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 2vdh_1_G DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGSTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTVVGKLEGE REVTLGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA cKWSPELAAA DATA SEQUENCE cEVWKEIKFE FDTIDKL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.588 177.584 0.006 0.000 1.274 9 A CA 0.000 52.040 52.037 0.005 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 G N 0.178 108.985 108.800 0.011 0.000 2.504 10 G HA2 0.681 4.643 3.960 0.003 0.000 0.257 10 G HA3 0.681 4.643 3.960 0.003 0.000 0.257 10 G C 0.555 175.465 174.900 0.016 0.000 1.451 10 G CA 0.117 45.224 45.100 0.012 0.000 1.059 10 G HN 2.137 nan 8.290 nan 0.000 0.550 11 A N -0.439 122.393 122.820 0.021 0.000 2.350 11 A HA 0.633 4.955 4.320 0.003 0.000 0.293 11 A C 0.727 178.340 177.584 0.050 0.000 1.231 11 A CA 0.342 52.395 52.037 0.028 0.000 0.883 11 A CB -0.181 18.833 19.000 0.023 0.000 1.133 11 A HN 1.119 nan 8.150 nan 0.000 0.533 12 G N 0.616 109.450 108.800 0.056 0.000 2.753 12 G HA2 0.516 4.478 3.960 0.003 0.000 0.285 12 G HA3 0.516 4.478 3.960 0.003 0.000 0.285 12 G C -0.632 174.363 174.900 0.158 0.000 1.344 12 G CA -0.658 44.500 45.100 0.097 0.000 1.050 12 G HN 0.671 nan 8.290 nan 0.000 0.532 13 F N 1.048 121.019 119.950 0.036 0.000 2.424 13 F HA 0.531 5.060 4.527 0.003 0.000 0.356 13 F C 0.290 176.104 175.800 0.024 0.000 1.110 13 F CA -1.011 57.019 58.000 0.050 0.000 1.161 13 F CB 1.015 40.074 39.000 0.097 0.000 1.115 13 F HN 0.135 nan 8.300 nan 0.000 0.507 14 K N 6.348 126.472 120.400 -0.460 0.000 2.507 14 K HA 0.605 4.927 4.320 0.003 0.000 0.253 14 K C -0.808 175.371 176.600 -0.702 0.000 0.969 14 K CA -0.602 55.345 56.287 -0.567 0.000 0.908 14 K CB 1.162 33.522 32.500 -0.233 0.000 1.127 14 K HN 0.819 nan 8.250 nan 0.000 0.437 15 A N 2.437 124.686 122.820 -0.952 0.000 2.445 15 A HA 0.600 4.922 4.320 0.003 0.000 0.242 15 A C 0.462 177.917 177.584 -0.215 0.000 1.075 15 A CA 0.892 52.642 52.037 -0.479 0.000 0.777 15 A CB 0.107 18.936 19.000 -0.285 0.000 1.013 15 A HN 0.974 nan 8.150 nan 0.000 0.493 16 G N -0.988 107.737 108.800 -0.124 0.000 2.355 16 G HA2 0.356 4.317 3.960 0.003 0.000 0.619 16 G HA3 0.356 4.317 3.960 0.003 0.000 0.619 16 G C -1.032 173.804 174.900 -0.107 0.000 1.337 16 G CA -0.418 44.624 45.100 -0.096 0.000 0.993 16 G HN 1.397 nan 8.290 nan 0.000 0.599 17 V N 1.663 121.539 119.914 -0.063 0.000 2.465 17 V HA 0.660 4.782 4.120 0.003 0.000 0.279 17 V C 0.686 176.750 176.094 -0.049 0.000 1.045 17 V CA 0.417 62.685 62.300 -0.053 0.000 0.938 17 V CB 1.158 33.020 31.823 0.065 0.000 0.986 17 V HN 1.051 nan 8.190 nan 0.000 0.467 18 K N 1.928 122.280 120.400 -0.080 0.000 2.409 18 K HA 0.610 4.932 4.320 0.003 0.000 0.252 18 K C -1.320 175.226 176.600 -0.089 0.000 1.036 18 K CA -1.066 55.185 56.287 -0.059 0.000 0.871 18 K CB 1.610 34.085 32.500 -0.042 0.000 1.374 18 K HN 0.327 nan 8.250 nan 0.000 0.459 19 D N 0.884 121.264 120.400 -0.032 0.000 2.455 19 D HA 0.023 4.665 4.640 0.003 0.000 0.241 19 D C 0.583 176.904 176.300 0.035 0.000 1.138 19 D CA 0.243 54.246 54.000 0.005 0.000 0.877 19 D CB 0.200 41.029 40.800 0.049 0.000 1.187 19 D HN 0.438 nan 8.370 nan 0.000 0.451 20 Y N 1.332 121.695 120.300 0.105 0.000 2.224 20 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 20 Y C 2.372 178.398 175.900 0.210 0.000 1.146 20 Y CA 1.188 59.390 58.100 0.170 0.000 1.182 20 Y CB -0.219 38.282 38.460 0.069 0.000 0.983 20 Y HN 0.457 nan 8.280 nan 0.000 0.524 21 R N 0.436 121.104 120.500 0.281 0.000 2.241 21 R HA -0.131 4.211 4.340 0.003 0.000 0.224 21 R C 1.525 177.946 176.300 0.202 0.000 1.101 21 R CA 1.512 57.751 56.100 0.231 0.000 0.995 21 R CB -1.000 29.371 30.300 0.119 0.000 0.870 21 R HN 0.358 nan 8.270 nan 0.000 0.463 22 L N 0.635 121.942 121.223 0.140 0.000 2.275 22 L HA -0.029 4.312 4.340 0.003 0.000 0.215 22 L C 1.439 178.321 176.870 0.020 0.000 1.119 22 L CA 1.296 56.180 54.840 0.073 0.000 0.790 22 L CB -0.056 42.028 42.059 0.041 0.000 0.919 22 L HN 0.290 nan 8.230 nan 0.000 0.443 23 T N -3.237 111.322 114.554 0.008 0.000 3.019 23 T HA 0.062 4.414 4.350 0.003 0.000 0.247 23 T C 1.005 175.490 174.700 -0.359 0.000 0.992 23 T CA 0.239 62.195 62.100 -0.241 0.000 1.036 23 T CB 0.109 68.710 68.868 -0.446 0.000 1.063 23 T HN 0.095 nan 8.240 nan 0.000 0.476 24 Y N -0.267 120.081 120.300 0.080 0.000 2.467 24 Y HA 0.416 4.968 4.550 0.003 0.000 0.250 24 Y C 0.083 176.041 175.900 0.098 0.000 1.155 24 Y CA -1.120 57.013 58.100 0.055 0.000 1.249 24 Y CB 0.399 38.892 38.460 0.055 0.000 1.146 24 Y HN 0.173 nan 8.280 nan 0.000 0.524 25 Y N 2.335 122.689 120.300 0.091 0.000 2.434 25 Y HA 0.394 4.946 4.550 0.002 0.000 0.341 25 Y C 0.039 175.961 175.900 0.037 0.000 0.965 25 Y CA -1.471 56.661 58.100 0.054 0.000 1.205 25 Y CB 0.593 39.079 38.460 0.043 0.000 1.121 25 Y HN 0.034 nan 8.280 nan 0.000 0.507 26 T N 5.618 119.994 114.554 -0.297 0.000 3.317 26 T HA 0.275 4.627 4.350 0.003 0.000 0.361 26 T C -2.331 172.226 174.700 -0.239 0.000 1.499 26 T CA -1.792 60.162 62.100 -0.244 0.000 1.529 26 T CB 1.050 69.852 68.868 -0.109 0.000 0.997 26 T HN 0.449 nan 8.240 nan 0.000 0.624 27 P HA 0.052 nan 4.420 nan 0.000 0.230 27 P C 0.253 177.522 177.300 -0.052 0.000 1.158 27 P CA 0.717 63.647 63.100 -0.283 0.000 0.769 27 P CB 0.246 31.718 31.700 -0.379 0.000 0.807 28 D N -1.901 118.475 120.400 -0.040 0.000 2.340 28 D HA 0.006 4.647 4.640 0.003 0.000 0.217 28 D C 0.343 176.665 176.300 0.038 0.000 1.081 28 D CA -0.299 53.700 54.000 -0.000 0.000 0.842 28 D CB -0.494 40.295 40.800 -0.018 0.000 0.934 28 D HN 0.184 nan 8.370 nan 0.000 0.511 29 Y N 1.783 122.050 120.300 -0.056 0.000 2.526 29 Y HA 0.127 4.679 4.550 0.003 0.000 0.330 29 Y C -0.156 175.679 175.900 -0.108 0.000 1.156 29 Y CA -0.251 57.803 58.100 -0.075 0.000 1.419 29 Y CB 0.612 39.033 38.460 -0.065 0.000 1.250 29 Y HN -0.332 nan 8.280 nan 0.000 0.540 30 V N 8.647 128.124 119.914 -0.729 0.000 2.348 30 V HA 0.195 4.317 4.120 0.003 0.000 0.270 30 V C -0.241 175.222 176.094 -1.052 0.000 1.037 30 V CA -0.822 61.085 62.300 -0.654 0.000 0.872 30 V CB 0.666 32.265 31.823 -0.372 0.000 1.002 30 V HN 0.738 nan 8.190 nan 0.000 0.464 31 V N 4.452 123.875 119.914 -0.819 0.000 2.763 31 V HA 0.356 4.478 4.120 0.003 0.000 0.306 31 V C 0.527 176.384 176.094 -0.395 0.000 1.059 31 V CA -0.427 61.483 62.300 -0.650 0.000 1.138 31 V CB 0.142 31.662 31.823 -0.505 0.000 0.940 31 V HN 0.839 nan 8.190 nan 0.000 0.489 32 R N 2.995 123.350 120.500 -0.242 0.000 2.531 32 R HA 0.277 4.618 4.340 0.003 0.000 0.273 32 R C 0.403 176.646 176.300 -0.095 0.000 1.070 32 R CA -0.466 55.555 56.100 -0.132 0.000 1.112 32 R CB 0.567 30.839 30.300 -0.047 0.000 1.049 32 R HN 0.775 nan 8.270 nan 0.000 0.508 33 D N 0.583 120.940 120.400 -0.072 0.000 2.378 33 D HA -0.091 4.550 4.640 0.003 0.000 0.222 33 D C 1.385 177.666 176.300 -0.032 0.000 0.980 33 D CA 1.341 55.309 54.000 -0.052 0.000 0.907 33 D CB 0.153 40.933 40.800 -0.035 0.000 0.899 33 D HN 0.631 nan 8.370 nan 0.000 0.527 34 T N -2.727 111.817 114.554 -0.017 0.000 3.060 34 T HA 0.031 4.383 4.350 0.003 0.000 0.249 34 T C 0.532 175.238 174.700 0.010 0.000 1.079 34 T CA -0.507 61.598 62.100 0.008 0.000 1.013 34 T CB 0.405 69.290 68.868 0.029 0.000 0.975 34 T HN -0.236 nan 8.240 nan 0.000 0.518 35 D N 1.746 122.148 120.400 0.002 0.000 2.414 35 D HA 0.316 4.958 4.640 0.003 0.000 0.242 35 D C -0.175 176.113 176.300 -0.020 0.000 1.129 35 D CA -0.381 53.638 54.000 0.033 0.000 0.885 35 D CB 0.677 41.502 40.800 0.041 0.000 1.198 35 D HN 0.189 nan 8.370 nan 0.000 0.437 36 I N 2.072 122.656 120.570 0.023 0.000 2.371 36 I HA 0.136 4.307 4.170 0.003 0.000 0.290 36 I C 0.056 176.214 176.117 0.068 0.000 1.028 36 I CA -0.088 61.174 61.300 -0.063 0.000 1.345 36 I CB 0.492 38.339 38.000 -0.256 0.000 1.407 36 I HN 0.053 nan 8.210 nan 0.000 0.501 37 L N 6.188 127.322 121.223 -0.148 0.000 2.334 37 L HA 0.883 5.224 4.340 0.003 0.000 0.276 37 L C -0.144 176.604 176.870 -0.204 0.000 1.014 37 L CA -0.793 53.937 54.840 -0.184 0.000 0.815 37 L CB 1.632 43.341 42.059 -0.582 0.000 1.268 37 L HN 0.654 nan 8.230 nan 0.000 0.428 38 A N 2.110 124.999 122.820 0.115 0.000 2.356 38 A HA 0.859 5.180 4.320 0.003 0.000 0.310 38 A C -0.607 177.036 177.584 0.098 0.000 1.075 38 A CA -0.536 51.531 52.037 0.050 0.000 0.746 38 A CB 1.688 20.666 19.000 -0.037 0.000 1.221 38 A HN 0.752 nan 8.150 nan 0.000 0.443 39 A N 2.094 124.875 122.820 -0.064 0.000 2.273 39 A HA 0.698 5.019 4.320 0.003 0.000 0.320 39 A C -1.120 176.125 177.584 -0.565 0.000 1.358 39 A CA -0.257 51.525 52.037 -0.425 0.000 0.910 39 A CB -0.352 18.236 19.000 -0.687 0.000 1.159 39 A HN 0.613 nan 8.150 nan 0.000 0.526 40 F N 1.734 121.490 119.950 -0.323 0.000 2.404 40 F HA 0.421 4.949 4.527 0.002 0.000 0.354 40 F C 0.984 176.638 175.800 -0.244 0.000 1.122 40 F CA -0.308 57.538 58.000 -0.257 0.000 1.080 40 F CB 1.444 40.303 39.000 -0.235 0.000 1.131 40 F HN 0.590 nan 8.300 nan 0.000 0.471 41 R N 5.346 125.837 120.500 -0.016 0.000 2.248 41 R HA 0.417 4.759 4.340 0.003 0.000 0.328 41 R C -0.885 175.425 176.300 0.018 0.000 1.067 41 R CA -0.169 55.931 56.100 0.001 0.000 0.924 41 R CB 0.475 30.779 30.300 0.006 0.000 1.013 41 R HN 0.834 nan 8.270 nan 0.000 0.454 42 M N 3.643 123.262 119.600 0.032 0.000 2.321 42 M HA 0.295 4.776 4.480 0.003 0.000 0.315 42 M C -1.262 175.084 176.300 0.077 0.000 1.052 42 M CA -0.346 54.959 55.300 0.007 0.000 0.936 42 M CB 2.354 34.938 32.600 -0.026 0.000 1.639 42 M HN 0.452 nan 8.290 nan 0.000 0.433 43 T N 6.037 120.622 114.554 0.051 0.000 2.963 43 T HA 0.465 4.816 4.350 0.003 0.000 0.343 43 T C -2.650 172.088 174.700 0.064 0.000 1.146 43 T CA -1.145 61.001 62.100 0.078 0.000 1.016 43 T CB 0.742 69.646 68.868 0.060 0.000 1.046 43 T HN 0.411 nan 8.240 nan 0.000 0.496 44 P HA 0.151 nan 4.420 nan 0.000 0.272 44 P C 0.098 177.425 177.300 0.045 0.000 1.230 44 P CA -0.614 62.510 63.100 0.041 0.000 0.788 44 P CB 0.572 32.287 31.700 0.025 0.000 0.949 45 Q N 2.018 121.836 119.800 0.030 0.000 2.421 45 Q HA 0.157 4.498 4.340 0.003 0.000 0.255 45 Q C -1.908 174.109 176.000 0.029 0.000 1.013 45 Q CA -1.359 54.461 55.803 0.029 0.000 0.895 45 Q CB -0.616 28.137 28.738 0.026 0.000 1.271 45 Q HN 0.361 nan 8.270 nan 0.000 0.460 46 P HA -0.059 nan 4.420 nan 0.000 0.264 46 P C 0.481 177.793 177.300 0.020 0.000 1.183 46 P CA 0.897 64.013 63.100 0.026 0.000 0.763 46 P CB 0.262 31.975 31.700 0.022 0.000 0.807 47 G N 1.391 110.201 108.800 0.018 0.000 2.157 47 G HA2 -0.188 3.773 3.960 0.003 0.000 0.248 47 G HA3 -0.188 3.773 3.960 0.003 0.000 0.248 47 G C -0.142 174.761 174.900 0.005 0.000 0.979 47 G CA -0.126 44.981 45.100 0.011 0.000 0.650 47 G HN 0.541 nan 8.290 nan 0.000 0.529 48 V N 2.159 122.073 119.914 0.000 0.000 2.328 48 V HA 0.450 4.571 4.120 0.003 0.000 0.278 48 V C -1.615 174.445 176.094 -0.057 0.000 1.021 48 V CA -1.678 60.612 62.300 -0.016 0.000 0.838 48 V CB 1.520 33.340 31.823 -0.006 0.000 0.999 48 V HN 0.125 nan 8.190 nan 0.000 0.447 49 P HA 0.156 nan 4.420 nan 0.000 0.266 49 P C -2.037 175.115 177.300 -0.246 0.000 1.195 49 P CA -1.116 61.897 63.100 -0.144 0.000 0.768 49 P CB 0.203 31.825 31.700 -0.129 0.000 0.838 50 P HA -0.214 nan 4.420 nan 0.000 0.216 50 P C 1.082 178.100 177.300 -0.469 0.000 1.153 50 P CA 1.608 64.342 63.100 -0.610 0.000 0.858 50 P CB 0.021 31.080 31.700 -1.068 0.000 0.789 51 E N -0.575 119.328 120.200 -0.495 0.000 2.110 51 E HA -0.209 4.143 4.350 0.003 0.000 0.193 51 E C 2.025 178.363 176.600 -0.437 0.000 0.988 51 E CA 1.149 57.129 56.400 -0.700 0.000 0.804 51 E CB -0.711 28.445 29.700 -0.906 0.000 0.745 51 E HN 0.269 nan 8.360 nan 0.000 0.458 52 E N 0.042 120.089 120.200 -0.255 0.000 2.106 52 E HA -0.128 4.223 4.350 0.003 0.000 0.192 52 E C 1.844 178.369 176.600 -0.124 0.000 0.984 52 E CA 0.915 57.254 56.400 -0.102 0.000 0.806 52 E CB -0.510 29.170 29.700 -0.033 0.000 0.750 52 E HN 0.308 nan 8.360 nan 0.000 0.458 53 C N -0.541 118.645 119.300 -0.189 0.000 2.466 53 C HA 0.170 4.631 4.460 0.003 0.000 0.278 53 C C 2.656 177.470 174.990 -0.293 0.000 1.288 53 C CA 1.159 60.044 59.018 -0.221 0.000 1.722 53 C CB -1.308 26.316 27.740 -0.194 0.000 2.017 53 C HN 0.621 nan 8.230 nan 0.000 0.488 54 G N 0.051 108.691 108.800 -0.266 0.000 2.422 54 G HA2 -0.053 3.908 3.960 0.003 0.000 0.218 54 G HA3 -0.053 3.908 3.960 0.003 0.000 0.218 54 G C 1.930 176.710 174.900 -0.199 0.000 1.146 54 G CA 1.047 46.010 45.100 -0.229 0.000 0.769 54 G HN 0.699 nan 8.290 nan 0.000 0.547 55 A N 0.982 123.717 122.820 -0.143 0.000 1.969 55 A HA 0.346 4.668 4.320 0.003 0.000 0.218 55 A C 2.753 180.159 177.584 -0.298 0.000 1.169 55 A CA 2.042 54.055 52.037 -0.040 0.000 0.635 55 A CB -0.577 18.503 19.000 0.133 0.000 0.810 55 A HN 0.707 nan 8.150 nan 0.000 0.445 56 A N -0.648 121.844 122.820 -0.547 0.000 1.929 56 A HA 0.089 4.411 4.320 0.003 0.000 0.216 56 A C 2.193 179.198 177.584 -0.965 0.000 1.176 56 A CA 1.530 52.869 52.037 -1.163 0.000 0.628 56 A CB -0.735 17.665 19.000 -1.002 0.000 0.816 56 A HN 0.319 nan 8.150 nan 0.000 0.444 57 V N -0.063 119.422 119.914 -0.716 0.000 2.295 57 V HA -0.243 3.878 4.120 0.003 0.000 0.246 57 V C 3.079 178.868 176.094 -0.508 0.000 1.049 57 V CA 1.941 63.815 62.300 -0.711 0.000 1.024 57 V CB -1.196 30.139 31.823 -0.813 0.000 0.648 57 V HN 0.599 nan 8.190 nan 0.000 0.447 58 A N -0.118 122.480 122.820 -0.372 0.000 1.908 58 A HA -0.155 4.166 4.320 0.003 0.000 0.218 58 A C 2.395 179.793 177.584 -0.310 0.000 1.181 58 A CA 2.315 54.219 52.037 -0.222 0.000 0.627 58 A CB -0.774 18.168 19.000 -0.097 0.000 0.818 58 A HN 0.578 nan 8.150 nan 0.000 0.445 59 A N -0.580 121.854 122.820 -0.644 0.000 1.855 59 A HA -0.094 4.227 4.320 0.003 0.000 0.215 59 A C 1.848 179.137 177.584 -0.491 0.000 1.191 59 A CA 1.428 52.837 52.037 -1.046 0.000 0.613 59 A CB -0.377 17.862 19.000 -1.268 0.000 0.829 59 A HN 0.466 nan 8.150 nan 0.000 0.442 60 E N 0.460 120.389 120.200 -0.451 0.000 2.502 60 E HA -0.033 4.318 4.350 0.003 0.000 0.194 60 E C 1.349 177.869 176.600 -0.133 0.000 1.062 60 E CA 0.858 57.112 56.400 -0.243 0.000 0.867 60 E CB -0.053 29.441 29.700 -0.343 0.000 0.888 60 E HN 0.701 nan 8.360 nan 0.000 0.510 61 S N -0.887 114.746 115.700 -0.111 0.000 2.554 61 S HA 0.125 4.597 4.470 0.003 0.000 0.226 61 S C 1.382 176.042 174.600 0.100 0.000 0.980 61 S CA 0.263 58.483 58.200 0.034 0.000 0.939 61 S CB 0.326 63.606 63.200 0.134 0.000 0.832 61 S HN 0.142 nan 8.310 nan 0.000 0.486 62 S N 1.363 117.093 115.700 0.051 0.000 4.207 62 S HA 0.174 4.645 4.470 0.003 0.000 0.177 62 S C 1.383 176.002 174.600 0.031 0.000 0.981 62 S CA 0.601 58.849 58.200 0.080 0.000 1.097 62 S CB -0.182 63.130 63.200 0.186 0.000 1.525 62 S HN 0.550 nan 8.310 nan 0.000 0.686 63 T N -1.055 113.536 114.554 0.062 0.000 2.969 63 T HA 0.457 4.809 4.350 0.003 0.000 0.258 63 T C 0.861 175.609 174.700 0.080 0.000 0.962 63 T CA 0.440 62.588 62.100 0.081 0.000 0.903 63 T CB 0.016 68.984 68.868 0.167 0.000 1.177 63 T HN 0.712 nan 8.240 nan 0.000 0.511 64 G N 0.443 109.254 108.800 0.018 0.000 2.451 64 G HA2 0.540 4.502 3.960 0.003 0.000 0.303 64 G HA3 0.540 4.502 3.960 0.003 0.000 0.303 64 G C -0.710 174.243 174.900 0.089 0.000 1.166 64 G CA -0.168 44.962 45.100 0.049 0.000 0.884 64 G HN 0.293 nan 8.290 nan 0.000 0.514 65 T N -0.698 113.931 114.554 0.124 0.000 2.676 65 T HA 0.427 4.779 4.350 0.003 0.000 0.269 65 T C 0.790 175.601 174.700 0.185 0.000 0.952 65 T CA -0.508 61.705 62.100 0.189 0.000 1.040 65 T CB 0.755 69.694 68.868 0.117 0.000 1.352 65 T HN 0.669 nan 8.240 nan 0.000 0.554 66 W N 0.642 122.018 121.300 0.127 0.000 2.800 66 W HA 0.303 4.963 4.660 0.001 0.000 0.249 66 W C 0.304 176.785 176.519 -0.063 0.000 1.294 66 W CA 0.322 57.698 57.345 0.052 0.000 1.402 66 W CB -0.984 28.530 29.460 0.089 0.000 1.126 66 W HN 0.520 nan 8.180 nan 0.000 0.652 67 T N 0.709 114.837 114.554 -0.710 0.000 2.864 67 T HA 0.328 4.679 4.350 0.003 0.000 0.299 67 T C -0.539 173.928 174.700 -0.388 0.000 1.166 67 T CA -0.319 61.368 62.100 -0.688 0.000 1.007 67 T CB 1.859 69.948 68.868 -1.299 0.000 1.219 67 T HN -0.236 nan 8.240 nan 0.000 0.506 68 T N 2.470 116.905 114.554 -0.198 0.000 2.851 68 T HA 0.475 4.826 4.350 0.003 0.000 0.298 68 T C 0.169 174.923 174.700 0.091 0.000 0.977 68 T CA -0.386 61.706 62.100 -0.014 0.000 1.126 68 T CB 0.190 69.095 68.868 0.062 0.000 0.916 68 T HN 0.648 nan 8.240 nan 0.000 0.529 69 V N 3.136 123.064 119.914 0.022 0.000 2.581 69 V HA 0.475 4.597 4.120 0.003 0.000 0.303 69 V C 1.229 177.180 176.094 -0.239 0.000 1.041 69 V CA -1.162 61.072 62.300 -0.109 0.000 0.907 69 V CB 1.281 32.961 31.823 -0.238 0.000 0.994 69 V HN 1.048 nan 8.190 nan 0.000 0.442 70 W N 2.659 123.523 121.300 -0.727 0.000 2.425 70 W HA -0.111 4.551 4.660 0.002 0.000 0.277 70 W C 1.430 177.721 176.519 -0.379 0.000 1.231 70 W CA 1.532 58.305 57.345 -0.952 0.000 1.248 70 W CB -1.629 26.969 29.460 -1.437 0.000 1.117 70 W HN 0.757 nan 8.180 nan 0.000 0.568 71 T N -1.050 112.873 114.554 -1.052 0.000 3.007 71 T HA -0.193 4.159 4.350 0.003 0.000 0.270 71 T C 1.117 175.584 174.700 -0.389 0.000 1.107 71 T CA 1.495 63.013 62.100 -0.970 0.000 1.118 71 T CB -0.598 67.620 68.868 -1.083 0.000 0.889 71 T HN -0.086 nan 8.240 nan 0.000 0.506 72 D N 2.164 122.413 120.400 -0.251 0.000 2.172 72 D HA -0.074 4.568 4.640 0.003 0.000 0.196 72 D C 2.351 178.627 176.300 -0.040 0.000 0.999 72 D CA 1.523 55.463 54.000 -0.101 0.000 0.856 72 D CB -0.968 39.810 40.800 -0.037 0.000 0.934 72 D HN 0.598 nan 8.370 nan 0.000 0.453 73 G N 0.259 109.055 108.800 -0.007 0.000 2.448 73 G HA2 -0.170 3.792 3.960 0.003 0.000 0.219 73 G HA3 -0.170 3.792 3.960 0.003 0.000 0.219 73 G C 1.650 176.575 174.900 0.042 0.000 1.127 73 G CA 0.132 45.260 45.100 0.048 0.000 0.766 73 G HN 0.286 nan 8.290 nan 0.000 0.552 74 L N -0.288 120.943 121.223 0.013 0.000 2.395 74 L HA 0.136 4.477 4.340 0.003 0.000 0.218 74 L C 1.761 178.636 176.870 0.009 0.000 1.130 74 L CA 0.551 55.400 54.840 0.015 0.000 0.826 74 L CB -0.104 41.945 42.059 -0.015 0.000 0.941 74 L HN 0.232 nan 8.230 nan 0.000 0.451 75 T N -2.391 112.167 114.554 0.006 0.000 2.718 75 T HA 0.298 4.650 4.350 0.003 0.000 0.267 75 T C -0.448 174.304 174.700 0.087 0.000 0.957 75 T CA -0.468 61.666 62.100 0.056 0.000 1.025 75 T CB 1.941 70.825 68.868 0.026 0.000 1.355 75 T HN -0.113 nan 8.240 nan 0.000 0.572 76 S N 1.572 117.373 115.700 0.167 0.000 2.601 76 S HA 0.365 4.836 4.470 0.003 0.000 0.312 76 S C 0.845 175.513 174.600 0.113 0.000 1.107 76 S CA -0.705 57.548 58.200 0.088 0.000 1.129 76 S CB 0.364 63.571 63.200 0.013 0.000 0.982 76 S HN 0.568 nan 8.310 nan 0.000 0.469 77 L N 4.357 125.617 121.223 0.062 0.000 2.083 77 L HA 0.008 4.350 4.340 0.003 0.000 0.209 77 L C 1.757 178.611 176.870 -0.027 0.000 1.083 77 L CA 1.916 56.781 54.840 0.043 0.000 0.752 77 L CB -0.477 41.570 42.059 -0.019 0.000 0.899 77 L HN 0.608 nan 8.230 nan 0.000 0.433 78 D N -0.909 119.450 120.400 -0.069 0.000 2.123 78 D HA -0.238 4.404 4.640 0.003 0.000 0.196 78 D C 2.306 178.522 176.300 -0.141 0.000 0.992 78 D CA 1.159 55.095 54.000 -0.108 0.000 0.833 78 D CB -0.122 40.627 40.800 -0.086 0.000 0.954 78 D HN 0.282 nan 8.370 nan 0.000 0.455 79 R N -0.825 119.555 120.500 -0.200 0.000 2.092 79 R HA -0.140 4.201 4.340 0.003 0.000 0.231 79 R C 1.543 177.569 176.300 -0.457 0.000 1.119 79 R CA 1.169 57.035 56.100 -0.390 0.000 0.970 79 R CB -0.023 29.901 30.300 -0.627 0.000 0.864 79 R HN 0.253 nan 8.270 nan 0.000 0.440 80 Y N 0.413 120.694 120.300 -0.033 0.000 2.507 80 Y HA 0.129 4.681 4.550 0.004 0.000 0.263 80 Y C 0.262 176.159 175.900 -0.005 0.000 1.093 80 Y CA -0.144 57.942 58.100 -0.023 0.000 1.285 80 Y CB 0.164 38.608 38.460 -0.026 0.000 1.115 80 Y HN -0.042 nan 8.280 nan 0.000 0.533 81 K N 1.157 121.621 120.400 0.108 0.000 2.355 81 K HA 0.334 4.655 4.320 0.003 0.000 0.270 81 K C 0.617 177.265 176.600 0.079 0.000 1.003 81 K CA 0.050 56.421 56.287 0.140 0.000 0.957 81 K CB 0.597 33.114 32.500 0.028 0.000 0.939 81 K HN 0.121 nan 8.250 nan 0.000 0.482 82 G N 2.193 111.080 108.800 0.145 0.000 2.527 82 G HA2 0.253 4.214 3.960 0.003 0.000 0.248 82 G HA3 0.253 4.214 3.960 0.003 0.000 0.248 82 G C -0.811 174.081 174.900 -0.014 0.000 1.231 82 G CA -0.918 44.156 45.100 -0.044 0.000 0.838 82 G HN 0.639 nan 8.290 nan 0.000 0.570 83 R N 0.234 120.648 120.500 -0.144 0.000 2.502 83 R HA 0.252 4.593 4.340 0.003 0.000 0.298 83 R C -1.081 175.256 176.300 0.062 0.000 1.018 83 R CA -0.626 55.427 56.100 -0.078 0.000 0.899 83 R CB 1.688 31.782 30.300 -0.344 0.000 1.181 83 R HN 0.532 nan 8.270 nan 0.000 0.444 84 C N 5.232 124.598 119.300 0.110 0.000 2.520 84 C HA 0.188 4.650 4.460 0.003 0.000 0.369 84 C C 1.042 176.154 174.990 0.203 0.000 1.244 84 C CA -0.364 58.746 59.018 0.154 0.000 1.677 84 C CB -1.174 26.676 27.740 0.183 0.000 2.324 84 C HN 0.976 nan 8.230 nan 0.000 0.557 85 Y N 2.012 122.405 120.300 0.155 0.000 2.467 85 Y HA 0.531 5.083 4.550 0.002 0.000 0.250 85 Y C 0.180 176.158 175.900 0.130 0.000 1.155 85 Y CA -0.450 57.715 58.100 0.109 0.000 1.249 85 Y CB 0.023 38.600 38.460 0.195 0.000 1.146 85 Y HN 0.523 nan 8.280 nan 0.000 0.524 86 D N 0.536 120.870 120.400 -0.111 0.000 2.836 86 D HA 0.437 5.078 4.640 0.003 0.000 0.215 86 D C -1.697 174.713 176.300 0.182 0.000 1.255 86 D CA -0.356 53.653 54.000 0.015 0.000 0.822 86 D CB 1.802 42.496 40.800 -0.177 0.000 1.656 86 D HN 0.185 nan 8.370 nan 0.000 0.511 87 I N 2.181 122.882 120.570 0.220 0.000 2.478 87 I HA 0.319 4.491 4.170 0.003 0.000 0.287 87 I C -0.475 175.778 176.117 0.227 0.000 1.042 87 I CA -0.688 60.733 61.300 0.202 0.000 1.067 87 I CB 2.156 40.200 38.000 0.074 0.000 1.233 87 I HN 0.234 nan 8.210 nan 0.000 0.431 88 E N 8.562 128.928 120.200 0.277 0.000 2.145 88 E HA 0.432 4.783 4.350 0.003 0.000 0.270 88 E C -2.478 174.261 176.600 0.232 0.000 0.906 88 E CA -2.123 54.427 56.400 0.251 0.000 0.761 88 E CB 1.817 31.712 29.700 0.324 0.000 1.116 88 E HN 0.213 nan 8.360 nan 0.000 0.408 89 P HA 0.008 nan 4.420 nan 0.000 0.271 89 P C -0.518 176.773 177.300 -0.015 0.000 1.218 89 P CA -0.266 62.874 63.100 0.067 0.000 0.780 89 P CB 0.999 32.737 31.700 0.064 0.000 0.901 90 V N 5.055 124.897 119.914 -0.120 0.000 2.383 90 V HA 0.224 4.345 4.120 0.003 0.000 0.275 90 V C -1.736 174.314 176.094 -0.073 0.000 1.036 90 V CA -1.778 60.479 62.300 -0.072 0.000 0.889 90 V CB 0.807 32.583 31.823 -0.077 0.000 0.985 90 V HN 0.572 nan 8.190 nan 0.000 0.459 91 P HA 0.271 nan 4.420 nan 0.000 0.271 91 P C 0.728 178.010 177.300 -0.030 0.000 1.233 91 P CA 0.686 63.768 63.100 -0.031 0.000 0.764 91 P CB 1.048 32.737 31.700 -0.019 0.000 0.825 92 G N 1.848 110.629 108.800 -0.033 0.000 2.163 92 G HA2 -0.130 3.831 3.960 0.003 0.000 0.213 92 G HA3 -0.130 3.831 3.960 0.003 0.000 0.213 92 G C -0.270 174.610 174.900 -0.034 0.000 0.991 92 G CA -0.422 44.663 45.100 -0.025 0.000 0.653 92 G HN 0.555 nan 8.290 nan 0.000 0.518 93 E N 0.207 120.371 120.200 -0.059 0.000 2.292 93 E HA 0.324 4.676 4.350 0.003 0.000 0.272 93 E C -0.188 176.346 176.600 -0.111 0.000 0.881 93 E CA -0.707 55.646 56.400 -0.078 0.000 0.754 93 E CB 1.527 31.169 29.700 -0.096 0.000 1.201 93 E HN 0.139 nan 8.360 nan 0.000 0.425 94 D N 0.770 121.119 120.400 -0.085 0.000 2.194 94 D HA -0.085 4.556 4.640 0.003 0.000 0.204 94 D C 0.696 176.923 176.300 -0.122 0.000 0.964 94 D CA 0.898 54.851 54.000 -0.078 0.000 0.846 94 D CB 0.432 41.213 40.800 -0.032 0.000 0.962 94 D HN 0.224 nan 8.370 nan 0.000 0.490 95 N N 0.005 118.622 118.700 -0.137 0.000 2.377 95 N HA 0.043 4.784 4.740 0.003 0.000 0.259 95 N C -1.034 174.373 175.510 -0.172 0.000 1.332 95 N CA -0.023 52.964 53.050 -0.104 0.000 0.877 95 N CB 0.671 39.164 38.487 0.010 0.000 1.299 95 N HN -0.029 nan 8.380 nan 0.000 0.501 96 Q N 0.228 119.798 119.800 -0.384 0.000 2.337 96 Q HA 0.415 4.756 4.340 0.003 0.000 0.266 96 Q C -1.456 174.206 176.000 -0.564 0.000 1.023 96 Q CA -0.666 54.965 55.803 -0.287 0.000 0.829 96 Q CB 1.908 30.564 28.738 -0.135 0.000 1.306 96 Q HN 0.227 nan 8.270 nan 0.000 0.449 97 Y N 1.150 121.445 120.300 -0.009 0.000 2.492 97 Y HA 0.401 4.952 4.550 0.002 0.000 0.346 97 Y C -0.391 175.493 175.900 -0.026 0.000 0.997 97 Y CA -1.094 57.001 58.100 -0.009 0.000 1.025 97 Y CB 1.431 39.877 38.460 -0.024 0.000 1.263 97 Y HN 0.415 nan 8.280 nan 0.000 0.454 98 I N 2.945 123.590 120.570 0.126 0.000 2.301 98 I HA 0.425 4.596 4.170 0.003 0.000 0.292 98 I C 0.209 176.276 176.117 -0.084 0.000 1.046 98 I CA -0.544 60.735 61.300 -0.034 0.000 1.282 98 I CB 0.374 38.336 38.000 -0.062 0.000 1.409 98 I HN 0.700 nan 8.210 nan 0.000 0.484 99 A N 7.511 130.259 122.820 -0.119 0.000 2.290 99 A HA 0.611 4.933 4.320 0.003 0.000 0.310 99 A C -1.157 176.316 177.584 -0.185 0.000 1.202 99 A CA -0.333 51.660 52.037 -0.074 0.000 0.837 99 A CB 0.282 19.259 19.000 -0.038 0.000 1.139 99 A HN 0.549 nan 8.150 nan 0.000 0.509 100 Y N 1.636 121.885 120.300 -0.085 0.000 2.331 100 Y HA 0.486 5.038 4.550 0.003 0.000 0.338 100 Y C 0.049 175.800 175.900 -0.249 0.000 0.976 100 Y CA -0.405 57.569 58.100 -0.209 0.000 1.137 100 Y CB 1.885 39.985 38.460 -0.599 0.000 1.172 100 Y HN 0.393 nan 8.280 nan 0.000 0.478 101 V N 3.097 123.130 119.914 0.197 0.000 2.604 101 V HA 0.810 4.931 4.120 0.003 0.000 0.305 101 V C -0.368 175.825 176.094 0.165 0.000 1.043 101 V CA -1.029 61.349 62.300 0.130 0.000 0.888 101 V CB 1.659 33.499 31.823 0.029 0.000 0.995 101 V HN 0.838 nan 8.190 nan 0.000 0.429 102 A N 4.163 127.037 122.820 0.091 0.000 2.318 102 A HA 0.895 5.217 4.320 0.003 0.000 0.324 102 A C -1.348 176.100 177.584 -0.226 0.000 1.170 102 A CA -0.339 51.713 52.037 0.026 0.000 0.810 102 A CB 0.666 19.728 19.000 0.104 0.000 1.198 102 A HN 0.716 nan 8.150 nan 0.000 0.484 106 D N 1.700 122.181 120.400 0.135 0.000 2.351 106 D HA -0.026 4.616 4.640 0.003 0.000 0.216 106 D C 1.995 178.329 176.300 0.056 0.000 0.968 106 D CA 1.147 55.228 54.000 0.135 0.000 0.899 106 D CB 0.048 40.980 40.800 0.221 0.000 0.907 106 D HN 0.433 nan 8.370 nan 0.000 0.514 107 L N -0.875 120.288 121.223 -0.100 0.000 2.395 107 L HA 0.041 4.382 4.340 0.003 0.000 0.218 107 L C 0.141 176.645 176.870 -0.610 0.000 1.130 107 L CA 0.311 54.890 54.840 -0.435 0.000 0.826 107 L CB -0.092 41.551 42.059 -0.694 0.000 0.941 107 L HN -0.100 nan 8.230 nan 0.000 0.451 108 F N -0.388 119.523 119.950 -0.064 0.000 2.480 108 F HA 0.303 4.831 4.527 0.002 0.000 0.329 108 F C 0.625 176.458 175.800 0.056 0.000 1.091 108 F CA -1.160 56.801 58.000 -0.065 0.000 0.972 108 F CB 1.072 39.868 39.000 -0.340 0.000 1.150 108 F HN -0.192 nan 8.300 nan 0.000 0.467 109 E N 1.846 122.210 120.200 0.274 0.000 2.290 109 E HA 0.121 4.473 4.350 0.003 0.000 0.277 109 E C -0.776 175.964 176.600 0.235 0.000 1.035 109 E CA -0.542 55.971 56.400 0.189 0.000 0.873 109 E CB 0.516 30.280 29.700 0.107 0.000 1.029 109 E HN 0.504 nan 8.360 nan 0.000 0.419 110 E N 2.703 122.981 120.200 0.130 0.000 2.529 110 E HA 0.131 4.482 4.350 0.003 0.000 0.259 110 E C 0.949 177.316 176.600 -0.388 0.000 0.966 110 E CA 1.417 57.779 56.400 -0.064 0.000 0.937 110 E CB 0.460 30.126 29.700 -0.056 0.000 0.923 110 E HN 0.823 nan 8.360 nan 0.000 0.468 111 G N 2.546 110.693 108.800 -1.089 0.000 2.162 111 G HA2 -0.329 3.632 3.960 0.003 0.000 0.260 111 G HA3 -0.329 3.632 3.960 0.003 0.000 0.260 111 G C 0.349 174.789 174.900 -0.767 0.000 0.976 111 G CA 0.434 44.707 45.100 -1.379 0.000 0.655 111 G HN 0.575 nan 8.290 nan 0.000 0.533 112 S N -0.383 115.096 115.700 -0.368 0.000 2.601 112 S HA 0.549 5.020 4.470 0.003 0.000 0.312 112 S C 1.459 176.222 174.600 0.272 0.000 1.107 112 S CA 0.118 58.349 58.200 0.052 0.000 1.129 112 S CB 1.321 64.559 63.200 0.063 0.000 0.982 112 S HN 0.560 nan 8.310 nan 0.000 0.469 113 V N 4.889 124.961 119.914 0.263 0.000 2.427 113 V HA -0.114 4.008 4.120 0.003 0.000 0.248 113 V C 2.567 178.570 176.094 -0.152 0.000 1.051 113 V CA 2.353 64.639 62.300 -0.024 0.000 1.048 113 V CB -1.002 30.529 31.823 -0.486 0.000 0.666 113 V HN 0.848 nan 8.190 nan 0.000 0.456 114 T N 0.222 114.730 114.554 -0.076 0.000 2.624 114 T HA -0.286 4.065 4.350 0.003 0.000 0.268 114 T C 1.933 176.713 174.700 0.133 0.000 1.041 114 T CA 2.100 64.222 62.100 0.036 0.000 1.159 114 T CB -0.508 68.420 68.868 0.100 0.000 0.863 114 T HN 0.578 nan 8.240 nan 0.000 0.434 115 N N 0.540 119.337 118.700 0.162 0.000 2.084 115 N HA -0.099 4.643 4.740 0.003 0.000 0.190 115 N C 2.138 177.818 175.510 0.284 0.000 1.030 115 N CA 1.327 54.496 53.050 0.198 0.000 0.849 115 N CB -0.261 38.343 38.487 0.195 0.000 1.012 115 N HN 0.403 nan 8.380 nan 0.000 0.423 116 M N -0.238 119.582 119.600 0.365 0.000 2.082 116 M HA -0.208 4.274 4.480 0.003 0.000 0.258 116 M C 1.634 178.101 176.300 0.278 0.000 1.069 116 M CA 1.674 57.198 55.300 0.372 0.000 1.102 116 M CB -0.205 32.548 32.600 0.255 0.000 1.336 116 M HN 0.057 nan 8.290 nan 0.000 0.404 117 F N 0.442 120.402 119.950 0.017 0.000 2.134 117 F HA -0.170 4.358 4.527 0.002 0.000 0.299 117 F C 2.533 178.365 175.800 0.052 0.000 1.097 117 F CA 1.925 59.930 58.000 0.009 0.000 1.264 117 F CB -1.224 37.763 39.000 -0.021 0.000 1.001 117 F HN 0.189 nan 8.300 nan 0.000 0.479 118 T N -1.138 113.562 114.554 0.244 0.000 2.720 118 T HA -0.193 4.158 4.350 0.003 0.000 0.268 118 T C 2.323 177.084 174.700 0.102 0.000 1.037 118 T CA 1.731 63.923 62.100 0.155 0.000 1.144 118 T CB -0.489 68.454 68.868 0.125 0.000 0.864 118 T HN 0.153 nan 8.240 nan 0.000 0.444 119 S N 0.811 116.559 115.700 0.079 0.000 2.338 119 S HA 0.076 4.547 4.470 0.003 0.000 0.218 119 S C 2.081 176.690 174.600 0.016 0.000 1.032 119 S CA 0.876 59.080 58.200 0.007 0.000 0.999 119 S CB -0.334 62.808 63.200 -0.096 0.000 0.905 119 S HN 0.403 nan 8.310 nan 0.000 0.439 120 I N 1.399 121.967 120.570 -0.003 0.000 2.353 120 I HA -0.065 4.106 4.170 0.003 0.000 0.248 120 I C 1.666 177.919 176.117 0.227 0.000 1.119 120 I CA 1.016 62.333 61.300 0.028 0.000 1.417 120 I CB -0.110 37.811 38.000 -0.131 0.000 1.078 120 I HN 0.255 nan 8.210 nan 0.000 0.421 121 V N -2.814 117.178 119.914 0.131 0.000 3.276 121 V HA 0.464 4.586 4.120 0.003 0.000 0.319 121 V C 1.634 177.827 176.094 0.164 0.000 1.427 121 V CA 0.276 62.707 62.300 0.219 0.000 1.102 121 V CB -0.402 31.349 31.823 -0.119 0.000 1.020 121 V HN 0.236 nan 8.190 nan 0.000 0.456 122 G N 1.843 110.736 108.800 0.155 0.000 2.484 122 G HA2 -0.183 3.779 3.960 0.003 0.000 0.215 122 G HA3 -0.183 3.779 3.960 0.003 0.000 0.215 122 G C 1.229 176.225 174.900 0.160 0.000 1.219 122 G CA 1.448 46.629 45.100 0.134 0.000 0.791 122 G HN 0.547 nan 8.290 nan 0.000 0.550 123 N N -0.560 118.252 118.700 0.187 0.000 2.360 123 N HA 0.004 4.746 4.740 0.003 0.000 0.211 123 N C 2.307 177.999 175.510 0.303 0.000 1.147 123 N CA 0.886 54.074 53.050 0.229 0.000 0.866 123 N CB 0.337 38.961 38.487 0.229 0.000 1.206 123 N HN 0.269 nan 8.380 nan 0.000 0.478 124 V N -0.928 119.096 119.914 0.183 0.000 2.568 124 V HA -0.105 4.016 4.120 0.003 0.000 0.253 124 V C 1.691 177.809 176.094 0.039 0.000 1.072 124 V CA 1.372 63.633 62.300 -0.065 0.000 1.084 124 V CB -1.205 30.383 31.823 -0.393 0.000 0.676 124 V HN -0.056 nan 8.190 nan 0.000 0.469 125 F N 2.367 122.351 119.950 0.057 0.000 2.604 125 F HA 0.287 4.816 4.527 0.003 0.000 0.298 125 F C 2.321 178.239 175.800 0.196 0.000 1.131 125 F CA 1.112 59.176 58.000 0.107 0.000 1.457 125 F CB -0.665 38.389 39.000 0.090 0.000 1.095 125 F HN 0.338 nan 8.300 nan 0.000 0.574 126 G N -1.706 107.306 108.800 0.353 0.000 3.126 126 G HA2 0.019 3.980 3.960 0.003 0.000 0.224 126 G HA3 0.019 3.980 3.960 0.003 0.000 0.224 126 G C 0.160 175.166 174.900 0.178 0.000 1.142 126 G CA -0.229 45.011 45.100 0.233 0.000 0.759 126 G HN 0.014 nan 8.290 nan 0.000 0.550 127 F N 1.717 121.675 119.950 0.014 0.000 2.602 127 F HA 0.160 4.689 4.527 0.003 0.000 0.385 127 F C 1.780 177.569 175.800 -0.017 0.000 1.063 127 F CA 0.161 58.148 58.000 -0.021 0.000 1.233 127 F CB 0.986 39.943 39.000 -0.073 0.000 1.067 127 F HN -0.027 nan 8.300 nan 0.000 0.564 128 K N 2.829 123.223 120.400 -0.011 0.000 2.160 128 K HA -0.199 4.123 4.320 0.003 0.000 0.206 128 K C 1.943 178.573 176.600 0.051 0.000 1.047 128 K CA 1.357 57.643 56.287 -0.002 0.000 0.930 128 K CB -0.145 32.318 32.500 -0.061 0.000 0.720 128 K HN 0.709 nan 8.250 nan 0.000 0.450 129 A N 1.030 123.917 122.820 0.112 0.000 2.209 129 A HA 0.024 4.346 4.320 0.003 0.000 0.212 129 A C 0.681 178.302 177.584 0.061 0.000 1.158 129 A CA 0.464 52.560 52.037 0.098 0.000 0.742 129 A CB -0.455 18.632 19.000 0.146 0.000 0.790 129 A HN 0.226 nan 8.150 nan 0.000 0.472 130 L N -5.784 115.480 121.223 0.069 0.000 2.323 130 L HA 0.680 5.022 4.340 0.003 0.000 0.265 130 L C 0.592 177.492 176.870 0.050 0.000 1.012 130 L CA -0.793 54.067 54.840 0.032 0.000 0.820 130 L CB 1.320 43.365 42.059 -0.024 0.000 1.334 130 L HN -0.038 nan 8.230 nan 0.000 0.427 131 R N 1.063 121.591 120.500 0.047 0.000 2.206 131 R HA 0.685 5.026 4.340 0.003 0.000 0.198 131 R C -0.121 176.226 176.300 0.077 0.000 0.986 131 R CA 0.611 56.740 56.100 0.048 0.000 1.029 131 R CB 0.560 30.883 30.300 0.039 0.000 0.966 131 R HN 0.843 nan 8.270 nan 0.000 0.487 132 A N 0.893 123.783 122.820 0.117 0.000 2.594 132 A HA 0.562 4.884 4.320 0.003 0.000 0.296 132 A C -2.089 175.586 177.584 0.152 0.000 1.061 132 A CA -0.640 51.552 52.037 0.259 0.000 0.689 132 A CB 1.590 20.711 19.000 0.202 0.000 1.280 132 A HN 0.047 nan 8.150 nan 0.000 0.406 133 L N 1.032 122.337 121.223 0.136 0.000 2.455 133 L HA 0.806 5.148 4.340 0.003 0.000 0.264 133 L C -0.588 176.163 176.870 -0.198 0.000 0.968 133 L CA -0.139 54.562 54.840 -0.232 0.000 0.827 133 L CB 1.906 43.553 42.059 -0.687 0.000 1.317 133 L HN 0.807 nan 8.230 nan 0.000 0.407 134 R N 4.231 124.716 120.500 -0.026 0.000 2.514 134 R HA 0.498 4.839 4.340 0.003 0.000 0.296 134 R C -1.721 174.649 176.300 0.117 0.000 1.012 134 R CA -0.920 55.253 56.100 0.122 0.000 0.897 134 R CB 1.655 32.009 30.300 0.091 0.000 1.184 134 R HN 0.670 nan 8.270 nan 0.000 0.440 135 L N 4.669 126.005 121.223 0.189 0.000 2.385 135 L HA 0.161 4.503 4.340 0.003 0.000 0.281 135 L C 0.848 177.627 176.870 -0.152 0.000 1.106 135 L CA 0.715 55.482 54.840 -0.122 0.000 0.856 135 L CB 0.892 42.873 42.059 -0.131 0.000 1.186 135 L HN 0.693 nan 8.230 nan 0.000 0.453 136 E N 2.256 122.257 120.200 -0.331 0.000 2.166 136 E HA 0.093 4.444 4.350 0.003 0.000 0.192 136 E C -0.191 176.184 176.600 -0.374 0.000 0.967 136 E CA 0.499 56.660 56.400 -0.398 0.000 0.840 136 E CB 0.425 29.616 29.700 -0.849 0.000 0.795 136 E HN 0.689 nan 8.360 nan 0.000 0.470 137 D N -1.174 119.004 120.400 -0.369 0.000 2.622 137 D HA 0.413 5.055 4.640 0.003 0.000 0.255 137 D C -1.544 174.797 176.300 0.068 0.000 1.246 137 D CA -0.476 53.464 54.000 -0.100 0.000 0.795 137 D CB 1.456 42.215 40.800 -0.069 0.000 1.369 137 D HN -0.152 nan 8.370 nan 0.000 0.425 138 L N 1.348 122.649 121.223 0.130 0.000 2.436 138 L HA 0.472 4.814 4.340 0.003 0.000 0.268 138 L C -0.409 176.415 176.870 -0.076 0.000 0.974 138 L CA -0.860 53.971 54.840 -0.014 0.000 0.826 138 L CB 2.250 44.237 42.059 -0.119 0.000 1.291 138 L HN 0.208 nan 8.230 nan 0.000 0.406 139 R N 4.577 124.828 120.500 -0.415 0.000 2.205 139 R HA 0.358 4.700 4.340 0.003 0.000 0.342 139 R C -0.854 175.249 176.300 -0.327 0.000 1.058 139 R CA -0.634 55.207 56.100 -0.430 0.000 0.904 139 R CB 0.370 30.240 30.300 -0.716 0.000 1.089 139 R HN 0.416 nan 8.270 nan 0.000 0.471 140 I N 7.480 127.859 120.570 -0.319 0.000 2.301 140 I HA 0.264 4.436 4.170 0.003 0.000 0.292 140 I C -1.969 174.005 176.117 -0.237 0.000 1.046 140 I CA -2.946 58.197 61.300 -0.261 0.000 1.282 140 I CB 0.818 38.633 38.000 -0.308 0.000 1.409 140 I HN 0.237 nan 8.210 nan 0.000 0.484 141 P HA 0.232 nan 4.420 nan 0.000 0.275 141 P C -2.234 175.058 177.300 -0.014 0.000 1.228 141 P CA -1.527 61.529 63.100 -0.073 0.000 0.786 141 P CB 0.496 32.178 31.700 -0.031 0.000 0.927 142 P HA -0.240 nan 4.420 nan 0.000 0.218 142 P C 1.459 178.806 177.300 0.078 0.000 1.152 142 P CA 2.311 65.432 63.100 0.035 0.000 0.857 142 P CB -0.461 31.265 31.700 0.042 0.000 0.787 143 A N -2.323 120.548 122.820 0.086 0.000 2.019 143 A HA -0.214 4.108 4.320 0.003 0.000 0.219 143 A C 2.173 179.877 177.584 0.201 0.000 1.164 143 A CA 1.336 53.443 52.037 0.117 0.000 0.644 143 A CB -1.545 17.515 19.000 0.098 0.000 0.805 143 A HN 0.165 nan 8.150 nan 0.000 0.449 144 Y N -0.227 120.107 120.300 0.056 0.000 2.347 144 Y HA 0.031 4.582 4.550 0.002 0.000 0.294 144 Y C 2.318 178.369 175.900 0.251 0.000 1.117 144 Y CA 0.814 58.984 58.100 0.117 0.000 1.184 144 Y CB -0.169 38.320 38.460 0.047 0.000 1.047 144 Y HN 0.043 nan 8.280 nan 0.000 0.546 145 V N 0.748 120.745 119.914 0.139 0.000 2.380 145 V HA -0.317 3.805 4.120 0.003 0.000 0.251 145 V C 2.219 178.427 176.094 0.191 0.000 1.063 145 V CA 2.032 64.402 62.300 0.116 0.000 1.055 145 V CB -0.514 31.364 31.823 0.093 0.000 0.657 145 V HN 0.226 nan 8.190 nan 0.000 0.455 146 K N 0.543 121.024 120.400 0.134 0.000 2.442 146 K HA -0.071 4.251 4.320 0.003 0.000 0.198 146 K C 2.091 178.724 176.600 0.056 0.000 1.042 146 K CA 1.486 57.831 56.287 0.098 0.000 0.958 146 K CB -0.727 31.819 32.500 0.076 0.000 0.766 146 K HN 0.763 nan 8.250 nan 0.000 0.474 147 T N -2.073 112.487 114.554 0.010 0.000 3.113 147 T HA 0.073 4.424 4.350 0.003 0.000 0.256 147 T C 0.519 175.022 174.700 -0.329 0.000 1.131 147 T CA -0.060 61.932 62.100 -0.179 0.000 1.074 147 T CB -0.240 68.441 68.868 -0.311 0.000 0.944 147 T HN -0.158 nan 8.240 nan 0.000 0.516 148 F N 0.427 120.295 119.950 -0.137 0.000 2.443 148 F HA 0.533 5.061 4.527 0.002 0.000 0.335 148 F C 1.334 177.091 175.800 -0.070 0.000 1.104 148 F CA -1.338 56.592 58.000 -0.117 0.000 1.013 148 F CB 1.625 40.543 39.000 -0.136 0.000 1.136 148 F HN -0.267 nan 8.300 nan 0.000 0.470 149 V N 2.375 122.341 119.914 0.086 0.000 2.287 149 V HA -0.027 4.095 4.120 0.003 0.000 0.248 149 V C 1.379 177.496 176.094 0.040 0.000 1.053 149 V CA 1.682 64.003 62.300 0.036 0.000 1.027 149 V CB -1.315 30.509 31.823 0.002 0.000 0.646 149 V HN 1.159 nan 8.190 nan 0.000 0.447 153 H N -0.672 118.371 119.070 -0.044 0.000 2.089 153 H HA 0.477 5.034 4.556 0.003 0.000 0.206 153 H C 1.015 176.330 175.328 -0.022 0.000 0.872 153 H CA 1.110 57.142 56.048 -0.026 0.000 0.979 153 H CB 0.581 30.331 29.762 -0.020 0.000 1.266 153 H HN 0.291 nan 8.280 nan 0.000 0.389 154 G N 1.261 110.115 108.800 0.089 0.000 2.746 154 G HA2 -0.211 3.750 3.960 0.003 0.000 0.685 154 G HA3 -0.211 3.750 3.960 0.003 0.000 0.685 154 G C 0.822 175.762 174.900 0.067 0.000 1.350 154 G CA -0.038 45.084 45.100 0.036 0.000 0.837 154 G HN 0.206 nan 8.290 nan 0.000 0.564 155 I N 0.261 120.858 120.570 0.045 0.000 2.118 155 I HA -0.304 3.867 4.170 0.003 0.000 0.241 155 I C 2.950 179.113 176.117 0.076 0.000 1.070 155 I CA 2.557 63.892 61.300 0.059 0.000 1.327 155 I CB -0.264 37.759 38.000 0.039 0.000 1.034 155 I HN 0.792 nan 8.210 nan 0.000 0.405 156 Q N 1.052 120.898 119.800 0.076 0.000 2.030 156 Q HA -0.203 4.138 4.340 0.003 0.000 0.204 156 Q C 2.365 178.429 176.000 0.107 0.000 0.986 156 Q CA 2.485 58.347 55.803 0.098 0.000 0.843 156 Q CB -0.128 28.659 28.738 0.081 0.000 0.904 156 Q HN 0.388 nan 8.270 nan 0.000 0.420 157 V N 1.535 121.507 119.914 0.097 0.000 2.343 157 V HA -0.269 3.853 4.120 0.003 0.000 0.247 157 V C 2.413 178.550 176.094 0.071 0.000 1.051 157 V CA 2.294 64.655 62.300 0.101 0.000 1.036 157 V CB -0.863 31.044 31.823 0.140 0.000 0.654 157 V HN 0.529 nan 8.190 nan 0.000 0.451 158 E N 0.367 120.611 120.200 0.072 0.000 2.058 158 E HA -0.266 4.086 4.350 0.003 0.000 0.194 158 E C 2.466 179.084 176.600 0.031 0.000 0.997 158 E CA 1.507 57.935 56.400 0.046 0.000 0.801 158 E CB -0.126 29.634 29.700 0.101 0.000 0.746 158 E HN 0.503 nan 8.360 nan 0.000 0.450 159 R N 0.325 120.842 120.500 0.027 0.000 2.105 159 R HA -0.145 4.196 4.340 0.003 0.000 0.239 159 R C 2.031 178.241 176.300 -0.151 0.000 1.135 159 R CA 1.609 57.654 56.100 -0.091 0.000 0.967 159 R CB -0.205 30.082 30.300 -0.021 0.000 0.861 159 R HN 0.313 nan 8.270 nan 0.000 0.442 160 D N 0.453 120.887 120.400 0.058 0.000 2.117 160 D HA -0.124 4.518 4.640 0.003 0.000 0.197 160 D C 1.782 178.111 176.300 0.048 0.000 0.987 160 D CA 1.152 55.230 54.000 0.131 0.000 0.829 160 D CB -0.050 40.842 40.800 0.155 0.000 0.961 160 D HN 0.168 nan 8.370 nan 0.000 0.460 161 K N 0.307 120.715 120.400 0.013 0.000 2.097 161 K HA -0.022 4.299 4.320 0.003 0.000 0.205 161 K C 2.214 178.806 176.600 -0.015 0.000 1.050 161 K CA 0.538 56.822 56.287 -0.005 0.000 0.938 161 K CB -0.096 32.375 32.500 -0.047 0.000 0.718 161 K HN 0.237 nan 8.250 nan 0.000 0.442 162 L N 0.336 121.534 121.223 -0.042 0.000 2.446 162 L HA 0.030 4.372 4.340 0.003 0.000 0.219 162 L C 0.644 177.438 176.870 -0.126 0.000 1.116 162 L CA 0.027 54.833 54.840 -0.057 0.000 0.844 162 L CB -0.510 41.529 42.059 -0.033 0.000 0.970 162 L HN 0.377 nan 8.230 nan 0.000 0.457 163 N N 1.343 119.928 118.700 -0.192 0.000 2.740 163 N HA -0.184 4.558 4.740 0.003 0.000 0.248 163 N C -0.535 174.733 175.510 -0.403 0.000 1.062 163 N CA 0.404 53.319 53.050 -0.224 0.000 0.704 163 N CB -0.368 38.108 38.487 -0.019 0.000 0.968 163 N HN 0.368 nan 8.380 nan 0.000 0.547 164 K N 1.512 121.499 120.400 -0.689 0.000 2.450 164 K HA 0.386 4.707 4.320 0.003 0.000 0.257 164 K C -1.429 174.783 176.600 -0.647 0.000 0.953 164 K CA -0.342 55.652 56.287 -0.488 0.000 0.844 164 K CB 1.050 33.394 32.500 -0.261 0.000 1.103 164 K HN 0.109 nan 8.250 nan 0.000 0.429 165 Y N -0.601 119.705 120.300 0.011 0.000 2.553 165 Y HA 0.450 5.001 4.550 0.003 0.000 0.347 165 Y C 1.002 176.909 175.900 0.011 0.000 1.019 165 Y CA -0.836 57.273 58.100 0.015 0.000 1.032 165 Y CB 2.543 41.012 38.460 0.015 0.000 1.284 165 Y HN 0.755 nan 8.280 nan 0.000 0.466 166 G N 1.486 110.395 108.800 0.181 0.000 2.141 166 G HA2 -0.170 3.792 3.960 0.003 0.000 0.231 166 G HA3 -0.170 3.792 3.960 0.003 0.000 0.231 166 G C -0.284 174.657 174.900 0.068 0.000 0.984 166 G CA 0.089 45.253 45.100 0.107 0.000 0.660 166 G HN 0.921 nan 8.290 nan 0.000 0.525 167 R N -1.388 119.149 120.500 0.061 0.000 2.709 167 R HA 0.615 4.957 4.340 0.003 0.000 0.270 167 R C 0.386 176.708 176.300 0.038 0.000 1.038 167 R CA -0.510 55.616 56.100 0.043 0.000 0.872 167 R CB 0.132 30.448 30.300 0.028 0.000 1.259 167 R HN 1.037 nan 8.270 nan 0.000 0.473 168 G N 1.525 110.349 108.800 0.040 0.000 2.559 168 G HA2 0.302 4.263 3.960 0.003 0.000 0.235 168 G HA3 0.302 4.263 3.960 0.003 0.000 0.235 168 G C -0.110 174.802 174.900 0.021 0.000 1.266 168 G CA -0.733 44.386 45.100 0.031 0.000 0.847 168 G HN 0.386 nan 8.290 nan 0.000 0.583 169 L N 0.255 121.489 121.223 0.019 0.000 2.399 169 L HA 0.427 4.769 4.340 0.003 0.000 0.266 169 L C 0.289 177.197 176.870 0.064 0.000 1.114 169 L CA -0.520 54.341 54.840 0.034 0.000 0.804 169 L CB 1.084 43.217 42.059 0.123 0.000 1.146 169 L HN 0.220 nan 8.230 nan 0.000 0.451 170 L N 1.293 122.547 121.223 0.051 0.000 2.341 170 L HA 0.723 5.065 4.340 0.003 0.000 0.278 170 L C 0.132 177.073 176.870 0.118 0.000 1.005 170 L CA -0.285 54.616 54.840 0.101 0.000 0.818 170 L CB 1.876 43.970 42.059 0.059 0.000 1.259 170 L HN 0.732 nan 8.230 nan 0.000 0.418 171 G N 0.839 109.731 108.800 0.154 0.000 2.798 171 G HA2 0.645 4.607 3.960 0.003 0.000 0.286 171 G HA3 0.645 4.607 3.960 0.003 0.000 0.286 171 G C -1.690 173.250 174.900 0.065 0.000 1.389 171 G CA -0.437 44.723 45.100 0.100 0.000 0.894 171 G HN 0.446 nan 8.290 nan 0.000 0.488 172 S N -1.243 114.441 115.700 -0.028 0.000 2.548 172 S HA 0.593 5.064 4.470 0.003 0.000 0.278 172 S C -0.772 173.785 174.600 -0.072 0.000 1.150 172 S CA -0.510 57.686 58.200 -0.006 0.000 0.907 172 S CB 1.387 64.606 63.200 0.033 0.000 1.108 172 S HN 0.765 nan 8.310 nan 0.000 0.459 173 T N 5.386 119.921 114.554 -0.032 0.000 2.817 173 T HA 0.395 4.747 4.350 0.003 0.000 0.293 173 T C 0.400 175.091 174.700 -0.014 0.000 0.964 173 T CA -0.547 61.542 62.100 -0.019 0.000 1.085 173 T CB 0.156 69.044 68.868 0.033 0.000 0.921 173 T HN 0.550 nan 8.240 nan 0.000 0.502 174 I N 4.013 124.559 120.570 -0.039 0.000 2.618 174 I HA 0.175 4.346 4.170 0.003 0.000 0.284 174 I C 0.686 176.767 176.117 -0.060 0.000 1.146 174 I CA 0.127 61.340 61.300 -0.145 0.000 1.425 174 I CB -0.219 37.462 38.000 -0.532 0.000 1.383 174 I HN 0.453 nan 8.210 nan 0.000 0.562 175 K N 6.895 127.265 120.400 -0.051 0.000 2.395 175 K HA 0.575 4.897 4.320 0.003 0.000 0.247 175 K C -2.421 174.172 176.600 -0.012 0.000 0.973 175 K CA -1.725 54.562 56.287 0.001 0.000 0.828 175 K CB 1.401 33.918 32.500 0.028 0.000 1.272 175 K HN 0.271 nan 8.250 nan 0.000 0.439 176 P HA 0.109 nan 4.420 nan 0.000 0.269 176 P C 0.340 177.661 177.300 0.035 0.000 1.215 176 P CA -0.098 63.009 63.100 0.011 0.000 0.780 176 P CB 0.814 32.503 31.700 -0.018 0.000 0.898 177 K N 0.499 120.923 120.400 0.039 0.000 2.015 177 K HA -0.113 4.209 4.320 0.003 0.000 0.216 177 K C 0.774 177.432 176.600 0.097 0.000 1.052 177 K CA 1.349 57.681 56.287 0.074 0.000 0.937 177 K CB -0.341 32.188 32.500 0.048 0.000 0.719 177 K HN 0.401 nan 8.250 nan 0.000 0.446 178 L N -2.009 119.196 121.223 -0.030 0.000 2.323 178 L HA 0.413 4.754 4.340 0.003 0.000 0.265 178 L C 0.818 177.348 176.870 -0.567 0.000 1.012 178 L CA -0.232 54.456 54.840 -0.254 0.000 0.820 178 L CB 2.207 44.156 42.059 -0.182 0.000 1.334 178 L HN 0.518 nan 8.230 nan 0.000 0.427 179 G N 1.156 109.160 108.800 -1.327 0.000 2.316 179 G HA2 -0.175 3.787 3.960 0.003 0.000 0.203 179 G HA3 -0.175 3.787 3.960 0.003 0.000 0.203 179 G C -0.101 174.606 174.900 -0.322 0.000 0.999 179 G CA -0.627 43.969 45.100 -0.839 0.000 0.649 179 G HN 0.315 nan 8.290 nan 0.000 0.489 180 L N 2.743 123.926 121.223 -0.067 0.000 2.397 180 L HA 0.514 4.856 4.340 0.003 0.000 0.271 180 L C 1.541 178.599 176.870 0.314 0.000 1.148 180 L CA 0.067 55.005 54.840 0.163 0.000 0.825 180 L CB 1.327 43.543 42.059 0.262 0.000 1.117 180 L HN 0.502 nan 8.230 nan 0.000 0.456 181 S N 1.902 117.734 115.700 0.219 0.000 2.600 181 S HA 0.248 4.720 4.470 0.003 0.000 0.265 181 S C 1.130 175.843 174.600 0.188 0.000 1.325 181 S CA -0.165 58.151 58.200 0.195 0.000 1.002 181 S CB 1.507 64.764 63.200 0.095 0.000 0.921 181 S HN 0.706 nan 8.310 nan 0.000 0.554 182 A N 1.554 124.467 122.820 0.155 0.000 1.908 182 A HA -0.134 4.187 4.320 0.003 0.000 0.218 182 A C 2.118 179.723 177.584 0.035 0.000 1.181 182 A CA 2.134 54.292 52.037 0.201 0.000 0.627 182 A CB -1.018 18.183 19.000 0.335 0.000 0.818 182 A HN 0.934 nan 8.150 nan 0.000 0.445 183 K N 0.146 120.347 120.400 -0.331 0.000 2.057 183 K HA -0.087 4.235 4.320 0.003 0.000 0.206 183 K C 1.625 178.032 176.600 -0.321 0.000 1.050 183 K CA 1.750 57.538 56.287 -0.831 0.000 0.935 183 K CB -0.272 31.770 32.500 -0.763 0.000 0.715 183 K HN 0.402 nan 8.250 nan 0.000 0.439 184 N N -0.417 118.216 118.700 -0.113 0.000 2.309 184 N HA -0.142 4.599 4.740 0.003 0.000 0.182 184 N C 1.465 176.998 175.510 0.039 0.000 1.018 184 N CA 0.894 53.930 53.050 -0.022 0.000 0.876 184 N CB -0.274 38.222 38.487 0.015 0.000 0.972 184 N HN 0.250 nan 8.380 nan 0.000 0.434 185 Y N 1.206 121.499 120.300 -0.010 0.000 2.145 185 Y HA -0.090 4.462 4.550 0.003 0.000 0.286 185 Y C 2.442 178.346 175.900 0.008 0.000 1.145 185 Y CA 1.837 59.957 58.100 0.033 0.000 1.148 185 Y CB -0.586 37.922 38.460 0.079 0.000 0.981 185 Y HN 0.058 nan 8.280 nan 0.000 0.507 186 G N -0.707 108.188 108.800 0.158 0.000 2.422 186 G HA2 -0.247 3.714 3.960 0.003 0.000 0.218 186 G HA3 -0.247 3.714 3.960 0.003 0.000 0.218 186 G C 1.728 176.675 174.900 0.077 0.000 1.140 186 G CA 0.693 45.858 45.100 0.109 0.000 0.775 186 G HN 0.326 nan 8.290 nan 0.000 0.545 187 R N 0.584 121.101 120.500 0.029 0.000 2.080 187 R HA -0.050 4.292 4.340 0.003 0.000 0.236 187 R C 2.799 179.140 176.300 0.069 0.000 1.137 187 R CA 1.783 57.921 56.100 0.063 0.000 0.943 187 R CB -0.461 29.843 30.300 0.007 0.000 0.846 187 R HN 0.253 nan 8.270 nan 0.000 0.431 188 A N 0.222 123.038 122.820 -0.007 0.000 1.933 188 A HA -0.080 4.242 4.320 0.003 0.000 0.218 188 A C 2.305 179.863 177.584 -0.043 0.000 1.175 188 A CA 1.518 53.525 52.037 -0.049 0.000 0.628 188 A CB -0.511 18.415 19.000 -0.124 0.000 0.814 188 A HN 0.252 nan 8.150 nan 0.000 0.444 189 V N -1.074 118.823 119.914 -0.029 0.000 2.255 189 V HA -0.311 3.810 4.120 0.003 0.000 0.247 189 V C 2.379 178.507 176.094 0.057 0.000 1.051 189 V CA 2.287 64.598 62.300 0.018 0.000 1.018 189 V CB -1.088 30.734 31.823 -0.001 0.000 0.641 189 V HN 0.745 nan 8.190 nan 0.000 0.445 190 Y N 1.489 121.781 120.300 -0.013 0.000 2.114 190 Y HA -0.250 4.302 4.550 0.002 0.000 0.282 190 Y C 2.569 178.466 175.900 -0.005 0.000 1.165 190 Y CA 2.075 60.173 58.100 -0.003 0.000 1.148 190 Y CB -0.382 38.082 38.460 0.007 0.000 0.972 190 Y HN 0.299 nan 8.280 nan 0.000 0.504 191 E N -0.551 119.457 120.200 -0.319 0.000 2.110 191 E HA -0.196 4.155 4.350 0.003 0.000 0.193 191 E C 2.491 178.941 176.600 -0.249 0.000 0.988 191 E CA 1.335 57.502 56.400 -0.388 0.000 0.804 191 E CB -0.885 28.714 29.700 -0.169 0.000 0.745 191 E HN 0.554 nan 8.360 nan 0.000 0.458 192 C N 0.759 119.974 119.300 -0.142 0.000 2.462 192 C HA -0.065 4.396 4.460 0.003 0.000 0.278 192 C C 2.886 177.814 174.990 -0.104 0.000 1.253 192 C CA 0.340 59.301 59.018 -0.094 0.000 1.713 192 C CB -1.137 26.576 27.740 -0.046 0.000 2.049 192 C HN 0.360 nan 8.230 nan 0.000 0.477 193 L N 1.211 122.380 121.223 -0.092 0.000 2.046 193 L HA -0.167 4.175 4.340 0.003 0.000 0.208 193 L C 2.905 179.716 176.870 -0.099 0.000 1.077 193 L CA 1.876 56.674 54.840 -0.071 0.000 0.747 193 L CB -0.751 41.300 42.059 -0.014 0.000 0.896 193 L HN 0.484 nan 8.230 nan 0.000 0.432 194 R N 0.378 120.774 120.500 -0.174 0.000 2.241 194 R HA -0.072 4.269 4.340 0.003 0.000 0.224 194 R C 1.815 178.036 176.300 -0.132 0.000 1.101 194 R CA 1.302 57.300 56.100 -0.169 0.000 0.995 194 R CB -0.592 29.495 30.300 -0.355 0.000 0.870 194 R HN 0.272 nan 8.270 nan 0.000 0.463 195 G N -0.856 107.861 108.800 -0.138 0.000 2.939 195 G HA2 0.289 4.250 3.960 0.003 0.000 0.210 195 G HA3 0.289 4.250 3.960 0.003 0.000 0.210 195 G C 0.865 175.714 174.900 -0.085 0.000 1.160 195 G CA 0.244 45.278 45.100 -0.109 0.000 0.770 195 G HN 0.552 nan 8.290 nan 0.000 0.543 196 G N -0.619 108.134 108.800 -0.080 0.000 2.613 196 G HA2 -0.135 3.827 3.960 0.003 0.000 0.199 196 G HA3 -0.135 3.827 3.960 0.003 0.000 0.199 196 G C 0.257 175.111 174.900 -0.076 0.000 0.991 196 G CA -0.469 44.590 45.100 -0.068 0.000 0.756 196 G HN 0.275 nan 8.290 nan 0.000 0.515 197 L N 1.656 122.832 121.223 -0.078 0.000 2.397 197 L HA 0.333 4.674 4.340 0.003 0.000 0.271 197 L C 0.996 177.783 176.870 -0.139 0.000 1.148 197 L CA -0.596 54.198 54.840 -0.077 0.000 0.825 197 L CB 0.650 42.684 42.059 -0.042 0.000 1.117 197 L HN 0.024 nan 8.230 nan 0.000 0.456 198 D N 1.676 121.939 120.400 -0.228 0.000 2.162 198 D HA 0.019 4.661 4.640 0.003 0.000 0.203 198 D C -0.075 175.842 176.300 -0.639 0.000 0.967 198 D CA 1.563 55.259 54.000 -0.507 0.000 0.840 198 D CB 0.274 40.626 40.800 -0.747 0.000 0.972 198 D HN 0.153 nan 8.370 nan 0.000 0.482 199 F N -0.092 119.825 119.950 -0.054 0.000 2.588 199 F HA 0.314 4.843 4.527 0.003 0.000 0.314 199 F C 0.652 176.303 175.800 -0.248 0.000 1.069 199 F CA -1.045 56.858 58.000 -0.160 0.000 0.931 199 F CB 1.799 40.667 39.000 -0.220 0.000 1.260 199 F HN -0.330 nan 8.300 nan 0.000 0.465 203 D N 1.296 121.823 120.400 0.211 0.000 2.400 203 D HA -0.035 4.606 4.640 0.003 0.000 0.238 203 D C 1.589 177.876 176.300 -0.023 0.000 1.157 203 D CA 0.115 54.168 54.000 0.088 0.000 0.889 203 D CB 1.027 41.896 40.800 0.115 0.000 1.199 203 D HN 0.414 nan 8.370 nan 0.000 0.436 204 E N 2.633 122.697 120.200 -0.227 0.000 2.187 204 E HA -0.285 4.067 4.350 0.003 0.000 0.199 204 E C 0.700 177.191 176.600 -0.180 0.000 1.004 204 E CA 1.380 57.526 56.400 -0.423 0.000 0.813 204 E CB -0.368 28.713 29.700 -1.033 0.000 0.736 204 E HN 0.512 nan 8.360 nan 0.000 0.468 205 N N 0.808 119.462 118.700 -0.077 0.000 2.280 205 N HA 0.008 4.749 4.740 0.003 0.000 0.192 205 N C 0.104 175.649 175.510 0.059 0.000 1.109 205 N CA -0.053 52.992 53.050 -0.009 0.000 0.855 205 N CB 0.094 38.588 38.487 0.011 0.000 0.974 205 N HN -0.042 nan 8.380 nan 0.000 0.482 206 V N 2.005 121.970 119.914 0.084 0.000 2.381 206 V HA 0.151 4.272 4.120 0.003 0.000 0.257 206 V C 0.272 176.408 176.094 0.069 0.000 1.057 206 V CA -0.049 62.322 62.300 0.118 0.000 1.013 206 V CB -0.635 31.275 31.823 0.144 0.000 1.069 206 V HN 0.319 nan 8.190 nan 0.000 0.484 207 N N 2.619 121.342 118.700 0.039 0.000 3.039 207 N HA 0.238 4.980 4.740 0.003 0.000 0.188 207 N C -0.138 175.392 175.510 0.034 0.000 1.310 207 N CA -0.300 52.765 53.050 0.026 0.000 1.111 207 N CB 0.531 39.011 38.487 -0.012 0.000 1.311 207 N HN 0.502 nan 8.380 nan 0.000 0.490 208 S N 0.218 115.912 115.700 -0.010 0.000 2.736 208 S HA 0.450 4.921 4.470 0.003 0.000 0.285 208 S C -1.794 172.723 174.600 -0.137 0.000 1.163 208 S CA -0.429 57.767 58.200 -0.007 0.000 1.025 208 S CB 1.135 64.447 63.200 0.186 0.000 1.030 208 S HN 0.243 nan 8.310 nan 0.000 0.486 209 Q N 3.447 123.045 119.800 -0.337 0.000 2.495 209 Q HA 0.494 4.835 4.340 0.003 0.000 0.287 209 Q C -2.068 173.658 176.000 -0.456 0.000 1.078 209 Q CA -1.876 53.652 55.803 -0.458 0.000 0.793 209 Q CB 1.669 29.941 28.738 -0.778 0.000 1.459 209 Q HN 0.271 nan 8.270 nan 0.000 0.422 210 P HA -0.205 nan 4.420 nan 0.000 0.217 210 P C 0.646 177.890 177.300 -0.093 0.000 1.151 210 P CA 1.477 64.507 63.100 -0.115 0.000 0.849 210 P CB 0.021 31.723 31.700 0.004 0.000 0.787 211 F N -2.390 117.573 119.950 0.023 0.000 2.407 211 F HA 0.219 4.748 4.527 0.003 0.000 0.299 211 F C 1.039 176.856 175.800 0.029 0.000 1.097 211 F CA 0.282 58.299 58.000 0.028 0.000 1.422 211 F CB -0.636 38.385 39.000 0.036 0.000 1.067 211 F HN -0.171 nan 8.300 nan 0.000 0.539 212 M N 1.300 120.670 119.600 -0.383 0.000 2.310 212 M HA 0.347 4.828 4.480 0.003 0.000 0.242 212 M C -1.407 174.739 176.300 -0.258 0.000 1.000 212 M CA -0.571 54.624 55.300 -0.175 0.000 0.970 212 M CB 1.071 33.680 32.600 0.015 0.000 2.191 212 M HN -0.203 nan 8.290 nan 0.000 0.470 213 R N 3.867 124.271 120.500 -0.159 0.000 2.490 213 R HA 0.220 4.562 4.340 0.003 0.000 0.278 213 R C 1.078 177.282 176.300 -0.160 0.000 1.069 213 R CA -0.168 55.832 56.100 -0.167 0.000 1.080 213 R CB 0.482 30.657 30.300 -0.207 0.000 1.030 213 R HN 0.948 nan 8.270 nan 0.000 0.491 214 W N 4.136 125.322 121.300 -0.190 0.000 2.358 214 W HA -0.148 4.513 4.660 0.003 0.000 0.303 214 W C 1.153 177.480 176.519 -0.321 0.000 1.208 214 W CA 0.700 57.900 57.345 -0.241 0.000 1.274 214 W CB -0.486 28.750 29.460 -0.373 0.000 1.138 214 W HN 0.558 nan 8.180 nan 0.000 0.515 215 R N 1.017 120.747 120.500 -1.284 0.000 2.092 215 R HA -0.129 4.212 4.340 0.003 0.000 0.231 215 R C 1.870 177.905 176.300 -0.441 0.000 1.119 215 R CA 1.918 57.305 56.100 -1.189 0.000 0.970 215 R CB -0.344 29.031 30.300 -1.543 0.000 0.864 215 R HN -0.031 nan 8.270 nan 0.000 0.440 216 D N 0.094 120.296 120.400 -0.331 0.000 2.104 216 D HA -0.218 4.424 4.640 0.003 0.000 0.194 216 D C 1.845 178.185 176.300 0.068 0.000 0.994 216 D CA 1.162 55.084 54.000 -0.130 0.000 0.830 216 D CB -0.245 40.540 40.800 -0.026 0.000 0.959 216 D HN 0.235 nan 8.370 nan 0.000 0.452 217 R N -0.229 120.355 120.500 0.141 0.000 2.080 217 R HA -0.172 4.170 4.340 0.003 0.000 0.236 217 R C 2.344 178.836 176.300 0.320 0.000 1.137 217 R CA 1.225 57.473 56.100 0.246 0.000 0.943 217 R CB -0.409 29.991 30.300 0.166 0.000 0.846 217 R HN 0.042 nan 8.270 nan 0.000 0.431 218 F N 0.676 120.659 119.950 0.054 0.000 2.120 218 F HA -0.203 4.326 4.527 0.003 0.000 0.300 218 F C 2.132 177.941 175.800 0.015 0.000 1.095 218 F CA 1.061 59.107 58.000 0.078 0.000 1.249 218 F CB -0.729 38.370 39.000 0.165 0.000 0.995 218 F HN 0.071 nan 8.300 nan 0.000 0.480 219 L N -1.585 119.710 121.223 0.119 0.000 2.027 219 L HA -0.169 4.172 4.340 0.003 0.000 0.206 219 L C 2.293 179.123 176.870 -0.067 0.000 1.074 219 L CA 1.513 56.322 54.840 -0.052 0.000 0.745 219 L CB -0.980 40.930 42.059 -0.249 0.000 0.898 219 L HN -0.052 nan 8.230 nan 0.000 0.433 220 F N -1.392 118.589 119.950 0.052 0.000 2.171 220 F HA -0.174 4.354 4.527 0.002 0.000 0.300 220 F C 2.428 178.236 175.800 0.014 0.000 1.090 220 F CA 1.050 59.072 58.000 0.037 0.000 1.293 220 F CB -1.083 37.946 39.000 0.049 0.000 1.013 220 F HN -0.185 nan 8.300 nan 0.000 0.486 221 V N -0.127 119.888 119.914 0.168 0.000 2.343 221 V HA -0.309 3.812 4.120 0.003 0.000 0.247 221 V C 2.596 178.663 176.094 -0.045 0.000 1.051 221 V CA 1.694 63.990 62.300 -0.008 0.000 1.036 221 V CB -1.319 30.391 31.823 -0.189 0.000 0.654 221 V HN 0.352 nan 8.190 nan 0.000 0.451 222 A N -0.554 122.249 122.820 -0.028 0.000 1.883 222 A HA -0.314 4.007 4.320 0.003 0.000 0.217 222 A C 2.287 179.834 177.584 -0.062 0.000 1.186 222 A CA 2.202 54.179 52.037 -0.101 0.000 0.624 222 A CB -0.574 18.453 19.000 0.044 0.000 0.822 222 A HN 0.625 nan 8.150 nan 0.000 0.444 223 E N -0.324 119.923 120.200 0.078 0.000 2.085 223 E HA -0.160 4.192 4.350 0.003 0.000 0.194 223 E C 2.193 178.837 176.600 0.073 0.000 0.994 223 E CA 1.084 57.558 56.400 0.123 0.000 0.801 223 E CB -0.248 29.533 29.700 0.134 0.000 0.743 223 E HN 0.560 nan 8.360 nan 0.000 0.453 224 A N 1.038 123.894 122.820 0.061 0.000 1.877 224 A HA -0.163 4.159 4.320 0.003 0.000 0.216 224 A C 2.162 179.798 177.584 0.087 0.000 1.186 224 A CA 1.264 53.354 52.037 0.089 0.000 0.620 224 A CB -0.636 18.436 19.000 0.120 0.000 0.822 224 A HN 0.308 nan 8.150 nan 0.000 0.443 225 I N -1.664 118.883 120.570 -0.038 0.000 2.151 225 I HA -0.319 3.852 4.170 0.003 0.000 0.243 225 I C 2.386 178.462 176.117 -0.068 0.000 1.080 225 I CA 1.647 62.878 61.300 -0.116 0.000 1.339 225 I CB -0.431 37.375 38.000 -0.323 0.000 1.039 225 I HN 0.402 nan 8.210 nan 0.000 0.409 226 Y N 0.567 120.909 120.300 0.070 0.000 2.314 226 Y HA -0.165 4.386 4.550 0.003 0.000 0.293 226 Y C 2.504 178.433 175.900 0.048 0.000 1.129 226 Y CA 0.910 59.041 58.100 0.051 0.000 1.201 226 Y CB -0.711 37.770 38.460 0.035 0.000 0.999 226 Y HN 0.086 nan 8.280 nan 0.000 0.541 227 K N 0.241 120.744 120.400 0.172 0.000 2.002 227 K HA -0.174 4.147 4.320 0.003 0.000 0.209 227 K C 2.318 179.039 176.600 0.202 0.000 1.048 227 K CA 1.319 57.663 56.287 0.094 0.000 0.930 227 K CB -0.278 32.139 32.500 -0.138 0.000 0.714 227 K HN 0.228 nan 8.250 nan 0.000 0.438 228 A N 0.927 123.916 122.820 0.281 0.000 1.930 228 A HA -0.230 4.092 4.320 0.003 0.000 0.217 228 A C 2.076 179.739 177.584 0.133 0.000 1.175 228 A CA 1.685 53.867 52.037 0.241 0.000 0.627 228 A CB -0.606 18.494 19.000 0.167 0.000 0.815 228 A HN 0.564 nan 8.150 nan 0.000 0.443 229 Q N -0.519 119.355 119.800 0.124 0.000 2.084 229 Q HA -0.105 4.237 4.340 0.003 0.000 0.202 229 Q C 2.124 178.183 176.000 0.097 0.000 0.978 229 Q CA 1.627 57.491 55.803 0.101 0.000 0.844 229 Q CB -0.344 28.477 28.738 0.139 0.000 0.898 229 Q HN 0.590 nan 8.270 nan 0.000 0.426 230 A N 0.547 123.436 122.820 0.114 0.000 1.969 230 A HA -0.206 4.115 4.320 0.003 0.000 0.218 230 A C 1.866 179.495 177.584 0.075 0.000 1.169 230 A CA 1.514 53.602 52.037 0.084 0.000 0.635 230 A CB -0.548 18.498 19.000 0.078 0.000 0.810 230 A HN 0.618 nan 8.150 nan 0.000 0.445 231 E N -0.379 119.879 120.200 0.097 0.000 2.107 231 E HA -0.144 4.207 4.350 0.003 0.000 0.191 231 E C 1.946 178.582 176.600 0.060 0.000 0.982 231 E CA 1.681 58.136 56.400 0.091 0.000 0.809 231 E CB -0.015 29.773 29.700 0.148 0.000 0.756 231 E HN 0.713 nan 8.360 nan 0.000 0.459 232 T N -4.054 110.531 114.554 0.051 0.000 3.037 232 T HA 0.254 4.606 4.350 0.003 0.000 0.252 232 T C 1.531 176.244 174.700 0.023 0.000 1.073 232 T CA 0.564 62.680 62.100 0.026 0.000 1.091 232 T CB 0.561 69.434 68.868 0.008 0.000 0.935 232 T HN 0.300 nan 8.240 nan 0.000 0.488 233 G N 1.296 110.115 108.800 0.031 0.000 2.155 233 G HA2 -0.232 3.729 3.960 0.003 0.000 0.257 233 G HA3 -0.232 3.729 3.960 0.003 0.000 0.257 233 G C -0.252 174.658 174.900 0.017 0.000 0.983 233 G CA 0.313 45.429 45.100 0.027 0.000 0.676 233 G HN 0.673 nan 8.290 nan 0.000 0.528 234 E N -0.548 119.656 120.200 0.006 0.000 2.202 234 E HA 0.518 4.869 4.350 0.003 0.000 0.272 234 E C 0.326 176.915 176.600 -0.018 0.000 0.951 234 E CA -1.045 55.345 56.400 -0.016 0.000 0.813 234 E CB 2.368 32.043 29.700 -0.040 0.000 1.151 234 E HN 0.063 nan 8.360 nan 0.000 0.398 235 V N 3.928 123.824 119.914 -0.031 0.000 2.599 235 V HA -0.012 4.109 4.120 0.003 0.000 0.300 235 V C 0.241 176.289 176.094 -0.077 0.000 1.034 235 V CA 0.510 62.796 62.300 -0.025 0.000 1.115 235 V CB 0.014 31.823 31.823 -0.022 0.000 0.934 235 V HN 0.513 nan 8.190 nan 0.000 0.485 236 K N 3.155 123.535 120.400 -0.033 0.000 2.385 236 K HA 0.833 5.155 4.320 0.003 0.000 0.248 236 K C -0.006 176.611 176.600 0.029 0.000 0.955 236 K CA -0.426 55.828 56.287 -0.055 0.000 0.816 236 K CB 2.466 34.955 32.500 -0.018 0.000 1.250 236 K HN 0.843 nan 8.250 nan 0.000 0.434 237 G N 0.253 109.122 108.800 0.116 0.000 2.692 237 G HA2 0.389 4.350 3.960 0.003 0.000 0.291 237 G HA3 0.389 4.350 3.960 0.003 0.000 0.291 237 G C -1.941 173.152 174.900 0.321 0.000 1.423 237 G CA -0.290 44.984 45.100 0.290 0.000 0.843 237 G HN 0.545 nan 8.290 nan 0.000 0.486 238 H N 0.385 119.524 119.070 0.115 0.000 2.934 238 H HA 0.328 4.885 4.556 0.002 0.000 0.340 238 H C -1.117 174.232 175.328 0.035 0.000 1.008 238 H CA -0.591 55.458 56.048 0.002 0.000 1.317 238 H CB 1.354 31.106 29.762 -0.017 0.000 1.670 238 H HN 0.374 nan 8.280 nan 0.000 0.516 239 Y N 5.651 125.719 120.300 -0.386 0.000 2.680 239 Y HA 0.112 4.664 4.550 0.002 0.000 0.356 239 Y C 0.643 176.435 175.900 -0.180 0.000 1.122 239 Y CA -0.582 57.343 58.100 -0.291 0.000 1.509 239 Y CB -0.723 37.510 38.460 -0.379 0.000 1.245 239 Y HN 0.321 nan 8.280 nan 0.000 0.513 240 L N 3.600 124.851 121.223 0.047 0.000 2.360 240 L HA 0.168 4.509 4.340 0.003 0.000 0.276 240 L C 0.693 177.569 176.870 0.011 0.000 1.121 240 L CA 0.002 54.778 54.840 -0.107 0.000 0.845 240 L CB 0.371 41.983 42.059 -0.746 0.000 1.143 240 L HN 0.596 nan 8.230 nan 0.000 0.452 241 N N 1.862 120.646 118.700 0.140 0.000 2.431 241 N HA 0.170 4.911 4.740 0.003 0.000 0.265 241 N C 0.591 176.232 175.510 0.219 0.000 1.184 241 N CA -0.079 53.074 53.050 0.171 0.000 0.943 241 N CB 1.000 39.572 38.487 0.142 0.000 1.080 241 N HN 0.784 nan 8.380 nan 0.000 0.477 242 A N 2.689 125.598 122.820 0.148 0.000 2.238 242 A HA 0.069 4.391 4.320 0.003 0.000 0.210 242 A C 0.687 178.288 177.584 0.029 0.000 1.179 242 A CA -0.018 52.051 52.037 0.054 0.000 0.827 242 A CB 0.062 19.065 19.000 0.006 0.000 0.856 242 A HN 0.586 nan 8.150 nan 0.000 0.488 243 T N 1.868 116.493 114.554 0.120 0.000 2.866 243 T HA 0.418 4.770 4.350 0.003 0.000 0.293 243 T C 0.229 174.921 174.700 -0.014 0.000 1.005 243 T CA 0.951 63.113 62.100 0.104 0.000 1.162 243 T CB 0.498 69.365 68.868 -0.002 0.000 0.968 243 T HN 0.720 nan 8.240 nan 0.000 0.530 244 A N 2.559 125.365 122.820 -0.023 0.000 2.583 244 A HA 0.816 5.138 4.320 0.003 0.000 0.289 244 A C 1.323 178.875 177.584 -0.053 0.000 1.151 244 A CA -0.302 51.687 52.037 -0.080 0.000 0.695 244 A CB 0.665 19.571 19.000 -0.157 0.000 1.290 244 A HN 0.749 nan 8.150 nan 0.000 0.419 245 G N -0.717 108.047 108.800 -0.061 0.000 2.421 245 G HA2 0.322 4.284 3.960 0.003 0.000 0.217 245 G HA3 0.322 4.284 3.960 0.003 0.000 0.217 245 G C 0.711 175.586 174.900 -0.041 0.000 1.143 245 G CA 1.830 46.903 45.100 -0.044 0.000 0.784 245 G HN 1.619 nan 8.290 nan 0.000 0.541 246 T N -4.192 110.329 114.554 -0.055 0.000 2.906 246 T HA 0.313 4.664 4.350 0.003 0.000 0.295 246 T C 0.947 175.605 174.700 -0.069 0.000 1.075 246 T CA -0.254 61.815 62.100 -0.051 0.000 1.005 246 T CB 1.411 70.250 68.868 -0.048 0.000 1.136 246 T HN -0.061 nan 8.240 nan 0.000 0.498 247 C N 0.928 120.191 119.300 -0.061 0.000 2.413 247 C HA -0.042 4.420 4.460 0.003 0.000 0.277 247 C C 2.620 177.546 174.990 -0.106 0.000 1.265 247 C CA 1.021 59.991 59.018 -0.080 0.000 1.752 247 C CB -1.347 26.358 27.740 -0.060 0.000 1.998 247 C HN 1.021 nan 8.230 nan 0.000 0.489 248 E N 0.901 121.049 120.200 -0.087 0.000 2.058 248 E HA -0.160 4.191 4.350 0.003 0.000 0.194 248 E C 2.231 178.754 176.600 -0.128 0.000 0.997 248 E CA 1.074 57.419 56.400 -0.092 0.000 0.801 248 E CB -0.317 29.347 29.700 -0.060 0.000 0.746 248 E HN 0.527 nan 8.360 nan 0.000 0.450 249 E N 0.232 120.350 120.200 -0.136 0.000 2.051 249 E HA -0.193 4.159 4.350 0.003 0.000 0.192 249 E C 2.060 178.474 176.600 -0.310 0.000 0.991 249 E CA 0.933 57.211 56.400 -0.204 0.000 0.799 249 E CB -0.360 29.235 29.700 -0.175 0.000 0.748 249 E HN 0.315 nan 8.360 nan 0.000 0.449 250 M N -0.195 119.258 119.600 -0.245 0.000 2.082 250 M HA -0.229 4.252 4.480 0.003 0.000 0.258 250 M C 1.942 178.059 176.300 -0.305 0.000 1.069 250 M CA 1.553 56.701 55.300 -0.255 0.000 1.102 250 M CB -0.017 32.474 32.600 -0.182 0.000 1.336 250 M HN 0.039 nan 8.290 nan 0.000 0.404 251 M N -0.029 119.399 119.600 -0.286 0.000 2.175 251 M HA -0.151 4.331 4.480 0.003 0.000 0.264 251 M C 1.943 178.044 176.300 -0.332 0.000 1.063 251 M CA 1.642 56.729 55.300 -0.354 0.000 1.119 251 M CB -1.179 31.251 32.600 -0.284 0.000 1.377 251 M HN 0.268 nan 8.290 nan 0.000 0.415 252 K N -0.113 120.126 120.400 -0.267 0.000 2.063 252 K HA -0.155 4.167 4.320 0.003 0.000 0.208 252 K C 2.152 178.563 176.600 -0.314 0.000 1.048 252 K CA 1.429 57.590 56.287 -0.211 0.000 0.928 252 K CB -0.020 32.387 32.500 -0.155 0.000 0.713 252 K HN 0.274 nan 8.250 nan 0.000 0.442 253 R N -0.278 119.857 120.500 -0.609 0.000 2.075 253 R HA -0.049 4.293 4.340 0.003 0.000 0.232 253 R C 2.328 178.590 176.300 -0.063 0.000 1.126 253 R CA 1.175 56.856 56.100 -0.698 0.000 0.963 253 R CB -0.248 29.547 30.300 -0.841 0.000 0.858 253 R HN 0.172 nan 8.270 nan 0.000 0.435 254 A N 1.023 123.757 122.820 -0.144 0.000 1.898 254 A HA -0.030 4.292 4.320 0.003 0.000 0.216 254 A C 1.364 178.969 177.584 0.035 0.000 1.181 254 A CA 0.779 52.770 52.037 -0.075 0.000 0.620 254 A CB -0.387 18.397 19.000 -0.360 0.000 0.819 254 A HN 0.049 nan 8.150 nan 0.000 0.442 258 K N 0.846 121.380 120.400 0.224 0.000 2.032 258 K HA -0.180 4.141 4.320 0.003 0.000 0.209 258 K C 1.424 178.121 176.600 0.161 0.000 1.048 258 K CA 2.019 58.422 56.287 0.193 0.000 0.927 258 K CB -0.194 32.449 32.500 0.239 0.000 0.712 258 K HN 0.621 nan 8.250 nan 0.000 0.441 259 E N 0.335 120.636 120.200 0.168 0.000 2.347 259 E HA -0.108 4.243 4.350 0.003 0.000 0.196 259 E C 1.809 178.492 176.600 0.138 0.000 1.008 259 E CA 0.570 57.052 56.400 0.136 0.000 0.852 259 E CB 0.064 29.840 29.700 0.127 0.000 0.783 259 E HN 0.353 nan 8.360 nan 0.000 0.505 260 L N -0.532 120.794 121.223 0.171 0.000 2.509 260 L HA 0.125 4.466 4.340 0.003 0.000 0.222 260 L C 1.453 178.462 176.870 0.232 0.000 1.123 260 L CA 0.340 55.296 54.840 0.193 0.000 0.856 260 L CB 0.035 42.214 42.059 0.201 0.000 0.985 260 L HN 0.244 nan 8.230 nan 0.000 0.456 261 G N 0.869 109.782 108.800 0.188 0.000 2.168 261 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 261 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 261 G C 0.396 175.429 174.900 0.222 0.000 0.997 261 G CA 0.354 45.569 45.100 0.193 0.000 0.708 261 G HN 0.273 nan 8.290 nan 0.000 0.520 262 V N -2.311 117.702 119.914 0.165 0.000 2.834 262 V HA 0.685 4.806 4.120 0.003 0.000 0.301 262 V C -0.020 176.125 176.094 0.085 0.000 1.066 262 V CA -0.925 61.427 62.300 0.087 0.000 1.052 262 V CB 1.235 33.060 31.823 0.004 0.000 1.021 262 V HN 0.048 nan 8.190 nan 0.000 0.480 263 P HA 0.244 nan 4.420 nan 0.000 0.224 263 P C 0.137 177.463 177.300 0.043 0.000 1.157 263 P CA 0.806 63.951 63.100 0.075 0.000 0.799 263 P CB 0.527 32.299 31.700 0.120 0.000 0.809 264 I N -0.376 120.224 120.570 0.050 0.000 2.775 264 I HA 0.368 4.539 4.170 0.003 0.000 0.295 264 I C -1.229 174.890 176.117 0.004 0.000 1.287 264 I CA -1.589 59.709 61.300 -0.004 0.000 1.029 264 I CB 2.326 40.297 38.000 -0.049 0.000 1.282 264 I HN -0.254 nan 8.210 nan 0.000 0.426 265 I N 4.460 125.014 120.570 -0.027 0.000 3.067 265 I HA 0.676 4.848 4.170 0.003 0.000 0.312 265 I C -0.846 175.263 176.117 -0.013 0.000 1.073 265 I CA -0.958 60.342 61.300 -0.001 0.000 1.016 265 I CB 2.163 40.183 38.000 0.033 0.000 1.227 265 I HN 0.697 nan 8.210 nan 0.000 0.456 266 M N 1.644 121.281 119.600 0.063 0.000 2.690 266 M HA 0.649 5.130 4.480 0.003 0.000 0.302 266 M C -1.480 174.923 176.300 0.172 0.000 1.234 266 M CA -0.533 54.838 55.300 0.119 0.000 0.853 266 M CB 2.167 34.903 32.600 0.226 0.000 1.748 266 M HN 0.797 nan 8.290 nan 0.000 0.469 267 H N -0.311 118.783 119.070 0.039 0.000 2.954 267 H HA 0.433 4.990 4.556 0.002 0.000 0.361 267 H C -2.002 173.362 175.328 0.060 0.000 1.122 267 H CA -0.534 55.529 56.048 0.025 0.000 1.217 267 H CB 1.722 31.483 29.762 -0.001 0.000 1.776 267 H HN 0.759 nan 8.280 nan 0.000 0.533 268 D N 4.978 125.106 120.400 -0.452 0.000 2.422 268 D HA 0.004 4.645 4.640 0.003 0.000 0.227 268 D C 0.727 176.712 176.300 -0.526 0.000 1.190 268 D CA -0.172 53.640 54.000 -0.312 0.000 0.905 268 D CB -0.008 40.653 40.800 -0.232 0.000 1.034 268 D HN 0.622 nan 8.370 nan 0.000 0.507 269 Y N 1.172 121.203 120.300 -0.450 0.000 2.373 269 Y HA 0.005 4.557 4.550 0.003 0.000 0.293 269 Y C 1.303 176.920 175.900 -0.471 0.000 1.129 269 Y CA 0.740 58.602 58.100 -0.397 0.000 1.226 269 Y CB -0.445 37.882 38.460 -0.222 0.000 1.000 269 Y HN 0.231 nan 8.280 nan 0.000 0.549 270 L N 0.379 121.096 121.223 -0.843 0.000 2.202 270 L HA -0.028 4.314 4.340 0.003 0.000 0.205 270 L C 2.631 179.238 176.870 -0.438 0.000 1.083 270 L CA 1.381 55.737 54.840 -0.805 0.000 0.790 270 L CB -0.714 40.907 42.059 -0.729 0.000 0.942 270 L HN 0.403 nan 8.230 nan 0.000 0.452 271 T N -3.278 111.081 114.554 -0.324 0.000 2.896 271 T HA -0.017 4.335 4.350 0.003 0.000 0.263 271 T C 1.930 176.516 174.700 -0.190 0.000 1.050 271 T CA 0.861 62.832 62.100 -0.215 0.000 1.140 271 T CB -0.627 68.146 68.868 -0.159 0.000 0.877 271 T HN 0.300 nan 8.240 nan 0.000 0.457 272 G N 1.514 110.169 108.800 -0.243 0.000 2.404 272 G HA2 0.404 4.366 3.960 0.003 0.000 0.215 272 G HA3 0.404 4.366 3.960 0.003 0.000 0.215 272 G C 0.892 175.762 174.900 -0.051 0.000 1.174 272 G CA 0.313 45.350 45.100 -0.105 0.000 0.780 272 G HN 1.310 nan 8.290 nan 0.000 0.537 273 G N -2.109 106.604 108.800 -0.146 0.000 2.587 273 G HA2 0.001 3.963 3.960 0.003 0.000 0.686 273 G HA3 0.001 3.963 3.960 0.003 0.000 0.686 273 G C 0.135 174.983 174.900 -0.088 0.000 1.236 273 G CA -0.140 44.850 45.100 -0.185 0.000 0.820 273 G HN 0.094 nan 8.290 nan 0.000 0.645 274 F N 0.681 120.623 119.950 -0.014 0.000 2.134 274 F HA -0.031 4.497 4.527 0.001 0.000 0.299 274 F C 3.134 178.953 175.800 0.031 0.000 1.097 274 F CA 2.392 60.397 58.000 0.009 0.000 1.264 274 F CB -0.713 38.236 39.000 -0.085 0.000 1.001 274 F HN 0.568 nan 8.300 nan 0.000 0.479 275 T N -0.072 114.600 114.554 0.197 0.000 2.674 275 T HA -0.216 4.135 4.350 0.003 0.000 0.265 275 T C 2.326 177.069 174.700 0.070 0.000 1.039 275 T CA 1.547 63.716 62.100 0.115 0.000 1.150 275 T CB -0.824 68.091 68.868 0.079 0.000 0.864 275 T HN 0.282 nan 8.240 nan 0.000 0.427 276 A N 2.000 124.852 122.820 0.054 0.000 1.940 276 A HA -0.186 4.135 4.320 0.003 0.000 0.219 276 A C 2.264 179.802 177.584 -0.078 0.000 1.176 276 A CA 1.804 53.836 52.037 -0.009 0.000 0.631 276 A CB -0.849 18.162 19.000 0.019 0.000 0.814 276 A HN 0.572 nan 8.150 nan 0.000 0.446 277 N N -0.647 118.080 118.700 0.045 0.000 2.106 277 N HA -0.143 4.599 4.740 0.003 0.000 0.188 277 N C 1.667 177.188 175.510 0.018 0.000 1.029 277 N CA 2.046 55.112 53.050 0.027 0.000 0.848 277 N CB -0.198 38.451 38.487 0.270 0.000 1.007 277 N HN 0.439 nan 8.380 nan 0.000 0.423 278 T N 0.278 114.884 114.554 0.087 0.000 2.684 278 T HA -0.090 4.261 4.350 0.003 0.000 0.267 278 T C 2.138 176.853 174.700 0.024 0.000 1.036 278 T CA 1.442 63.586 62.100 0.073 0.000 1.148 278 T CB -0.406 68.527 68.868 0.107 0.000 0.863 278 T HN 0.207 nan 8.240 nan 0.000 0.436 279 S N 1.209 116.912 115.700 0.005 0.000 2.359 279 S HA -0.078 4.393 4.470 0.003 0.000 0.224 279 S C 1.945 176.538 174.600 -0.012 0.000 1.035 279 S CA 0.923 59.118 58.200 -0.008 0.000 1.018 279 S CB -0.555 62.627 63.200 -0.029 0.000 0.876 279 S HN 0.250 nan 8.310 nan 0.000 0.448 280 L N 1.674 122.847 121.223 -0.084 0.000 2.046 280 L HA -0.014 4.327 4.340 0.003 0.000 0.208 280 L C 2.367 179.241 176.870 0.008 0.000 1.077 280 L CA 1.845 56.634 54.840 -0.085 0.000 0.747 280 L CB -1.050 40.849 42.059 -0.267 0.000 0.896 280 L HN 0.260 nan 8.230 nan 0.000 0.432 281 A N -0.391 122.419 122.820 -0.016 0.000 1.902 281 A HA -0.200 4.122 4.320 0.003 0.000 0.217 281 A C 2.266 179.845 177.584 -0.008 0.000 1.181 281 A CA 2.108 54.137 52.037 -0.013 0.000 0.623 281 A CB -0.867 18.122 19.000 -0.018 0.000 0.818 281 A HN 0.488 nan 8.150 nan 0.000 0.443 282 I N -2.130 118.445 120.570 0.009 0.000 2.226 282 I HA -0.275 3.897 4.170 0.003 0.000 0.245 282 I C 2.447 178.573 176.117 0.016 0.000 1.100 282 I CA 1.763 63.064 61.300 0.001 0.000 1.374 282 I CB -0.405 37.601 38.000 0.010 0.000 1.057 282 I HN 0.534 nan 8.210 nan 0.000 0.413 283 Y N 0.912 121.186 120.300 -0.043 0.000 2.181 283 Y HA -0.332 4.220 4.550 0.003 0.000 0.288 283 Y C 2.709 178.599 175.900 -0.017 0.000 1.146 283 Y CA 1.668 59.751 58.100 -0.030 0.000 1.164 283 Y CB -0.377 38.061 38.460 -0.036 0.000 0.982 283 Y HN 0.199 nan 8.280 nan 0.000 0.515 284 C N 0.026 119.379 119.300 0.088 0.000 2.425 284 C HA -0.133 4.329 4.460 0.003 0.000 0.277 284 C C 2.734 177.702 174.990 -0.036 0.000 1.280 284 C CA 1.370 60.419 59.018 0.051 0.000 1.744 284 C CB -1.213 26.580 27.740 0.089 0.000 1.989 284 C HN 0.571 nan 8.230 nan 0.000 0.491 285 R N 1.839 122.263 120.500 -0.128 0.000 2.073 285 R HA -0.102 4.239 4.340 0.003 0.000 0.234 285 R C 1.512 177.727 176.300 -0.142 0.000 1.134 285 R CA 2.024 57.998 56.100 -0.210 0.000 0.952 285 R CB -0.861 29.328 30.300 -0.186 0.000 0.850 285 R HN 0.426 nan 8.270 nan 0.000 0.433 286 D N -0.358 119.946 120.400 -0.161 0.000 2.312 286 D HA -0.045 4.597 4.640 0.003 0.000 0.211 286 D C 0.474 176.651 176.300 -0.205 0.000 0.964 286 D CA 0.825 54.724 54.000 -0.170 0.000 0.877 286 D CB 0.025 40.718 40.800 -0.178 0.000 0.924 286 D HN 0.367 nan 8.370 nan 0.000 0.515 287 N N -0.749 117.794 118.700 -0.261 0.000 2.159 287 N HA 0.104 4.846 4.740 0.003 0.000 0.217 287 N C 0.892 176.371 175.510 -0.051 0.000 1.223 287 N CA 0.414 53.331 53.050 -0.222 0.000 0.896 287 N CB 1.903 40.111 38.487 -0.464 0.000 1.064 287 N HN 0.065 nan 8.380 nan 0.000 0.518 288 G N 1.764 110.590 108.800 0.043 0.000 2.198 288 G HA2 -0.261 3.700 3.960 0.003 0.000 0.257 288 G HA3 -0.261 3.700 3.960 0.003 0.000 0.257 288 G C -0.217 174.737 174.900 0.089 0.000 1.042 288 G CA 0.021 45.211 45.100 0.150 0.000 0.791 288 G HN 0.226 nan 8.290 nan 0.000 0.502 289 L N -0.003 121.304 121.223 0.140 0.000 2.289 289 L HA 0.540 4.881 4.340 0.003 0.000 0.285 289 L C 1.209 178.134 176.870 0.092 0.000 1.049 289 L CA -1.015 53.877 54.840 0.086 0.000 0.804 289 L CB 1.175 43.305 42.059 0.117 0.000 1.195 289 L HN 0.093 nan 8.230 nan 0.000 0.428 290 L N 3.752 124.935 121.223 -0.068 0.000 2.439 290 L HA 0.173 4.514 4.340 0.003 0.000 0.269 290 L C -0.376 176.423 176.870 -0.118 0.000 1.179 290 L CA -0.210 54.566 54.840 -0.107 0.000 0.828 290 L CB 0.791 42.722 42.059 -0.213 0.000 1.106 290 L HN 0.385 nan 8.230 nan 0.000 0.467 291 L N 2.987 124.116 121.223 -0.157 0.000 2.345 291 L HA 0.331 4.672 4.340 0.003 0.000 0.274 291 L C -0.528 176.144 176.870 -0.331 0.000 0.999 291 L CA -0.245 54.490 54.840 -0.175 0.000 0.849 291 L CB 0.974 42.985 42.059 -0.081 0.000 1.220 291 L HN 0.447 nan 8.230 nan 0.000 0.422 292 H N 5.402 124.168 119.070 -0.507 0.000 2.620 292 H HA 0.536 5.094 4.556 0.002 0.000 0.313 292 H C -0.794 174.403 175.328 -0.218 0.000 1.075 292 H CA -0.454 55.253 56.048 -0.567 0.000 1.397 292 H CB 0.698 29.857 29.762 -1.005 0.000 1.446 292 H HN 0.492 nan 8.280 nan 0.000 0.493 293 I N 5.870 126.090 120.570 -0.584 0.000 2.339 293 I HA 0.116 4.288 4.170 0.003 0.000 0.290 293 I C 0.201 176.132 176.117 -0.310 0.000 0.994 293 I CA -0.417 60.684 61.300 -0.333 0.000 1.191 293 I CB 0.868 38.652 38.000 -0.360 0.000 1.343 293 I HN 0.725 nan 8.210 nan 0.000 0.458 294 H N 7.560 126.526 119.070 -0.174 0.000 2.467 294 H HA 0.336 4.893 4.556 0.002 0.000 0.331 294 H C 0.258 175.540 175.328 -0.077 0.000 1.120 294 H CA -0.458 55.450 56.048 -0.233 0.000 1.270 294 H CB 1.507 31.174 29.762 -0.159 0.000 1.466 294 H HN 0.594 nan 8.280 nan 0.000 0.504 295 R N 2.994 123.284 120.500 -0.350 0.000 2.586 295 R HA 0.424 4.765 4.340 0.003 0.000 0.306 295 R C 0.110 176.406 176.300 -0.006 0.000 1.079 295 R CA -0.475 55.616 56.100 -0.014 0.000 1.083 295 R CB -0.001 30.251 30.300 -0.080 0.000 1.306 295 R HN 0.380 nan 8.270 nan 0.000 0.567 296 A N 1.565 124.478 122.820 0.156 0.000 2.598 296 A HA 0.009 4.330 4.320 0.003 0.000 0.239 296 A C 0.984 178.577 177.584 0.015 0.000 1.032 296 A CA 0.995 53.132 52.037 0.167 0.000 0.760 296 A CB -0.189 18.906 19.000 0.157 0.000 0.946 296 A HN 0.865 nan 8.150 nan 0.000 0.512 297 M N 0.171 119.770 119.600 -0.001 0.000 3.023 297 M HA -0.298 4.184 4.480 0.003 0.000 0.214 297 M C 1.122 177.371 176.300 -0.084 0.000 0.575 297 M CA 1.834 57.093 55.300 -0.069 0.000 0.820 297 M CB -1.971 30.567 32.600 -0.103 0.000 2.925 297 M HN 1.286 nan 8.290 nan 0.000 0.297 298 H N -0.660 118.345 119.070 -0.108 0.000 2.352 298 H HA 0.159 4.716 4.556 0.002 0.000 0.299 298 H C 1.696 176.988 175.328 -0.060 0.000 1.097 298 H CA 2.146 58.156 56.048 -0.064 0.000 1.311 298 H CB -0.510 29.244 29.762 -0.013 0.000 1.377 298 H HN 0.492 nan 8.280 nan 0.000 0.504 299 A N 1.107 123.362 122.820 -0.942 0.000 2.121 299 A HA -0.015 4.307 4.320 0.003 0.000 0.218 299 A C 2.505 179.927 177.584 -0.270 0.000 1.154 299 A CA 1.075 52.732 52.037 -0.633 0.000 0.679 299 A CB -0.727 17.913 19.000 -0.600 0.000 0.795 299 A HN 0.371 nan 8.150 nan 0.000 0.458 300 V N -0.257 119.539 119.914 -0.197 0.000 2.407 300 V HA -0.254 3.868 4.120 0.003 0.000 0.248 300 V C 2.220 178.278 176.094 -0.060 0.000 1.055 300 V CA 2.198 64.436 62.300 -0.102 0.000 1.049 300 V CB -0.508 31.266 31.823 -0.082 0.000 0.662 300 V HN 0.622 nan 8.190 nan 0.000 0.455 301 I N 0.451 120.983 120.570 -0.062 0.000 2.927 301 I HA -0.006 4.165 4.170 0.003 0.000 0.268 301 I C 1.664 177.780 176.117 -0.002 0.000 1.153 301 I CA 1.078 62.368 61.300 -0.017 0.000 1.459 301 I CB -0.045 37.955 38.000 0.000 0.000 1.149 301 I HN 0.453 nan 8.210 nan 0.000 0.443 302 D N -0.469 119.909 120.400 -0.036 0.000 2.469 302 D HA -0.019 4.622 4.640 0.003 0.000 0.213 302 D C 1.807 178.074 176.300 -0.056 0.000 1.135 302 D CA -0.053 53.932 54.000 -0.025 0.000 0.834 302 D CB 0.069 40.889 40.800 0.033 0.000 1.009 302 D HN -0.069 nan 8.370 nan 0.000 0.507 303 R N 0.250 120.712 120.500 -0.062 0.000 2.062 303 R HA 0.067 4.409 4.340 0.003 0.000 0.226 303 R C 0.492 176.800 176.300 0.012 0.000 1.125 303 R CA 1.109 57.179 56.100 -0.050 0.000 0.966 303 R CB -0.155 30.099 30.300 -0.076 0.000 0.861 303 R HN 0.035 nan 8.270 nan 0.000 0.433 304 Q N 0.517 120.341 119.800 0.040 0.000 2.293 304 Q HA 0.065 4.407 4.340 0.003 0.000 0.251 304 Q C 0.372 176.435 176.000 0.105 0.000 0.930 304 Q CA 0.126 55.972 55.803 0.073 0.000 0.893 304 Q CB 1.320 30.110 28.738 0.087 0.000 1.215 304 Q HN 0.250 nan 8.270 nan 0.000 0.425 305 R N 2.232 122.795 120.500 0.104 0.000 2.148 305 R HA -0.105 4.237 4.340 0.003 0.000 0.223 305 R C 1.227 177.598 176.300 0.119 0.000 1.088 305 R CA 1.419 57.590 56.100 0.119 0.000 0.985 305 R CB 0.304 30.664 30.300 0.100 0.000 0.880 305 R HN 0.644 nan 8.270 nan 0.000 0.451 306 N N -1.080 117.694 118.700 0.123 0.000 2.392 306 N HA -0.099 4.642 4.740 0.003 0.000 0.177 306 N C -0.447 175.185 175.510 0.203 0.000 1.066 306 N CA 0.566 53.695 53.050 0.132 0.000 0.895 306 N CB 0.137 38.690 38.487 0.110 0.000 0.988 306 N HN 0.256 nan 8.380 nan 0.000 0.457 307 H N -1.408 117.728 119.070 0.110 0.000 3.026 307 H HA 0.564 5.122 4.556 0.002 0.000 0.352 307 H C 0.066 175.498 175.328 0.174 0.000 1.090 307 H CA 0.399 56.543 56.048 0.160 0.000 1.268 307 H CB 1.417 31.261 29.762 0.136 0.000 1.816 307 H HN 0.327 nan 8.280 nan 0.000 0.518 308 G N 2.572 111.329 108.800 -0.071 0.000 2.255 308 G HA2 -0.013 3.949 3.960 0.003 0.000 0.216 308 G HA3 -0.013 3.949 3.960 0.003 0.000 0.216 308 G C -1.541 173.388 174.900 0.048 0.000 1.307 308 G CA -0.322 44.775 45.100 -0.005 0.000 1.162 308 G HN 0.637 nan 8.290 nan 0.000 0.494 309 I N 1.109 121.690 120.570 0.018 0.000 2.478 309 I HA 0.321 4.493 4.170 0.003 0.000 0.287 309 I C 0.272 176.441 176.117 0.086 0.000 1.042 309 I CA -0.867 60.456 61.300 0.037 0.000 1.067 309 I CB 1.887 39.877 38.000 -0.018 0.000 1.233 309 I HN 0.670 nan 8.210 nan 0.000 0.431 310 H N 4.846 123.942 119.070 0.043 0.000 2.871 310 H HA -0.039 4.519 4.556 0.003 0.000 0.355 310 H C 0.436 175.833 175.328 0.115 0.000 1.092 310 H CA 0.809 56.914 56.048 0.094 0.000 1.420 310 H CB 1.009 30.819 29.762 0.080 0.000 1.400 310 H HN 0.647 nan 8.280 nan 0.000 0.604 311 F N 4.994 124.718 119.950 -0.376 0.000 2.202 311 F HA -0.201 4.327 4.527 0.002 0.000 0.301 311 F C 2.611 178.363 175.800 -0.079 0.000 1.082 311 F CA 1.675 59.548 58.000 -0.212 0.000 1.313 311 F CB -0.121 38.627 39.000 -0.421 0.000 1.024 311 F HN 0.681 nan 8.300 nan 0.000 0.495 312 R N -0.264 120.320 120.500 0.141 0.000 2.127 312 R HA -0.132 4.209 4.340 0.003 0.000 0.238 312 R C 1.755 178.037 176.300 -0.030 0.000 1.134 312 R CA 2.000 58.136 56.100 0.060 0.000 0.975 312 R CB -1.470 29.026 30.300 0.327 0.000 0.865 312 R HN 0.294 nan 8.270 nan 0.000 0.447 313 V N 1.769 121.697 119.914 0.023 0.000 2.453 313 V HA -0.137 3.984 4.120 0.003 0.000 0.247 313 V C 2.418 178.553 176.094 0.068 0.000 1.048 313 V CA 1.393 63.709 62.300 0.026 0.000 1.049 313 V CB -0.369 31.451 31.823 -0.006 0.000 0.672 313 V HN 0.278 nan 8.190 nan 0.000 0.457 314 L N 0.150 121.369 121.223 -0.007 0.000 2.141 314 L HA -0.078 4.263 4.340 0.003 0.000 0.209 314 L C 2.666 179.463 176.870 -0.121 0.000 1.094 314 L CA 1.312 56.200 54.840 0.081 0.000 0.763 314 L CB -0.745 41.370 42.059 0.093 0.000 0.908 314 L HN 0.350 nan 8.230 nan 0.000 0.437 315 A N 0.216 122.687 122.820 -0.583 0.000 1.897 315 A HA -0.155 4.167 4.320 0.003 0.000 0.215 315 A C 2.347 179.833 177.584 -0.163 0.000 1.181 315 A CA 1.229 52.956 52.037 -0.516 0.000 0.620 315 A CB -0.227 18.351 19.000 -0.705 0.000 0.821 315 A HN 0.253 nan 8.150 nan 0.000 0.443 316 K N -0.142 120.252 120.400 -0.009 0.000 2.032 316 K HA -0.110 4.211 4.320 0.003 0.000 0.209 316 K C 2.327 178.992 176.600 0.109 0.000 1.048 316 K CA 1.201 57.607 56.287 0.198 0.000 0.927 316 K CB -0.368 32.282 32.500 0.251 0.000 0.712 316 K HN 0.427 nan 8.250 nan 0.000 0.441 317 A N 1.937 124.808 122.820 0.085 0.000 1.908 317 A HA -0.185 4.137 4.320 0.003 0.000 0.218 317 A C 2.068 179.662 177.584 0.016 0.000 1.181 317 A CA 1.230 53.275 52.037 0.014 0.000 0.627 317 A CB -0.641 18.396 19.000 0.062 0.000 0.818 317 A HN 0.271 nan 8.150 nan 0.000 0.445 318 L N -0.451 120.806 121.223 0.057 0.000 2.046 318 L HA -0.133 4.209 4.340 0.003 0.000 0.208 318 L C 2.489 179.248 176.870 -0.185 0.000 1.077 318 L CA 2.329 57.093 54.840 -0.128 0.000 0.747 318 L CB -0.833 40.912 42.059 -0.524 0.000 0.896 318 L HN 0.544 nan 8.230 nan 0.000 0.432 319 R N -0.652 119.718 120.500 -0.218 0.000 2.120 319 R HA -0.181 4.160 4.340 0.003 0.000 0.234 319 R C 2.279 178.426 176.300 -0.256 0.000 1.123 319 R CA 1.692 57.602 56.100 -0.316 0.000 0.975 319 R CB -0.059 29.891 30.300 -0.585 0.000 0.866 319 R HN 0.376 nan 8.270 nan 0.000 0.446 320 M N -1.186 118.278 119.600 -0.228 0.000 2.160 320 M HA -0.086 4.395 4.480 0.003 0.000 0.264 320 M C 2.470 178.682 176.300 -0.148 0.000 1.073 320 M CA 1.555 56.630 55.300 -0.375 0.000 1.142 320 M CB -0.189 31.900 32.600 -0.852 0.000 1.358 320 M HN 0.102 nan 8.290 nan 0.000 0.422 321 S N -0.254 115.409 115.700 -0.062 0.000 2.368 321 S HA 0.051 4.523 4.470 0.003 0.000 0.225 321 S C 0.833 175.465 174.600 0.053 0.000 1.030 321 S CA 1.302 59.559 58.200 0.095 0.000 0.999 321 S CB -0.379 62.954 63.200 0.221 0.000 0.844 321 S HN 0.671 nan 8.310 nan 0.000 0.459 322 G N -1.539 107.242 108.800 -0.031 0.000 3.239 322 G HA2 0.420 4.382 3.960 0.003 0.000 0.666 322 G HA3 0.420 4.382 3.960 0.003 0.000 0.666 322 G C -0.330 174.507 174.900 -0.105 0.000 1.313 322 G CA -0.461 44.600 45.100 -0.065 0.000 1.001 322 G HN 1.027 nan 8.290 nan 0.000 0.573 323 G N 0.761 109.475 108.800 -0.142 0.000 2.716 323 G HA2 0.593 4.554 3.960 0.003 0.000 0.299 323 G HA3 0.593 4.554 3.960 0.003 0.000 0.299 323 G C -0.085 174.724 174.900 -0.150 0.000 1.450 323 G CA 0.226 45.225 45.100 -0.168 0.000 0.968 323 G HN 0.341 nan 8.290 nan 0.000 0.566 324 D N -0.041 120.269 120.400 -0.149 0.000 2.183 324 D HA 0.062 4.703 4.640 0.003 0.000 0.205 324 D C 0.449 176.762 176.300 0.022 0.000 0.962 324 D CA 1.160 55.107 54.000 -0.088 0.000 0.849 324 D CB 0.276 41.009 40.800 -0.111 0.000 0.978 324 D HN 0.624 nan 8.370 nan 0.000 0.488 325 H N -0.879 118.056 119.070 -0.224 0.000 2.679 325 H HA 0.572 5.129 4.556 0.003 0.000 0.367 325 H C -1.030 174.090 175.328 -0.347 0.000 1.162 325 H CA -1.124 54.766 56.048 -0.264 0.000 1.181 325 H CB 2.640 32.234 29.762 -0.279 0.000 1.693 325 H HN -0.124 nan 8.280 nan 0.000 0.538 326 L N 1.619 122.763 121.223 -0.132 0.000 2.464 326 L HA 0.236 4.577 4.340 0.003 0.000 0.266 326 L C -0.851 175.984 176.870 -0.059 0.000 0.965 326 L CA -0.411 54.342 54.840 -0.146 0.000 0.833 326 L CB 1.602 43.580 42.059 -0.135 0.000 1.296 326 L HN 0.714 nan 8.230 nan 0.000 0.405 327 H N 2.611 121.555 119.070 -0.211 0.000 2.928 327 H HA 0.183 4.740 4.556 0.003 0.000 0.338 327 H C 0.262 175.496 175.328 -0.157 0.000 1.047 327 H CA 0.836 56.761 56.048 -0.204 0.000 1.435 327 H CB 1.030 30.598 29.762 -0.324 0.000 1.428 327 H HN 0.786 nan 8.280 nan 0.000 0.590 328 S N 1.661 117.353 115.700 -0.013 0.000 2.632 328 S HA 0.303 4.775 4.470 0.003 0.000 0.237 328 S C 0.958 175.677 174.600 0.199 0.000 1.037 328 S CA 0.087 58.412 58.200 0.209 0.000 1.009 328 S CB 1.189 64.596 63.200 0.346 0.000 0.974 328 S HN 1.080 nan 8.310 nan 0.000 0.544 329 G N 1.196 110.001 108.800 0.010 0.000 2.707 329 G HA2 -0.060 3.901 3.960 0.003 0.000 0.686 329 G HA3 -0.060 3.901 3.960 0.003 0.000 0.686 329 G C 0.248 175.213 174.900 0.109 0.000 1.315 329 G CA 0.126 45.251 45.100 0.041 0.000 0.832 329 G HN 0.957 nan 8.290 nan 0.000 0.573 330 T N -3.006 111.584 114.554 0.060 0.000 2.971 330 T HA 0.443 4.794 4.350 0.003 0.000 0.252 330 T C 1.864 176.633 174.700 0.115 0.000 1.022 330 T CA 1.354 63.499 62.100 0.076 0.000 0.980 330 T CB 0.433 69.233 68.868 -0.114 0.000 1.044 330 T HN 2.278 nan 8.240 nan 0.000 0.501 331 V N 0.772 120.727 119.914 0.069 0.000 0.449 331 V HA -0.331 3.790 4.120 0.003 0.000 0.092 331 V C 2.029 178.137 176.094 0.023 0.000 2.531 331 V CA 1.995 64.316 62.300 0.035 0.000 3.708 331 V CB -1.940 29.884 31.823 0.000 0.000 0.981 331 V HN 0.723 nan 8.190 nan 0.000 1.031 332 V N -1.616 118.286 119.914 -0.019 0.000 3.660 332 V HA 0.719 4.840 4.120 0.003 0.000 0.276 332 V C 1.231 177.255 176.094 -0.117 0.000 1.317 332 V CA 1.224 63.509 62.300 -0.025 0.000 1.097 332 V CB 0.152 31.974 31.823 -0.001 0.000 0.863 332 V HN 0.890 nan 8.190 nan 0.000 0.438 333 G N 1.419 110.083 108.800 -0.227 0.000 2.574 333 G HA2 0.283 4.244 3.960 0.003 0.000 0.248 333 G HA3 0.283 4.244 3.960 0.003 0.000 0.248 333 G C 0.726 175.324 174.900 -0.504 0.000 1.422 333 G CA 0.050 44.923 45.100 -0.378 0.000 1.051 333 G HN 0.479 nan 8.290 nan 0.000 0.560 334 K N -1.166 118.699 120.400 -0.891 0.000 2.432 334 K HA 0.159 4.480 4.320 0.003 0.000 0.196 334 K C 0.144 176.529 176.600 -0.357 0.000 1.038 334 K CA 0.362 56.093 56.287 -0.928 0.000 0.986 334 K CB -0.227 31.721 32.500 -0.921 0.000 0.782 334 K HN 0.175 nan 8.250 nan 0.000 0.485 335 L N 1.829 122.902 121.223 -0.250 0.000 2.334 335 L HA 0.309 4.651 4.340 0.003 0.000 0.273 335 L C -0.080 176.748 176.870 -0.070 0.000 1.013 335 L CA -0.946 53.811 54.840 -0.138 0.000 0.816 335 L CB 1.824 43.818 42.059 -0.109 0.000 1.278 335 L HN 0.081 nan 8.230 nan 0.000 0.431 336 E N 0.992 121.167 120.200 -0.042 0.000 2.414 336 E HA 0.428 4.779 4.350 0.003 0.000 0.263 336 E C -0.273 176.352 176.600 0.041 0.000 1.000 336 E CA 0.091 56.496 56.400 0.009 0.000 0.914 336 E CB 0.686 30.388 29.700 0.004 0.000 0.948 336 E HN 0.766 nan 8.360 nan 0.000 0.444 337 G N 4.211 113.054 108.800 0.072 0.000 2.020 337 G HA2 -0.022 3.940 3.960 0.003 0.000 0.304 337 G HA3 -0.022 3.940 3.960 0.003 0.000 0.304 337 G C -1.050 173.905 174.900 0.093 0.000 1.500 337 G CA -0.723 44.446 45.100 0.116 0.000 1.120 337 G HN 0.462 nan 8.290 nan 0.000 0.555 338 E N 2.211 122.475 120.200 0.106 0.000 2.392 338 E HA 0.123 4.474 4.350 0.003 0.000 0.264 338 E C 1.454 178.064 176.600 0.016 0.000 1.024 338 E CA -0.539 55.902 56.400 0.069 0.000 0.903 338 E CB 1.010 30.763 29.700 0.088 0.000 0.963 338 E HN 0.581 nan 8.360 nan 0.000 0.432 339 R N 3.177 123.669 120.500 -0.013 0.000 2.094 339 R HA -0.200 4.141 4.340 0.003 0.000 0.239 339 R C 1.446 177.683 176.300 -0.104 0.000 1.137 339 R CA 1.823 57.880 56.100 -0.072 0.000 0.943 339 R CB 0.072 30.339 30.300 -0.056 0.000 0.850 339 R HN 0.515 nan 8.270 nan 0.000 0.433 340 E N 0.013 120.177 120.200 -0.061 0.000 2.072 340 E HA -0.111 4.240 4.350 0.003 0.000 0.190 340 E C 2.170 178.725 176.600 -0.074 0.000 0.982 340 E CA 0.991 57.351 56.400 -0.067 0.000 0.803 340 E CB -0.348 29.331 29.700 -0.036 0.000 0.755 340 E HN 0.203 nan 8.360 nan 0.000 0.453 341 V N 1.606 121.509 119.914 -0.019 0.000 2.282 341 V HA -0.280 3.842 4.120 0.003 0.000 0.249 341 V C 2.358 178.333 176.094 -0.199 0.000 1.057 341 V CA 2.322 64.648 62.300 0.044 0.000 1.032 341 V CB -0.927 31.033 31.823 0.229 0.000 0.645 341 V HN 0.297 nan 8.190 nan 0.000 0.447 342 T N 0.073 114.411 114.554 -0.361 0.000 2.777 342 T HA -0.066 4.286 4.350 0.003 0.000 0.266 342 T C 1.879 176.125 174.700 -0.758 0.000 1.040 342 T CA 1.299 62.875 62.100 -0.873 0.000 1.141 342 T CB -0.268 68.371 68.868 -0.382 0.000 0.868 342 T HN 0.298 nan 8.240 nan 0.000 0.444 343 L N 0.774 121.752 121.223 -0.408 0.000 2.131 343 L HA -0.012 4.330 4.340 0.003 0.000 0.210 343 L C 2.917 179.666 176.870 -0.202 0.000 1.092 343 L CA 1.133 55.803 54.840 -0.284 0.000 0.759 343 L CB -0.925 41.016 42.059 -0.198 0.000 0.903 343 L HN 0.359 nan 8.230 nan 0.000 0.435 344 G N 1.071 109.757 108.800 -0.190 0.000 2.453 344 G HA2 -0.318 3.643 3.960 0.003 0.000 0.215 344 G HA3 -0.318 3.643 3.960 0.003 0.000 0.215 344 G C 1.279 176.201 174.900 0.038 0.000 1.201 344 G CA 1.018 46.084 45.100 -0.055 0.000 0.784 344 G HN 0.477 nan 8.290 nan 0.000 0.545 345 F N 0.572 120.605 119.950 0.139 0.000 2.558 345 F HA 0.279 4.809 4.527 0.004 0.000 0.298 345 F C 2.145 178.032 175.800 0.146 0.000 1.119 345 F CA -0.099 57.998 58.000 0.162 0.000 1.451 345 F CB -0.821 38.315 39.000 0.227 0.000 1.091 345 F HN -0.006 nan 8.300 nan 0.000 0.563 346 V N 1.352 121.327 119.914 0.101 0.000 2.307 346 V HA -0.250 3.871 4.120 0.003 0.000 0.245 346 V C 2.148 178.318 176.094 0.127 0.000 1.045 346 V CA 2.307 64.706 62.300 0.164 0.000 1.024 346 V CB -0.676 31.192 31.823 0.075 0.000 0.651 346 V HN 0.215 nan 8.190 nan 0.000 0.449 347 D N 0.197 120.647 120.400 0.083 0.000 2.104 347 D HA -0.157 4.485 4.640 0.003 0.000 0.194 347 D C 2.107 178.496 176.300 0.148 0.000 0.994 347 D CA 1.274 55.331 54.000 0.095 0.000 0.830 347 D CB -0.368 40.475 40.800 0.072 0.000 0.959 347 D HN 0.326 nan 8.370 nan 0.000 0.452 348 L N -0.224 121.122 121.223 0.205 0.000 2.127 348 L HA -0.157 4.185 4.340 0.003 0.000 0.211 348 L C 2.446 179.427 176.870 0.186 0.000 1.089 348 L CA 0.843 55.870 54.840 0.312 0.000 0.757 348 L CB -0.258 42.004 42.059 0.339 0.000 0.899 348 L HN 0.074 nan 8.230 nan 0.000 0.434 349 M N -1.528 118.127 119.600 0.091 0.000 2.287 349 M HA -0.078 4.403 4.480 0.003 0.000 0.266 349 M C 2.249 178.462 176.300 -0.144 0.000 1.079 349 M CA 1.462 56.724 55.300 -0.063 0.000 1.146 349 M CB -0.012 32.616 32.600 0.047 0.000 1.374 349 M HN 0.093 nan 8.290 nan 0.000 0.435 350 R N -0.469 120.006 120.500 -0.041 0.000 2.146 350 R HA 0.096 4.437 4.340 0.003 0.000 0.206 350 R C -0.084 176.199 176.300 -0.028 0.000 1.049 350 R CA 0.282 56.360 56.100 -0.036 0.000 1.029 350 R CB 0.216 30.531 30.300 0.025 0.000 0.949 350 R HN 0.243 nan 8.270 nan 0.000 0.471 351 D N 0.273 120.690 120.400 0.029 0.000 2.348 351 D HA 0.001 4.643 4.640 0.003 0.000 0.249 351 D C 0.276 176.675 176.300 0.166 0.000 1.110 351 D CA -0.052 54.009 54.000 0.101 0.000 0.967 351 D CB 1.189 42.077 40.800 0.146 0.000 1.139 351 D HN -0.099 nan 8.370 nan 0.000 0.466 352 D N -0.998 119.528 120.400 0.210 0.000 2.249 352 D HA -0.084 4.558 4.640 0.003 0.000 0.205 352 D C -0.655 175.902 176.300 0.428 0.000 0.962 352 D CA 0.589 54.767 54.000 0.297 0.000 0.860 352 D CB 0.256 41.183 40.800 0.211 0.000 0.955 352 D HN 0.324 nan 8.370 nan 0.000 0.505 353 Y N -0.187 120.234 120.300 0.200 0.000 2.362 353 Y HA 0.437 4.989 4.550 0.003 0.000 0.326 353 Y C -1.702 174.274 175.900 0.126 0.000 1.083 353 Y CA -0.967 57.217 58.100 0.140 0.000 1.073 353 Y CB 1.592 40.103 38.460 0.085 0.000 1.211 353 Y HN -0.327 nan 8.280 nan 0.000 0.433 354 V N 6.062 125.875 119.914 -0.169 0.000 2.443 354 V HA 0.332 4.454 4.120 0.003 0.000 0.293 354 V C -0.457 175.517 176.094 -0.201 0.000 1.021 354 V CA -0.971 61.288 62.300 -0.067 0.000 0.848 354 V CB 1.446 33.297 31.823 0.046 0.000 0.998 354 V HN 0.717 nan 8.190 nan 0.000 0.424 355 E N 2.816 122.971 120.200 -0.075 0.000 2.366 355 E HA 0.194 4.545 4.350 0.003 0.000 0.266 355 E C -0.011 176.573 176.600 -0.027 0.000 1.051 355 E CA -0.635 55.735 56.400 -0.050 0.000 0.884 355 E CB 1.379 31.116 29.700 0.061 0.000 1.006 355 E HN 0.534 nan 8.360 nan 0.000 0.417 356 K N 2.090 122.477 120.400 -0.021 0.000 2.530 356 K HA -0.151 4.171 4.320 0.003 0.000 0.280 356 K C -0.715 175.864 176.600 -0.035 0.000 1.004 356 K CA 0.799 57.074 56.287 -0.021 0.000 1.071 356 K CB 0.269 32.761 32.500 -0.013 0.000 0.876 356 K HN 0.359 nan 8.250 nan 0.000 0.487 357 D N 4.002 124.367 120.400 -0.059 0.000 2.351 357 D HA 0.148 4.790 4.640 0.003 0.000 0.235 357 D C 0.292 176.523 176.300 -0.115 0.000 1.331 357 D CA -0.477 53.483 54.000 -0.067 0.000 0.959 357 D CB 0.624 41.402 40.800 -0.037 0.000 1.432 357 D HN 0.485 nan 8.370 nan 0.000 0.544 358 R N 0.768 121.170 120.500 -0.164 0.000 2.148 358 R HA -0.064 4.278 4.340 0.003 0.000 0.227 358 R C 1.799 177.995 176.300 -0.173 0.000 1.103 358 R CA 1.127 57.076 56.100 -0.251 0.000 0.983 358 R CB -0.543 29.585 30.300 -0.288 0.000 0.874 358 R HN 0.490 nan 8.270 nan 0.000 0.451 359 S N 0.263 115.897 115.700 -0.109 0.000 2.547 359 S HA -0.038 4.434 4.470 0.003 0.000 0.235 359 S C 1.437 176.001 174.600 -0.061 0.000 0.980 359 S CA 0.644 58.800 58.200 -0.074 0.000 0.941 359 S CB -0.012 63.156 63.200 -0.054 0.000 0.763 359 S HN 0.267 nan 8.310 nan 0.000 0.532 360 R N -0.154 120.306 120.500 -0.066 0.000 2.565 360 R HA 0.308 4.650 4.340 0.003 0.000 0.347 360 R C 1.194 177.475 176.300 -0.032 0.000 1.010 360 R CA 0.307 56.380 56.100 -0.045 0.000 1.126 360 R CB 0.514 30.789 30.300 -0.042 0.000 1.331 360 R HN 0.499 nan 8.270 nan 0.000 0.552 361 G N 1.803 110.562 108.800 -0.069 0.000 2.162 361 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 361 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 361 G C 0.172 175.096 174.900 0.039 0.000 0.976 361 G CA -0.118 44.957 45.100 -0.042 0.000 0.655 361 G HN 0.268 nan 8.290 nan 0.000 0.533 362 I N 1.150 121.710 120.570 -0.018 0.000 2.294 362 I HA 0.284 4.455 4.170 0.003 0.000 0.295 362 I C 1.337 177.427 176.117 -0.046 0.000 1.098 362 I CA -0.778 60.546 61.300 0.039 0.000 1.277 362 I CB 0.328 38.344 38.000 0.026 0.000 1.434 362 I HN 0.086 nan 8.210 nan 0.000 0.498 363 Y N 5.371 125.537 120.300 -0.223 0.000 2.516 363 Y HA 0.131 4.683 4.550 0.003 0.000 0.291 363 Y C 0.207 175.751 175.900 -0.593 0.000 1.131 363 Y CA 0.448 58.276 58.100 -0.454 0.000 1.281 363 Y CB -0.109 37.922 38.460 -0.714 0.000 1.013 363 Y HN 0.300 nan 8.280 nan 0.000 0.554 364 F N -1.746 118.298 119.950 0.156 0.000 2.578 364 F HA 0.351 4.879 4.527 0.002 0.000 0.311 364 F C 0.171 175.949 175.800 -0.037 0.000 1.094 364 F CA -1.869 56.167 58.000 0.060 0.000 0.923 364 F CB 0.985 40.013 39.000 0.046 0.000 1.230 364 F HN -0.491 nan 8.300 nan 0.000 0.450 365 T N 2.145 116.768 114.554 0.115 0.000 2.853 365 T HA 0.196 4.548 4.350 0.003 0.000 0.298 365 T C -0.320 174.267 174.700 -0.188 0.000 0.978 365 T CA 0.136 62.181 62.100 -0.092 0.000 1.152 365 T CB 0.379 69.179 68.868 -0.114 0.000 0.914 365 T HN 0.435 nan 8.240 nan 0.000 0.539 366 Q N 2.814 122.417 119.800 -0.328 0.000 2.333 366 Q HA 0.341 4.683 4.340 0.003 0.000 0.268 366 Q C -1.391 174.278 176.000 -0.551 0.000 1.007 366 Q CA -0.672 54.875 55.803 -0.427 0.000 0.810 366 Q CB 1.264 29.772 28.738 -0.384 0.000 1.264 366 Q HN 0.480 nan 8.270 nan 0.000 0.452 367 D N 3.986 124.115 120.400 -0.451 0.000 2.414 367 D HA 0.261 4.903 4.640 0.003 0.000 0.232 367 D C -1.124 175.070 176.300 -0.176 0.000 1.070 367 D CA -0.229 53.675 54.000 -0.159 0.000 0.839 367 D CB 0.391 41.229 40.800 0.063 0.000 1.079 367 D HN 0.475 nan 8.370 nan 0.000 0.521 371 M N 3.900 123.571 119.600 0.119 0.000 2.238 371 M HA 0.229 4.711 4.480 0.003 0.000 0.350 371 M C -2.603 173.673 176.300 -0.040 0.000 1.321 371 M CA -1.018 54.312 55.300 0.050 0.000 1.097 371 M CB 0.297 32.952 32.600 0.092 0.000 1.713 371 M HN -0.150 nan 8.290 nan 0.000 0.455 372 P HA 0.076 nan 4.420 nan 0.000 0.267 372 P C -0.498 176.703 177.300 -0.166 0.000 1.201 372 P CA -0.026 63.027 63.100 -0.078 0.000 0.775 372 P CB 0.310 31.976 31.700 -0.056 0.000 0.854 373 G N 0.720 109.443 108.800 -0.128 0.000 2.476 373 G HA2 0.436 4.398 3.960 0.003 0.000 0.269 373 G HA3 0.436 4.398 3.960 0.003 0.000 0.269 373 G C -0.787 174.037 174.900 -0.127 0.000 1.195 373 G CA -0.402 44.600 45.100 -0.164 0.000 0.843 373 G HN 0.353 nan 8.290 nan 0.000 0.545 374 V N 2.866 122.688 119.914 -0.153 0.000 2.427 374 V HA 0.271 4.392 4.120 0.003 0.000 0.286 374 V C 0.441 176.504 176.094 -0.051 0.000 1.034 374 V CA -0.701 61.536 62.300 -0.106 0.000 0.893 374 V CB 1.446 33.174 31.823 -0.158 0.000 0.982 374 V HN 0.823 nan 8.190 nan 0.000 0.452 375 M N 9.820 129.410 119.600 -0.017 0.000 2.251 375 M HA 0.295 4.777 4.480 0.003 0.000 0.346 375 M C -2.296 173.941 176.300 -0.104 0.000 1.499 375 M CA -1.179 54.086 55.300 -0.059 0.000 1.128 375 M CB 0.579 33.115 32.600 -0.107 0.000 1.809 375 M HN 0.355 nan 8.290 nan 0.000 0.464 376 P HA 0.106 nan 4.420 nan 0.000 0.271 376 P C -1.244 175.897 177.300 -0.265 0.000 1.216 376 P CA -0.218 62.832 63.100 -0.083 0.000 0.776 376 P CB 0.659 32.394 31.700 0.059 0.000 0.881 377 V N 2.920 122.649 119.914 -0.309 0.000 2.378 377 V HA 0.504 4.625 4.120 0.003 0.000 0.288 377 V C 0.489 176.274 176.094 -0.515 0.000 1.016 377 V CA -0.827 61.202 62.300 -0.452 0.000 0.840 377 V CB 1.175 32.682 31.823 -0.525 0.000 0.994 377 V HN 0.685 nan 8.190 nan 0.000 0.431 378 A N 3.942 126.402 122.820 -0.601 0.000 2.289 378 A HA 0.830 5.151 4.320 0.003 0.000 0.298 378 A C 0.081 177.405 177.584 -0.433 0.000 1.208 378 A CA -0.212 51.504 52.037 -0.536 0.000 0.845 378 A CB 0.991 19.552 19.000 -0.731 0.000 1.125 378 A HN 0.962 nan 8.150 nan 0.000 0.517 379 S N 1.668 117.179 115.700 -0.315 0.000 2.535 379 S HA 0.700 5.171 4.470 0.003 0.000 0.272 379 S C -0.560 173.930 174.600 -0.184 0.000 1.149 379 S CA 0.480 58.523 58.200 -0.262 0.000 0.888 379 S CB 1.111 64.229 63.200 -0.136 0.000 1.110 379 S HN 2.651 nan 8.310 nan 0.000 0.463 380 G N 1.679 110.351 108.800 -0.214 0.000 2.949 380 G HA2 0.456 4.418 3.960 0.003 0.000 0.658 380 G HA3 0.456 4.418 3.960 0.003 0.000 0.658 380 G C 0.917 175.639 174.900 -0.297 0.000 1.194 380 G CA 0.444 45.427 45.100 -0.196 0.000 1.204 380 G HN 2.254 nan 8.290 nan 0.000 0.524 381 G N 0.144 108.787 108.800 -0.262 0.000 2.143 381 G HA2 -0.033 3.929 3.960 0.003 0.000 0.248 381 G HA3 -0.033 3.929 3.960 0.003 0.000 0.248 381 G C 0.587 175.430 174.900 -0.095 0.000 0.991 381 G CA 0.841 45.759 45.100 -0.303 0.000 0.689 381 G HN 2.284 nan 8.290 nan 0.000 0.522 382 I N -1.512 118.975 120.570 -0.137 0.000 2.437 382 I HA 0.915 5.086 4.170 0.003 0.000 0.298 382 I C 0.268 176.585 176.117 0.333 0.000 0.984 382 I CA -1.318 59.957 61.300 -0.041 0.000 1.214 382 I CB 1.364 39.177 38.000 -0.311 0.000 1.365 382 I HN 0.319 nan 8.210 nan 0.000 0.469 383 H N 2.143 121.597 119.070 0.642 0.000 3.048 383 H HA 0.506 5.063 4.556 0.003 0.000 0.296 383 H C 0.824 176.322 175.328 0.284 0.000 1.508 383 H CA -0.426 55.801 56.048 0.299 0.000 1.250 383 H CB 0.522 30.194 29.762 -0.150 0.000 1.896 383 H HN 0.341 nan 8.280 nan 0.000 0.604 384 V N -2.841 117.213 119.914 0.234 0.000 2.380 384 V HA -0.268 3.853 4.120 0.003 0.000 0.251 384 V C 1.370 177.452 176.094 -0.020 0.000 1.063 384 V CA 1.870 64.160 62.300 -0.017 0.000 1.055 384 V CB -1.299 30.434 31.823 -0.151 0.000 0.657 384 V HN 0.792 nan 8.190 nan 0.000 0.455 385 W N -0.257 121.157 121.300 0.191 0.000 2.525 385 W HA 0.023 4.685 4.660 0.002 0.000 0.259 385 W C 2.615 179.077 176.519 -0.095 0.000 1.253 385 W CA 1.150 58.512 57.345 0.029 0.000 1.262 385 W CB -0.467 29.041 29.460 0.079 0.000 1.122 385 W HN 0.365 nan 8.180 nan 0.000 0.607 386 H N -0.955 118.214 119.070 0.165 0.000 2.535 386 H HA 0.010 4.568 4.556 0.003 0.000 0.273 386 H C 1.911 177.327 175.328 0.147 0.000 0.983 386 H CA 1.049 57.163 56.048 0.110 0.000 1.238 386 H CB -0.400 29.376 29.762 0.024 0.000 1.412 386 H HN 0.167 nan 8.280 nan 0.000 0.562 387 M N 1.585 121.333 119.600 0.247 0.000 2.088 387 M HA -0.099 4.382 4.480 0.003 0.000 0.256 387 M C -0.962 175.433 176.300 0.158 0.000 1.071 387 M CA 1.742 57.159 55.300 0.196 0.000 1.097 387 M CB -0.935 31.719 32.600 0.090 0.000 1.315 387 M HN 0.059 nan 8.290 nan 0.000 0.406 388 P HA -0.109 nan 4.420 nan 0.000 0.215 388 P C 1.155 178.526 177.300 0.118 0.000 1.157 388 P CA 2.340 65.507 63.100 0.111 0.000 0.868 388 P CB -0.374 31.391 31.700 0.109 0.000 0.788 389 A N -0.850 122.055 122.820 0.142 0.000 1.933 389 A HA -0.157 4.165 4.320 0.003 0.000 0.218 389 A C 2.252 179.914 177.584 0.129 0.000 1.175 389 A CA 1.387 53.497 52.037 0.122 0.000 0.628 389 A CB -1.639 17.448 19.000 0.145 0.000 0.814 389 A HN 0.103 nan 8.150 nan 0.000 0.444 390 L N -0.641 120.698 121.223 0.194 0.000 2.027 390 L HA -0.152 4.190 4.340 0.003 0.000 0.206 390 L C 2.515 179.560 176.870 0.293 0.000 1.074 390 L CA 1.149 56.161 54.840 0.286 0.000 0.745 390 L CB -0.558 41.657 42.059 0.260 0.000 0.898 390 L HN 0.244 nan 8.230 nan 0.000 0.433 391 V N -0.371 119.658 119.914 0.191 0.000 2.490 391 V HA -0.248 3.874 4.120 0.003 0.000 0.250 391 V C 2.538 178.695 176.094 0.105 0.000 1.061 391 V CA 1.681 64.069 62.300 0.147 0.000 1.064 391 V CB -0.502 31.384 31.823 0.104 0.000 0.670 391 V HN 0.480 nan 8.190 nan 0.000 0.461 392 E N 0.215 120.461 120.200 0.076 0.000 2.072 392 E HA -0.154 4.198 4.350 0.003 0.000 0.190 392 E C 2.177 178.759 176.600 -0.030 0.000 0.982 392 E CA 1.303 57.719 56.400 0.027 0.000 0.803 392 E CB -0.035 29.680 29.700 0.024 0.000 0.755 392 E HN 0.601 nan 8.360 nan 0.000 0.453 393 I N -0.318 120.201 120.570 -0.086 0.000 2.233 393 I HA -0.231 3.941 4.170 0.003 0.000 0.243 393 I C 1.903 177.781 176.117 -0.399 0.000 1.093 393 I CA 1.089 62.193 61.300 -0.326 0.000 1.380 393 I CB -0.141 37.515 38.000 -0.572 0.000 1.067 393 I HN 0.034 nan 8.210 nan 0.000 0.413 394 F N 0.137 120.084 119.950 -0.005 0.000 2.505 394 F HA 0.343 4.871 4.527 0.003 0.000 0.289 394 F C 1.633 177.434 175.800 0.002 0.000 1.101 394 F CA 0.590 58.586 58.000 -0.008 0.000 1.446 394 F CB -0.699 38.294 39.000 -0.013 0.000 1.123 394 F HN 0.136 nan 8.300 nan 0.000 0.564 395 G N 0.815 109.716 108.800 0.168 0.000 2.645 395 G HA2 -0.293 3.669 3.960 0.003 0.000 0.239 395 G HA3 -0.293 3.669 3.960 0.003 0.000 0.239 395 G C 0.260 175.230 174.900 0.118 0.000 1.331 395 G CA 0.171 45.337 45.100 0.112 0.000 0.890 395 G HN 0.164 nan 8.290 nan 0.000 0.572 396 D N 0.515 120.966 120.400 0.085 0.000 2.183 396 D HA 0.046 4.688 4.640 0.003 0.000 0.203 396 D C 1.005 177.343 176.300 0.063 0.000 0.969 396 D CA 1.283 55.326 54.000 0.072 0.000 0.842 396 D CB -0.148 40.693 40.800 0.067 0.000 0.957 396 D HN 0.379 nan 8.370 nan 0.000 0.484 397 D N 0.796 121.238 120.400 0.069 0.000 2.688 397 D HA 0.442 5.083 4.640 0.003 0.000 0.228 397 D C -0.307 176.010 176.300 0.028 0.000 1.116 397 D CA 0.127 54.156 54.000 0.048 0.000 1.023 397 D CB 0.033 40.866 40.800 0.055 0.000 1.100 397 D HN 0.032 nan 8.370 nan 0.000 0.487 398 A N 0.069 122.878 122.820 -0.018 0.000 2.610 398 A HA 0.556 4.878 4.320 0.003 0.000 0.291 398 A C -1.154 176.341 177.584 -0.148 0.000 1.086 398 A CA -0.750 51.214 52.037 -0.122 0.000 0.677 398 A CB 1.597 20.498 19.000 -0.166 0.000 1.278 398 A HN 0.372 nan 8.150 nan 0.000 0.414 399 C N 1.650 120.806 119.300 -0.238 0.000 2.351 399 C HA 0.781 5.243 4.460 0.003 0.000 0.326 399 C C -0.813 174.041 174.990 -0.226 0.000 1.272 399 C CA -0.581 58.338 59.018 -0.166 0.000 1.650 399 C CB -0.821 26.817 27.740 -0.170 0.000 2.257 399 C HN 0.655 nan 8.230 nan 0.000 0.505 400 L N 6.113 127.265 121.223 -0.119 0.000 2.305 400 L HA 0.535 4.877 4.340 0.003 0.000 0.284 400 L C -0.178 176.585 176.870 -0.178 0.000 1.013 400 L CA -0.158 54.567 54.840 -0.191 0.000 0.819 400 L CB 1.181 43.242 42.059 0.004 0.000 1.227 400 L HN 0.643 nan 8.230 nan 0.000 0.417 401 Q N 2.971 122.512 119.800 -0.431 0.000 2.316 401 Q HA 0.546 4.888 4.340 0.003 0.000 0.264 401 Q C -1.510 174.145 176.000 -0.575 0.000 0.987 401 Q CA -0.404 55.215 55.803 -0.307 0.000 0.852 401 Q CB 2.345 30.974 28.738 -0.181 0.000 1.287 401 Q HN 0.428 nan 8.270 nan 0.000 0.448 402 F N 1.279 121.202 119.950 -0.045 0.000 2.552 402 F HA 0.347 4.876 4.527 0.003 0.000 0.369 402 F C 0.901 176.678 175.800 -0.037 0.000 1.112 402 F CA -0.681 57.290 58.000 -0.048 0.000 1.129 402 F CB 1.171 40.145 39.000 -0.043 0.000 1.360 402 F HN 0.749 nan 8.300 nan 0.000 0.473 403 G N 1.537 110.373 108.800 0.060 0.000 2.654 403 G HA2 -0.001 3.961 3.960 0.003 0.000 0.215 403 G HA3 -0.001 3.961 3.960 0.003 0.000 0.215 403 G C 1.791 176.737 174.900 0.076 0.000 1.310 403 G CA 0.658 45.790 45.100 0.052 0.000 0.866 403 G HN 0.726 nan 8.290 nan 0.000 0.558 404 G N 0.635 109.472 108.800 0.062 0.000 2.450 404 G HA2 0.040 4.001 3.960 0.003 0.000 0.220 404 G HA3 0.040 4.001 3.960 0.003 0.000 0.220 404 G C 1.686 176.623 174.900 0.061 0.000 1.130 404 G CA 1.365 46.520 45.100 0.091 0.000 0.760 404 G HN 0.730 nan 8.290 nan 0.000 0.557 405 G N -0.810 107.968 108.800 -0.037 0.000 2.625 405 G HA2 0.122 4.084 3.960 0.003 0.000 0.214 405 G HA3 0.122 4.084 3.960 0.003 0.000 0.214 405 G C 1.420 176.380 174.900 0.099 0.000 1.132 405 G CA 1.599 46.589 45.100 -0.184 0.000 0.782 405 G HN 0.426 nan 8.290 nan 0.000 0.538 406 T N -0.047 114.615 114.554 0.181 0.000 3.174 406 T HA 0.102 4.454 4.350 0.003 0.000 0.252 406 T C 1.923 176.743 174.700 0.200 0.000 0.984 406 T CA -0.170 62.035 62.100 0.175 0.000 1.113 406 T CB -0.004 68.925 68.868 0.101 0.000 1.088 406 T HN 0.054 nan 8.240 nan 0.000 0.442 407 L N 1.585 122.904 121.223 0.160 0.000 2.551 407 L HA 0.277 4.618 4.340 0.003 0.000 0.228 407 L C 2.156 179.148 176.870 0.203 0.000 1.153 407 L CA 0.832 55.755 54.840 0.139 0.000 0.851 407 L CB -0.199 41.906 42.059 0.077 0.000 0.959 407 L HN 0.364 nan 8.230 nan 0.000 0.451 408 G N -3.065 105.929 108.800 0.325 0.000 3.233 408 G HA2 -0.054 3.907 3.960 0.003 0.000 0.234 408 G HA3 -0.054 3.907 3.960 0.003 0.000 0.234 408 G C 0.446 175.579 174.900 0.388 0.000 1.137 408 G CA -0.300 45.045 45.100 0.409 0.000 0.763 408 G HN 0.254 nan 8.290 nan 0.000 0.549 409 H N 1.987 121.223 119.070 0.278 0.000 2.848 409 H HA 0.098 4.655 4.556 0.003 0.000 0.341 409 H C -1.106 174.202 175.328 -0.034 0.000 1.060 409 H CA -1.140 54.933 56.048 0.042 0.000 1.444 409 H CB 2.086 31.884 29.762 0.061 0.000 1.446 409 H HN 0.006 nan 8.280 nan 0.000 0.583 410 P HA -0.143 nan 4.420 nan 0.000 0.221 410 P C 0.698 178.221 177.300 0.372 0.000 1.145 410 P CA 1.123 64.208 63.100 -0.024 0.000 0.795 410 P CB 0.088 31.677 31.700 -0.186 0.000 0.775 411 W N 0.200 121.671 121.300 0.285 0.000 3.220 411 W HA 0.498 5.160 4.660 0.003 0.000 0.328 411 W C 1.147 177.719 176.519 0.089 0.000 1.205 411 W CA 0.468 57.917 57.345 0.172 0.000 1.773 411 W CB -0.630 28.930 29.460 0.167 0.000 1.086 411 W HN 0.058 nan 8.180 nan 0.000 0.622 412 G N 0.815 109.799 108.800 0.306 0.000 2.483 412 G HA2 -0.277 3.684 3.960 0.003 0.000 0.521 412 G HA3 -0.277 3.684 3.960 0.003 0.000 0.521 412 G C 0.614 175.558 174.900 0.073 0.000 1.278 412 G CA -0.169 45.020 45.100 0.149 0.000 0.965 412 G HN -0.043 nan 8.290 nan 0.000 0.504 413 N N -0.037 118.676 118.700 0.021 0.000 2.135 413 N HA 0.065 4.807 4.740 0.003 0.000 0.186 413 N C 2.730 178.191 175.510 -0.081 0.000 1.027 413 N CA 2.483 55.520 53.050 -0.021 0.000 0.849 413 N CB -0.706 37.758 38.487 -0.037 0.000 1.002 413 N HN 1.045 nan 8.380 nan 0.000 0.425 414 A N 1.561 124.321 122.820 -0.100 0.000 1.858 414 A HA -0.043 4.278 4.320 0.003 0.000 0.216 414 A C -0.223 177.277 177.584 -0.141 0.000 1.190 414 A CA 1.411 53.371 52.037 -0.128 0.000 0.617 414 A CB -1.572 17.348 19.000 -0.134 0.000 0.827 414 A HN 0.215 nan 8.150 nan 0.000 0.443 415 P HA -0.085 nan 4.420 nan 0.000 0.216 415 P C 1.697 178.639 177.300 -0.595 0.000 1.150 415 P CA 1.680 64.628 63.100 -0.254 0.000 0.837 415 P CB -0.354 31.302 31.700 -0.075 0.000 0.786 416 G N 0.091 108.511 108.800 -0.633 0.000 2.418 416 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 416 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 416 G C 1.641 176.432 174.900 -0.180 0.000 1.158 416 G CA 0.948 45.807 45.100 -0.401 0.000 0.771 416 G HN 0.322 nan 8.290 nan 0.000 0.545 417 A N 1.218 123.948 122.820 -0.151 0.000 1.873 417 A HA 0.306 4.627 4.320 0.003 0.000 0.215 417 A C 2.841 180.350 177.584 -0.125 0.000 1.186 417 A CA 2.205 54.174 52.037 -0.114 0.000 0.616 417 A CB -0.871 18.070 19.000 -0.098 0.000 0.823 417 A HN 0.791 nan 8.150 nan 0.000 0.442 418 A N -0.036 122.705 122.820 -0.132 0.000 1.908 418 A HA 0.103 4.425 4.320 0.003 0.000 0.218 418 A C 2.509 180.032 177.584 -0.103 0.000 1.181 418 A CA 2.279 54.255 52.037 -0.102 0.000 0.627 418 A CB -1.061 17.884 19.000 -0.091 0.000 0.818 418 A HN 1.082 nan 8.150 nan 0.000 0.445 419 A N 0.281 123.014 122.820 -0.145 0.000 1.883 419 A HA -0.247 4.074 4.320 0.003 0.000 0.217 419 A C 1.904 179.404 177.584 -0.141 0.000 1.186 419 A CA 1.926 53.893 52.037 -0.115 0.000 0.624 419 A CB -0.906 18.055 19.000 -0.066 0.000 0.822 419 A HN 0.708 nan 8.150 nan 0.000 0.444 420 N N -1.158 117.420 118.700 -0.204 0.000 2.120 420 N HA -0.170 4.572 4.740 0.003 0.000 0.188 420 N C 1.955 177.340 175.510 -0.207 0.000 1.024 420 N CA 1.386 54.232 53.050 -0.340 0.000 0.852 420 N CB -0.152 38.012 38.487 -0.539 0.000 1.003 420 N HN 0.443 nan 8.380 nan 0.000 0.424 421 R N 1.131 121.555 120.500 -0.128 0.000 2.081 421 R HA -0.030 4.312 4.340 0.003 0.000 0.235 421 R C 1.751 178.029 176.300 -0.036 0.000 1.131 421 R CA 1.080 57.140 56.100 -0.067 0.000 0.960 421 R CB -0.768 29.502 30.300 -0.050 0.000 0.856 421 R HN 0.022 nan 8.270 nan 0.000 0.436 422 V N 0.816 120.720 119.914 -0.017 0.000 2.295 422 V HA -0.237 3.885 4.120 0.003 0.000 0.246 422 V C 2.366 178.458 176.094 -0.002 0.000 1.049 422 V CA 2.037 64.363 62.300 0.042 0.000 1.024 422 V CB -1.005 30.888 31.823 0.118 0.000 0.648 422 V HN 0.564 nan 8.190 nan 0.000 0.447 423 A N -0.215 122.572 122.820 -0.055 0.000 1.883 423 A HA -0.224 4.097 4.320 0.003 0.000 0.217 423 A C 2.178 179.735 177.584 -0.045 0.000 1.186 423 A CA 2.255 54.247 52.037 -0.076 0.000 0.624 423 A CB -0.630 18.287 19.000 -0.139 0.000 0.822 423 A HN 0.479 nan 8.150 nan 0.000 0.444 424 L N 0.056 121.253 121.223 -0.043 0.000 2.017 424 L HA -0.156 4.185 4.340 0.003 0.000 0.208 424 L C 2.193 179.063 176.870 -0.000 0.000 1.073 424 L CA 2.524 57.362 54.840 -0.003 0.000 0.745 424 L CB -0.645 41.419 42.059 0.008 0.000 0.894 424 L HN 0.517 nan 8.230 nan 0.000 0.432 425 E N -0.306 119.887 120.200 -0.010 0.000 2.106 425 E HA -0.189 4.163 4.350 0.003 0.000 0.192 425 E C 2.156 178.740 176.600 -0.027 0.000 0.984 425 E CA 1.005 57.397 56.400 -0.013 0.000 0.806 425 E CB -0.294 29.398 29.700 -0.014 0.000 0.750 425 E HN 0.681 nan 8.360 nan 0.000 0.458 426 A N 0.978 123.777 122.820 -0.034 0.000 1.877 426 A HA -0.199 4.123 4.320 0.003 0.000 0.216 426 A C 2.460 180.027 177.584 -0.028 0.000 1.186 426 A CA 1.276 53.284 52.037 -0.048 0.000 0.620 426 A CB -0.865 18.108 19.000 -0.046 0.000 0.822 426 A HN 0.348 nan 8.150 nan 0.000 0.443 427 C N -1.102 118.192 119.300 -0.010 0.000 2.446 427 C HA -0.062 4.400 4.460 0.003 0.000 0.277 427 C C 3.046 178.044 174.990 0.013 0.000 1.275 427 C CA 1.470 60.494 59.018 0.009 0.000 1.727 427 C CB -1.505 26.253 27.740 0.029 0.000 2.010 427 C HN 0.653 nan 8.230 nan 0.000 0.486 428 T N 0.242 114.803 114.554 0.012 0.000 2.708 428 T HA -0.274 4.077 4.350 0.003 0.000 0.266 428 T C 1.864 176.566 174.700 0.003 0.000 1.037 428 T CA 1.755 63.864 62.100 0.015 0.000 1.146 428 T CB -0.420 68.459 68.868 0.017 0.000 0.865 428 T HN 0.660 nan 8.240 nan 0.000 0.435 429 Q N 0.583 120.376 119.800 -0.013 0.000 2.061 429 Q HA -0.134 4.208 4.340 0.003 0.000 0.204 429 Q C 2.522 178.510 176.000 -0.020 0.000 0.984 429 Q CA 1.578 57.367 55.803 -0.024 0.000 0.846 429 Q CB -0.306 28.403 28.738 -0.049 0.000 0.902 429 Q HN 0.551 nan 8.270 nan 0.000 0.421 430 A N 1.312 124.122 122.820 -0.017 0.000 1.902 430 A HA -0.217 4.105 4.320 0.003 0.000 0.217 430 A C 2.137 179.721 177.584 -0.001 0.000 1.181 430 A CA 1.518 53.549 52.037 -0.011 0.000 0.623 430 A CB -0.703 18.293 19.000 -0.006 0.000 0.818 430 A HN 0.418 nan 8.150 nan 0.000 0.443 431 R N 0.169 120.673 120.500 0.007 0.000 2.073 431 R HA -0.153 4.189 4.340 0.003 0.000 0.234 431 R C 1.862 178.167 176.300 0.008 0.000 1.134 431 R CA 1.879 57.986 56.100 0.012 0.000 0.952 431 R CB -0.606 29.706 30.300 0.021 0.000 0.850 431 R HN 0.730 nan 8.270 nan 0.000 0.433 432 N N 0.184 118.888 118.700 0.006 0.000 2.205 432 N HA -0.174 4.568 4.740 0.003 0.000 0.186 432 N C 1.057 176.566 175.510 -0.001 0.000 1.015 432 N CA 1.244 54.296 53.050 0.003 0.000 0.862 432 N CB -0.037 38.450 38.487 0.001 0.000 0.986 432 N HN 0.452 nan 8.380 nan 0.000 0.429 433 E N -0.404 119.793 120.200 -0.005 0.000 2.502 433 E HA 0.045 4.396 4.350 0.003 0.000 0.194 433 E C 0.952 177.550 176.600 -0.004 0.000 1.062 433 E CA 0.111 56.506 56.400 -0.008 0.000 0.867 433 E CB 0.347 30.038 29.700 -0.015 0.000 0.888 433 E HN 0.471 nan 8.360 nan 0.000 0.510 434 G N 1.834 110.635 108.800 0.000 0.000 2.179 434 G HA2 -0.242 3.720 3.960 0.003 0.000 0.220 434 G HA3 -0.242 3.720 3.960 0.003 0.000 0.220 434 G C 0.156 175.058 174.900 0.004 0.000 0.990 434 G CA -0.463 44.638 45.100 0.002 0.000 0.646 434 G HN 0.073 nan 8.290 nan 0.000 0.517 435 R N 0.658 121.161 120.500 0.005 0.000 2.543 435 R HA 0.328 4.670 4.340 0.003 0.000 0.277 435 R C -0.770 175.537 176.300 0.013 0.000 1.074 435 R CA -0.433 55.672 56.100 0.008 0.000 1.076 435 R CB 0.692 30.996 30.300 0.008 0.000 0.993 435 R HN 0.187 nan 8.270 nan 0.000 0.459 436 D N 3.230 123.639 120.400 0.015 0.000 2.365 436 D HA 0.059 4.701 4.640 0.003 0.000 0.237 436 D C 1.044 177.359 176.300 0.024 0.000 1.190 436 D CA -0.149 53.862 54.000 0.017 0.000 0.867 436 D CB 0.826 41.636 40.800 0.015 0.000 1.050 436 D HN 0.417 nan 8.370 nan 0.000 0.491 437 L N 3.115 124.355 121.223 0.028 0.000 2.201 437 L HA -0.097 4.244 4.340 0.003 0.000 0.212 437 L C 2.332 179.229 176.870 0.045 0.000 1.105 437 L CA 0.885 55.748 54.840 0.039 0.000 0.775 437 L CB -0.195 41.891 42.059 0.044 0.000 0.913 437 L HN 0.443 nan 8.230 nan 0.000 0.440 438 A N 0.109 122.949 122.820 0.034 0.000 2.015 438 A HA -0.150 4.171 4.320 0.003 0.000 0.219 438 A C 2.368 179.973 177.584 0.035 0.000 1.163 438 A CA 1.410 53.467 52.037 0.033 0.000 0.646 438 A CB -0.232 18.780 19.000 0.020 0.000 0.806 438 A HN 0.388 nan 8.150 nan 0.000 0.448 439 R N -1.486 119.034 120.500 0.032 0.000 2.257 439 R HA 0.144 4.486 4.340 0.003 0.000 0.195 439 R C 1.016 177.339 176.300 0.038 0.000 0.921 439 R CA 0.667 56.786 56.100 0.031 0.000 1.069 439 R CB 0.216 30.530 30.300 0.023 0.000 1.115 439 R HN 0.499 nan 8.270 nan 0.000 0.571 440 E N 0.139 120.363 120.200 0.040 0.000 2.501 440 E HA 0.101 4.453 4.350 0.003 0.000 0.201 440 E C 1.411 178.046 176.600 0.058 0.000 1.016 440 E CA 0.001 56.427 56.400 0.043 0.000 0.920 440 E CB 0.914 30.633 29.700 0.031 0.000 1.023 440 E HN 0.347 nan 8.360 nan 0.000 0.474 441 G N 1.561 110.403 108.800 0.069 0.000 2.491 441 G HA2 -0.309 3.653 3.960 0.003 0.000 0.218 441 G HA3 -0.309 3.653 3.960 0.003 0.000 0.218 441 G C 1.518 176.490 174.900 0.120 0.000 1.180 441 G CA 0.950 46.103 45.100 0.088 0.000 0.774 441 G HN 0.397 nan 8.290 nan 0.000 0.562 442 G N 0.483 109.374 108.800 0.152 0.000 2.442 442 G HA2 -0.179 3.783 3.960 0.003 0.000 0.219 442 G HA3 -0.179 3.783 3.960 0.003 0.000 0.219 442 G C 1.500 176.513 174.900 0.187 0.000 1.141 442 G CA 1.327 46.565 45.100 0.230 0.000 0.763 442 G HN 0.344 nan 8.290 nan 0.000 0.554 443 D N 0.185 120.654 120.400 0.115 0.000 2.117 443 D HA -0.078 4.563 4.640 0.003 0.000 0.198 443 D C 2.816 179.153 176.300 0.061 0.000 0.982 443 D CA 0.706 54.756 54.000 0.083 0.000 0.828 443 D CB -0.361 40.473 40.800 0.057 0.000 0.967 443 D HN 0.201 nan 8.370 nan 0.000 0.464 444 V N 1.668 121.611 119.914 0.048 0.000 2.255 444 V HA -0.227 3.895 4.120 0.003 0.000 0.247 444 V C 2.496 178.590 176.094 -0.000 0.000 1.051 444 V CA 1.053 63.364 62.300 0.019 0.000 1.018 444 V CB -0.264 31.569 31.823 0.016 0.000 0.641 444 V HN 0.178 nan 8.190 nan 0.000 0.445 445 I N -0.170 120.395 120.570 -0.008 0.000 2.226 445 I HA -0.179 3.992 4.170 0.003 0.000 0.245 445 I C 2.653 178.697 176.117 -0.123 0.000 1.100 445 I CA 1.619 62.843 61.300 -0.128 0.000 1.374 445 I CB -1.207 36.632 38.000 -0.268 0.000 1.057 445 I HN 0.318 nan 8.210 nan 0.000 0.413 446 R N 0.311 120.819 120.500 0.013 0.000 2.081 446 R HA -0.098 4.244 4.340 0.003 0.000 0.235 446 R C 2.441 178.772 176.300 0.052 0.000 1.131 446 R CA 1.622 57.766 56.100 0.072 0.000 0.960 446 R CB -0.225 30.173 30.300 0.162 0.000 0.856 446 R HN 0.297 nan 8.270 nan 0.000 0.436 447 S N 0.666 116.393 115.700 0.046 0.000 2.399 447 S HA -0.131 4.340 4.470 0.003 0.000 0.231 447 S C 1.987 176.633 174.600 0.076 0.000 1.022 447 S CA 1.225 59.456 58.200 0.052 0.000 0.983 447 S CB -0.056 63.160 63.200 0.026 0.000 0.803 447 S HN 0.460 nan 8.310 nan 0.000 0.480 448 A N 0.768 123.617 122.820 0.048 0.000 1.898 448 A HA -0.062 4.259 4.320 0.003 0.000 0.214 448 A C 2.365 180.015 177.584 0.110 0.000 1.183 448 A CA 1.221 53.318 52.037 0.101 0.000 0.622 448 A CB -1.173 17.846 19.000 0.031 0.000 0.824 448 A HN 0.639 nan 8.150 nan 0.000 0.444 449 c N -0.234 118.363 118.600 -0.005 0.000 2.411 449 c HA -0.066 4.505 4.570 0.003 0.000 0.279 449 c C 2.549 176.653 174.090 0.024 0.000 1.288 449 c CA 1.153 57.461 56.329 -0.034 0.000 1.764 449 c CB -1.198 41.257 42.510 -0.092 0.000 1.974 449 c HN 0.584 nan 8.230 nan 0.000 0.498 450 K N -0.730 119.712 120.400 0.070 0.000 2.148 450 K HA -0.172 4.149 4.320 0.003 0.000 0.204 450 K C 1.808 178.485 176.600 0.128 0.000 1.050 450 K CA 1.583 57.922 56.287 0.088 0.000 0.942 450 K CB -0.151 32.407 32.500 0.096 0.000 0.724 450 K HN 0.753 nan 8.250 nan 0.000 0.446 451 W N 0.686 121.978 121.300 -0.014 0.000 2.539 451 W HA 0.103 4.764 4.660 0.002 0.000 0.281 451 W C 0.445 176.962 176.519 -0.004 0.000 1.220 451 W CA 0.374 57.714 57.345 -0.008 0.000 1.332 451 W CB 0.340 29.793 29.460 -0.013 0.000 1.095 451 W HN -0.259 nan 8.180 nan 0.000 0.571 452 S N 0.907 116.510 115.700 -0.162 0.000 2.474 452 S HA 0.309 4.780 4.470 0.003 0.000 0.321 452 S C -1.590 172.897 174.600 -0.188 0.000 1.080 452 S CA -1.591 56.389 58.200 -0.367 0.000 1.106 452 S CB 1.346 64.457 63.200 -0.147 0.000 0.984 452 S HN -0.147 nan 8.310 nan 0.000 0.464 453 P HA -0.047 nan 4.420 nan 0.000 0.217 453 P C 0.902 178.121 177.300 -0.135 0.000 1.150 453 P CA 1.011 64.102 63.100 -0.015 0.000 0.832 453 P CB 0.198 31.996 31.700 0.163 0.000 0.787 454 E N -0.560 119.571 120.200 -0.114 0.000 2.058 454 E HA -0.168 4.184 4.350 0.003 0.000 0.194 454 E C 1.873 178.364 176.600 -0.182 0.000 0.997 454 E CA 0.868 57.128 56.400 -0.234 0.000 0.801 454 E CB -1.262 28.371 29.700 -0.112 0.000 0.746 454 E HN 0.083 nan 8.360 nan 0.000 0.450 455 L N 0.507 121.648 121.223 -0.136 0.000 2.046 455 L HA -0.078 4.264 4.340 0.003 0.000 0.208 455 L C 2.054 178.823 176.870 -0.169 0.000 1.077 455 L CA 2.040 56.806 54.840 -0.123 0.000 0.747 455 L CB -0.968 41.039 42.059 -0.088 0.000 0.896 455 L HN 0.127 nan 8.230 nan 0.000 0.432 456 A N -0.435 122.287 122.820 -0.163 0.000 1.883 456 A HA -0.193 4.128 4.320 0.003 0.000 0.217 456 A C 2.478 179.929 177.584 -0.222 0.000 1.186 456 A CA 2.140 54.090 52.037 -0.145 0.000 0.624 456 A CB -1.249 17.699 19.000 -0.087 0.000 0.822 456 A HN 0.579 nan 8.150 nan 0.000 0.444 457 A N -0.247 122.334 122.820 -0.399 0.000 1.883 457 A HA 0.096 4.418 4.320 0.003 0.000 0.217 457 A C 2.532 179.727 177.584 -0.649 0.000 1.186 457 A CA 2.425 54.084 52.037 -0.631 0.000 0.624 457 A CB -1.077 17.158 19.000 -1.275 0.000 0.822 457 A HN 1.124 nan 8.150 nan 0.000 0.444 458 A N -0.890 121.612 122.820 -0.530 0.000 1.873 458 A HA -0.138 4.183 4.320 0.003 0.000 0.215 458 A C 2.317 179.826 177.584 -0.126 0.000 1.186 458 A CA 1.601 53.424 52.037 -0.356 0.000 0.616 458 A CB -1.371 17.685 19.000 0.094 0.000 0.823 458 A HN 0.642 nan 8.150 nan 0.000 0.442 459 c N -0.607 117.932 118.600 -0.102 0.000 2.385 459 c HA -0.151 4.421 4.570 0.003 0.000 0.275 459 c C 2.649 176.915 174.090 0.293 0.000 1.207 459 c CA 1.288 57.668 56.329 0.084 0.000 1.760 459 c CB -1.258 41.196 42.510 -0.092 0.000 2.051 459 c HN 0.656 nan 8.230 nan 0.000 0.467 460 E N 0.472 120.676 120.200 0.006 0.000 2.072 460 E HA -0.148 4.204 4.350 0.003 0.000 0.191 460 E C 2.209 178.716 176.600 -0.155 0.000 0.985 460 E CA 1.251 57.621 56.400 -0.049 0.000 0.801 460 E CB -0.026 29.605 29.700 -0.115 0.000 0.750 460 E HN 0.523 nan 8.360 nan 0.000 0.452 461 V N -0.105 119.586 119.914 -0.371 0.000 2.427 461 V HA -0.182 3.940 4.120 0.003 0.000 0.248 461 V C 1.583 177.375 176.094 -0.503 0.000 1.051 461 V CA 1.210 63.145 62.300 -0.607 0.000 1.048 461 V CB -0.302 30.828 31.823 -1.155 0.000 0.666 461 V HN 0.401 nan 8.190 nan 0.000 0.456 462 W N -0.379 120.860 121.300 -0.102 0.000 3.132 462 W HA 0.321 4.983 4.660 0.003 0.000 0.364 462 W C 1.919 178.306 176.519 -0.220 0.000 1.129 462 W CA -0.840 56.348 57.345 -0.261 0.000 1.815 462 W CB -0.306 28.785 29.460 -0.615 0.000 1.099 462 W HN 0.260 nan 8.180 nan 0.000 0.605 463 K N 1.238 121.669 120.400 0.052 0.000 2.107 463 K HA -0.220 4.102 4.320 0.003 0.000 0.211 463 K C 1.197 177.585 176.600 -0.354 0.000 1.049 463 K CA 1.733 57.851 56.287 -0.282 0.000 0.927 463 K CB 0.243 32.643 32.500 -0.166 0.000 0.714 463 K HN -0.063 nan 8.250 nan 0.000 0.452 464 E N 0.211 120.303 120.200 -0.181 0.000 2.474 464 E HA 0.032 4.384 4.350 0.003 0.000 0.195 464 E C -0.103 176.428 176.600 -0.116 0.000 1.039 464 E CA 0.099 56.404 56.400 -0.158 0.000 0.881 464 E CB 0.440 30.069 29.700 -0.119 0.000 0.970 464 E HN 0.235 nan 8.360 nan 0.000 0.486 465 I N 2.164 122.696 120.570 -0.064 0.000 2.301 465 I HA 0.202 4.373 4.170 0.003 0.000 0.292 465 I C 0.353 176.473 176.117 0.005 0.000 1.046 465 I CA -0.047 61.228 61.300 -0.042 0.000 1.282 465 I CB 0.090 38.118 38.000 0.047 0.000 1.409 465 I HN -0.280 nan 8.210 nan 0.000 0.484 466 K N 5.521 125.799 120.400 -0.203 0.000 2.443 466 K HA 0.637 4.959 4.320 0.003 0.000 0.251 466 K C -1.371 174.996 176.600 -0.388 0.000 0.972 466 K CA -0.619 55.598 56.287 -0.117 0.000 0.833 466 K CB 2.521 34.996 32.500 -0.041 0.000 1.317 466 K HN 0.149 nan 8.250 nan 0.000 0.441 467 F N 1.500 121.558 119.950 0.179 0.000 2.434 467 F HA 0.296 4.825 4.527 0.003 0.000 0.367 467 F C -0.448 175.438 175.800 0.143 0.000 1.093 467 F CA -0.542 57.583 58.000 0.208 0.000 1.085 467 F CB 1.454 40.605 39.000 0.251 0.000 1.322 467 F HN 0.304 nan 8.300 nan 0.000 0.452 468 E N 3.643 123.850 120.200 0.011 0.000 2.235 468 E HA 0.550 4.902 4.350 0.003 0.000 0.252 468 E C -1.290 175.113 176.600 -0.327 0.000 0.886 468 E CA -0.440 55.925 56.400 -0.059 0.000 0.767 468 E CB 1.720 31.372 29.700 -0.079 0.000 1.205 468 E HN 0.320 nan 8.360 nan 0.000 0.421 469 F N 0.444 120.445 119.950 0.085 0.000 2.629 469 F HA 0.209 4.738 4.527 0.003 0.000 0.316 469 F C 0.052 175.884 175.800 0.054 0.000 1.081 469 F CA -1.171 56.870 58.000 0.068 0.000 0.954 469 F CB 1.471 40.518 39.000 0.078 0.000 1.337 469 F HN 0.232 nan 8.300 nan 0.000 0.474 470 D N 1.046 121.598 120.400 0.253 0.000 2.450 470 D HA 0.122 4.764 4.640 0.003 0.000 0.247 470 D C -0.423 175.962 176.300 0.142 0.000 1.162 470 D CA 0.472 54.565 54.000 0.154 0.000 0.879 470 D CB 0.742 41.615 40.800 0.121 0.000 1.163 470 D HN 0.399 nan 8.370 nan 0.000 0.472 471 T N 5.813 120.433 114.554 0.110 0.000 2.814 471 T HA 0.094 4.446 4.350 0.003 0.000 0.297 471 T C 1.489 176.236 174.700 0.078 0.000 0.956 471 T CA -0.721 61.436 62.100 0.095 0.000 1.123 471 T CB 0.771 69.693 68.868 0.089 0.000 0.902 471 T HN 0.294 nan 8.240 nan 0.000 0.528 472 I N 1.747 122.358 120.570 0.067 0.000 2.296 472 I HA 0.022 4.194 4.170 0.003 0.000 0.242 472 I C 1.439 177.600 176.117 0.074 0.000 1.087 472 I CA 0.903 62.238 61.300 0.058 0.000 1.393 472 I CB -0.684 37.338 38.000 0.035 0.000 1.093 472 I HN 0.579 nan 8.210 nan 0.000 0.421 473 D N 2.682 123.133 120.400 0.085 0.000 2.608 473 D HA 0.065 4.707 4.640 0.003 0.000 0.224 473 D C 0.051 176.440 176.300 0.147 0.000 1.123 473 D CA 0.131 54.205 54.000 0.124 0.000 1.030 473 D CB -0.259 40.615 40.800 0.124 0.000 1.093 473 D HN 0.051 nan 8.370 nan 0.000 0.497 474 K N 1.600 122.071 120.400 0.119 0.000 2.118 474 K HA 0.333 4.654 4.320 0.003 0.000 0.264 474 K C 0.605 177.272 176.600 0.111 0.000 1.000 474 K CA -0.795 55.554 56.287 0.103 0.000 0.929 474 K CB 1.365 33.909 32.500 0.074 0.000 1.021 474 K HN 0.275 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.277 121.223 0.090 0.000 2.949 475 L HA 0.000 4.342 4.340 0.003 0.000 0.249 475 L CA 0.000 54.883 54.840 0.071 0.000 0.813 475 L CB 0.000 42.077 42.059 0.030 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502