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 1smn_1_A DATA FIRST_RESID 5 DATA SEQUENCE SIDNcAVGcP TGGSSNVSIV RHAYTLNNNS TTKFANWVAY HITKDTPASG DATA SEQUENCE KTRNWKTDPA LNPADTLAPA DYTGANAALK VDRGHQAPLA SLAGVSDWES DATA SEQUENCE LNYLSNITPQ KSDLNQGAWA RLEDQERKLI DRADISSVYT VTGPLYERDM DATA SEQUENCE GKLPGTQKAH TIPSAYWKVI FINNSPAVNH YAAFLFDQNT PKGADFcQFR DATA SEQUENCE VTVDEIEKRT GLIIWAGLPD DVQASLKSKP GVLPELMGcK N 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.636 174.600 0.060 0.000 1.055 5 S CA 0.000 58.230 58.200 0.049 0.000 1.107 5 S CB 0.000 63.229 63.200 0.048 0.000 0.593 6 I N 2.369 122.968 120.570 0.049 0.000 2.336 6 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 6 I C -0.560 175.624 176.117 0.111 0.000 0.991 6 I CA -0.488 60.856 61.300 0.073 0.000 1.227 6 I CB 1.285 39.281 38.000 -0.007 0.000 1.366 6 I HN 0.181 nan 8.210 nan 0.000 0.466 7 D N 6.023 126.510 120.400 0.144 0.000 2.427 7 D HA 0.195 4.835 4.640 -0.000 0.000 0.226 7 D C 0.134 176.564 176.300 0.217 0.000 1.076 7 D CA -0.194 53.895 54.000 0.148 0.000 0.849 7 D CB 0.731 41.592 40.800 0.102 0.000 1.052 7 D HN 0.343 nan 8.370 nan 0.000 0.515 8 N N 2.395 121.246 118.700 0.251 0.000 2.270 8 N HA 0.048 4.788 4.740 -0.000 0.000 0.198 8 N C 0.536 176.261 175.510 0.358 0.000 1.117 8 N CA 0.013 53.270 53.050 0.345 0.000 0.845 8 N CB 0.458 39.161 38.487 0.360 0.000 0.980 8 N HN 0.407 nan 8.380 nan 0.000 0.486 9 c N -1.112 117.615 118.600 0.212 0.000 2.937 9 c HA 0.500 5.070 4.570 -0.000 0.000 0.426 9 c C 1.879 175.880 174.090 -0.149 0.000 1.321 9 c CA 0.317 56.713 56.329 0.113 0.000 2.082 9 c CB -0.068 42.505 42.510 0.105 0.000 2.834 9 c HN 0.455 nan 8.230 nan 0.000 0.593 10 A N 0.823 123.503 122.820 -0.233 0.000 2.066 10 A HA -0.291 4.029 4.320 -0.000 0.000 0.231 10 A C 1.195 178.649 177.584 -0.217 0.000 0.465 10 A CA 2.376 54.195 52.037 -0.363 0.000 1.110 10 A CB -2.160 16.284 19.000 -0.927 0.000 1.434 10 A HN 1.463 nan 8.150 nan 0.000 0.706 11 V N -3.645 116.162 119.914 -0.179 0.000 3.006 11 V HA 0.647 4.767 4.120 -0.000 0.000 0.357 11 V C 0.878 176.933 176.094 -0.066 0.000 1.377 11 V CA 0.492 62.685 62.300 -0.178 0.000 1.198 11 V CB -0.487 31.109 31.823 -0.378 0.000 1.216 11 V HN 2.572 nan 8.190 nan 0.000 0.520 12 G N -0.296 108.489 108.800 -0.024 0.000 3.355 12 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.686 12 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.686 12 G C -0.329 174.574 174.900 0.006 0.000 1.097 12 G CA -0.473 44.630 45.100 0.005 0.000 0.881 12 G HN 0.641 nan 8.290 nan 0.000 0.550 13 c N 3.902 122.500 118.600 -0.004 0.000 2.700 13 c HA 0.509 5.078 4.570 -0.000 0.000 0.397 13 c C -0.927 173.002 174.090 -0.268 0.000 1.301 13 c CA -0.499 55.747 56.329 -0.138 0.000 2.219 13 c CB 0.398 42.924 42.510 0.026 0.000 2.699 13 c HN 0.746 nan 8.230 nan 0.000 0.669 14 P HA 0.183 nan 4.420 nan 0.000 0.269 14 P C -0.172 177.029 177.300 -0.165 0.000 1.209 14 P CA 0.331 63.112 63.100 -0.531 0.000 0.776 14 P CB 0.333 31.452 31.700 -0.969 0.000 0.876 15 T N -1.614 112.914 114.554 -0.044 0.000 2.952 15 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 15 T C 0.933 175.698 174.700 0.108 0.000 1.024 15 T CA -0.005 62.141 62.100 0.077 0.000 1.029 15 T CB 1.402 70.297 68.868 0.044 0.000 1.094 15 T HN 0.709 nan 8.240 nan 0.000 0.515 16 G N 0.085 108.974 108.800 0.149 0.000 2.213 16 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.226 16 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.226 16 G C 0.526 175.550 174.900 0.207 0.000 0.992 16 G CA -0.053 45.132 45.100 0.141 0.000 0.632 16 G HN 1.290 nan 8.290 nan 0.000 0.511 17 G N 0.531 109.525 108.800 0.324 0.000 2.544 17 G HA2 0.510 4.469 3.960 -0.000 0.000 0.242 17 G HA3 0.510 4.469 3.960 -0.000 0.000 0.242 17 G C 1.316 176.315 174.900 0.165 0.000 1.247 17 G CA 1.006 46.294 45.100 0.313 0.000 0.840 17 G HN 1.350 nan 8.290 nan 0.000 0.578 18 S N 0.016 115.783 115.700 0.112 0.000 2.423 18 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 18 S C 1.218 175.842 174.600 0.041 0.000 1.014 18 S CA 0.850 59.087 58.200 0.062 0.000 0.965 18 S CB -0.032 63.189 63.200 0.034 0.000 0.785 18 S HN 0.363 nan 8.310 nan 0.000 0.495 19 S N 1.662 117.380 115.700 0.030 0.000 2.578 19 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 19 S C 0.445 175.073 174.600 0.047 0.000 1.195 19 S CA -0.746 57.465 58.200 0.017 0.000 1.050 19 S CB 1.348 64.537 63.200 -0.017 0.000 1.012 19 S HN 0.525 nan 8.310 nan 0.000 0.511 20 N N 0.096 118.822 118.700 0.044 0.000 2.424 20 N HA 0.076 4.816 4.740 -0.000 0.000 0.178 20 N C -0.426 175.123 175.510 0.065 0.000 1.060 20 N CA 0.274 53.361 53.050 0.062 0.000 0.901 20 N CB 0.329 38.846 38.487 0.050 0.000 0.979 20 N HN 0.225 nan 8.380 nan 0.000 0.451 21 V N 0.442 120.382 119.914 0.043 0.000 2.581 21 V HA 0.393 4.512 4.120 -0.000 0.000 0.303 21 V C -0.206 175.901 176.094 0.023 0.000 1.041 21 V CA -0.708 61.618 62.300 0.043 0.000 0.907 21 V CB 1.881 33.723 31.823 0.031 0.000 0.994 21 V HN -0.059 nan 8.190 nan 0.000 0.442 22 S N 3.867 119.590 115.700 0.038 0.000 2.607 22 S HA 0.669 5.139 4.470 -0.000 0.000 0.303 22 S C -0.596 174.023 174.600 0.032 0.000 1.086 22 S CA -0.568 57.626 58.200 -0.010 0.000 0.995 22 S CB 1.574 64.786 63.200 0.021 0.000 1.084 22 S HN 0.461 nan 8.310 nan 0.000 0.507 23 I N 2.497 123.087 120.570 0.034 0.000 2.395 23 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 23 I C -0.378 175.798 176.117 0.098 0.000 1.023 23 I CA -0.404 60.940 61.300 0.074 0.000 1.350 23 I CB 0.806 38.878 38.000 0.120 0.000 1.409 23 I HN 0.245 nan 8.210 nan 0.000 0.507 24 V N 8.139 128.088 119.914 0.057 0.000 2.409 24 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 24 V C 0.257 176.312 176.094 -0.065 0.000 1.020 24 V CA -0.667 61.658 62.300 0.042 0.000 0.848 24 V CB 1.908 33.760 31.823 0.048 0.000 0.990 24 V HN 0.734 nan 8.190 nan 0.000 0.430 25 R N 1.474 121.888 120.500 -0.143 0.000 2.922 25 R HA 0.520 4.860 4.340 -0.000 0.000 0.256 25 R C 0.408 176.544 176.300 -0.272 0.000 1.138 25 R CA -0.858 55.078 56.100 -0.274 0.000 0.995 25 R CB 1.416 31.464 30.300 -0.421 0.000 1.226 25 R HN 0.740 nan 8.270 nan 0.000 0.481 26 H N -0.184 118.832 119.070 -0.090 0.000 2.428 26 H HA 0.029 4.585 4.556 -0.000 0.000 0.296 26 H C 1.705 177.012 175.328 -0.035 0.000 1.062 26 H CA 1.696 57.729 56.048 -0.025 0.000 1.350 26 H CB 0.182 29.935 29.762 -0.015 0.000 1.403 26 H HN 0.669 nan 8.280 nan 0.000 0.533 27 A N 0.198 122.984 122.820 -0.057 0.000 1.930 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 27 A C 0.056 177.686 177.584 0.076 0.000 1.175 27 A CA 1.541 53.540 52.037 -0.063 0.000 0.627 27 A CB -0.323 18.552 19.000 -0.209 0.000 0.815 27 A HN 0.579 nan 8.150 nan 0.000 0.443 28 Y N -5.332 115.069 120.300 0.167 0.000 2.891 28 Y HA 0.546 5.096 4.550 -0.000 0.000 0.361 28 Y C -0.886 175.140 175.900 0.209 0.000 1.255 28 Y CA -1.234 57.011 58.100 0.241 0.000 1.103 28 Y CB 0.021 38.630 38.460 0.247 0.000 1.454 28 Y HN -0.213 nan 8.280 nan 0.000 0.449 29 T N 2.966 117.877 114.554 0.594 0.000 2.824 29 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 29 T C -1.457 173.505 174.700 0.437 0.000 0.993 29 T CA -0.534 61.847 62.100 0.468 0.000 0.967 29 T CB 1.250 70.399 68.868 0.469 0.000 0.960 29 T HN 0.853 nan 8.240 nan 0.000 0.441 30 L N 3.454 124.783 121.223 0.176 0.000 2.422 30 L HA 0.643 4.983 4.340 -0.000 0.000 0.264 30 L C -1.132 175.467 176.870 -0.452 0.000 0.984 30 L CA -0.710 54.046 54.840 -0.140 0.000 0.819 30 L CB 1.911 43.997 42.059 0.046 0.000 1.330 30 L HN 0.491 nan 8.230 nan 0.000 0.410 31 N N 3.175 121.353 118.700 -0.870 0.000 2.476 31 N HA 0.228 4.968 4.740 -0.000 0.000 0.257 31 N C -1.329 173.963 175.510 -0.364 0.000 0.970 31 N CA -0.412 52.206 53.050 -0.720 0.000 0.938 31 N CB 1.353 39.101 38.487 -1.232 0.000 1.144 31 N HN 0.734 nan 8.380 nan 0.000 0.500 32 N N 2.212 120.804 118.700 -0.180 0.000 2.515 32 N HA 0.146 4.885 4.740 -0.000 0.000 0.279 32 N C -0.851 174.621 175.510 -0.062 0.000 1.164 32 N CA -0.310 52.686 53.050 -0.090 0.000 0.982 32 N CB 0.692 39.144 38.487 -0.059 0.000 1.170 32 N HN 0.466 nan 8.380 nan 0.000 0.474 33 N N 0.632 119.309 118.700 -0.039 0.000 2.518 33 N HA 0.083 4.823 4.740 -0.000 0.000 0.254 33 N C 0.041 175.500 175.510 -0.085 0.000 0.979 33 N CA -0.279 52.747 53.050 -0.040 0.000 0.930 33 N CB 0.896 39.378 38.487 -0.009 0.000 1.152 33 N HN 0.640 nan 8.380 nan 0.000 0.505 34 S N 1.747 117.400 115.700 -0.078 0.000 2.515 34 S HA -0.068 4.401 4.470 -0.000 0.000 0.231 34 S C 1.256 175.791 174.600 -0.109 0.000 0.987 34 S CA 1.007 59.152 58.200 -0.092 0.000 0.936 34 S CB -0.037 63.124 63.200 -0.066 0.000 0.766 34 S HN 0.507 nan 8.310 nan 0.000 0.528 35 T N 2.341 116.828 114.554 -0.111 0.000 2.852 35 T HA -0.015 4.335 4.350 -0.000 0.000 0.256 35 T C 2.238 176.837 174.700 -0.167 0.000 1.038 35 T CA 1.663 63.688 62.100 -0.124 0.000 1.141 35 T CB -0.694 68.105 68.868 -0.115 0.000 0.869 35 T HN 0.820 nan 8.240 nan 0.000 0.439 36 T N -0.538 113.892 114.554 -0.206 0.000 3.014 36 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 36 T C 0.950 175.418 174.700 -0.387 0.000 1.078 36 T CA 0.541 62.502 62.100 -0.231 0.000 1.135 36 T CB -0.074 68.616 68.868 -0.298 0.000 0.895 36 T HN 0.159 nan 8.240 nan 0.000 0.480 37 K N -0.081 120.064 120.400 -0.425 0.000 3.509 37 K HA -0.105 4.215 4.320 -0.000 0.000 0.302 37 K C -0.781 175.314 176.600 -0.840 0.000 1.355 37 K CA 0.609 56.531 56.287 -0.609 0.000 0.953 37 K CB -2.319 29.781 32.500 -0.667 0.000 1.321 37 K HN 0.541 nan 8.250 nan 0.000 0.461 38 F N 0.503 120.484 119.950 0.053 0.000 2.561 38 F HA 0.655 5.182 4.527 -0.000 0.000 0.321 38 F C 0.815 176.659 175.800 0.074 0.000 1.065 38 F CA -1.150 56.902 58.000 0.087 0.000 0.934 38 F CB 1.125 40.229 39.000 0.173 0.000 1.215 38 F HN -0.019 nan 8.300 nan 0.000 0.471 39 A N 1.782 124.737 122.820 0.224 0.000 2.477 39 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 39 A C 1.017 178.691 177.584 0.150 0.000 1.078 39 A CA -0.370 51.719 52.037 0.088 0.000 0.770 39 A CB 0.049 19.052 19.000 0.006 0.000 1.011 39 A HN 0.837 nan 8.150 nan 0.000 0.494 40 N N 1.221 119.974 118.700 0.089 0.000 2.188 40 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 40 N C 0.181 175.930 175.510 0.399 0.000 1.018 40 N CA 1.560 54.757 53.050 0.246 0.000 0.858 40 N CB -0.080 38.530 38.487 0.206 0.000 0.989 40 N HN 0.885 nan 8.380 nan 0.000 0.426 41 W N -1.297 120.127 121.300 0.207 0.000 3.248 41 W HA 0.537 5.197 4.660 -0.000 0.000 0.311 41 W C -2.024 174.584 176.519 0.149 0.000 1.258 41 W CA -0.789 56.672 57.345 0.192 0.000 1.191 41 W CB 0.620 30.285 29.460 0.342 0.000 1.389 41 W HN -0.455 nan 8.180 nan 0.000 0.561 42 V N 2.073 122.300 119.914 0.521 0.000 2.525 42 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 42 V C -0.090 176.360 176.094 0.592 0.000 1.034 42 V CA -0.673 61.887 62.300 0.434 0.000 0.863 42 V CB 0.955 32.870 31.823 0.155 0.000 0.999 42 V HN 0.766 nan 8.190 nan 0.000 0.423 43 A N 5.201 128.431 122.820 0.682 0.000 2.318 43 A HA 0.982 5.302 4.320 -0.000 0.000 0.324 43 A C -1.023 176.874 177.584 0.522 0.000 1.170 43 A CA -0.464 51.864 52.037 0.485 0.000 0.810 43 A CB 0.975 20.253 19.000 0.463 0.000 1.198 43 A HN 1.200 nan 8.150 nan 0.000 0.484 44 Y N -0.828 119.672 120.300 0.333 0.000 2.644 44 Y HA 0.724 5.274 4.550 -0.000 0.000 0.338 44 Y C -0.572 175.471 175.900 0.239 0.000 1.119 44 Y CA -1.110 57.166 58.100 0.295 0.000 1.060 44 Y CB 1.277 39.892 38.460 0.258 0.000 1.294 44 Y HN 0.733 nan 8.280 nan 0.000 0.472 45 H N 2.289 121.479 119.070 0.199 0.000 2.991 45 H HA 0.525 5.081 4.556 -0.000 0.000 0.304 45 H C -1.598 173.688 175.328 -0.071 0.000 1.040 45 H CA -0.779 55.180 56.048 -0.149 0.000 1.410 45 H CB 0.843 30.502 29.762 -0.171 0.000 1.529 45 H HN 0.756 nan 8.280 nan 0.000 0.509 46 I N 5.062 125.578 120.570 -0.089 0.000 2.395 46 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 46 I C 0.771 176.712 176.117 -0.295 0.000 1.023 46 I CA -0.008 61.212 61.300 -0.133 0.000 1.350 46 I CB 1.526 39.516 38.000 -0.015 0.000 1.409 46 I HN 0.591 nan 8.210 nan 0.000 0.507 47 T N 1.300 115.684 114.554 -0.283 0.000 2.831 47 T HA 0.400 4.749 4.350 -0.000 0.000 0.287 47 T C 0.615 175.237 174.700 -0.131 0.000 1.070 47 T CA -0.892 61.069 62.100 -0.231 0.000 1.010 47 T CB 1.654 70.357 68.868 -0.275 0.000 1.264 47 T HN 0.374 nan 8.240 nan 0.000 0.532 48 K N 0.305 120.650 120.400 -0.091 0.000 2.280 48 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 48 K C 1.204 177.761 176.600 -0.073 0.000 1.047 48 K CA 1.317 57.563 56.287 -0.067 0.000 0.942 48 K CB -0.131 32.342 32.500 -0.045 0.000 0.739 48 K HN 0.516 nan 8.250 nan 0.000 0.457 49 D N -1.104 119.246 120.400 -0.083 0.000 2.339 49 D HA -0.019 4.621 4.640 -0.000 0.000 0.217 49 D C 1.326 177.574 176.300 -0.087 0.000 1.050 49 D CA 0.891 54.844 54.000 -0.078 0.000 0.856 49 D CB 0.401 41.160 40.800 -0.070 0.000 0.922 49 D HN 0.347 nan 8.370 nan 0.000 0.518 50 T N -2.206 112.290 114.554 -0.098 0.000 3.035 50 T HA 0.117 4.467 4.350 -0.000 0.000 0.259 50 T C -2.047 172.599 174.700 -0.090 0.000 1.078 50 T CA -0.312 61.735 62.100 -0.088 0.000 1.132 50 T CB -0.809 68.004 68.868 -0.091 0.000 0.900 50 T HN -0.042 nan 8.240 nan 0.000 0.480 51 P HA 0.540 nan 4.420 nan 0.000 0.272 51 P C -0.962 176.262 177.300 -0.125 0.000 1.223 51 P CA -0.095 62.942 63.100 -0.105 0.000 0.784 51 P CB 0.803 32.447 31.700 -0.093 0.000 0.923 52 A N 1.188 123.917 122.820 -0.151 0.000 2.555 52 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 52 A C -0.542 176.924 177.584 -0.196 0.000 1.060 52 A CA -0.420 51.505 52.037 -0.187 0.000 0.710 52 A CB 0.826 19.674 19.000 -0.253 0.000 1.282 52 A HN 0.460 nan 8.150 nan 0.000 0.399 53 S N 0.515 116.108 115.700 -0.178 0.000 2.718 53 S HA 0.769 5.239 4.470 -0.000 0.000 0.300 53 S C 0.943 175.432 174.600 -0.185 0.000 1.117 53 S CA 0.120 58.221 58.200 -0.164 0.000 1.002 53 S CB 1.415 64.541 63.200 -0.123 0.000 1.092 53 S HN 2.706 nan 8.310 nan 0.000 0.542 54 G N 0.441 109.145 108.800 -0.160 0.000 2.160 54 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 54 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 54 G C -0.069 174.713 174.900 -0.198 0.000 1.008 54 G CA 0.164 45.172 45.100 -0.153 0.000 0.724 54 G HN 0.650 nan 8.290 nan 0.000 0.514 55 K N 0.938 121.179 120.400 -0.264 0.000 2.154 55 K HA 0.490 4.810 4.320 -0.000 0.000 0.264 55 K C 1.167 177.678 176.600 -0.148 0.000 1.008 55 K CA 0.360 56.437 56.287 -0.351 0.000 0.937 55 K CB 0.925 33.027 32.500 -0.663 0.000 1.002 55 K HN 0.457 nan 8.250 nan 0.000 0.469 56 T N -0.685 113.845 114.554 -0.040 0.000 2.847 56 T HA 0.424 4.774 4.350 -0.000 0.000 0.279 56 T C 0.144 174.825 174.700 -0.032 0.000 0.984 56 T CA -0.867 61.220 62.100 -0.022 0.000 0.988 56 T CB 0.742 69.606 68.868 -0.008 0.000 1.040 56 T HN 0.424 nan 8.240 nan 0.000 0.528 57 R N 1.270 121.637 120.500 -0.221 0.000 2.396 57 R HA 0.328 4.668 4.340 -0.000 0.000 0.292 57 R C -0.734 175.092 176.300 -0.790 0.000 1.240 57 R CA -0.218 55.546 56.100 -0.560 0.000 1.270 57 R CB 0.084 29.907 30.300 -0.796 0.000 1.108 57 R HN 0.640 nan 8.270 nan 0.000 0.573 58 N N 2.180 120.594 118.700 -0.477 0.000 2.645 58 N HA 0.118 4.858 4.740 -0.000 0.000 0.233 58 N C -0.829 174.537 175.510 -0.241 0.000 1.058 58 N CA -0.563 52.282 53.050 -0.342 0.000 0.942 58 N CB 0.625 39.029 38.487 -0.137 0.000 1.210 58 N HN 0.280 nan 8.380 nan 0.000 0.512 59 W N 2.219 123.531 121.300 0.020 0.000 2.231 59 W HA 0.114 4.774 4.660 -0.000 0.000 0.341 59 W C 0.779 177.318 176.519 0.033 0.000 1.298 59 W CA -0.400 56.951 57.345 0.009 0.000 1.266 59 W CB 0.381 29.812 29.460 -0.048 0.000 1.172 59 W HN 0.203 nan 8.180 nan 0.000 0.568 60 K N 0.800 121.388 120.400 0.315 0.000 2.562 60 K HA 0.277 4.597 4.320 -0.000 0.000 0.267 60 K C -0.785 175.848 176.600 0.055 0.000 0.938 60 K CA -0.672 55.703 56.287 0.148 0.000 0.840 60 K CB 1.430 34.004 32.500 0.125 0.000 1.390 60 K HN 0.281 nan 8.250 nan 0.000 0.428 61 T N 1.978 116.511 114.554 -0.036 0.000 2.888 61 T HA -0.021 4.329 4.350 -0.000 0.000 0.301 61 T C -0.387 174.153 174.700 -0.265 0.000 1.001 61 T CA 0.032 62.081 62.100 -0.084 0.000 1.147 61 T CB 0.419 69.244 68.868 -0.072 0.000 0.931 61 T HN 0.427 nan 8.240 nan 0.000 0.541 62 D N 4.478 124.741 120.400 -0.228 0.000 2.412 62 D HA 0.015 4.655 4.640 -0.000 0.000 0.257 62 D C -0.971 175.156 176.300 -0.288 0.000 1.217 62 D CA -1.774 52.010 54.000 -0.360 0.000 0.897 62 D CB 1.183 41.959 40.800 -0.039 0.000 1.132 62 D HN 0.246 nan 8.370 nan 0.000 0.493 63 P HA -0.045 nan 4.420 nan 0.000 0.230 63 P C 0.674 177.914 177.300 -0.099 0.000 1.158 63 P CA 0.354 63.334 63.100 -0.201 0.000 0.769 63 P CB 0.320 31.898 31.700 -0.204 0.000 0.807 64 A N -0.740 122.041 122.820 -0.064 0.000 2.178 64 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 64 A C 1.236 178.811 177.584 -0.014 0.000 1.157 64 A CA 0.257 52.287 52.037 -0.012 0.000 0.780 64 A CB -0.513 18.508 19.000 0.035 0.000 0.828 64 A HN 0.158 nan 8.150 nan 0.000 0.476 65 L N -0.489 120.716 121.223 -0.031 0.000 2.332 65 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 65 L C 0.116 176.962 176.870 -0.040 0.000 1.016 65 L CA -1.114 53.708 54.840 -0.029 0.000 0.809 65 L CB 0.778 42.820 42.059 -0.028 0.000 1.280 65 L HN 0.172 nan 8.230 nan 0.000 0.447 66 N N 2.339 121.017 118.700 -0.038 0.000 2.497 66 N HA 0.092 4.832 4.740 -0.000 0.000 0.268 66 N C -1.749 173.732 175.510 -0.048 0.000 1.171 66 N CA -1.622 51.404 53.050 -0.039 0.000 0.948 66 N CB 1.197 39.663 38.487 -0.035 0.000 1.069 66 N HN 0.303 nan 8.380 nan 0.000 0.460 67 P HA -0.111 nan 4.420 nan 0.000 0.223 67 P C 0.514 177.780 177.300 -0.057 0.000 1.144 67 P CA 0.919 63.987 63.100 -0.053 0.000 0.783 67 P CB 0.132 31.804 31.700 -0.047 0.000 0.771 68 A N -0.063 122.725 122.820 -0.053 0.000 2.169 68 A HA -0.050 4.269 4.320 -0.000 0.000 0.212 68 A C 1.481 179.022 177.584 -0.071 0.000 1.153 68 A CA 0.992 52.994 52.037 -0.057 0.000 0.756 68 A CB -0.535 18.437 19.000 -0.047 0.000 0.813 68 A HN 0.043 nan 8.150 nan 0.000 0.471 69 D N -0.883 119.473 120.400 -0.073 0.000 2.363 69 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 69 D C 0.359 176.589 176.300 -0.117 0.000 1.093 69 D CA 0.616 54.563 54.000 -0.088 0.000 0.837 69 D CB 0.593 41.351 40.800 -0.069 0.000 0.948 69 D HN 0.300 nan 8.370 nan 0.000 0.507 70 T N -0.703 113.780 114.554 -0.118 0.000 2.787 70 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 70 T C -1.316 173.304 174.700 -0.133 0.000 1.221 70 T CA -0.654 61.365 62.100 -0.135 0.000 1.006 70 T CB 0.923 69.746 68.868 -0.075 0.000 1.328 70 T HN -0.191 nan 8.240 nan 0.000 0.509 71 L N 1.636 122.788 121.223 -0.118 0.000 2.375 71 L HA 0.821 5.161 4.340 -0.000 0.000 0.268 71 L C 0.417 177.284 176.870 -0.005 0.000 1.058 71 L CA -1.064 53.727 54.840 -0.082 0.000 0.803 71 L CB 1.323 43.335 42.059 -0.078 0.000 1.212 71 L HN 0.800 nan 8.230 nan 0.000 0.451 72 A N 1.701 124.521 122.820 -0.001 0.000 2.330 72 A HA 0.653 4.973 4.320 -0.000 0.000 0.329 72 A C -2.123 175.513 177.584 0.087 0.000 1.135 72 A CA -1.565 50.489 52.037 0.029 0.000 0.817 72 A CB 1.120 20.120 19.000 -0.001 0.000 1.269 72 A HN 0.528 nan 8.150 nan 0.000 0.469 73 P HA -0.192 nan 4.420 nan 0.000 0.216 73 P C 1.565 178.934 177.300 0.115 0.000 1.150 73 P CA 2.438 65.615 63.100 0.129 0.000 0.843 73 P CB 0.140 31.926 31.700 0.144 0.000 0.787 74 A N -0.150 122.711 122.820 0.068 0.000 1.972 74 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 74 A C 1.918 179.511 177.584 0.016 0.000 1.169 74 A CA 1.871 53.931 52.037 0.040 0.000 0.635 74 A CB -1.312 17.698 19.000 0.016 0.000 0.810 74 A HN 0.117 nan 8.150 nan 0.000 0.446 75 D N -1.330 119.065 120.400 -0.008 0.000 2.218 75 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 75 D C 0.861 177.041 176.300 -0.200 0.000 0.976 75 D CA 1.164 55.089 54.000 -0.125 0.000 0.853 75 D CB -0.282 40.395 40.800 -0.205 0.000 0.939 75 D HN 0.669 nan 8.370 nan 0.000 0.481 76 Y N 0.677 120.914 120.300 -0.104 0.000 2.471 76 Y HA 0.068 4.618 4.550 -0.000 0.000 0.286 76 Y C 0.762 176.613 175.900 -0.081 0.000 1.188 76 Y CA 0.125 58.155 58.100 -0.116 0.000 1.286 76 Y CB -0.057 38.297 38.460 -0.178 0.000 1.072 76 Y HN -0.286 nan 8.280 nan 0.000 0.517 77 T N 0.468 115.052 114.554 0.050 0.000 2.867 77 T HA 0.257 4.607 4.350 -0.000 0.000 0.297 77 T C 1.280 175.988 174.700 0.015 0.000 0.989 77 T CA 1.139 63.260 62.100 0.034 0.000 1.159 77 T CB 0.211 69.091 68.868 0.020 0.000 0.928 77 T HN 0.686 nan 8.240 nan 0.000 0.538 78 G N 2.486 111.299 108.800 0.023 0.000 2.184 78 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 78 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 78 G C 1.200 176.108 174.900 0.013 0.000 0.975 78 G CA 0.359 45.467 45.100 0.014 0.000 0.642 78 G HN 1.014 nan 8.290 nan 0.000 0.536 79 A N 0.466 123.299 122.820 0.021 0.000 1.902 79 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 79 A C 2.157 179.755 177.584 0.023 0.000 1.181 79 A CA 2.258 54.307 52.037 0.020 0.000 0.623 79 A CB -0.545 18.483 19.000 0.047 0.000 0.818 79 A HN 0.626 nan 8.150 nan 0.000 0.443 80 N N 0.363 119.078 118.700 0.026 0.000 2.084 80 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 80 N C 1.920 177.435 175.510 0.008 0.000 1.030 80 N CA 1.609 54.666 53.050 0.011 0.000 0.849 80 N CB -0.222 38.269 38.487 0.007 0.000 1.012 80 N HN 0.371 nan 8.380 nan 0.000 0.423 81 A N 0.542 123.369 122.820 0.011 0.000 1.969 81 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 81 A C 2.297 179.886 177.584 0.008 0.000 1.169 81 A CA 1.615 53.657 52.037 0.009 0.000 0.635 81 A CB -0.561 18.446 19.000 0.010 0.000 0.810 81 A HN 0.489 nan 8.150 nan 0.000 0.445 82 A N -0.868 121.957 122.820 0.008 0.000 1.878 82 A HA 0.278 4.598 4.320 -0.000 0.000 0.213 82 A C 1.813 179.401 177.584 0.007 0.000 1.192 82 A CA 1.280 53.321 52.037 0.007 0.000 0.619 82 A CB -0.244 18.759 19.000 0.006 0.000 0.837 82 A HN 0.419 nan 8.150 nan 0.000 0.446 83 L N -2.043 119.184 121.223 0.006 0.000 2.766 83 L HA 0.242 4.582 4.340 -0.000 0.000 0.242 83 L C 0.019 176.889 176.870 -0.000 0.000 1.136 83 L CA -0.079 54.764 54.840 0.005 0.000 0.933 83 L CB 0.277 42.340 42.059 0.006 0.000 1.241 83 L HN 0.239 nan 8.230 nan 0.000 0.522 84 K N 0.587 120.986 120.400 -0.001 0.000 3.096 84 K HA -0.152 4.168 4.320 -0.000 0.000 0.266 84 K C -0.333 176.256 176.600 -0.018 0.000 1.043 84 K CA 0.629 56.912 56.287 -0.007 0.000 0.758 84 K CB -1.809 30.688 32.500 -0.005 0.000 1.260 84 K HN 0.300 nan 8.250 nan 0.000 0.481 85 V N -2.663 117.241 119.914 -0.018 0.000 2.769 85 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 85 V C 0.236 176.300 176.094 -0.051 0.000 1.058 85 V CA -0.942 61.337 62.300 -0.036 0.000 0.952 85 V CB 2.287 34.098 31.823 -0.020 0.000 1.019 85 V HN 0.024 nan 8.190 nan 0.000 0.445 86 D N 1.200 121.539 120.400 -0.101 0.000 2.392 86 D HA 0.490 5.130 4.640 -0.000 0.000 0.246 86 D C -0.299 175.846 176.300 -0.258 0.000 1.013 86 D CA -0.685 53.229 54.000 -0.144 0.000 0.993 86 D CB 1.706 42.433 40.800 -0.122 0.000 1.219 86 D HN 0.564 nan 8.370 nan 0.000 0.538 87 R N 0.272 120.517 120.500 -0.424 0.000 2.429 87 R HA 0.457 4.797 4.340 -0.000 0.000 0.302 87 R C 0.441 176.441 176.300 -0.500 0.000 1.268 87 R CA -0.337 55.321 56.100 -0.737 0.000 1.090 87 R CB 0.314 29.759 30.300 -1.425 0.000 1.102 87 R HN 0.261 nan 8.270 nan 0.000 0.522 88 G N 1.629 110.185 108.800 -0.407 0.000 2.372 88 G HA2 0.142 4.102 3.960 -0.000 0.000 0.283 88 G HA3 0.142 4.102 3.960 -0.000 0.000 0.283 88 G C -0.724 174.000 174.900 -0.292 0.000 1.177 88 G CA -0.505 44.398 45.100 -0.327 0.000 0.842 88 G HN 0.570 nan 8.290 nan 0.000 0.503 89 H N 0.911 119.915 119.070 -0.110 0.000 2.652 89 H HA 0.139 4.695 4.556 -0.000 0.000 0.349 89 H C 1.331 176.643 175.328 -0.026 0.000 1.099 89 H CA 0.045 56.072 56.048 -0.035 0.000 1.417 89 H CB 1.720 31.503 29.762 0.034 0.000 1.457 89 H HN 0.541 nan 8.280 nan 0.000 0.568 90 Q N 1.954 121.795 119.800 0.067 0.000 1.967 90 Q HA 0.172 4.512 4.340 -0.000 0.000 0.196 90 Q C 0.492 176.564 176.000 0.121 0.000 0.978 90 Q CA 0.648 56.506 55.803 0.092 0.000 0.833 90 Q CB 0.091 28.837 28.738 0.014 0.000 0.898 90 Q HN 0.692 nan 8.270 nan 0.000 0.446 91 A N 3.676 126.472 122.820 -0.040 0.000 2.409 91 A HA 0.260 4.580 4.320 -0.000 0.000 0.267 91 A C -2.192 175.245 177.584 -0.245 0.000 1.127 91 A CA -1.231 50.594 52.037 -0.353 0.000 0.795 91 A CB -0.163 18.691 19.000 -0.244 0.000 1.061 91 A HN 0.081 nan 8.150 nan 0.000 0.502 92 P HA 0.063 nan 4.420 nan 0.000 0.276 92 P C 0.751 177.879 177.300 -0.287 0.000 1.230 92 P CA -0.369 62.567 63.100 -0.273 0.000 0.776 92 P CB 1.125 32.674 31.700 -0.252 0.000 0.888 93 L N 5.049 126.026 121.223 -0.409 0.000 1.976 93 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 93 L C 2.487 179.237 176.870 -0.200 0.000 1.071 93 L CA 2.611 57.259 54.840 -0.320 0.000 0.746 93 L CB -1.682 40.083 42.059 -0.490 0.000 0.890 93 L HN 0.465 nan 8.230 nan 0.000 0.432 94 A N -1.715 120.980 122.820 -0.208 0.000 2.019 94 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 94 A C 2.305 179.802 177.584 -0.145 0.000 1.164 94 A CA 1.837 53.775 52.037 -0.166 0.000 0.644 94 A CB -0.764 18.146 19.000 -0.150 0.000 0.805 94 A HN 0.557 nan 8.150 nan 0.000 0.449 95 S N -0.987 114.625 115.700 -0.146 0.000 2.489 95 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 95 S C 1.203 175.745 174.600 -0.097 0.000 0.995 95 S CA 0.855 58.986 58.200 -0.115 0.000 0.934 95 S CB -0.070 63.068 63.200 -0.104 0.000 0.771 95 S HN 0.500 nan 8.310 nan 0.000 0.522 96 L N -0.026 121.137 121.223 -0.100 0.000 2.966 96 L HA 0.402 4.742 4.340 -0.000 0.000 0.262 96 L C 1.837 178.696 176.870 -0.018 0.000 1.165 96 L CA 0.062 54.872 54.840 -0.050 0.000 0.978 96 L CB -0.028 42.011 42.059 -0.033 0.000 1.337 96 L HN 0.179 nan 8.230 nan 0.000 0.563 97 A N 0.473 123.256 122.820 -0.062 0.000 2.259 97 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 97 A C 2.038 179.518 177.584 -0.173 0.000 1.178 97 A CA 1.427 53.413 52.037 -0.085 0.000 0.734 97 A CB -0.696 18.166 19.000 -0.230 0.000 0.774 97 A HN 0.413 nan 8.150 nan 0.000 0.481 98 G N -0.475 108.256 108.800 -0.114 0.000 2.939 98 G HA2 0.315 4.275 3.960 -0.000 0.000 0.210 98 G HA3 0.315 4.275 3.960 -0.000 0.000 0.210 98 G C 0.742 175.619 174.900 -0.039 0.000 1.160 98 G CA 0.597 45.625 45.100 -0.120 0.000 0.770 98 G HN 0.747 nan 8.290 nan 0.000 0.543 99 V N -0.315 119.615 119.914 0.026 0.000 3.185 99 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 99 V C 1.664 177.815 176.094 0.095 0.000 1.090 99 V CA 0.503 62.826 62.300 0.040 0.000 1.107 99 V CB 1.110 32.974 31.823 0.068 0.000 1.061 99 V HN 0.230 nan 8.190 nan 0.000 0.480 100 S N 0.899 116.593 115.700 -0.010 0.000 2.402 100 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 100 S C 0.820 175.451 174.600 0.052 0.000 1.021 100 S CA 0.962 59.163 58.200 0.003 0.000 0.974 100 S CB -0.749 62.360 63.200 -0.152 0.000 0.800 100 S HN 1.072 nan 8.310 nan 0.000 0.484 101 D N 1.148 121.573 120.400 0.041 0.000 2.895 101 D HA 0.087 4.727 4.640 -0.000 0.000 0.258 101 D C 1.214 177.414 176.300 -0.166 0.000 1.311 101 D CA -0.743 53.218 54.000 -0.066 0.000 0.843 101 D CB -0.970 39.818 40.800 -0.020 0.000 1.055 101 D HN 0.703 nan 8.370 nan 0.000 0.486 102 W N 0.954 122.197 121.300 -0.095 0.000 2.364 102 W HA -0.124 4.535 4.660 -0.000 0.000 0.281 102 W C 0.632 177.068 176.519 -0.139 0.000 1.219 102 W CA 0.579 57.861 57.345 -0.105 0.000 1.220 102 W CB -0.632 28.775 29.460 -0.087 0.000 1.127 102 W HN 0.096 nan 8.180 nan 0.000 0.556 103 E N 1.312 120.715 120.200 -1.328 0.000 2.209 103 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 103 E C 2.447 178.534 176.600 -0.854 0.000 0.993 103 E CA 2.368 58.046 56.400 -1.204 0.000 0.819 103 E CB -0.231 28.869 29.700 -1.000 0.000 0.745 103 E HN 0.352 nan 8.360 nan 0.000 0.477 104 S N 0.462 115.604 115.700 -0.931 0.000 2.500 104 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 104 S C 1.852 176.237 174.600 -0.359 0.000 0.989 104 S CA 0.511 57.934 58.200 -1.296 0.000 0.951 104 S CB -0.278 62.461 63.200 -0.768 0.000 0.759 104 S HN 0.208 nan 8.310 nan 0.000 0.523 105 L N 1.102 122.285 121.223 -0.068 0.000 2.362 105 L HA 0.079 4.419 4.340 -0.000 0.000 0.219 105 L C 1.491 178.532 176.870 0.285 0.000 1.134 105 L CA 0.661 55.650 54.840 0.247 0.000 0.807 105 L CB -0.421 41.781 42.059 0.238 0.000 0.927 105 L HN 0.338 nan 8.230 nan 0.000 0.447 106 N N -1.817 116.959 118.700 0.128 0.000 2.230 106 N HA 0.035 4.775 4.740 -0.000 0.000 0.202 106 N C -0.305 175.434 175.510 0.383 0.000 1.119 106 N CA -0.014 53.193 53.050 0.262 0.000 0.851 106 N CB 0.429 38.957 38.487 0.069 0.000 0.990 106 N HN 0.085 nan 8.380 nan 0.000 0.497 107 Y N 1.104 121.507 120.300 0.173 0.000 2.411 107 Y HA 0.109 4.658 4.550 -0.000 0.000 0.333 107 Y C 1.901 177.875 175.900 0.124 0.000 1.186 107 Y CA -0.726 57.457 58.100 0.138 0.000 1.381 107 Y CB 0.644 39.186 38.460 0.136 0.000 1.273 107 Y HN -0.098 nan 8.280 nan 0.000 0.546 108 L N 1.356 122.731 121.223 0.254 0.000 2.456 108 L HA -0.170 4.170 4.340 -0.000 0.000 0.224 108 L C 1.983 178.940 176.870 0.145 0.000 1.148 108 L CA 1.200 56.130 54.840 0.149 0.000 0.825 108 L CB -0.498 41.642 42.059 0.135 0.000 0.937 108 L HN 0.631 nan 8.230 nan 0.000 0.450 109 S N -0.866 114.926 115.700 0.154 0.000 2.447 109 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 109 S C 1.536 176.176 174.600 0.067 0.000 1.006 109 S CA 1.165 59.432 58.200 0.112 0.000 0.957 109 S CB -0.400 62.877 63.200 0.128 0.000 0.773 109 S HN 0.445 nan 8.310 nan 0.000 0.507 110 N N 0.615 119.341 118.700 0.044 0.000 2.268 110 N HA 0.242 4.981 4.740 -0.000 0.000 0.204 110 N C -0.669 174.803 175.510 -0.063 0.000 1.124 110 N CA -0.109 52.890 53.050 -0.086 0.000 0.838 110 N CB 0.072 38.467 38.487 -0.153 0.000 0.994 110 N HN 0.293 nan 8.380 nan 0.000 0.489 111 I N 0.095 120.650 120.570 -0.026 0.000 2.785 111 I HA 0.399 4.569 4.170 -0.000 0.000 0.302 111 I C 0.113 176.232 176.117 0.004 0.000 1.069 111 I CA -0.597 60.622 61.300 -0.134 0.000 1.045 111 I CB 1.483 39.302 38.000 -0.301 0.000 1.236 111 I HN 0.046 nan 8.210 nan 0.000 0.429 112 T N 1.337 115.796 114.554 -0.157 0.000 2.864 112 T HA 0.610 4.959 4.350 -0.000 0.000 0.299 112 T C -3.067 171.494 174.700 -0.231 0.000 1.166 112 T CA -2.077 59.840 62.100 -0.306 0.000 1.007 112 T CB 2.112 70.716 68.868 -0.440 0.000 1.219 112 T HN 0.184 nan 8.240 nan 0.000 0.506 113 P HA 0.329 nan 4.420 nan 0.000 0.273 113 P C -0.966 176.261 177.300 -0.121 0.000 1.428 113 P CA -0.142 62.929 63.100 -0.048 0.000 0.995 113 P CB 0.212 31.891 31.700 -0.034 0.000 1.286 114 Q N 3.162 122.842 119.800 -0.199 0.000 2.307 114 Q HA 0.208 4.548 4.340 -0.000 0.000 0.262 114 Q C -0.177 175.719 176.000 -0.173 0.000 0.961 114 Q CA -0.990 54.659 55.803 -0.256 0.000 0.882 114 Q CB 0.894 29.270 28.738 -0.603 0.000 1.264 114 Q HN 0.147 nan 8.270 nan 0.000 0.446 115 K N 1.710 122.049 120.400 -0.102 0.000 2.530 115 K HA -0.067 4.253 4.320 -0.000 0.000 0.280 115 K C 1.082 177.625 176.600 -0.096 0.000 1.004 115 K CA 0.596 56.839 56.287 -0.073 0.000 1.071 115 K CB 0.667 33.142 32.500 -0.041 0.000 0.876 115 K HN 0.848 nan 8.250 nan 0.000 0.487 116 S N 1.783 117.441 115.700 -0.069 0.000 2.419 116 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 116 S C 1.023 175.593 174.600 -0.050 0.000 1.016 116 S CA 1.173 59.335 58.200 -0.063 0.000 0.974 116 S CB 0.062 63.238 63.200 -0.040 0.000 0.786 116 S HN 0.500 nan 8.310 nan 0.000 0.492 117 D N 1.269 121.647 120.400 -0.037 0.000 2.178 117 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 117 D C 1.799 178.077 176.300 -0.035 0.000 0.974 117 D CA 0.788 54.775 54.000 -0.021 0.000 0.841 117 D CB -0.368 40.429 40.800 -0.004 0.000 0.953 117 D HN 0.440 nan 8.370 nan 0.000 0.478 118 L N 0.893 122.076 121.223 -0.067 0.000 2.049 118 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 118 L C 1.722 178.523 176.870 -0.115 0.000 1.074 118 L CA 1.646 56.424 54.840 -0.103 0.000 0.749 118 L CB -1.014 40.964 42.059 -0.135 0.000 0.907 118 L HN -0.135 nan 8.230 nan 0.000 0.439 119 N N -0.476 118.130 118.700 -0.158 0.000 2.061 119 N HA -0.272 4.467 4.740 -0.000 0.000 0.193 119 N C 1.783 177.279 175.510 -0.023 0.000 1.030 119 N CA 2.077 55.047 53.050 -0.134 0.000 0.856 119 N CB -0.140 38.244 38.487 -0.171 0.000 1.023 119 N HN 0.601 nan 8.380 nan 0.000 0.424 120 Q N -1.459 118.323 119.800 -0.029 0.000 2.360 120 Q HA 0.223 4.562 4.340 -0.000 0.000 0.202 120 Q C 0.981 176.978 176.000 -0.006 0.000 0.915 120 Q CA 0.392 56.188 55.803 -0.010 0.000 0.943 120 Q CB 0.739 29.472 28.738 -0.009 0.000 1.064 120 Q HN 0.429 nan 8.270 nan 0.000 0.511 121 G N -0.115 108.679 108.800 -0.010 0.000 2.930 121 G HA2 0.269 4.229 3.960 -0.000 0.000 0.209 121 G HA3 0.269 4.229 3.960 -0.000 0.000 0.209 121 G C 0.980 175.879 174.900 -0.003 0.000 2.018 121 G CA 0.311 45.415 45.100 0.006 0.000 0.751 121 G HN 0.211 nan 8.290 nan 0.000 0.770 122 A N -0.717 122.099 122.820 -0.006 0.000 1.940 122 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 122 A C 2.141 179.556 177.584 -0.283 0.000 1.176 122 A CA 1.772 53.798 52.037 -0.019 0.000 0.631 122 A CB -0.876 18.151 19.000 0.046 0.000 0.814 122 A HN 0.608 nan 8.150 nan 0.000 0.446 123 W N 0.486 121.441 121.300 -0.576 0.000 2.355 123 W HA -0.164 4.496 4.660 -0.000 0.000 0.309 123 W C 2.394 178.681 176.519 -0.386 0.000 1.206 123 W CA 1.937 58.910 57.345 -0.620 0.000 1.284 123 W CB -0.259 28.874 29.460 -0.544 0.000 1.145 123 W HN 0.434 nan 8.180 nan 0.000 0.502 124 A N 0.873 123.617 122.820 -0.127 0.000 1.930 124 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 124 A C 2.015 179.465 177.584 -0.223 0.000 1.175 124 A CA 1.596 53.543 52.037 -0.150 0.000 0.627 124 A CB -0.820 18.148 19.000 -0.053 0.000 0.815 124 A HN 0.337 nan 8.150 nan 0.000 0.443 125 R N -1.192 119.198 120.500 -0.184 0.000 2.092 125 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 125 R C 2.098 178.128 176.300 -0.451 0.000 1.119 125 R CA 1.353 57.366 56.100 -0.146 0.000 0.970 125 R CB -0.488 29.873 30.300 0.102 0.000 0.864 125 R HN 0.499 nan 8.270 nan 0.000 0.440 126 L N 1.609 122.363 121.223 -0.781 0.000 2.056 126 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 126 L C 1.707 178.124 176.870 -0.755 0.000 1.078 126 L CA 1.811 55.928 54.840 -1.206 0.000 0.749 126 L CB -0.370 40.961 42.059 -1.214 0.000 0.901 126 L HN 0.096 nan 8.230 nan 0.000 0.433 127 E N -0.422 119.393 120.200 -0.642 0.000 2.085 127 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 127 E C 1.784 178.209 176.600 -0.291 0.000 0.994 127 E CA 1.403 57.539 56.400 -0.439 0.000 0.801 127 E CB -0.143 29.331 29.700 -0.376 0.000 0.743 127 E HN 0.573 nan 8.360 nan 0.000 0.453 128 D N 0.364 120.608 120.400 -0.258 0.000 2.097 128 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 128 D C 2.062 178.277 176.300 -0.143 0.000 0.989 128 D CA 0.933 54.836 54.000 -0.162 0.000 0.827 128 D CB -0.168 40.564 40.800 -0.113 0.000 0.966 128 D HN 0.089 nan 8.370 nan 0.000 0.456 129 Q N 0.481 120.166 119.800 -0.191 0.000 2.119 129 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 129 Q C 2.060 177.998 176.000 -0.103 0.000 0.972 129 Q CA 0.759 56.492 55.803 -0.116 0.000 0.847 129 Q CB -0.279 28.394 28.738 -0.108 0.000 0.903 129 Q HN 0.563 nan 8.270 nan 0.000 0.433 130 E N 0.952 121.048 120.200 -0.174 0.000 2.051 130 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 130 E C 2.095 178.665 176.600 -0.050 0.000 0.991 130 E CA 0.980 57.323 56.400 -0.095 0.000 0.799 130 E CB -0.011 29.611 29.700 -0.131 0.000 0.748 130 E HN 0.188 nan 8.360 nan 0.000 0.449 131 R N 0.631 121.087 120.500 -0.074 0.000 2.092 131 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 131 R C 2.172 178.447 176.300 -0.042 0.000 1.119 131 R CA 1.540 57.605 56.100 -0.058 0.000 0.970 131 R CB 0.021 30.273 30.300 -0.081 0.000 0.864 131 R HN 0.033 nan 8.270 nan 0.000 0.440 132 K N 0.366 120.743 120.400 -0.039 0.000 2.280 132 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 132 K C 1.962 178.562 176.600 0.001 0.000 1.047 132 K CA 0.995 57.272 56.287 -0.018 0.000 0.942 132 K CB -0.049 32.445 32.500 -0.009 0.000 0.739 132 K HN 0.235 nan 8.250 nan 0.000 0.457 133 L N 0.353 121.582 121.223 0.010 0.000 2.127 133 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 133 L C 2.149 179.031 176.870 0.020 0.000 1.089 133 L CA 0.600 55.459 54.840 0.031 0.000 0.757 133 L CB -0.281 41.807 42.059 0.049 0.000 0.899 133 L HN 0.143 nan 8.230 nan 0.000 0.434 134 I N -0.074 120.496 120.570 0.000 0.000 2.916 134 I HA -0.216 3.954 4.170 -0.000 0.000 0.267 134 I C 1.600 177.711 176.117 -0.010 0.000 1.263 134 I CA 1.247 62.541 61.300 -0.011 0.000 1.471 134 I CB -0.416 37.564 38.000 -0.033 0.000 1.089 134 I HN 0.176 nan 8.210 nan 0.000 0.468 135 D N 0.249 120.645 120.400 -0.006 0.000 2.289 135 D HA 0.011 4.651 4.640 -0.000 0.000 0.207 135 D C 0.922 177.224 176.300 0.004 0.000 0.966 135 D CA 0.343 54.339 54.000 -0.006 0.000 0.868 135 D CB -0.034 40.761 40.800 -0.007 0.000 0.943 135 D HN 0.278 nan 8.370 nan 0.000 0.514 136 R N 0.581 121.090 120.500 0.015 0.000 2.537 136 R HA 0.265 4.604 4.340 -0.000 0.000 0.280 136 R C 1.259 177.571 176.300 0.020 0.000 1.058 136 R CA -0.047 56.066 56.100 0.023 0.000 1.057 136 R CB 0.788 31.111 30.300 0.038 0.000 0.973 136 R HN -0.051 nan 8.270 nan 0.000 0.438 137 A N 2.996 125.827 122.820 0.018 0.000 1.908 137 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 137 A C 1.276 178.872 177.584 0.019 0.000 1.181 137 A CA 1.957 54.003 52.037 0.015 0.000 0.627 137 A CB -0.288 18.720 19.000 0.013 0.000 0.818 137 A HN 0.867 nan 8.150 nan 0.000 0.445 138 D N -1.007 119.408 120.400 0.026 0.000 2.328 138 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 138 D C 0.229 176.550 176.300 0.036 0.000 1.072 138 D CA -0.022 53.995 54.000 0.028 0.000 0.850 138 D CB -0.353 40.464 40.800 0.028 0.000 0.922 138 D HN 0.438 nan 8.370 nan 0.000 0.516 139 I N 1.616 122.209 120.570 0.038 0.000 2.328 139 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 139 I C 0.988 177.125 176.117 0.035 0.000 1.012 139 I CA -0.421 60.907 61.300 0.046 0.000 1.195 139 I CB 1.737 39.768 38.000 0.053 0.000 1.350 139 I HN -0.069 nan 8.210 nan 0.000 0.464 140 S N 2.494 118.222 115.700 0.046 0.000 2.503 140 S HA 0.234 4.704 4.470 -0.000 0.000 0.215 140 S C 0.628 175.250 174.600 0.037 0.000 1.003 140 S CA -0.165 58.059 58.200 0.041 0.000 0.910 140 S CB 0.328 63.563 63.200 0.058 0.000 0.790 140 S HN 0.499 nan 8.310 nan 0.000 0.514 141 S N 0.027 115.756 115.700 0.049 0.000 2.550 141 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 141 S C -1.433 173.134 174.600 -0.056 0.000 1.145 141 S CA -0.668 57.534 58.200 0.003 0.000 0.852 141 S CB 2.217 65.477 63.200 0.098 0.000 1.119 141 S HN 0.166 nan 8.310 nan 0.000 0.465 142 V N 2.857 122.680 119.914 -0.153 0.000 2.483 142 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 142 V C -1.735 174.156 176.094 -0.338 0.000 1.027 142 V CA -0.556 61.650 62.300 -0.156 0.000 0.855 142 V CB 1.116 32.905 31.823 -0.058 0.000 0.995 142 V HN 0.879 nan 8.190 nan 0.000 0.424 143 Y N 2.318 122.354 120.300 -0.441 0.000 2.334 143 Y HA 0.638 5.188 4.550 0.000 0.000 0.336 143 Y C 0.697 176.323 175.900 -0.458 0.000 0.960 143 Y CA -0.322 57.449 58.100 -0.549 0.000 1.164 143 Y CB 2.117 39.936 38.460 -1.069 0.000 1.155 143 Y HN 0.569 nan 8.280 nan 0.000 0.478 144 T N 3.452 117.828 114.554 -0.298 0.000 2.887 144 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 144 T C -0.975 173.581 174.700 -0.240 0.000 1.021 144 T CA -0.713 61.193 62.100 -0.324 0.000 1.000 144 T CB 1.596 70.054 68.868 -0.682 0.000 1.034 144 T HN 0.232 nan 8.240 nan 0.000 0.467 145 V N 1.985 121.945 119.914 0.078 0.000 2.588 145 V HA 0.802 4.922 4.120 -0.000 0.000 0.304 145 V C 0.039 176.291 176.094 0.264 0.000 1.042 145 V CA -0.613 61.823 62.300 0.227 0.000 0.877 145 V CB 1.946 33.960 31.823 0.318 0.000 0.996 145 V HN 0.980 nan 8.190 nan 0.000 0.425 146 T N 2.291 116.908 114.554 0.104 0.000 2.896 146 T HA 0.915 5.265 4.350 -0.000 0.000 0.297 146 T C -0.327 173.933 174.700 -0.734 0.000 1.108 146 T CA 0.277 62.218 62.100 -0.265 0.000 1.004 146 T CB 1.950 70.925 68.868 0.178 0.000 1.159 146 T HN 1.342 nan 8.240 nan 0.000 0.499 147 G N 2.227 110.222 108.800 -1.342 0.000 2.441 147 G HA2 0.636 4.596 3.960 -0.000 0.000 0.294 147 G HA3 0.636 4.596 3.960 -0.000 0.000 0.294 147 G C -3.469 170.976 174.900 -0.758 0.000 1.393 147 G CA -0.802 43.798 45.100 -0.833 0.000 0.796 147 G HN 0.638 nan 8.290 nan 0.000 0.494 148 P HA 0.702 nan 4.420 nan 0.000 0.287 148 P C -0.905 176.254 177.300 -0.236 0.000 1.292 148 P CA -0.678 62.156 63.100 -0.443 0.000 0.879 148 P CB 2.483 33.821 31.700 -0.604 0.000 1.214 149 L N 0.856 121.807 121.223 -0.453 0.000 2.341 149 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 149 L C -0.679 175.840 176.870 -0.586 0.000 1.009 149 L CA -0.882 53.804 54.840 -0.256 0.000 0.819 149 L CB 1.738 43.763 42.059 -0.057 0.000 1.323 149 L HN 0.358 nan 8.230 nan 0.000 0.425 150 Y N 0.504 120.813 120.300 0.014 0.000 2.787 150 Y HA 0.274 4.823 4.550 -0.000 0.000 0.352 150 Y C 0.456 176.358 175.900 0.002 0.000 1.027 150 Y CA -0.504 57.594 58.100 -0.003 0.000 1.219 150 Y CB 0.953 39.428 38.460 0.025 0.000 1.110 150 Y HN 0.570 nan 8.280 nan 0.000 0.614 151 E N 1.526 121.770 120.200 0.073 0.000 2.490 151 E HA 0.181 4.531 4.350 -0.000 0.000 0.209 151 E C 0.205 176.830 176.600 0.043 0.000 0.971 151 E CA -0.079 56.354 56.400 0.055 0.000 0.988 151 E CB 0.929 30.647 29.700 0.029 0.000 1.029 151 E HN 0.526 nan 8.360 nan 0.000 0.496 152 R N 0.600 121.123 120.500 0.038 0.000 2.680 152 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 152 R C -1.547 174.771 176.300 0.030 0.000 1.026 152 R CA -0.908 55.208 56.100 0.027 0.000 0.889 152 R CB 0.928 31.238 30.300 0.017 0.000 1.241 152 R HN -0.253 nan 8.270 nan 0.000 0.463 153 D N 2.259 122.672 120.400 0.021 0.000 2.417 153 D HA 0.044 4.684 4.640 -0.000 0.000 0.250 153 D C 0.343 176.650 176.300 0.012 0.000 1.166 153 D CA 0.021 54.030 54.000 0.015 0.000 0.881 153 D CB 0.831 41.632 40.800 0.002 0.000 1.164 153 D HN 0.530 nan 8.370 nan 0.000 0.467 154 M N 2.510 122.120 119.600 0.017 0.000 2.333 154 M HA 0.280 4.759 4.480 -0.000 0.000 0.257 154 M C 0.982 177.290 176.300 0.015 0.000 1.078 154 M CA 0.184 55.492 55.300 0.013 0.000 1.005 154 M CB -0.495 32.111 32.600 0.010 0.000 1.444 154 M HN 0.640 nan 8.290 nan 0.000 0.496 155 G N 1.470 110.274 108.800 0.008 0.000 2.500 155 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 155 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 155 G C -0.903 174.006 174.900 0.015 0.000 1.283 155 G CA -0.943 44.161 45.100 0.008 0.000 0.960 155 G HN 0.176 nan 8.290 nan 0.000 0.528 156 K N -0.654 119.775 120.400 0.048 0.000 2.508 156 K HA 0.571 4.891 4.320 -0.000 0.000 0.260 156 K C -0.089 176.629 176.600 0.197 0.000 0.949 156 K CA -0.879 55.494 56.287 0.144 0.000 0.834 156 K CB 1.958 34.481 32.500 0.038 0.000 1.365 156 K HN 0.585 nan 8.250 nan 0.000 0.437 157 L N 4.194 125.605 121.223 0.314 0.000 2.462 157 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 157 L C -0.817 176.053 176.870 -0.000 0.000 1.166 157 L CA -0.950 53.881 54.840 -0.015 0.000 0.880 157 L CB 0.316 42.163 42.059 -0.353 0.000 1.142 157 L HN 0.387 nan 8.230 nan 0.000 0.473 158 P HA -0.069 nan 4.420 nan 0.000 0.222 158 P C 1.019 178.305 177.300 -0.023 0.000 1.153 158 P CA 0.804 63.900 63.100 -0.007 0.000 0.798 158 P CB 0.302 32.000 31.700 -0.004 0.000 0.796 159 G N -1.085 107.683 108.800 -0.053 0.000 3.262 159 G HA2 0.119 4.079 3.960 -0.000 0.000 0.228 159 G HA3 0.119 4.079 3.960 -0.000 0.000 0.228 159 G C 0.073 174.930 174.900 -0.072 0.000 1.197 159 G CA 0.213 45.281 45.100 -0.052 0.000 0.819 159 G HN 0.348 nan 8.290 nan 0.000 0.531 160 T N -3.032 111.476 114.554 -0.076 0.000 2.900 160 T HA 0.521 4.871 4.350 -0.000 0.000 0.303 160 T C 0.522 175.211 174.700 -0.018 0.000 1.142 160 T CA 0.657 62.710 62.100 -0.078 0.000 1.007 160 T CB 1.724 70.487 68.868 -0.174 0.000 1.156 160 T HN 0.162 nan 8.240 nan 0.000 0.490 161 Q N 1.709 121.500 119.800 -0.015 0.000 2.247 161 Q HA 0.364 4.704 4.340 -0.000 0.000 0.211 161 Q C 0.627 176.636 176.000 0.016 0.000 0.861 161 Q CA 0.312 56.119 55.803 0.006 0.000 0.949 161 Q CB -0.198 28.535 28.738 -0.007 0.000 1.115 161 Q HN 0.695 nan 8.270 nan 0.000 0.507 162 K N 0.848 121.256 120.400 0.013 0.000 2.355 162 K HA 0.556 4.876 4.320 -0.000 0.000 0.270 162 K C 0.003 176.663 176.600 0.101 0.000 1.003 162 K CA 0.116 56.413 56.287 0.016 0.000 0.957 162 K CB 1.218 33.700 32.500 -0.032 0.000 0.939 162 K HN 0.478 nan 8.250 nan 0.000 0.482 163 A N 3.950 126.785 122.820 0.025 0.000 2.440 163 A HA 0.178 4.498 4.320 -0.000 0.000 0.251 163 A C -0.277 177.307 177.584 0.001 0.000 1.089 163 A CA -0.047 51.975 52.037 -0.024 0.000 0.779 163 A CB 0.010 18.972 19.000 -0.063 0.000 1.022 163 A HN 0.925 nan 8.150 nan 0.000 0.492 164 H N -0.539 118.475 119.070 -0.092 0.000 3.014 164 H HA 0.630 5.186 4.556 -0.000 0.000 0.337 164 H C -1.702 173.627 175.328 0.001 0.000 1.320 164 H CA -0.721 55.263 56.048 -0.108 0.000 1.128 164 H CB 0.847 30.529 29.762 -0.134 0.000 1.862 164 H HN 0.368 nan 8.280 nan 0.000 0.536 165 T N 2.786 117.396 114.554 0.094 0.000 2.847 165 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 165 T C 0.613 175.598 174.700 0.475 0.000 0.998 165 T CA -0.632 61.538 62.100 0.117 0.000 0.967 165 T CB 0.667 69.494 68.868 -0.068 0.000 0.954 165 T HN 0.391 nan 8.240 nan 0.000 0.441 166 I N 4.890 125.658 120.570 0.330 0.000 2.556 166 I HA 0.210 4.379 4.170 -0.000 0.000 0.284 166 I C -1.997 174.191 176.117 0.118 0.000 1.114 166 I CA -2.165 59.250 61.300 0.192 0.000 1.418 166 I CB 0.705 38.762 38.000 0.095 0.000 1.394 166 I HN 0.277 nan 8.210 nan 0.000 0.552 167 P HA 0.017 nan 4.420 nan 0.000 0.269 167 P C 0.216 177.310 177.300 -0.344 0.000 1.215 167 P CA -0.099 62.726 63.100 -0.459 0.000 0.780 167 P CB 0.627 31.782 31.700 -0.908 0.000 0.898 168 S N 0.254 115.752 115.700 -0.338 0.000 2.511 168 S HA 0.550 5.020 4.470 -0.000 0.000 0.214 168 S C 0.520 174.983 174.600 -0.228 0.000 0.997 168 S CA 0.230 58.314 58.200 -0.193 0.000 0.908 168 S CB -0.000 63.145 63.200 -0.091 0.000 0.803 168 S HN 0.638 nan 8.310 nan 0.000 0.504 169 A N -0.055 122.508 122.820 -0.428 0.000 2.586 169 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 169 A C -2.188 175.013 177.584 -0.637 0.000 1.086 169 A CA -0.881 50.975 52.037 -0.300 0.000 0.665 169 A CB 0.563 19.533 19.000 -0.050 0.000 1.279 169 A HN 0.284 nan 8.150 nan 0.000 0.423 170 Y N -0.186 120.124 120.300 0.016 0.000 2.534 170 Y HA 0.720 5.270 4.550 -0.000 0.000 0.345 170 Y C -0.402 175.705 175.900 0.345 0.000 1.031 170 Y CA -0.525 57.543 58.100 -0.054 0.000 1.022 170 Y CB 1.747 39.931 38.460 -0.460 0.000 1.292 170 Y HN 0.890 nan 8.280 nan 0.000 0.459 171 W N 0.962 122.557 121.300 0.493 0.000 2.975 171 W HA 0.827 5.487 4.660 -0.000 0.000 0.342 171 W C -1.914 174.927 176.519 0.536 0.000 1.168 171 W CA -1.217 56.411 57.345 0.472 0.000 1.141 171 W CB 2.074 31.677 29.460 0.238 0.000 1.445 171 W HN 0.534 nan 8.180 nan 0.000 0.560 172 K N 1.420 122.285 120.400 0.775 0.000 2.535 172 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 172 K C -2.135 174.812 176.600 0.579 0.000 0.942 172 K CA -0.557 56.073 56.287 0.571 0.000 0.798 172 K CB 2.802 35.514 32.500 0.353 0.000 1.267 172 K HN 0.389 nan 8.250 nan 0.000 0.434 173 V N 5.835 126.045 119.914 0.493 0.000 2.487 173 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 173 V C -0.520 175.827 176.094 0.422 0.000 1.028 173 V CA -0.659 61.868 62.300 0.378 0.000 0.860 173 V CB 1.455 33.372 31.823 0.157 0.000 0.991 173 V HN 0.650 nan 8.190 nan 0.000 0.427 174 I N 5.592 126.457 120.570 0.493 0.000 2.730 174 I HA 0.709 4.879 4.170 -0.000 0.000 0.298 174 I C -0.951 175.509 176.117 0.573 0.000 1.089 174 I CA -0.645 60.902 61.300 0.412 0.000 1.041 174 I CB 2.187 40.379 38.000 0.320 0.000 1.235 174 I HN 0.684 nan 8.210 nan 0.000 0.423 175 F N 4.842 125.004 119.950 0.354 0.000 2.645 175 F HA 0.825 5.352 4.527 0.000 0.000 0.310 175 F C -1.253 174.682 175.800 0.224 0.000 1.102 175 F CA -1.152 57.009 58.000 0.269 0.000 0.952 175 F CB 1.050 40.105 39.000 0.092 0.000 1.326 175 F HN 0.325 nan 8.300 nan 0.000 0.456 176 I N 0.170 120.961 120.570 0.368 0.000 2.750 176 I HA 0.666 4.836 4.170 -0.000 0.000 0.308 176 I C 0.122 176.431 176.117 0.321 0.000 1.016 176 I CA -0.878 60.556 61.300 0.223 0.000 1.098 176 I CB 1.549 39.655 38.000 0.177 0.000 1.279 176 I HN 0.853 nan 8.210 nan 0.000 0.454 177 N N 2.786 121.627 118.700 0.234 0.000 2.869 177 N HA -0.330 4.409 4.740 -0.000 0.000 0.185 177 N C 0.579 176.287 175.510 0.331 0.000 0.446 177 N CA 2.538 55.729 53.050 0.235 0.000 1.773 177 N CB -1.240 37.328 38.487 0.135 0.000 1.411 177 N HN 0.934 nan 8.380 nan 0.000 0.389 178 N N -0.462 118.383 118.700 0.242 0.000 2.511 178 N HA 0.305 5.045 4.740 -0.000 0.000 0.190 178 N C -0.167 175.362 175.510 0.031 0.000 1.037 178 N CA 0.816 53.952 53.050 0.143 0.000 0.895 178 N CB 0.576 39.077 38.487 0.024 0.000 1.149 178 N HN 0.461 nan 8.380 nan 0.000 0.437 179 S N -1.123 114.466 115.700 -0.186 0.000 2.558 179 S HA 0.239 4.709 4.470 -0.000 0.000 0.277 179 S C -2.573 171.530 174.600 -0.827 0.000 1.143 179 S CA -1.183 56.549 58.200 -0.779 0.000 0.865 179 S CB 1.389 64.285 63.200 -0.507 0.000 1.102 179 S HN -0.118 nan 8.310 nan 0.000 0.454 180 P HA 0.085 nan 4.420 nan 0.000 0.230 180 P C 1.221 178.256 177.300 -0.441 0.000 1.158 180 P CA 1.025 63.612 63.100 -0.856 0.000 0.769 180 P CB -0.181 30.525 31.700 -1.658 0.000 0.807 181 A N 0.418 122.970 122.820 -0.447 0.000 2.019 181 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 181 A C 2.054 179.554 177.584 -0.139 0.000 1.164 181 A CA 2.275 54.165 52.037 -0.246 0.000 0.644 181 A CB -1.048 17.813 19.000 -0.232 0.000 0.805 181 A HN 0.258 nan 8.150 nan 0.000 0.449 182 V N -4.751 115.076 119.914 -0.145 0.000 3.426 182 V HA 0.314 4.434 4.120 -0.000 0.000 0.279 182 V C 0.047 176.094 176.094 -0.078 0.000 1.544 182 V CA -0.058 62.191 62.300 -0.086 0.000 1.017 182 V CB -0.818 30.954 31.823 -0.086 0.000 0.821 182 V HN 0.346 nan 8.190 nan 0.000 0.432 183 N N 0.402 119.060 118.700 -0.069 0.000 2.404 183 N HA 0.525 5.265 4.740 -0.000 0.000 0.297 183 N C -0.881 174.682 175.510 0.088 0.000 1.163 183 N CA -0.783 52.233 53.050 -0.056 0.000 0.864 183 N CB 0.679 39.190 38.487 0.039 0.000 1.247 183 N HN 0.226 nan 8.380 nan 0.000 0.510 184 H N 0.700 119.834 119.070 0.107 0.000 2.948 184 H HA 0.066 4.622 4.556 -0.000 0.000 0.351 184 H C -0.595 174.853 175.328 0.200 0.000 1.079 184 H CA 0.430 56.510 56.048 0.053 0.000 1.407 184 H CB 0.050 29.830 29.762 0.030 0.000 1.373 184 H HN 0.570 nan 8.280 nan 0.000 0.605 185 Y N -1.552 118.928 120.300 0.299 0.000 2.689 185 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 185 Y C -1.240 174.817 175.900 0.261 0.000 1.190 185 Y CA -1.331 56.972 58.100 0.338 0.000 1.063 185 Y CB 0.890 39.589 38.460 0.398 0.000 1.294 185 Y HN 0.762 nan 8.280 nan 0.000 0.466 186 A N 0.719 123.836 122.820 0.494 0.000 2.612 186 A HA 0.964 5.283 4.320 -0.000 0.000 0.293 186 A C -1.814 175.892 177.584 0.204 0.000 1.075 186 A CA -0.411 51.749 52.037 0.206 0.000 0.680 186 A CB 1.223 20.323 19.000 0.165 0.000 1.279 186 A HN 1.954 nan 8.150 nan 0.000 0.411 187 A N 0.398 123.143 122.820 -0.124 0.000 2.488 187 A HA 0.858 5.177 4.320 -0.000 0.000 0.298 187 A C -1.508 175.890 177.584 -0.309 0.000 1.044 187 A CA -0.361 51.662 52.037 -0.024 0.000 0.693 187 A CB 0.741 19.745 19.000 0.007 0.000 1.272 187 A HN 1.080 nan 8.150 nan 0.000 0.402 188 F N 0.953 121.016 119.950 0.188 0.000 2.588 188 F HA 0.781 5.308 4.527 -0.000 0.000 0.314 188 F C -0.509 175.330 175.800 0.064 0.000 1.069 188 F CA -0.903 57.139 58.000 0.070 0.000 0.931 188 F CB 2.467 41.530 39.000 0.105 0.000 1.260 188 F HN 0.483 nan 8.300 nan 0.000 0.465 189 L N 2.942 124.182 121.223 0.028 0.000 2.470 189 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 189 L C -2.077 174.724 176.870 -0.116 0.000 0.964 189 L CA -0.696 54.224 54.840 0.133 0.000 0.839 189 L CB 1.281 43.446 42.059 0.177 0.000 1.276 189 L HN 0.430 nan 8.230 nan 0.000 0.403 190 F N 2.454 122.576 119.950 0.286 0.000 2.507 190 F HA 0.449 4.976 4.527 -0.000 0.000 0.325 190 F C 0.251 176.078 175.800 0.045 0.000 1.116 190 F CA -0.729 57.304 58.000 0.055 0.000 0.930 190 F CB 1.696 40.731 39.000 0.059 0.000 1.146 190 F HN 0.519 nan 8.300 nan 0.000 0.447 191 D N 1.366 121.852 120.400 0.142 0.000 2.339 191 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 191 D C 1.082 177.428 176.300 0.077 0.000 1.115 191 D CA -0.009 54.043 54.000 0.086 0.000 0.917 191 D CB 1.038 41.880 40.800 0.072 0.000 1.192 191 D HN 0.466 nan 8.370 nan 0.000 0.428 192 Q N 1.474 121.296 119.800 0.037 0.000 2.197 192 Q HA -0.178 4.162 4.340 -0.000 0.000 0.207 192 Q C 0.628 176.640 176.000 0.021 0.000 0.984 192 Q CA 1.359 57.184 55.803 0.038 0.000 0.869 192 Q CB -0.269 28.470 28.738 0.000 0.000 0.906 192 Q HN 0.577 nan 8.270 nan 0.000 0.426 193 N N 0.120 118.835 118.700 0.024 0.000 2.362 193 N HA 0.015 4.755 4.740 -0.000 0.000 0.211 193 N C -0.564 174.967 175.510 0.034 0.000 1.170 193 N CA -0.212 52.854 53.050 0.026 0.000 0.828 193 N CB 0.385 38.891 38.487 0.032 0.000 1.034 193 N HN -0.024 nan 8.380 nan 0.000 0.475 194 T N 2.703 117.269 114.554 0.020 0.000 2.908 194 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 194 T C -2.175 172.547 174.700 0.037 0.000 1.019 194 T CA -0.730 61.376 62.100 0.010 0.000 1.152 194 T CB 0.630 69.446 68.868 -0.086 0.000 0.966 194 T HN 0.048 nan 8.240 nan 0.000 0.540 195 P HA 0.148 nan 4.420 nan 0.000 0.269 195 P C 1.032 178.374 177.300 0.070 0.000 1.215 195 P CA -0.597 62.549 63.100 0.076 0.000 0.780 195 P CB 0.611 32.372 31.700 0.102 0.000 0.898 196 K N 2.088 122.518 120.400 0.051 0.000 2.089 196 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 196 K C 1.710 178.347 176.600 0.063 0.000 1.048 196 K CA 2.160 58.472 56.287 0.043 0.000 0.926 196 K CB -1.147 31.373 32.500 0.033 0.000 0.714 196 K HN 0.709 nan 8.250 nan 0.000 0.448 197 G N -0.451 108.395 108.800 0.077 0.000 3.371 197 G HA2 0.311 4.271 3.960 -0.000 0.000 0.248 197 G HA3 0.311 4.271 3.960 -0.000 0.000 0.248 197 G C 0.033 175.010 174.900 0.127 0.000 1.161 197 G CA 0.272 45.424 45.100 0.087 0.000 0.796 197 G HN 0.371 nan 8.290 nan 0.000 0.539 198 A N 0.614 123.540 122.820 0.177 0.000 2.477 198 A HA 0.388 4.708 4.320 -0.000 0.000 0.246 198 A C -0.008 177.765 177.584 0.316 0.000 1.078 198 A CA -0.216 51.995 52.037 0.290 0.000 0.770 198 A CB 0.402 19.663 19.000 0.435 0.000 1.011 198 A HN 0.212 nan 8.150 nan 0.000 0.494 199 D N 2.157 122.720 120.400 0.271 0.000 2.317 199 D HA 0.191 4.831 4.640 -0.000 0.000 0.252 199 D C 0.917 177.410 176.300 0.321 0.000 1.174 199 D CA -0.488 53.608 54.000 0.160 0.000 0.866 199 D CB 0.154 40.958 40.800 0.007 0.000 1.127 199 D HN 0.422 nan 8.370 nan 0.000 0.467 200 F N 2.194 122.379 119.950 0.391 0.000 2.333 200 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 200 F C 1.843 177.958 175.800 0.526 0.000 1.083 200 F CA 0.029 58.396 58.000 0.612 0.000 1.395 200 F CB -1.047 38.147 39.000 0.324 0.000 1.056 200 F HN 0.304 nan 8.300 nan 0.000 0.529 201 c N 0.885 119.297 118.600 -0.314 0.000 2.419 201 c HA -0.142 4.428 4.570 -0.000 0.000 0.283 201 c C 2.547 176.611 174.090 -0.043 0.000 1.373 201 c CA 0.965 57.218 56.329 -0.127 0.000 1.781 201 c CB -1.580 40.751 42.510 -0.298 0.000 1.886 201 c HN 0.597 nan 8.230 nan 0.000 0.520 202 Q N -0.540 119.126 119.800 -0.224 0.000 2.488 202 Q HA -0.004 4.336 4.340 -0.000 0.000 0.211 202 Q C 0.528 176.090 176.000 -0.730 0.000 0.967 202 Q CA 0.946 56.429 55.803 -0.533 0.000 0.926 202 Q CB -0.016 28.200 28.738 -0.870 0.000 0.992 202 Q HN 0.734 nan 8.270 nan 0.000 0.506 203 F N -0.005 120.018 119.950 0.123 0.000 2.684 203 F HA 0.263 4.790 4.527 -0.000 0.000 0.298 203 F C 0.267 176.072 175.800 0.008 0.000 1.120 203 F CA -0.553 57.447 58.000 -0.000 0.000 1.332 203 F CB 0.298 39.124 39.000 -0.289 0.000 0.986 203 F HN -0.241 nan 8.300 nan 0.000 0.524 204 R N 1.187 121.713 120.500 0.044 0.000 2.491 204 R HA 0.471 4.811 4.340 -0.000 0.000 0.283 204 R C -0.059 176.167 176.300 -0.123 0.000 1.072 204 R CA -0.109 55.871 56.100 -0.200 0.000 1.048 204 R CB 1.000 31.169 30.300 -0.219 0.000 0.983 204 R HN 0.182 nan 8.270 nan 0.000 0.450 205 V N -1.565 118.268 119.914 -0.135 0.000 3.103 205 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 205 V C -0.044 176.010 176.094 -0.066 0.000 1.322 205 V CA -1.039 61.221 62.300 -0.068 0.000 1.063 205 V CB 1.797 33.604 31.823 -0.026 0.000 1.090 205 V HN 0.847 nan 8.190 nan 0.000 0.462 206 T N -1.988 112.536 114.554 -0.050 0.000 2.927 206 T HA 0.558 4.908 4.350 -0.000 0.000 0.281 206 T C 0.879 175.517 174.700 -0.104 0.000 0.998 206 T CA 0.055 62.131 62.100 -0.040 0.000 1.019 206 T CB 1.483 70.330 68.868 -0.035 0.000 1.061 206 T HN 0.749 nan 8.240 nan 0.000 0.518 207 V N 0.920 120.743 119.914 -0.151 0.000 2.548 207 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 207 V C 2.495 178.420 176.094 -0.282 0.000 1.055 207 V CA 2.093 64.207 62.300 -0.310 0.000 1.065 207 V CB -0.996 30.502 31.823 -0.542 0.000 0.681 207 V HN 1.069 nan 8.190 nan 0.000 0.462 208 D N 0.339 120.625 120.400 -0.190 0.000 2.123 208 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 208 D C 2.161 178.368 176.300 -0.154 0.000 0.992 208 D CA 1.743 55.648 54.000 -0.158 0.000 0.833 208 D CB -0.062 40.678 40.800 -0.100 0.000 0.954 208 D HN 0.563 nan 8.370 nan 0.000 0.455 209 E N -0.323 119.797 120.200 -0.133 0.000 2.058 209 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 209 E C 2.281 178.779 176.600 -0.170 0.000 0.997 209 E CA 1.184 57.514 56.400 -0.116 0.000 0.801 209 E CB -0.180 29.471 29.700 -0.081 0.000 0.746 209 E HN 0.418 nan 8.360 nan 0.000 0.450 210 I N 0.982 121.400 120.570 -0.255 0.000 2.163 210 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 210 I C 2.412 178.270 176.117 -0.432 0.000 1.085 210 I CA 1.477 62.518 61.300 -0.432 0.000 1.347 210 I CB -0.368 37.244 38.000 -0.647 0.000 1.044 210 I HN 0.192 nan 8.210 nan 0.000 0.408 211 E N 0.898 120.875 120.200 -0.372 0.000 2.085 211 E HA -0.265 4.084 4.350 -0.000 0.000 0.194 211 E C 2.158 178.650 176.600 -0.179 0.000 0.994 211 E CA 1.308 57.539 56.400 -0.283 0.000 0.801 211 E CB -0.102 29.453 29.700 -0.243 0.000 0.743 211 E HN 0.456 nan 8.360 nan 0.000 0.453 212 K N 0.337 120.647 120.400 -0.150 0.000 2.211 212 K HA -0.070 4.249 4.320 -0.000 0.000 0.203 212 K C 1.942 178.497 176.600 -0.076 0.000 1.050 212 K CA 0.827 57.057 56.287 -0.094 0.000 0.945 212 K CB 0.060 32.514 32.500 -0.077 0.000 0.732 212 K HN -0.019 nan 8.250 nan 0.000 0.451 213 R N -0.248 120.192 120.500 -0.099 0.000 2.317 213 R HA 0.021 4.360 4.340 -0.000 0.000 0.208 213 R C 1.580 177.863 176.300 -0.030 0.000 0.914 213 R CA 1.105 57.172 56.100 -0.055 0.000 1.060 213 R CB 0.442 30.711 30.300 -0.051 0.000 1.015 213 R HN 0.253 nan 8.270 nan 0.000 0.498 214 T N -5.104 109.410 114.554 -0.066 0.000 2.964 214 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 214 T C 1.449 176.173 174.700 0.039 0.000 1.000 214 T CA 0.494 62.602 62.100 0.013 0.000 0.992 214 T CB 1.017 69.865 68.868 -0.032 0.000 1.087 214 T HN 0.217 nan 8.240 nan 0.000 0.489 215 G N 1.571 110.363 108.800 -0.013 0.000 2.157 215 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 215 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 215 G C -0.109 174.797 174.900 0.010 0.000 0.979 215 G CA 0.283 45.388 45.100 0.008 0.000 0.650 215 G HN 0.645 nan 8.290 nan 0.000 0.529 216 L N -0.136 121.072 121.223 -0.024 0.000 2.358 216 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 216 L C 0.626 177.429 176.870 -0.111 0.000 1.032 216 L CA -1.223 53.600 54.840 -0.028 0.000 0.805 216 L CB 1.517 43.564 42.059 -0.020 0.000 1.253 216 L HN 0.008 nan 8.230 nan 0.000 0.452 217 I N 1.930 122.434 120.570 -0.111 0.000 2.411 217 I HA 0.340 4.510 4.170 -0.000 0.000 0.284 217 I C -0.366 175.634 176.117 -0.195 0.000 1.012 217 I CA -0.274 60.942 61.300 -0.141 0.000 1.119 217 I CB 1.678 39.629 38.000 -0.081 0.000 1.261 217 I HN 0.378 nan 8.210 nan 0.000 0.448 218 I N 5.771 126.168 120.570 -0.288 0.000 2.532 218 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 218 I C -0.382 175.632 176.117 -0.171 0.000 1.014 218 I CA -0.035 61.046 61.300 -0.365 0.000 1.340 218 I CB 0.486 38.111 38.000 -0.624 0.000 1.422 218 I HN 0.581 nan 8.210 nan 0.000 0.528 219 W N 4.266 125.481 121.300 -0.142 0.000 5.963 219 W HA -0.243 4.416 4.660 -0.000 0.000 0.400 219 W C 1.205 177.638 176.519 -0.143 0.000 1.530 219 W CA 0.368 57.627 57.345 -0.144 0.000 1.004 219 W CB -2.173 27.177 29.460 -0.184 0.000 2.706 219 W HN 0.685 nan 8.180 nan 0.000 1.495 220 A N -0.244 122.608 122.820 0.053 0.000 2.178 220 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 220 A C 2.163 179.747 177.584 0.000 0.000 1.157 220 A CA 1.737 53.777 52.037 0.004 0.000 0.689 220 A CB -0.390 18.596 19.000 -0.023 0.000 0.787 220 A HN 0.622 nan 8.150 nan 0.000 0.465 221 G N -0.997 107.800 108.800 -0.004 0.000 3.088 221 G HA2 0.390 4.350 3.960 -0.000 0.000 0.217 221 G HA3 0.390 4.350 3.960 -0.000 0.000 0.217 221 G C 0.404 175.274 174.900 -0.051 0.000 1.159 221 G CA -0.359 44.725 45.100 -0.027 0.000 0.760 221 G HN 0.377 nan 8.290 nan 0.000 0.550 222 L N 0.849 122.041 121.223 -0.051 0.000 2.436 222 L HA 0.286 4.625 4.340 -0.000 0.000 0.265 222 L C -1.944 174.893 176.870 -0.056 0.000 1.168 222 L CA -1.836 52.956 54.840 -0.080 0.000 0.815 222 L CB 1.065 43.072 42.059 -0.087 0.000 1.109 222 L HN -0.103 nan 8.230 nan 0.000 0.462 223 P HA -0.016 nan 4.420 nan 0.000 0.267 223 P C -0.199 177.077 177.300 -0.039 0.000 1.200 223 P CA -0.106 62.966 63.100 -0.047 0.000 0.772 223 P CB 0.533 32.202 31.700 -0.052 0.000 0.855 224 D N 1.167 121.549 120.400 -0.030 0.000 2.123 224 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 224 D C 1.447 177.731 176.300 -0.026 0.000 0.992 224 D CA 1.468 55.453 54.000 -0.025 0.000 0.833 224 D CB -0.485 40.302 40.800 -0.021 0.000 0.954 224 D HN 0.572 nan 8.370 nan 0.000 0.455 225 D N 0.698 121.082 120.400 -0.026 0.000 2.178 225 D HA -0.114 4.525 4.640 -0.000 0.000 0.202 225 D C 2.061 178.345 176.300 -0.027 0.000 0.974 225 D CA 0.625 54.611 54.000 -0.024 0.000 0.841 225 D CB -0.433 40.354 40.800 -0.022 0.000 0.953 225 D HN 0.121 nan 8.370 nan 0.000 0.478 226 V N 1.040 120.932 119.914 -0.038 0.000 2.358 226 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 226 V C 2.821 178.892 176.094 -0.038 0.000 1.047 226 V CA 1.727 63.997 62.300 -0.049 0.000 1.035 226 V CB -0.652 31.122 31.823 -0.082 0.000 0.658 226 V HN 0.193 nan 8.190 nan 0.000 0.452 227 Q N -0.215 119.568 119.800 -0.028 0.000 2.050 227 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 227 Q C 2.445 178.434 176.000 -0.020 0.000 0.980 227 Q CA 1.818 57.615 55.803 -0.010 0.000 0.840 227 Q CB -0.407 28.323 28.738 -0.012 0.000 0.898 227 Q HN 0.672 nan 8.270 nan 0.000 0.424 228 A N 1.051 123.858 122.820 -0.022 0.000 1.902 228 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 228 A C 2.270 179.846 177.584 -0.012 0.000 1.181 228 A CA 1.959 53.983 52.037 -0.020 0.000 0.623 228 A CB -0.577 18.412 19.000 -0.018 0.000 0.818 228 A HN 0.469 nan 8.150 nan 0.000 0.443 229 S N -0.427 115.269 115.700 -0.007 0.000 2.406 229 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 229 S C 1.786 176.402 174.600 0.026 0.000 1.030 229 S CA 1.127 59.332 58.200 0.008 0.000 0.958 229 S CB -0.528 62.677 63.200 0.009 0.000 0.811 229 S HN 0.411 nan 8.310 nan 0.000 0.489 230 L N 0.552 121.784 121.223 0.016 0.000 2.270 230 L HA 0.205 4.545 4.340 -0.000 0.000 0.210 230 L C 2.445 179.320 176.870 0.008 0.000 1.104 230 L CA 0.704 55.564 54.840 0.033 0.000 0.804 230 L CB -0.321 41.704 42.059 -0.057 0.000 0.937 230 L HN 0.250 nan 8.230 nan 0.000 0.450 231 K N 0.204 120.590 120.400 -0.023 0.000 2.365 231 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 231 K C 1.774 178.348 176.600 -0.044 0.000 1.045 231 K CA 1.328 57.574 56.287 -0.070 0.000 0.962 231 K CB 0.044 32.477 32.500 -0.112 0.000 0.759 231 K HN 0.294 nan 8.250 nan 0.000 0.469 232 S N 0.221 115.917 115.700 -0.007 0.000 2.572 232 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 232 S C 0.126 174.746 174.600 0.033 0.000 0.963 232 S CA -0.452 57.747 58.200 -0.002 0.000 0.939 232 S CB 0.159 63.353 63.200 -0.009 0.000 0.804 232 S HN -0.062 nan 8.310 nan 0.000 0.480 233 K N 2.835 123.288 120.400 0.088 0.000 2.394 233 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 233 K C -3.285 173.426 176.600 0.185 0.000 0.967 233 K CA -2.293 54.066 56.287 0.120 0.000 0.855 233 K CB 1.007 33.595 32.500 0.148 0.000 1.101 233 K HN -0.053 nan 8.250 nan 0.000 0.433 234 P HA 0.116 nan 4.420 nan 0.000 0.268 234 P C -0.216 177.071 177.300 -0.022 0.000 1.204 234 P CA -0.146 62.983 63.100 0.049 0.000 0.768 234 P CB 0.980 32.663 31.700 -0.030 0.000 0.842 235 G N 0.877 109.596 108.800 -0.135 0.000 2.580 235 G HA2 0.355 4.315 3.960 -0.000 0.000 0.278 235 G HA3 0.355 4.315 3.960 -0.000 0.000 0.278 235 G C 0.797 175.488 174.900 -0.349 0.000 1.212 235 G CA -0.504 44.228 45.100 -0.614 0.000 0.939 235 G HN 0.423 nan 8.290 nan 0.000 0.513 236 V N -0.916 118.771 119.914 -0.378 0.000 3.621 236 V HA 0.186 4.306 4.120 -0.000 0.000 0.285 236 V C 2.107 178.048 176.094 -0.254 0.000 1.346 236 V CA 0.410 62.541 62.300 -0.281 0.000 1.104 236 V CB -0.233 31.399 31.823 -0.318 0.000 0.913 236 V HN 0.456 nan 8.190 nan 0.000 0.432 237 L N 1.594 122.715 121.223 -0.171 0.000 2.127 237 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 237 L C -0.196 176.722 176.870 0.080 0.000 1.089 237 L CA 2.376 57.213 54.840 -0.005 0.000 0.757 237 L CB -1.403 40.747 42.059 0.153 0.000 0.899 237 L HN 0.292 nan 8.230 nan 0.000 0.434 238 P HA -0.149 nan 4.420 nan 0.000 0.219 238 P C 1.262 178.647 177.300 0.142 0.000 1.146 238 P CA 1.035 64.283 63.100 0.246 0.000 0.808 238 P CB 0.102 31.939 31.700 0.229 0.000 0.779 239 E N -0.771 119.447 120.200 0.030 0.000 2.204 239 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 239 E C 1.573 178.188 176.600 0.024 0.000 0.990 239 E CA 0.807 57.207 56.400 0.001 0.000 0.821 239 E CB -0.802 28.862 29.700 -0.060 0.000 0.750 239 E HN 0.246 nan 8.360 nan 0.000 0.477 240 L N -0.587 120.661 121.223 0.041 0.000 2.558 240 L HA 0.128 4.468 4.340 -0.000 0.000 0.225 240 L C 1.287 178.219 176.870 0.104 0.000 1.128 240 L CA 0.266 55.144 54.840 0.064 0.000 0.868 240 L CB -0.021 42.084 42.059 0.076 0.000 1.006 240 L HN 0.171 nan 8.230 nan 0.000 0.454 241 M N -0.956 118.737 119.600 0.155 0.000 2.404 241 M HA 0.284 4.763 4.480 -0.000 0.000 0.271 241 M C 1.183 177.619 176.300 0.227 0.000 1.128 241 M CA 0.319 55.754 55.300 0.225 0.000 0.982 241 M CB 0.855 33.668 32.600 0.354 0.000 1.445 241 M HN 0.247 nan 8.290 nan 0.000 0.495 242 G N 0.260 109.133 108.800 0.122 0.000 2.175 242 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 242 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 242 G C 0.073 174.974 174.900 0.003 0.000 0.982 242 G CA -0.380 44.758 45.100 0.064 0.000 0.641 242 G HN 0.490 nan 8.290 nan 0.000 0.527 243 c N 1.753 120.360 118.600 0.010 0.000 2.534 243 c HA 0.772 5.341 4.570 -0.000 0.000 0.385 243 c C 0.544 174.617 174.090 -0.029 0.000 1.264 243 c CA -0.771 55.532 56.329 -0.043 0.000 2.342 243 c CB 1.329 43.836 42.510 -0.005 0.000 2.564 243 c HN 0.426 nan 8.230 nan 0.000 0.603 244 K N 1.451 121.823 120.400 -0.046 0.000 2.238 244 K HA 0.459 4.779 4.320 -0.000 0.000 0.239 244 K C -0.096 176.477 176.600 -0.044 0.000 0.987 244 K CA -0.381 55.882 56.287 -0.040 0.000 0.857 244 K CB 0.652 33.129 32.500 -0.039 0.000 1.154 244 K HN 0.933 nan 8.250 nan 0.000 0.439 245 N N 0.000 118.675 118.700 -0.041 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 245 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667