 0.877 101 V CB 1.638 33.474 31.823 0.021 0.000 0.996 101 V HN 0.849 nan 8.190 nan 0.000 0.425 102 A N 4.239 127.146 122.820 0.145 0.000 2.304 102 A HA 0.885 5.205 4.320 -0.000 0.000 0.323 102 A C -1.277 176.199 177.584 -0.179 0.000 1.195 102 A CA -0.322 51.761 52.037 0.076 0.000 0.826 102 A CB 0.573 19.663 19.000 0.150 0.000 1.184 102 A HN 0.720 nan 8.150 nan 0.000 0.496 106 D N 1.624 122.109 120.400 0.141 0.000 2.265 106 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 106 D C 2.006 178.340 176.300 0.056 0.000 0.977 106 D CA 1.308 55.391 54.000 0.139 0.000 0.871 106 D CB 0.013 40.950 40.800 0.228 0.000 0.925 106 D HN 0.433 nan 8.370 nan 0.000 0.485 107 L N -0.894 120.271 121.223 -0.097 0.000 2.395 107 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 107 L C 0.127 176.641 176.870 -0.593 0.000 1.130 107 L CA 0.285 54.870 54.840 -0.426 0.000 0.826 107 L CB -0.101 41.531 42.059 -0.712 0.000 0.941 107 L HN -0.097 nan 8.230 nan 0.000 0.451 108 F N -0.398 119.511 119.950 -0.068 0.000 2.480 108 F HA 0.299 4.826 4.527 -0.000 0.000 0.329 108 F C 0.638 176.464 175.800 0.043 0.000 1.091 108 F CA -1.154 56.801 58.000 -0.075 0.000 0.972 108 F CB 1.052 39.837 39.000 -0.358 0.000 1.150 108 F HN -0.188 nan 8.300 nan 0.000 0.467 109 E N 1.885 122.244 120.200 0.265 0.000 2.324 109 E HA 0.102 4.452 4.350 -0.000 0.000 0.271 109 E C -0.750 175.989 176.600 0.231 0.000 1.028 109 E CA -0.512 55.999 56.400 0.186 0.000 0.890 109 E CB 0.540 30.306 29.700 0.110 0.000 1.004 109 E HN 0.507 nan 8.360 nan 0.000 0.431 110 E N 2.527 122.797 120.200 0.117 0.000 2.465 110 E HA 0.165 4.515 4.350 -0.000 0.000 0.260 110 E C 0.903 177.284 176.600 -0.365 0.000 0.980 110 E CA 1.333 57.695 56.400 -0.064 0.000 0.927 110 E CB 0.575 30.241 29.700 -0.058 0.000 0.934 110 E HN 0.810 nan 8.360 nan 0.000 0.459 111 G N 2.507 110.682 108.800 -1.041 0.000 2.162 111 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 111 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 111 G C 0.360 174.875 174.900 -0.643 0.000 0.976 111 G CA 0.436 44.773 45.100 -1.271 0.000 0.655 111 G HN 0.553 nan 8.290 nan 0.000 0.533 112 S N -0.330 115.214 115.700 -0.260 0.000 2.577 112 S HA 0.542 5.012 4.470 -0.000 0.000 0.294 112 S C 1.506 176.288 174.600 0.303 0.000 1.161 112 S CA 0.141 58.411 58.200 0.116 0.000 1.143 112 S CB 1.201 64.458 63.200 0.095 0.000 0.991 112 S HN 0.557 nan 8.310 nan 0.000 0.475 113 V N 4.703 124.779 119.914 0.270 0.000 2.343 113 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 113 V C 2.601 178.598 176.094 -0.161 0.000 1.051 113 V CA 2.498 64.764 62.300 -0.056 0.000 1.036 113 V CB -1.061 30.453 31.823 -0.515 0.000 0.654 113 V HN 0.835 nan 8.190 nan 0.000 0.451 114 T N 0.199 114.698 114.554 -0.092 0.000 2.624 114 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 114 T C 1.921 176.693 174.700 0.120 0.000 1.041 114 T CA 2.127 64.238 62.100 0.018 0.000 1.159 114 T CB -0.533 68.390 68.868 0.091 0.000 0.863 114 T HN 0.592 nan 8.240 nan 0.000 0.434 115 N N 0.492 119.286 118.700 0.157 0.000 2.142 115 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 115 N C 2.124 177.800 175.510 0.277 0.000 1.023 115 N CA 1.239 54.404 53.050 0.192 0.000 0.852 115 N CB -0.244 38.356 38.487 0.188 0.000 0.998 115 N HN 0.424 nan 8.380 nan 0.000 0.424 116 M N -0.301 119.517 119.600 0.362 0.000 2.080 116 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 116 M C 1.545 178.017 176.300 0.285 0.000 1.068 116 M CA 1.577 57.108 55.300 0.386 0.000 1.109 116 M CB -0.198 32.560 32.600 0.263 0.000 1.342 116 M HN 0.029 nan 8.290 nan 0.000 0.405 117 F N 0.546 120.504 119.950 0.013 0.000 2.171 117 F HA -0.158 4.368 4.527 -0.000 0.000 0.300 117 F C 2.508 178.338 175.800 0.050 0.000 1.090 117 F CA 1.842 59.843 58.000 0.002 0.000 1.293 117 F CB -1.174 37.803 39.000 -0.038 0.000 1.013 117 F HN 0.187 nan 8.300 nan 0.000 0.486 118 T N -1.203 113.496 114.554 0.241 0.000 2.720 118 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 118 T C 2.337 177.100 174.700 0.105 0.000 1.037 118 T CA 1.693 63.887 62.100 0.156 0.000 1.144 118 T CB -0.412 68.531 68.868 0.124 0.000 0.864 118 T HN 0.151 nan 8.240 nan 0.000 0.444 119 S N 0.823 116.570 115.700 0.079 0.000 2.329 119 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 119 S C 2.066 176.678 174.600 0.020 0.000 1.031 119 S CA 0.841 59.043 58.200 0.004 0.000 0.985 119 S CB -0.327 62.806 63.200 -0.112 0.000 0.917 119 S HN 0.403 nan 8.310 nan 0.000 0.441 120 I N 1.500 122.065 120.570 -0.008 0.000 2.394 120 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 120 I C 1.638 177.900 176.117 0.241 0.000 1.136 120 I CA 1.003 62.325 61.300 0.037 0.000 1.425 120 I CB -0.122 37.804 38.000 -0.123 0.000 1.079 120 I HN 0.261 nan 8.210 nan 0.000 0.425 121 V N -3.019 116.986 119.914 0.151 0.000 3.253 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.320 121 V C 1.630 177.841 176.094 0.195 0.000 1.442 121 V CA 0.274 62.724 62.300 0.250 0.000 1.097 121 V CB -0.363 31.421 31.823 -0.065 0.000 1.008 121 V HN 0.222 nan 8.190 nan 0.000 0.463 122 G N 1.895 110.800 108.800 0.175 0.000 2.511 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 122 G C 1.208 176.212 174.900 0.175 0.000 1.218 122 G CA 1.512 46.701 45.100 0.149 0.000 0.788 122 G HN 0.552 nan 8.290 nan 0.000 0.560 123 N N -0.702 118.123 118.700 0.209 0.000 2.360 123 N HA 0.006 4.746 4.740 -0.000 0.000 0.211 123 N C 2.240 177.955 175.510 0.341 0.000 1.147 123 N CA 0.869 54.067 53.050 0.247 0.000 0.866 123 N CB 0.305 38.937 38.487 0.241 0.000 1.206 123 N HN 0.272 nan 8.380 nan 0.000 0.478 124 V N -1.056 119.001 119.914 0.237 0.000 2.720 124 V HA -0.055 4.064 4.120 -0.000 0.000 0.256 124 V C 1.581 177.716 176.094 0.069 0.000 1.082 124 V CA 1.303 63.612 62.300 0.014 0.000 1.101 124 V CB -1.181 30.422 31.823 -0.367 0.000 0.693 124 V HN -0.058 nan 8.190 nan 0.000 0.479 125 F N 2.366 122.369 119.950 0.088 0.000 2.699 125 F HA 0.322 4.849 4.527 -0.000 0.000 0.298 125 F C 2.270 178.196 175.800 0.210 0.000 1.154 125 F CA 1.001 59.081 58.000 0.134 0.000 1.457 125 F CB -0.609 38.460 39.000 0.116 0.000 1.106 125 F HN 0.341 nan 8.300 nan 0.000 0.585 126 G N -1.706 107.307 108.800 0.355 0.000 3.159 126 G HA2 0.044 4.004 3.960 -0.000 0.000 0.232 126 G HA3 0.044 4.004 3.960 -0.000 0.000 0.232 126 G C 0.134 175.126 174.900 0.152 0.000 1.116 126 G CA -0.196 45.036 45.100 0.219 0.000 0.767 126 G HN 0.022 nan 8.290 nan 0.000 0.547 127 F N 1.550 121.509 119.950 0.016 0.000 2.578 127 F HA 0.211 4.738 4.527 -0.000 0.000 0.376 127 F C 1.755 177.547 175.800 -0.013 0.000 1.085 127 F CA 0.142 58.131 58.000 -0.018 0.000 1.260 127 F CB 1.150 40.110 39.000 -0.067 0.000 1.095 127 F HN -0.054 nan 8.300 nan 0.000 0.573 128 K N 2.701 123.114 120.400 0.021 0.000 2.152 128 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 128 K C 1.913 178.555 176.600 0.070 0.000 1.048 128 K CA 1.284 57.583 56.287 0.020 0.000 0.933 128 K CB -0.144 32.335 32.500 -0.036 0.000 0.721 128 K HN 0.705 nan 8.250 nan 0.000 0.447 129 A N 1.085 123.987 122.820 0.136 0.000 2.209 129 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 129 A C 0.672 178.295 177.584 0.064 0.000 1.158 129 A CA 0.443 52.544 52.037 0.108 0.000 0.742 129 A CB -0.464 18.626 19.000 0.150 0.000 0.790 129 A HN 0.231 nan 8.150 nan 0.000 0.472 130 L N -5.822 115.444 121.223 0.071 0.000 2.341 130 L HA 0.683 5.023 4.340 -0.000 0.000 0.267 130 L C 0.560 177.462 176.870 0.053 0.000 1.009 130 L CA -0.792 54.069 54.840 0.035 0.000 0.819 130 L CB 1.334 43.381 42.059 -0.020 0.000 1.323 130 L HN -0.032 nan 8.230 nan 0.000 0.425 131 R N 1.141 121.671 120.500 0.050 0.000 2.206 131 R HA 0.688 5.028 4.340 -0.000 0.000 0.198 131 R C -0.079 176.267 176.300 0.076 0.000 0.986 131 R CA 0.622 56.752 56.100 0.050 0.000 1.029 131 R CB 0.513 30.837 30.300 0.041 0.000 0.966 131 R HN 0.848 nan 8.270 nan 0.000 0.487 132 A N 0.806 123.700 122.820 0.123 0.000 2.594 132 A HA 0.584 4.904 4.320 -0.000 0.000 0.296 132 A C -2.101 175.594 177.584 0.186 0.000 1.061 132 A CA -0.635 51.566 52.037 0.273 0.000 0.689 132 A CB 1.587 20.717 19.000 0.217 0.000 1.280 132 A HN 0.048 nan 8.150 nan 0.000 0.406 133 L N 0.795 122.140 121.223 0.203 0.000 2.493 133 L HA 0.800 5.140 4.340 -0.000 0.000 0.265 133 L C -0.661 176.131 176.870 -0.129 0.000 0.954 133 L CA -0.107 54.630 54.840 -0.171 0.000 0.844 133 L CB 1.939 43.620 42.059 -0.631 0.000 1.302 133 L HN 0.828 nan 8.230 nan 0.000 0.405 134 R N 4.238 124.750 120.500 0.020 0.000 2.514 134 R HA 0.516 4.856 4.340 -0.000 0.000 0.296 134 R C -1.744 174.634 176.300 0.129 0.000 1.012 134 R CA -0.901 55.289 56.100 0.150 0.000 0.897 134 R CB 1.633 31.993 30.300 0.100 0.000 1.184 134 R HN 0.676 nan 8.270 nan 0.000 0.440 135 L N 4.789 126.129 121.223 0.195 0.000 2.385 135 L HA 0.171 4.511 4.340 -0.000 0.000 0.281 135 L C 0.802 177.577 176.870 -0.159 0.000 1.106 135 L CA 0.678 55.446 54.840 -0.120 0.000 0.856 135 L CB 0.892 42.876 42.059 -0.125 0.000 1.186 135 L HN 0.704 nan 8.230 nan 0.000 0.453 136 E N 2.326 122.327 120.200 -0.332 0.000 2.190 136 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 136 E C -0.163 176.220 176.600 -0.361 0.000 0.978 136 E CA 0.485 56.650 56.400 -0.390 0.000 0.839 136 E CB 0.427 29.627 29.700 -0.835 0.000 0.787 136 E HN 0.684 nan 8.360 nan 0.000 0.473 137 D N -1.153 119.036 120.400 -0.351 0.000 2.653 137 D HA 0.408 5.048 4.640 -0.000 0.000 0.258 137 D C -1.559 174.788 176.300 0.077 0.000 1.252 137 D CA -0.470 53.480 54.000 -0.084 0.000 0.777 137 D CB 1.403 42.181 40.800 -0.038 0.000 1.339 137 D HN -0.154 nan 8.370 nan 0.000 0.422 138 L N 1.235 122.541 121.223 0.138 0.000 2.455 138 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 138 L C -0.445 176.359 176.870 -0.110 0.000 0.968 138 L CA -0.862 53.959 54.840 -0.032 0.000 0.827 138 L CB 2.321 44.303 42.059 -0.127 0.000 1.317 138 L HN 0.197 nan 8.230 nan 0.000 0.407 139 R N 4.393 124.601 120.500 -0.487 0.000 2.204 139 R HA 0.373 4.713 4.340 -0.000 0.000 0.341 139 R C -0.864 175.232 176.300 -0.339 0.000 1.035 139 R CA -0.649 55.173 56.100 -0.464 0.000 0.887 139 R CB 0.423 30.272 30.300 -0.751 0.000 1.114 139 R HN 0.426 nan 8.270 nan 0.000 0.473 140 I N 7.617 127.994 120.570 -0.322 0.000 2.322 140 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 140 I C -1.946 174.030 176.117 -0.234 0.000 1.060 140 I CA -2.790 58.352 61.300 -0.263 0.000 1.309 140 I CB 0.814 38.626 38.000 -0.314 0.000 1.415 140 I HN 0.237 nan 8.210 nan 0.000 0.492 141 P HA 0.229 nan 4.420 nan 0.000 0.275 141 P C -2.237 175.054 177.300 -0.015 0.000 1.228 141 P CA -1.515 61.542 63.100 -0.072 0.000 0.786 141 P CB 0.431 32.114 31.700 -0.028 0.000 0.927 142 P HA -0.232 nan 4.420 nan 0.000 0.216 142 P C 1.485 178.831 177.300 0.076 0.000 1.154 142 P CA 2.348 65.468 63.100 0.034 0.000 0.865 142 P CB -0.471 31.254 31.700 0.041 0.000 0.789 143 A N -2.266 120.604 122.820 0.083 0.000 2.019 143 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 143 A C 2.193 179.892 177.584 0.192 0.000 1.164 143 A CA 1.381 53.485 52.037 0.112 0.000 0.644 143 A CB -1.601 17.455 19.000 0.093 0.000 0.805 143 A HN 0.160 nan 8.150 nan 0.000 0.449 144 Y N -0.060 120.268 120.300 0.047 0.000 2.301 144 Y HA -0.007 4.543 4.550 -0.000 0.000 0.295 144 Y C 2.384 178.425 175.900 0.236 0.000 1.119 144 Y CA 0.942 59.102 58.100 0.101 0.000 1.162 144 Y CB -0.351 38.130 38.460 0.035 0.000 1.046 144 Y HN 0.043 nan 8.280 nan 0.000 0.538 145 V N 0.911 120.909 119.914 0.141 0.000 2.317 145 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 145 V C 2.232 178.443 176.094 0.195 0.000 1.065 145 V CA 2.169 64.549 62.300 0.134 0.000 1.049 145 V CB -0.559 31.322 31.823 0.096 0.000 0.651 145 V HN 0.260 nan 8.190 nan 0.000 0.450 146 K N 0.486 120.964 120.400 0.129 0.000 2.442 146 K HA -0.069 4.251 4.320 -0.000 0.000 0.198 146 K C 2.075 178.701 176.600 0.043 0.000 1.042 146 K CA 1.476 57.819 56.287 0.092 0.000 0.958 146 K CB -0.696 31.847 32.500 0.072 0.000 0.766 146 K HN 0.778 nan 8.250 nan 0.000 0.474 147 T N -2.071 112.472 114.554 -0.018 0.000 3.113 147 T HA 0.071 4.421 4.350 -0.000 0.000 0.256 147 T C 0.578 175.072 174.700 -0.343 0.000 1.131 147 T CA -0.043 61.937 62.100 -0.199 0.000 1.074 147 T CB -0.238 68.438 68.868 -0.320 0.000 0.944 147 T HN -0.150 nan 8.240 nan 0.000 0.516 148 F N 0.512 120.385 119.950 -0.129 0.000 2.421 148 F HA 0.516 5.043 4.527 -0.000 0.000 0.337 148 F C 1.354 177.117 175.800 -0.061 0.000 1.105 148 F CA -1.249 56.686 58.000 -0.109 0.000 1.049 148 F CB 1.603 40.525 39.000 -0.130 0.000 1.139 148 F HN -0.267 nan 8.300 nan 0.000 0.479 149 V N 2.336 122.313 119.914 0.106 0.000 2.343 149 V HA 0.000 4.120 4.120 -0.000 0.000 0.247 149 V C 1.350 177.476 176.094 0.053 0.000 1.051 149 V CA 1.547 63.877 62.300 0.050 0.000 1.036 149 V CB -1.321 30.512 31.823 0.017 0.000 0.654 149 V HN 1.153 nan 8.190 nan 0.000 0.451 153 H N -0.800 118.313 119.070 0.071 0.000 1.955 153 H HA 0.475 5.031 4.556 -0.000 0.000 0.196 153 H C 1.051 176.411 175.328 0.053 0.000 0.891 153 H CA 1.114 57.227 56.048 0.109 0.000 1.001 153 H CB 0.490 30.418 29.762 0.278 0.000 1.195 153 H HN 0.296 nan 8.280 nan 0.000 0.384 154 G N 1.241 110.119 108.800 0.130 0.000 2.756 154 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.678 154 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.678 154 G C 0.783 175.703 174.900 0.032 0.000 1.349 154 G CA -0.007 45.114 45.100 0.035 0.000 0.847 154 G HN 0.213 nan 8.290 nan 0.000 0.548 155 I N 0.099 120.670 120.570 0.001 0.000 2.163 155 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 155 I C 2.987 179.122 176.117 0.029 0.000 1.085 155 I CA 2.323 63.621 61.300 -0.004 0.000 1.347 155 I CB -0.303 37.692 38.000 -0.008 0.000 1.044 155 I HN 0.601 nan 8.210 nan 0.000 0.408 156 Q N 0.118 119.953 119.800 0.058 0.000 2.050 156 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 156 Q C 2.308 178.381 176.000 0.120 0.000 0.980 156 Q CA 1.486 57.346 55.803 0.094 0.000 0.840 156 Q CB -0.621 28.170 28.738 0.087 0.000 0.898 156 Q HN 0.338 nan 8.270 nan 0.000 0.424 157 V N 0.807 120.800 119.914 0.131 0.000 2.407 157 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 157 V C 2.206 178.420 176.094 0.199 0.000 1.055 157 V CA 2.015 64.426 62.300 0.184 0.000 1.049 157 V CB -0.545 31.428 31.823 0.251 0.000 0.662 157 V HN 0.450 nan 8.190 nan 0.000 0.455 158 E N 0.333 120.590 120.200 0.095 0.000 2.051 158 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 158 E C 2.503 179.087 176.600 -0.027 0.000 0.991 158 E CA 1.352 57.673 56.400 -0.131 0.000 0.799 158 E CB -0.063 29.348 29.700 -0.480 0.000 0.748 158 E HN 0.510 nan 8.360 nan 0.000 0.449 159 R N 0.393 120.873 120.500 -0.033 0.000 2.105 159 R HA -0.143 4.196 4.340 -0.000 0.000 0.239 159 R C 2.007 178.223 176.300 -0.140 0.000 1.135 159 R CA 1.560 57.584 56.100 -0.126 0.000 0.967 159 R CB -0.187 30.072 30.300 -0.068 0.000 0.861 159 R HN 0.263 nan 8.270 nan 0.000 0.442 160 D N 0.437 120.896 120.400 0.099 0.000 2.117 160 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 160 D C 1.670 178.051 176.300 0.134 0.000 0.982 160 D CA 1.263 55.377 54.000 0.190 0.000 0.828 160 D CB 0.006 40.931 40.800 0.208 0.000 0.967 160 D HN 0.193 nan 8.370 nan 0.000 0.464 161 K N -0.017 120.481 120.400 0.163 0.000 2.155 161 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 161 K C 2.092 178.776 176.600 0.141 0.000 1.052 161 K CA 0.398 56.779 56.287 0.156 0.000 0.948 161 K CB 0.106 32.715 32.500 0.182 0.000 0.728 161 K HN 0.128 nan 8.250 nan 0.000 0.448 162 L N 0.408 121.715 121.223 0.140 0.000 2.418 162 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 162 L C 0.609 177.445 176.870 -0.056 0.000 1.125 162 L CA 0.102 54.986 54.840 0.075 0.000 0.835 162 L CB -0.378 41.727 42.059 0.076 0.000 0.953 162 L HN 0.375 nan 8.230 nan 0.000 0.454 163 N N 1.303 119.917 118.700 -0.143 0.000 2.758 163 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 163 N C -0.576 174.707 175.510 -0.380 0.000 1.076 163 N CA 0.419 53.352 53.050 -0.194 0.000 0.696 163 N CB -0.399 38.097 38.487 0.015 0.000 0.979 163 N HN 0.377 nan 8.380 nan 0.000 0.550 164 K N 1.433 121.429 120.400 -0.674 0.000 2.413 164 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 164 K C -1.386 174.827 176.600 -0.645 0.000 0.946 164 K CA -0.355 55.648 56.287 -0.474 0.000 0.823 164 K CB 1.100 33.448 32.500 -0.254 0.000 1.109 164 K HN 0.107 nan 8.250 nan 0.000 0.427 165 Y N -0.678 119.629 120.300 0.012 0.000 2.588 165 Y HA 0.442 4.992 4.550 -0.000 0.000 0.343 165 Y C 1.041 176.946 175.900 0.008 0.000 1.065 165 Y CA -0.731 57.377 58.100 0.013 0.000 1.038 165 Y CB 2.499 40.969 38.460 0.016 0.000 1.297 165 Y HN 0.751 nan 8.280 nan 0.000 0.467 166 G N 1.241 110.148 108.800 0.179 0.000 2.157 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 166 G C -0.207 174.730 174.900 0.062 0.000 0.979 166 G CA 0.233 45.395 45.100 0.103 0.000 0.650 166 G HN 0.913 nan 8.290 nan 0.000 0.529 167 R N -1.395 119.136 120.500 0.051 0.000 2.712 167 R HA 0.625 4.965 4.340 -0.000 0.000 0.272 167 R C 0.382 176.696 176.300 0.023 0.000 1.032 167 R CA -0.516 55.603 56.100 0.033 0.000 0.874 167 R CB 0.111 30.423 30.300 0.020 0.000 1.256 167 R HN 1.004 nan 8.270 nan 0.000 0.468 168 G N 1.297 110.112 108.800 0.025 0.000 2.554 168 G HA2 0.337 4.297 3.960 -0.000 0.000 0.238 168 G HA3 0.337 4.297 3.960 -0.000 0.000 0.238 168 G C -0.123 174.778 174.900 0.001 0.000 1.259 168 G CA -0.783 44.325 45.100 0.013 0.000 0.843 168 G HN 0.383 nan 8.290 nan 0.000 0.582 169 L N 0.149 121.369 121.223 -0.006 0.000 2.418 169 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 169 L C 0.224 177.120 176.870 0.043 0.000 1.143 169 L CA -0.501 54.342 54.840 0.006 0.000 0.809 169 L CB 0.990 43.093 42.059 0.074 0.000 1.124 169 L HN 0.221 nan 8.230 nan 0.000 0.456 170 L N 1.322 122.567 121.223 0.037 0.000 2.333 170 L HA 0.699 5.039 4.340 -0.000 0.000 0.280 170 L C 0.243 177.181 176.870 0.114 0.000 1.004 170 L CA -0.261 54.636 54.840 0.094 0.000 0.820 170 L CB 1.772 43.866 42.059 0.059 0.000 1.247 170 L HN 0.730 nan 8.230 nan 0.000 0.416 171 G N 0.890 109.777 108.800 0.144 0.000 3.042 171 G HA2 0.653 4.613 3.960 -0.000 0.000 0.278 171 G HA3 0.653 4.613 3.960 -0.000 0.000 0.278 171 G C -1.825 173.105 174.900 0.050 0.000 1.371 171 G CA -0.534 44.621 45.100 0.091 0.000 1.009 171 G HN 0.683 nan 8.290 nan 0.000 0.523 172 C N -0.144 119.128 119.300 -0.046 0.000 3.135 172 C HA 0.609 5.069 4.460 -0.000 0.000 0.428 172 C C -0.285 174.660 174.990 -0.076 0.000 0.972 172 C CA -0.503 58.505 59.018 -0.017 0.000 1.218 172 C CB 0.384 28.139 27.740 0.025 0.000 1.595 172 C HN 0.843 nan 8.230 nan 0.000 0.576 173 T N 7.124 121.658 114.554 -0.034 0.000 2.794 173 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 173 T C 0.593 175.287 174.700 -0.009 0.000 0.949 173 T CA -0.186 61.905 62.100 -0.015 0.000 1.101 173 T CB 0.279 69.169 68.868 0.038 0.000 0.905 173 T HN 0.578 nan 8.240 nan 0.000 0.516 174 I N 4.199 124.751 120.570 -0.030 0.000 2.648 174 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 174 I C 0.720 176.807 176.117 -0.049 0.000 1.153 174 I CA 0.178 61.399 61.300 -0.131 0.000 1.426 174 I CB -0.046 37.658 38.000 -0.494 0.000 1.381 174 I HN 0.461 nan 8.210 nan 0.000 0.571 175 K N 6.623 126.996 120.400 -0.045 0.000 2.395 175 K HA 0.575 4.895 4.320 -0.000 0.000 0.247 175 K C -2.414 174.186 176.600 -0.001 0.000 0.973 175 K CA -1.641 54.651 56.287 0.009 0.000 0.828 175 K CB 1.360 33.880 32.500 0.033 0.000 1.272 175 K HN 0.288 nan 8.250 nan 0.000 0.439 176 P HA 0.104 nan 4.420 nan 0.000 0.269 176 P C 0.319 177.648 177.300 0.048 0.000 1.217 176 P CA -0.106 63.007 63.100 0.021 0.000 0.783 176 P CB 0.817 32.512 31.700 -0.008 0.000 0.898 177 K N 0.195 120.624 120.400 0.048 0.000 2.034 177 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 177 K C 0.806 177.471 176.600 0.109 0.000 1.051 177 K CA 1.342 57.678 56.287 0.081 0.000 0.931 177 K CB -0.322 32.210 32.500 0.052 0.000 0.715 177 K HN 0.401 nan 8.250 nan 0.000 0.446 178 L N -2.228 118.993 121.223 -0.003 0.000 2.333 178 L HA 0.421 4.761 4.340 -0.000 0.000 0.263 178 L C 0.774 177.336 176.870 -0.513 0.000 1.014 178 L CA -0.306 54.427 54.840 -0.177 0.000 0.820 178 L CB 2.237 44.226 42.059 -0.117 0.000 1.352 178 L HN 0.483 nan 8.230 nan 0.000 0.421 179 G N 0.934 108.950 108.800 -1.306 0.000 2.253 179 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 179 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 179 G C -0.157 174.531 174.900 -0.352 0.000 0.997 179 G CA -0.589 43.956 45.100 -0.926 0.000 0.640 179 G HN 0.309 nan 8.290 nan 0.000 0.496 180 L N 2.615 123.798 121.223 -0.066 0.000 2.371 180 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 180 L C 1.522 178.588 176.870 0.326 0.000 1.124 180 L CA 0.012 54.955 54.840 0.171 0.000 0.816 180 L CB 1.390 43.614 42.059 0.276 0.000 1.129 180 L HN 0.481 nan 8.230 nan 0.000 0.448 181 S N 1.904 117.739 115.700 0.225 0.000 2.600 181 S HA 0.254 4.724 4.470 -0.000 0.000 0.265 181 S C 1.110 175.823 174.600 0.188 0.000 1.325 181 S CA -0.145 58.174 58.200 0.198 0.000 1.002 181 S CB 1.523 64.780 63.200 0.095 0.000 0.921 181 S HN 0.709 nan 8.310 nan 0.000 0.554 182 A N 1.668 124.579 122.820 0.153 0.000 1.883 182 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 182 A C 2.129 179.731 177.584 0.029 0.000 1.186 182 A CA 2.163 54.319 52.037 0.198 0.000 0.624 182 A CB -1.127 18.073 19.000 0.334 0.000 0.822 182 A HN 0.970 nan 8.150 nan 0.000 0.444 183 K N 0.004 120.190 120.400 -0.357 0.000 2.057 183 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 183 K C 1.682 178.092 176.600 -0.316 0.000 1.049 183 K CA 1.857 57.635 56.287 -0.850 0.000 0.931 183 K CB -0.258 31.753 32.500 -0.814 0.000 0.714 183 K HN 0.417 nan 8.250 nan 0.000 0.440 184 N N -0.461 118.174 118.700 -0.109 0.000 2.244 184 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 184 N C 1.481 177.016 175.510 0.042 0.000 1.016 184 N CA 0.943 53.982 53.050 -0.019 0.000 0.866 184 N CB -0.301 38.197 38.487 0.019 0.000 0.980 184 N HN 0.253 nan 8.380 nan 0.000 0.430 185 Y N 1.236 121.533 120.300 -0.004 0.000 2.128 185 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 185 Y C 2.448 178.355 175.900 0.012 0.000 1.154 185 Y CA 1.882 60.005 58.100 0.037 0.000 1.149 185 Y CB -0.622 37.889 38.460 0.084 0.000 0.976 185 Y HN 0.073 nan 8.280 nan 0.000 0.505 186 G N -0.772 108.122 108.800 0.158 0.000 2.422 186 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 186 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 186 G C 1.731 176.682 174.900 0.086 0.000 1.140 186 G CA 0.758 45.928 45.100 0.118 0.000 0.775 186 G HN 0.336 nan 8.290 nan 0.000 0.545 187 R N 0.550 121.074 120.500 0.039 0.000 2.070 187 R HA 0.025 4.365 4.340 -0.000 0.000 0.233 187 R C 2.812 179.156 176.300 0.073 0.000 1.137 187 R CA 1.629 57.772 56.100 0.071 0.000 0.945 187 R CB -0.457 29.851 30.300 0.013 0.000 0.845 187 R HN 0.238 nan 8.270 nan 0.000 0.430 188 A N 0.335 123.152 122.820 -0.005 0.000 1.933 188 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 188 A C 2.291 179.850 177.584 -0.042 0.000 1.175 188 A CA 1.554 53.562 52.037 -0.048 0.000 0.628 188 A CB -0.521 18.403 19.000 -0.127 0.000 0.814 188 A HN 0.251 nan 8.150 nan 0.000 0.444 189 V N -1.146 118.753 119.914 -0.026 0.000 2.261 189 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 189 V C 2.386 178.514 176.094 0.056 0.000 1.047 189 V CA 2.178 64.488 62.300 0.016 0.000 1.015 189 V CB -1.052 30.767 31.823 -0.007 0.000 0.642 189 V HN 0.751 nan 8.190 nan 0.000 0.446 190 Y N 1.529 121.824 120.300 -0.009 0.000 2.128 190 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 190 Y C 2.529 178.430 175.900 0.000 0.000 1.154 190 Y CA 2.000 60.101 58.100 0.003 0.000 1.149 190 Y CB -0.355 38.112 38.460 0.012 0.000 0.976 190 Y HN 0.297 nan 8.280 nan 0.000 0.505 191 E N -0.548 119.457 120.200 -0.325 0.000 2.150 191 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 191 E C 2.424 178.873 176.600 -0.251 0.000 0.985 191 E CA 1.367 57.530 56.400 -0.396 0.000 0.814 191 E CB -0.760 28.837 29.700 -0.172 0.000 0.752 191 E HN 0.577 nan 8.360 nan 0.000 0.466 192 C N 0.623 119.838 119.300 -0.142 0.000 2.466 192 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 192 C C 2.836 177.766 174.990 -0.099 0.000 1.288 192 C CA 0.136 59.098 59.018 -0.092 0.000 1.722 192 C CB -1.084 26.630 27.740 -0.042 0.000 2.017 192 C HN 0.330 nan 8.230 nan 0.000 0.488 193 L N 1.413 122.581 121.223 -0.091 0.000 2.093 193 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 193 L C 2.961 179.775 176.870 -0.093 0.000 1.085 193 L CA 1.579 56.381 54.840 -0.063 0.000 0.755 193 L CB -0.690 41.367 42.059 -0.003 0.000 0.904 193 L HN 0.458 nan 8.230 nan 0.000 0.435 194 R N 0.441 120.836 120.500 -0.175 0.000 2.189 194 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 194 R C 1.827 178.052 176.300 -0.126 0.000 1.092 194 R CA 1.309 57.310 56.100 -0.166 0.000 0.989 194 R CB -0.628 29.465 30.300 -0.345 0.000 0.876 194 R HN 0.253 nan 8.270 nan 0.000 0.457 195 G N -0.695 108.025 108.800 -0.134 0.000 2.880 195 G HA2 0.270 4.230 3.960 -0.000 0.000 0.209 195 G HA3 0.270 4.230 3.960 -0.000 0.000 0.209 195 G C 0.858 175.711 174.900 -0.079 0.000 1.157 195 G CA 0.246 45.284 45.100 -0.104 0.000 0.779 195 G HN 0.573 nan 8.290 nan 0.000 0.539 196 G N -0.724 108.032 108.800 -0.074 0.000 2.370 196 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.174 196 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.174 196 G C 0.224 175.081 174.900 -0.071 0.000 1.002 196 G CA -0.434 44.628 45.100 -0.063 0.000 0.730 196 G HN 0.301 nan 8.290 nan 0.000 0.497 197 L N 1.552 122.731 121.223 -0.073 0.000 2.397 197 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 197 L C 1.086 177.879 176.870 -0.128 0.000 1.148 197 L CA -0.713 54.084 54.840 -0.071 0.000 0.825 197 L CB 0.682 42.719 42.059 -0.037 0.000 1.117 197 L HN 0.006 nan 8.230 nan 0.000 0.456 198 D N 1.709 121.980 120.400 -0.214 0.000 2.149 198 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 198 D C -0.109 175.829 176.300 -0.603 0.000 0.972 198 D CA 1.609 55.319 54.000 -0.484 0.000 0.835 198 D CB 0.250 40.613 40.800 -0.728 0.000 0.966 198 D HN 0.142 nan 8.370 nan 0.000 0.476 199 F N -0.219 119.707 119.950 -0.039 0.000 2.599 199 F HA 0.304 4.831 4.527 -0.000 0.000 0.311 199 F C 0.598 176.257 175.800 -0.235 0.000 1.076 199 F CA -1.067 56.849 58.000 -0.139 0.000 0.937 199 F CB 1.782 40.666 39.000 -0.193 0.000 1.282 199 F HN -0.340 nan 8.300 nan 0.000 0.460 203 D N 1.311 121.838 120.400 0.211 0.000 2.419 203 D HA -0.044 4.596 4.640 -0.000 0.000 0.236 203 D C 1.606 177.893 176.300 -0.021 0.000 1.165 203 D CA 0.149 54.203 54.000 0.090 0.000 0.882 203 D CB 1.017 41.887 40.800 0.116 0.000 1.201 203 D HN 0.414 nan 8.370 nan 0.000 0.443 204 E N 2.709 122.772 120.200 -0.228 0.000 2.130 204 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 204 E C 0.779 177.271 176.600 -0.180 0.000 0.998 204 E CA 1.394 57.539 56.400 -0.424 0.000 0.806 204 E CB -0.444 28.626 29.700 -1.050 0.000 0.738 204 E HN 0.535 nan 8.360 nan 0.000 0.459 205 N N 1.052 119.701 118.700 -0.086 0.000 2.398 205 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 205 N C 0.165 175.708 175.510 0.055 0.000 1.122 205 N CA 0.021 53.063 53.050 -0.013 0.000 0.866 205 N CB -0.035 38.457 38.487 0.008 0.000 0.970 205 N HN -0.027 nan 8.380 nan 0.000 0.462 206 V N 1.996 121.956 119.914 0.078 0.000 2.397 206 V HA 0.137 4.257 4.120 -0.000 0.000 0.262 206 V C 0.307 176.440 176.094 0.064 0.000 1.047 206 V CA -0.055 62.310 62.300 0.107 0.000 1.003 206 V CB -0.586 31.315 31.823 0.129 0.000 1.037 206 V HN 0.325 nan 8.190 nan 0.000 0.480 207 N N 2.617 121.339 118.700 0.037 0.000 2.833 207 N HA 0.246 4.986 4.740 -0.000 0.000 0.168 207 N C -0.221 175.310 175.510 0.036 0.000 1.383 207 N CA -0.404 52.663 53.050 0.027 0.000 1.103 207 N CB 0.562 39.042 38.487 -0.012 0.000 1.235 207 N HN 0.494 nan 8.380 nan 0.000 0.437 208 S N 0.196 115.893 115.700 -0.006 0.000 2.672 208 S HA 0.467 4.937 4.470 -0.000 0.000 0.291 208 S C -1.684 172.837 174.600 -0.131 0.000 1.145 208 S CA -0.410 57.790 58.200 0.000 0.000 1.013 208 S CB 1.190 64.501 63.200 0.184 0.000 1.017 208 S HN 0.246 nan 8.310 nan 0.000 0.487 209 Q N 3.293 122.898 119.800 -0.325 0.000 2.544 209 Q HA 0.477 4.817 4.340 -0.000 0.000 0.291 209 Q C -2.067 173.666 176.000 -0.445 0.000 1.068 209 Q CA -1.842 53.693 55.803 -0.447 0.000 0.785 209 Q CB 1.619 29.895 28.738 -0.770 0.000 1.481 209 Q HN 0.259 nan 8.270 nan 0.000 0.430 210 P HA -0.187 nan 4.420 nan 0.000 0.216 210 P C 0.541 177.791 177.300 -0.084 0.000 1.150 210 P CA 1.408 64.443 63.100 -0.109 0.000 0.843 210 P CB 0.047 31.755 31.700 0.012 0.000 0.787 211 F N -2.787 117.178 119.950 0.025 0.000 2.456 211 F HA 0.283 4.810 4.527 -0.000 0.000 0.298 211 F C 1.013 176.832 175.800 0.031 0.000 1.104 211 F CA 0.135 58.152 58.000 0.029 0.000 1.435 211 F CB -0.520 38.502 39.000 0.037 0.000 1.078 211 F HN -0.194 nan 8.300 nan 0.000 0.546 212 M N 1.501 120.864 119.600 -0.395 0.000 2.331 212 M HA 0.329 4.809 4.480 -0.000 0.000 0.228 212 M C -1.336 174.813 176.300 -0.252 0.000 0.986 212 M CA -0.544 54.643 55.300 -0.188 0.000 0.972 212 M CB 0.925 33.521 32.600 -0.006 0.000 2.359 212 M HN -0.198 nan 8.290 nan 0.000 0.459 213 R N 3.675 124.082 120.500 -0.154 0.000 2.594 213 R HA 0.171 4.511 4.340 -0.000 0.000 0.272 213 R C 1.121 177.335 176.300 -0.143 0.000 1.074 213 R CA -0.097 55.910 56.100 -0.155 0.000 1.105 213 R CB 0.378 30.561 30.300 -0.195 0.000 1.008 213 R HN 0.920 nan 8.270 nan 0.000 0.472 214 W N 4.217 125.407 121.300 -0.183 0.000 2.358 214 W HA -0.140 4.520 4.660 -0.000 0.000 0.303 214 W C 1.133 177.469 176.519 -0.306 0.000 1.208 214 W CA 0.681 57.890 57.345 -0.227 0.000 1.274 214 W CB -0.486 28.764 29.460 -0.350 0.000 1.138 214 W HN 0.546 nan 8.180 nan 0.000 0.515 215 R N 0.985 120.713 120.500 -1.286 0.000 2.115 215 R HA -0.124 4.216 4.340 -0.000 0.000 0.226 215 R C 1.819 177.847 176.300 -0.454 0.000 1.100 215 R CA 1.848 57.221 56.100 -1.212 0.000 0.980 215 R CB -0.310 29.045 30.300 -1.575 0.000 0.875 215 R HN -0.011 nan 8.270 nan 0.000 0.445 216 D N 0.078 120.283 120.400 -0.325 0.000 2.097 216 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 216 D C 1.836 178.187 176.300 0.084 0.000 0.989 216 D CA 1.090 55.019 54.000 -0.118 0.000 0.827 216 D CB -0.248 40.548 40.800 -0.007 0.000 0.966 216 D HN 0.220 nan 8.370 nan 0.000 0.456 217 R N -0.192 120.399 120.500 0.152 0.000 2.094 217 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 217 R C 2.318 178.814 176.300 0.328 0.000 1.137 217 R CA 1.314 57.569 56.100 0.257 0.000 0.943 217 R CB -0.421 29.986 30.300 0.179 0.000 0.850 217 R HN 0.050 nan 8.270 nan 0.000 0.433 218 F N 0.598 120.583 119.950 0.058 0.000 2.126 218 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 218 F C 2.146 177.956 175.800 0.017 0.000 1.096 218 F CA 0.991 59.040 58.000 0.082 0.000 1.255 218 F CB -0.726 38.371 39.000 0.161 0.000 0.997 218 F HN 0.074 nan 8.300 nan 0.000 0.479 219 L N -1.509 119.787 121.223 0.123 0.000 2.027 219 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 219 L C 2.277 179.100 176.870 -0.077 0.000 1.074 219 L CA 1.553 56.358 54.840 -0.057 0.000 0.745 219 L CB -0.925 40.978 42.059 -0.259 0.000 0.898 219 L HN -0.048 nan 8.230 nan 0.000 0.433 220 F N -1.497 118.487 119.950 0.057 0.000 2.171 220 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 220 F C 2.416 178.229 175.800 0.022 0.000 1.090 220 F CA 1.088 59.113 58.000 0.042 0.000 1.293 220 F CB -1.065 37.968 39.000 0.055 0.000 1.013 220 F HN -0.181 nan 8.300 nan 0.000 0.486 221 V N -0.148 119.868 119.914 0.171 0.000 2.343 221 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 221 V C 2.588 178.660 176.094 -0.036 0.000 1.051 221 V CA 1.691 63.989 62.300 -0.003 0.000 1.036 221 V CB -1.307 30.405 31.823 -0.184 0.000 0.654 221 V HN 0.350 nan 8.190 nan 0.000 0.451 222 A N -0.561 122.250 122.820 -0.015 0.000 1.908 222 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 222 A C 2.293 179.859 177.584 -0.029 0.000 1.181 222 A CA 2.134 54.126 52.037 -0.075 0.000 0.627 222 A CB -0.552 18.482 19.000 0.056 0.000 0.818 222 A HN 0.621 nan 8.150 nan 0.000 0.445 223 E N -0.275 119.977 120.200 0.087 0.000 2.077 223 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 223 E C 2.170 178.820 176.600 0.083 0.000 0.989 223 E CA 1.046 57.522 56.400 0.127 0.000 0.800 223 E CB -0.235 29.542 29.700 0.129 0.000 0.746 223 E HN 0.558 nan 8.360 nan 0.000 0.452 224 A N 0.983 123.845 122.820 0.071 0.000 1.898 224 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 224 A C 2.144 179.786 177.584 0.097 0.000 1.181 224 A CA 1.146 53.243 52.037 0.100 0.000 0.620 224 A CB -0.567 18.511 19.000 0.130 0.000 0.819 224 A HN 0.295 nan 8.150 nan 0.000 0.442 225 I N -1.677 118.876 120.570 -0.029 0.000 2.127 225 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 225 I C 2.364 178.444 176.117 -0.062 0.000 1.075 225 I CA 1.566 62.805 61.300 -0.103 0.000 1.334 225 I CB -0.444 37.376 38.000 -0.301 0.000 1.040 225 I HN 0.393 nan 8.210 nan 0.000 0.405 226 Y N 0.683 121.031 120.300 0.079 0.000 2.293 226 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 226 Y C 2.514 178.448 175.900 0.057 0.000 1.137 226 Y CA 1.002 59.137 58.100 0.059 0.000 1.202 226 Y CB -0.701 37.783 38.460 0.040 0.000 0.990 226 Y HN 0.097 nan 8.280 nan 0.000 0.537 227 K N 0.256 120.761 120.400 0.175 0.000 2.002 227 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 227 K C 2.342 179.069 176.600 0.211 0.000 1.048 227 K CA 1.227 57.575 56.287 0.103 0.000 0.930 227 K CB -0.290 32.138 32.500 -0.121 0.000 0.714 227 K HN 0.222 nan 8.250 nan 0.000 0.438 228 A N 1.069 124.066 122.820 0.295 0.000 1.902 228 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 228 A C 2.090 179.758 177.584 0.142 0.000 1.181 228 A CA 1.778 53.964 52.037 0.248 0.000 0.623 228 A CB -0.642 18.462 19.000 0.173 0.000 0.818 228 A HN 0.567 nan 8.150 nan 0.000 0.443 229 Q N -0.682 119.198 119.800 0.133 0.000 2.084 229 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 229 Q C 2.202 178.266 176.000 0.107 0.000 0.978 229 Q CA 1.551 57.422 55.803 0.113 0.000 0.844 229 Q CB -0.340 28.488 28.738 0.149 0.000 0.898 229 Q HN 0.610 nan 8.270 nan 0.000 0.426 230 A N 0.680 123.573 122.820 0.122 0.000 1.933 230 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 230 A C 1.881 179.513 177.584 0.081 0.000 1.175 230 A CA 1.661 53.752 52.037 0.091 0.000 0.628 230 A CB -0.638 18.412 19.000 0.083 0.000 0.814 230 A HN 0.612 nan 8.150 nan 0.000 0.444 231 E N -0.476 119.786 120.200 0.103 0.000 2.072 231 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 231 E C 2.029 178.670 176.600 0.067 0.000 0.985 231 E CA 1.816 58.275 56.400 0.098 0.000 0.801 231 E CB -0.067 29.726 29.700 0.155 0.000 0.750 231 E HN 0.730 nan 8.360 nan 0.000 0.452 232 T N -3.886 110.704 114.554 0.060 0.000 3.044 232 T HA 0.230 4.580 4.350 -0.000 0.000 0.255 232 T C 1.578 176.297 174.700 0.031 0.000 1.073 232 T CA 0.648 62.768 62.100 0.034 0.000 1.125 232 T CB 0.436 69.314 68.868 0.018 0.000 0.908 232 T HN 0.337 nan 8.240 nan 0.000 0.480 233 G N 1.315 110.139 108.800 0.040 0.000 2.162 233 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 233 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 233 G C -0.240 174.676 174.900 0.028 0.000 0.976 233 G CA 0.274 45.395 45.100 0.036 0.000 0.655 233 G HN 0.674 nan 8.290 nan 0.000 0.533 234 E N -0.280 119.931 120.200 0.019 0.000 2.191 234 E HA 0.511 4.861 4.350 -0.000 0.000 0.274 234 E C 0.390 176.992 176.600 0.004 0.000 0.948 234 E CA -1.026 55.374 56.400 0.000 0.000 0.802 234 E CB 2.374 32.059 29.700 -0.025 0.000 1.137 234 E HN 0.077 nan 8.360 nan 0.000 0.397 235 V N 4.035 123.949 119.914 -0.001 0.000 2.617 235 V HA -0.045 4.075 4.120 -0.000 0.000 0.304 235 V C 0.331 176.407 176.094 -0.030 0.000 1.040 235 V CA 0.525 62.834 62.300 0.014 0.000 1.149 235 V CB -0.141 31.698 31.823 0.027 0.000 0.914 235 V HN 0.525 nan 8.190 nan 0.000 0.487 236 K N 3.100 123.506 120.400 0.011 0.000 2.350 236 K HA 0.853 5.173 4.320 -0.000 0.000 0.241 236 K C 0.035 176.689 176.600 0.089 0.000 0.994 236 K CA -0.432 55.850 56.287 -0.008 0.000 0.839 236 K CB 2.374 34.880 32.500 0.011 0.000 1.244 236 K HN 0.850 nan 8.250 nan 0.000 0.443 237 G N 0.090 109.003 108.800 0.188 0.000 2.692 237 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 237 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 237 G C -1.961 173.163 174.900 0.372 0.000 1.423 237 G CA -0.301 45.022 45.100 0.372 0.000 0.843 237 G HN 0.548 nan 8.290 nan 0.000 0.486 238 H N 0.650 119.814 119.070 0.157 0.000 2.840 238 H HA 0.321 4.877 4.556 -0.000 0.000 0.340 238 H C -1.047 174.325 175.328 0.073 0.000 1.004 238 H CA -0.586 55.482 56.048 0.033 0.000 1.288 238 H CB 1.278 31.043 29.762 0.005 0.000 1.607 238 H HN 0.377 nan 8.280 nan 0.000 0.522 239 Y N 5.631 125.708 120.300 -0.372 0.000 2.730 239 Y HA 0.089 4.639 4.550 0.000 0.000 0.357 239 Y C 0.681 176.477 175.900 -0.174 0.000 1.167 239 Y CA -0.485 57.449 58.100 -0.276 0.000 1.579 239 Y CB -0.745 37.494 38.460 -0.367 0.000 1.262 239 Y HN 0.333 nan 8.280 nan 0.000 0.510 240 L N 3.634 124.890 121.223 0.055 0.000 2.319 240 L HA 0.180 4.520 4.340 -0.000 0.000 0.280 240 L C 0.691 177.560 176.870 -0.002 0.000 1.099 240 L CA -0.036 54.736 54.840 -0.112 0.000 0.828 240 L CB 0.469 42.088 42.059 -0.733 0.000 1.150 240 L HN 0.602 nan 8.230 nan 0.000 0.442 241 N N 1.850 120.627 118.700 0.127 0.000 2.405 241 N HA 0.188 4.928 4.740 -0.000 0.000 0.260 241 N C 0.554 176.195 175.510 0.219 0.000 1.152 241 N CA -0.141 53.012 53.050 0.171 0.000 0.948 241 N CB 1.029 39.604 38.487 0.145 0.000 1.111 241 N HN 0.776 nan 8.380 nan 0.000 0.485 242 A N 2.732 125.641 122.820 0.148 0.000 2.275 242 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 242 A C 0.701 178.298 177.584 0.022 0.000 1.201 242 A CA -0.002 52.064 52.037 0.048 0.000 0.843 242 A CB 0.054 19.051 19.000 -0.005 0.000 0.873 242 A HN 0.571 nan 8.150 nan 0.000 0.492 243 T N 1.813 116.435 114.554 0.115 0.000 2.908 243 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 243 T C 0.233 174.928 174.700 -0.008 0.000 1.019 243 T CA 0.965 63.135 62.100 0.116 0.000 1.152 243 T CB 0.607 69.490 68.868 0.026 0.000 0.966 243 T HN 0.717 nan 8.240 nan 0.000 0.540 244 A N 2.488 125.300 122.820 -0.014 0.000 2.568 244 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 244 A C 1.285 178.840 177.584 -0.050 0.000 1.159 244 A CA -0.279 51.712 52.037 -0.076 0.000 0.679 244 A CB 0.580 19.485 19.000 -0.158 0.000 1.285 244 A HN 0.746 nan 8.150 nan 0.000 0.428 245 G N -0.773 107.991 108.800 -0.060 0.000 2.448 245 G HA2 0.346 4.306 3.960 -0.000 0.000 0.218 245 G HA3 0.346 4.306 3.960 -0.000 0.000 0.218 245 G C 0.675 175.552 174.900 -0.039 0.000 1.135 245 G CA 1.822 46.897 45.100 -0.042 0.000 0.784 245 G HN 1.664 nan 8.290 nan 0.000 0.543 246 T N -4.416 110.106 114.554 -0.053 0.000 2.896 246 T HA 0.297 4.646 4.350 -0.000 0.000 0.297 246 T C 0.866 175.526 174.700 -0.067 0.000 1.108 246 T CA -0.242 61.829 62.100 -0.049 0.000 1.004 246 T CB 1.355 70.196 68.868 -0.046 0.000 1.159 246 T HN -0.086 nan 8.240 nan 0.000 0.499 247 C N 0.819 120.084 119.300 -0.058 0.000 2.413 247 C HA -0.049 4.411 4.460 -0.000 0.000 0.276 247 C C 2.634 177.562 174.990 -0.104 0.000 1.248 247 C CA 1.182 60.154 59.018 -0.077 0.000 1.742 247 C CB -1.331 26.376 27.740 -0.055 0.000 2.017 247 C HN 1.033 nan 8.230 nan 0.000 0.481 248 E N 0.760 120.909 120.200 -0.085 0.000 2.077 248 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 248 E C 2.220 178.744 176.600 -0.127 0.000 0.989 248 E CA 1.030 57.376 56.400 -0.090 0.000 0.800 248 E CB -0.293 29.372 29.700 -0.058 0.000 0.746 248 E HN 0.533 nan 8.360 nan 0.000 0.452 249 E N 0.208 120.325 120.200 -0.138 0.000 2.047 249 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 249 E C 2.036 178.448 176.600 -0.313 0.000 0.987 249 E CA 0.814 57.089 56.400 -0.209 0.000 0.799 249 E CB -0.321 29.267 29.700 -0.186 0.000 0.752 249 E HN 0.320 nan 8.360 nan 0.000 0.449 250 M N -0.134 119.319 119.600 -0.246 0.000 2.073 250 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 250 M C 1.994 178.111 176.300 -0.304 0.000 1.070 250 M CA 1.597 56.744 55.300 -0.255 0.000 1.103 250 M CB -0.040 32.444 32.600 -0.192 0.000 1.321 250 M HN 0.041 nan 8.290 nan 0.000 0.405 251 M N -0.036 119.393 119.600 -0.285 0.000 2.159 251 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 251 M C 2.017 178.122 176.300 -0.325 0.000 1.063 251 M CA 1.725 56.816 55.300 -0.349 0.000 1.110 251 M CB -1.255 31.183 32.600 -0.270 0.000 1.374 251 M HN 0.286 nan 8.290 nan 0.000 0.411 252 K N -0.103 120.140 120.400 -0.261 0.000 2.063 252 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 252 K C 2.127 178.554 176.600 -0.288 0.000 1.048 252 K CA 1.425 57.592 56.287 -0.199 0.000 0.928 252 K CB 0.023 32.433 32.500 -0.151 0.000 0.713 252 K HN 0.263 nan 8.250 nan 0.000 0.442 253 R N -0.423 119.728 120.500 -0.581 0.000 2.092 253 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 253 R C 2.293 178.562 176.300 -0.051 0.000 1.119 253 R CA 1.173 56.880 56.100 -0.656 0.000 0.970 253 R CB -0.226 29.575 30.300 -0.832 0.000 0.864 253 R HN 0.168 nan 8.270 nan 0.000 0.440 254 A N 1.042 123.771 122.820 -0.152 0.000 1.930 254 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 254 A C 1.356 178.939 177.584 -0.001 0.000 1.175 254 A CA 0.653 52.630 52.037 -0.100 0.000 0.627 254 A CB -0.330 18.433 19.000 -0.395 0.000 0.815 254 A HN 0.042 nan 8.150 nan 0.000 0.443 258 K N 0.843 121.368 120.400 0.209 0.000 2.044 258 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 258 K C 1.475 178.161 176.600 0.143 0.000 1.049 258 K CA 2.055 58.446 56.287 0.173 0.000 0.927 258 K CB -0.206 32.428 32.500 0.223 0.000 0.713 258 K HN 0.642 nan 8.250 nan 0.000 0.443 259 E N 0.403 120.696 120.200 0.155 0.000 2.204 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 259 E C 1.902 178.577 176.600 0.125 0.000 0.989 259 E CA 0.738 57.212 56.400 0.124 0.000 0.824 259 E CB -0.000 29.770 29.700 0.117 0.000 0.756 259 E HN 0.350 nan 8.360 nan 0.000 0.477 260 L N -0.257 121.062 121.223 0.159 0.000 2.554 260 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 260 L C 1.478 178.477 176.870 0.216 0.000 1.137 260 L CA 0.371 55.319 54.840 0.180 0.000 0.863 260 L CB -0.131 42.045 42.059 0.195 0.000 0.985 260 L HN 0.251 nan 8.230 nan 0.000 0.451 261 G N 0.692 109.593 108.800 0.168 0.000 2.166 261 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 261 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 261 G C 0.444 175.460 174.900 0.193 0.000 0.986 261 G CA 0.375 45.575 45.100 0.167 0.000 0.683 261 G HN 0.298 nan 8.290 nan 0.000 0.527 262 V N -2.129 117.872 119.914 0.145 0.000 2.881 262 V HA 0.644 4.764 4.120 -0.000 0.000 0.303 262 V C 0.071 176.197 176.094 0.053 0.000 1.070 262 V CA -0.816 61.525 62.300 0.069 0.000 1.074 262 V CB 1.160 32.987 31.823 0.007 0.000 1.012 262 V HN 0.058 nan 8.190 nan 0.000 0.482 263 P HA 0.207 nan 4.420 nan 0.000 0.222 263 P C 0.177 177.496 177.300 0.032 0.000 1.153 263 P CA 0.880 63.992 63.100 0.020 0.000 0.798 263 P CB 0.472 32.262 31.700 0.149 0.000 0.796 264 I N -0.248 120.385 120.570 0.105 0.000 2.692 264 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 264 I C -1.006 175.150 176.117 0.065 0.000 1.200 264 I CA -1.603 59.761 61.300 0.108 0.000 1.036 264 I CB 2.257 40.338 38.000 0.135 0.000 1.258 264 I HN -0.251 nan 8.210 nan 0.000 0.421 265 I N 4.702 125.294 120.570 0.037 0.000 3.023 265 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 265 I C -0.776 175.358 176.117 0.028 0.000 1.056 265 I CA -0.939 60.383 61.300 0.036 0.000 1.033 265 I CB 2.124 40.157 38.000 0.055 0.000 1.233 265 I HN 0.709 nan 8.210 nan 0.000 0.462 266 M N 1.744 121.395 119.600 0.086 0.000 2.690 266 M HA 0.644 5.124 4.480 -0.000 0.000 0.302 266 M C -1.495 174.921 176.300 0.193 0.000 1.234 266 M CA -0.544 54.841 55.300 0.142 0.000 0.853 266 M CB 2.200 34.941 32.600 0.234 0.000 1.748 266 M HN 0.792 nan 8.290 nan 0.000 0.469 267 H N -0.291 118.816 119.070 0.062 0.000 2.954 267 H HA 0.427 4.983 4.556 -0.000 0.000 0.361 267 H C -1.998 173.375 175.328 0.074 0.000 1.122 267 H CA -0.554 55.517 56.048 0.039 0.000 1.217 267 H CB 1.713 31.480 29.762 0.010 0.000 1.776 267 H HN 0.768 nan 8.280 nan 0.000 0.533 268 D N 5.100 125.246 120.400 -0.423 0.000 2.422 268 D HA -0.004 4.636 4.640 -0.000 0.000 0.227 268 D C 0.789 176.761 176.300 -0.545 0.000 1.190 268 D CA -0.154 53.661 54.000 -0.308 0.000 0.905 268 D CB -0.048 40.615 40.800 -0.228 0.000 1.034 268 D HN 0.628 nan 8.370 nan 0.000 0.507 269 Y N 1.132 121.149 120.300 -0.472 0.000 2.352 269 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 269 Y C 1.306 176.907 175.900 -0.498 0.000 1.136 269 Y CA 0.814 58.655 58.100 -0.432 0.000 1.227 269 Y CB -0.442 37.850 38.460 -0.280 0.000 0.991 269 Y HN 0.234 nan 8.280 nan 0.000 0.545 270 L N 0.333 121.034 121.223 -0.870 0.000 2.249 270 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 270 L C 2.569 179.182 176.870 -0.427 0.000 1.090 270 L CA 1.327 55.688 54.840 -0.798 0.000 0.802 270 L CB -0.662 40.949 42.059 -0.747 0.000 0.947 270 L HN 0.398 nan 8.230 nan 0.000 0.453 271 T N -3.495 110.864 114.554 -0.325 0.000 2.937 271 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 271 T C 1.920 176.509 174.700 -0.184 0.000 1.051 271 T CA 0.808 62.781 62.100 -0.212 0.000 1.141 271 T CB -0.538 68.235 68.868 -0.159 0.000 0.879 271 T HN 0.297 nan 8.240 nan 0.000 0.459 272 G N 1.452 110.110 108.800 -0.236 0.000 2.394 272 G HA2 0.416 4.376 3.960 -0.000 0.000 0.215 272 G HA3 0.416 4.376 3.960 -0.000 0.000 0.215 272 G C 0.880 175.753 174.900 -0.045 0.000 1.165 272 G CA 0.245 45.286 45.100 -0.098 0.000 0.784 272 G HN 1.256 nan 8.290 nan 0.000 0.535 273 G N -1.951 106.762 108.800 -0.145 0.000 2.617 273 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 273 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 273 G C 0.141 175.000 174.900 -0.068 0.000 1.214 273 G CA -0.171 44.832 45.100 -0.161 0.000 0.796 273 G HN 0.088 nan 8.290 nan 0.000 0.654 274 F N 0.669 120.618 119.950 -0.001 0.000 2.171 274 F HA -0.035 4.492 4.527 0.000 0.000 0.300 274 F C 3.106 178.929 175.800 0.039 0.000 1.090 274 F CA 2.352 60.364 58.000 0.020 0.000 1.293 274 F CB -0.547 38.408 39.000 -0.075 0.000 1.013 274 F HN 0.559 nan 8.300 nan 0.000 0.486 275 T N -0.320 114.356 114.554 0.203 0.000 2.708 275 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 275 T C 2.305 177.053 174.700 0.079 0.000 1.037 275 T CA 1.383 63.557 62.100 0.123 0.000 1.146 275 T CB -0.646 68.274 68.868 0.086 0.000 0.865 275 T HN 0.285 nan 8.240 nan 0.000 0.435 276 A N 1.882 124.742 122.820 0.067 0.000 1.930 276 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 276 A C 2.256 179.807 177.584 -0.055 0.000 1.175 276 A CA 1.481 53.521 52.037 0.005 0.000 0.627 276 A CB -0.722 18.296 19.000 0.030 0.000 0.815 276 A HN 0.533 nan 8.150 nan 0.000 0.443 277 N N -0.444 118.303 118.700 0.077 0.000 2.142 277 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 277 N C 1.609 177.142 175.510 0.037 0.000 1.023 277 N CA 1.998 55.088 53.050 0.066 0.000 0.852 277 N CB -0.139 38.509 38.487 0.269 0.000 0.998 277 N HN 0.422 nan 8.380 nan 0.000 0.424 278 T N 0.133 114.743 114.554 0.094 0.000 2.708 278 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 278 T C 2.127 176.849 174.700 0.037 0.000 1.037 278 T CA 1.231 63.381 62.100 0.083 0.000 1.146 278 T CB -0.357 68.582 68.868 0.119 0.000 0.865 278 T HN 0.193 nan 8.240 nan 0.000 0.435 279 S N 1.253 116.963 115.700 0.017 0.000 2.365 279 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 279 S C 1.949 176.548 174.600 -0.002 0.000 1.039 279 S CA 0.999 59.200 58.200 0.002 0.000 1.033 279 S CB -0.576 62.611 63.200 -0.022 0.000 0.887 279 S HN 0.252 nan 8.310 nan 0.000 0.447 280 L N 1.679 122.859 121.223 -0.071 0.000 2.046 280 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 280 L C 2.379 179.262 176.870 0.021 0.000 1.077 280 L CA 1.981 56.774 54.840 -0.079 0.000 0.747 280 L CB -1.086 40.818 42.059 -0.259 0.000 0.896 280 L HN 0.265 nan 8.230 nan 0.000 0.432 281 A N -0.430 122.391 122.820 0.002 0.000 1.902 281 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 281 A C 2.275 179.866 177.584 0.011 0.000 1.181 281 A CA 2.118 54.160 52.037 0.008 0.000 0.623 281 A CB -0.888 18.112 19.000 -0.000 0.000 0.818 281 A HN 0.506 nan 8.150 nan 0.000 0.443 282 I N -2.100 118.484 120.570 0.024 0.000 2.226 282 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 282 I C 2.460 178.594 176.117 0.028 0.000 1.100 282 I CA 1.801 63.110 61.300 0.015 0.000 1.374 282 I CB -0.386 37.627 38.000 0.022 0.000 1.057 282 I HN 0.561 nan 8.210 nan 0.000 0.413 283 Y N 0.816 121.093 120.300 -0.038 0.000 2.200 283 Y HA -0.299 4.251 4.550 0.000 0.000 0.290 283 Y C 2.707 178.596 175.900 -0.019 0.000 1.137 283 Y CA 1.605 59.687 58.100 -0.029 0.000 1.163 283 Y CB -0.316 38.124 38.460 -0.033 0.000 0.988 283 Y HN 0.177 nan 8.280 nan 0.000 0.518 284 C N 0.274 119.651 119.300 0.128 0.000 2.429 284 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 284 C C 2.741 177.710 174.990 -0.034 0.000 1.262 284 C CA 1.419 60.485 59.018 0.080 0.000 1.733 284 C CB -1.198 26.616 27.740 0.123 0.000 2.010 284 C HN 0.584 nan 8.230 nan 0.000 0.483 285 R N 1.860 122.291 120.500 -0.116 0.000 2.073 285 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 285 R C 1.496 177.710 176.300 -0.143 0.000 1.134 285 R CA 2.071 58.051 56.100 -0.200 0.000 0.952 285 R CB -0.886 29.314 30.300 -0.167 0.000 0.850 285 R HN 0.429 nan 8.270 nan 0.000 0.433 286 D N -0.309 119.993 120.400 -0.164 0.000 2.264 286 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 286 D C 0.493 176.658 176.300 -0.226 0.000 0.966 286 D CA 0.928 54.819 54.000 -0.182 0.000 0.864 286 D CB -0.017 40.666 40.800 -0.193 0.000 0.933 286 D HN 0.386 nan 8.370 nan 0.000 0.499 287 N N -0.732 117.793 118.700 -0.291 0.000 2.159 287 N HA 0.125 4.865 4.740 -0.000 0.000 0.217 287 N C 0.768 176.211 175.510 -0.112 0.000 1.223 287 N CA 0.364 53.257 53.050 -0.261 0.000 0.896 287 N CB 1.902 40.089 38.487 -0.500 0.000 1.064 287 N HN 0.059 nan 8.380 nan 0.000 0.518 288 G N 1.815 110.597 108.800 -0.029 0.000 2.246 288 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 288 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 288 G C -0.230 174.610 174.900 -0.100 0.000 1.055 288 G CA 0.055 45.170 45.100 0.025 0.000 0.851 288 G HN 0.235 nan 8.290 nan 0.000 0.500 289 L N -0.320 120.918 121.223 0.025 0.000 2.309 289 L HA 0.617 4.957 4.340 -0.000 0.000 0.282 289 L C 0.933 177.840 176.870 0.061 0.000 1.036 289 L CA -1.109 53.712 54.840 -0.032 0.000 0.806 289 L CB 0.980 43.092 42.059 0.089 0.000 1.220 289 L HN 0.154 nan 8.230 nan 0.000 0.429 290 F N 3.024 122.955 119.950 -0.032 0.000 2.450 290 F HA 0.198 4.725 4.527 -0.000 0.000 0.339 290 F C 0.143 175.881 175.800 -0.102 0.000 1.146 290 F CA -0.583 57.370 58.000 -0.079 0.000 1.267 290 F CB 1.016 39.888 39.000 -0.213 0.000 1.178 290 F HN 0.228 nan 8.300 nan 0.000 0.585 291 L N 3.442 124.707 121.223 0.069 0.000 2.377 291 L HA 0.304 4.644 4.340 -0.000 0.000 0.270 291 L C -1.040 175.691 176.870 -0.232 0.000 0.991 291 L CA -0.501 54.307 54.840 -0.054 0.000 0.851 291 L CB 0.612 42.671 42.059 -0.000 0.000 1.218 291 L HN 0.511 nan 8.230 nan 0.000 0.420 292 H N 5.390 124.211 119.070 -0.416 0.000 2.562 292 H HA 0.558 5.114 4.556 -0.000 0.000 0.314 292 H C -0.809 174.411 175.328 -0.180 0.000 1.079 292 H CA -0.550 55.191 56.048 -0.511 0.000 1.349 292 H CB 0.772 29.943 29.762 -0.985 0.000 1.432 292 H HN 0.497 nan 8.280 nan 0.000 0.479 293 I N 5.832 126.063 120.570 -0.565 0.000 2.321 293 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 293 I C 0.219 176.178 176.117 -0.264 0.000 0.998 293 I CA -0.373 60.746 61.300 -0.301 0.000 1.227 293 I CB 0.767 38.572 38.000 -0.325 0.000 1.368 293 I HN 0.727 nan 8.210 nan 0.000 0.466 294 H N 7.577 126.572 119.070 -0.126 0.000 2.473 294 H HA 0.300 4.856 4.556 -0.000 0.000 0.327 294 H C 0.360 175.650 175.328 -0.065 0.000 1.105 294 H CA -0.410 55.519 56.048 -0.199 0.000 1.280 294 H CB 1.363 31.043 29.762 -0.136 0.000 1.450 294 H HN 0.575 nan 8.280 nan 0.000 0.492 295 R N 3.118 123.401 120.500 -0.361 0.000 2.568 295 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 295 R C 0.190 176.490 176.300 -0.001 0.000 1.077 295 R CA -0.441 55.640 56.100 -0.031 0.000 1.102 295 R CB -0.019 30.244 30.300 -0.062 0.000 1.278 295 R HN 0.375 nan 8.270 nan 0.000 0.560 296 A N 1.595 124.512 122.820 0.162 0.000 2.598 296 A HA 0.001 4.321 4.320 -0.000 0.000 0.239 296 A C 0.984 178.570 177.584 0.003 0.000 1.032 296 A CA 1.004 53.143 52.037 0.170 0.000 0.760 296 A CB -0.214 18.870 19.000 0.141 0.000 0.946 296 A HN 0.868 nan 8.150 nan 0.000 0.512 297 M N 0.339 119.930 119.600 -0.016 0.000 2.995 297 M HA -0.305 4.175 4.480 -0.000 0.000 0.207 297 M C 1.082 177.323 176.300 -0.098 0.000 0.593 297 M CA 1.884 57.135 55.300 -0.083 0.000 0.791 297 M CB -2.016 30.516 32.600 -0.113 0.000 2.827 297 M HN 1.281 nan 8.290 nan 0.000 0.293 298 H N -0.747 118.256 119.070 -0.111 0.000 2.352 298 H HA 0.168 4.724 4.556 -0.000 0.000 0.299 298 H C 1.744 177.040 175.328 -0.053 0.000 1.097 298 H CA 2.130 58.140 56.048 -0.062 0.000 1.311 298 H CB -0.598 29.169 29.762 0.008 0.000 1.377 298 H HN 0.490 nan 8.280 nan 0.000 0.504 299 A N 1.178 123.456 122.820 -0.903 0.000 2.121 299 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 299 A C 2.531 179.961 177.584 -0.256 0.000 1.154 299 A CA 1.150 52.826 52.037 -0.601 0.000 0.679 299 A CB -0.805 17.824 19.000 -0.619 0.000 0.795 299 A HN 0.370 nan 8.150 nan 0.000 0.458 300 V N -0.257 119.540 119.914 -0.195 0.000 2.469 300 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 300 V C 2.216 178.276 176.094 -0.058 0.000 1.064 300 V CA 2.237 64.476 62.300 -0.102 0.000 1.066 300 V CB -0.524 31.248 31.823 -0.084 0.000 0.667 300 V HN 0.625 nan 8.190 nan 0.000 0.461 301 I N 0.351 120.886 120.570 -0.058 0.000 2.927 301 I HA -0.003 4.167 4.170 -0.000 0.000 0.268 301 I C 1.715 177.833 176.117 0.001 0.000 1.153 301 I CA 1.035 62.325 61.300 -0.017 0.000 1.459 301 I CB -0.064 37.935 38.000 -0.002 0.000 1.149 301 I HN 0.440 nan 8.210 nan 0.000 0.443 302 D N -0.317 120.073 120.400 -0.017 0.000 2.433 302 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 302 D C 1.838 178.120 176.300 -0.030 0.000 1.114 302 D CA 0.013 54.011 54.000 -0.004 0.000 0.837 302 D CB 0.074 40.910 40.800 0.059 0.000 0.984 302 D HN -0.055 nan 8.370 nan 0.000 0.505 303 R N 0.269 120.746 120.500 -0.038 0.000 2.062 303 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 303 R C 0.463 176.779 176.300 0.026 0.000 1.125 303 R CA 1.091 57.174 56.100 -0.029 0.000 0.966 303 R CB -0.190 30.074 30.300 -0.061 0.000 0.861 303 R HN 0.032 nan 8.270 nan 0.000 0.433 304 Q N 0.710 120.539 119.800 0.049 0.000 2.288 304 Q HA 0.062 4.402 4.340 -0.000 0.000 0.254 304 Q C 0.410 176.476 176.000 0.111 0.000 0.932 304 Q CA 0.138 55.989 55.803 0.079 0.000 0.902 304 Q CB 1.254 30.046 28.738 0.091 0.000 1.203 304 Q HN 0.246 nan 8.270 nan 0.000 0.415 305 R N 2.389 122.955 120.500 0.109 0.000 2.120 305 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 305 R C 1.322 177.695 176.300 0.122 0.000 1.123 305 R CA 1.770 57.943 56.100 0.122 0.000 0.975 305 R CB 0.264 30.625 30.300 0.101 0.000 0.866 305 R HN 0.667 nan 8.270 nan 0.000 0.446 306 N N -1.116 117.660 118.700 0.127 0.000 2.424 306 N HA -0.103 4.637 4.740 -0.000 0.000 0.178 306 N C -0.385 175.251 175.510 0.211 0.000 1.060 306 N CA 0.721 53.854 53.050 0.138 0.000 0.901 306 N CB 0.113 38.670 38.487 0.117 0.000 0.979 306 N HN 0.270 nan 8.380 nan 0.000 0.451 307 H N -1.462 117.678 119.070 0.117 0.000 3.026 307 H HA 0.573 5.129 4.556 -0.000 0.000 0.352 307 H C 0.028 175.460 175.328 0.173 0.000 1.090 307 H CA 0.349 56.498 56.048 0.168 0.000 1.268 307 H CB 1.379 31.226 29.762 0.143 0.000 1.816 307 H HN 0.336 nan 8.280 nan 0.000 0.518 308 G N 2.554 111.298 108.800 -0.093 0.000 2.236 308 G HA2 0.016 3.975 3.960 -0.000 0.000 0.231 308 G HA3 0.016 3.975 3.960 -0.000 0.000 0.231 308 G C -1.591 173.313 174.900 0.007 0.000 1.334 308 G CA -0.320 44.757 45.100 -0.038 0.000 1.137 308 G HN 0.633 nan 8.290 nan 0.000 0.482 309 I N 1.006 121.575 120.570 -0.003 0.000 2.478 309 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 309 I C 0.284 176.444 176.117 0.072 0.000 1.042 309 I CA -0.860 60.453 61.300 0.022 0.000 1.067 309 I CB 1.918 39.897 38.000 -0.035 0.000 1.233 309 I HN 0.679 nan 8.210 nan 0.000 0.431 310 H N 4.804 123.894 119.070 0.033 0.000 2.948 310 H HA -0.063 4.493 4.556 -0.000 0.000 0.351 310 H C 0.494 175.878 175.328 0.094 0.000 1.079 310 H CA 0.941 57.040 56.048 0.084 0.000 1.407 310 H CB 0.931 30.737 29.762 0.073 0.000 1.373 310 H HN 0.653 nan 8.280 nan 0.000 0.605 311 F N 5.019 124.697 119.950 -0.454 0.000 2.202 311 F HA -0.203 4.324 4.527 0.000 0.000 0.301 311 F C 2.612 178.327 175.800 -0.141 0.000 1.082 311 F CA 1.680 59.511 58.000 -0.281 0.000 1.313 311 F CB -0.108 38.591 39.000 -0.502 0.000 1.024 311 F HN 0.673 nan 8.300 nan 0.000 0.495 312 R N -0.325 120.229 120.500 0.090 0.000 2.127 312 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 312 R C 1.756 178.020 176.300 -0.060 0.000 1.134 312 R CA 1.933 58.054 56.100 0.034 0.000 0.975 312 R CB -1.423 29.087 30.300 0.350 0.000 0.865 312 R HN 0.298 nan 8.270 nan 0.000 0.447 313 V N 1.818 121.728 119.914 -0.007 0.000 2.453 313 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 313 V C 2.427 178.540 176.094 0.033 0.000 1.048 313 V CA 1.371 63.674 62.300 0.005 0.000 1.049 313 V CB -0.360 31.451 31.823 -0.019 0.000 0.672 313 V HN 0.275 nan 8.190 nan 0.000 0.457 314 L N 0.145 121.332 121.223 -0.060 0.000 2.201 314 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 314 L C 2.646 179.422 176.870 -0.157 0.000 1.105 314 L CA 1.334 56.196 54.840 0.035 0.000 0.775 314 L CB -0.736 41.328 42.059 0.010 0.000 0.913 314 L HN 0.361 nan 8.230 nan 0.000 0.440 315 A N 0.175 122.635 122.820 -0.599 0.000 1.898 315 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 315 A C 2.341 179.820 177.584 -0.174 0.000 1.183 315 A CA 1.119 52.842 52.037 -0.523 0.000 0.622 315 A CB -0.212 18.373 19.000 -0.692 0.000 0.824 315 A HN 0.246 nan 8.150 nan 0.000 0.444 316 K N -0.082 120.307 120.400 -0.018 0.000 2.032 316 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 316 K C 2.298 178.959 176.600 0.101 0.000 1.048 316 K CA 1.232 57.636 56.287 0.194 0.000 0.927 316 K CB -0.361 32.290 32.500 0.253 0.000 0.712 316 K HN 0.431 nan 8.250 nan 0.000 0.441 317 A N 1.871 124.736 122.820 0.075 0.000 1.908 317 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 317 A C 2.062 179.652 177.584 0.011 0.000 1.181 317 A CA 1.111 53.154 52.037 0.010 0.000 0.627 317 A CB -0.562 18.475 19.000 0.061 0.000 0.818 317 A HN 0.256 nan 8.150 nan 0.000 0.445 318 L N -0.512 120.724 121.223 0.021 0.000 2.093 318 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 318 L C 2.508 179.252 176.870 -0.211 0.000 1.085 318 L CA 2.239 56.969 54.840 -0.183 0.000 0.755 318 L CB -0.745 40.959 42.059 -0.592 0.000 0.904 318 L HN 0.552 nan 8.230 nan 0.000 0.435 319 R N -0.487 119.874 120.500 -0.232 0.000 2.081 319 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 319 R C 2.328 178.474 176.300 -0.257 0.000 1.131 319 R CA 1.613 57.521 56.100 -0.320 0.000 0.960 319 R CB -0.113 29.840 30.300 -0.578 0.000 0.856 319 R HN 0.333 nan 8.270 nan 0.000 0.436 320 M N -0.681 118.778 119.600 -0.236 0.000 2.099 320 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 320 M C 2.509 178.686 176.300 -0.204 0.000 1.067 320 M CA 1.836 56.897 55.300 -0.400 0.000 1.124 320 M CB -0.246 31.825 32.600 -0.881 0.000 1.353 320 M HN 0.139 nan 8.290 nan 0.000 0.410 321 S N -0.404 115.234 115.700 -0.103 0.000 2.368 321 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 321 S C 0.825 175.450 174.600 0.042 0.000 1.029 321 S CA 1.181 59.421 58.200 0.067 0.000 0.988 321 S CB -0.317 63.008 63.200 0.208 0.000 0.838 321 S HN 0.664 nan 8.310 nan 0.000 0.462 322 G N -1.487 107.289 108.800 -0.040 0.000 3.088 322 G HA2 0.414 4.374 3.960 -0.000 0.000 0.620 322 G HA3 0.414 4.374 3.960 -0.000 0.000 0.620 322 G C -0.346 174.494 174.900 -0.100 0.000 1.375 322 G CA -0.459 44.604 45.100 -0.061 0.000 1.016 322 G HN 0.980 nan 8.290 nan 0.000 0.590 323 G N 0.783 109.504 108.800 -0.132 0.000 2.750 323 G HA2 0.583 4.543 3.960 -0.000 0.000 0.298 323 G HA3 0.583 4.543 3.960 -0.000 0.000 0.298 323 G C -0.052 174.768 174.900 -0.133 0.000 1.412 323 G CA 0.158 45.166 45.100 -0.153 0.000 1.078 323 G HN 0.336 nan 8.290 nan 0.000 0.573 324 D N 0.094 120.421 120.400 -0.120 0.000 2.194 324 D HA 0.047 4.687 4.640 -0.000 0.000 0.204 324 D C 0.467 176.762 176.300 -0.008 0.000 0.964 324 D CA 1.199 55.144 54.000 -0.092 0.000 0.846 324 D CB 0.281 41.001 40.800 -0.133 0.000 0.962 324 D HN 0.608 nan 8.370 nan 0.000 0.490 325 H N -1.037 117.871 119.070 -0.270 0.000 2.679 325 H HA 0.563 5.119 4.556 -0.000 0.000 0.367 325 H C -1.087 174.019 175.328 -0.370 0.000 1.162 325 H CA -1.103 54.756 56.048 -0.315 0.000 1.181 325 H CB 2.684 32.232 29.762 -0.356 0.000 1.693 325 H HN -0.131 nan 8.280 nan 0.000 0.538 326 L N 1.575 122.701 121.223 -0.162 0.000 2.493 326 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 326 L C -0.944 175.886 176.870 -0.067 0.000 0.954 326 L CA -0.375 54.370 54.840 -0.158 0.000 0.844 326 L CB 1.606 43.580 42.059 -0.142 0.000 1.302 326 L HN 0.714 nan 8.230 nan 0.000 0.405 327 H N 2.524 121.463 119.070 -0.218 0.000 2.928 327 H HA 0.188 4.744 4.556 -0.000 0.000 0.338 327 H C 0.279 175.505 175.328 -0.169 0.000 1.047 327 H CA 0.840 56.763 56.048 -0.210 0.000 1.435 327 H CB 1.059 30.634 29.762 -0.312 0.000 1.428 327 H HN 0.780 nan 8.280 nan 0.000 0.590 328 S N 1.676 117.358 115.700 -0.030 0.000 2.632 328 S HA 0.296 4.766 4.470 -0.000 0.000 0.237 328 S C 0.944 175.642 174.600 0.162 0.000 1.037 328 S CA 0.074 58.376 58.200 0.170 0.000 1.009 328 S CB 1.092 64.488 63.200 0.327 0.000 0.974 328 S HN 1.087 nan 8.310 nan 0.000 0.544 329 G N 1.251 110.040 108.800 -0.017 0.000 2.746 329 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.685 329 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.685 329 G C 0.258 175.212 174.900 0.091 0.000 1.350 329 G CA 0.103 45.217 45.100 0.024 0.000 0.837 329 G HN 0.984 nan 8.290 nan 0.000 0.564 330 T N -2.950 111.631 114.554 0.045 0.000 2.971 330 T HA 0.447 4.797 4.350 -0.000 0.000 0.252 330 T C 1.866 176.624 174.700 0.097 0.000 1.022 330 T CA 1.304 63.440 62.100 0.061 0.000 0.980 330 T CB 0.436 69.229 68.868 -0.125 0.000 1.044 330 T HN 2.270 nan 8.240 nan 0.000 0.501 331 V N 0.873 120.818 119.914 0.052 0.000 0.489 331 V HA -0.339 3.781 4.120 -0.000 0.000 0.092 331 V C 2.072 178.169 176.094 0.006 0.000 2.367 331 V CA 2.073 64.384 62.300 0.020 0.000 3.630 331 V CB -1.950 29.865 31.823 -0.013 0.000 0.914 331 V HN 0.707 nan 8.190 nan 0.000 0.957 332 V N -1.325 118.566 119.914 -0.039 0.000 3.650 332 V HA 0.683 4.803 4.120 -0.000 0.000 0.271 332 V C 1.258 177.256 176.094 -0.160 0.000 1.281 332 V CA 1.225 63.490 62.300 -0.058 0.000 1.120 332 V CB -0.016 31.775 31.823 -0.053 0.000 0.856 332 V HN 0.899 nan 8.190 nan 0.000 0.443 333 G N 1.355 110.009 108.800 -0.244 0.000 2.509 333 G HA2 0.278 4.238 3.960 -0.000 0.000 0.269 333 G HA3 0.278 4.238 3.960 -0.000 0.000 0.269 333 G C 0.747 175.352 174.900 -0.491 0.000 1.416 333 G CA 0.051 44.924 45.100 -0.378 0.000 1.052 333 G HN 0.475 nan 8.290 nan 0.000 0.542 334 K N -1.214 118.657 120.400 -0.881 0.000 2.366 334 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 334 K C 0.246 176.621 176.600 -0.376 0.000 1.044 334 K CA 0.355 56.058 56.287 -0.972 0.000 0.973 334 K CB -0.210 31.692 32.500 -0.996 0.000 0.767 334 K HN 0.182 nan 8.250 nan 0.000 0.475 335 L N 1.812 122.879 121.223 -0.259 0.000 2.334 335 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 335 L C -0.010 176.814 176.870 -0.076 0.000 1.020 335 L CA -0.914 53.839 54.840 -0.144 0.000 0.812 335 L CB 1.756 43.748 42.059 -0.112 0.000 1.264 335 L HN 0.104 nan 8.230 nan 0.000 0.439 336 E N 0.741 120.913 120.200 -0.045 0.000 2.373 336 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 336 E C -0.395 176.227 176.600 0.036 0.000 1.032 336 E CA -0.117 56.286 56.400 0.005 0.000 0.889 336 E CB 0.857 30.560 29.700 0.005 0.000 0.984 336 E HN 0.737 nan 8.360 nan 0.000 0.425 337 G N 4.118 112.957 108.800 0.064 0.000 1.985 337 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.303 337 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.303 337 G C -1.054 173.895 174.900 0.081 0.000 1.730 337 G CA -0.726 44.437 45.100 0.105 0.000 1.057 337 G HN 0.469 nan 8.290 nan 0.000 0.515 338 E N 2.291 122.548 120.200 0.095 0.000 2.392 338 E HA 0.116 4.466 4.350 -0.000 0.000 0.264 338 E C 1.483 178.085 176.600 0.003 0.000 1.024 338 E CA -0.522 55.914 56.400 0.059 0.000 0.903 338 E CB 1.000 30.747 29.700 0.079 0.000 0.963 338 E HN 0.588 nan 8.360 nan 0.000 0.432 339 R N 3.201 123.686 120.500 -0.025 0.000 2.115 339 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 339 R C 1.472 177.701 176.300 -0.119 0.000 1.133 339 R CA 1.882 57.931 56.100 -0.084 0.000 0.935 339 R CB 0.019 30.279 30.300 -0.067 0.000 0.853 339 R HN 0.506 nan 8.270 nan 0.000 0.433 340 E N 0.080 120.236 120.200 -0.073 0.000 2.072 340 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 340 E C 2.150 178.697 176.600 -0.087 0.000 0.985 340 E CA 1.063 57.417 56.400 -0.077 0.000 0.801 340 E CB -0.376 29.299 29.700 -0.042 0.000 0.750 340 E HN 0.220 nan 8.360 nan 0.000 0.452 341 V N 1.406 121.298 119.914 -0.035 0.000 2.332 341 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 341 V C 2.328 178.281 176.094 -0.236 0.000 1.055 341 V CA 2.239 64.554 62.300 0.024 0.000 1.038 341 V CB -0.811 31.142 31.823 0.216 0.000 0.651 341 V HN 0.293 nan 8.190 nan 0.000 0.450 342 T N -0.012 114.292 114.554 -0.417 0.000 2.812 342 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 342 T C 1.882 176.099 174.700 -0.805 0.000 1.042 342 T CA 1.234 62.755 62.100 -0.965 0.000 1.140 342 T CB -0.231 68.368 68.868 -0.448 0.000 0.870 342 T HN 0.288 nan 8.240 nan 0.000 0.445 343 L N 0.758 121.719 121.223 -0.435 0.000 2.083 343 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 343 L C 2.934 179.683 176.870 -0.201 0.000 1.083 343 L CA 1.257 55.919 54.840 -0.297 0.000 0.752 343 L CB -1.022 40.909 42.059 -0.213 0.000 0.899 343 L HN 0.358 nan 8.230 nan 0.000 0.433 344 G N 1.183 109.876 108.800 -0.178 0.000 2.480 344 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 344 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 344 G C 1.286 176.220 174.900 0.056 0.000 1.200 344 G CA 1.142 46.217 45.100 -0.043 0.000 0.782 344 G HN 0.480 nan 8.290 nan 0.000 0.554 345 F N 0.682 120.716 119.950 0.141 0.000 2.456 345 F HA 0.235 4.762 4.527 -0.000 0.000 0.298 345 F C 2.208 178.098 175.800 0.150 0.000 1.104 345 F CA 0.076 58.179 58.000 0.171 0.000 1.435 345 F CB -0.908 38.242 39.000 0.251 0.000 1.078 345 F HN 0.003 nan 8.300 nan 0.000 0.546 346 V N 1.352 121.349 119.914 0.139 0.000 2.343 346 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 346 V C 2.178 178.348 176.094 0.127 0.000 1.051 346 V CA 2.357 64.758 62.300 0.170 0.000 1.036 346 V CB -0.715 31.150 31.823 0.070 0.000 0.654 346 V HN 0.234 nan 8.190 nan 0.000 0.451 347 D N 0.084 120.536 120.400 0.087 0.000 2.117 347 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 347 D C 2.115 178.504 176.300 0.149 0.000 0.987 347 D CA 1.216 55.274 54.000 0.096 0.000 0.829 347 D CB -0.319 40.525 40.800 0.074 0.000 0.961 347 D HN 0.338 nan 8.370 nan 0.000 0.460 348 L N -0.230 121.118 121.223 0.209 0.000 2.127 348 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 348 L C 2.477 179.446 176.870 0.164 0.000 1.089 348 L CA 0.882 55.910 54.840 0.313 0.000 0.757 348 L CB -0.295 41.973 42.059 0.347 0.000 0.899 348 L HN 0.059 nan 8.230 nan 0.000 0.434 349 M N -1.422 118.223 119.600 0.075 0.000 2.236 349 M HA -0.094 4.386 4.480 -0.000 0.000 0.266 349 M C 2.306 178.501 176.300 -0.175 0.000 1.070 349 M CA 1.519 56.766 55.300 -0.089 0.000 1.137 349 M CB -0.071 32.544 32.600 0.025 0.000 1.378 349 M HN 0.102 nan 8.290 nan 0.000 0.426 350 R N -0.445 120.017 120.500 -0.063 0.000 2.146 350 R HA 0.087 4.427 4.340 -0.000 0.000 0.206 350 R C -0.038 176.235 176.300 -0.046 0.000 1.049 350 R CA 0.368 56.435 56.100 -0.055 0.000 1.029 350 R CB 0.202 30.509 30.300 0.011 0.000 0.949 350 R HN 0.250 nan 8.270 nan 0.000 0.471 351 D N 0.126 120.535 120.400 0.015 0.000 2.348 351 D HA 0.006 4.646 4.640 -0.000 0.000 0.249 351 D C 0.263 176.661 176.300 0.164 0.000 1.110 351 D CA -0.077 53.980 54.000 0.095 0.000 0.967 351 D CB 1.236 42.123 40.800 0.145 0.000 1.139 351 D HN -0.104 nan 8.370 nan 0.000 0.466 352 D N -0.996 119.532 120.400 0.213 0.000 2.249 352 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 352 D C -0.680 175.882 176.300 0.437 0.000 0.962 352 D CA 0.617 54.800 54.000 0.304 0.000 0.860 352 D CB 0.255 41.184 40.800 0.215 0.000 0.955 352 D HN 0.306 nan 8.370 nan 0.000 0.505 353 Y N -0.299 120.125 120.300 0.206 0.000 2.358 353 Y HA 0.417 4.967 4.550 -0.000 0.000 0.324 353 Y C -1.712 174.265 175.900 0.129 0.000 1.123 353 Y CA -0.967 57.219 58.100 0.143 0.000 1.067 353 Y CB 1.555 40.068 38.460 0.088 0.000 1.230 353 Y HN -0.329 nan 8.280 nan 0.000 0.429 354 V N 5.987 125.811 119.914 -0.150 0.000 2.409 354 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 354 V C -0.407 175.579 176.094 -0.181 0.000 1.017 354 V CA -0.993 61.277 62.300 -0.050 0.000 0.841 354 V CB 1.433 33.289 31.823 0.055 0.000 1.003 354 V HN 0.700 nan 8.190 nan 0.000 0.426 355 E N 2.850 123.012 120.200 -0.064 0.000 2.383 355 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 355 E C 0.061 176.647 176.600 -0.024 0.000 1.050 355 E CA -0.522 55.852 56.400 -0.044 0.000 0.896 355 E CB 1.277 31.013 29.700 0.060 0.000 0.982 355 E HN 0.546 nan 8.360 nan 0.000 0.424 356 K N 2.021 122.410 120.400 -0.019 0.000 2.569 356 K HA -0.160 4.160 4.320 -0.000 0.000 0.280 356 K C -0.606 175.974 176.600 -0.034 0.000 0.984 356 K CA 0.832 57.108 56.287 -0.018 0.000 1.064 356 K CB 0.286 32.779 32.500 -0.012 0.000 0.866 356 K HN 0.364 nan 8.250 nan 0.000 0.492 357 D N 3.804 124.168 120.400 -0.059 0.000 2.362 357 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 357 D C 0.245 176.476 176.300 -0.116 0.000 1.329 357 D CA -0.451 53.509 54.000 -0.068 0.000 0.944 357 D CB 0.521 41.299 40.800 -0.037 0.000 1.471 357 D HN 0.501 nan 8.370 nan 0.000 0.533 358 R N 0.625 121.022 120.500 -0.173 0.000 2.152 358 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 358 R C 1.817 178.011 176.300 -0.178 0.000 1.117 358 R CA 1.162 57.103 56.100 -0.266 0.000 0.981 358 R CB -0.505 29.608 30.300 -0.311 0.000 0.870 358 R HN 0.484 nan 8.270 nan 0.000 0.451 359 S N 0.207 115.840 115.700 -0.113 0.000 2.507 359 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 359 S C 1.467 176.029 174.600 -0.063 0.000 0.988 359 S CA 0.609 58.763 58.200 -0.077 0.000 0.944 359 S CB 0.009 63.175 63.200 -0.057 0.000 0.762 359 S HN 0.266 nan 8.310 nan 0.000 0.526 360 R N -0.024 120.437 120.500 -0.066 0.000 2.577 360 R HA 0.314 4.654 4.340 -0.000 0.000 0.344 360 R C 1.216 177.500 176.300 -0.028 0.000 1.037 360 R CA 0.293 56.365 56.100 -0.045 0.000 1.102 360 R CB 0.387 30.662 30.300 -0.041 0.000 1.313 360 R HN 0.502 nan 8.270 nan 0.000 0.561 361 G N 1.778 110.543 108.800 -0.059 0.000 2.155 361 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 361 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 361 G C 0.179 175.115 174.900 0.060 0.000 0.983 361 G CA -0.014 45.072 45.100 -0.024 0.000 0.676 361 G HN 0.285 nan 8.290 nan 0.000 0.528 362 I N 0.965 121.534 120.570 -0.002 0.000 2.294 362 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 362 I C 1.347 177.450 176.117 -0.022 0.000 1.098 362 I CA -0.815 60.517 61.300 0.055 0.000 1.277 362 I CB 0.353 38.375 38.000 0.037 0.000 1.434 362 I HN 0.074 nan 8.210 nan 0.000 0.498 363 Y N 5.326 125.505 120.300 -0.202 0.000 2.457 363 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 363 Y C 0.278 175.840 175.900 -0.564 0.000 1.125 363 Y CA 0.508 58.350 58.100 -0.430 0.000 1.254 363 Y CB -0.111 37.945 38.460 -0.674 0.000 1.012 363 Y HN 0.299 nan 8.280 nan 0.000 0.555 364 F N -1.739 118.307 119.950 0.160 0.000 2.578 364 F HA 0.364 4.891 4.527 -0.000 0.000 0.311 364 F C 0.260 176.041 175.800 -0.031 0.000 1.094 364 F CA -1.823 56.216 58.000 0.066 0.000 0.923 364 F CB 0.970 40.001 39.000 0.051 0.000 1.230 364 F HN -0.497 nan 8.300 nan 0.000 0.450 365 T N 1.995 116.620 114.554 0.117 0.000 2.902 365 T HA 0.180 4.530 4.350 -0.000 0.000 0.301 365 T C -0.354 174.240 174.700 -0.176 0.000 1.012 365 T CA 0.177 62.226 62.100 -0.085 0.000 1.151 365 T CB 0.346 69.151 68.868 -0.105 0.000 0.946 365 T HN 0.430 nan 8.240 nan 0.000 0.542 366 Q N 2.886 122.494 119.800 -0.320 0.000 2.327 366 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 366 Q C -1.413 174.262 176.000 -0.541 0.000 1.022 366 Q CA -0.666 54.888 55.803 -0.415 0.000 0.773 366 Q CB 1.202 29.723 28.738 -0.362 0.000 1.251 366 Q HN 0.479 nan 8.270 nan 0.000 0.457 367 D N 3.965 124.095 120.400 -0.449 0.000 2.392 367 D HA 0.251 4.891 4.640 -0.000 0.000 0.228 367 D C -1.055 175.130 176.300 -0.191 0.000 1.074 367 D CA -0.202 53.696 54.000 -0.169 0.000 0.838 367 D CB 0.398 41.232 40.800 0.056 0.000 1.067 367 D HN 0.468 nan 8.370 nan 0.000 0.511 371 M N 4.007 123.690 119.600 0.138 0.000 2.252 371 M HA 0.198 4.678 4.480 -0.000 0.000 0.348 371 M C -2.584 173.705 176.300 -0.019 0.000 1.334 371 M CA -0.818 54.526 55.300 0.074 0.000 1.071 371 M CB 0.270 32.946 32.600 0.127 0.000 1.763 371 M HN -0.147 nan 8.290 nan 0.000 0.452 372 P HA 0.101 nan 4.420 nan 0.000 0.267 372 P C -0.432 176.773 177.300 -0.159 0.000 1.200 372 P CA -0.078 62.983 63.100 -0.065 0.000 0.772 372 P CB 0.267 31.943 31.700 -0.039 0.000 0.855 373 G N 0.976 109.698 108.800 -0.131 0.000 2.503 373 G HA2 0.409 4.369 3.960 -0.000 0.000 0.257 373 G HA3 0.409 4.369 3.960 -0.000 0.000 0.257 373 G C -0.705 174.107 174.900 -0.146 0.000 1.214 373 G CA -0.378 44.619 45.100 -0.172 0.000 0.839 373 G HN 0.356 nan 8.290 nan 0.000 0.559 374 V N 2.877 122.687 119.914 -0.174 0.000 2.427 374 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 374 V C 0.402 176.442 176.094 -0.091 0.000 1.034 374 V CA -0.744 61.476 62.300 -0.134 0.000 0.893 374 V CB 1.501 33.217 31.823 -0.178 0.000 0.982 374 V HN 0.814 nan 8.190 nan 0.000 0.452 375 M N 9.653 129.207 119.600 -0.077 0.000 2.292 375 M HA 0.318 4.798 4.480 -0.000 0.000 0.342 375 M C -2.331 173.868 176.300 -0.168 0.000 1.538 375 M CA -1.404 53.818 55.300 -0.130 0.000 1.163 375 M CB 0.574 33.043 32.600 -0.217 0.000 1.823 375 M HN 0.347 nan 8.290 nan 0.000 0.462 376 P HA 0.092 nan 4.420 nan 0.000 0.271 376 P C -1.204 175.922 177.300 -0.291 0.000 1.216 376 P CA -0.184 62.850 63.100 -0.111 0.000 0.771 376 P CB 0.602 32.325 31.700 0.039 0.000 0.864 377 V N 3.124 122.841 119.914 -0.328 0.000 2.357 377 V HA 0.489 4.609 4.120 -0.000 0.000 0.284 377 V C 0.508 176.288 176.094 -0.524 0.000 1.018 377 V CA -0.804 61.220 62.300 -0.461 0.000 0.841 377 V CB 1.167 32.679 31.823 -0.519 0.000 0.991 377 V HN 0.676 nan 8.190 nan 0.000 0.437 378 A N 3.958 126.412 122.820 -0.610 0.000 2.276 378 A HA 0.804 5.124 4.320 -0.000 0.000 0.300 378 A C 0.077 177.389 177.584 -0.453 0.000 1.235 378 A CA -0.211 51.492 52.037 -0.557 0.000 0.867 378 A CB 0.942 19.485 19.000 -0.761 0.000 1.137 378 A HN 0.860 nan 8.150 nan 0.000 0.527 379 S N 1.650 117.149 115.700 -0.334 0.000 2.543 379 S HA 0.724 5.194 4.470 -0.000 0.000 0.271 379 S C -0.554 173.931 174.600 -0.192 0.000 1.148 379 S CA 0.395 58.430 58.200 -0.275 0.000 0.914 379 S CB 1.192 64.294 63.200 -0.163 0.000 1.096 379 S HN 2.588 nan 8.310 nan 0.000 0.471 380 G N 1.883 110.550 108.800 -0.222 0.000 3.071 380 G HA2 0.453 4.413 3.960 -0.000 0.000 0.620 380 G HA3 0.453 4.413 3.960 -0.000 0.000 0.620 380 G C 0.811 175.534 174.900 -0.294 0.000 1.204 380 G CA 0.304 45.286 45.100 -0.197 0.000 1.200 380 G HN 2.141 nan 8.290 nan 0.000 0.530 381 G N 0.254 108.899 108.800 -0.257 0.000 2.176 381 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.252 381 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.252 381 G C 0.582 175.412 174.900 -0.118 0.000 1.024 381 G CA 1.011 45.938 45.100 -0.287 0.000 0.755 381 G HN 2.268 nan 8.290 nan 0.000 0.507 382 I N -2.005 118.481 120.570 -0.141 0.000 2.577 382 I HA 0.955 5.125 4.170 -0.000 0.000 0.305 382 I C 0.219 176.516 176.117 0.301 0.000 0.986 382 I CA -1.370 59.918 61.300 -0.021 0.000 1.189 382 I CB 1.620 39.449 38.000 -0.285 0.000 1.355 382 I HN 0.335 nan 8.210 nan 0.000 0.476 383 H N 1.566 121.007 119.070 0.618 0.000 2.947 383 H HA 0.468 5.024 4.556 -0.000 0.000 0.290 383 H C 0.666 176.144 175.328 0.251 0.000 1.430 383 H CA -0.449 55.758 56.048 0.264 0.000 1.189 383 H CB 0.506 30.145 29.762 -0.205 0.000 1.875 383 H HN 0.355 nan 8.280 nan 0.000 0.568 384 V N -2.838 117.229 119.914 0.255 0.000 2.370 384 V HA -0.264 3.856 4.120 -0.000 0.000 0.252 384 V C 1.372 177.470 176.094 0.007 0.000 1.068 384 V CA 1.912 64.209 62.300 -0.005 0.000 1.061 384 V CB -1.279 30.455 31.823 -0.147 0.000 0.656 384 V HN 0.781 nan 8.190 nan 0.000 0.455 385 W N -0.285 121.162 121.300 0.244 0.000 2.465 385 W HA 0.027 4.687 4.660 -0.000 0.000 0.268 385 W C 2.635 179.125 176.519 -0.048 0.000 1.242 385 W CA 1.151 58.541 57.345 0.075 0.000 1.248 385 W CB -0.488 29.043 29.460 0.118 0.000 1.118 385 W HN 0.351 nan 8.180 nan 0.000 0.587 386 H N -0.820 118.377 119.070 0.213 0.000 2.529 386 H HA -0.012 4.544 4.556 -0.000 0.000 0.277 386 H C 1.906 177.330 175.328 0.160 0.000 0.999 386 H CA 1.114 57.240 56.048 0.131 0.000 1.256 386 H CB -0.442 29.341 29.762 0.035 0.000 1.402 386 H HN 0.171 nan 8.280 nan 0.000 0.566 387 M N 1.524 121.279 119.600 0.258 0.000 2.088 387 M HA -0.101 4.379 4.480 -0.000 0.000 0.256 387 M C -0.946 175.451 176.300 0.162 0.000 1.071 387 M CA 1.737 57.158 55.300 0.202 0.000 1.097 387 M CB -0.964 31.691 32.600 0.092 0.000 1.315 387 M HN 0.061 nan 8.290 nan 0.000 0.406 388 P HA -0.126 nan 4.420 nan 0.000 0.214 388 P C 1.188 178.560 177.300 0.121 0.000 1.163 388 P CA 2.418 65.586 63.100 0.114 0.000 0.889 388 P CB -0.404 31.364 31.700 0.114 0.000 0.790 389 A N -0.887 122.020 122.820 0.145 0.000 1.940 389 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 389 A C 2.263 179.927 177.584 0.133 0.000 1.176 389 A CA 1.517 53.630 52.037 0.126 0.000 0.631 389 A CB -1.684 17.405 19.000 0.148 0.000 0.814 389 A HN 0.108 nan 8.150 nan 0.000 0.446 390 L N -0.728 120.611 121.223 0.194 0.000 2.027 390 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 390 L C 2.527 179.569 176.870 0.286 0.000 1.074 390 L CA 1.154 56.162 54.840 0.280 0.000 0.745 390 L CB -0.604 41.604 42.059 0.248 0.000 0.898 390 L HN 0.237 nan 8.230 nan 0.000 0.433 391 V N -0.314 119.712 119.914 0.187 0.000 2.407 391 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 391 V C 2.573 178.730 176.094 0.105 0.000 1.055 391 V CA 1.784 64.170 62.300 0.143 0.000 1.049 391 V CB -0.525 31.358 31.823 0.100 0.000 0.662 391 V HN 0.488 nan 8.190 nan 0.000 0.455 392 E N 0.106 120.352 120.200 0.077 0.000 2.106 392 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 392 E C 2.163 178.747 176.600 -0.026 0.000 0.984 392 E CA 1.324 57.741 56.400 0.029 0.000 0.806 392 E CB -0.043 29.672 29.700 0.025 0.000 0.750 392 E HN 0.612 nan 8.360 nan 0.000 0.458 393 I N -0.384 120.144 120.570 -0.070 0.000 2.193 393 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 393 I C 1.906 177.786 176.117 -0.394 0.000 1.084 393 I CA 1.044 62.161 61.300 -0.306 0.000 1.365 393 I CB -0.157 37.527 38.000 -0.527 0.000 1.064 393 I HN 0.025 nan 8.210 nan 0.000 0.410 394 F N 0.278 120.218 119.950 -0.016 0.000 2.530 394 F HA 0.330 4.857 4.527 -0.000 0.000 0.292 394 F C 1.617 177.411 175.800 -0.010 0.000 1.109 394 F CA 0.599 58.587 58.000 -0.020 0.000 1.450 394 F CB -0.659 38.325 39.000 -0.027 0.000 1.114 394 F HN 0.145 nan 8.300 nan 0.000 0.560 395 G N 0.750 109.643 108.800 0.155 0.000 2.645 395 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 395 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 395 G C 0.198 175.161 174.900 0.105 0.000 1.331 395 G CA 0.114 45.274 45.100 0.101 0.000 0.890 395 G HN 0.154 nan 8.290 nan 0.000 0.572 396 D N 0.471 120.914 120.400 0.073 0.000 2.224 396 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 396 D C 0.957 177.282 176.300 0.042 0.000 0.965 396 D CA 1.174 55.208 54.000 0.057 0.000 0.852 396 D CB -0.109 40.723 40.800 0.054 0.000 0.947 396 D HN 0.370 nan 8.370 nan 0.000 0.494 397 D N 0.818 121.247 120.400 0.049 0.000 2.688 397 D HA 0.438 5.078 4.640 -0.000 0.000 0.228 397 D C -0.315 175.985 176.300 0.000 0.000 1.116 397 D CA 0.124 54.137 54.000 0.022 0.000 1.023 397 D CB 0.043 40.861 40.800 0.031 0.000 1.100 397 D HN 0.024 nan 8.370 nan 0.000 0.487 398 A N 0.103 122.894 122.820 -0.048 0.000 2.606 398 A HA 0.544 4.864 4.320 -0.000 0.000 0.293 398 A C -1.096 176.380 177.584 -0.180 0.000 1.082 398 A CA -0.765 51.179 52.037 -0.154 0.000 0.685 398 A CB 1.581 20.453 19.000 -0.213 0.000 1.284 398 A HN 0.375 nan 8.150 nan 0.000 0.408 399 C N 1.833 120.972 119.300 -0.268 0.000 2.329 399 C HA 0.775 5.235 4.460 -0.000 0.000 0.329 399 C C -0.717 174.129 174.990 -0.241 0.000 1.275 399 C CA -0.583 58.323 59.018 -0.187 0.000 1.726 399 C CB -1.068 26.561 27.740 -0.186 0.000 2.291 399 C HN 0.650 nan 8.230 nan 0.000 0.514 400 L N 6.516 127.656 121.223 -0.138 0.000 2.296 400 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 400 L C -0.092 176.656 176.870 -0.203 0.000 1.023 400 L CA -0.126 54.587 54.840 -0.212 0.000 0.812 400 L CB 1.110 43.154 42.059 -0.025 0.000 1.223 400 L HN 0.632 nan 8.230 nan 0.000 0.421 401 Q N 3.402 122.927 119.800 -0.458 0.000 2.316 401 Q HA 0.543 4.883 4.340 -0.000 0.000 0.264 401 Q C -1.502 174.142 176.000 -0.593 0.000 0.987 401 Q CA -0.467 55.139 55.803 -0.327 0.000 0.852 401 Q CB 2.568 31.188 28.738 -0.197 0.000 1.287 401 Q HN 0.431 nan 8.270 nan 0.000 0.448 402 F N 0.854 120.773 119.950 -0.052 0.000 2.532 402 F HA 0.336 4.863 4.527 -0.000 0.000 0.365 402 F C 0.869 176.644 175.800 -0.040 0.000 1.112 402 F CA -0.678 57.289 58.000 -0.054 0.000 1.082 402 F CB 1.261 40.232 39.000 -0.047 0.000 1.319 402 F HN 0.751 nan 8.300 nan 0.000 0.457 403 G N 1.531 110.365 108.800 0.056 0.000 2.658 403 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 403 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 403 G C 1.785 176.730 174.900 0.075 0.000 1.319 403 G CA 0.625 45.755 45.100 0.050 0.000 0.885 403 G HN 0.733 nan 8.290 nan 0.000 0.553 404 G N 0.702 109.538 108.800 0.060 0.000 2.469 404 G HA2 0.004 3.964 3.960 -0.000 0.000 0.220 404 G HA3 0.004 3.964 3.960 -0.000 0.000 0.220 404 G C 1.680 176.618 174.900 0.063 0.000 1.136 404 G CA 1.406 46.559 45.100 0.087 0.000 0.759 404 G HN 0.747 nan 8.290 nan 0.000 0.562 405 G N -0.970 107.809 108.800 -0.036 0.000 2.708 405 G HA2 0.163 4.123 3.960 -0.000 0.000 0.210 405 G HA3 0.163 4.123 3.960 -0.000 0.000 0.210 405 G C 1.383 176.344 174.900 0.102 0.000 1.141 405 G CA 1.553 46.535 45.100 -0.197 0.000 0.788 405 G HN 0.428 nan 8.290 nan 0.000 0.531 406 T N -0.008 114.657 114.554 0.185 0.000 3.138 406 T HA 0.099 4.449 4.350 -0.000 0.000 0.245 406 T C 1.917 176.742 174.700 0.208 0.000 0.982 406 T CA -0.144 62.065 62.100 0.181 0.000 1.134 406 T CB -0.012 68.920 68.868 0.107 0.000 1.032 406 T HN 0.057 nan 8.240 nan 0.000 0.442 407 L N 1.569 122.890 121.223 0.165 0.000 2.610 407 L HA 0.289 4.629 4.340 -0.000 0.000 0.232 407 L C 2.174 179.166 176.870 0.203 0.000 1.149 407 L CA 0.732 55.657 54.840 0.142 0.000 0.872 407 L CB -0.167 41.941 42.059 0.081 0.000 0.992 407 L HN 0.359 nan 8.230 nan 0.000 0.447 408 G N -2.989 106.005 108.800 0.323 0.000 3.126 408 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.224 408 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.224 408 G C 0.504 175.630 174.900 0.377 0.000 1.142 408 G CA -0.300 45.044 45.100 0.406 0.000 0.759 408 G HN 0.269 nan 8.290 nan 0.000 0.550 409 H N 1.996 121.231 119.070 0.274 0.000 2.928 409 H HA 0.077 4.633 4.556 -0.000 0.000 0.338 409 H C -1.091 174.211 175.328 -0.042 0.000 1.047 409 H CA -1.052 55.013 56.048 0.028 0.000 1.435 409 H CB 2.013 31.806 29.762 0.051 0.000 1.428 409 H HN 0.009 nan 8.280 nan 0.000 0.590 410 P HA -0.143 nan 4.420 nan 0.000 0.221 410 P C 0.657 178.174 177.300 0.361 0.000 1.145 410 P CA 1.125 64.192 63.100 -0.056 0.000 0.795 410 P CB 0.078 31.644 31.700 -0.224 0.000 0.775 411 W N 0.144 121.623 121.300 0.298 0.000 3.220 411 W HA 0.506 5.166 4.660 -0.000 0.000 0.328 411 W C 1.127 177.706 176.519 0.100 0.000 1.205 411 W CA 0.442 57.900 57.345 0.188 0.000 1.773 411 W CB -0.570 29.002 29.460 0.186 0.000 1.086 411 W HN 0.051 nan 8.180 nan 0.000 0.622 412 G N 0.881 109.875 108.800 0.322 0.000 2.549 412 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.404 412 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.404 412 G C 0.649 175.594 174.900 0.074 0.000 1.292 412 G CA -0.171 45.022 45.100 0.156 0.000 0.935 412 G HN -0.038 nan 8.290 nan 0.000 0.512 413 N N -0.009 118.705 118.700 0.023 0.000 2.106 413 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 413 N C 2.743 178.204 175.510 -0.082 0.000 1.029 413 N CA 2.568 55.605 53.050 -0.021 0.000 0.848 413 N CB -0.728 37.737 38.487 -0.037 0.000 1.007 413 N HN 1.087 nan 8.380 nan 0.000 0.423 414 A N 1.413 124.172 122.820 -0.101 0.000 1.877 414 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 414 A C -0.221 177.280 177.584 -0.138 0.000 1.186 414 A CA 1.321 53.282 52.037 -0.127 0.000 0.620 414 A CB -1.504 17.416 19.000 -0.133 0.000 0.822 414 A HN 0.236 nan 8.150 nan 0.000 0.443 415 P HA -0.062 nan 4.420 nan 0.000 0.217 415 P C 1.730 178.673 177.300 -0.595 0.000 1.150 415 P CA 1.607 64.540 63.100 -0.277 0.000 0.832 415 P CB -0.316 31.316 31.700 -0.115 0.000 0.787 416 G N 0.269 108.719 108.800 -0.582 0.000 2.421 416 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 416 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 416 G C 1.665 176.470 174.900 -0.158 0.000 1.171 416 G CA 0.991 45.898 45.100 -0.322 0.000 0.775 416 G HN 0.308 nan 8.290 nan 0.000 0.543 417 A N 1.252 123.991 122.820 -0.135 0.000 1.877 417 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 417 A C 2.843 180.354 177.584 -0.121 0.000 1.186 417 A CA 2.420 54.393 52.037 -0.107 0.000 0.620 417 A CB -0.904 18.040 19.000 -0.093 0.000 0.822 417 A HN 0.847 nan 8.150 nan 0.000 0.443 418 A N -0.209 122.532 122.820 -0.131 0.000 1.933 418 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 418 A C 2.503 180.024 177.584 -0.104 0.000 1.175 418 A CA 2.186 54.162 52.037 -0.102 0.000 0.628 418 A CB -1.011 17.934 19.000 -0.092 0.000 0.814 418 A HN 1.071 nan 8.150 nan 0.000 0.444 419 A N 0.347 123.081 122.820 -0.143 0.000 1.877 419 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 419 A C 1.905 179.402 177.584 -0.145 0.000 1.186 419 A CA 1.869 53.836 52.037 -0.118 0.000 0.620 419 A CB -0.882 18.077 19.000 -0.069 0.000 0.822 419 A HN 0.698 nan 8.150 nan 0.000 0.443 420 N N -1.134 117.441 118.700 -0.208 0.000 2.120 420 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 420 N C 1.963 177.340 175.510 -0.221 0.000 1.024 420 N CA 1.379 54.215 53.050 -0.357 0.000 0.852 420 N CB -0.148 38.008 38.487 -0.553 0.000 1.003 420 N HN 0.431 nan 8.380 nan 0.000 0.424 421 R N 1.166 121.585 120.500 -0.135 0.000 2.073 421 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 421 R C 1.772 178.048 176.300 -0.040 0.000 1.134 421 R CA 1.125 57.182 56.100 -0.072 0.000 0.952 421 R CB -0.800 29.469 30.300 -0.052 0.000 0.850 421 R HN 0.019 nan 8.270 nan 0.000 0.433 422 V N 0.898 120.800 119.914 -0.019 0.000 2.287 422 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 422 V C 2.386 178.477 176.094 -0.005 0.000 1.053 422 V CA 2.079 64.403 62.300 0.040 0.000 1.027 422 V CB -1.078 30.815 31.823 0.117 0.000 0.646 422 V HN 0.565 nan 8.190 nan 0.000 0.447 423 A N -0.221 122.563 122.820 -0.060 0.000 1.908 423 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 423 A C 2.182 179.736 177.584 -0.052 0.000 1.181 423 A CA 2.264 54.251 52.037 -0.082 0.000 0.627 423 A CB -0.630 18.281 19.000 -0.147 0.000 0.818 423 A HN 0.473 nan 8.150 nan 0.000 0.445 424 L N 0.058 121.250 121.223 -0.051 0.000 2.017 424 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 424 L C 2.192 179.059 176.870 -0.005 0.000 1.073 424 L CA 2.520 57.354 54.840 -0.010 0.000 0.745 424 L CB -0.668 41.391 42.059 -0.001 0.000 0.894 424 L HN 0.520 nan 8.230 nan 0.000 0.432 425 E N -0.466 119.725 120.200 -0.014 0.000 2.106 425 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 425 E C 2.140 178.722 176.600 -0.030 0.000 0.984 425 E CA 0.982 57.372 56.400 -0.016 0.000 0.806 425 E CB -0.259 29.431 29.700 -0.015 0.000 0.750 425 E HN 0.674 nan 8.360 nan 0.000 0.458 426 A N 0.861 123.658 122.820 -0.037 0.000 1.898 426 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 426 A C 2.441 180.006 177.584 -0.032 0.000 1.181 426 A CA 1.141 53.147 52.037 -0.053 0.000 0.620 426 A CB -0.817 18.152 19.000 -0.051 0.000 0.819 426 A HN 0.340 nan 8.150 nan 0.000 0.442 427 C N -1.089 118.204 119.300 -0.013 0.000 2.429 427 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 427 C C 3.052 178.048 174.990 0.009 0.000 1.262 427 C CA 1.514 60.536 59.018 0.007 0.000 1.733 427 C CB -1.493 26.263 27.740 0.027 0.000 2.010 427 C HN 0.648 nan 8.230 nan 0.000 0.483 428 T N 0.201 114.760 114.554 0.008 0.000 2.652 428 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 428 T C 1.869 176.569 174.700 -0.000 0.000 1.039 428 T CA 1.846 63.953 62.100 0.011 0.000 1.153 428 T CB -0.438 68.437 68.868 0.012 0.000 0.863 428 T HN 0.668 nan 8.240 nan 0.000 0.428 429 Q N 0.587 120.377 119.800 -0.016 0.000 2.061 429 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 429 Q C 2.506 178.492 176.000 -0.023 0.000 0.984 429 Q CA 1.655 57.441 55.803 -0.027 0.000 0.846 429 Q CB -0.324 28.382 28.738 -0.053 0.000 0.902 429 Q HN 0.541 nan 8.270 nan 0.000 0.421 430 A N 1.404 124.211 122.820 -0.021 0.000 1.877 430 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 430 A C 2.164 179.746 177.584 -0.003 0.000 1.186 430 A CA 1.589 53.617 52.037 -0.014 0.000 0.620 430 A CB -0.779 18.216 19.000 -0.009 0.000 0.822 430 A HN 0.435 nan 8.150 nan 0.000 0.443 431 R N 0.159 120.661 120.500 0.004 0.000 2.083 431 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 431 R C 1.874 178.178 176.300 0.006 0.000 1.137 431 R CA 1.957 58.063 56.100 0.010 0.000 0.951 431 R CB -0.607 29.704 30.300 0.018 0.000 0.851 431 R HN 0.750 nan 8.270 nan 0.000 0.434 432 N N 0.109 118.811 118.700 0.003 0.000 2.205 432 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 432 N C 1.118 176.626 175.510 -0.003 0.000 1.015 432 N CA 1.153 54.204 53.050 0.001 0.000 0.862 432 N CB -0.032 38.455 38.487 -0.001 0.000 0.986 432 N HN 0.434 nan 8.380 nan 0.000 0.429 433 E N -0.431 119.764 120.200 -0.007 0.000 2.502 433 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 433 E C 0.932 177.528 176.600 -0.005 0.000 1.062 433 E CA 0.133 56.528 56.400 -0.010 0.000 0.867 433 E CB 0.342 30.032 29.700 -0.017 0.000 0.888 433 E HN 0.476 nan 8.360 nan 0.000 0.510 434 G N 1.593 110.392 108.800 -0.002 0.000 2.179 434 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 434 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 434 G C 0.151 175.053 174.900 0.003 0.000 0.990 434 G CA -0.520 44.580 45.100 0.001 0.000 0.646 434 G HN 0.039 nan 8.290 nan 0.000 0.517 435 R N 0.715 121.217 120.500 0.003 0.000 2.539 435 R HA 0.330 4.670 4.340 -0.000 0.000 0.275 435 R C -0.801 175.506 176.300 0.011 0.000 1.077 435 R CA -0.419 55.685 56.100 0.007 0.000 1.097 435 R CB 0.732 31.036 30.300 0.006 0.000 1.018 435 R HN 0.208 nan 8.270 nan 0.000 0.483 436 D N 3.323 123.731 120.400 0.014 0.000 2.380 436 D HA 0.063 4.703 4.640 -0.000 0.000 0.230 436 D C 1.096 177.410 176.300 0.024 0.000 1.154 436 D CA -0.181 53.829 54.000 0.016 0.000 0.859 436 D CB 0.823 41.632 40.800 0.014 0.000 1.045 436 D HN 0.414 nan 8.370 nan 0.000 0.495 437 L N 3.132 124.371 121.223 0.027 0.000 2.191 437 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 437 L C 2.390 179.286 176.870 0.044 0.000 1.103 437 L CA 1.023 55.886 54.840 0.038 0.000 0.769 437 L CB -0.204 41.881 42.059 0.043 0.000 0.908 437 L HN 0.438 nan 8.230 nan 0.000 0.438 438 A N 0.003 122.843 122.820 0.033 0.000 1.969 438 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 438 A C 2.336 179.941 177.584 0.035 0.000 1.169 438 A CA 1.554 53.611 52.037 0.033 0.000 0.635 438 A CB -0.245 18.766 19.000 0.019 0.000 0.810 438 A HN 0.302 nan 8.150 nan 0.000 0.445 439 R N -1.014 119.506 120.500 0.032 0.000 2.167 439 R HA 0.170 4.510 4.340 -0.000 0.000 0.201 439 R C 1.276 177.599 176.300 0.039 0.000 1.024 439 R CA 1.009 57.127 56.100 0.031 0.000 1.053 439 R CB 0.123 30.436 30.300 0.022 0.000 0.987 439 R HN 0.544 nan 8.270 nan 0.000 0.493 440 E N -0.460 119.764 120.200 0.040 0.000 2.476 440 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 440 E C 1.293 177.928 176.600 0.060 0.000 1.029 440 E CA 0.148 56.574 56.400 0.044 0.000 0.896 440 E CB 0.912 30.631 29.700 0.032 0.000 1.012 440 E HN 0.394 nan 8.360 nan 0.000 0.475 441 G N 1.419 110.262 108.800 0.072 0.000 2.446 441 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 441 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 441 G C 1.521 176.498 174.900 0.129 0.000 1.168 441 G CA 0.835 45.990 45.100 0.092 0.000 0.771 441 G HN 0.392 nan 8.290 nan 0.000 0.551 442 G N 0.855 109.751 108.800 0.161 0.000 2.469 442 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 442 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 442 G C 1.489 176.506 174.900 0.194 0.000 1.150 442 G CA 1.442 46.684 45.100 0.236 0.000 0.763 442 G HN 0.360 nan 8.290 nan 0.000 0.561 443 D N 0.102 120.573 120.400 0.118 0.000 2.144 443 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 443 D C 2.798 179.135 176.300 0.063 0.000 0.978 443 D CA 0.721 54.773 54.000 0.086 0.000 0.833 443 D CB -0.433 40.401 40.800 0.058 0.000 0.961 443 D HN 0.228 nan 8.370 nan 0.000 0.470 444 V N 1.656 121.601 119.914 0.051 0.000 2.295 444 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 444 V C 2.495 178.588 176.094 -0.001 0.000 1.049 444 V CA 1.030 63.342 62.300 0.020 0.000 1.024 444 V CB -0.257 31.576 31.823 0.016 0.000 0.648 444 V HN 0.160 nan 8.190 nan 0.000 0.447 445 I N -0.051 120.514 120.570 -0.008 0.000 2.179 445 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 445 I C 2.664 178.703 176.117 -0.130 0.000 1.088 445 I CA 1.649 62.870 61.300 -0.131 0.000 1.357 445 I CB -1.267 36.571 38.000 -0.270 0.000 1.051 445 I HN 0.313 nan 8.210 nan 0.000 0.409 446 R N 0.343 120.850 120.500 0.011 0.000 2.091 446 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 446 R C 2.448 178.777 176.300 0.049 0.000 1.136 446 R CA 1.767 57.911 56.100 0.072 0.000 0.959 446 R CB -0.295 30.103 30.300 0.163 0.000 0.856 446 R HN 0.303 nan 8.270 nan 0.000 0.437 447 S N 0.456 116.182 115.700 0.043 0.000 2.399 447 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 447 S C 1.976 176.621 174.600 0.074 0.000 1.022 447 S CA 1.183 59.412 58.200 0.048 0.000 0.983 447 S CB -0.041 63.173 63.200 0.023 0.000 0.803 447 S HN 0.476 nan 8.310 nan 0.000 0.480 448 A N 0.687 123.533 122.820 0.044 0.000 1.898 448 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 448 A C 2.372 180.025 177.584 0.115 0.000 1.183 448 A CA 1.233 53.330 52.037 0.100 0.000 0.622 448 A CB -1.179 17.838 19.000 0.028 0.000 0.824 448 A HN 0.633 nan 8.150 nan 0.000 0.444 449 c N -0.132 118.466 118.600 -0.004 0.000 2.413 449 c HA -0.101 4.469 4.570 -0.000 0.000 0.276 449 c C 2.586 176.691 174.090 0.024 0.000 1.248 449 c CA 1.201 57.510 56.329 -0.033 0.000 1.742 449 c CB -1.161 41.297 42.510 -0.087 0.000 2.017 449 c HN 0.579 nan 8.230 nan 0.000 0.481 450 K N -0.813 119.627 120.400 0.068 0.000 2.147 450 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 450 K C 1.846 178.520 176.600 0.123 0.000 1.049 450 K CA 1.845 58.182 56.287 0.085 0.000 0.936 450 K CB -0.202 32.355 32.500 0.094 0.000 0.722 450 K HN 0.761 nan 8.250 nan 0.000 0.446 451 W N 1.006 122.296 121.300 -0.017 0.000 2.481 451 W HA 0.059 4.719 4.660 -0.000 0.000 0.293 451 W C 0.588 177.103 176.519 -0.007 0.000 1.201 451 W CA 0.502 57.840 57.345 -0.011 0.000 1.328 451 W CB 0.263 29.713 29.460 -0.016 0.000 1.112 451 W HN -0.255 nan 8.180 nan 0.000 0.546 452 S N 0.863 116.458 115.700 -0.175 0.000 2.438 452 S HA 0.306 4.776 4.470 -0.000 0.000 0.316 452 S C -1.576 172.905 174.600 -0.199 0.000 1.084 452 S CA -1.582 56.387 58.200 -0.385 0.000 1.107 452 S CB 1.323 64.415 63.200 -0.180 0.000 0.981 452 S HN -0.152 nan 8.310 nan 0.000 0.466 453 P HA -0.067 nan 4.420 nan 0.000 0.216 453 P C 0.928 178.144 177.300 -0.140 0.000 1.150 453 P CA 1.059 64.145 63.100 -0.023 0.000 0.837 453 P CB 0.201 31.989 31.700 0.147 0.000 0.786 454 E N -0.580 119.550 120.200 -0.116 0.000 2.031 454 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 454 E C 1.878 178.358 176.600 -0.200 0.000 0.994 454 E CA 0.859 57.120 56.400 -0.231 0.000 0.800 454 E CB -1.342 28.287 29.700 -0.118 0.000 0.752 454 E HN 0.079 nan 8.360 nan 0.000 0.447 455 L N 0.577 121.712 121.223 -0.147 0.000 2.046 455 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 455 L C 2.054 178.815 176.870 -0.182 0.000 1.077 455 L CA 2.106 56.866 54.840 -0.134 0.000 0.747 455 L CB -1.011 40.990 42.059 -0.096 0.000 0.896 455 L HN 0.132 nan 8.230 nan 0.000 0.432 456 A N -0.426 122.288 122.820 -0.177 0.000 1.892 456 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 456 A C 2.475 179.911 177.584 -0.247 0.000 1.188 456 A CA 2.258 54.197 52.037 -0.163 0.000 0.631 456 A CB -1.277 17.662 19.000 -0.103 0.000 0.822 456 A HN 0.594 nan 8.150 nan 0.000 0.447 457 A N -0.375 122.189 122.820 -0.427 0.000 1.902 457 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 457 A C 2.515 179.699 177.584 -0.667 0.000 1.181 457 A CA 2.252 53.898 52.037 -0.652 0.000 0.623 457 A CB -1.007 17.209 19.000 -1.306 0.000 0.818 457 A HN 1.103 nan 8.150 nan 0.000 0.443 458 A N -0.936 121.571 122.820 -0.521 0.000 1.873 458 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 458 A C 2.309 179.796 177.584 -0.161 0.000 1.186 458 A CA 1.589 53.413 52.037 -0.355 0.000 0.616 458 A CB -1.342 17.704 19.000 0.076 0.000 0.823 458 A HN 0.604 nan 8.150 nan 0.000 0.442 459 c N -0.688 117.828 118.600 -0.140 0.000 2.401 459 c HA -0.131 4.439 4.570 -0.000 0.000 0.276 459 c C 2.683 176.931 174.090 0.264 0.000 1.233 459 c CA 1.274 57.613 56.329 0.017 0.000 1.753 459 c CB -1.181 41.247 42.510 -0.136 0.000 2.029 459 c HN 0.635 nan 8.230 nan 0.000 0.478 460 E N 0.361 120.555 120.200 -0.010 0.000 2.051 460 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 460 E C 2.231 178.738 176.600 -0.155 0.000 0.991 460 E CA 1.286 57.652 56.400 -0.056 0.000 0.799 460 E CB -0.101 29.521 29.700 -0.131 0.000 0.748 460 E HN 0.498 nan 8.360 nan 0.000 0.449 461 V N -0.013 119.675 119.914 -0.376 0.000 2.427 461 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 461 V C 1.535 177.340 176.094 -0.481 0.000 1.051 461 V CA 1.202 63.148 62.300 -0.589 0.000 1.048 461 V CB -0.294 30.872 31.823 -1.094 0.000 0.666 461 V HN 0.397 nan 8.190 nan 0.000 0.456 462 W N -0.319 120.914 121.300 -0.110 0.000 3.123 462 W HA 0.322 4.982 4.660 0.000 0.000 0.383 462 W C 1.891 178.271 176.519 -0.232 0.000 1.102 462 W CA -0.837 56.347 57.345 -0.268 0.000 1.865 462 W CB -0.330 28.748 29.460 -0.637 0.000 1.111 462 W HN 0.268 nan 8.180 nan 0.000 0.621 463 K N 1.204 121.627 120.400 0.039 0.000 2.074 463 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 463 K C 1.266 177.652 176.600 -0.357 0.000 1.048 463 K CA 1.625 57.738 56.287 -0.291 0.000 0.926 463 K CB 0.279 32.674 32.500 -0.176 0.000 0.713 463 K HN -0.099 nan 8.250 nan 0.000 0.444 464 E N 0.309 120.401 120.200 -0.179 0.000 2.479 464 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 464 E C 0.008 176.543 176.600 -0.108 0.000 1.049 464 E CA 0.137 56.445 56.400 -0.154 0.000 0.870 464 E CB 0.350 29.981 29.700 -0.115 0.000 0.944 464 E HN 0.244 nan 8.360 nan 0.000 0.492 465 I N 1.895 122.438 120.570 -0.046 0.000 2.337 465 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 465 I C 0.316 176.452 176.117 0.032 0.000 1.046 465 I CA -0.056 61.237 61.300 -0.011 0.000 1.324 465 I CB 0.147 38.210 38.000 0.105 0.000 1.409 465 I HN -0.280 nan 8.210 nan 0.000 0.494 466 K N 5.378 125.660 120.400 -0.197 0.000 2.477 466 K HA 0.603 4.923 4.320 -0.000 0.000 0.255 466 K C -1.457 174.926 176.600 -0.361 0.000 0.952 466 K CA -0.553 55.669 56.287 -0.108 0.000 0.826 466 K CB 2.582 35.050 32.500 -0.053 0.000 1.331 466 K HN 0.174 nan 8.250 nan 0.000 0.437 467 F N 1.716 121.768 119.950 0.170 0.000 2.434 467 F HA 0.308 4.835 4.527 -0.000 0.000 0.367 467 F C -0.433 175.448 175.800 0.136 0.000 1.093 467 F CA -0.525 57.597 58.000 0.203 0.000 1.085 467 F CB 1.458 40.602 39.000 0.240 0.000 1.322 467 F HN 0.283 nan 8.300 nan 0.000 0.452 468 E N 3.654 123.858 120.200 0.007 0.000 2.235 468 E HA 0.543 4.893 4.350 -0.000 0.000 0.252 468 E C -1.300 175.103 176.600 -0.327 0.000 0.886 468 E CA -0.450 55.914 56.400 -0.061 0.000 0.767 468 E CB 1.739 31.386 29.700 -0.088 0.000 1.205 468 E HN 0.317 nan 8.360 nan 0.000 0.421 469 F N 0.470 120.468 119.950 0.080 0.000 2.613 469 F HA 0.195 4.722 4.527 -0.000 0.000 0.314 469 F C 0.064 175.895 175.800 0.051 0.000 1.075 469 F CA -1.201 56.838 58.000 0.065 0.000 0.945 469 F CB 1.497 40.542 39.000 0.075 0.000 1.310 469 F HN 0.248 nan 8.300 nan 0.000 0.467 470 D N 1.133 121.678 120.400 0.241 0.000 2.487 470 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 470 D C -0.367 176.018 176.300 0.141 0.000 1.154 470 D CA 0.520 54.610 54.000 0.150 0.000 0.876 470 D CB 0.691 41.562 40.800 0.118 0.000 1.161 470 D HN 0.408 nan 8.370 nan 0.000 0.478 471 T N 6.024 120.643 114.554 0.110 0.000 2.834 471 T HA 0.069 4.419 4.350 -0.000 0.000 0.298 471 T C 1.506 176.254 174.700 0.079 0.000 0.966 471 T CA -0.715 61.441 62.100 0.095 0.000 1.141 471 T CB 0.674 69.594 68.868 0.087 0.000 0.905 471 T HN 0.302 nan 8.240 nan 0.000 0.535 472 I N 1.914 122.526 120.570 0.069 0.000 2.296 472 I HA 0.004 4.174 4.170 -0.000 0.000 0.242 472 I C 1.496 177.660 176.117 0.078 0.000 1.087 472 I CA 0.943 62.280 61.300 0.061 0.000 1.393 472 I CB -0.751 37.273 38.000 0.040 0.000 1.093 472 I HN 0.574 nan 8.210 nan 0.000 0.421 473 D N 2.706 123.160 120.400 0.090 0.000 2.600 473 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 473 D C 0.104 176.495 176.300 0.151 0.000 1.119 473 D CA 0.156 54.235 54.000 0.131 0.000 1.051 473 D CB -0.294 40.588 40.800 0.137 0.000 1.106 473 D HN 0.074 nan 8.370 nan 0.000 0.491 474 K N 1.503 121.976 120.400 0.120 0.000 2.118 474 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 474 K C 0.647 177.313 176.600 0.109 0.000 1.000 474 K CA -0.809 55.540 56.287 0.103 0.000 0.929 474 K CB 1.384 33.929 32.500 0.074 0.000 1.021 474 K HN 0.274 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.275 121.223 0.087 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.881 54.840 0.069 0.000 0.813 475 L CB 0.000 42.075 42.059 0.027 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502