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 3kcq_1_D DATA FIRST_RESID 3 DATA SEQUENCE KELRVGVLIS GRGSNLEALA KAFSXXXSSV VISCVISNNA EARGLLIAQS DATA SEQUENCE YGIPTFVVKR KPLDIEHIST VLREHDVDLV CLAGFMSILP EKFVTDWHHK DATA SEQUENCE IINIHPSLLP SFKGLNAQEQ AYKAGVKIAG CTLHYVYQEL DAGPIIMQAA DATA SEQUENCE VPVLREDTAE SLASRILAAE HVCYPKGVKL IAQDKIKLCD DGTVQCTGED DATA SEQUENCE ELFLFQE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.586 176.600 -0.024 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 4 E N -0.190 119.988 120.200 -0.037 0.000 2.175 4 E HA 0.107 4.456 4.350 -0.001 0.000 0.195 4 E C 0.258 176.833 176.600 -0.042 0.000 0.934 4 E CA 0.037 56.419 56.400 -0.031 0.000 0.870 4 E CB 0.401 30.085 29.700 -0.025 0.000 0.838 4 E HN 0.447 nan 8.360 nan 0.000 0.474 5 L N 2.823 124.002 121.223 -0.072 0.000 2.369 5 L HA 0.118 4.458 4.340 -0.001 0.000 0.279 5 L C -0.314 176.500 176.870 -0.095 0.000 1.108 5 L CA 0.188 54.978 54.840 -0.082 0.000 0.852 5 L CB 0.285 42.272 42.059 -0.119 0.000 1.169 5 L HN -0.136 nan 8.230 nan 0.000 0.452 6 R N 3.947 124.417 120.500 -0.050 0.000 2.265 6 R HA 0.606 4.946 4.340 -0.001 0.000 0.319 6 R C -1.135 175.138 176.300 -0.045 0.000 1.006 6 R CA -0.686 55.390 56.100 -0.039 0.000 0.880 6 R CB 1.645 31.948 30.300 0.004 0.000 1.077 6 R HN 0.400 nan 8.270 nan 0.000 0.454 7 V N 1.681 121.552 119.914 -0.071 0.000 2.680 7 V HA 0.602 4.721 4.120 -0.001 0.000 0.309 7 V C 0.156 176.196 176.094 -0.091 0.000 1.052 7 V CA -0.725 61.523 62.300 -0.086 0.000 0.908 7 V CB 2.229 33.982 31.823 -0.116 0.000 1.001 7 V HN 0.945 nan 8.190 nan 0.000 0.431 8 G N 2.909 111.635 108.800 -0.123 0.000 2.478 8 G HA2 0.597 4.557 3.960 -0.001 0.000 0.317 8 G HA3 0.597 4.557 3.960 -0.001 0.000 0.317 8 G C -1.165 173.635 174.900 -0.168 0.000 1.259 8 G CA -0.388 44.618 45.100 -0.156 0.000 0.933 8 G HN 0.538 nan 8.290 nan 0.000 0.478 9 V N 3.476 123.299 119.914 -0.152 0.000 2.370 9 V HA 0.360 4.480 4.120 -0.001 0.000 0.279 9 V C -0.368 175.631 176.094 -0.159 0.000 1.029 9 V CA -0.793 61.417 62.300 -0.151 0.000 0.870 9 V CB 1.198 32.935 31.823 -0.143 0.000 0.984 9 V HN 0.510 nan 8.190 nan 0.000 0.451 10 L N 6.805 127.906 121.223 -0.202 0.000 2.289 10 L HA 0.684 5.023 4.340 -0.001 0.000 0.285 10 L C -0.148 176.709 176.870 -0.021 0.000 1.049 10 L CA 0.130 54.809 54.840 -0.268 0.000 0.804 10 L CB 1.235 42.833 42.059 -0.767 0.000 1.195 10 L HN 0.700 nan 8.230 nan 0.000 0.428 11 I N -1.688 118.968 120.570 0.144 0.000 3.095 11 I HA 0.677 4.847 4.170 -0.001 0.000 0.310 11 I C -0.115 176.152 176.117 0.250 0.000 1.196 11 I CA -0.416 61.000 61.300 0.195 0.000 0.985 11 I CB 2.420 40.465 38.000 0.074 0.000 1.250 11 I HN 0.305 nan 8.210 nan 0.000 0.446 12 S N 1.055 116.836 115.700 0.134 0.000 2.684 12 S HA 0.486 4.956 4.470 -0.001 0.000 0.268 12 S C 0.392 175.004 174.600 0.020 0.000 1.075 12 S CA 0.176 58.404 58.200 0.046 0.000 1.184 12 S CB 1.105 64.272 63.200 -0.055 0.000 1.129 12 S HN 1.016 nan 8.310 nan 0.000 0.630 13 G N 1.082 109.899 108.800 0.029 0.000 3.356 13 G HA2 0.346 4.305 3.960 -0.001 0.000 0.178 13 G HA3 0.346 4.305 3.960 -0.001 0.000 0.178 13 G C 0.247 175.158 174.900 0.019 0.000 1.130 13 G CA -0.389 44.720 45.100 0.016 0.000 0.800 13 G HN 0.106 nan 8.290 nan 0.000 0.669 14 R N -0.124 120.387 120.500 0.018 0.000 2.148 14 R HA 0.166 4.506 4.340 -0.001 0.000 0.223 14 R C 1.509 177.819 176.300 0.017 0.000 1.088 14 R CA 0.883 56.992 56.100 0.016 0.000 0.985 14 R CB -0.104 30.206 30.300 0.018 0.000 0.880 14 R HN 0.950 nan 8.270 nan 0.000 0.451 15 G N 0.889 109.701 108.800 0.020 0.000 2.212 15 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.255 15 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.255 15 G C 0.787 175.682 174.900 -0.008 0.000 1.062 15 G CA 0.533 45.636 45.100 0.005 0.000 0.815 15 G HN 0.457 nan 8.290 nan 0.000 0.497 16 S N -0.533 115.183 115.700 0.028 0.000 2.371 16 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 16 S C 1.995 176.568 174.600 -0.044 0.000 1.029 16 S CA 1.348 59.564 58.200 0.027 0.000 0.978 16 S CB -0.178 63.126 63.200 0.172 0.000 0.833 16 S HN 0.407 nan 8.310 nan 0.000 0.466 17 N N 1.765 120.507 118.700 0.070 0.000 2.166 17 N HA -0.045 4.695 4.740 -0.001 0.000 0.186 17 N C 1.731 177.147 175.510 -0.157 0.000 1.019 17 N CA 1.339 54.409 53.050 0.033 0.000 0.856 17 N CB -0.708 37.863 38.487 0.140 0.000 0.993 17 N HN 0.418 nan 8.380 nan 0.000 0.426 18 L N 2.057 123.192 121.223 -0.145 0.000 2.012 18 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 18 L C 2.240 178.972 176.870 -0.231 0.000 1.073 18 L CA 1.872 56.598 54.840 -0.189 0.000 0.748 18 L CB -0.876 41.111 42.059 -0.119 0.000 0.891 18 L HN 0.207 nan 8.230 nan 0.000 0.431 19 E N -0.559 119.526 120.200 -0.192 0.000 2.085 19 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 19 E C 2.041 178.463 176.600 -0.297 0.000 0.994 19 E CA 1.323 57.601 56.400 -0.204 0.000 0.801 19 E CB -0.243 29.386 29.700 -0.118 0.000 0.743 19 E HN 0.628 nan 8.360 nan 0.000 0.453 20 A N 0.764 123.373 122.820 -0.352 0.000 1.930 20 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 20 A C 2.172 179.529 177.584 -0.379 0.000 1.175 20 A CA 1.066 52.880 52.037 -0.371 0.000 0.627 20 A CB -0.540 18.221 19.000 -0.398 0.000 0.815 20 A HN 0.309 nan 8.150 nan 0.000 0.443 21 L N -0.717 120.278 121.223 -0.380 0.000 1.976 21 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 21 L C 3.143 179.720 176.870 -0.489 0.000 1.071 21 L CA 1.198 55.771 54.840 -0.445 0.000 0.746 21 L CB -0.686 41.217 42.059 -0.260 0.000 0.890 21 L HN 0.405 nan 8.230 nan 0.000 0.432 22 A N -0.012 122.542 122.820 -0.443 0.000 1.892 22 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 22 A C 2.401 179.623 177.584 -0.603 0.000 1.188 22 A CA 2.247 53.908 52.037 -0.627 0.000 0.631 22 A CB -0.558 17.734 19.000 -1.179 0.000 0.822 22 A HN 0.346 nan 8.150 nan 0.000 0.447 23 K N -0.544 119.564 120.400 -0.486 0.000 2.057 23 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 23 K C 2.200 178.657 176.600 -0.238 0.000 1.049 23 K CA 1.155 57.323 56.287 -0.198 0.000 0.931 23 K CB -0.339 32.095 32.500 -0.111 0.000 0.714 23 K HN 0.385 nan 8.250 nan 0.000 0.440 24 A N 0.553 123.105 122.820 -0.447 0.000 1.940 24 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 24 A C 1.151 178.443 177.584 -0.486 0.000 1.176 24 A CA 1.196 52.873 52.037 -0.599 0.000 0.631 24 A CB -0.464 17.903 19.000 -1.055 0.000 0.814 24 A HN 0.370 nan 8.150 nan 0.000 0.446 25 F N 0.611 120.506 119.950 -0.093 0.000 2.975 25 F HA 0.318 4.844 4.527 -0.001 0.000 0.311 25 F C 0.672 176.444 175.800 -0.046 0.000 1.239 25 F CA -0.220 57.739 58.000 -0.069 0.000 1.282 25 F CB 0.302 39.249 39.000 -0.088 0.000 1.071 25 F HN 0.189 nan 8.300 nan 0.000 0.516 31 S N 1.873 117.563 115.700 -0.017 0.000 2.568 31 S HA 0.465 4.935 4.470 -0.001 0.000 0.232 31 S C -0.031 174.487 174.600 -0.137 0.000 0.975 31 S CA -0.260 57.906 58.200 -0.056 0.000 0.949 31 S CB 0.167 63.342 63.200 -0.042 0.000 0.829 31 S HN 0.636 nan 8.310 nan 0.000 0.479 32 V N 1.211 120.988 119.914 -0.229 0.000 2.604 32 V HA 0.618 4.737 4.120 -0.001 0.000 0.305 32 V C -0.612 175.329 176.094 -0.255 0.000 1.043 32 V CA -0.727 61.327 62.300 -0.409 0.000 0.888 32 V CB 1.808 32.973 31.823 -1.097 0.000 0.995 32 V HN 0.215 nan 8.190 nan 0.000 0.429 33 V N 5.609 125.415 119.914 -0.181 0.000 2.531 33 V HA 0.501 4.620 4.120 -0.001 0.000 0.301 33 V C -0.331 175.718 176.094 -0.074 0.000 1.034 33 V CA -0.449 61.805 62.300 -0.077 0.000 0.865 33 V CB 2.069 33.873 31.823 -0.032 0.000 0.995 33 V HN 0.736 nan 8.190 nan 0.000 0.424 34 I N 5.065 125.613 120.570 -0.036 0.000 2.322 34 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 34 I C 1.428 177.535 176.117 -0.017 0.000 1.060 34 I CA 0.225 61.502 61.300 -0.039 0.000 1.309 34 I CB 1.539 39.515 38.000 -0.041 0.000 1.415 34 I HN 0.781 nan 8.210 nan 0.000 0.492 35 S N 4.906 120.597 115.700 -0.015 0.000 2.501 35 S HA 0.078 4.547 4.470 -0.001 0.000 0.220 35 S C 0.517 175.104 174.600 -0.022 0.000 0.997 35 S CA -0.063 58.155 58.200 0.031 0.000 0.919 35 S CB -0.129 63.119 63.200 0.080 0.000 0.778 35 S HN 0.808 nan 8.310 nan 0.000 0.523 36 C N -1.201 118.047 119.300 -0.087 0.000 3.289 36 C HA 0.782 5.241 4.460 -0.001 0.000 0.354 36 C C -1.240 173.695 174.990 -0.091 0.000 1.201 36 C CA -0.980 57.952 59.018 -0.144 0.000 1.199 36 C CB 0.929 28.431 27.740 -0.396 0.000 1.511 36 C HN 0.133 nan 8.230 nan 0.000 0.506 37 V N 2.263 122.161 119.914 -0.027 0.000 2.531 37 V HA 0.634 4.754 4.120 -0.001 0.000 0.301 37 V C -0.400 175.704 176.094 0.017 0.000 1.034 37 V CA -0.243 62.037 62.300 -0.033 0.000 0.865 37 V CB 1.732 33.535 31.823 -0.032 0.000 0.995 37 V HN 0.823 nan 8.190 nan 0.000 0.424 38 I N 3.475 124.020 120.570 -0.042 0.000 2.433 38 I HA 0.581 4.751 4.170 -0.001 0.000 0.292 38 I C -0.050 176.073 176.117 0.009 0.000 1.001 38 I CA -0.115 61.168 61.300 -0.029 0.000 1.119 38 I CB 2.135 40.049 38.000 -0.144 0.000 1.289 38 I HN 0.596 nan 8.210 nan 0.000 0.438 39 S N 3.440 119.178 115.700 0.064 0.000 2.536 39 S HA 0.347 4.817 4.470 -0.001 0.000 0.298 39 S C 0.304 174.989 174.600 0.142 0.000 1.083 39 S CA -0.774 57.499 58.200 0.123 0.000 0.995 39 S CB 1.072 64.317 63.200 0.076 0.000 1.058 39 S HN 0.732 nan 8.310 nan 0.000 0.488 40 N N 2.713 121.523 118.700 0.183 0.000 2.268 40 N HA 0.095 4.835 4.740 -0.001 0.000 0.204 40 N C -0.440 175.089 175.510 0.032 0.000 1.124 40 N CA -0.114 52.998 53.050 0.103 0.000 0.838 40 N CB -0.335 38.172 38.487 0.032 0.000 0.994 40 N HN 0.466 nan 8.380 nan 0.000 0.489 41 N N -0.274 118.449 118.700 0.037 0.000 2.397 41 N HA 0.433 5.172 4.740 -0.001 0.000 0.291 41 N C -0.138 175.385 175.510 0.021 0.000 1.065 41 N CA -0.440 52.619 53.050 0.015 0.000 0.884 41 N CB 1.951 40.437 38.487 -0.002 0.000 1.551 41 N HN -0.004 nan 8.380 nan 0.000 0.487 42 A N 2.665 125.495 122.820 0.017 0.000 2.119 42 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 42 A C 1.173 178.761 177.584 0.007 0.000 1.153 42 A CA 1.149 53.195 52.037 0.015 0.000 0.692 42 A CB -0.192 18.817 19.000 0.015 0.000 0.799 42 A HN 0.732 nan 8.150 nan 0.000 0.458 43 E N -0.578 119.624 120.200 0.005 0.000 2.624 43 E HA 0.477 4.826 4.350 -0.001 0.000 0.210 43 E C 0.208 176.809 176.600 0.002 0.000 0.997 43 E CA 0.171 56.571 56.400 0.001 0.000 0.999 43 E CB 0.198 29.897 29.700 -0.001 0.000 1.040 43 E HN 0.409 nan 8.360 nan 0.000 0.469 44 A N 1.398 124.222 122.820 0.006 0.000 2.491 44 A HA 0.078 4.397 4.320 -0.001 0.000 0.261 44 A C 1.383 178.971 177.584 0.007 0.000 1.101 44 A CA -0.183 51.859 52.037 0.009 0.000 0.772 44 A CB 0.401 19.413 19.000 0.019 0.000 1.043 44 A HN 0.281 nan 8.150 nan 0.000 0.501 45 R N 2.974 123.477 120.500 0.005 0.000 2.115 45 R HA -0.119 4.221 4.340 -0.001 0.000 0.230 45 R C 1.831 178.135 176.300 0.006 0.000 1.111 45 R CA 1.747 57.849 56.100 0.004 0.000 0.976 45 R CB -0.739 29.563 30.300 0.003 0.000 0.870 45 R HN 0.848 nan 8.270 nan 0.000 0.445 46 G N 1.450 110.255 108.800 0.009 0.000 2.499 46 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.221 46 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.221 46 G C 1.604 176.507 174.900 0.006 0.000 1.109 46 G CA 0.510 45.615 45.100 0.008 0.000 0.749 46 G HN 0.291 nan 8.290 nan 0.000 0.568 47 L N -0.372 120.853 121.223 0.004 0.000 2.042 47 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 47 L C 2.873 179.740 176.870 -0.005 0.000 1.076 47 L CA 0.749 55.586 54.840 -0.005 0.000 0.749 47 L CB -0.319 41.734 42.059 -0.010 0.000 0.893 47 L HN 0.222 nan 8.230 nan 0.000 0.432 48 L N -0.893 120.330 121.223 -0.001 0.000 2.093 48 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 48 L C 2.540 179.421 176.870 0.018 0.000 1.085 48 L CA 0.670 55.510 54.840 -0.000 0.000 0.755 48 L CB -0.428 41.629 42.059 -0.004 0.000 0.904 48 L HN 0.218 nan 8.230 nan 0.000 0.435 49 I N 0.615 121.206 120.570 0.035 0.000 2.127 49 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 49 I C 2.918 179.121 176.117 0.144 0.000 1.075 49 I CA 1.749 63.101 61.300 0.086 0.000 1.334 49 I CB -1.479 36.560 38.000 0.065 0.000 1.040 49 I HN 0.198 nan 8.210 nan 0.000 0.405 50 A N 0.382 123.246 122.820 0.073 0.000 1.917 50 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 50 A C 2.257 179.891 177.584 0.084 0.000 1.182 50 A CA 1.964 54.041 52.037 0.065 0.000 0.633 50 A CB -0.791 18.213 19.000 0.007 0.000 0.819 50 A HN 0.575 nan 8.150 nan 0.000 0.448 51 Q N -0.079 119.744 119.800 0.038 0.000 2.172 51 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 51 Q C 2.367 178.374 176.000 0.012 0.000 0.964 51 Q CA 1.573 57.383 55.803 0.012 0.000 0.855 51 Q CB -0.245 28.482 28.738 -0.018 0.000 0.918 51 Q HN 0.874 nan 8.270 nan 0.000 0.444 52 S N -0.361 115.343 115.700 0.006 0.000 2.419 52 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 52 S C 1.310 175.815 174.600 -0.158 0.000 1.016 52 S CA 0.893 59.041 58.200 -0.086 0.000 0.974 52 S CB -0.338 62.782 63.200 -0.132 0.000 0.786 52 S HN 0.407 nan 8.310 nan 0.000 0.492 53 Y N 1.837 122.122 120.300 -0.026 0.000 2.461 53 Y HA 0.407 4.956 4.550 -0.001 0.000 0.277 53 Y C 1.851 177.744 175.900 -0.012 0.000 1.182 53 Y CA -0.166 57.922 58.100 -0.019 0.000 1.276 53 Y CB -0.079 38.369 38.460 -0.020 0.000 1.087 53 Y HN 0.417 nan 8.280 nan 0.000 0.519 54 G N 1.059 109.911 108.800 0.087 0.000 2.153 54 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.252 54 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.252 54 G C 0.044 174.979 174.900 0.058 0.000 0.994 54 G CA 0.099 45.231 45.100 0.053 0.000 0.698 54 G HN 0.342 nan 8.290 nan 0.000 0.521 55 I N 2.378 122.987 120.570 0.065 0.000 2.371 55 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 55 I C -1.516 174.601 176.117 0.001 0.000 1.028 55 I CA -2.315 59.008 61.300 0.038 0.000 1.345 55 I CB 1.171 39.187 38.000 0.026 0.000 1.407 55 I HN -0.092 nan 8.210 nan 0.000 0.501 56 P HA 0.112 nan 4.420 nan 0.000 0.271 56 P C -0.577 176.648 177.300 -0.124 0.000 1.216 56 P CA -0.177 62.881 63.100 -0.070 0.000 0.771 56 P CB 0.644 32.378 31.700 0.057 0.000 0.864 57 T N -0.146 114.205 114.554 -0.337 0.000 2.908 57 T HA 0.783 5.132 4.350 -0.001 0.000 0.290 57 T C -0.880 173.456 174.700 -0.607 0.000 1.034 57 T CA -0.618 61.328 62.100 -0.256 0.000 1.010 57 T CB 0.882 69.668 68.868 -0.136 0.000 1.068 57 T HN 0.142 nan 8.240 nan 0.000 0.481 58 F N 0.207 120.111 119.950 -0.076 0.000 2.591 58 F HA 0.628 5.154 4.527 -0.001 0.000 0.309 58 F C -0.675 175.086 175.800 -0.066 0.000 1.098 58 F CA -1.129 56.828 58.000 -0.072 0.000 0.937 58 F CB 2.502 41.416 39.000 -0.143 0.000 1.250 58 F HN 0.462 nan 8.300 nan 0.000 0.447 59 V N 3.494 123.487 119.914 0.133 0.000 2.555 59 V HA 0.723 4.843 4.120 -0.001 0.000 0.302 59 V C -0.649 175.527 176.094 0.137 0.000 1.038 59 V CA -0.786 61.574 62.300 0.100 0.000 0.887 59 V CB 1.941 33.808 31.823 0.074 0.000 0.991 59 V HN 0.560 nan 8.190 nan 0.000 0.434 60 V N 3.331 123.310 119.914 0.108 0.000 2.823 60 V HA 0.450 4.570 4.120 -0.001 0.000 0.312 60 V C 0.050 176.223 176.094 0.131 0.000 1.072 60 V CA -1.171 61.227 62.300 0.162 0.000 0.937 60 V CB 2.158 34.018 31.823 0.061 0.000 1.013 60 V HN 0.899 nan 8.190 nan 0.000 0.430 61 K N 2.157 122.640 120.400 0.139 0.000 2.436 61 K HA 0.158 4.477 4.320 -0.001 0.000 0.275 61 K C 0.888 177.522 176.600 0.056 0.000 0.999 61 K CA 0.111 56.446 56.287 0.081 0.000 0.980 61 K CB 0.716 33.257 32.500 0.068 0.000 0.919 61 K HN 0.679 nan 8.250 nan 0.000 0.484 62 R N 2.291 122.807 120.500 0.028 0.000 2.087 62 R HA 0.054 4.394 4.340 -0.001 0.000 0.213 62 R C -0.215 176.080 176.300 -0.009 0.000 1.137 62 R CA 1.208 57.307 56.100 -0.002 0.000 1.022 62 R CB 0.253 30.540 30.300 -0.022 0.000 0.920 62 R HN 0.452 nan 8.270 nan 0.000 0.451 63 K N 2.618 123.016 120.400 -0.003 0.000 2.621 63 K HA 0.376 4.696 4.320 -0.001 0.000 0.233 63 K C -2.566 174.038 176.600 0.006 0.000 0.972 63 K CA -1.522 54.763 56.287 -0.003 0.000 0.988 63 K CB 0.824 33.318 32.500 -0.010 0.000 1.187 63 K HN 0.326 nan 8.250 nan 0.000 0.471 64 P HA 0.378 nan 4.420 nan 0.000 0.278 64 P C -0.458 176.853 177.300 0.018 0.000 1.238 64 P CA -0.770 62.338 63.100 0.014 0.000 0.794 64 P CB 1.025 32.736 31.700 0.019 0.000 0.955 65 L N 2.324 123.555 121.223 0.014 0.000 2.477 65 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 65 L C 0.377 177.263 176.870 0.027 0.000 1.157 65 L CA 0.334 55.184 54.840 0.018 0.000 0.889 65 L CB -0.383 41.680 42.059 0.007 0.000 1.158 65 L HN 0.319 nan 8.230 nan 0.000 0.473 66 D N 5.228 125.657 120.400 0.049 0.000 2.508 66 D HA 0.018 4.657 4.640 -0.001 0.000 0.224 66 D C 1.330 177.665 176.300 0.059 0.000 1.171 66 D CA -0.069 53.974 54.000 0.072 0.000 1.006 66 D CB 0.133 41.004 40.800 0.118 0.000 1.073 66 D HN 0.598 nan 8.370 nan 0.000 0.513 67 I N -0.443 120.139 120.570 0.020 0.000 2.614 67 I HA -0.068 4.102 4.170 -0.001 0.000 0.258 67 I C 1.445 177.628 176.117 0.110 0.000 1.189 67 I CA 0.614 61.895 61.300 -0.032 0.000 1.462 67 I CB 0.086 38.066 38.000 -0.034 0.000 1.092 67 I HN -0.028 nan 8.210 nan 0.000 0.442 68 E N 0.762 121.045 120.200 0.138 0.000 2.112 68 E HA -0.205 4.144 4.350 -0.001 0.000 0.190 68 E C 2.010 178.726 176.600 0.194 0.000 0.979 68 E CA 1.280 57.781 56.400 0.168 0.000 0.814 68 E CB -0.682 29.091 29.700 0.122 0.000 0.762 68 E HN 0.730 nan 8.360 nan 0.000 0.460 69 H N 0.636 119.738 119.070 0.053 0.000 2.289 69 H HA -0.098 4.457 4.556 -0.001 0.000 0.296 69 H C 2.293 177.630 175.328 0.015 0.000 1.091 69 H CA 1.418 57.485 56.048 0.033 0.000 1.274 69 H CB 0.040 29.820 29.762 0.031 0.000 1.364 69 H HN 0.046 nan 8.280 nan 0.000 0.490 70 I N 0.061 120.644 120.570 0.022 0.000 2.127 70 I HA -0.308 3.861 4.170 -0.001 0.000 0.241 70 I C 2.735 178.889 176.117 0.062 0.000 1.075 70 I CA 1.319 62.565 61.300 -0.091 0.000 1.334 70 I CB -0.390 37.497 38.000 -0.189 0.000 1.040 70 I HN 0.242 nan 8.210 nan 0.000 0.405 71 S N 0.154 116.015 115.700 0.268 0.000 2.374 71 S HA -0.202 4.267 4.470 -0.001 0.000 0.227 71 S C 2.013 176.792 174.600 0.298 0.000 1.037 71 S CA 2.061 60.532 58.200 0.453 0.000 1.024 71 S CB -0.398 63.103 63.200 0.503 0.000 0.861 71 S HN 0.494 nan 8.310 nan 0.000 0.456 72 T N 2.015 116.681 114.554 0.187 0.000 2.614 72 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 72 T C 1.955 176.689 174.700 0.057 0.000 1.055 72 T CA 1.490 63.666 62.100 0.128 0.000 1.162 72 T CB -0.673 68.279 68.868 0.140 0.000 0.863 72 T HN 0.185 nan 8.240 nan 0.000 0.414 73 V N 1.681 121.558 119.914 -0.061 0.000 2.278 73 V HA -0.218 3.902 4.120 -0.001 0.000 0.251 73 V C 2.528 178.601 176.094 -0.034 0.000 1.062 73 V CA 1.737 63.897 62.300 -0.232 0.000 1.038 73 V CB -0.802 30.636 31.823 -0.642 0.000 0.646 73 V HN 0.413 nan 8.190 nan 0.000 0.447 74 L N -0.991 120.218 121.223 -0.023 0.000 1.994 74 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 74 L C 2.854 179.845 176.870 0.203 0.000 1.071 74 L CA 1.486 56.338 54.840 0.019 0.000 0.745 74 L CB -0.669 41.284 42.059 -0.177 0.000 0.892 74 L HN 0.191 nan 8.230 nan 0.000 0.431 75 R N 0.414 121.085 120.500 0.284 0.000 2.091 75 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 75 R C 2.053 178.411 176.300 0.096 0.000 1.136 75 R CA 1.317 57.543 56.100 0.211 0.000 0.959 75 R CB -0.616 29.774 30.300 0.149 0.000 0.856 75 R HN 0.521 nan 8.270 nan 0.000 0.437 76 E N -0.500 119.732 120.200 0.053 0.000 2.204 76 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 76 E C 0.608 177.076 176.600 -0.221 0.000 0.989 76 E CA 0.923 57.277 56.400 -0.077 0.000 0.824 76 E CB -0.068 29.566 29.700 -0.109 0.000 0.756 76 E HN 0.540 nan 8.360 nan 0.000 0.477 77 H N -0.107 118.957 119.070 -0.009 0.000 2.507 77 H HA 0.131 4.687 4.556 -0.001 0.000 0.294 77 H C -0.802 174.540 175.328 0.022 0.000 1.064 77 H CA -0.159 55.892 56.048 0.005 0.000 1.138 77 H CB 0.144 29.900 29.762 -0.011 0.000 1.515 77 H HN 0.043 nan 8.280 nan 0.000 0.547 78 D N -0.042 120.416 120.400 0.096 0.000 2.686 78 D HA -0.162 4.478 4.640 -0.001 0.000 0.235 78 D C -0.680 175.683 176.300 0.106 0.000 1.160 78 D CA 0.302 54.355 54.000 0.088 0.000 0.645 78 D CB -0.767 40.063 40.800 0.049 0.000 1.039 78 D HN 0.170 nan 8.370 nan 0.000 0.423 79 V N 0.706 120.704 119.914 0.140 0.000 2.572 79 V HA 0.003 4.122 4.120 -0.001 0.000 0.291 79 V C 1.366 177.560 176.094 0.168 0.000 1.039 79 V CA 0.311 62.673 62.300 0.104 0.000 1.055 79 V CB 1.375 33.206 31.823 0.014 0.000 0.969 79 V HN 0.216 nan 8.190 nan 0.000 0.482 80 D N 2.671 123.132 120.400 0.102 0.000 2.324 80 D HA 0.158 4.797 4.640 -0.001 0.000 0.212 80 D C 0.095 176.470 176.300 0.125 0.000 0.984 80 D CA 0.607 54.677 54.000 0.116 0.000 0.885 80 D CB 0.941 41.774 40.800 0.055 0.000 0.996 80 D HN 0.316 nan 8.370 nan 0.000 0.505 81 L N 0.984 122.241 121.223 0.056 0.000 2.470 81 L HA 0.308 4.648 4.340 -0.001 0.000 0.268 81 L C -1.377 175.460 176.870 -0.055 0.000 0.964 81 L CA -0.692 54.167 54.840 0.031 0.000 0.839 81 L CB 2.403 44.469 42.059 0.011 0.000 1.276 81 L HN -0.364 nan 8.230 nan 0.000 0.403 82 V N 4.236 124.094 119.914 -0.094 0.000 2.364 82 V HA 0.344 4.464 4.120 -0.001 0.000 0.272 82 V C -0.416 175.619 176.094 -0.098 0.000 1.036 82 V CA -0.355 61.831 62.300 -0.188 0.000 0.880 82 V CB 1.065 32.688 31.823 -0.334 0.000 0.991 82 V HN 0.852 nan 8.190 nan 0.000 0.460 83 C N 6.845 126.092 119.300 -0.088 0.000 2.281 83 C HA 0.537 4.997 4.460 -0.001 0.000 0.323 83 C C 0.260 175.247 174.990 -0.006 0.000 1.270 83 C CA -1.022 58.001 59.018 0.008 0.000 1.559 83 C CB -0.038 27.695 27.740 -0.011 0.000 2.239 83 C HN 0.710 nan 8.230 nan 0.000 0.488 84 L N 3.362 124.619 121.223 0.058 0.000 2.331 84 L HA 0.547 4.887 4.340 -0.001 0.000 0.278 84 L C 0.585 177.574 176.870 0.198 0.000 1.106 84 L CA 0.110 54.995 54.840 0.075 0.000 0.824 84 L CB 0.608 42.731 42.059 0.108 0.000 1.142 84 L HN 0.801 nan 8.230 nan 0.000 0.443 85 A N 2.425 125.339 122.820 0.155 0.000 3.127 85 A HA 0.576 4.896 4.320 -0.001 0.000 0.319 85 A C 0.614 178.287 177.584 0.148 0.000 1.104 85 A CA 0.148 52.288 52.037 0.171 0.000 0.802 85 A CB 0.494 19.498 19.000 0.007 0.000 1.193 85 A HN 0.999 nan 8.150 nan 0.000 0.479 86 G N -0.068 108.833 108.800 0.169 0.000 2.137 86 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.237 86 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.237 86 G C -0.107 174.887 174.900 0.157 0.000 1.002 86 G CA 0.190 45.368 45.100 0.130 0.000 0.702 86 G HN 1.322 nan 8.290 nan 0.000 0.515 87 F N 1.966 121.935 119.950 0.033 0.000 2.466 87 F HA 0.621 5.148 4.527 -0.001 0.000 0.363 87 F C 0.852 176.665 175.800 0.023 0.000 1.109 87 F CA -1.059 56.950 58.000 0.016 0.000 1.161 87 F CB 0.452 39.456 39.000 0.008 0.000 1.117 87 F HN 0.046 nan 8.300 nan 0.000 0.539 88 M N 5.790 125.157 119.600 -0.390 0.000 3.428 88 M HA 0.219 4.699 4.480 -0.001 0.000 0.229 88 M C -0.508 175.502 176.300 -0.483 0.000 1.299 88 M CA 0.153 55.273 55.300 -0.299 0.000 1.405 88 M CB -0.493 32.002 32.600 -0.175 0.000 1.119 88 M HN 0.436 nan 8.290 nan 0.000 0.613 89 S N 1.099 116.427 115.700 -0.620 0.000 2.575 89 S HA 0.585 5.055 4.470 -0.001 0.000 0.278 89 S C -0.345 174.195 174.600 -0.100 0.000 1.139 89 S CA -0.638 57.309 58.200 -0.421 0.000 0.954 89 S CB 1.837 64.658 63.200 -0.632 0.000 1.054 89 S HN 0.445 nan 8.310 nan 0.000 0.483 90 I N 3.335 123.887 120.570 -0.029 0.000 2.741 90 I HA 0.021 4.190 4.170 -0.001 0.000 0.288 90 I C -0.047 176.123 176.117 0.088 0.000 1.192 90 I CA 0.688 62.017 61.300 0.048 0.000 1.426 90 I CB 0.052 38.073 38.000 0.035 0.000 1.367 90 I HN 0.457 nan 8.210 nan 0.000 0.563 91 L N 9.089 130.401 121.223 0.148 0.000 2.265 91 L HA 0.370 4.710 4.340 -0.001 0.000 0.288 91 L C -1.845 175.127 176.870 0.169 0.000 1.058 91 L CA -1.802 53.138 54.840 0.166 0.000 0.809 91 L CB 0.519 42.742 42.059 0.273 0.000 1.179 91 L HN 0.418 nan 8.230 nan 0.000 0.429 92 P HA -0.034 nan 4.420 nan 0.000 0.269 92 P C 0.611 178.030 177.300 0.198 0.000 1.217 92 P CA -0.212 62.977 63.100 0.147 0.000 0.783 92 P CB 0.707 32.483 31.700 0.128 0.000 0.898 93 E N 2.318 122.604 120.200 0.144 0.000 2.038 93 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 93 E C 1.673 178.355 176.600 0.137 0.000 1.000 93 E CA 1.548 58.023 56.400 0.125 0.000 0.803 93 E CB -0.088 29.659 29.700 0.079 0.000 0.750 93 E HN 0.465 nan 8.360 nan 0.000 0.448 94 K N 0.065 120.546 120.400 0.135 0.000 2.103 94 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 94 K C 2.133 178.845 176.600 0.187 0.000 1.048 94 K CA 1.564 57.925 56.287 0.123 0.000 0.930 94 K CB -0.663 31.901 32.500 0.108 0.000 0.716 94 K HN 0.165 nan 8.250 nan 0.000 0.444 95 F N 2.271 122.297 119.950 0.126 0.000 2.102 95 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 95 F C 2.019 177.971 175.800 0.253 0.000 1.105 95 F CA 1.235 59.361 58.000 0.210 0.000 1.239 95 F CB -0.190 38.920 39.000 0.183 0.000 0.991 95 F HN -0.190 nan 8.300 nan 0.000 0.474 96 V N 0.146 120.212 119.914 0.253 0.000 2.490 96 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 96 V C 2.226 178.365 176.094 0.075 0.000 1.061 96 V CA 2.306 64.697 62.300 0.151 0.000 1.064 96 V CB -1.254 30.685 31.823 0.192 0.000 0.670 96 V HN 0.571 nan 8.190 nan 0.000 0.461 97 T N -2.611 111.969 114.554 0.044 0.000 3.035 97 T HA -0.061 4.289 4.350 -0.001 0.000 0.259 97 T C 1.441 176.097 174.700 -0.074 0.000 1.078 97 T CA 0.757 62.845 62.100 -0.020 0.000 1.132 97 T CB -0.211 68.618 68.868 -0.066 0.000 0.900 97 T HN 0.333 nan 8.240 nan 0.000 0.480 98 D N 0.563 120.898 120.400 -0.107 0.000 2.269 98 D HA 0.007 4.647 4.640 -0.001 0.000 0.208 98 D C 0.137 176.093 176.300 -0.575 0.000 0.963 98 D CA 0.661 54.483 54.000 -0.296 0.000 0.864 98 D CB -0.080 40.564 40.800 -0.260 0.000 0.936 98 D HN 0.619 nan 8.370 nan 0.000 0.505 99 W N 0.891 122.039 121.300 -0.253 0.000 2.390 99 W HA 0.160 4.819 4.660 -0.000 0.000 0.397 99 W C 0.380 176.862 176.519 -0.062 0.000 0.839 99 W CA -0.755 56.465 57.345 -0.208 0.000 2.576 99 W CB -0.624 28.591 29.460 -0.409 0.000 1.346 99 W HN -0.041 nan 8.180 nan 0.000 0.708 100 H N 1.238 120.295 119.070 -0.021 0.000 3.231 100 H HA -0.147 4.408 4.556 -0.001 0.000 0.280 100 H C 0.492 175.870 175.328 0.084 0.000 0.901 100 H CA 1.702 57.723 56.048 -0.045 0.000 1.414 100 H CB 0.269 29.994 29.762 -0.062 0.000 1.433 100 H HN 0.493 nan 8.280 nan 0.000 0.549 101 H N 2.393 121.362 119.070 -0.168 0.000 3.047 101 H HA -0.165 4.390 4.556 -0.001 0.000 0.263 101 H C 0.409 175.816 175.328 0.132 0.000 1.168 101 H CA 1.425 57.410 56.048 -0.106 0.000 1.152 101 H CB -0.647 28.903 29.762 -0.353 0.000 1.278 101 H HN 0.677 nan 8.280 nan 0.000 0.339 102 K N 0.356 120.915 120.400 0.265 0.000 2.536 102 K HA 0.375 4.695 4.320 -0.001 0.000 0.203 102 K C -0.370 176.355 176.600 0.209 0.000 1.063 102 K CA 0.053 56.503 56.287 0.272 0.000 1.063 102 K CB 1.392 34.078 32.500 0.309 0.000 0.843 102 K HN 0.217 nan 8.250 nan 0.000 0.521 103 I N 2.702 123.395 120.570 0.205 0.000 2.436 103 I HA 0.438 4.607 4.170 -0.001 0.000 0.289 103 I C -0.236 175.913 176.117 0.053 0.000 1.010 103 I CA -1.209 60.148 61.300 0.094 0.000 1.098 103 I CB 1.581 39.635 38.000 0.090 0.000 1.266 103 I HN 0.007 nan 8.210 nan 0.000 0.434 104 I N 2.536 123.066 120.570 -0.066 0.000 3.002 104 I HA 0.736 4.906 4.170 -0.001 0.000 0.310 104 I C -1.204 174.793 176.117 -0.200 0.000 1.087 104 I CA -0.743 60.421 61.300 -0.227 0.000 1.017 104 I CB 2.398 40.204 38.000 -0.324 0.000 1.226 104 I HN 0.554 nan 8.210 nan 0.000 0.443 105 N N 2.066 120.519 118.700 -0.411 0.000 2.367 105 N HA 0.531 5.271 4.740 -0.001 0.000 0.278 105 N C -2.011 173.266 175.510 -0.388 0.000 1.117 105 N CA -0.514 52.347 53.050 -0.315 0.000 0.867 105 N CB 2.412 40.726 38.487 -0.289 0.000 1.649 105 N HN 0.811 nan 8.380 nan 0.000 0.479 106 I N 2.130 122.568 120.570 -0.221 0.000 2.359 106 I HA 0.396 4.566 4.170 -0.001 0.000 0.294 106 I C -0.881 175.290 176.117 0.090 0.000 0.987 106 I CA -0.268 60.927 61.300 -0.176 0.000 1.225 106 I CB 0.668 38.495 38.000 -0.289 0.000 1.366 106 I HN 0.719 nan 8.210 nan 0.000 0.466 107 H N 7.933 127.039 119.070 0.060 0.000 2.538 107 H HA 0.567 5.122 4.556 -0.001 0.000 0.353 107 H C -2.428 172.933 175.328 0.055 0.000 1.109 107 H CA -2.175 53.931 56.048 0.096 0.000 1.192 107 H CB 2.242 32.093 29.762 0.148 0.000 1.555 107 H HN 0.301 nan 8.280 nan 0.000 0.518 108 P HA 0.098 nan 4.420 nan 0.000 0.228 108 P C -1.055 176.164 177.300 -0.135 0.000 1.764 108 P CA -0.001 62.975 63.100 -0.207 0.000 0.929 108 P CB -0.209 31.373 31.700 -0.197 0.000 1.675 109 S N -0.605 115.110 115.700 0.025 0.000 2.651 109 S HA 0.473 4.942 4.470 -0.001 0.000 0.279 109 S C -0.592 174.125 174.600 0.195 0.000 1.148 109 S CA -0.915 57.403 58.200 0.195 0.000 0.837 109 S CB 0.966 64.393 63.200 0.378 0.000 1.138 109 S HN -0.036 nan 8.310 nan 0.000 0.478 110 L N 2.322 123.644 121.223 0.166 0.000 2.404 110 L HA 0.315 4.655 4.340 -0.001 0.000 0.277 110 L C -0.175 176.724 176.870 0.047 0.000 1.184 110 L CA -0.422 54.470 54.840 0.087 0.000 1.013 110 L CB -0.363 41.734 42.059 0.064 0.000 1.318 110 L HN 0.535 nan 8.230 nan 0.000 0.435 111 L N 5.098 126.339 121.223 0.029 0.000 2.499 111 L HA 0.050 4.389 4.340 -0.001 0.000 0.281 111 L C -0.822 176.002 176.870 -0.077 0.000 1.234 111 L CA -0.967 53.838 54.840 -0.057 0.000 0.839 111 L CB 0.377 42.347 42.059 -0.149 0.000 1.104 111 L HN 0.412 nan 8.230 nan 0.000 0.500 112 P HA 0.040 nan 4.420 nan 0.000 0.253 112 P C 0.051 177.261 177.300 -0.150 0.000 1.260 112 P CA 0.014 63.038 63.100 -0.128 0.000 0.800 112 P CB 0.368 32.002 31.700 -0.111 0.000 1.162 113 S N 0.916 116.501 115.700 -0.192 0.000 2.549 113 S HA 0.262 4.731 4.470 -0.001 0.000 0.279 113 S C -0.042 174.445 174.600 -0.188 0.000 1.321 113 S CA 0.044 57.992 58.200 -0.419 0.000 1.054 113 S CB -0.601 62.188 63.200 -0.686 0.000 0.899 113 S HN 0.138 nan 8.310 nan 0.000 0.497 114 F N 0.122 120.101 119.950 0.048 0.000 2.890 114 F HA -0.171 4.356 4.527 -0.001 0.000 0.333 114 F C 0.494 176.394 175.800 0.166 0.000 1.012 114 F CA -0.135 57.920 58.000 0.092 0.000 1.090 114 F CB -1.996 37.063 39.000 0.099 0.000 1.281 114 F HN 0.475 nan 8.300 nan 0.000 0.786 115 K N 0.611 121.115 120.400 0.174 0.000 2.258 115 K HA 0.587 4.906 4.320 -0.001 0.000 0.264 115 K C 1.090 177.789 176.600 0.166 0.000 1.007 115 K CA 0.203 56.519 56.287 0.048 0.000 0.941 115 K CB 0.828 33.298 32.500 -0.050 0.000 0.966 115 K HN 0.665 nan 8.250 nan 0.000 0.480 116 G N 0.659 109.573 108.800 0.190 0.000 2.548 116 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.208 116 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.208 116 G C -0.710 174.315 174.900 0.210 0.000 1.308 116 G CA -0.950 44.256 45.100 0.177 0.000 0.924 116 G HN 0.429 nan 8.290 nan 0.000 0.540 117 L N 1.534 122.828 121.223 0.117 0.000 2.436 117 L HA 0.340 4.679 4.340 -0.001 0.000 0.265 117 L C 1.415 178.313 176.870 0.047 0.000 1.168 117 L CA 0.521 55.404 54.840 0.071 0.000 0.815 117 L CB 0.647 42.730 42.059 0.040 0.000 1.109 117 L HN 1.410 nan 8.230 nan 0.000 0.462 118 N N 0.985 119.687 118.700 0.005 0.000 2.740 118 N HA -0.260 4.480 4.740 -0.001 0.000 0.248 118 N C 0.458 175.940 175.510 -0.048 0.000 1.062 118 N CA 0.960 53.994 53.050 -0.027 0.000 0.704 118 N CB -1.426 37.049 38.487 -0.020 0.000 0.968 118 N HN 0.785 nan 8.380 nan 0.000 0.547 119 A N -0.220 122.565 122.820 -0.058 0.000 1.940 119 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 119 A C 2.194 179.679 177.584 -0.166 0.000 1.176 119 A CA 2.113 54.114 52.037 -0.059 0.000 0.631 119 A CB -0.400 18.533 19.000 -0.110 0.000 0.814 119 A HN 0.646 nan 8.150 nan 0.000 0.446 120 Q N -0.568 119.146 119.800 -0.143 0.000 2.046 120 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 120 Q C 2.014 177.935 176.000 -0.132 0.000 0.975 120 Q CA 1.659 57.381 55.803 -0.136 0.000 0.836 120 Q CB -0.291 28.383 28.738 -0.106 0.000 0.896 120 Q HN 0.836 nan 8.270 nan 0.000 0.428 121 E N 0.616 120.750 120.200 -0.110 0.000 2.110 121 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 121 E C 2.011 178.558 176.600 -0.088 0.000 0.988 121 E CA 1.073 57.436 56.400 -0.062 0.000 0.804 121 E CB 0.093 29.762 29.700 -0.052 0.000 0.745 121 E HN 0.395 nan 8.360 nan 0.000 0.458 122 Q N -0.431 119.243 119.800 -0.210 0.000 2.084 122 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 122 Q C 2.188 177.775 176.000 -0.689 0.000 0.978 122 Q CA 1.363 56.966 55.803 -0.333 0.000 0.844 122 Q CB -0.123 28.440 28.738 -0.291 0.000 0.898 122 Q HN 0.344 nan 8.270 nan 0.000 0.426 123 A N -0.080 122.166 122.820 -0.957 0.000 1.969 123 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 123 A C 1.840 179.268 177.584 -0.261 0.000 1.169 123 A CA 1.087 52.588 52.037 -0.893 0.000 0.635 123 A CB -0.702 17.971 19.000 -0.545 0.000 0.810 123 A HN 0.498 nan 8.150 nan 0.000 0.445 124 Y N 0.904 121.053 120.300 -0.252 0.000 2.114 124 Y HA -0.180 4.369 4.550 -0.001 0.000 0.284 124 Y C 2.099 177.943 175.900 -0.094 0.000 1.143 124 Y CA 2.330 60.352 58.100 -0.131 0.000 1.135 124 Y CB -0.245 38.150 38.460 -0.108 0.000 0.980 124 Y HN 0.258 nan 8.280 nan 0.000 0.499 125 K N -0.201 120.142 120.400 -0.095 0.000 2.288 125 K HA 0.007 4.326 4.320 -0.001 0.000 0.201 125 K C 2.100 178.637 176.600 -0.105 0.000 1.048 125 K CA 0.776 56.989 56.287 -0.124 0.000 0.956 125 K CB -0.187 32.309 32.500 -0.007 0.000 0.746 125 K HN 0.378 nan 8.250 nan 0.000 0.461 126 A N 0.609 123.384 122.820 -0.076 0.000 2.119 126 A HA 0.122 4.442 4.320 -0.001 0.000 0.216 126 A C 1.554 179.142 177.584 0.007 0.000 1.152 126 A CA 0.928 52.987 52.037 0.038 0.000 0.708 126 A CB -0.459 18.686 19.000 0.242 0.000 0.805 126 A HN 0.377 nan 8.150 nan 0.000 0.460 127 G N -0.497 108.256 108.800 -0.078 0.000 2.147 127 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.244 127 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.244 127 G C 0.368 175.259 174.900 -0.015 0.000 1.005 127 G CA 0.460 45.507 45.100 -0.089 0.000 0.713 127 G HN 1.687 nan 8.290 nan 0.000 0.515 128 V N -2.561 117.378 119.914 0.041 0.000 2.901 128 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 128 V C 1.345 177.468 176.094 0.048 0.000 1.084 128 V CA 0.390 62.740 62.300 0.082 0.000 1.184 128 V CB 1.016 32.944 31.823 0.174 0.000 0.941 128 V HN 0.099 nan 8.190 nan 0.000 0.493 129 K N 2.877 123.306 120.400 0.048 0.000 2.361 129 K HA 0.479 4.798 4.320 -0.001 0.000 0.194 129 K C 0.051 176.682 176.600 0.052 0.000 1.032 129 K CA 0.544 56.854 56.287 0.039 0.000 1.048 129 K CB 0.133 32.649 32.500 0.027 0.000 0.842 129 K HN 0.781 nan 8.250 nan 0.000 0.526 130 I N 0.274 120.886 120.570 0.070 0.000 2.569 130 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 130 I C -0.603 175.573 176.117 0.099 0.000 1.088 130 I CA -0.906 60.443 61.300 0.082 0.000 1.047 130 I CB 2.232 40.285 38.000 0.088 0.000 1.237 130 I HN -0.142 nan 8.210 nan 0.000 0.421 131 A N 3.757 126.631 122.820 0.090 0.000 2.486 131 A HA 1.066 5.386 4.320 -0.001 0.000 0.277 131 A C -0.305 177.323 177.584 0.073 0.000 1.282 131 A CA -0.297 51.800 52.037 0.098 0.000 0.784 131 A CB 1.764 20.809 19.000 0.076 0.000 1.350 131 A HN 0.950 nan 8.150 nan 0.000 0.454 132 G N -2.414 106.424 108.800 0.064 0.000 2.325 132 G HA2 0.566 4.526 3.960 -0.001 0.000 0.295 132 G HA3 0.566 4.526 3.960 -0.001 0.000 0.295 132 G C -0.701 174.217 174.900 0.031 0.000 1.274 132 G CA 0.230 45.352 45.100 0.036 0.000 0.857 132 G HN 2.236 nan 8.290 nan 0.000 0.499 133 C N -1.650 117.659 119.300 0.015 0.000 2.848 133 C HA 0.989 5.449 4.460 -0.001 0.000 0.317 133 C C -0.093 174.912 174.990 0.026 0.000 1.260 133 C CA -0.709 58.320 59.018 0.019 0.000 1.656 133 C CB 1.197 28.930 27.740 -0.011 0.000 2.174 133 C HN 0.994 nan 8.230 nan 0.000 0.479 134 T N 2.373 116.963 114.554 0.060 0.000 2.928 134 T HA 0.536 4.885 4.350 -0.001 0.000 0.296 134 T C -0.985 173.754 174.700 0.065 0.000 1.000 134 T CA -0.179 61.957 62.100 0.060 0.000 0.989 134 T CB 1.313 70.228 68.868 0.079 0.000 1.005 134 T HN 0.760 nan 8.240 nan 0.000 0.442 135 L N 5.161 126.362 121.223 -0.037 0.000 2.276 135 L HA 0.658 4.997 4.340 -0.001 0.000 0.286 135 L C -0.320 176.518 176.870 -0.053 0.000 1.061 135 L CA 0.179 54.927 54.840 -0.153 0.000 0.807 135 L CB -0.022 41.882 42.059 -0.257 0.000 1.177 135 L HN 0.923 nan 8.230 nan 0.000 0.429 136 H N 1.539 120.486 119.070 -0.204 0.000 3.037 136 H HA 0.474 5.029 4.556 -0.001 0.000 0.355 136 H C -1.570 173.639 175.328 -0.199 0.000 1.263 136 H CA -0.982 54.963 56.048 -0.171 0.000 1.129 136 H CB 0.375 30.077 29.762 -0.101 0.000 1.861 136 H HN 0.393 nan 8.280 nan 0.000 0.546 137 Y N 0.960 121.199 120.300 -0.102 0.000 2.411 137 Y HA 0.313 4.863 4.550 -0.001 0.000 0.333 137 Y C 0.240 176.086 175.900 -0.090 0.000 1.186 137 Y CA -0.233 57.779 58.100 -0.145 0.000 1.381 137 Y CB 1.020 39.361 38.460 -0.198 0.000 1.273 137 Y HN 0.433 nan 8.280 nan 0.000 0.546 138 V N 5.396 125.390 119.914 0.134 0.000 2.385 138 V HA 0.142 4.262 4.120 -0.001 0.000 0.269 138 V C -0.431 175.869 176.094 0.345 0.000 1.043 138 V CA -0.562 61.854 62.300 0.193 0.000 0.906 138 V CB -0.294 31.616 31.823 0.145 0.000 0.995 138 V HN 0.557 nan 8.190 nan 0.000 0.467 139 Y N 2.333 122.697 120.300 0.106 0.000 2.772 139 Y HA 0.352 4.902 4.550 -0.001 0.000 0.324 139 Y C 1.422 177.364 175.900 0.070 0.000 1.169 139 Y CA -1.696 56.432 58.100 0.046 0.000 1.198 139 Y CB 1.137 39.613 38.460 0.027 0.000 1.402 139 Y HN 0.512 nan 8.280 nan 0.000 0.577 140 Q N 0.033 119.947 119.800 0.190 0.000 2.084 140 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 140 Q C 0.053 176.129 176.000 0.127 0.000 0.978 140 Q CA 1.329 57.206 55.803 0.124 0.000 0.844 140 Q CB 0.062 28.838 28.738 0.063 0.000 0.898 140 Q HN 0.477 nan 8.270 nan 0.000 0.426 141 E N 1.175 121.456 120.200 0.135 0.000 2.290 141 E HA 0.104 4.453 4.350 -0.001 0.000 0.277 141 E C -0.805 175.849 176.600 0.090 0.000 1.035 141 E CA -0.327 56.131 56.400 0.096 0.000 0.873 141 E CB 0.538 30.285 29.700 0.078 0.000 1.029 141 E HN 0.185 nan 8.360 nan 0.000 0.419 142 L N 5.631 126.895 121.223 0.069 0.000 2.559 142 L HA -0.040 4.300 4.340 -0.001 0.000 0.274 142 L C -0.414 176.455 176.870 -0.001 0.000 1.205 142 L CA 0.089 54.965 54.840 0.060 0.000 0.907 142 L CB 0.236 42.328 42.059 0.054 0.000 1.153 142 L HN 0.750 nan 8.230 nan 0.000 0.490 143 D N 3.201 123.595 120.400 -0.009 0.000 2.811 143 D HA -0.250 4.390 4.640 -0.001 0.000 0.231 143 D C 0.506 176.624 176.300 -0.302 0.000 1.157 143 D CA 1.177 55.048 54.000 -0.215 0.000 0.716 143 D CB -0.757 39.831 40.800 -0.354 0.000 1.077 143 D HN 0.764 nan 8.370 nan 0.000 0.428 144 A N -0.729 122.001 122.820 -0.151 0.000 2.585 144 A HA 0.539 4.859 4.320 -0.001 0.000 0.266 144 A C 1.287 178.816 177.584 -0.091 0.000 1.178 144 A CA 0.486 52.449 52.037 -0.124 0.000 0.966 144 A CB 0.606 19.580 19.000 -0.044 0.000 1.170 144 A HN 0.301 nan 8.150 nan 0.000 0.558 145 G N 0.787 109.542 108.800 -0.076 0.000 2.667 145 G HA2 0.448 4.407 3.960 -0.001 0.000 0.250 145 G HA3 0.448 4.407 3.960 -0.001 0.000 0.250 145 G C -2.700 172.082 174.900 -0.197 0.000 1.212 145 G CA -1.024 43.928 45.100 -0.246 0.000 0.874 145 G HN 0.130 nan 8.290 nan 0.000 0.561 146 P HA 0.073 nan 4.420 nan 0.000 0.265 146 P C -0.021 177.318 177.300 0.066 0.000 1.193 146 P CA 0.170 63.225 63.100 -0.075 0.000 0.765 146 P CB 0.497 32.156 31.700 -0.068 0.000 0.823 147 I N 3.684 124.277 120.570 0.038 0.000 2.496 147 I HA 0.060 4.230 4.170 -0.001 0.000 0.285 147 I C 1.664 177.815 176.117 0.056 0.000 1.080 147 I CA 0.268 61.595 61.300 0.046 0.000 1.404 147 I CB 0.489 38.494 38.000 0.009 0.000 1.403 147 I HN 0.384 nan 8.210 nan 0.000 0.539 148 I N 5.079 125.661 120.570 0.020 0.000 2.899 148 I HA 0.164 4.333 4.170 -0.001 0.000 0.257 148 I C 0.553 176.655 176.117 -0.025 0.000 1.115 148 I CA 0.730 62.022 61.300 -0.013 0.000 1.451 148 I CB 0.289 38.218 38.000 -0.118 0.000 1.251 148 I HN 0.453 nan 8.210 nan 0.000 0.456 149 M N 0.237 119.811 119.600 -0.044 0.000 2.484 149 M HA 0.394 4.874 4.480 -0.001 0.000 0.289 149 M C -1.638 174.640 176.300 -0.036 0.000 1.206 149 M CA -0.396 54.876 55.300 -0.047 0.000 0.892 149 M CB 3.070 35.627 32.600 -0.072 0.000 1.712 149 M HN -0.014 nan 8.290 nan 0.000 0.462 150 Q N 1.268 121.049 119.800 -0.032 0.000 2.323 150 Q HA 0.782 5.121 4.340 -0.001 0.000 0.271 150 Q C -1.351 174.604 176.000 -0.076 0.000 1.048 150 Q CA -0.766 55.015 55.803 -0.037 0.000 0.792 150 Q CB 2.937 31.661 28.738 -0.023 0.000 1.280 150 Q HN 0.762 nan 8.270 nan 0.000 0.441 151 A N 1.284 124.061 122.820 -0.072 0.000 2.342 151 A HA 0.880 5.199 4.320 -0.001 0.000 0.323 151 A C -0.990 176.550 177.584 -0.074 0.000 1.125 151 A CA -0.466 51.512 52.037 -0.099 0.000 0.785 151 A CB 1.339 20.305 19.000 -0.058 0.000 1.221 151 A HN 0.721 nan 8.150 nan 0.000 0.463 152 A N 1.273 124.033 122.820 -0.101 0.000 2.306 152 A HA 0.781 5.101 4.320 -0.001 0.000 0.330 152 A C -0.652 176.977 177.584 0.075 0.000 1.146 152 A CA -0.508 51.535 52.037 0.011 0.000 0.827 152 A CB 1.065 20.110 19.000 0.076 0.000 1.178 152 A HN 1.354 nan 8.150 nan 0.000 0.490 153 V N 3.150 123.112 119.914 0.080 0.000 2.851 153 V HA 0.471 4.591 4.120 -0.001 0.000 0.307 153 V C -2.412 173.726 176.094 0.073 0.000 1.129 153 V CA -1.308 61.034 62.300 0.070 0.000 0.932 153 V CB 2.610 34.455 31.823 0.037 0.000 1.024 153 V HN 0.909 nan 8.190 nan 0.000 0.426 154 P HA 0.276 nan 4.420 nan 0.000 0.274 154 P C -0.991 176.338 177.300 0.049 0.000 1.237 154 P CA -0.060 63.074 63.100 0.057 0.000 0.793 154 P CB 1.297 33.026 31.700 0.047 0.000 0.977 155 V N 2.710 122.653 119.914 0.048 0.000 2.459 155 V HA 0.325 4.444 4.120 -0.001 0.000 0.295 155 V C 0.611 176.730 176.094 0.042 0.000 1.029 155 V CA -0.651 61.679 62.300 0.050 0.000 0.874 155 V CB 1.127 32.982 31.823 0.053 0.000 0.985 155 V HN 0.354 nan 8.190 nan 0.000 0.438 156 L N 3.693 124.944 121.223 0.045 0.000 2.352 156 L HA 0.577 4.917 4.340 -0.001 0.000 0.269 156 L C 1.655 178.549 176.870 0.040 0.000 1.034 156 L CA -0.697 54.164 54.840 0.036 0.000 0.806 156 L CB 1.001 43.079 42.059 0.032 0.000 1.244 156 L HN 0.590 nan 8.230 nan 0.000 0.447 157 R N 0.496 121.013 120.500 0.028 0.000 2.091 157 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 157 R C 0.947 177.272 176.300 0.042 0.000 1.136 157 R CA 1.418 57.533 56.100 0.026 0.000 0.959 157 R CB 0.229 30.538 30.300 0.016 0.000 0.856 157 R HN 0.613 nan 8.270 nan 0.000 0.437 158 E N 0.913 121.138 120.200 0.042 0.000 2.437 158 E HA 0.037 4.387 4.350 -0.001 0.000 0.189 158 E C -0.552 176.084 176.600 0.060 0.000 1.054 158 E CA 0.061 56.488 56.400 0.046 0.000 0.874 158 E CB 0.062 29.778 29.700 0.027 0.000 1.011 158 E HN 0.284 nan 8.360 nan 0.000 0.474 159 D N 1.798 122.251 120.400 0.088 0.000 2.362 159 D HA 0.055 4.694 4.640 -0.001 0.000 0.242 159 D C 0.657 177.025 176.300 0.114 0.000 1.132 159 D CA 0.388 54.441 54.000 0.088 0.000 0.907 159 D CB 1.076 41.945 40.800 0.115 0.000 1.195 159 D HN 0.031 nan 8.370 nan 0.000 0.429 160 T N -2.393 112.123 114.554 -0.064 0.000 2.948 160 T HA 0.588 4.937 4.350 -0.001 0.000 0.285 160 T C 1.257 175.595 174.700 -0.603 0.000 1.019 160 T CA -0.353 61.543 62.100 -0.341 0.000 1.013 160 T CB 1.540 70.266 68.868 -0.238 0.000 1.117 160 T HN 0.199 nan 8.240 nan 0.000 0.533 161 A N 1.026 123.191 122.820 -1.090 0.000 1.927 161 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 161 A C 2.241 179.643 177.584 -0.304 0.000 1.185 161 A CA 1.893 53.528 52.037 -0.669 0.000 0.639 161 A CB -0.888 17.792 19.000 -0.534 0.000 0.820 161 A HN 0.936 nan 8.150 nan 0.000 0.451 162 E N 0.604 120.651 120.200 -0.254 0.000 2.072 162 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 162 E C 2.192 178.724 176.600 -0.112 0.000 0.982 162 E CA 1.508 57.818 56.400 -0.150 0.000 0.803 162 E CB -1.077 28.552 29.700 -0.120 0.000 0.755 162 E HN 0.736 nan 8.360 nan 0.000 0.453 163 S N 1.289 116.924 115.700 -0.109 0.000 2.428 163 S HA -0.079 4.391 4.470 -0.001 0.000 0.230 163 S C 2.067 176.635 174.600 -0.052 0.000 1.014 163 S CA 0.673 58.834 58.200 -0.066 0.000 0.957 163 S CB -0.396 62.776 63.200 -0.046 0.000 0.784 163 S HN 0.171 nan 8.310 nan 0.000 0.499 164 L N 2.273 123.460 121.223 -0.060 0.000 2.046 164 L HA 0.211 4.550 4.340 -0.001 0.000 0.208 164 L C 2.636 179.477 176.870 -0.049 0.000 1.077 164 L CA 1.648 56.470 54.840 -0.030 0.000 0.747 164 L CB -1.413 40.648 42.059 0.002 0.000 0.896 164 L HN 0.345 nan 8.230 nan 0.000 0.432 165 A N -1.269 121.507 122.820 -0.074 0.000 1.902 165 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 165 A C 2.369 179.910 177.584 -0.072 0.000 1.181 165 A CA 2.015 54.007 52.037 -0.075 0.000 0.623 165 A CB -0.995 17.955 19.000 -0.083 0.000 0.818 165 A HN 0.545 nan 8.150 nan 0.000 0.443 166 S N -0.831 114.829 115.700 -0.067 0.000 2.368 166 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 166 S C 2.072 176.626 174.600 -0.075 0.000 1.030 166 S CA 1.447 59.607 58.200 -0.067 0.000 0.999 166 S CB -0.340 62.831 63.200 -0.049 0.000 0.844 166 S HN 0.655 nan 8.310 nan 0.000 0.459 167 R N 0.854 121.321 120.500 -0.054 0.000 2.081 167 R HA 0.001 4.340 4.340 -0.001 0.000 0.235 167 R C 2.156 178.422 176.300 -0.057 0.000 1.131 167 R CA 1.277 57.350 56.100 -0.044 0.000 0.960 167 R CB -0.330 29.959 30.300 -0.017 0.000 0.856 167 R HN 0.384 nan 8.270 nan 0.000 0.436 168 I N 0.622 121.157 120.570 -0.057 0.000 2.252 168 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 168 I C 2.249 178.305 176.117 -0.102 0.000 1.102 168 I CA 0.606 61.869 61.300 -0.061 0.000 1.385 168 I CB -0.318 37.651 38.000 -0.052 0.000 1.064 168 I HN 0.250 nan 8.210 nan 0.000 0.414 169 L N 1.540 122.681 121.223 -0.137 0.000 2.013 169 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 169 L C 2.608 179.204 176.870 -0.457 0.000 1.073 169 L CA 2.252 56.951 54.840 -0.235 0.000 0.753 169 L CB -0.974 40.962 42.059 -0.205 0.000 0.890 169 L HN 0.209 nan 8.230 nan 0.000 0.432 170 A N -0.846 121.766 122.820 -0.346 0.000 1.933 170 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 170 A C 2.419 179.903 177.584 -0.167 0.000 1.175 170 A CA 1.824 53.675 52.037 -0.310 0.000 0.628 170 A CB -1.040 17.889 19.000 -0.120 0.000 0.814 170 A HN 0.571 nan 8.150 nan 0.000 0.444 171 A N -0.262 122.492 122.820 -0.109 0.000 1.969 171 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 171 A C 1.864 179.432 177.584 -0.027 0.000 1.169 171 A CA 1.452 53.462 52.037 -0.045 0.000 0.635 171 A CB -0.444 18.538 19.000 -0.030 0.000 0.810 171 A HN 0.633 nan 8.150 nan 0.000 0.445 172 E N -0.717 119.452 120.200 -0.052 0.000 2.110 172 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 172 E C 1.666 178.356 176.600 0.150 0.000 0.988 172 E CA 1.296 57.714 56.400 0.030 0.000 0.804 172 E CB -0.361 29.363 29.700 0.040 0.000 0.745 172 E HN 0.849 nan 8.360 nan 0.000 0.458 173 H N -0.588 118.504 119.070 0.036 0.000 2.456 173 H HA -0.073 4.483 4.556 -0.001 0.000 0.296 173 H C 1.977 177.306 175.328 0.001 0.000 1.079 173 H CA 0.712 56.769 56.048 0.014 0.000 1.322 173 H CB 0.372 30.129 29.762 -0.009 0.000 1.388 173 H HN 0.014 nan 8.280 nan 0.000 0.538 174 V N -0.622 119.365 119.914 0.122 0.000 2.500 174 V HA -0.185 3.934 4.120 -0.001 0.000 0.243 174 V C 2.511 178.635 176.094 0.051 0.000 1.039 174 V CA 1.076 63.411 62.300 0.059 0.000 1.053 174 V CB -0.001 31.844 31.823 0.036 0.000 0.695 174 V HN 0.584 nan 8.190 nan 0.000 0.463 175 C N -0.918 118.414 119.300 0.052 0.000 2.457 175 C HA -0.111 4.349 4.460 -0.001 0.000 0.278 175 C C 2.626 177.651 174.990 0.059 0.000 1.309 175 C CA 0.631 59.663 59.018 0.022 0.000 1.735 175 C CB -0.749 26.980 27.740 -0.017 0.000 1.992 175 C HN 0.623 nan 8.230 nan 0.000 0.493 176 Y N 2.500 122.803 120.300 0.005 0.000 2.109 176 Y HA 0.059 4.608 4.550 -0.001 0.000 0.285 176 Y C -0.298 175.618 175.900 0.026 0.000 1.131 176 Y CA 1.755 59.860 58.100 0.008 0.000 1.121 176 Y CB -1.780 36.689 38.460 0.014 0.000 0.987 176 Y HN 0.282 nan 8.280 nan 0.000 0.495 177 P HA -0.172 nan 4.420 nan 0.000 0.217 177 P C 1.433 178.845 177.300 0.186 0.000 1.150 177 P CA 2.104 65.275 63.100 0.119 0.000 0.832 177 P CB -0.100 31.480 31.700 -0.200 0.000 0.787 178 K N -0.076 120.384 120.400 0.100 0.000 2.009 178 K HA -0.127 4.193 4.320 -0.001 0.000 0.210 178 K C 2.288 178.933 176.600 0.075 0.000 1.049 178 K CA 2.014 58.344 56.287 0.072 0.000 0.929 178 K CB -1.175 31.337 32.500 0.021 0.000 0.714 178 K HN 0.066 nan 8.250 nan 0.000 0.440 179 G N 0.357 109.192 108.800 0.058 0.000 2.440 179 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 179 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 179 G C 1.484 176.416 174.900 0.054 0.000 1.154 179 G CA 1.059 46.172 45.100 0.022 0.000 0.767 179 G HN 0.236 nan 8.290 nan 0.000 0.552 180 V N 0.548 120.548 119.914 0.143 0.000 2.427 180 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 180 V C 2.771 178.894 176.094 0.050 0.000 1.051 180 V CA 2.073 64.443 62.300 0.115 0.000 1.048 180 V CB -0.356 31.594 31.823 0.212 0.000 0.666 180 V HN 0.347 nan 8.190 nan 0.000 0.456 181 K N -0.216 120.268 120.400 0.139 0.000 2.057 181 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 181 K C 2.104 178.725 176.600 0.035 0.000 1.049 181 K CA 1.283 57.625 56.287 0.092 0.000 0.931 181 K CB -0.272 32.328 32.500 0.168 0.000 0.714 181 K HN 0.376 nan 8.250 nan 0.000 0.440 182 L N 0.644 121.888 121.223 0.034 0.000 2.046 182 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 182 L C 2.343 179.219 176.870 0.009 0.000 1.077 182 L CA 1.108 55.956 54.840 0.014 0.000 0.747 182 L CB -0.436 41.625 42.059 0.004 0.000 0.896 182 L HN 0.161 nan 8.230 nan 0.000 0.432 183 I N 0.077 120.651 120.570 0.007 0.000 2.179 183 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 183 I C 2.838 178.953 176.117 -0.004 0.000 1.088 183 I CA 1.222 62.529 61.300 0.011 0.000 1.357 183 I CB -0.495 37.510 38.000 0.008 0.000 1.051 183 I HN 0.178 nan 8.210 nan 0.000 0.409 184 A N -0.005 122.796 122.820 -0.033 0.000 1.948 184 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 184 A C 2.111 179.677 177.584 -0.030 0.000 1.177 184 A CA 1.756 53.760 52.037 -0.056 0.000 0.636 184 A CB -0.626 18.303 19.000 -0.117 0.000 0.815 184 A HN 0.566 nan 8.150 nan 0.000 0.449 185 Q N -1.517 118.274 119.800 -0.014 0.000 2.280 185 Q HA 0.092 4.431 4.340 -0.001 0.000 0.202 185 Q C -0.208 175.792 176.000 -0.000 0.000 0.903 185 Q CA 0.247 56.047 55.803 -0.006 0.000 0.948 185 Q CB 0.293 29.032 28.738 0.001 0.000 1.058 185 Q HN 0.578 nan 8.270 nan 0.000 0.493 186 D N 0.346 120.747 120.400 0.003 0.000 2.870 186 D HA -0.191 4.448 4.640 -0.001 0.000 0.228 186 D C 0.230 176.536 176.300 0.010 0.000 1.147 186 D CA 1.034 55.039 54.000 0.008 0.000 0.757 186 D CB -0.566 40.236 40.800 0.004 0.000 1.091 186 D HN 0.310 nan 8.370 nan 0.000 0.429 187 K N -0.486 119.922 120.400 0.012 0.000 2.352 187 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 187 K C 0.769 177.380 176.600 0.018 0.000 1.038 187 K CA -0.188 56.106 56.287 0.011 0.000 1.023 187 K CB 0.839 33.342 32.500 0.005 0.000 0.840 187 K HN 0.199 nan 8.250 nan 0.000 0.519 188 I N 3.179 123.767 120.570 0.030 0.000 2.379 188 I HA 0.079 4.249 4.170 -0.001 0.000 0.290 188 I C 0.442 176.590 176.117 0.053 0.000 1.063 188 I CA 0.288 61.619 61.300 0.051 0.000 1.351 188 I CB 0.154 38.203 38.000 0.081 0.000 1.410 188 I HN 0.020 nan 8.210 nan 0.000 0.505 189 K N 6.646 127.070 120.400 0.040 0.000 2.267 189 K HA 0.829 5.149 4.320 -0.001 0.000 0.246 189 K C -0.970 175.642 176.600 0.019 0.000 0.954 189 K CA -0.644 55.655 56.287 0.020 0.000 0.824 189 K CB 1.556 34.060 32.500 0.007 0.000 1.167 189 K HN 0.458 nan 8.250 nan 0.000 0.431 190 L N 0.811 122.024 121.223 -0.016 0.000 2.322 190 L HA 0.515 4.855 4.340 -0.001 0.000 0.279 190 L C 0.287 177.145 176.870 -0.020 0.000 1.036 190 L CA -0.554 54.270 54.840 -0.027 0.000 0.807 190 L CB 1.733 43.737 42.059 -0.093 0.000 1.226 190 L HN 0.817 nan 8.230 nan 0.000 0.433 191 C N 0.556 119.855 119.300 -0.002 0.000 2.480 191 C HA 0.318 4.777 4.460 -0.001 0.000 0.344 191 C C 2.008 176.998 174.990 0.000 0.000 1.380 191 C CA 0.252 59.272 59.018 0.003 0.000 2.386 191 C CB 0.851 28.599 27.740 0.013 0.000 2.210 191 C HN 1.029 nan 8.230 nan 0.000 0.640 192 D N 0.226 120.627 120.400 0.003 0.000 2.219 192 D HA -0.144 4.496 4.640 -0.001 0.000 0.205 192 D C 1.189 177.497 176.300 0.014 0.000 0.970 192 D CA 1.474 55.477 54.000 0.005 0.000 0.851 192 D CB -0.406 40.396 40.800 0.004 0.000 0.943 192 D HN 0.855 nan 8.370 nan 0.000 0.488 193 D N -2.542 117.868 120.400 0.017 0.000 2.340 193 D HA 0.291 4.930 4.640 -0.001 0.000 0.220 193 D C 1.619 177.939 176.300 0.034 0.000 1.039 193 D CA 1.018 55.032 54.000 0.023 0.000 0.866 193 D CB 0.033 40.845 40.800 0.020 0.000 0.913 193 D HN 0.774 nan 8.370 nan 0.000 0.523 194 G N -0.116 108.707 108.800 0.038 0.000 2.159 194 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.227 194 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.227 194 G C 0.428 175.354 174.900 0.042 0.000 0.986 194 G CA 0.344 45.479 45.100 0.058 0.000 0.651 194 G HN 0.763 nan 8.290 nan 0.000 0.523 195 T N -2.163 112.410 114.554 0.031 0.000 2.923 195 T HA 0.758 5.108 4.350 -0.001 0.000 0.281 195 T C -0.112 174.611 174.700 0.038 0.000 0.995 195 T CA -0.421 61.699 62.100 0.032 0.000 0.985 195 T CB 2.719 71.606 68.868 0.030 0.000 1.114 195 T HN 0.817 nan 8.240 nan 0.000 0.548 196 V N 1.469 121.415 119.914 0.053 0.000 2.448 196 V HA 0.558 4.677 4.120 -0.001 0.000 0.295 196 V C -0.434 175.693 176.094 0.054 0.000 1.025 196 V CA -0.661 61.681 62.300 0.071 0.000 0.859 196 V CB 1.162 33.058 31.823 0.120 0.000 0.988 196 V HN 0.919 nan 8.190 nan 0.000 0.431 197 Q N 1.923 121.750 119.800 0.045 0.000 2.399 197 Q HA 0.592 4.931 4.340 -0.001 0.000 0.276 197 Q C -0.939 175.077 176.000 0.028 0.000 1.098 197 Q CA -0.320 55.505 55.803 0.035 0.000 0.827 197 Q CB 2.273 31.030 28.738 0.031 0.000 1.386 197 Q HN 0.862 nan 8.270 nan 0.000 0.443 198 C N 2.097 121.406 119.300 0.016 0.000 2.255 198 C HA 0.541 5.001 4.460 -0.001 0.000 0.326 198 C C 0.391 175.384 174.990 0.006 0.000 1.258 198 C CA -0.314 58.707 59.018 0.005 0.000 1.676 198 C CB -0.753 26.977 27.740 -0.016 0.000 2.314 198 C HN 0.844 nan 8.230 nan 0.000 0.509 199 T N 3.220 117.779 114.554 0.008 0.000 3.781 199 T HA 0.575 4.924 4.350 -0.001 0.000 0.286 199 T C 0.479 175.181 174.700 0.003 0.000 1.277 199 T CA 0.240 62.344 62.100 0.007 0.000 1.136 199 T CB -0.085 68.787 68.868 0.007 0.000 1.202 199 T HN 1.272 nan 8.240 nan 0.000 0.884 200 G N 0.300 109.100 108.800 0.000 0.000 2.490 200 G HA2 0.545 4.505 3.960 -0.001 0.000 0.308 200 G HA3 0.545 4.505 3.960 -0.001 0.000 0.308 200 G C 0.159 175.055 174.900 -0.006 0.000 1.286 200 G CA -0.106 44.992 45.100 -0.003 0.000 0.825 200 G HN 0.292 nan 8.290 nan 0.000 0.479 201 E N -0.459 119.736 120.200 -0.008 0.000 2.427 201 E HA 0.135 4.484 4.350 -0.001 0.000 0.196 201 E C 0.571 177.152 176.600 -0.031 0.000 1.028 201 E CA 0.926 57.319 56.400 -0.010 0.000 0.864 201 E CB -0.292 29.405 29.700 -0.005 0.000 0.813 201 E HN 0.459 nan 8.360 nan 0.000 0.514 202 D N 0.878 121.251 120.400 -0.044 0.000 2.308 202 D HA 0.354 4.994 4.640 -0.001 0.000 0.251 202 D C -0.465 175.754 176.300 -0.134 0.000 1.127 202 D CA -0.101 53.849 54.000 -0.083 0.000 0.876 202 D CB 1.435 42.196 40.800 -0.065 0.000 1.176 202 D HN 0.250 nan 8.370 nan 0.000 0.446 203 E N 0.869 120.916 120.200 -0.256 0.000 2.280 203 E HA 0.302 4.651 4.350 -0.001 0.000 0.264 203 E C 0.499 176.807 176.600 -0.486 0.000 1.064 203 E CA -0.478 55.650 56.400 -0.453 0.000 0.900 203 E CB 1.356 30.511 29.700 -0.909 0.000 1.123 203 E HN 0.299 nan 8.360 nan 0.000 0.418 204 L N 1.576 122.542 121.223 -0.430 0.000 2.769 204 L HA 0.308 4.647 4.340 -0.001 0.000 0.240 204 L C -0.528 176.258 176.870 -0.140 0.000 1.163 204 L CA -0.303 54.416 54.840 -0.202 0.000 0.962 204 L CB -0.319 41.710 42.059 -0.049 0.000 1.258 204 L HN 0.390 nan 8.230 nan 0.000 0.513 205 F N -0.752 119.145 119.950 -0.088 0.000 2.538 205 F HA 0.819 5.346 4.527 -0.001 0.000 0.325 205 F C -0.780 174.883 175.800 -0.229 0.000 1.066 205 F CA -1.475 56.403 58.000 -0.203 0.000 0.946 205 F CB 0.970 39.822 39.000 -0.248 0.000 1.199 205 F HN -0.317 nan 8.300 nan 0.000 0.473 206 L N 2.037 123.171 121.223 -0.148 0.000 2.422 206 L HA 0.486 4.825 4.340 -0.001 0.000 0.264 206 L C -1.594 175.115 176.870 -0.269 0.000 0.984 206 L CA -0.543 54.227 54.840 -0.115 0.000 0.819 206 L CB 2.647 44.666 42.059 -0.068 0.000 1.330 206 L HN 0.616 nan 8.230 nan 0.000 0.410 207 F N 1.810 121.837 119.950 0.128 0.000 2.453 207 F HA 0.292 4.818 4.527 -0.001 0.000 0.358 207 F C 0.142 175.976 175.800 0.057 0.000 1.129 207 F CA -0.748 57.305 58.000 0.088 0.000 1.200 207 F CB 1.019 40.071 39.000 0.087 0.000 1.431 207 F HN 0.336 nan 8.300 nan 0.000 0.503 208 Q N 2.221 122.117 119.800 0.160 0.000 2.641 208 Q HA 0.064 4.403 4.340 -0.001 0.000 0.225 208 Q C 0.439 176.502 176.000 0.106 0.000 1.309 208 Q CA 0.095 55.961 55.803 0.106 0.000 0.935 208 Q CB 0.301 29.072 28.738 0.055 0.000 1.557 208 Q HN 0.674 nan 8.270 nan 0.000 0.563 209 E N 0.000 120.269 120.200 0.115 0.000 2.725 209 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 209 E CA 0.000 56.450 56.400 0.084 0.000 0.976 209 E CB 0.000 29.742 29.700 0.071 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440