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 1g5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRYYEKIDGS KYRNIWVVGD LHGCYTNLMN KLDTIGFDNK KDLLISVGDL DATA SEQUENCE VDRGAENVEC LELITFPWFR AVRGNHEQMM IDGLSERGNV NHWLLNGGGW DATA SEQUENCE FFNLDYDKEI LAKALAHKAD ELPLIIELVS KDKKYVICHA DYPFDEYEFG DATA SEQUENCE KPVDHQQVIW NRERISNSQN GIVKEIKGAD TFIFGHTPAV KPLKFANQMY DATA SEQUENCE IDTGAVFCGN LTLIQVQGAG A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 R N 3.014 123.468 120.500 -0.078 0.000 2.637 2 R HA 0.508 4.849 4.340 0.001 0.000 0.291 2 R C 0.310 176.612 176.300 0.003 0.000 0.963 2 R CA -0.483 55.536 56.100 -0.135 0.000 0.901 2 R CB 1.710 31.997 30.300 -0.022 0.000 1.160 2 R HN 0.695 nan 8.270 nan 0.000 0.457 3 Y N 0.685 121.029 120.300 0.073 0.000 2.145 3 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 3 Y C 0.366 176.293 175.900 0.044 0.000 1.145 3 Y CA 0.640 58.772 58.100 0.052 0.000 1.148 3 Y CB 0.047 38.602 38.460 0.159 0.000 0.981 3 Y HN 0.434 nan 8.280 nan 0.000 0.507 4 Y N 0.364 120.709 120.300 0.075 0.000 2.419 4 Y HA 0.418 4.969 4.550 0.001 0.000 0.328 4 Y C -0.209 175.768 175.900 0.129 0.000 1.162 4 Y CA -1.582 56.518 58.100 0.000 0.000 1.174 4 Y CB 1.333 39.486 38.460 -0.513 0.000 1.228 4 Y HN -0.093 nan 8.280 nan 0.000 0.473 5 E N 2.114 122.576 120.200 0.436 0.000 2.304 5 E HA 0.343 4.694 4.350 0.001 0.000 0.277 5 E C -1.580 175.260 176.600 0.400 0.000 0.898 5 E CA -0.844 55.779 56.400 0.372 0.000 0.764 5 E CB 1.328 31.149 29.700 0.201 0.000 1.216 5 E HN 0.572 nan 8.360 nan 0.000 0.419 6 K N 3.490 124.077 120.400 0.312 0.000 2.110 6 K HA 0.573 4.894 4.320 0.001 0.000 0.263 6 K C -0.437 176.225 176.600 0.105 0.000 0.975 6 K CA -0.592 55.788 56.287 0.155 0.000 0.895 6 K CB 1.357 33.830 32.500 -0.045 0.000 1.060 6 K HN 0.428 nan 8.250 nan 0.000 0.448 7 I N 1.560 122.179 120.570 0.082 0.000 2.499 7 I HA 0.072 4.243 4.170 0.001 0.000 0.288 7 I C -0.949 175.220 176.117 0.088 0.000 1.048 7 I CA -0.846 60.511 61.300 0.094 0.000 1.062 7 I CB 2.042 40.087 38.000 0.076 0.000 1.238 7 I HN 0.536 nan 8.210 nan 0.000 0.426 8 D N 4.890 125.355 120.400 0.108 0.000 2.365 8 D HA 0.207 4.848 4.640 0.001 0.000 0.237 8 D C 1.193 177.580 176.300 0.145 0.000 1.190 8 D CA -0.103 53.947 54.000 0.083 0.000 0.867 8 D CB 1.734 42.559 40.800 0.042 0.000 1.050 8 D HN 0.717 nan 8.370 nan 0.000 0.491 9 G N 2.385 111.258 108.800 0.122 0.000 2.448 9 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 9 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 9 G C 1.481 176.466 174.900 0.141 0.000 1.127 9 G CA 1.008 46.202 45.100 0.157 0.000 0.766 9 G HN 0.560 nan 8.290 nan 0.000 0.552 10 S N 0.566 116.304 115.700 0.063 0.000 2.440 10 S HA -0.064 4.406 4.470 0.001 0.000 0.238 10 S C 1.872 176.457 174.600 -0.025 0.000 1.010 10 S CA 1.276 59.486 58.200 0.017 0.000 0.972 10 S CB -0.200 62.999 63.200 -0.003 0.000 0.774 10 S HN 0.466 nan 8.310 nan 0.000 0.501 11 K N 0.093 120.451 120.400 -0.070 0.000 2.525 11 K HA 0.169 4.490 4.320 0.001 0.000 0.192 11 K C -0.643 175.631 176.600 -0.543 0.000 1.029 11 K CA 0.350 56.455 56.287 -0.303 0.000 1.029 11 K CB -0.033 32.218 32.500 -0.416 0.000 0.814 11 K HN 0.521 nan 8.250 nan 0.000 0.503 12 Y N -1.109 119.190 120.300 -0.001 0.000 2.605 12 Y HA 0.296 4.847 4.550 0.001 0.000 0.343 12 Y C 1.119 177.004 175.900 -0.025 0.000 1.036 12 Y CA -1.261 56.836 58.100 -0.005 0.000 1.065 12 Y CB 1.262 39.729 38.460 0.012 0.000 1.288 12 Y HN -0.336 nan 8.280 nan 0.000 0.481 13 R N 0.413 120.998 120.500 0.140 0.000 2.036 13 R HA 0.170 4.510 4.340 0.001 0.000 0.216 13 R C -0.492 175.825 176.300 0.030 0.000 1.241 13 R CA 0.610 56.739 56.100 0.048 0.000 0.964 13 R CB -0.140 30.168 30.300 0.012 0.000 0.828 13 R HN 0.644 nan 8.270 nan 0.000 0.468 14 N N 0.391 119.106 118.700 0.024 0.000 2.456 14 N HA 0.338 5.079 4.740 0.001 0.000 0.296 14 N C -0.993 174.512 175.510 -0.008 0.000 1.102 14 N CA -0.250 52.784 53.050 -0.027 0.000 0.924 14 N CB 1.909 40.444 38.487 0.079 0.000 1.186 14 N HN 0.235 nan 8.380 nan 0.000 0.492 15 I N 1.060 121.518 120.570 -0.188 0.000 2.499 15 I HA 0.408 4.578 4.170 0.001 0.000 0.288 15 I C -1.088 174.867 176.117 -0.270 0.000 1.048 15 I CA -0.712 60.516 61.300 -0.119 0.000 1.062 15 I CB 1.413 39.305 38.000 -0.180 0.000 1.238 15 I HN 0.280 nan 8.210 nan 0.000 0.426 16 W N 4.916 126.217 121.300 0.003 0.000 2.781 16 W HA 0.712 5.373 4.660 0.001 0.000 0.345 16 W C -0.933 175.539 176.519 -0.078 0.000 1.085 16 W CA -0.802 56.529 57.345 -0.023 0.000 1.198 16 W CB 1.514 31.003 29.460 0.048 0.000 1.423 16 W HN -0.034 nan 8.180 nan 0.000 0.532 17 V N 2.682 122.681 119.914 0.142 0.000 2.540 17 V HA 0.619 4.740 4.120 0.001 0.000 0.302 17 V C -0.828 175.305 176.094 0.065 0.000 1.035 17 V CA -1.171 61.146 62.300 0.029 0.000 0.873 17 V CB 1.423 33.212 31.823 -0.056 0.000 0.992 17 V HN 0.385 nan 8.190 nan 0.000 0.428 18 V N 3.688 123.620 119.914 0.030 0.000 2.628 18 V HA 0.908 5.028 4.120 0.001 0.000 0.306 18 V C 0.692 176.813 176.094 0.046 0.000 1.045 18 V CA 0.217 62.543 62.300 0.043 0.000 0.905 18 V CB 1.916 33.764 31.823 0.042 0.000 0.997 18 V HN 1.005 nan 8.190 nan 0.000 0.436 19 G N 3.384 112.220 108.800 0.060 0.000 2.588 19 G HA2 0.267 4.228 3.960 0.001 0.000 0.278 19 G HA3 0.267 4.228 3.960 0.001 0.000 0.278 19 G C -0.599 174.351 174.900 0.083 0.000 1.307 19 G CA -0.573 44.574 45.100 0.079 0.000 1.016 19 G HN 0.808 nan 8.290 nan 0.000 0.503 20 D N -0.483 119.981 120.400 0.106 0.000 2.586 20 D HA 0.014 4.654 4.640 0.001 0.000 0.234 20 D C 1.259 177.576 176.300 0.029 0.000 1.132 20 D CA 0.349 54.385 54.000 0.060 0.000 0.860 20 D CB 1.113 42.007 40.800 0.157 0.000 1.159 20 D HN 0.171 nan 8.370 nan 0.000 0.490 21 L N 2.135 123.320 121.223 -0.063 0.000 2.221 21 L HA -0.004 4.337 4.340 0.001 0.000 0.202 21 L C 0.515 177.393 176.870 0.013 0.000 1.074 21 L CA 0.028 54.861 54.840 -0.012 0.000 0.795 21 L CB -0.126 41.937 42.059 0.006 0.000 0.960 21 L HN 0.587 nan 8.230 nan 0.000 0.458 22 H N 0.585 119.638 119.070 -0.029 0.000 2.415 22 H HA -0.175 4.382 4.556 0.001 0.000 0.323 22 H C 1.362 176.632 175.328 -0.097 0.000 1.035 22 H CA 0.777 56.775 56.048 -0.084 0.000 1.098 22 H CB -1.542 28.172 29.762 -0.080 0.000 1.575 22 H HN 0.609 nan 8.280 nan 0.000 0.387 23 G N -0.517 108.254 108.800 -0.050 0.000 2.168 23 G HA2 -0.346 3.614 3.960 0.001 0.000 0.257 23 G HA3 -0.346 3.614 3.960 0.001 0.000 0.257 23 G C 0.688 175.583 174.900 -0.009 0.000 0.997 23 G CA 0.361 45.409 45.100 -0.087 0.000 0.708 23 G HN 0.674 nan 8.290 nan 0.000 0.520 24 C N 0.788 120.102 119.300 0.024 0.000 2.687 24 C HA 0.412 4.873 4.460 0.001 0.000 0.490 24 C C 1.737 176.747 174.990 0.032 0.000 1.265 24 C CA -0.264 58.771 59.018 0.028 0.000 1.569 24 C CB -2.047 25.709 27.740 0.025 0.000 2.080 24 C HN 0.501 nan 8.230 nan 0.000 0.618 25 Y N 1.974 122.232 120.300 -0.071 0.000 2.114 25 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 25 Y C 2.398 178.256 175.900 -0.070 0.000 1.143 25 Y CA 2.386 60.439 58.100 -0.079 0.000 1.135 25 Y CB -0.358 38.051 38.460 -0.085 0.000 0.980 25 Y HN 0.400 nan 8.280 nan 0.000 0.499 26 T N 0.903 115.416 114.554 -0.069 0.000 2.746 26 T HA -0.219 4.131 4.350 0.001 0.000 0.267 26 T C 1.797 176.390 174.700 -0.178 0.000 1.039 26 T CA 1.433 63.441 62.100 -0.152 0.000 1.142 26 T CB -0.507 68.348 68.868 -0.021 0.000 0.866 26 T HN 0.393 nan 8.240 nan 0.000 0.444 27 N N 1.327 119.958 118.700 -0.116 0.000 2.069 27 N HA -0.064 4.677 4.740 0.001 0.000 0.191 27 N C 1.873 177.292 175.510 -0.152 0.000 1.031 27 N CA 1.096 54.084 53.050 -0.103 0.000 0.852 27 N CB -0.588 37.865 38.487 -0.057 0.000 1.018 27 N HN 0.342 nan 8.380 nan 0.000 0.423 28 L N 0.111 121.221 121.223 -0.188 0.000 1.994 28 L HA -0.157 4.184 4.340 0.001 0.000 0.208 28 L C 2.132 178.821 176.870 -0.302 0.000 1.071 28 L CA 1.222 55.929 54.840 -0.222 0.000 0.745 28 L CB -0.315 41.618 42.059 -0.210 0.000 0.892 28 L HN 0.181 nan 8.230 nan 0.000 0.431 29 M N -0.203 119.149 119.600 -0.414 0.000 2.108 29 M HA -0.227 4.253 4.480 0.001 0.000 0.261 29 M C 1.922 178.060 176.300 -0.269 0.000 1.066 29 M CA 1.565 56.627 55.300 -0.396 0.000 1.107 29 M CB -1.851 30.455 32.600 -0.490 0.000 1.356 29 M HN 0.312 nan 8.290 nan 0.000 0.406 30 N N 0.237 118.806 118.700 -0.219 0.000 2.244 30 N HA -0.103 4.638 4.740 0.001 0.000 0.183 30 N C 1.699 177.110 175.510 -0.165 0.000 1.016 30 N CA 0.846 53.799 53.050 -0.161 0.000 0.866 30 N CB -0.203 38.211 38.487 -0.121 0.000 0.980 30 N HN 0.244 nan 8.380 nan 0.000 0.430 31 K N 1.016 121.304 120.400 -0.188 0.000 2.025 31 K HA 0.059 4.380 4.320 0.001 0.000 0.207 31 K C 2.059 178.495 176.600 -0.273 0.000 1.049 31 K CA 0.478 56.642 56.287 -0.204 0.000 0.933 31 K CB -0.494 31.886 32.500 -0.199 0.000 0.714 31 K HN 0.215 nan 8.250 nan 0.000 0.438 32 L N 1.123 122.157 121.223 -0.315 0.000 2.079 32 L HA -0.228 4.113 4.340 0.001 0.000 0.210 32 L C 1.929 178.668 176.870 -0.218 0.000 1.081 32 L CA 1.162 55.789 54.840 -0.355 0.000 0.752 32 L CB -0.429 41.369 42.059 -0.436 0.000 0.896 32 L HN 0.126 nan 8.230 nan 0.000 0.433 33 D N -0.588 119.701 120.400 -0.185 0.000 2.117 33 D HA -0.129 4.512 4.640 0.001 0.000 0.198 33 D C 2.189 178.422 176.300 -0.112 0.000 0.982 33 D CA 1.684 55.606 54.000 -0.129 0.000 0.828 33 D CB -0.208 40.522 40.800 -0.117 0.000 0.967 33 D HN 0.256 nan 8.370 nan 0.000 0.464 34 T N 1.866 116.345 114.554 -0.126 0.000 2.720 34 T HA -0.117 4.234 4.350 0.001 0.000 0.268 34 T C 2.118 176.759 174.700 -0.098 0.000 1.037 34 T CA 1.021 63.060 62.100 -0.101 0.000 1.144 34 T CB -0.241 68.566 68.868 -0.101 0.000 0.864 34 T HN 0.382 nan 8.240 nan 0.000 0.444 35 I N -1.165 119.304 120.570 -0.169 0.000 3.251 35 I HA 0.404 4.575 4.170 0.001 0.000 0.277 35 I C 1.460 177.544 176.117 -0.055 0.000 1.268 35 I CA 0.406 61.605 61.300 -0.168 0.000 1.449 35 I CB -0.619 37.049 38.000 -0.553 0.000 1.083 35 I HN 0.323 nan 8.210 nan 0.000 0.464 36 G N 1.976 110.742 108.800 -0.056 0.000 2.171 36 G HA2 -0.314 3.647 3.960 0.001 0.000 0.238 36 G HA3 -0.314 3.647 3.960 0.001 0.000 0.238 36 G C -0.084 174.829 174.900 0.022 0.000 1.039 36 G CA -0.056 45.040 45.100 -0.007 0.000 0.759 36 G HN 0.500 nan 8.290 nan 0.000 0.501 37 F N 1.442 121.280 119.950 -0.187 0.000 2.538 37 F HA 0.494 5.022 4.527 0.001 0.000 0.371 37 F C 0.312 176.013 175.800 -0.165 0.000 1.087 37 F CA -0.185 57.708 58.000 -0.178 0.000 1.250 37 F CB 0.982 39.792 39.000 -0.317 0.000 1.110 37 F HN 0.098 nan 8.300 nan 0.000 0.570 38 D N 5.616 125.679 120.400 -0.561 0.000 2.461 38 D HA 0.088 4.729 4.640 0.001 0.000 0.240 38 D C 0.534 176.459 176.300 -0.626 0.000 1.094 38 D CA -0.504 53.250 54.000 -0.410 0.000 0.868 38 D CB 0.274 40.926 40.800 -0.246 0.000 1.062 38 D HN 0.771 nan 8.370 nan 0.000 0.530 39 N N 2.262 120.659 118.700 -0.506 0.000 2.635 39 N HA -0.121 4.620 4.740 0.001 0.000 0.191 39 N C 0.626 176.010 175.510 -0.209 0.000 1.155 39 N CA 0.306 53.052 53.050 -0.508 0.000 0.927 39 N CB 0.278 38.123 38.487 -1.069 0.000 0.976 39 N HN 0.215 nan 8.380 nan 0.000 0.448 40 K N -0.134 120.169 120.400 -0.162 0.000 2.354 40 K HA 0.161 4.482 4.320 0.001 0.000 0.194 40 K C 1.091 177.681 176.600 -0.017 0.000 1.038 40 K CA 0.247 56.512 56.287 -0.037 0.000 1.052 40 K CB 0.550 33.024 32.500 -0.044 0.000 0.861 40 K HN 0.200 nan 8.250 nan 0.000 0.535 41 K N -0.139 120.214 120.400 -0.078 0.000 2.443 41 K HA 0.106 4.427 4.320 0.001 0.000 0.200 41 K C -0.049 176.566 176.600 0.026 0.000 1.278 41 K CA 0.069 56.337 56.287 -0.031 0.000 0.925 41 K CB 0.686 33.143 32.500 -0.071 0.000 1.225 41 K HN -0.033 nan 8.250 nan 0.000 0.514 42 D N 0.943 121.225 120.400 -0.197 0.000 2.388 42 D HA 0.262 4.903 4.640 0.001 0.000 0.254 42 D C -0.650 175.628 176.300 -0.037 0.000 1.111 42 D CA -0.237 53.629 54.000 -0.224 0.000 0.993 42 D CB 1.580 41.983 40.800 -0.661 0.000 1.118 42 D HN -0.071 nan 8.370 nan 0.000 0.502 43 L N 1.053 122.328 121.223 0.086 0.000 2.386 43 L HA 0.453 4.794 4.340 0.001 0.000 0.271 43 L C -1.465 175.658 176.870 0.422 0.000 0.993 43 L CA -0.714 54.172 54.840 0.078 0.000 0.819 43 L CB 1.888 43.533 42.059 -0.690 0.000 1.294 43 L HN 0.132 nan 8.230 nan 0.000 0.414 44 L N 5.948 127.420 121.223 0.414 0.000 2.343 44 L HA 0.539 4.880 4.340 0.001 0.000 0.278 44 L C -0.838 175.965 176.870 -0.111 0.000 0.996 44 L CA -0.522 54.452 54.840 0.223 0.000 0.831 44 L CB 1.712 43.883 42.059 0.187 0.000 1.232 44 L HN 0.602 nan 8.230 nan 0.000 0.413 45 I N 3.305 123.792 120.570 -0.139 0.000 2.392 45 I HA 0.285 4.456 4.170 0.001 0.000 0.295 45 I C 0.181 176.132 176.117 -0.277 0.000 0.985 45 I CA -0.147 60.996 61.300 -0.262 0.000 1.221 45 I CB 2.023 39.919 38.000 -0.173 0.000 1.366 45 I HN 0.516 nan 8.210 nan 0.000 0.467 46 S N 4.401 119.864 115.700 -0.395 0.000 2.503 46 S HA 0.355 4.826 4.470 0.001 0.000 0.301 46 S C 0.508 175.053 174.600 -0.092 0.000 1.087 46 S CA -0.798 57.261 58.200 -0.234 0.000 1.042 46 S CB 1.870 64.892 63.200 -0.297 0.000 1.043 46 S HN 0.494 nan 8.310 nan 0.000 0.489 47 V N 1.904 121.825 119.914 0.013 0.000 3.573 47 V HA 0.567 4.688 4.120 0.001 0.000 0.270 47 V C 1.193 177.409 176.094 0.204 0.000 1.221 47 V CA 0.698 63.062 62.300 0.107 0.000 1.163 47 V CB -1.628 30.274 31.823 0.132 0.000 0.847 47 V HN 1.582 nan 8.190 nan 0.000 0.468 48 G N 0.202 109.056 108.800 0.090 0.000 2.627 48 G HA2 -0.056 3.905 3.960 0.001 0.000 0.214 48 G HA3 -0.056 3.905 3.960 0.001 0.000 0.214 48 G C -0.369 174.499 174.900 -0.053 0.000 1.331 48 G CA -0.192 44.914 45.100 0.011 0.000 0.891 48 G HN 0.948 nan 8.290 nan 0.000 0.539 49 D N -1.267 119.004 120.400 -0.215 0.000 2.848 49 D HA -0.128 4.513 4.640 0.001 0.000 0.245 49 D C 1.494 177.549 176.300 -0.408 0.000 1.122 49 D CA 1.224 55.021 54.000 -0.339 0.000 0.769 49 D CB -1.112 39.488 40.800 -0.332 0.000 1.025 49 D HN 0.762 nan 8.370 nan 0.000 0.423 50 L N -1.181 119.936 121.223 -0.177 0.000 2.375 50 L HA 0.104 4.445 4.340 0.001 0.000 0.215 50 L C 1.368 178.160 176.870 -0.130 0.000 1.108 50 L CA 0.382 55.157 54.840 -0.108 0.000 0.830 50 L CB -0.050 42.003 42.059 -0.010 0.000 0.959 50 L HN 0.262 nan 8.230 nan 0.000 0.457 51 V N -4.837 115.032 119.914 -0.075 0.000 3.155 51 V HA 0.697 4.817 4.120 0.001 0.000 0.313 51 V C -1.424 174.780 176.094 0.184 0.000 1.162 51 V CA -0.965 61.313 62.300 -0.036 0.000 1.048 51 V CB 1.955 33.840 31.823 0.103 0.000 1.092 51 V HN 0.154 nan 8.190 nan 0.000 0.447 52 D N 0.042 120.526 120.400 0.139 0.000 10.671 52 D HA -0.066 4.575 4.640 0.001 0.000 0.320 52 D C 0.615 176.985 176.300 0.117 0.000 3.127 52 D CA 0.645 54.847 54.000 0.336 0.000 2.772 52 D CB -0.317 40.813 40.800 0.549 0.000 1.214 52 D HN 1.038 nan 8.370 nan 0.000 0.940 53 R N -1.199 119.374 120.500 0.123 0.000 3.986 53 R HA -0.233 4.108 4.340 0.001 0.000 0.379 53 R C 1.227 177.533 176.300 0.009 0.000 0.669 53 R CA 2.193 58.313 56.100 0.033 0.000 1.661 53 R CB -1.599 28.650 30.300 -0.086 0.000 2.089 53 R HN 0.585 nan 8.270 nan 0.000 0.432 54 G N -1.194 107.598 108.800 -0.015 0.000 2.508 54 G HA2 0.503 4.464 3.960 0.001 0.000 0.278 54 G HA3 0.503 4.464 3.960 0.001 0.000 0.278 54 G C 0.763 175.632 174.900 -0.051 0.000 1.389 54 G CA 0.202 45.287 45.100 -0.025 0.000 1.050 54 G HN 0.284 nan 8.290 nan 0.000 0.522 55 A N -1.394 121.398 122.820 -0.047 0.000 1.993 55 A HA 0.307 4.628 4.320 0.001 0.000 0.207 55 A C 1.223 178.762 177.584 -0.075 0.000 1.224 55 A CA 0.456 52.469 52.037 -0.040 0.000 0.749 55 A CB 0.208 19.201 19.000 -0.012 0.000 0.884 55 A HN 0.558 nan 8.150 nan 0.000 0.467 56 E N 1.353 121.502 120.200 -0.085 0.000 2.427 56 E HA 0.168 4.518 4.350 0.001 0.000 0.259 56 E C 0.004 176.473 176.600 -0.218 0.000 1.267 56 E CA -0.511 55.823 56.400 -0.110 0.000 1.425 56 E CB 0.155 29.849 29.700 -0.011 0.000 1.482 56 E HN 0.419 nan 8.360 nan 0.000 0.460 57 N N 0.335 118.800 118.700 -0.391 0.000 2.058 57 N HA -0.139 4.602 4.740 0.001 0.000 0.191 57 N C 1.741 176.957 175.510 -0.489 0.000 1.037 57 N CA 1.165 53.801 53.050 -0.690 0.000 0.848 57 N CB 0.041 37.494 38.487 -1.724 0.000 1.021 57 N HN 0.151 nan 8.380 nan 0.000 0.422 58 V N 1.863 121.593 119.914 -0.308 0.000 2.407 58 V HA -0.184 3.937 4.120 0.001 0.000 0.248 58 V C 1.974 177.972 176.094 -0.160 0.000 1.055 58 V CA 1.595 63.838 62.300 -0.095 0.000 1.049 58 V CB -0.600 31.243 31.823 0.033 0.000 0.662 58 V HN 0.208 nan 8.190 nan 0.000 0.455 59 E N -0.608 119.430 120.200 -0.271 0.000 2.110 59 E HA -0.181 4.169 4.350 0.001 0.000 0.193 59 E C 2.166 178.558 176.600 -0.347 0.000 0.988 59 E CA 1.730 57.840 56.400 -0.484 0.000 0.804 59 E CB -0.543 28.603 29.700 -0.924 0.000 0.745 59 E HN 0.585 nan 8.360 nan 0.000 0.458 60 C N -0.113 119.072 119.300 -0.191 0.000 2.466 60 C HA 0.041 4.502 4.460 0.001 0.000 0.278 60 C C 2.463 177.365 174.990 -0.146 0.000 1.288 60 C CA -0.002 58.958 59.018 -0.097 0.000 1.722 60 C CB -0.692 27.005 27.740 -0.072 0.000 2.017 60 C HN 0.392 nan 8.230 nan 0.000 0.488 61 L N 1.551 122.705 121.223 -0.115 0.000 2.083 61 L HA -0.107 4.234 4.340 0.001 0.000 0.209 61 L C 2.415 179.248 176.870 -0.063 0.000 1.083 61 L CA 1.932 56.741 54.840 -0.052 0.000 0.752 61 L CB -0.905 41.164 42.059 0.017 0.000 0.899 61 L HN 0.409 nan 8.230 nan 0.000 0.433 62 E N -0.774 119.383 120.200 -0.071 0.000 2.265 62 E HA -0.222 4.128 4.350 0.001 0.000 0.196 62 E C 2.191 178.770 176.600 -0.035 0.000 0.996 62 E CA 0.729 57.097 56.400 -0.053 0.000 0.832 62 E CB -0.151 29.539 29.700 -0.017 0.000 0.756 62 E HN 0.596 nan 8.360 nan 0.000 0.491 63 L N 1.116 122.265 121.223 -0.124 0.000 2.127 63 L HA -0.192 4.148 4.340 0.001 0.000 0.211 63 L C 2.512 179.231 176.870 -0.252 0.000 1.089 63 L CA 1.058 55.689 54.840 -0.348 0.000 0.757 63 L CB -0.660 40.573 42.059 -1.377 0.000 0.899 63 L HN 0.403 nan 8.230 nan 0.000 0.434 64 I N -4.169 116.353 120.570 -0.080 0.000 3.241 64 I HA -0.151 4.020 4.170 0.001 0.000 0.280 64 I C 1.910 178.006 176.117 -0.035 0.000 1.320 64 I CA 0.933 62.313 61.300 0.135 0.000 1.413 64 I CB -0.523 37.543 38.000 0.110 0.000 1.060 64 I HN 0.027 nan 8.210 nan 0.000 0.500 65 T N 0.869 115.286 114.554 -0.228 0.000 3.043 65 T HA 0.192 4.543 4.350 0.001 0.000 0.263 65 T C 0.339 174.697 174.700 -0.570 0.000 1.094 65 T CA 0.506 62.334 62.100 -0.454 0.000 1.127 65 T CB -0.206 68.245 68.868 -0.696 0.000 0.905 65 T HN 0.242 nan 8.240 nan 0.000 0.490 66 F N 0.803 120.642 119.950 -0.185 0.000 2.399 66 F HA 0.382 4.910 4.527 0.001 0.000 0.334 66 F C -1.609 174.050 175.800 -0.234 0.000 1.097 66 F CA -2.772 55.080 58.000 -0.247 0.000 1.076 66 F CB 0.661 39.306 39.000 -0.593 0.000 1.162 66 F HN -0.179 nan 8.300 nan 0.000 0.495 67 P HA -0.150 nan 4.420 nan 0.000 0.220 67 P C 1.168 178.627 177.300 0.267 0.000 1.148 67 P CA 1.235 64.456 63.100 0.202 0.000 0.803 67 P CB -0.014 31.853 31.700 0.278 0.000 0.782 68 W N -2.538 118.971 121.300 0.349 0.000 3.256 68 W HA 0.294 4.954 4.660 0.001 0.000 0.269 68 W C -0.457 176.266 176.519 0.340 0.000 1.310 68 W CA -0.337 57.207 57.345 0.332 0.000 1.673 68 W CB -0.979 28.708 29.460 0.379 0.000 1.115 68 W HN -0.100 nan 8.180 nan 0.000 0.686 69 F N 2.975 122.717 119.950 -0.345 0.000 2.403 69 F HA 0.553 5.081 4.527 0.001 0.000 0.355 69 F C -0.410 175.301 175.800 -0.150 0.000 1.119 69 F CA -1.370 56.431 58.000 -0.331 0.000 1.007 69 F CB 0.793 39.407 39.000 -0.644 0.000 1.194 69 F HN -0.385 nan 8.300 nan 0.000 0.443 70 R N 4.412 124.620 120.500 -0.487 0.000 2.275 70 R HA 0.722 5.063 4.340 0.001 0.000 0.326 70 R C -0.952 175.061 176.300 -0.479 0.000 0.973 70 R CA -0.420 55.480 56.100 -0.333 0.000 0.854 70 R CB 1.091 31.282 30.300 -0.182 0.000 1.156 70 R HN 0.659 nan 8.270 nan 0.000 0.487 71 A N 2.400 125.003 122.820 -0.361 0.000 2.311 71 A HA 0.711 5.031 4.320 0.001 0.000 0.334 71 A C -0.866 176.660 177.584 -0.098 0.000 1.139 71 A CA -0.637 51.242 52.037 -0.264 0.000 0.830 71 A CB 1.547 20.485 19.000 -0.102 0.000 1.234 71 A HN 0.470 nan 8.150 nan 0.000 0.483 72 V N 1.255 121.132 119.914 -0.061 0.000 2.732 72 V HA 0.458 4.578 4.120 0.001 0.000 0.310 72 V C 0.557 176.642 176.094 -0.015 0.000 1.053 72 V CA -0.862 61.430 62.300 -0.014 0.000 0.957 72 V CB 1.653 33.488 31.823 0.020 0.000 1.018 72 V HN 0.996 nan 8.190 nan 0.000 0.452 73 R N 2.516 123.000 120.500 -0.027 0.000 2.442 73 R HA 0.478 4.818 4.340 0.001 0.000 0.291 73 R C 0.078 176.297 176.300 -0.136 0.000 1.069 73 R CA 0.274 56.332 56.100 -0.070 0.000 1.022 73 R CB 0.689 30.947 30.300 -0.070 0.000 0.976 73 R HN 0.870 nan 8.270 nan 0.000 0.443 74 G N 1.718 110.361 108.800 -0.263 0.000 2.552 74 G HA2 0.039 4.000 3.960 0.001 0.000 0.324 74 G HA3 0.039 4.000 3.960 0.001 0.000 0.324 74 G C 0.512 175.099 174.900 -0.521 0.000 1.217 74 G CA -0.743 43.960 45.100 -0.662 0.000 0.989 74 G HN 0.837 nan 8.290 nan 0.000 0.490 75 N N -0.891 117.390 118.700 -0.699 0.000 2.381 75 N HA -0.145 4.596 4.740 0.001 0.000 0.182 75 N C 1.207 176.463 175.510 -0.422 0.000 1.025 75 N CA 1.123 53.799 53.050 -0.623 0.000 0.888 75 N CB -0.350 37.321 38.487 -1.359 0.000 0.965 75 N HN 0.643 nan 8.380 nan 0.000 0.438 76 H N 0.443 119.348 119.070 -0.275 0.000 2.403 76 H HA 0.055 4.612 4.556 0.001 0.000 0.298 76 H C 1.224 176.500 175.328 -0.087 0.000 1.059 76 H CA 1.113 57.128 56.048 -0.055 0.000 1.363 76 H CB 0.405 30.230 29.762 0.105 0.000 1.410 76 H HN 0.281 nan 8.280 nan 0.000 0.528 77 E N 0.821 120.996 120.200 -0.042 0.000 2.077 77 E HA -0.179 4.172 4.350 0.001 0.000 0.193 77 E C 2.320 178.825 176.600 -0.158 0.000 0.989 77 E CA 0.904 57.255 56.400 -0.081 0.000 0.800 77 E CB -0.043 29.607 29.700 -0.083 0.000 0.746 77 E HN 0.240 nan 8.360 nan 0.000 0.452 78 Q N -0.121 119.589 119.800 -0.150 0.000 2.084 78 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 78 Q C 1.956 177.869 176.000 -0.144 0.000 0.978 78 Q CA 1.587 57.319 55.803 -0.119 0.000 0.844 78 Q CB -0.098 28.609 28.738 -0.051 0.000 0.898 78 Q HN 0.320 nan 8.270 nan 0.000 0.426 79 M N -0.949 118.551 119.600 -0.166 0.000 2.229 79 M HA -0.137 4.344 4.480 0.001 0.000 0.264 79 M C 2.195 178.105 176.300 -0.649 0.000 1.063 79 M CA 1.430 56.607 55.300 -0.205 0.000 1.114 79 M CB -0.249 32.280 32.600 -0.119 0.000 1.387 79 M HN 0.406 nan 8.290 nan 0.000 0.420 80 M N 0.646 119.676 119.600 -0.950 0.000 2.099 80 M HA -0.185 4.295 4.480 0.001 0.000 0.262 80 M C 1.934 177.682 176.300 -0.921 0.000 1.067 80 M CA 1.813 56.135 55.300 -1.631 0.000 1.124 80 M CB -0.107 31.942 32.600 -0.918 0.000 1.353 80 M HN 0.176 nan 8.290 nan 0.000 0.410 81 I N 0.712 120.991 120.570 -0.485 0.000 2.179 81 I HA -0.322 3.849 4.170 0.001 0.000 0.242 81 I C 1.756 177.732 176.117 -0.234 0.000 1.088 81 I CA 1.367 62.493 61.300 -0.290 0.000 1.357 81 I CB -0.695 37.199 38.000 -0.177 0.000 1.051 81 I HN 0.313 nan 8.210 nan 0.000 0.409 82 D N 0.811 121.090 120.400 -0.202 0.000 2.178 82 D HA -0.107 4.534 4.640 0.001 0.000 0.202 82 D C 2.198 178.440 176.300 -0.098 0.000 0.974 82 D CA 1.446 55.385 54.000 -0.103 0.000 0.841 82 D CB -0.502 40.279 40.800 -0.031 0.000 0.953 82 D HN 0.397 nan 8.370 nan 0.000 0.478 83 G N 0.609 109.293 108.800 -0.194 0.000 2.402 83 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 83 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 83 G C 1.525 176.397 174.900 -0.047 0.000 1.162 83 G CA 0.129 45.199 45.100 -0.052 0.000 0.777 83 G HN 0.273 nan 8.290 nan 0.000 0.539 84 L N 1.228 122.318 121.223 -0.221 0.000 2.591 84 L HA 0.205 4.545 4.340 0.001 0.000 0.228 84 L C 0.915 177.737 176.870 -0.080 0.000 1.133 84 L CA -0.391 54.348 54.840 -0.169 0.000 0.880 84 L CB 0.047 41.919 42.059 -0.313 0.000 1.033 84 L HN 0.039 nan 8.230 nan 0.000 0.450 85 S N -0.443 115.220 115.700 -0.061 0.000 2.669 85 S HA 0.089 4.560 4.470 0.001 0.000 0.270 85 S C 1.183 175.784 174.600 0.002 0.000 1.225 85 S CA -0.629 57.557 58.200 -0.024 0.000 0.991 85 S CB 1.241 64.426 63.200 -0.025 0.000 0.987 85 S HN 0.233 nan 8.310 nan 0.000 0.552 86 E N 0.373 120.578 120.200 0.008 0.000 2.279 86 E HA -0.209 4.142 4.350 0.001 0.000 0.205 86 E C 0.182 176.794 176.600 0.020 0.000 1.028 86 E CA 1.059 57.468 56.400 0.015 0.000 0.830 86 E CB 0.054 29.762 29.700 0.013 0.000 0.736 86 E HN 0.152 nan 8.360 nan 0.000 0.478 87 R N 0.476 120.987 120.500 0.018 0.000 2.265 87 R HA 0.199 4.539 4.340 0.001 0.000 0.319 87 R C 0.055 176.377 176.300 0.037 0.000 1.006 87 R CA -0.284 55.829 56.100 0.023 0.000 0.880 87 R CB 1.370 31.679 30.300 0.016 0.000 1.077 87 R HN 0.049 nan 8.270 nan 0.000 0.454 88 G N 3.514 112.342 108.800 0.047 0.000 2.852 88 G HA2 -0.056 3.905 3.960 0.001 0.000 0.280 88 G HA3 -0.056 3.905 3.960 0.001 0.000 0.280 88 G C 0.385 175.334 174.900 0.082 0.000 0.731 88 G CA -0.297 44.846 45.100 0.071 0.000 2.037 88 G HN 0.495 nan 8.290 nan 0.000 0.560 89 N N 1.417 120.175 118.700 0.096 0.000 2.276 89 N HA -0.043 4.697 4.740 0.001 0.000 0.212 89 N C 2.397 178.034 175.510 0.212 0.000 1.127 89 N CA 0.294 53.420 53.050 0.126 0.000 0.834 89 N CB 0.984 39.533 38.487 0.103 0.000 1.014 89 N HN 0.476 nan 8.380 nan 0.000 0.491 90 V N -0.434 119.613 119.914 0.222 0.000 2.287 90 V HA -0.295 3.825 4.120 0.001 0.000 0.248 90 V C 1.934 178.169 176.094 0.236 0.000 1.053 90 V CA 1.491 63.980 62.300 0.315 0.000 1.027 90 V CB -0.582 31.386 31.823 0.241 0.000 0.646 90 V HN 0.200 nan 8.190 nan 0.000 0.447 91 N N 0.882 119.669 118.700 0.145 0.000 2.049 91 N HA -0.333 4.408 4.740 0.001 0.000 0.198 91 N C 1.933 177.558 175.510 0.192 0.000 1.030 91 N CA 2.694 55.811 53.050 0.111 0.000 0.870 91 N CB -0.890 37.649 38.487 0.086 0.000 1.045 91 N HN 0.775 nan 8.380 nan 0.000 0.434 92 H N -0.107 119.043 119.070 0.133 0.000 2.353 92 H HA -0.141 4.416 4.556 0.001 0.000 0.300 92 H C 1.884 177.369 175.328 0.262 0.000 1.090 92 H CA 1.721 57.865 56.048 0.160 0.000 1.327 92 H CB -0.530 29.314 29.762 0.137 0.000 1.383 92 H HN 0.372 nan 8.280 nan 0.000 0.508 93 W N 1.185 122.497 121.300 0.019 0.000 2.355 93 W HA -0.138 4.522 4.660 0.001 0.000 0.309 93 W C 2.020 178.563 176.519 0.039 0.000 1.206 93 W CA 1.620 58.954 57.345 -0.019 0.000 1.284 93 W CB -0.854 28.632 29.460 0.044 0.000 1.145 93 W HN 0.270 nan 8.180 nan 0.000 0.502 94 L N 0.142 121.384 121.223 0.032 0.000 2.042 94 L HA -0.259 4.081 4.340 0.001 0.000 0.210 94 L C 2.529 179.382 176.870 -0.029 0.000 1.076 94 L CA 1.297 56.059 54.840 -0.129 0.000 0.749 94 L CB -1.201 40.772 42.059 -0.142 0.000 0.893 94 L HN -0.029 nan 8.230 nan 0.000 0.432 95 L N -0.210 121.038 121.223 0.041 0.000 2.353 95 L HA -0.158 4.182 4.340 0.001 0.000 0.220 95 L C 1.358 178.281 176.870 0.087 0.000 1.133 95 L CA 0.796 55.676 54.840 0.067 0.000 0.798 95 L CB -0.366 41.759 42.059 0.111 0.000 0.922 95 L HN 0.395 nan 8.230 nan 0.000 0.445 96 N N -0.141 118.618 118.700 0.099 0.000 2.273 96 N HA 0.129 4.870 4.740 0.001 0.000 0.231 96 N C 0.926 176.600 175.510 0.272 0.000 1.134 96 N CA 0.814 53.976 53.050 0.186 0.000 0.856 96 N CB 1.242 39.808 38.487 0.131 0.000 1.068 96 N HN 0.319 nan 8.380 nan 0.000 0.510 97 G N 0.183 109.069 108.800 0.143 0.000 2.130 97 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 97 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 97 G C 0.888 175.873 174.900 0.142 0.000 0.999 97 G CA -0.012 45.180 45.100 0.154 0.000 0.686 97 G HN 0.422 nan 8.290 nan 0.000 0.515 98 G N 0.206 108.845 108.800 -0.269 0.000 2.920 98 G HA2 0.376 4.337 3.960 0.001 0.000 0.208 98 G HA3 0.376 4.337 3.960 0.001 0.000 0.208 98 G C 1.613 175.998 174.900 -0.858 0.000 1.159 98 G CA 1.263 45.726 45.100 -1.062 0.000 0.784 98 G HN 1.279 nan 8.290 nan 0.000 0.535 99 G N 1.465 110.088 108.800 -0.294 0.000 2.475 99 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 99 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 99 G C 1.610 176.486 174.900 -0.039 0.000 1.125 99 G CA 1.047 46.085 45.100 -0.105 0.000 0.755 99 G HN 0.648 nan 8.290 nan 0.000 0.565 100 W N 0.364 121.667 121.300 0.005 0.000 2.325 100 W HA -0.129 4.531 4.660 0.001 0.000 0.299 100 W C 1.859 178.402 176.519 0.040 0.000 1.215 100 W CA 0.703 58.068 57.345 0.032 0.000 1.244 100 W CB -1.354 28.135 29.460 0.049 0.000 1.140 100 W HN 0.191 nan 8.180 nan 0.000 0.523 101 F N 1.716 120.950 119.950 -1.194 0.000 2.095 101 F HA -0.123 4.405 4.527 0.001 0.000 0.298 101 F C 1.792 177.206 175.800 -0.643 0.000 1.104 101 F CA 1.672 58.974 58.000 -1.162 0.000 1.232 101 F CB -0.953 37.158 39.000 -1.481 0.000 0.987 101 F HN -0.268 nan 8.300 nan 0.000 0.475 102 F N 0.221 119.992 119.950 -0.298 0.000 2.795 102 F HA 0.086 4.614 4.527 0.001 0.000 0.303 102 F C 1.265 176.962 175.800 -0.172 0.000 1.186 102 F CA 0.296 58.166 58.000 -0.217 0.000 1.415 102 F CB -0.705 38.240 39.000 -0.091 0.000 1.106 102 F HN 0.041 nan 8.300 nan 0.000 0.558 103 N N 0.300 118.972 118.700 -0.048 0.000 2.238 103 N HA 0.235 4.975 4.740 0.001 0.000 0.235 103 N C -0.222 175.264 175.510 -0.040 0.000 1.209 103 N CA 0.149 53.194 53.050 -0.008 0.000 0.879 103 N CB 0.953 39.468 38.487 0.046 0.000 1.136 103 N HN 0.227 nan 8.380 nan 0.000 0.517 104 L N 0.955 122.100 121.223 -0.129 0.000 2.360 104 L HA 0.293 4.634 4.340 0.001 0.000 0.271 104 L C 0.529 177.332 176.870 -0.112 0.000 1.057 104 L CA -0.970 53.806 54.840 -0.106 0.000 0.803 104 L CB 0.935 42.900 42.059 -0.156 0.000 1.207 104 L HN 0.097 nan 8.230 nan 0.000 0.445 105 D N -0.821 119.536 120.400 -0.071 0.000 2.380 105 D HA -0.029 4.612 4.640 0.001 0.000 0.254 105 D C 1.007 177.319 176.300 0.021 0.000 1.288 105 D CA 0.073 54.026 54.000 -0.078 0.000 1.008 105 D CB 0.342 41.096 40.800 -0.077 0.000 1.099 105 D HN 0.420 nan 8.370 nan 0.000 0.537 106 Y N -0.426 119.834 120.300 -0.067 0.000 2.070 106 Y HA -0.262 4.288 4.550 0.001 0.000 0.280 106 Y C 2.171 178.038 175.900 -0.056 0.000 1.148 106 Y CA 1.012 59.075 58.100 -0.062 0.000 1.125 106 Y CB -0.152 38.286 38.460 -0.037 0.000 0.975 106 Y HN 0.353 nan 8.280 nan 0.000 0.492 107 D N 0.477 120.965 120.400 0.147 0.000 2.120 107 D HA -0.202 4.438 4.640 0.001 0.000 0.191 107 D C 1.875 178.199 176.300 0.041 0.000 0.994 107 D CA 1.630 55.672 54.000 0.070 0.000 0.838 107 D CB -0.424 40.406 40.800 0.051 0.000 0.976 107 D HN 0.319 nan 8.370 nan 0.000 0.447 108 K N 0.575 120.992 120.400 0.028 0.000 2.160 108 K HA -0.203 4.118 4.320 0.001 0.000 0.206 108 K C 2.125 178.732 176.600 0.012 0.000 1.047 108 K CA 1.005 57.309 56.287 0.028 0.000 0.930 108 K CB -0.152 32.365 32.500 0.028 0.000 0.720 108 K HN 0.277 nan 8.250 nan 0.000 0.450 109 E N 1.092 121.251 120.200 -0.067 0.000 2.106 109 E HA -0.164 4.187 4.350 0.001 0.000 0.192 109 E C 1.906 178.505 176.600 -0.002 0.000 0.984 109 E CA 0.827 57.108 56.400 -0.197 0.000 0.806 109 E CB 0.044 29.549 29.700 -0.324 0.000 0.750 109 E HN 0.281 nan 8.360 nan 0.000 0.458 110 I N 0.606 121.187 120.570 0.018 0.000 2.353 110 I HA -0.199 3.972 4.170 0.001 0.000 0.248 110 I C 2.411 178.566 176.117 0.063 0.000 1.119 110 I CA 0.270 61.592 61.300 0.038 0.000 1.417 110 I CB -0.106 37.899 38.000 0.008 0.000 1.078 110 I HN 0.253 nan 8.210 nan 0.000 0.421 111 L N 1.291 122.552 121.223 0.064 0.000 2.056 111 L HA -0.087 4.253 4.340 0.001 0.000 0.207 111 L C 2.536 179.478 176.870 0.119 0.000 1.078 111 L CA 2.093 56.975 54.840 0.071 0.000 0.749 111 L CB -0.768 41.325 42.059 0.056 0.000 0.901 111 L HN 0.150 nan 8.230 nan 0.000 0.433 112 A N -0.597 122.336 122.820 0.188 0.000 1.902 112 A HA -0.253 4.068 4.320 0.001 0.000 0.217 112 A C 2.463 180.216 177.584 0.281 0.000 1.181 112 A CA 1.929 54.153 52.037 0.312 0.000 0.623 112 A CB -0.615 18.686 19.000 0.502 0.000 0.818 112 A HN 0.499 nan 8.150 nan 0.000 0.443 113 K N -0.498 120.065 120.400 0.272 0.000 2.148 113 K HA -0.016 4.304 4.320 0.001 0.000 0.204 113 K C 2.072 178.732 176.600 0.100 0.000 1.050 113 K CA 0.985 57.371 56.287 0.165 0.000 0.942 113 K CB -0.239 32.361 32.500 0.167 0.000 0.724 113 K HN 0.405 nan 8.250 nan 0.000 0.446 114 A N 0.878 123.755 122.820 0.095 0.000 1.897 114 A HA -0.058 4.262 4.320 0.001 0.000 0.215 114 A C 1.989 179.632 177.584 0.099 0.000 1.181 114 A CA 0.910 52.991 52.037 0.073 0.000 0.620 114 A CB -0.420 18.607 19.000 0.044 0.000 0.821 114 A HN 0.255 nan 8.150 nan 0.000 0.443 115 L N -0.719 120.560 121.223 0.093 0.000 2.093 115 L HA -0.158 4.183 4.340 0.001 0.000 0.208 115 L C 3.056 179.969 176.870 0.072 0.000 1.085 115 L CA 0.893 55.777 54.840 0.074 0.000 0.755 115 L CB -0.516 41.591 42.059 0.081 0.000 0.904 115 L HN 0.435 nan 8.230 nan 0.000 0.435 116 A N -0.466 122.403 122.820 0.082 0.000 1.902 116 A HA -0.301 4.019 4.320 0.001 0.000 0.217 116 A C 2.102 179.699 177.584 0.022 0.000 1.181 116 A CA 1.939 53.990 52.037 0.024 0.000 0.623 116 A CB -0.795 18.181 19.000 -0.040 0.000 0.818 116 A HN 0.488 nan 8.150 nan 0.000 0.443 117 H N 0.077 119.128 119.070 -0.031 0.000 2.319 117 H HA -0.076 4.481 4.556 0.001 0.000 0.299 117 H C 1.937 177.251 175.328 -0.023 0.000 1.092 117 H CA 2.277 58.307 56.048 -0.030 0.000 1.302 117 H CB -0.094 29.656 29.762 -0.019 0.000 1.373 117 H HN 0.452 nan 8.280 nan 0.000 0.497 118 K N -0.380 120.021 120.400 0.001 0.000 2.147 118 K HA -0.041 4.280 4.320 0.001 0.000 0.205 118 K C 2.320 178.879 176.600 -0.068 0.000 1.049 118 K CA 0.762 57.017 56.287 -0.054 0.000 0.936 118 K CB -0.042 32.456 32.500 -0.003 0.000 0.722 118 K HN 0.363 nan 8.250 nan 0.000 0.446 119 A N 1.570 124.363 122.820 -0.045 0.000 1.972 119 A HA -0.200 4.121 4.320 0.001 0.000 0.219 119 A C 1.662 179.202 177.584 -0.072 0.000 1.169 119 A CA 1.793 53.806 52.037 -0.040 0.000 0.635 119 A CB -0.362 18.622 19.000 -0.026 0.000 0.810 119 A HN 0.237 nan 8.150 nan 0.000 0.446 120 D N -0.479 119.852 120.400 -0.115 0.000 2.378 120 D HA -0.019 4.622 4.640 0.001 0.000 0.227 120 D C 1.362 177.589 176.300 -0.121 0.000 1.012 120 D CA 0.632 54.556 54.000 -0.126 0.000 0.905 120 D CB -0.105 40.600 40.800 -0.158 0.000 0.895 120 D HN 0.627 nan 8.370 nan 0.000 0.532 121 E N -0.899 119.234 120.200 -0.111 0.000 2.481 121 E HA 0.146 4.496 4.350 0.001 0.000 0.198 121 E C 0.198 176.775 176.600 -0.038 0.000 1.027 121 E CA -0.213 56.138 56.400 -0.082 0.000 0.900 121 E CB 0.673 30.321 29.700 -0.087 0.000 0.993 121 E HN 0.308 nan 8.360 nan 0.000 0.482 122 L N 3.321 124.524 121.223 -0.032 0.000 2.439 122 L HA 0.204 4.545 4.340 0.001 0.000 0.269 122 L C -1.864 175.008 176.870 0.005 0.000 1.179 122 L CA -1.820 53.013 54.840 -0.011 0.000 0.828 122 L CB 0.007 42.057 42.059 -0.015 0.000 1.106 122 L HN -0.100 nan 8.230 nan 0.000 0.467 123 P HA 0.104 nan 4.420 nan 0.000 0.276 123 P C 0.254 177.569 177.300 0.025 0.000 1.261 123 P CA -0.388 62.744 63.100 0.053 0.000 0.800 123 P CB 1.343 33.088 31.700 0.074 0.000 1.066 124 L N -0.363 120.872 121.223 0.019 0.000 2.408 124 L HA 0.274 4.615 4.340 0.001 0.000 0.215 124 L C 0.857 177.723 176.870 -0.006 0.000 1.081 124 L CA 0.596 55.424 54.840 -0.021 0.000 0.840 124 L CB 0.077 42.091 42.059 -0.074 0.000 1.002 124 L HN 0.278 nan 8.230 nan 0.000 0.468 125 I N -0.406 120.144 120.570 -0.033 0.000 2.619 125 I HA 0.331 4.502 4.170 0.001 0.000 0.292 125 I C -0.987 175.177 176.117 0.078 0.000 1.100 125 I CA -0.369 60.927 61.300 -0.007 0.000 1.043 125 I CB 2.996 40.879 38.000 -0.195 0.000 1.239 125 I HN -0.179 nan 8.210 nan 0.000 0.420 126 I N 4.682 125.309 120.570 0.094 0.000 2.436 126 I HA 0.318 4.489 4.170 0.001 0.000 0.289 126 I C -0.401 175.780 176.117 0.107 0.000 1.010 126 I CA -0.431 60.939 61.300 0.115 0.000 1.098 126 I CB 2.017 40.041 38.000 0.040 0.000 1.266 126 I HN 0.592 nan 8.210 nan 0.000 0.434 127 E N 7.345 127.663 120.200 0.197 0.000 2.133 127 E HA 0.355 4.706 4.350 0.001 0.000 0.274 127 E C -1.732 174.913 176.600 0.075 0.000 0.930 127 E CA -0.657 55.822 56.400 0.132 0.000 0.770 127 E CB 1.701 31.602 29.700 0.335 0.000 1.104 127 E HN 0.372 nan 8.360 nan 0.000 0.403 128 L N 6.138 127.376 121.223 0.025 0.000 2.325 128 L HA 0.456 4.797 4.340 0.001 0.000 0.281 128 L C -1.494 175.422 176.870 0.078 0.000 1.004 128 L CA -0.674 54.191 54.840 0.042 0.000 0.823 128 L CB 1.540 43.597 42.059 -0.003 0.000 1.236 128 L HN 0.353 nan 8.230 nan 0.000 0.415 129 V N 4.437 124.384 119.914 0.054 0.000 2.394 129 V HA 0.525 4.646 4.120 0.001 0.000 0.282 129 V C 0.185 176.320 176.094 0.069 0.000 1.031 129 V CA -0.235 62.093 62.300 0.048 0.000 0.881 129 V CB 1.541 33.370 31.823 0.009 0.000 0.982 129 V HN 0.889 nan 8.190 nan 0.000 0.451 130 S N 5.151 120.910 115.700 0.100 0.000 2.720 130 S HA 0.428 4.899 4.470 0.001 0.000 0.278 130 S C -0.325 174.315 174.600 0.067 0.000 1.172 130 S CA -0.778 57.473 58.200 0.085 0.000 1.019 130 S CB 0.487 63.743 63.200 0.092 0.000 1.049 130 S HN 0.717 nan 8.310 nan 0.000 0.483 131 K N 3.243 123.661 120.400 0.029 0.000 3.257 131 K HA -0.193 4.128 4.320 0.001 0.000 0.270 131 K C -0.101 176.500 176.600 0.001 0.000 0.984 131 K CA 1.157 57.452 56.287 0.012 0.000 0.739 131 K CB -1.873 30.634 32.500 0.012 0.000 1.351 131 K HN 1.053 nan 8.250 nan 0.000 0.463 132 D N -1.051 119.346 120.400 -0.006 0.000 2.870 132 D HA -0.163 4.478 4.640 0.001 0.000 0.228 132 D C -0.575 175.697 176.300 -0.046 0.000 1.147 132 D CA 1.690 55.676 54.000 -0.023 0.000 0.757 132 D CB -0.133 40.653 40.800 -0.022 0.000 1.091 132 D HN 0.409 nan 8.370 nan 0.000 0.429 133 K N 0.130 120.501 120.400 -0.048 0.000 2.422 133 K HA 0.574 4.894 4.320 0.001 0.000 0.251 133 K C -0.841 175.658 176.600 -0.168 0.000 0.933 133 K CA -0.799 55.402 56.287 -0.143 0.000 0.798 133 K CB 1.583 34.002 32.500 -0.135 0.000 1.238 133 K HN 0.007 nan 8.250 nan 0.000 0.428 134 K N 2.826 123.037 120.400 -0.314 0.000 2.358 134 K HA 0.385 4.705 4.320 0.001 0.000 0.260 134 K C -1.429 174.864 176.600 -0.511 0.000 0.956 134 K CA -0.497 55.625 56.287 -0.276 0.000 0.834 134 K CB 0.594 32.974 32.500 -0.202 0.000 1.102 134 K HN 0.481 nan 8.250 nan 0.000 0.431 135 Y N 2.260 122.380 120.300 -0.300 0.000 2.360 135 Y HA 0.443 4.994 4.550 0.001 0.000 0.337 135 Y C -0.362 175.254 175.900 -0.473 0.000 1.039 135 Y CA -0.995 56.871 58.100 -0.390 0.000 1.109 135 Y CB 1.966 40.265 38.460 -0.269 0.000 1.201 135 Y HN 0.126 nan 8.280 nan 0.000 0.458 136 V N 5.453 125.026 119.914 -0.570 0.000 2.448 136 V HA 0.422 4.543 4.120 0.001 0.000 0.295 136 V C -0.596 175.316 176.094 -0.304 0.000 1.025 136 V CA -0.747 61.225 62.300 -0.547 0.000 0.859 136 V CB 1.389 32.582 31.823 -1.050 0.000 0.988 136 V HN 0.510 nan 8.190 nan 0.000 0.431 137 I N 4.802 125.298 120.570 -0.123 0.000 2.378 137 I HA 0.626 4.797 4.170 0.001 0.000 0.291 137 I C -0.147 176.024 176.117 0.090 0.000 0.992 137 I CA 0.228 61.493 61.300 -0.059 0.000 1.154 137 I CB 1.560 39.524 38.000 -0.061 0.000 1.315 137 I HN 0.577 nan 8.210 nan 0.000 0.448 138 C N 3.037 122.476 119.300 0.231 0.000 3.080 138 C HA 0.332 4.793 4.460 0.001 0.000 0.307 138 C C 1.540 176.723 174.990 0.322 0.000 1.311 138 C CA -0.524 58.687 59.018 0.322 0.000 1.533 138 C CB 1.659 29.687 27.740 0.481 0.000 1.970 138 C HN 0.925 nan 8.230 nan 0.000 0.467 139 H N 0.852 119.996 119.070 0.123 0.000 2.299 139 H HA 0.038 4.594 4.556 0.001 0.000 0.302 139 H C 1.690 177.077 175.328 0.098 0.000 1.078 139 H CA 2.897 58.987 56.048 0.071 0.000 1.323 139 H CB 0.189 29.919 29.762 -0.054 0.000 1.381 139 H HN 0.702 nan 8.280 nan 0.000 0.498 140 A N -1.565 121.144 122.820 -0.184 0.000 1.999 140 A HA 0.278 4.599 4.320 0.001 0.000 0.200 140 A C -0.114 177.170 177.584 -0.501 0.000 1.363 140 A CA 0.678 52.543 52.037 -0.286 0.000 0.844 140 A CB 0.496 19.255 19.000 -0.402 0.000 0.954 140 A HN 0.524 nan 8.150 nan 0.000 0.481 141 D N -4.066 116.012 120.400 -0.538 0.000 2.755 141 D HA 0.328 4.968 4.640 0.001 0.000 0.277 141 D C -1.962 174.191 176.300 -0.246 0.000 1.261 141 D CA -0.366 53.097 54.000 -0.894 0.000 0.759 141 D CB 0.522 41.012 40.800 -0.517 0.000 1.279 141 D HN 0.022 nan 8.370 nan 0.000 0.420 142 Y N 1.983 122.181 120.300 -0.171 0.000 2.555 142 Y HA 0.443 4.994 4.550 0.001 0.000 0.326 142 Y C -2.008 173.853 175.900 -0.065 0.000 0.984 142 Y CA -2.155 55.993 58.100 0.079 0.000 1.298 142 Y CB 1.875 40.551 38.460 0.360 0.000 1.094 142 Y HN 0.098 nan 8.280 nan 0.000 0.500 143 P HA 0.051 nan 4.420 nan 0.000 0.262 143 P C -1.073 175.838 177.300 -0.650 0.000 1.647 143 P CA 1.088 63.872 63.100 -0.527 0.000 0.865 143 P CB -0.795 30.555 31.700 -0.583 0.000 1.834 144 F N -0.957 118.952 119.950 -0.069 0.000 2.645 144 F HA 0.237 4.765 4.527 0.001 0.000 0.310 144 F C 1.178 177.054 175.800 0.127 0.000 1.102 144 F CA -0.997 57.028 58.000 0.042 0.000 0.952 144 F CB 1.760 40.822 39.000 0.105 0.000 1.326 144 F HN -0.283 nan 8.300 nan 0.000 0.456 145 D N 0.459 121.054 120.400 0.325 0.000 2.317 145 D HA -0.050 4.591 4.640 0.001 0.000 0.211 145 D C 0.062 176.489 176.300 0.211 0.000 0.966 145 D CA 1.163 55.280 54.000 0.195 0.000 0.876 145 D CB 0.509 41.388 40.800 0.132 0.000 0.927 145 D HN 0.501 nan 8.370 nan 0.000 0.519 146 E N -0.258 120.110 120.200 0.281 0.000 2.256 146 E HA 0.147 4.497 4.350 0.001 0.000 0.268 146 E C -1.545 175.309 176.600 0.423 0.000 0.877 146 E CA -0.769 55.793 56.400 0.270 0.000 0.757 146 E CB 1.632 31.416 29.700 0.140 0.000 1.183 146 E HN -0.118 nan 8.360 nan 0.000 0.418 147 Y N 3.224 123.696 120.300 0.287 0.000 2.308 147 Y HA 0.402 4.953 4.550 0.001 0.000 0.329 147 Y C -0.843 175.171 175.900 0.190 0.000 1.111 147 Y CA -0.306 57.924 58.100 0.217 0.000 1.179 147 Y CB 1.235 39.758 38.460 0.104 0.000 1.201 147 Y HN 0.573 nan 8.280 nan 0.000 0.483 148 E N 6.733 126.531 120.200 -0.671 0.000 2.287 148 E HA 0.168 4.519 4.350 0.001 0.000 0.274 148 E C -1.736 174.405 176.600 -0.766 0.000 0.896 148 E CA -0.935 55.126 56.400 -0.565 0.000 0.788 148 E CB 0.897 30.469 29.700 -0.212 0.000 1.244 148 E HN 0.682 nan 8.360 nan 0.000 0.408 149 F N 3.894 123.370 119.950 -0.790 0.000 2.604 149 F HA 0.180 4.708 4.527 0.001 0.000 0.393 149 F C 1.378 176.715 175.800 -0.772 0.000 1.043 149 F CA 2.324 59.979 58.000 -0.575 0.000 1.227 149 F CB 0.454 39.353 39.000 -0.167 0.000 1.016 149 F HN 0.772 nan 8.300 nan 0.000 0.556 150 G N 4.198 111.565 108.800 -2.388 0.000 2.179 150 G HA2 -0.367 3.594 3.960 0.001 0.000 0.260 150 G HA3 -0.367 3.594 3.960 0.001 0.000 0.260 150 G C 0.549 175.022 174.900 -0.712 0.000 0.977 150 G CA 0.231 44.402 45.100 -1.548 0.000 0.641 150 G HN 0.845 nan 8.290 nan 0.000 0.533 151 K N 2.204 122.291 120.400 -0.522 0.000 2.472 151 K HA 0.284 4.605 4.320 0.001 0.000 0.280 151 K C -1.693 175.035 176.600 0.213 0.000 1.028 151 K CA -0.929 55.320 56.287 -0.063 0.000 1.045 151 K CB 0.528 33.038 32.500 0.016 0.000 0.902 151 K HN 0.152 nan 8.250 nan 0.000 0.478 152 P HA -0.064 nan 4.420 nan 0.000 0.264 152 P C -0.710 176.766 177.300 0.293 0.000 1.193 152 P CA -0.135 63.098 63.100 0.222 0.000 0.763 152 P CB 0.730 32.503 31.700 0.122 0.000 0.810 153 V N -0.534 119.478 119.914 0.163 0.000 3.102 153 V HA 0.499 4.620 4.120 0.001 0.000 0.312 153 V C -0.238 175.680 176.094 -0.293 0.000 1.135 153 V CA -1.126 61.167 62.300 -0.012 0.000 1.022 153 V CB 2.165 33.931 31.823 -0.095 0.000 1.056 153 V HN 0.375 nan 8.190 nan 0.000 0.436 154 D N 0.875 121.068 120.400 -0.344 0.000 2.344 154 D HA 0.155 4.795 4.640 0.001 0.000 0.253 154 D C 1.066 177.210 176.300 -0.260 0.000 1.255 154 D CA 0.136 53.936 54.000 -0.334 0.000 0.894 154 D CB 0.589 41.225 40.800 -0.273 0.000 1.067 154 D HN 0.691 nan 8.370 nan 0.000 0.492 155 H N 2.902 121.866 119.070 -0.176 0.000 2.387 155 H HA -0.173 4.384 4.556 0.001 0.000 0.299 155 H C 1.595 176.881 175.328 -0.071 0.000 1.099 155 H CA 1.283 57.230 56.048 -0.167 0.000 1.315 155 H CB -0.096 29.546 29.762 -0.200 0.000 1.380 155 H HN 0.487 nan 8.280 nan 0.000 0.513 156 Q N 0.751 120.594 119.800 0.071 0.000 2.096 156 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 156 Q C 2.102 178.181 176.000 0.131 0.000 0.982 156 Q CA 1.399 57.276 55.803 0.123 0.000 0.850 156 Q CB 0.093 28.827 28.738 -0.006 0.000 0.901 156 Q HN 0.283 nan 8.270 nan 0.000 0.422 157 Q N -0.794 118.998 119.800 -0.014 0.000 2.230 157 Q HA -0.016 4.325 4.340 0.001 0.000 0.202 157 Q C 2.151 178.102 176.000 -0.082 0.000 0.963 157 Q CA 1.036 56.803 55.803 -0.059 0.000 0.866 157 Q CB -0.051 28.585 28.738 -0.170 0.000 0.931 157 Q HN 0.321 nan 8.270 nan 0.000 0.452 158 V N 1.685 121.549 119.914 -0.083 0.000 2.515 158 V HA -0.187 3.934 4.120 0.001 0.000 0.250 158 V C 2.124 178.188 176.094 -0.050 0.000 1.058 158 V CA 1.712 63.966 62.300 -0.078 0.000 1.064 158 V CB -0.473 31.323 31.823 -0.045 0.000 0.675 158 V HN 0.436 nan 8.190 nan 0.000 0.461 159 I N -6.138 114.416 120.570 -0.027 0.000 4.018 159 I HA 0.184 4.354 4.170 0.001 0.000 0.337 159 I C 1.713 177.613 176.117 -0.362 0.000 1.327 159 I CA 0.318 61.551 61.300 -0.113 0.000 1.100 159 I CB 0.049 37.956 38.000 -0.154 0.000 1.025 159 I HN 0.202 nan 8.210 nan 0.000 0.396 160 W N 0.722 121.897 121.300 -0.209 0.000 3.097 160 W HA 0.298 4.959 4.660 0.001 0.000 0.245 160 W C 0.711 177.195 176.519 -0.059 0.000 1.120 160 W CA -0.279 56.961 57.345 -0.176 0.000 1.468 160 W CB 0.070 29.510 29.460 -0.033 0.000 0.851 160 W HN -0.056 nan 8.180 nan 0.000 0.692 161 N N 1.928 120.704 118.700 0.126 0.000 2.359 161 N HA -0.033 4.708 4.740 0.001 0.000 0.261 161 N C 0.689 176.260 175.510 0.102 0.000 1.267 161 N CA 0.876 53.970 53.050 0.073 0.000 0.864 161 N CB 0.505 38.965 38.487 -0.046 0.000 1.063 161 N HN 0.085 nan 8.380 nan 0.000 0.474 162 R N 2.045 122.608 120.500 0.105 0.000 2.509 162 R HA 0.100 4.440 4.340 0.001 0.000 0.297 162 R C 0.949 177.243 176.300 -0.010 0.000 0.951 162 R CA -0.215 55.930 56.100 0.074 0.000 1.103 162 R CB 0.314 30.667 30.300 0.089 0.000 1.283 162 R HN 0.649 nan 8.270 nan 0.000 0.534 163 E N 1.901 122.087 120.200 -0.023 0.000 2.077 163 E HA -0.185 4.166 4.350 0.001 0.000 0.193 163 E C 1.951 178.504 176.600 -0.079 0.000 0.989 163 E CA 1.078 57.447 56.400 -0.051 0.000 0.800 163 E CB 0.224 29.894 29.700 -0.049 0.000 0.746 163 E HN 0.159 nan 8.360 nan 0.000 0.452 164 R N 0.379 120.833 120.500 -0.076 0.000 2.073 164 R HA -0.164 4.177 4.340 0.001 0.000 0.234 164 R C 2.473 178.691 176.300 -0.136 0.000 1.134 164 R CA 1.428 57.483 56.100 -0.074 0.000 0.952 164 R CB -0.338 29.942 30.300 -0.034 0.000 0.850 164 R HN 0.225 nan 8.270 nan 0.000 0.433 165 I N 0.845 121.318 120.570 -0.162 0.000 2.286 165 I HA -0.200 3.970 4.170 0.001 0.000 0.248 165 I C 1.807 177.698 176.117 -0.377 0.000 1.115 165 I CA 1.568 62.624 61.300 -0.407 0.000 1.392 165 I CB -0.216 37.482 38.000 -0.503 0.000 1.065 165 I HN 0.078 nan 8.210 nan 0.000 0.418 166 S N 1.068 116.634 115.700 -0.224 0.000 2.356 166 S HA -0.162 4.309 4.470 0.001 0.000 0.223 166 S C 1.810 176.291 174.600 -0.199 0.000 1.032 166 S CA 1.506 59.598 58.200 -0.181 0.000 1.005 166 S CB -0.559 62.576 63.200 -0.108 0.000 0.867 166 S HN 0.543 nan 8.310 nan 0.000 0.449 167 N N 1.558 120.150 118.700 -0.181 0.000 2.069 167 N HA -0.031 4.710 4.740 0.001 0.000 0.191 167 N C 1.884 177.253 175.510 -0.235 0.000 1.031 167 N CA 1.199 54.153 53.050 -0.161 0.000 0.852 167 N CB -0.714 37.704 38.487 -0.115 0.000 1.018 167 N HN 0.237 nan 8.380 nan 0.000 0.423 168 S N 1.213 116.680 115.700 -0.387 0.000 2.370 168 S HA -0.124 4.346 4.470 0.001 0.000 0.226 168 S C 1.848 176.025 174.600 -0.704 0.000 1.033 168 S CA 0.997 58.810 58.200 -0.645 0.000 1.011 168 S CB -0.208 62.293 63.200 -1.165 0.000 0.852 168 S HN 0.445 nan 8.310 nan 0.000 0.457 169 Q N 0.720 120.141 119.800 -0.631 0.000 2.224 169 Q HA 0.034 4.375 4.340 0.001 0.000 0.203 169 Q C 1.207 177.132 176.000 -0.125 0.000 0.970 169 Q CA 0.687 56.317 55.803 -0.287 0.000 0.865 169 Q CB -0.167 28.459 28.738 -0.187 0.000 0.922 169 Q HN 0.420 nan 8.270 nan 0.000 0.445 170 N N -0.749 117.867 118.700 -0.141 0.000 2.467 170 N HA -0.008 4.733 4.740 0.001 0.000 0.184 170 N C 0.901 176.381 175.510 -0.050 0.000 1.106 170 N CA 1.073 54.078 53.050 -0.076 0.000 0.892 170 N CB 1.028 39.471 38.487 -0.074 0.000 0.969 170 N HN 0.409 nan 8.380 nan 0.000 0.454 171 G N 0.305 109.069 108.800 -0.059 0.000 2.184 171 G HA2 -0.200 3.761 3.960 0.001 0.000 0.206 171 G HA3 -0.200 3.761 3.960 0.001 0.000 0.206 171 G C -0.028 174.862 174.900 -0.016 0.000 0.995 171 G CA -0.463 44.630 45.100 -0.012 0.000 0.651 171 G HN 0.265 nan 8.290 nan 0.000 0.511 172 I N 2.097 122.635 120.570 -0.053 0.000 2.282 172 I HA 0.433 4.604 4.170 0.001 0.000 0.290 172 I C 0.070 176.161 176.117 -0.043 0.000 1.090 172 I CA -0.712 60.566 61.300 -0.037 0.000 1.231 172 I CB 1.224 39.198 38.000 -0.044 0.000 1.434 172 I HN -0.131 nan 8.210 nan 0.000 0.487 173 V N 6.815 126.734 119.914 0.008 0.000 2.459 173 V HA 0.503 4.624 4.120 0.001 0.000 0.295 173 V C -0.097 176.033 176.094 0.061 0.000 1.029 173 V CA -0.617 61.712 62.300 0.050 0.000 0.874 173 V CB 2.136 34.033 31.823 0.123 0.000 0.985 173 V HN 0.637 nan 8.190 nan 0.000 0.438 174 K N 3.066 123.509 120.400 0.072 0.000 2.542 174 K HA 0.401 4.722 4.320 0.001 0.000 0.259 174 K C -0.715 175.934 176.600 0.083 0.000 0.932 174 K CA -0.609 55.719 56.287 0.068 0.000 0.820 174 K CB 2.570 35.099 32.500 0.048 0.000 1.345 174 K HN 0.854 nan 8.250 nan 0.000 0.432 175 E N 3.819 124.067 120.200 0.081 0.000 2.371 175 E HA 0.203 4.554 4.350 0.001 0.000 0.257 175 E C -0.864 175.770 176.600 0.056 0.000 1.134 175 E CA -0.399 56.052 56.400 0.084 0.000 0.919 175 E CB 0.742 30.495 29.700 0.089 0.000 1.025 175 E HN 0.451 nan 8.360 nan 0.000 0.438 176 I N 3.096 123.680 120.570 0.023 0.000 2.362 176 I HA 0.248 4.418 4.170 0.001 0.000 0.289 176 I C 0.041 176.242 176.117 0.140 0.000 0.994 176 I CA -0.714 60.560 61.300 -0.043 0.000 1.158 176 I CB 1.564 39.229 38.000 -0.558 0.000 1.315 176 I HN 0.383 nan 8.210 nan 0.000 0.451 177 K N 3.652 124.156 120.400 0.174 0.000 2.126 177 K HA 0.573 4.894 4.320 0.001 0.000 0.257 177 K C 0.899 177.680 176.600 0.301 0.000 1.007 177 K CA 0.129 56.539 56.287 0.204 0.000 0.928 177 K CB 1.077 33.662 32.500 0.141 0.000 1.013 177 K HN 0.915 nan 8.250 nan 0.000 0.473 178 G N -0.394 108.558 108.800 0.253 0.000 2.238 178 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 178 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 178 G C -0.199 174.853 174.900 0.253 0.000 0.996 178 G CA -0.077 45.206 45.100 0.305 0.000 0.632 178 G HN 0.878 nan 8.290 nan 0.000 0.503 179 A N -0.524 122.371 122.820 0.125 0.000 2.587 179 A HA 0.702 5.023 4.320 0.001 0.000 0.293 179 A C 0.368 177.836 177.584 -0.194 0.000 1.087 179 A CA 0.531 52.431 52.037 -0.227 0.000 0.692 179 A CB 0.666 19.147 19.000 -0.866 0.000 1.291 179 A HN -0.047 nan 8.150 nan 0.000 0.407 180 D N 0.231 120.429 120.400 -0.336 0.000 2.120 180 D HA 0.054 4.695 4.640 0.001 0.000 0.202 180 D C 0.053 176.177 176.300 -0.293 0.000 0.972 180 D CA 1.871 55.695 54.000 -0.294 0.000 0.837 180 D CB 0.260 40.816 40.800 -0.406 0.000 0.989 180 D HN 0.530 nan 8.370 nan 0.000 0.469 181 T N 0.165 114.415 114.554 -0.507 0.000 2.952 181 T HA 0.426 4.776 4.350 0.001 0.000 0.305 181 T C -0.916 173.497 174.700 -0.478 0.000 1.064 181 T CA -0.613 61.293 62.100 -0.322 0.000 1.008 181 T CB 1.648 70.361 68.868 -0.260 0.000 1.078 181 T HN -0.238 nan 8.240 nan 0.000 0.459 182 F N 2.018 121.789 119.950 -0.298 0.000 2.469 182 F HA 0.693 5.220 4.527 0.001 0.000 0.332 182 F C 0.046 175.378 175.800 -0.780 0.000 1.103 182 F CA -1.169 56.511 58.000 -0.535 0.000 0.979 182 F CB 1.234 39.920 39.000 -0.522 0.000 1.137 182 F HN 0.319 nan 8.300 nan 0.000 0.463 183 I N 4.013 124.157 120.570 -0.710 0.000 2.418 183 I HA 0.452 4.622 4.170 0.001 0.000 0.287 183 I C -1.058 174.666 176.117 -0.655 0.000 1.008 183 I CA -0.419 60.521 61.300 -0.600 0.000 1.104 183 I CB 1.333 39.178 38.000 -0.259 0.000 1.264 183 I HN 0.410 nan 8.210 nan 0.000 0.438 184 F N 2.809 122.639 119.950 -0.200 0.000 2.611 184 F HA 0.810 5.338 4.527 0.001 0.000 0.324 184 F C 0.867 176.613 175.800 -0.089 0.000 1.061 184 F CA -0.656 57.242 58.000 -0.170 0.000 0.954 184 F CB 1.836 40.676 39.000 -0.266 0.000 1.301 184 F HN 0.453 nan 8.300 nan 0.000 0.482 185 G N -1.039 107.844 108.800 0.139 0.000 3.407 185 G HA2 0.361 4.322 3.960 0.001 0.000 0.187 185 G HA3 0.361 4.322 3.960 0.001 0.000 0.187 185 G C -0.103 174.833 174.900 0.060 0.000 1.262 185 G CA 0.477 45.634 45.100 0.095 0.000 0.808 185 G HN 0.876 nan 8.290 nan 0.000 0.687 186 H N -1.138 117.782 119.070 -0.250 0.000 5.124 186 H HA -0.214 4.343 4.556 0.001 0.000 0.068 186 H C 0.556 175.903 175.328 0.033 0.000 0.548 186 H CA 2.219 58.141 56.048 -0.211 0.000 1.054 186 H CB -1.431 28.034 29.762 -0.495 0.000 0.498 186 H HN 0.546 nan 8.280 nan 0.000 0.739 187 T N 4.063 118.615 114.554 -0.003 0.000 2.781 187 T HA 0.436 4.786 4.350 0.001 0.000 0.305 187 T C -2.602 172.106 174.700 0.014 0.000 1.001 187 T CA -0.825 61.235 62.100 -0.066 0.000 0.950 187 T CB 1.641 70.502 68.868 -0.012 0.000 0.955 187 T HN 0.208 nan 8.240 nan 0.000 0.471 188 P HA 0.431 nan 4.420 nan 0.000 0.268 188 P C -1.079 176.216 177.300 -0.009 0.000 1.205 188 P CA -0.162 62.934 63.100 -0.007 0.000 0.771 188 P CB 0.583 32.245 31.700 -0.064 0.000 0.858 189 A N 2.179 125.013 122.820 0.023 0.000 2.572 189 A HA 0.404 4.724 4.320 0.001 0.000 0.295 189 A C 0.970 178.572 177.584 0.030 0.000 1.072 189 A CA -0.567 51.485 52.037 0.026 0.000 0.691 189 A CB 0.689 19.727 19.000 0.063 0.000 1.291 189 A HN 0.275 nan 8.150 nan 0.000 0.404 190 V N 0.608 120.536 119.914 0.023 0.000 2.287 190 V HA -0.124 3.997 4.120 0.001 0.000 0.248 190 V C 0.995 177.114 176.094 0.042 0.000 1.053 190 V CA 2.151 64.470 62.300 0.032 0.000 1.027 190 V CB -0.786 31.054 31.823 0.027 0.000 0.646 190 V HN 0.750 nan 8.190 nan 0.000 0.447 191 K N -1.080 119.345 120.400 0.041 0.000 2.444 191 K HA 0.464 4.784 4.320 0.001 0.000 0.252 191 K C -2.837 173.795 176.600 0.052 0.000 0.993 191 K CA -2.106 54.206 56.287 0.042 0.000 0.847 191 K CB 1.795 34.311 32.500 0.028 0.000 1.340 191 K HN -0.064 nan 8.250 nan 0.000 0.446 192 P HA 0.072 nan 4.420 nan 0.000 0.265 192 P C -1.016 176.312 177.300 0.047 0.000 1.193 192 P CA 0.227 63.371 63.100 0.074 0.000 0.765 192 P CB 0.443 32.179 31.700 0.060 0.000 0.823 193 L N 2.725 124.001 121.223 0.089 0.000 2.333 193 L HA 0.624 4.965 4.340 0.001 0.000 0.269 193 L C 0.312 177.164 176.870 -0.030 0.000 1.010 193 L CA -0.784 54.034 54.840 -0.037 0.000 0.818 193 L CB 1.917 43.976 42.059 -0.001 0.000 1.306 193 L HN 0.247 nan 8.230 nan 0.000 0.430 194 K N 1.780 121.978 120.400 -0.335 0.000 2.507 194 K HA 0.591 4.912 4.320 0.001 0.000 0.251 194 K C -2.013 174.319 176.600 -0.447 0.000 0.943 194 K CA -0.438 55.740 56.287 -0.182 0.000 0.794 194 K CB 1.566 34.013 32.500 -0.087 0.000 1.188 194 K HN 0.353 nan 8.250 nan 0.000 0.428 195 F N 3.099 123.169 119.950 0.201 0.000 2.536 195 F HA 0.480 5.008 4.527 0.001 0.000 0.322 195 F C 0.701 176.587 175.800 0.144 0.000 1.144 195 F CA 0.130 58.222 58.000 0.153 0.000 0.924 195 F CB 1.772 40.869 39.000 0.160 0.000 1.181 195 F HN 0.891 nan 8.300 nan 0.000 0.438 196 A N 2.965 125.932 122.820 0.244 0.000 5.295 196 A HA -0.372 3.949 4.320 0.001 0.000 0.313 196 A C 1.153 178.827 177.584 0.150 0.000 1.912 196 A CA 1.656 53.796 52.037 0.171 0.000 0.714 196 A CB -1.396 17.709 19.000 0.175 0.000 1.319 196 A HN 1.114 nan 8.150 nan 0.000 0.375 197 N N 0.913 119.710 118.700 0.161 0.000 2.320 197 N HA 0.335 5.076 4.740 0.001 0.000 0.237 197 N C -0.252 175.376 175.510 0.195 0.000 1.129 197 N CA 0.564 53.706 53.050 0.153 0.000 0.854 197 N CB 0.363 38.947 38.487 0.161 0.000 1.083 197 N HN 0.687 nan 8.380 nan 0.000 0.504 198 Q N 0.608 120.538 119.800 0.218 0.000 2.316 198 Q HA 0.479 4.820 4.340 0.001 0.000 0.264 198 Q C -0.918 175.170 176.000 0.147 0.000 0.987 198 Q CA -0.162 55.755 55.803 0.189 0.000 0.852 198 Q CB 2.846 31.839 28.738 0.425 0.000 1.287 198 Q HN 0.283 nan 8.270 nan 0.000 0.448 199 M N 2.494 122.031 119.600 -0.105 0.000 2.321 199 M HA 0.491 4.972 4.480 0.001 0.000 0.315 199 M C -1.840 174.348 176.300 -0.186 0.000 1.052 199 M CA -0.722 54.560 55.300 -0.031 0.000 0.936 199 M CB 1.240 33.811 32.600 -0.048 0.000 1.639 199 M HN 0.659 nan 8.290 nan 0.000 0.433 200 Y N 5.349 125.741 120.300 0.153 0.000 2.334 200 Y HA 0.373 4.924 4.550 0.001 0.000 0.336 200 Y C 0.620 176.587 175.900 0.111 0.000 0.960 200 Y CA -0.734 57.478 58.100 0.186 0.000 1.164 200 Y CB 0.898 39.504 38.460 0.242 0.000 1.155 200 Y HN 0.663 nan 8.280 nan 0.000 0.478 201 I N -1.894 118.782 120.570 0.176 0.000 3.936 201 I HA 0.336 4.506 4.170 0.001 0.000 0.330 201 I C -0.140 176.051 176.117 0.124 0.000 1.509 201 I CA -0.172 61.203 61.300 0.125 0.000 1.126 201 I CB 0.534 38.577 38.000 0.073 0.000 1.115 201 I HN 0.337 nan 8.210 nan 0.000 0.424 202 D N 2.843 123.335 120.400 0.153 0.000 2.393 202 D HA 0.109 4.750 4.640 0.001 0.000 0.232 202 D C 1.025 177.391 176.300 0.110 0.000 1.192 202 D CA -0.002 54.077 54.000 0.131 0.000 0.882 202 D CB 1.126 42.009 40.800 0.138 0.000 1.038 202 D HN 0.353 nan 8.370 nan 0.000 0.499 203 T N 0.661 115.274 114.554 0.098 0.000 3.244 203 T HA 0.362 4.713 4.350 0.001 0.000 0.254 203 T C 1.253 176.008 174.700 0.091 0.000 1.024 203 T CA -0.190 61.961 62.100 0.084 0.000 0.920 203 T CB -0.184 68.730 68.868 0.076 0.000 1.042 203 T HN 0.537 nan 8.240 nan 0.000 0.572 204 G N 1.072 109.932 108.800 0.100 0.000 2.314 204 G HA2 -0.099 3.862 3.960 0.001 0.000 0.292 204 G HA3 -0.099 3.862 3.960 0.001 0.000 0.292 204 G C 1.005 176.007 174.900 0.170 0.000 1.059 204 G CA -0.036 45.141 45.100 0.129 0.000 0.982 204 G HN 0.905 nan 8.290 nan 0.000 0.505 205 A N -0.722 122.179 122.820 0.136 0.000 1.892 205 A HA 0.021 4.341 4.320 0.001 0.000 0.218 205 A C 2.601 180.248 177.584 0.104 0.000 1.188 205 A CA 2.679 54.779 52.037 0.106 0.000 0.631 205 A CB -0.411 18.637 19.000 0.081 0.000 0.822 205 A HN 1.619 nan 8.150 nan 0.000 0.447 206 V N -1.558 118.432 119.914 0.126 0.000 2.759 206 V HA -0.151 3.970 4.120 0.001 0.000 0.256 206 V C 2.000 178.150 176.094 0.093 0.000 1.080 206 V CA 2.274 64.627 62.300 0.089 0.000 1.101 206 V CB -0.544 31.320 31.823 0.069 0.000 0.698 206 V HN 0.581 nan 8.190 nan 0.000 0.477 207 F N 0.610 120.555 119.950 -0.008 0.000 2.147 207 F HA -0.036 4.492 4.527 0.001 0.000 0.291 207 F C 2.158 177.957 175.800 -0.002 0.000 1.093 207 F CA 1.767 59.761 58.000 -0.011 0.000 1.263 207 F CB -0.140 38.855 39.000 -0.010 0.000 1.036 207 F HN 0.389 nan 8.300 nan 0.000 0.481 208 C N -1.234 118.132 119.300 0.111 0.000 3.642 208 C HA 0.704 5.165 4.460 0.001 0.000 0.305 208 C C 1.575 176.575 174.990 0.017 0.000 1.492 208 C CA 0.015 59.037 59.018 0.008 0.000 1.809 208 C CB 0.077 27.913 27.740 0.161 0.000 2.639 208 C HN 0.903 nan 8.230 nan 0.000 0.672 209 G N 2.047 110.867 108.800 0.033 0.000 2.176 209 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 209 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 209 G C -0.247 174.670 174.900 0.028 0.000 0.979 209 G CA 0.403 45.514 45.100 0.018 0.000 0.641 209 G HN 0.722 nan 8.290 nan 0.000 0.530 210 N N 0.422 119.154 118.700 0.054 0.000 2.439 210 N HA 0.493 5.234 4.740 0.001 0.000 0.243 210 N C -0.312 175.229 175.510 0.051 0.000 1.088 210 N CA -0.457 52.622 53.050 0.048 0.000 0.940 210 N CB 0.579 39.103 38.487 0.062 0.000 1.180 210 N HN 0.344 nan 8.380 nan 0.000 0.505 211 L N 3.198 124.440 121.223 0.030 0.000 2.282 211 L HA 0.525 4.866 4.340 0.001 0.000 0.288 211 L C -0.289 176.596 176.870 0.025 0.000 1.033 211 L CA -0.160 54.697 54.840 0.029 0.000 0.807 211 L CB 1.290 43.351 42.059 0.003 0.000 1.209 211 L HN 0.389 nan 8.230 nan 0.000 0.423 212 T N 6.079 120.659 114.554 0.044 0.000 2.837 212 T HA 0.666 5.017 4.350 0.001 0.000 0.285 212 T C -0.694 174.041 174.700 0.057 0.000 0.984 212 T CA -0.191 61.940 62.100 0.052 0.000 1.049 212 T CB 0.854 69.763 68.868 0.067 0.000 0.947 212 T HN 0.338 nan 8.240 nan 0.000 0.472 213 L N 4.346 125.616 121.223 0.079 0.000 2.406 213 L HA 0.605 4.946 4.340 0.001 0.000 0.272 213 L C -0.390 176.646 176.870 0.275 0.000 0.980 213 L CA -0.612 54.313 54.840 0.141 0.000 0.831 213 L CB 1.583 43.666 42.059 0.040 0.000 1.253 213 L HN 0.641 nan 8.230 nan 0.000 0.406 214 I N -0.330 120.393 120.570 0.254 0.000 2.441 214 I HA 0.609 4.780 4.170 0.001 0.000 0.295 214 I C -0.536 175.623 176.117 0.070 0.000 0.994 214 I CA -0.759 60.642 61.300 0.168 0.000 1.144 214 I CB 1.756 39.779 38.000 0.037 0.000 1.314 214 I HN 0.652 nan 8.210 nan 0.000 0.445 215 Q N 4.237 123.881 119.800 -0.261 0.000 2.296 215 Q HA 0.362 4.703 4.340 0.001 0.000 0.257 215 Q C 0.241 175.930 176.000 -0.519 0.000 0.942 215 Q CA -0.636 54.660 55.803 -0.845 0.000 0.939 215 Q CB 1.834 29.680 28.738 -1.488 0.000 1.198 215 Q HN 0.842 nan 8.270 nan 0.000 0.429 216 V N 0.871 120.471 119.914 -0.524 0.000 3.643 216 V HA 0.274 4.395 4.120 0.001 0.000 0.280 216 V C -0.003 175.832 176.094 -0.431 0.000 1.351 216 V CA 0.100 62.081 62.300 -0.532 0.000 1.073 216 V CB 0.219 31.497 31.823 -0.908 0.000 0.863 216 V HN 0.777 nan 8.190 nan 0.000 0.436 217 Q N 0.133 119.693 119.800 -0.401 0.000 2.320 217 Q HA 0.578 4.919 4.340 0.001 0.000 0.272 217 Q C -0.506 175.336 176.000 -0.263 0.000 1.023 217 Q CA 0.266 55.913 55.803 -0.260 0.000 0.855 217 Q CB 1.969 30.597 28.738 -0.183 0.000 1.367 217 Q HN 0.947 nan 8.270 nan 0.000 0.406 218 G N 1.090 109.787 108.800 -0.172 0.000 2.440 218 G HA2 0.291 4.251 3.960 0.001 0.000 0.684 218 G HA3 0.291 4.251 3.960 0.001 0.000 0.684 218 G C -1.061 173.766 174.900 -0.122 0.000 1.309 218 G CA -0.491 44.529 45.100 -0.134 0.000 0.931 218 G HN 0.923 nan 8.290 nan 0.000 0.612 219 A N 0.018 122.796 122.820 -0.070 0.000 2.477 219 A HA 0.770 5.091 4.320 0.001 0.000 0.246 219 A C 1.265 178.818 177.584 -0.052 0.000 1.078 219 A CA 1.603 53.611 52.037 -0.049 0.000 0.770 219 A CB 0.575 19.563 19.000 -0.020 0.000 1.011 219 A HN 2.364 nan 8.150 nan 0.000 0.494 220 G N 0.669 109.439 108.800 -0.050 0.000 3.306 220 G HA2 0.701 4.662 3.960 0.001 0.000 0.202 220 G HA3 0.701 4.662 3.960 0.001 0.000 0.202 220 G C 0.648 175.552 174.900 0.006 0.000 1.673 220 G CA 0.406 45.486 45.100 -0.034 0.000 0.776 220 G HN 2.432 nan 8.290 nan 0.000 0.740 221 A N 0.000 122.823 122.820 0.004 0.000 2.254 221 A HA 0.000 4.321 4.320 0.001 0.000 0.244 221 A CA 0.000 52.045 52.037 0.013 0.000 0.836 221 A CB 0.000 19.003 19.000 0.006 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486