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 1mza_1_A DATA FIRST_RESID 14 DATA SEQUENCE MEIIGGKEVS PHSRPFMASI QYXGGHHVcG GVLIDPQWVL TAAHcQKGQS DATA SEQUENCE PTVVLGAHSL SKNEASKQTL EIKKFIPFSR VTSDPQSNDI MLVKLQTAAK DATA SEQUENCE LNKHVKMLHI RSKXTSLRSG TKcKVTGWGA TDPDLRXPSD TLREVTVTVL DATA SEQUENCE SRKLcNSYYD PFITKDMVcA GDAKKDScKG DAGGPLIcKX XXXGVFHAIV DATA SEQUENCE SGGHXEcGVT KPGIYTLLKK YQTWIKSNLV PPHTN 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.301 176.300 0.001 0.000 1.140 14 M CA 0.000 55.301 55.300 0.001 0.000 0.988 14 M CB 0.000 32.600 32.600 0.001 0.000 1.302 15 E N 1.006 121.207 120.200 0.002 0.000 2.389 15 E HA 0.581 4.931 4.350 -0.000 0.000 0.281 15 E C -1.233 175.368 176.600 0.003 0.000 1.072 15 E CA -0.401 56.001 56.400 0.002 0.000 0.845 15 E CB 1.567 31.268 29.700 0.001 0.000 1.239 15 E HN 0.112 nan 8.360 nan 0.000 0.434 16 I N 2.414 122.986 120.570 0.003 0.000 8.603 16 I HA -0.204 3.966 4.170 -0.000 0.000 0.126 16 I C -0.864 175.256 176.117 0.005 0.000 1.853 16 I CA 0.986 62.288 61.300 0.004 0.000 2.050 16 I CB -1.152 36.850 38.000 0.004 0.000 3.850 16 I HN 0.690 nan 8.210 nan 0.000 0.173 17 I N 5.236 125.810 120.570 0.007 0.000 2.784 17 I HA 0.534 4.703 4.170 -0.000 0.000 0.274 17 I C -0.364 175.759 176.117 0.010 0.000 1.578 17 I CA 0.744 62.049 61.300 0.007 0.000 1.200 17 I CB 1.378 39.381 38.000 0.006 0.000 1.592 17 I HN 0.887 nan 8.210 nan 0.000 0.409 18 G N 4.822 113.629 108.800 0.011 0.000 3.627 18 G HA2 0.699 4.659 3.960 -0.000 0.000 0.295 18 G HA3 0.699 4.659 3.960 -0.000 0.000 0.295 18 G C -0.175 174.733 174.900 0.013 0.000 2.784 18 G CA 0.116 45.226 45.100 0.016 0.000 0.644 18 G HN 1.652 nan 8.290 nan 0.000 0.341 19 G N 0.629 109.433 108.800 0.007 0.000 2.881 19 G HA2 0.140 4.100 3.960 -0.000 0.000 0.597 19 G HA3 0.140 4.100 3.960 -0.000 0.000 0.597 19 G C -0.658 174.236 174.900 -0.011 0.000 1.188 19 G CA -0.631 44.468 45.100 -0.003 0.000 1.218 19 G HN 0.651 nan 8.290 nan 0.000 0.544 20 K N 1.300 121.691 120.400 -0.015 0.000 2.206 20 K HA 0.482 4.802 4.320 -0.000 0.000 0.264 20 K C 0.443 177.027 176.600 -0.027 0.000 0.967 20 K CA -0.774 55.503 56.287 -0.016 0.000 0.844 20 K CB 1.182 33.676 32.500 -0.011 0.000 1.099 20 K HN 0.469 nan 8.250 nan 0.000 0.441 21 E N 3.666 123.854 120.200 -0.020 0.000 2.366 21 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 21 E C -0.217 176.379 176.600 -0.005 0.000 1.015 21 E CA -0.517 55.876 56.400 -0.012 0.000 0.906 21 E CB 0.676 30.387 29.700 0.018 0.000 0.979 21 E HN 0.440 nan 8.360 nan 0.000 0.443 22 V N 2.261 122.170 119.914 -0.009 0.000 2.953 22 V HA 0.235 4.355 4.120 -0.000 0.000 0.304 22 V C 0.412 176.452 176.094 -0.091 0.000 1.073 22 V CA -0.767 61.507 62.300 -0.044 0.000 1.064 22 V CB 1.603 33.379 31.823 -0.079 0.000 1.047 22 V HN 0.647 nan 8.190 nan 0.000 0.478 23 S N 4.293 119.918 115.700 -0.125 0.000 2.546 23 S HA 0.206 4.676 4.470 -0.000 0.000 0.290 23 S C -2.074 172.309 174.600 -0.360 0.000 1.290 23 S CA -0.725 57.359 58.200 -0.193 0.000 1.069 23 S CB -0.034 63.096 63.200 -0.118 0.000 0.846 23 S HN 0.930 nan 8.310 nan 0.000 0.495 24 P HA -0.022 nan 4.420 nan 0.000 0.256 24 P C -0.308 176.671 177.300 -0.536 0.000 1.173 24 P CA 0.718 63.227 63.100 -0.985 0.000 0.768 24 P CB -0.116 31.044 31.700 -0.900 0.000 0.758 25 H N 0.797 119.734 119.070 -0.222 0.000 3.022 25 H HA -0.110 4.446 4.556 -0.000 0.000 0.258 25 H C 0.985 176.268 175.328 -0.076 0.000 1.212 25 H CA 1.129 57.104 56.048 -0.121 0.000 1.126 25 H CB -2.320 27.311 29.762 -0.219 0.000 1.267 25 H HN 0.570 nan 8.280 nan 0.000 0.345 26 S N -0.633 115.032 115.700 -0.059 0.000 2.593 26 S HA 0.189 4.659 4.470 -0.000 0.000 0.217 26 S C 1.117 175.638 174.600 -0.132 0.000 0.966 26 S CA 0.087 58.252 58.200 -0.057 0.000 0.914 26 S CB 0.450 63.607 63.200 -0.073 0.000 0.776 26 S HN 0.172 nan 8.310 nan 0.000 0.523 27 R N 1.407 121.742 120.500 -0.276 0.000 2.835 27 R HA 0.431 4.771 4.340 -0.000 0.000 0.290 27 R C -2.511 173.291 176.300 -0.830 0.000 1.410 27 R CA -2.304 53.355 56.100 -0.736 0.000 1.590 27 R CB 0.360 30.239 30.300 -0.701 0.000 1.288 27 R HN 0.161 nan 8.270 nan 0.000 0.637 28 P HA -0.189 nan 4.420 nan 0.000 0.221 28 P C 0.482 177.719 177.300 -0.105 0.000 1.141 28 P CA 1.112 64.127 63.100 -0.142 0.000 0.794 28 P CB -0.002 31.698 31.700 -0.000 0.000 0.764 29 F N -4.144 115.825 119.950 0.033 0.000 2.743 29 F HA 0.243 4.770 4.527 -0.000 0.000 0.297 29 F C 0.927 176.752 175.800 0.042 0.000 1.131 29 F CA -0.414 57.593 58.000 0.010 0.000 1.426 29 F CB -1.300 37.659 39.000 -0.068 0.000 1.116 29 F HN -0.262 nan 8.300 nan 0.000 0.583 30 M N 2.163 121.701 119.600 -0.104 0.000 2.248 30 M HA 0.374 4.854 4.480 -0.000 0.000 0.345 30 M C 0.076 176.547 176.300 0.284 0.000 1.243 30 M CA -0.325 55.051 55.300 0.127 0.000 1.090 30 M CB 0.117 32.691 32.600 -0.043 0.000 1.683 30 M HN 0.320 nan 8.290 nan 0.000 0.450 31 A N 2.698 125.730 122.820 0.352 0.000 2.401 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.310 31 A C -0.504 177.265 177.584 0.309 0.000 1.075 31 A CA -0.629 51.576 52.037 0.280 0.000 0.746 31 A CB 1.551 20.665 19.000 0.190 0.000 1.277 31 A HN 0.673 nan 8.150 nan 0.000 0.425 32 S N 1.646 117.402 115.700 0.093 0.000 2.448 32 S HA 0.532 5.002 4.470 -0.000 0.000 0.320 32 S C -0.606 173.969 174.600 -0.041 0.000 1.071 32 S CA -0.451 57.732 58.200 -0.028 0.000 1.113 32 S CB -0.570 62.404 63.200 -0.377 0.000 0.972 32 S HN 0.449 nan 8.310 nan 0.000 0.465 33 I N 5.030 125.573 120.570 -0.045 0.000 2.471 33 I HA 0.273 4.442 4.170 -0.000 0.000 0.286 33 I C 0.535 176.595 176.117 -0.096 0.000 1.079 33 I CA 0.769 62.042 61.300 -0.045 0.000 1.398 33 I CB 0.852 38.876 38.000 0.040 0.000 1.403 33 I HN 0.618 nan 8.210 nan 0.000 0.530 34 Q N 5.040 124.778 119.800 -0.105 0.000 2.372 34 Q HA 0.555 4.895 4.340 -0.000 0.000 0.273 34 Q C -1.502 174.422 176.000 -0.126 0.000 1.078 34 Q CA -0.764 55.006 55.803 -0.055 0.000 0.806 34 Q CB 2.704 31.405 28.738 -0.062 0.000 1.332 34 Q HN 0.453 nan 8.270 nan 0.000 0.435 38 G N -0.280 108.525 108.800 0.007 0.000 2.157 38 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 38 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 38 G C -0.016 174.701 174.900 -0.304 0.000 0.979 38 G CA 0.496 45.510 45.100 -0.144 0.000 0.650 38 G HN 0.891 nan 8.290 nan 0.000 0.529 39 H N -0.898 118.191 119.070 0.033 0.000 2.469 39 H HA 0.591 5.147 4.556 -0.000 0.000 0.342 39 H C 0.168 175.544 175.328 0.080 0.000 1.115 39 H CA -0.484 55.593 56.048 0.048 0.000 1.204 39 H CB 1.066 30.863 29.762 0.058 0.000 1.492 39 H HN 0.441 nan 8.280 nan 0.000 0.499 40 H N 2.440 121.536 119.070 0.043 0.000 2.803 40 H HA 0.224 4.780 4.556 -0.000 0.000 0.330 40 H C 0.724 176.112 175.328 0.099 0.000 1.057 40 H CA 0.009 56.059 56.048 0.004 0.000 1.458 40 H CB 0.696 30.389 29.762 -0.115 0.000 1.470 40 H HN 0.445 nan 8.280 nan 0.000 0.560 41 V N 1.210 120.988 119.914 -0.227 0.000 3.497 41 V HA 0.327 4.446 4.120 -0.000 0.000 0.272 41 V C 0.260 176.228 176.094 -0.210 0.000 1.474 41 V CA 0.095 62.356 62.300 -0.065 0.000 1.025 41 V CB -0.468 31.399 31.823 0.073 0.000 0.820 41 V HN 0.680 nan 8.190 nan 0.000 0.437 42 c N -0.334 117.902 118.600 -0.607 0.000 3.312 42 c HA 0.808 5.378 4.570 -0.000 0.000 0.332 42 c C 0.751 174.744 174.090 -0.161 0.000 1.340 42 c CA -0.241 55.936 56.329 -0.254 0.000 1.265 42 c CB 1.145 43.672 42.510 0.029 0.000 1.563 42 c HN 0.688 nan 8.230 nan 0.000 0.471 43 G N -0.225 108.711 108.800 0.225 0.000 2.557 43 G HA2 0.819 4.779 3.960 -0.000 0.000 0.302 43 G HA3 0.819 4.779 3.960 -0.000 0.000 0.302 43 G C -0.277 174.796 174.900 0.288 0.000 1.311 43 G CA 0.135 45.478 45.100 0.404 0.000 1.030 43 G HN 1.603 nan 8.290 nan 0.000 0.509 44 G N -2.662 106.323 108.800 0.308 0.000 2.387 44 G HA2 0.521 4.481 3.960 -0.000 0.000 0.294 44 G HA3 0.521 4.481 3.960 -0.000 0.000 0.294 44 G C -1.915 173.135 174.900 0.250 0.000 1.509 44 G CA -0.397 44.860 45.100 0.261 0.000 0.806 44 G HN 1.007 nan 8.290 nan 0.000 0.546 45 V N 0.733 120.779 119.914 0.221 0.000 2.555 45 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 45 V C -0.171 176.034 176.094 0.186 0.000 1.038 45 V CA -0.841 61.555 62.300 0.160 0.000 0.887 45 V CB 1.636 33.401 31.823 -0.097 0.000 0.991 45 V HN 0.823 nan 8.190 nan 0.000 0.434 46 L N 6.508 127.842 121.223 0.185 0.000 2.325 46 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 46 L C 0.711 177.690 176.870 0.182 0.000 1.089 46 L CA 0.477 55.424 54.840 0.179 0.000 0.836 46 L CB 0.414 42.569 42.059 0.160 0.000 1.184 46 L HN 0.738 nan 8.230 nan 0.000 0.444 47 I N -0.167 120.529 120.570 0.210 0.000 4.018 47 I HA 0.528 4.698 4.170 -0.000 0.000 0.337 47 I C -0.379 175.850 176.117 0.187 0.000 1.327 47 I CA -0.116 61.308 61.300 0.206 0.000 1.100 47 I CB 0.298 38.422 38.000 0.208 0.000 1.025 47 I HN 0.499 nan 8.210 nan 0.000 0.396 48 D N -0.014 120.514 120.400 0.213 0.000 2.683 48 D HA 0.288 4.927 4.640 -0.000 0.000 0.246 48 D C -2.342 174.076 176.300 0.197 0.000 1.238 48 D CA -1.081 53.046 54.000 0.212 0.000 0.759 48 D CB 2.282 43.242 40.800 0.268 0.000 1.349 48 D HN -0.350 nan 8.370 nan 0.000 0.426 49 P HA -0.147 nan 4.420 nan 0.000 0.217 49 P C 0.317 177.640 177.300 0.038 0.000 1.148 49 P CA 1.457 64.607 63.100 0.084 0.000 0.834 49 P CB 0.229 31.968 31.700 0.065 0.000 0.783 50 Q N -3.836 115.985 119.800 0.035 0.000 2.159 50 Q HA 0.104 4.444 4.340 -0.000 0.000 0.217 50 Q C -0.633 175.113 176.000 -0.423 0.000 0.818 50 Q CA -0.191 55.492 55.803 -0.200 0.000 1.008 50 Q CB 0.414 28.966 28.738 -0.310 0.000 1.148 50 Q HN 0.266 nan 8.270 nan 0.000 0.491 51 W N 0.168 121.459 121.300 -0.016 0.000 2.819 51 W HA 0.575 5.235 4.660 -0.000 0.000 0.337 51 W C -0.711 175.822 176.519 0.024 0.000 1.077 51 W CA -0.667 56.669 57.345 -0.015 0.000 1.226 51 W CB 1.416 30.855 29.460 -0.034 0.000 1.419 51 W HN -0.360 nan 8.180 nan 0.000 0.502 52 V N 4.052 124.125 119.914 0.264 0.000 2.656 52 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 52 V C -1.051 175.201 176.094 0.263 0.000 1.051 52 V CA -1.047 61.385 62.300 0.220 0.000 0.893 52 V CB 1.779 33.690 31.823 0.146 0.000 0.999 52 V HN 0.364 nan 8.190 nan 0.000 0.426 53 L N 4.419 125.806 121.223 0.273 0.000 2.309 53 L HA 0.901 5.241 4.340 -0.000 0.000 0.282 53 L C 0.002 177.054 176.870 0.304 0.000 1.036 53 L CA 1.014 56.034 54.840 0.299 0.000 0.806 53 L CB 1.733 43.997 42.059 0.342 0.000 1.220 53 L HN 0.902 nan 8.230 nan 0.000 0.429 54 T N 2.785 117.520 114.554 0.302 0.000 2.648 54 T HA 0.793 5.143 4.350 -0.000 0.000 0.304 54 T C -1.403 173.446 174.700 0.249 0.000 1.312 54 T CA -0.019 62.244 62.100 0.272 0.000 1.023 54 T CB 0.798 69.819 68.868 0.255 0.000 1.612 54 T HN 0.891 nan 8.240 nan 0.000 0.487 55 A N 0.493 123.440 122.820 0.211 0.000 2.316 55 A HA 0.752 5.072 4.320 -0.000 0.000 0.284 55 A C 1.537 179.227 177.584 0.177 0.000 1.115 55 A CA 0.258 52.396 52.037 0.167 0.000 0.812 55 A CB 0.316 19.403 19.000 0.145 0.000 1.064 55 A HN 1.323 nan 8.150 nan 0.000 0.489 56 A N 0.283 123.187 122.820 0.140 0.000 1.972 56 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 56 A C 1.838 179.478 177.584 0.093 0.000 1.169 56 A CA 1.835 53.946 52.037 0.123 0.000 0.635 56 A CB -0.922 18.131 19.000 0.088 0.000 0.810 56 A HN 1.051 nan 8.150 nan 0.000 0.446 57 H N -0.392 118.684 119.070 0.009 0.000 2.489 57 H HA -0.144 4.413 4.556 0.000 0.000 0.295 57 H C 1.276 176.588 175.328 -0.026 0.000 1.082 57 H CA 1.718 57.754 56.048 -0.022 0.000 1.295 57 H CB -0.225 29.522 29.762 -0.025 0.000 1.380 57 H HN 0.479 nan 8.280 nan 0.000 0.548 58 c N 1.271 119.903 118.600 0.054 0.000 2.539 58 c HA 0.098 4.668 4.570 -0.000 0.000 0.271 58 c C 1.353 175.404 174.090 -0.064 0.000 1.412 58 c CA -0.025 56.316 56.329 0.020 0.000 1.729 58 c CB -1.278 41.322 42.510 0.151 0.000 1.739 58 c HN 0.574 nan 8.230 nan 0.000 0.570 59 Q N 0.787 120.463 119.800 -0.208 0.000 2.193 59 Q HA 0.206 4.546 4.340 -0.000 0.000 0.246 59 Q C 0.995 176.773 176.000 -0.370 0.000 0.959 59 Q CA -0.409 55.139 55.803 -0.425 0.000 0.904 59 Q CB 0.762 29.178 28.738 -0.537 0.000 1.238 59 Q HN 0.050 nan 8.270 nan 0.000 0.469 60 K N 0.433 120.856 120.400 0.037 0.000 2.305 60 K HA 0.164 4.484 4.320 -0.000 0.000 0.199 60 K C 0.431 177.081 176.600 0.083 0.000 1.047 60 K CA 1.214 57.535 56.287 0.056 0.000 0.976 60 K CB 0.061 32.584 32.500 0.039 0.000 0.765 60 K HN 0.637 nan 8.250 nan 0.000 0.474 61 G N -1.315 107.536 108.800 0.084 0.000 3.407 61 G HA2 0.171 4.131 3.960 -0.000 0.000 0.187 61 G HA3 0.171 4.131 3.960 -0.000 0.000 0.187 61 G C -0.920 174.072 174.900 0.154 0.000 1.262 61 G CA -0.201 44.959 45.100 0.101 0.000 0.808 61 G HN 0.178 nan 8.290 nan 0.000 0.687 62 Q N -0.842 119.035 119.800 0.128 0.000 2.504 62 Q HA -0.166 4.174 4.340 -0.000 0.000 0.274 62 Q C 0.086 176.187 176.000 0.170 0.000 1.103 62 Q CA 0.419 56.324 55.803 0.170 0.000 0.962 62 Q CB -2.110 26.771 28.738 0.239 0.000 1.322 62 Q HN 0.639 nan 8.270 nan 0.000 0.500 63 S N 0.708 116.464 115.700 0.092 0.000 3.415 63 S HA -0.146 4.324 4.470 -0.000 0.000 0.257 63 S C -1.598 172.981 174.600 -0.035 0.000 0.773 63 S CA 0.813 59.030 58.200 0.028 0.000 1.382 63 S CB -0.730 62.477 63.200 0.012 0.000 1.146 63 S HN 0.350 nan 8.310 nan 0.000 0.432 64 P HA 0.280 nan 4.420 nan 0.000 0.276 64 P C 0.155 177.310 177.300 -0.241 0.000 1.230 64 P CA -0.063 62.822 63.100 -0.358 0.000 0.776 64 P CB 1.137 32.607 31.700 -0.384 0.000 0.888 65 T N -0.518 113.891 114.554 -0.240 0.000 2.812 65 T HA 0.583 4.932 4.350 -0.000 0.000 0.294 65 T C -0.790 173.823 174.700 -0.145 0.000 1.159 65 T CA -0.745 61.255 62.100 -0.168 0.000 1.008 65 T CB 1.097 69.892 68.868 -0.121 0.000 1.289 65 T HN 0.122 nan 8.240 nan 0.000 0.514 66 V N 0.920 120.768 119.914 -0.111 0.000 2.604 66 V HA 0.674 4.794 4.120 -0.000 0.000 0.305 66 V C -0.699 175.359 176.094 -0.061 0.000 1.043 66 V CA -0.758 61.498 62.300 -0.073 0.000 0.888 66 V CB 1.935 33.726 31.823 -0.054 0.000 0.995 66 V HN 0.890 nan 8.190 nan 0.000 0.429 67 V N 5.963 125.845 119.914 -0.054 0.000 2.378 67 V HA 0.497 4.617 4.120 -0.000 0.000 0.288 67 V C -0.472 175.622 176.094 0.001 0.000 1.016 67 V CA -0.443 61.827 62.300 -0.050 0.000 0.840 67 V CB 1.441 33.203 31.823 -0.101 0.000 0.994 67 V HN 0.540 nan 8.190 nan 0.000 0.431 68 L N 2.810 124.049 121.223 0.027 0.000 2.331 68 L HA 0.818 5.158 4.340 -0.000 0.000 0.268 68 L C 1.240 178.164 176.870 0.091 0.000 1.015 68 L CA 0.674 55.558 54.840 0.073 0.000 0.807 68 L CB 1.116 43.210 42.059 0.058 0.000 1.293 68 L HN 0.865 nan 8.230 nan 0.000 0.451 69 G N 0.933 109.810 108.800 0.128 0.000 2.341 69 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.292 69 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.292 69 G C 0.098 175.139 174.900 0.235 0.000 1.021 69 G CA 0.533 45.720 45.100 0.145 0.000 0.905 69 G HN 0.930 nan 8.290 nan 0.000 0.508 70 A N -1.593 121.410 122.820 0.305 0.000 2.350 70 A HA 0.914 5.234 4.320 -0.000 0.000 0.318 70 A C 0.340 178.172 177.584 0.414 0.000 1.132 70 A CA 0.509 52.747 52.037 0.335 0.000 0.811 70 A CB 1.385 20.474 19.000 0.149 0.000 1.313 70 A HN 1.035 nan 8.150 nan 0.000 0.454 71 H N -0.224 118.949 119.070 0.171 0.000 2.312 71 H HA 0.318 4.874 4.556 -0.000 0.000 0.215 71 H C 0.430 175.905 175.328 0.246 0.000 0.870 71 H CA 1.078 57.164 56.048 0.063 0.000 0.982 71 H CB 0.337 29.889 29.762 -0.351 0.000 1.330 71 H HN 0.603 nan 8.280 nan 0.000 0.399 72 S N 0.643 116.372 115.700 0.048 0.000 2.462 72 S HA 0.273 4.743 4.470 -0.000 0.000 0.294 72 S C 0.722 175.295 174.600 -0.044 0.000 1.144 72 S CA -0.632 57.558 58.200 -0.017 0.000 1.088 72 S CB 0.562 63.764 63.200 0.002 0.000 1.009 72 S HN 0.300 nan 8.310 nan 0.000 0.484 73 L N 4.858 125.999 121.223 -0.135 0.000 2.093 73 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 73 L C 2.686 179.469 176.870 -0.146 0.000 1.085 73 L CA 2.154 56.849 54.840 -0.242 0.000 0.755 73 L CB -1.286 40.575 42.059 -0.330 0.000 0.904 73 L HN 0.881 nan 8.230 nan 0.000 0.435 74 S N -1.922 113.723 115.700 -0.091 0.000 2.404 74 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 74 S C 0.981 175.555 174.600 -0.042 0.000 1.040 74 S CA -0.156 58.005 58.200 -0.066 0.000 0.957 74 S CB -0.165 63.011 63.200 -0.041 0.000 0.826 74 S HN 0.256 nan 8.310 nan 0.000 0.491 75 K N 2.149 122.536 120.400 -0.022 0.000 2.258 75 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 75 K C -0.542 176.058 176.600 0.001 0.000 1.007 75 K CA -0.145 56.139 56.287 -0.003 0.000 0.941 75 K CB 0.208 32.718 32.500 0.016 0.000 0.966 75 K HN 0.367 nan 8.250 nan 0.000 0.480 76 N N 1.701 120.403 118.700 0.004 0.000 2.530 76 N HA 0.058 4.798 4.740 -0.000 0.000 0.273 76 N C -0.922 174.603 175.510 0.026 0.000 1.173 76 N CA -0.060 52.994 53.050 0.006 0.000 0.967 76 N CB 0.718 39.206 38.487 0.001 0.000 1.109 76 N HN 0.414 nan 8.380 nan 0.000 0.453 77 E N 0.350 120.570 120.200 0.032 0.000 2.308 77 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 77 E C -0.089 176.522 176.600 0.019 0.000 0.890 77 E CA -0.723 55.707 56.400 0.051 0.000 0.754 77 E CB 1.754 31.526 29.700 0.121 0.000 1.207 77 E HN 0.581 nan 8.360 nan 0.000 0.426 78 A N 1.840 124.662 122.820 0.003 0.000 1.892 78 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 78 A C 1.954 179.528 177.584 -0.018 0.000 1.188 78 A CA 2.354 54.386 52.037 -0.008 0.000 0.631 78 A CB -0.669 18.327 19.000 -0.006 0.000 0.822 78 A HN 0.586 nan 8.150 nan 0.000 0.447 79 S N -0.771 114.892 115.700 -0.062 0.000 2.660 79 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 79 S C 0.533 175.122 174.600 -0.018 0.000 0.963 79 S CA -0.011 58.155 58.200 -0.056 0.000 0.932 79 S CB -0.305 62.782 63.200 -0.188 0.000 0.775 79 S HN 0.467 nan 8.310 nan 0.000 0.531 80 K N 1.630 122.032 120.400 0.003 0.000 2.249 80 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 80 K C -0.295 176.307 176.600 0.003 0.000 1.033 80 K CA 0.082 56.380 56.287 0.018 0.000 0.946 80 K CB 0.602 33.112 32.500 0.017 0.000 1.005 80 K HN 0.409 nan 8.250 nan 0.000 0.469 81 Q N 1.561 121.363 119.800 0.003 0.000 2.290 81 Q HA 0.205 4.545 4.340 -0.000 0.000 0.269 81 Q C -1.236 174.752 176.000 -0.021 0.000 1.016 81 Q CA -0.500 55.297 55.803 -0.009 0.000 0.754 81 Q CB 2.361 31.097 28.738 -0.003 0.000 1.247 81 Q HN 0.412 nan 8.270 nan 0.000 0.451 82 T N 3.686 118.220 114.554 -0.033 0.000 2.781 82 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 82 T C -0.612 174.054 174.700 -0.056 0.000 1.001 82 T CA -0.413 61.658 62.100 -0.048 0.000 0.950 82 T CB 0.096 68.932 68.868 -0.053 0.000 0.955 82 T HN 0.178 nan 8.240 nan 0.000 0.471 83 L N 2.875 124.059 121.223 -0.065 0.000 2.334 83 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 83 L C 0.532 177.340 176.870 -0.104 0.000 1.036 83 L CA -0.617 54.174 54.840 -0.081 0.000 0.807 83 L CB 1.300 43.309 42.059 -0.083 0.000 1.231 83 L HN 0.543 nan 8.230 nan 0.000 0.438 84 E N 1.575 121.707 120.200 -0.113 0.000 2.331 84 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 84 E C -0.828 175.663 176.600 -0.181 0.000 1.036 84 E CA -0.427 55.894 56.400 -0.131 0.000 0.864 84 E CB 0.841 30.476 29.700 -0.109 0.000 1.035 84 E HN 0.414 nan 8.360 nan 0.000 0.408 85 I N 4.979 125.412 120.570 -0.228 0.000 2.352 85 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 85 I C 1.443 177.363 176.117 -0.328 0.000 1.036 85 I CA 0.046 61.140 61.300 -0.343 0.000 1.336 85 I CB 1.074 38.771 38.000 -0.506 0.000 1.407 85 I HN 0.645 nan 8.210 nan 0.000 0.497 86 K N 7.187 127.392 120.400 -0.325 0.000 2.116 86 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 86 K C 0.068 176.517 176.600 -0.251 0.000 1.052 86 K CA 1.090 57.226 56.287 -0.253 0.000 0.952 86 K CB 0.412 32.764 32.500 -0.247 0.000 0.729 86 K HN 0.732 nan 8.250 nan 0.000 0.446 87 K N -1.280 118.905 120.400 -0.357 0.000 2.639 87 K HA 0.180 4.500 4.320 -0.000 0.000 0.279 87 K C -1.519 174.880 176.600 -0.335 0.000 0.976 87 K CA -0.804 55.321 56.287 -0.270 0.000 0.861 87 K CB 0.395 32.842 32.500 -0.089 0.000 1.436 87 K HN -0.205 nan 8.250 nan 0.000 0.400 88 F N 1.864 121.851 119.950 0.062 0.000 2.421 88 F HA 0.524 5.051 4.527 -0.000 0.000 0.337 88 F C 0.166 176.066 175.800 0.168 0.000 1.105 88 F CA -0.815 57.255 58.000 0.117 0.000 1.049 88 F CB 1.499 40.570 39.000 0.119 0.000 1.139 88 F HN 0.270 nan 8.300 nan 0.000 0.479 89 I N 5.322 126.149 120.570 0.428 0.000 2.698 89 I HA 0.223 4.393 4.170 -0.000 0.000 0.276 89 I C -2.544 173.920 176.117 0.578 0.000 1.166 89 I CA -1.884 59.675 61.300 0.432 0.000 1.101 89 I CB 1.011 39.259 38.000 0.412 0.000 1.305 89 I HN 0.254 nan 8.210 nan 0.000 0.526 90 P HA 0.102 nan 4.420 nan 0.000 0.277 90 P C -0.335 177.101 177.300 0.227 0.000 1.240 90 P CA -0.364 62.952 63.100 0.359 0.000 0.798 90 P CB 1.004 32.826 31.700 0.203 0.000 0.979 91 F N 1.863 121.632 119.950 -0.301 0.000 2.607 91 F HA -0.024 4.503 4.527 0.000 0.000 0.374 91 F C 0.739 176.385 175.800 -0.256 0.000 1.104 91 F CA 0.865 58.434 58.000 -0.718 0.000 1.296 91 F CB 0.119 38.615 39.000 -0.840 0.000 1.085 91 F HN 0.244 nan 8.300 nan 0.000 0.584 92 S N 6.123 121.393 115.700 -0.717 0.000 2.563 92 S HA 0.339 4.809 4.470 -0.000 0.000 0.284 92 S C -0.167 174.316 174.600 -0.195 0.000 1.331 92 S CA -0.244 57.731 58.200 -0.375 0.000 1.047 92 S CB 0.445 63.400 63.200 -0.408 0.000 0.859 92 S HN 0.581 nan 8.310 nan 0.000 0.514 93 R N 0.377 120.842 120.500 -0.059 0.000 2.584 93 R HA 0.333 4.673 4.340 -0.000 0.000 0.276 93 R C 0.381 176.685 176.300 0.007 0.000 1.046 93 R CA -0.490 55.621 56.100 0.019 0.000 0.906 93 R CB 1.534 31.869 30.300 0.059 0.000 1.215 93 R HN 0.494 nan 8.270 nan 0.000 0.449 94 V N -2.105 117.820 119.914 0.019 0.000 3.263 94 V HA 0.154 4.274 4.120 -0.000 0.000 0.248 94 V C 0.654 176.757 176.094 0.016 0.000 1.145 94 V CA 0.938 63.245 62.300 0.011 0.000 1.107 94 V CB 0.722 32.551 31.823 0.010 0.000 0.797 94 V HN 0.822 nan 8.190 nan 0.000 0.467 95 T N -2.040 112.530 114.554 0.026 0.000 3.141 95 T HA 0.491 4.840 4.350 -0.000 0.000 0.377 95 T C 0.306 175.024 174.700 0.030 0.000 1.258 95 T CA 0.375 62.489 62.100 0.024 0.000 1.263 95 T CB 1.042 69.923 68.868 0.022 0.000 1.066 95 T HN 0.207 nan 8.240 nan 0.000 0.546 96 S N 2.433 118.148 115.700 0.025 0.000 2.227 96 S HA 0.154 4.623 4.470 -0.000 0.000 0.173 96 S C 0.412 175.025 174.600 0.022 0.000 1.372 96 S CA 1.094 59.309 58.200 0.026 0.000 2.325 96 S CB -0.628 62.582 63.200 0.017 0.000 0.475 96 S HN 1.065 nan 8.310 nan 0.000 0.351 97 D N 0.397 120.805 120.400 0.013 0.000 10.912 97 D HA -0.095 4.545 4.640 -0.000 0.000 0.354 97 D C -2.913 173.392 176.300 0.007 0.000 3.124 97 D CA 0.240 54.245 54.000 0.008 0.000 2.650 97 D CB -0.265 40.541 40.800 0.010 0.000 1.178 97 D HN 0.180 nan 8.370 nan 0.000 0.937 98 P HA 0.117 nan 4.420 nan 0.000 0.263 98 P C -0.846 176.449 177.300 -0.008 0.000 1.175 98 P CA 0.778 63.866 63.100 -0.020 0.000 0.761 98 P CB 0.400 32.072 31.700 -0.046 0.000 0.794 99 Q N 0.083 119.881 119.800 -0.004 0.000 2.416 99 Q HA -0.033 4.307 4.340 -0.000 0.000 0.353 99 Q C -0.466 175.547 176.000 0.021 0.000 1.408 99 Q CA 1.223 57.038 55.803 0.019 0.000 0.939 99 Q CB -2.106 26.645 28.738 0.022 0.000 1.112 99 Q HN 0.392 nan 8.270 nan 0.000 0.321 100 S N 2.190 117.901 115.700 0.019 0.000 2.354 100 S HA 0.360 4.830 4.470 -0.000 0.000 0.306 100 S C -0.827 173.788 174.600 0.024 0.000 0.900 100 S CA -0.294 57.925 58.200 0.032 0.000 0.921 100 S CB 0.144 63.370 63.200 0.045 0.000 1.209 100 S HN 0.568 nan 8.310 nan 0.000 0.433 101 N N 2.321 121.020 118.700 -0.003 0.000 2.738 101 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 101 N C -0.782 174.650 175.510 -0.130 0.000 1.047 101 N CA 1.177 54.177 53.050 -0.083 0.000 0.707 101 N CB -0.802 37.730 38.487 0.074 0.000 0.937 101 N HN 0.767 nan 8.380 nan 0.000 0.545 102 D N 1.190 121.517 120.400 -0.121 0.000 2.600 102 D HA 0.355 4.994 4.640 -0.000 0.000 0.226 102 D C 0.082 176.325 176.300 -0.095 0.000 1.119 102 D CA 0.066 54.031 54.000 -0.058 0.000 1.051 102 D CB -0.331 40.461 40.800 -0.014 0.000 1.106 102 D HN 0.528 nan 8.370 nan 0.000 0.491 103 I N 1.425 121.921 120.570 -0.123 0.000 2.722 103 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 103 I C -1.747 174.482 176.117 0.186 0.000 1.161 103 I CA -0.893 60.380 61.300 -0.045 0.000 1.032 103 I CB 1.831 39.624 38.000 -0.345 0.000 1.244 103 I HN 0.090 nan 8.210 nan 0.000 0.421 104 M N 7.406 127.263 119.600 0.428 0.000 2.470 104 M HA 0.514 4.994 4.480 -0.000 0.000 0.285 104 M C -2.249 174.398 176.300 0.578 0.000 1.213 104 M CA -0.613 55.045 55.300 0.596 0.000 0.901 104 M CB 2.260 35.100 32.600 0.399 0.000 1.718 104 M HN 0.519 nan 8.290 nan 0.000 0.469 105 L N 3.924 125.481 121.223 0.556 0.000 2.309 105 L HA 0.686 5.026 4.340 -0.000 0.000 0.282 105 L C -1.090 176.006 176.870 0.377 0.000 1.036 105 L CA -0.945 54.110 54.840 0.359 0.000 0.806 105 L CB 1.993 44.129 42.059 0.129 0.000 1.220 105 L HN 0.466 nan 8.230 nan 0.000 0.429 106 V N 2.992 123.075 119.914 0.282 0.000 2.349 106 V HA 0.236 4.356 4.120 -0.000 0.000 0.284 106 V C -0.032 175.942 176.094 -0.199 0.000 1.014 106 V CA -0.855 61.465 62.300 0.034 0.000 0.826 106 V CB 1.399 33.235 31.823 0.021 0.000 1.009 106 V HN 0.553 nan 8.190 nan 0.000 0.431 107 K N 5.503 125.628 120.400 -0.459 0.000 2.339 107 K HA 0.414 4.734 4.320 -0.000 0.000 0.286 107 K C -0.580 175.664 176.600 -0.593 0.000 1.050 107 K CA 0.109 55.841 56.287 -0.925 0.000 0.956 107 K CB 0.309 32.277 32.500 -0.887 0.000 0.990 107 K HN 0.603 nan 8.250 nan 0.000 0.475 108 L N 4.065 124.952 121.223 -0.561 0.000 2.375 108 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 108 L C 1.352 178.038 176.870 -0.307 0.000 1.107 108 L CA -0.631 53.998 54.840 -0.352 0.000 0.806 108 L CB 1.146 43.049 42.059 -0.259 0.000 1.146 108 L HN 0.715 nan 8.230 nan 0.000 0.447 109 Q N 1.098 120.762 119.800 -0.227 0.000 2.124 109 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 109 Q C 0.505 176.419 176.000 -0.144 0.000 0.977 109 Q CA 1.467 57.164 55.803 -0.175 0.000 0.850 109 Q CB 0.179 28.834 28.738 -0.138 0.000 0.901 109 Q HN 0.862 nan 8.270 nan 0.000 0.429 110 T N -4.149 110.326 114.554 -0.133 0.000 2.865 110 T HA 0.813 5.163 4.350 -0.000 0.000 0.294 110 T C -0.821 173.820 174.700 -0.098 0.000 1.119 110 T CA -0.643 61.397 62.100 -0.100 0.000 1.007 110 T CB 1.276 70.101 68.868 -0.072 0.000 1.225 110 T HN 0.110 nan 8.240 nan 0.000 0.515 111 A N 0.795 123.574 122.820 -0.068 0.000 2.401 111 A HA 0.726 5.046 4.320 -0.000 0.000 0.259 111 A C 0.753 178.318 177.584 -0.033 0.000 1.103 111 A CA -0.308 51.701 52.037 -0.048 0.000 0.789 111 A CB -0.543 18.443 19.000 -0.024 0.000 1.035 111 A HN 1.478 nan 8.150 nan 0.000 0.491 112 A N 2.800 125.608 122.820 -0.020 0.000 2.388 112 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 112 A C 0.313 177.898 177.584 0.002 0.000 1.095 112 A CA -0.367 51.665 52.037 -0.008 0.000 0.791 112 A CB 0.101 19.106 19.000 0.008 0.000 1.029 112 A HN 0.779 nan 8.150 nan 0.000 0.489 113 K N 1.827 122.226 120.400 -0.001 0.000 2.297 113 K HA 0.404 4.724 4.320 -0.000 0.000 0.286 113 K C -0.909 175.694 176.600 0.004 0.000 1.053 113 K CA 0.112 56.398 56.287 -0.001 0.000 0.940 113 K CB 0.719 33.215 32.500 -0.007 0.000 1.019 113 K HN 0.574 nan 8.250 nan 0.000 0.475 114 L N 3.928 125.153 121.223 0.004 0.000 2.334 114 L HA 0.385 4.725 4.340 -0.000 0.000 0.277 114 L C 0.489 177.348 176.870 -0.018 0.000 1.075 114 L CA -0.381 54.461 54.840 0.004 0.000 0.804 114 L CB 0.543 42.610 42.059 0.013 0.000 1.174 114 L HN 0.903 nan 8.230 nan 0.000 0.438 115 N N 0.424 119.103 118.700 -0.034 0.000 3.378 115 N HA 0.185 4.925 4.740 -0.000 0.000 0.294 115 N C -0.206 175.227 175.510 -0.129 0.000 1.544 115 N CA -0.857 52.144 53.050 -0.082 0.000 0.872 115 N CB 1.232 39.663 38.487 -0.093 0.000 1.670 115 N HN 0.129 nan 8.380 nan 0.000 0.551 116 K N -0.215 120.033 120.400 -0.254 0.000 2.152 116 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 116 K C 1.100 177.530 176.600 -0.283 0.000 1.048 116 K CA 1.576 57.669 56.287 -0.325 0.000 0.933 116 K CB -0.371 31.832 32.500 -0.494 0.000 0.721 116 K HN 0.415 nan 8.250 nan 0.000 0.447 117 H N -1.640 117.391 119.070 -0.065 0.000 2.551 117 H HA 0.247 4.803 4.556 -0.000 0.000 0.271 117 H C -0.525 174.782 175.328 -0.035 0.000 0.984 117 H CA 0.107 56.107 56.048 -0.080 0.000 1.164 117 H CB 0.477 30.089 29.762 -0.250 0.000 1.437 117 H HN -0.184 nan 8.280 nan 0.000 0.550 118 V N 2.962 122.907 119.914 0.050 0.000 2.501 118 V HA 0.202 4.321 4.120 -0.000 0.000 0.277 118 V C -0.140 175.982 176.094 0.046 0.000 1.004 118 V CA -0.813 61.520 62.300 0.055 0.000 0.862 118 V CB 1.713 33.563 31.823 0.045 0.000 1.035 118 V HN 0.335 nan 8.190 nan 0.000 0.448 119 K N 3.856 124.299 120.400 0.071 0.000 2.409 119 K HA 0.898 5.218 4.320 -0.000 0.000 0.252 119 K C -0.976 175.697 176.600 0.121 0.000 1.036 119 K CA -1.136 55.198 56.287 0.078 0.000 0.871 119 K CB 2.430 34.966 32.500 0.061 0.000 1.374 119 K HN 0.334 nan 8.250 nan 0.000 0.459 120 M N 1.412 121.074 119.600 0.103 0.000 2.367 120 M HA 0.347 4.827 4.480 -0.000 0.000 0.339 120 M C -0.967 175.384 176.300 0.085 0.000 1.177 120 M CA -1.170 54.206 55.300 0.126 0.000 1.068 120 M CB 1.276 33.962 32.600 0.144 0.000 1.602 120 M HN 0.539 nan 8.290 nan 0.000 0.457 121 L N 2.541 123.812 121.223 0.080 0.000 2.325 121 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 121 L C -0.891 176.064 176.870 0.142 0.000 1.004 121 L CA -0.107 54.700 54.840 -0.055 0.000 0.823 121 L CB 0.951 42.763 42.059 -0.411 0.000 1.236 121 L HN 0.565 nan 8.230 nan 0.000 0.415 122 H N 5.047 124.139 119.070 0.037 0.000 2.764 122 H HA 0.330 4.886 4.556 -0.000 0.000 0.341 122 H C 0.255 175.687 175.328 0.175 0.000 1.072 122 H CA -0.479 55.618 56.048 0.082 0.000 1.444 122 H CB 0.987 30.767 29.762 0.031 0.000 1.458 122 H HN 0.699 nan 8.280 nan 0.000 0.572 123 I N 0.447 121.164 120.570 0.246 0.000 2.823 123 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 123 I C 0.699 176.791 176.117 -0.043 0.000 1.091 123 I CA -1.135 60.198 61.300 0.055 0.000 1.365 123 I CB 0.927 38.865 38.000 -0.104 0.000 1.427 123 I HN 0.636 nan 8.210 nan 0.000 0.583 124 R N 2.912 123.309 120.500 -0.172 0.000 2.756 124 R HA 0.129 4.469 4.340 -0.000 0.000 0.264 124 R C 0.376 176.619 176.300 -0.096 0.000 1.026 124 R CA 0.256 56.255 56.100 -0.168 0.000 1.121 124 R CB 0.309 30.433 30.300 -0.293 0.000 0.999 124 R HN 0.904 nan 8.270 nan 0.000 0.449 125 S N 0.763 116.422 115.700 -0.068 0.000 2.665 125 S HA 0.095 4.565 4.470 -0.000 0.000 0.240 125 S C 0.238 174.822 174.600 -0.028 0.000 1.081 125 S CA 0.119 58.293 58.200 -0.043 0.000 0.887 125 S CB 0.095 63.275 63.200 -0.033 0.000 0.805 125 S HN 0.811 nan 8.310 nan 0.000 0.486 129 S N 1.814 117.583 115.700 0.116 0.000 2.632 129 S HA 0.711 5.181 4.470 -0.000 0.000 0.267 129 S C -0.462 174.155 174.600 0.028 0.000 1.276 129 S CA -0.772 57.473 58.200 0.075 0.000 0.998 129 S CB 0.777 63.991 63.200 0.023 0.000 0.953 129 S HN 0.577 nan 8.310 nan 0.000 0.547 130 L N 2.186 123.353 121.223 -0.092 0.000 2.342 130 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 130 L C -0.506 176.274 176.870 -0.150 0.000 0.997 130 L CA -0.225 54.463 54.840 -0.253 0.000 0.838 130 L CB 0.918 42.695 42.059 -0.470 0.000 1.224 130 L HN 0.516 nan 8.230 nan 0.000 0.416 131 R N 1.816 122.244 120.500 -0.120 0.000 2.500 131 R HA 0.580 4.920 4.340 -0.000 0.000 0.275 131 R C 0.192 176.438 176.300 -0.090 0.000 1.051 131 R CA -0.276 55.774 56.100 -0.084 0.000 1.088 131 R CB 0.988 31.253 30.300 -0.058 0.000 1.063 131 R HN 0.785 nan 8.270 nan 0.000 0.511 132 S N 0.435 116.091 115.700 -0.074 0.000 2.576 132 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 132 S C 1.145 175.708 174.600 -0.062 0.000 1.339 132 S CA 0.043 58.200 58.200 -0.073 0.000 1.039 132 S CB 1.339 64.498 63.200 -0.068 0.000 0.902 132 S HN 0.909 nan 8.310 nan 0.000 0.516 133 G N 1.486 110.251 108.800 -0.059 0.000 2.241 133 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 133 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 133 G C 0.246 175.118 174.900 -0.047 0.000 0.998 133 G CA 0.040 45.112 45.100 -0.046 0.000 0.621 133 G HN 1.059 nan 8.290 nan 0.000 0.519 134 T N 1.502 116.019 114.554 -0.062 0.000 2.926 134 T HA 0.396 4.746 4.350 -0.000 0.000 0.307 134 T C 0.489 175.155 174.700 -0.056 0.000 1.059 134 T CA 0.684 62.748 62.100 -0.060 0.000 1.122 134 T CB 1.548 70.364 68.868 -0.087 0.000 0.972 134 T HN 0.536 nan 8.240 nan 0.000 0.545 135 K N 1.192 121.569 120.400 -0.039 0.000 2.205 135 K HA 0.456 4.776 4.320 -0.000 0.000 0.279 135 K C -1.123 175.456 176.600 -0.035 0.000 1.027 135 K CA -0.578 55.691 56.287 -0.031 0.000 0.932 135 K CB 0.272 32.763 32.500 -0.016 0.000 1.032 135 K HN 0.677 nan 8.250 nan 0.000 0.466 136 c N 2.647 121.222 118.600 -0.043 0.000 3.080 136 c HA 0.567 5.136 4.570 -0.000 0.000 0.307 136 c C -1.317 172.756 174.090 -0.029 0.000 1.311 136 c CA -1.095 55.207 56.329 -0.045 0.000 1.533 136 c CB 2.041 44.488 42.510 -0.106 0.000 1.970 136 c HN 0.768 nan 8.230 nan 0.000 0.467 137 K N 1.219 121.614 120.400 -0.009 0.000 2.324 137 K HA 0.712 5.032 4.320 -0.000 0.000 0.253 137 K C -1.514 175.101 176.600 0.025 0.000 0.932 137 K CA -0.421 55.874 56.287 0.013 0.000 0.799 137 K CB 2.166 34.686 32.500 0.032 0.000 1.154 137 K HN 0.454 nan 8.250 nan 0.000 0.425 138 V N 2.249 122.190 119.914 0.046 0.000 2.417 138 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 138 V C -0.196 175.947 176.094 0.081 0.000 1.024 138 V CA -0.643 61.718 62.300 0.101 0.000 0.861 138 V CB 1.712 33.642 31.823 0.178 0.000 0.985 138 V HN 0.733 nan 8.190 nan 0.000 0.436 139 T N 3.548 118.156 114.554 0.089 0.000 2.824 139 T HA 0.852 5.202 4.350 -0.000 0.000 0.280 139 T C 0.321 175.010 174.700 -0.019 0.000 0.995 139 T CA -0.088 62.017 62.100 0.008 0.000 1.009 139 T CB 1.680 70.574 68.868 0.043 0.000 0.955 139 T HN 1.187 nan 8.240 nan 0.000 0.452 140 G N 0.735 109.432 108.800 -0.172 0.000 2.320 140 G HA2 0.350 4.310 3.960 -0.000 0.000 0.296 140 G HA3 0.350 4.310 3.960 -0.000 0.000 0.296 140 G C -1.227 173.484 174.900 -0.316 0.000 1.306 140 G CA -0.773 44.245 45.100 -0.136 0.000 0.836 140 G HN 0.633 nan 8.290 nan 0.000 0.517 141 W N 1.279 122.573 121.300 -0.010 0.000 3.102 141 W HA 0.356 5.016 4.660 0.000 0.000 0.401 141 W C 1.258 177.713 176.519 -0.107 0.000 1.070 141 W CA -0.207 57.029 57.345 -0.181 0.000 1.921 141 W CB 0.711 29.835 29.460 -0.558 0.000 1.118 141 W HN 0.834 nan 8.180 nan 0.000 0.647 142 G N 1.465 110.355 108.800 0.149 0.000 2.368 142 G HA2 0.222 4.182 3.960 -0.000 0.000 0.233 142 G HA3 0.222 4.182 3.960 -0.000 0.000 0.233 142 G C 0.379 175.330 174.900 0.085 0.000 1.267 142 G CA -0.161 45.021 45.100 0.137 0.000 0.873 142 G HN 0.131 nan 8.290 nan 0.000 0.539 143 A N 1.689 124.560 122.820 0.086 0.000 2.425 143 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 143 A C 1.682 179.292 177.584 0.043 0.000 1.077 143 A CA 0.584 52.656 52.037 0.059 0.000 0.781 143 A CB 0.335 19.371 19.000 0.059 0.000 1.020 143 A HN 1.333 nan 8.150 nan 0.000 0.494 144 T N -1.681 112.891 114.554 0.030 0.000 3.065 144 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 144 T C -0.245 174.469 174.700 0.023 0.000 1.099 144 T CA 0.778 62.892 62.100 0.023 0.000 1.063 144 T CB -0.309 68.567 68.868 0.014 0.000 0.948 144 T HN 0.553 nan 8.240 nan 0.000 0.506 145 D N 2.801 123.216 120.400 0.025 0.000 2.308 145 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 145 D C -1.629 174.686 176.300 0.025 0.000 1.059 145 D CA -2.198 51.815 54.000 0.022 0.000 0.830 145 D CB 2.096 42.907 40.800 0.019 0.000 1.161 145 D HN -0.032 nan 8.370 nan 0.000 0.494 146 P HA -0.098 nan 4.420 nan 0.000 0.222 146 P C -0.502 176.811 177.300 0.021 0.000 1.147 146 P CA 0.771 63.886 63.100 0.024 0.000 0.790 146 P CB 0.452 32.163 31.700 0.019 0.000 0.780 147 D N 0.340 120.750 120.400 0.018 0.000 2.524 147 D HA 0.249 4.889 4.640 -0.000 0.000 0.222 147 D C 0.704 177.014 176.300 0.017 0.000 1.142 147 D CA -0.214 53.795 54.000 0.015 0.000 0.973 147 D CB 1.144 41.950 40.800 0.011 0.000 1.025 147 D HN 0.074 nan 8.370 nan 0.000 0.519 148 L N 0.634 121.872 121.223 0.024 0.000 3.406 148 L HA 0.108 4.448 4.340 -0.000 0.000 0.309 148 L C 0.745 177.638 176.870 0.038 0.000 1.159 148 L CA 0.227 55.082 54.840 0.024 0.000 1.122 148 L CB 0.604 42.668 42.059 0.008 0.000 1.633 148 L HN -0.020 nan 8.230 nan 0.000 0.607 152 S N -0.032 115.701 115.700 0.055 0.000 2.531 152 S HA 0.114 4.584 4.470 -0.000 0.000 0.279 152 S C 0.930 175.585 174.600 0.090 0.000 1.305 152 S CA 0.378 58.609 58.200 0.052 0.000 1.058 152 S CB 0.338 63.556 63.200 0.030 0.000 0.899 152 S HN 0.524 nan 8.310 nan 0.000 0.493 153 D N 3.063 123.490 120.400 0.044 0.000 2.178 153 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 153 D C 0.826 177.175 176.300 0.081 0.000 0.980 153 D CA 1.543 55.560 54.000 0.028 0.000 0.842 153 D CB 0.071 40.869 40.800 -0.004 0.000 0.948 153 D HN 0.675 nan 8.370 nan 0.000 0.472 154 T N -1.778 112.790 114.554 0.023 0.000 2.888 154 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 154 T C 0.220 174.714 174.700 -0.343 0.000 1.017 154 T CA -1.044 60.934 62.100 -0.204 0.000 1.022 154 T CB 1.463 70.107 68.868 -0.374 0.000 1.013 154 T HN 0.038 nan 8.240 nan 0.000 0.465 155 L N 2.774 123.583 121.223 -0.690 0.000 2.540 155 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 155 L C 0.511 177.096 176.870 -0.475 0.000 1.212 155 L CA 0.254 54.494 54.840 -1.001 0.000 0.893 155 L CB 0.188 41.790 42.059 -0.762 0.000 1.138 155 L HN 0.767 nan 8.230 nan 0.000 0.491 156 R N 3.329 123.571 120.500 -0.431 0.000 2.888 156 R HA 0.572 4.911 4.340 -0.000 0.000 0.264 156 R C -1.363 174.841 176.300 -0.161 0.000 1.045 156 R CA -0.954 55.022 56.100 -0.206 0.000 0.962 156 R CB 1.910 32.129 30.300 -0.136 0.000 1.210 156 R HN 0.598 nan 8.270 nan 0.000 0.479 157 E N -0.129 120.022 120.200 -0.082 0.000 2.290 157 E HA 0.439 4.789 4.350 -0.000 0.000 0.274 157 E C -1.038 175.556 176.600 -0.011 0.000 0.889 157 E CA -1.071 55.304 56.400 -0.041 0.000 0.760 157 E CB 2.152 31.833 29.700 -0.031 0.000 1.206 157 E HN 0.369 nan 8.360 nan 0.000 0.419 158 V N -0.012 119.910 119.914 0.013 0.000 2.495 158 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 158 V C 0.029 176.139 176.094 0.026 0.000 1.031 158 V CA -0.559 61.755 62.300 0.024 0.000 0.871 158 V CB 1.383 33.233 31.823 0.045 0.000 0.988 158 V HN 0.790 nan 8.190 nan 0.000 0.432 159 T N 4.291 118.856 114.554 0.017 0.000 2.856 159 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 159 T C -0.267 174.441 174.700 0.014 0.000 0.980 159 T CA 0.292 62.398 62.100 0.010 0.000 1.091 159 T CB 0.820 69.692 68.868 0.006 0.000 0.936 159 T HN 1.885 nan 8.240 nan 0.000 0.503 160 V N 2.094 122.007 119.914 -0.001 0.000 3.130 160 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 160 V C -0.384 175.697 176.094 -0.022 0.000 1.158 160 V CA -0.920 61.382 62.300 0.002 0.000 1.029 160 V CB 1.865 33.694 31.823 0.011 0.000 1.057 160 V HN 0.854 nan 8.190 nan 0.000 0.436 161 T N 1.341 115.888 114.554 -0.012 0.000 2.856 161 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 161 T C -0.331 174.346 174.700 -0.039 0.000 1.008 161 T CA -0.405 61.678 62.100 -0.028 0.000 0.997 161 T CB 1.653 70.512 68.868 -0.015 0.000 0.992 161 T HN 0.751 nan 8.240 nan 0.000 0.454 162 V N 4.255 124.129 119.914 -0.067 0.000 2.572 162 V HA 0.170 4.289 4.120 -0.000 0.000 0.291 162 V C -0.083 175.977 176.094 -0.056 0.000 1.039 162 V CA -0.426 61.829 62.300 -0.076 0.000 1.055 162 V CB 0.360 32.116 31.823 -0.112 0.000 0.969 162 V HN 0.558 nan 8.190 nan 0.000 0.482 163 L N 4.494 125.690 121.223 -0.045 0.000 2.375 163 L HA 0.467 4.806 4.340 -0.000 0.000 0.268 163 L C 0.679 177.495 176.870 -0.091 0.000 1.058 163 L CA 0.272 55.070 54.840 -0.070 0.000 0.803 163 L CB 1.698 43.711 42.059 -0.076 0.000 1.212 163 L HN 0.828 nan 8.230 nan 0.000 0.451 164 S N 1.364 116.995 115.700 -0.115 0.000 2.576 164 S HA 0.274 4.743 4.470 -0.000 0.000 0.276 164 S C 1.136 175.661 174.600 -0.126 0.000 1.339 164 S CA -0.384 57.752 58.200 -0.107 0.000 1.039 164 S CB 0.746 63.885 63.200 -0.101 0.000 0.902 164 S HN 0.565 nan 8.310 nan 0.000 0.516 165 R N 1.213 121.647 120.500 -0.109 0.000 2.081 165 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 165 R C 2.358 178.575 176.300 -0.139 0.000 1.131 165 R CA 1.742 57.762 56.100 -0.132 0.000 0.960 165 R CB -0.393 29.829 30.300 -0.131 0.000 0.856 165 R HN 0.860 nan 8.270 nan 0.000 0.436 166 K N 0.823 121.159 120.400 -0.106 0.000 2.044 166 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 166 K C 2.028 178.553 176.600 -0.126 0.000 1.049 166 K CA 1.359 57.594 56.287 -0.088 0.000 0.927 166 K CB -0.174 32.289 32.500 -0.063 0.000 0.713 166 K HN 0.130 nan 8.250 nan 0.000 0.443 167 L N 0.756 121.865 121.223 -0.190 0.000 2.072 167 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 167 L C 2.267 178.847 176.870 -0.484 0.000 1.079 167 L CA 1.643 56.292 54.840 -0.319 0.000 0.752 167 L CB -1.003 40.834 42.059 -0.370 0.000 0.906 167 L HN 0.488 nan 8.230 nan 0.000 0.436 168 c N 1.257 119.633 118.600 -0.374 0.000 2.435 168 c HA -0.055 4.515 4.570 -0.000 0.000 0.279 168 c C 1.679 175.755 174.090 -0.024 0.000 1.321 168 c CA 0.187 56.372 56.329 -0.239 0.000 1.752 168 c CB -1.132 41.340 42.510 -0.063 0.000 1.959 168 c HN 0.529 nan 8.230 nan 0.000 0.500 169 N N 1.257 119.912 118.700 -0.075 0.000 3.259 169 N HA 0.030 4.770 4.740 -0.000 0.000 0.308 169 N C 1.245 176.789 175.510 0.056 0.000 1.334 169 N CA 0.847 53.890 53.050 -0.013 0.000 1.202 169 N CB 0.090 38.512 38.487 -0.109 0.000 1.485 169 N HN 0.742 nan 8.380 nan 0.000 0.549 170 S N -1.542 114.223 115.700 0.108 0.000 2.479 170 S HA -0.335 4.135 4.470 -0.000 0.000 0.354 170 S C 0.932 175.548 174.600 0.026 0.000 1.282 170 S CA 1.474 59.721 58.200 0.079 0.000 1.102 170 S CB -1.214 62.056 63.200 0.115 0.000 0.963 170 S HN 0.577 nan 8.310 nan 0.000 0.717 171 Y N -0.607 119.625 120.300 -0.114 0.000 2.744 171 Y HA 0.585 5.134 4.550 -0.001 0.000 0.150 171 Y C 1.610 177.349 175.900 -0.269 0.000 0.892 171 Y CA -0.608 57.340 58.100 -0.254 0.000 1.598 171 Y CB -0.163 38.159 38.460 -0.230 0.000 1.096 171 Y HN 0.107 nan 8.280 nan 0.000 0.405 172 Y N 0.578 120.999 120.300 0.201 0.000 2.677 172 Y HA 0.123 4.674 4.550 0.001 0.000 0.428 172 Y C 0.001 175.961 175.900 0.100 0.000 1.390 172 Y CA -0.680 57.484 58.100 0.108 0.000 1.815 172 Y CB -0.527 37.984 38.460 0.085 0.000 1.738 172 Y HN 0.342 nan 8.280 nan 0.000 0.662 173 D N 1.004 121.531 120.400 0.212 0.000 5.175 173 D HA -0.151 4.489 4.640 -0.000 0.000 0.188 173 D C -2.729 173.651 176.300 0.133 0.000 1.098 173 D CA -0.261 53.828 54.000 0.149 0.000 0.982 173 D CB -0.350 40.519 40.800 0.115 0.000 1.103 173 D HN 0.074 nan 8.370 nan 0.000 0.615 174 P HA 0.188 nan 4.420 nan 0.000 0.271 174 P C -0.634 176.704 177.300 0.065 0.000 1.216 174 P CA -0.409 62.689 63.100 -0.004 0.000 0.771 174 P CB 0.417 32.025 31.700 -0.153 0.000 0.864 175 F N 4.125 124.072 119.950 -0.004 0.000 2.420 175 F HA 0.273 4.800 4.527 -0.000 0.000 0.352 175 F C 0.064 175.865 175.800 0.002 0.000 1.108 175 F CA -0.709 57.302 58.000 0.019 0.000 1.162 175 F CB 0.402 39.414 39.000 0.020 0.000 1.118 175 F HN 0.130 nan 8.300 nan 0.000 0.510 176 I N 6.768 126.918 120.570 -0.699 0.000 2.329 176 I HA 0.050 4.220 4.170 -0.000 0.000 0.295 176 I C 0.883 176.639 176.117 -0.603 0.000 1.109 176 I CA -0.041 60.963 61.300 -0.494 0.000 1.297 176 I CB -0.485 37.317 38.000 -0.329 0.000 1.433 176 I HN 0.664 nan 8.210 nan 0.000 0.509 177 T N 3.204 117.653 114.554 -0.175 0.000 2.793 177 T HA 0.246 4.596 4.350 -0.000 0.000 0.299 177 T C 1.180 175.875 174.700 -0.008 0.000 1.038 177 T CA -0.443 61.683 62.100 0.043 0.000 0.948 177 T CB 1.275 70.241 68.868 0.162 0.000 1.231 177 T HN 0.499 nan 8.240 nan 0.000 0.538 178 K N 0.075 120.497 120.400 0.037 0.000 2.288 178 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 178 K C 0.999 177.607 176.600 0.012 0.000 1.048 178 K CA 0.993 57.286 56.287 0.012 0.000 0.956 178 K CB -0.029 32.480 32.500 0.015 0.000 0.746 178 K HN 0.554 nan 8.250 nan 0.000 0.461 179 D N 0.144 120.562 120.400 0.029 0.000 2.328 179 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 179 D C 0.378 176.728 176.300 0.083 0.000 1.072 179 D CA 0.587 54.632 54.000 0.075 0.000 0.850 179 D CB 0.328 41.182 40.800 0.091 0.000 0.922 179 D HN 0.183 nan 8.370 nan 0.000 0.516 180 M N -0.157 119.459 119.600 0.027 0.000 2.658 180 M HA 0.504 4.984 4.480 -0.000 0.000 0.295 180 M C -0.954 175.344 176.300 -0.003 0.000 1.248 180 M CA -0.941 54.363 55.300 0.006 0.000 0.843 180 M CB 3.551 36.132 32.600 -0.031 0.000 1.749 180 M HN -0.411 nan 8.290 nan 0.000 0.464 181 V N -0.102 119.829 119.914 0.028 0.000 3.048 181 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 181 V C -1.294 174.869 176.094 0.114 0.000 1.214 181 V CA -0.959 61.362 62.300 0.035 0.000 0.984 181 V CB 2.246 34.078 31.823 0.016 0.000 1.054 181 V HN 1.033 nan 8.190 nan 0.000 0.430 182 c N 2.574 121.224 118.600 0.083 0.000 2.391 182 c HA 1.006 5.576 4.570 -0.000 0.000 0.339 182 c C 0.412 174.581 174.090 0.131 0.000 1.205 182 c CA -0.411 56.010 56.329 0.154 0.000 1.937 182 c CB 0.756 43.345 42.510 0.131 0.000 2.341 182 c HN 1.176 nan 8.230 nan 0.000 0.516 183 A N 1.666 124.621 122.820 0.224 0.000 2.547 183 A HA 0.975 5.295 4.320 -0.000 0.000 0.297 183 A C -0.374 177.324 177.584 0.189 0.000 1.056 183 A CA 0.297 52.411 52.037 0.127 0.000 0.688 183 A CB 1.334 20.304 19.000 -0.050 0.000 1.282 183 A HN 1.571 nan 8.150 nan 0.000 0.400 184 G N 0.679 109.548 108.800 0.114 0.000 2.578 184 G HA2 0.609 4.569 3.960 -0.000 0.000 0.302 184 G HA3 0.609 4.569 3.960 -0.000 0.000 0.302 184 G C -1.445 173.496 174.900 0.069 0.000 1.243 184 G CA 0.225 45.391 45.100 0.110 0.000 0.843 184 G HN 1.044 nan 8.290 nan 0.000 0.486 185 D N -0.672 119.764 120.400 0.060 0.000 2.539 185 D HA 0.569 5.209 4.640 -0.000 0.000 0.276 185 D C 1.670 177.996 176.300 0.044 0.000 1.206 185 D CA 0.262 54.287 54.000 0.041 0.000 1.081 185 D CB 0.835 41.654 40.800 0.032 0.000 1.142 185 D HN 0.740 nan 8.370 nan 0.000 0.595 186 A N -0.679 122.159 122.820 0.031 0.000 2.084 186 A HA -0.208 4.111 4.320 -0.000 0.000 0.221 186 A C 1.970 179.580 177.584 0.043 0.000 1.161 186 A CA 1.978 54.033 52.037 0.031 0.000 0.653 186 A CB -0.694 18.317 19.000 0.019 0.000 0.802 186 A HN 0.596 nan 8.150 nan 0.000 0.457 187 K N -0.849 119.572 120.400 0.036 0.000 2.159 187 K HA 0.104 4.423 4.320 -0.000 0.000 0.210 187 K C 0.690 177.305 176.600 0.024 0.000 1.026 187 K CA 0.530 56.831 56.287 0.024 0.000 0.959 187 K CB 0.076 32.574 32.500 -0.004 0.000 0.890 187 K HN 0.234 nan 8.250 nan 0.000 0.459 188 K N 1.211 121.637 120.400 0.044 0.000 2.307 188 K HA 0.088 4.408 4.320 -0.000 0.000 0.263 188 K C -0.765 175.870 176.600 0.058 0.000 0.973 188 K CA -0.297 56.032 56.287 0.070 0.000 0.846 188 K CB 1.479 34.018 32.500 0.065 0.000 1.100 188 K HN 0.086 nan 8.250 nan 0.000 0.438 189 D N 1.274 121.714 120.400 0.068 0.000 2.333 189 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 189 D C -0.240 176.093 176.300 0.056 0.000 0.984 189 D CA 0.525 54.558 54.000 0.054 0.000 0.873 189 D CB 0.540 41.368 40.800 0.048 0.000 0.935 189 D HN 0.329 nan 8.370 nan 0.000 0.521 190 S N 0.198 115.942 115.700 0.073 0.000 2.537 190 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 190 S C 0.428 175.069 174.600 0.067 0.000 1.272 190 S CA -0.667 57.577 58.200 0.073 0.000 1.050 190 S CB 1.657 64.915 63.200 0.096 0.000 0.961 190 S HN 0.159 nan 8.310 nan 0.000 0.496 191 c N 1.867 120.508 118.600 0.068 0.000 3.002 191 c HA 0.504 5.074 4.570 -0.000 0.000 0.298 191 c C 0.763 174.906 174.090 0.087 0.000 3.043 191 c CA -0.911 55.457 56.329 0.066 0.000 1.888 191 c CB -0.051 42.492 42.510 0.054 0.000 3.007 191 c HN 0.844 nan 8.230 nan 0.000 0.425 192 K N 0.414 120.866 120.400 0.087 0.000 2.504 192 K HA 0.284 4.604 4.320 -0.000 0.000 0.278 192 K C 0.851 177.559 176.600 0.181 0.000 1.025 192 K CA 1.443 57.799 56.287 0.115 0.000 1.093 192 K CB -0.472 32.087 32.500 0.099 0.000 0.873 192 K HN 1.126 nan 8.250 nan 0.000 0.483 193 G N 3.429 112.370 108.800 0.234 0.000 2.141 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 193 G C 0.370 175.543 174.900 0.454 0.000 0.984 193 G CA 0.411 45.761 45.100 0.416 0.000 0.660 193 G HN 0.904 nan 8.290 nan 0.000 0.525 194 D N 0.310 120.867 120.400 0.261 0.000 2.271 194 D HA 0.398 5.038 4.640 -0.000 0.000 0.206 194 D C 1.466 177.883 176.300 0.194 0.000 0.967 194 D CA 0.860 54.993 54.000 0.221 0.000 0.867 194 D CB -0.573 40.311 40.800 0.140 0.000 0.960 194 D HN 1.077 nan 8.370 nan 0.000 0.509 195 A N 0.066 122.976 122.820 0.150 0.000 2.547 195 A HA 0.403 4.723 4.320 -0.000 0.000 0.233 195 A C 1.720 179.411 177.584 0.178 0.000 1.067 195 A CA 1.154 53.263 52.037 0.120 0.000 0.763 195 A CB -0.505 18.550 19.000 0.091 0.000 1.007 195 A HN 0.815 nan 8.150 nan 0.000 0.506 196 G N 0.573 109.477 108.800 0.174 0.000 2.245 196 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.264 196 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.264 196 G C 1.074 176.125 174.900 0.252 0.000 0.985 196 G CA 0.837 46.065 45.100 0.213 0.000 0.625 196 G HN 2.041 nan 8.290 nan 0.000 0.536 197 G N 0.679 109.634 108.800 0.258 0.000 2.616 197 G HA2 0.608 4.568 3.960 -0.000 0.000 0.268 197 G HA3 0.608 4.568 3.960 -0.000 0.000 0.268 197 G C -2.056 173.021 174.900 0.295 0.000 1.213 197 G CA -0.255 45.007 45.100 0.269 0.000 0.926 197 G HN 0.381 nan 8.290 nan 0.000 0.523 198 P HA 0.232 nan 4.420 nan 0.000 0.288 198 P C -0.831 176.622 177.300 0.255 0.000 1.267 198 P CA -0.541 62.725 63.100 0.278 0.000 0.815 198 P CB 1.963 33.586 31.700 -0.129 0.000 0.989 199 L N 5.353 126.753 121.223 0.296 0.000 2.276 199 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 199 L C -0.783 176.180 176.870 0.156 0.000 1.024 199 L CA -0.727 54.167 54.840 0.090 0.000 0.826 199 L CB -0.100 41.890 42.059 -0.116 0.000 1.211 199 L HN 0.347 nan 8.230 nan 0.000 0.422 200 I N 4.895 125.522 120.570 0.095 0.000 2.404 200 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 200 I C -0.684 175.487 176.117 0.090 0.000 0.992 200 I CA -0.538 60.827 61.300 0.109 0.000 1.149 200 I CB 1.907 39.929 38.000 0.037 0.000 1.315 200 I HN 0.551 nan 8.210 nan 0.000 0.446 201 c N 6.093 124.790 118.600 0.163 0.000 2.481 201 c HA 0.568 5.138 4.570 -0.000 0.000 0.324 201 c C -0.238 173.930 174.090 0.131 0.000 1.170 201 c CA -1.140 55.257 56.329 0.113 0.000 1.361 201 c CB 1.041 43.584 42.510 0.054 0.000 1.977 201 c HN 0.857 nan 8.230 nan 0.000 0.459 208 V N 1.444 121.364 119.914 0.010 0.000 2.513 208 V HA 0.484 4.603 4.120 -0.000 0.000 0.299 208 V C -0.366 175.698 176.094 -0.049 0.000 1.035 208 V CA -0.900 61.347 62.300 -0.088 0.000 0.889 208 V CB 1.968 33.635 31.823 -0.261 0.000 0.988 208 V HN 0.306 nan 8.190 nan 0.000 0.440 209 F N 3.850 123.653 119.950 -0.245 0.000 2.464 209 F HA 0.260 4.787 4.527 -0.000 0.000 0.353 209 F C 1.045 176.735 175.800 -0.182 0.000 1.191 209 F CA -0.074 57.815 58.000 -0.185 0.000 1.147 209 F CB 0.222 39.118 39.000 -0.173 0.000 1.294 209 F HN 0.739 nan 8.300 nan 0.000 0.583 210 H N 3.882 122.993 119.070 0.069 0.000 2.486 210 H HA 0.432 4.988 4.556 0.000 0.000 0.287 210 H C 0.353 175.581 175.328 -0.166 0.000 1.010 210 H CA 0.742 56.734 56.048 -0.093 0.000 1.324 210 H CB 0.633 30.370 29.762 -0.042 0.000 1.446 210 H HN 0.576 nan 8.280 nan 0.000 0.537 211 A N 0.035 122.879 122.820 0.041 0.000 2.586 211 A HA 0.472 4.792 4.320 -0.000 0.000 0.290 211 A C -1.688 176.042 177.584 0.245 0.000 1.086 211 A CA -0.711 51.359 52.037 0.055 0.000 0.665 211 A CB 1.057 20.125 19.000 0.113 0.000 1.279 211 A HN -0.000 nan 8.150 nan 0.000 0.423 212 I N 1.196 121.892 120.570 0.211 0.000 2.460 212 I HA 0.366 4.535 4.170 -0.000 0.000 0.298 212 I C 0.073 176.348 176.117 0.264 0.000 0.989 212 I CA -0.644 60.819 61.300 0.273 0.000 1.173 212 I CB 1.486 39.591 38.000 0.176 0.000 1.338 212 I HN 0.363 nan 8.210 nan 0.000 0.456 213 V N 5.354 125.426 119.914 0.263 0.000 2.479 213 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 213 V C 0.748 176.826 176.094 -0.026 0.000 1.031 213 V CA -0.150 62.183 62.300 0.054 0.000 1.038 213 V CB 0.559 32.436 31.823 0.091 0.000 0.981 213 V HN 0.793 nan 8.190 nan 0.000 0.478 214 S N 3.801 119.417 115.700 -0.140 0.000 2.565 214 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 214 S C 0.696 175.288 174.600 -0.014 0.000 1.326 214 S CA -0.145 58.030 58.200 -0.041 0.000 1.045 214 S CB 1.368 64.559 63.200 -0.014 0.000 0.918 214 S HN 1.021 nan 8.310 nan 0.000 0.505 215 G N 0.278 108.994 108.800 -0.139 0.000 2.547 215 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 215 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 215 G C 0.855 175.324 174.900 -0.719 0.000 1.211 215 G CA -0.265 44.510 45.100 -0.542 0.000 0.950 215 G HN 1.496 nan 8.290 nan 0.000 0.504 216 G N -1.107 107.184 108.800 -0.848 0.000 2.160 216 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.244 216 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.244 216 G C 0.120 174.606 174.900 -0.690 0.000 1.022 216 G CA 0.910 45.638 45.100 -0.621 0.000 0.741 216 G HN 1.011 nan 8.290 nan 0.000 0.508 220 c N -0.290 118.338 118.600 0.047 0.000 2.354 220 c HA 0.939 5.509 4.570 -0.000 0.000 0.381 220 c C 1.640 175.746 174.090 0.026 0.000 1.240 220 c CA 0.499 56.853 56.329 0.041 0.000 2.089 220 c CB 0.165 42.701 42.510 0.043 0.000 2.234 220 c HN 1.511 nan 8.230 nan 0.000 0.544 221 G N 0.134 108.946 108.800 0.020 0.000 2.203 221 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.263 221 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.263 221 G C -0.116 174.780 174.900 -0.006 0.000 1.012 221 G CA 0.640 45.744 45.100 0.008 0.000 0.749 221 G HN 1.209 nan 8.290 nan 0.000 0.512 222 V N -1.129 118.777 119.914 -0.015 0.000 3.624 222 V HA 0.727 4.847 4.120 -0.000 0.000 0.297 222 V C 2.182 178.225 176.094 -0.085 0.000 1.319 222 V CA 0.971 63.247 62.300 -0.041 0.000 0.990 222 V CB 0.767 32.571 31.823 -0.032 0.000 1.247 222 V HN 1.379 nan 8.190 nan 0.000 0.476 223 T N -1.004 113.294 114.554 -0.427 0.000 5.069 223 T HA -0.301 4.049 4.350 -0.000 0.000 0.339 223 T C 0.197 174.303 174.700 -0.990 0.000 0.870 223 T CA 2.102 63.613 62.100 -0.982 0.000 2.000 223 T CB -1.143 67.228 68.868 -0.827 0.000 2.207 223 T HN 0.570 nan 8.240 nan 0.000 0.904 224 K N 1.839 121.926 120.400 -0.521 0.000 2.877 224 K HA 0.387 4.706 4.320 -0.000 0.000 0.176 224 K C -2.476 174.075 176.600 -0.081 0.000 1.075 224 K CA -1.977 54.078 56.287 -0.387 0.000 0.939 224 K CB 1.641 34.053 32.500 -0.146 0.000 1.237 224 K HN 0.336 nan 8.250 nan 0.000 0.607 225 P HA 0.031 nan 4.420 nan 0.000 0.272 225 P C 0.308 177.706 177.300 0.164 0.000 1.240 225 P CA -0.213 62.971 63.100 0.140 0.000 0.791 225 P CB 0.778 32.617 31.700 0.231 0.000 0.978 226 G N 1.229 110.099 108.800 0.117 0.000 2.491 226 G HA2 0.319 4.279 3.960 -0.000 0.000 0.238 226 G HA3 0.319 4.279 3.960 -0.000 0.000 0.238 226 G C -0.226 174.565 174.900 -0.181 0.000 1.277 226 G CA -0.482 44.572 45.100 -0.077 0.000 0.851 226 G HN 0.441 nan 8.290 nan 0.000 0.573 227 I N 1.364 121.581 120.570 -0.588 0.000 2.406 227 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 227 I C -0.952 174.822 176.117 -0.571 0.000 0.999 227 I CA -0.635 60.378 61.300 -0.479 0.000 1.124 227 I CB 1.553 39.129 38.000 -0.707 0.000 1.289 227 I HN 0.362 nan 8.210 nan 0.000 0.441 228 Y N 2.897 123.146 120.300 -0.086 0.000 2.509 228 Y HA 0.405 4.955 4.550 -0.001 0.000 0.341 228 Y C 0.434 176.305 175.900 -0.049 0.000 1.038 228 Y CA -1.118 56.960 58.100 -0.037 0.000 1.089 228 Y CB 1.750 40.211 38.460 0.001 0.000 1.241 228 Y HN 0.311 nan 8.280 nan 0.000 0.468 229 T N 4.028 118.630 114.554 0.079 0.000 2.811 229 T HA 0.235 4.585 4.350 -0.000 0.000 0.309 229 T C -0.372 174.324 174.700 -0.008 0.000 1.005 229 T CA -0.421 61.660 62.100 -0.033 0.000 0.955 229 T CB -0.230 68.534 68.868 -0.172 0.000 0.970 229 T HN 0.308 nan 8.240 nan 0.000 0.496 230 L N 4.944 126.193 121.223 0.044 0.000 2.499 230 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 230 L C -0.082 176.845 176.870 0.095 0.000 1.195 230 L CA 0.124 55.001 54.840 0.062 0.000 0.882 230 L CB 0.121 42.218 42.059 0.064 0.000 1.133 230 L HN 0.551 nan 8.230 nan 0.000 0.483 231 L N 6.392 127.630 121.223 0.024 0.000 2.361 231 L HA 0.150 4.489 4.340 -0.000 0.000 0.278 231 L C 1.227 178.147 176.870 0.083 0.000 1.113 231 L CA -0.376 54.488 54.840 0.040 0.000 0.849 231 L CB 0.225 42.177 42.059 -0.178 0.000 1.155 231 L HN 0.620 nan 8.230 nan 0.000 0.452 232 K N 2.641 123.008 120.400 -0.056 0.000 2.365 232 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 232 K C 1.627 178.171 176.600 -0.095 0.000 1.042 232 K CA 0.584 56.841 56.287 -0.050 0.000 0.987 232 K CB 0.103 32.579 32.500 -0.040 0.000 0.779 232 K HN 0.476 nan 8.250 nan 0.000 0.484 233 K N 0.043 120.282 120.400 -0.269 0.000 2.103 233 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 233 K C 1.444 177.809 176.600 -0.392 0.000 1.052 233 K CA 1.290 57.306 56.287 -0.453 0.000 0.945 233 K CB 0.048 32.005 32.500 -0.906 0.000 0.722 233 K HN 0.105 nan 8.250 nan 0.000 0.443 234 Y N 0.380 120.699 120.300 0.031 0.000 2.389 234 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 234 Y C 2.385 178.467 175.900 0.303 0.000 1.117 234 Y CA 0.136 58.381 58.100 0.243 0.000 1.195 234 Y CB -0.007 38.526 38.460 0.122 0.000 1.076 234 Y HN 0.036 nan 8.280 nan 0.000 0.548 235 Q N 0.153 120.089 119.800 0.226 0.000 2.077 235 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 235 Q C 2.020 178.077 176.000 0.096 0.000 0.989 235 Q CA 2.397 58.266 55.803 0.110 0.000 0.853 235 Q CB -0.547 28.213 28.738 0.036 0.000 0.907 235 Q HN 0.418 nan 8.270 nan 0.000 0.418 236 T N 0.118 114.745 114.554 0.121 0.000 2.746 236 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 236 T C 1.048 175.847 174.700 0.166 0.000 1.039 236 T CA 1.271 63.435 62.100 0.107 0.000 1.142 236 T CB -0.408 68.522 68.868 0.103 0.000 0.866 236 T HN 0.507 nan 8.240 nan 0.000 0.444 237 W N 1.993 123.356 121.300 0.105 0.000 2.354 237 W HA -0.038 4.622 4.660 -0.000 0.000 0.315 237 W C 1.720 178.269 176.519 0.049 0.000 1.206 237 W CA 0.590 58.022 57.345 0.146 0.000 1.290 237 W CB -0.758 28.954 29.460 0.420 0.000 1.152 237 W HN 0.181 nan 8.180 nan 0.000 0.489 238 I N 0.910 121.382 120.570 -0.163 0.000 2.264 238 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 238 I C 2.594 178.466 176.117 -0.408 0.000 1.111 238 I CA 1.947 62.958 61.300 -0.483 0.000 1.382 238 I CB -0.699 37.148 38.000 -0.254 0.000 1.060 238 I HN 0.020 nan 8.210 nan 0.000 0.418 239 K N 0.765 121.036 120.400 -0.215 0.000 2.097 239 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 239 K C 2.204 178.686 176.600 -0.196 0.000 1.050 239 K CA 1.537 57.710 56.287 -0.190 0.000 0.938 239 K CB 0.074 32.515 32.500 -0.098 0.000 0.718 239 K HN 0.169 nan 8.250 nan 0.000 0.442 240 S N 1.219 116.826 115.700 -0.156 0.000 2.402 240 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 240 S C 1.363 175.850 174.600 -0.190 0.000 1.021 240 S CA 0.986 59.116 58.200 -0.116 0.000 0.974 240 S CB -0.195 62.985 63.200 -0.033 0.000 0.800 240 S HN 0.394 nan 8.310 nan 0.000 0.484 241 N N 0.981 119.464 118.700 -0.361 0.000 2.422 241 N HA 0.174 4.913 4.740 -0.000 0.000 0.181 241 N C 1.067 176.190 175.510 -0.645 0.000 1.080 241 N CA 0.262 53.028 53.050 -0.473 0.000 0.893 241 N CB -0.035 38.039 38.487 -0.688 0.000 0.973 241 N HN 0.343 nan 8.380 nan 0.000 0.456 242 L N 0.770 121.631 121.223 -0.603 0.000 2.622 242 L HA 0.038 4.378 4.340 -0.000 0.000 0.233 242 L C -0.095 176.633 176.870 -0.237 0.000 1.156 242 L CA 0.371 54.889 54.840 -0.537 0.000 0.866 242 L CB 0.275 42.085 42.059 -0.415 0.000 0.980 242 L HN -0.173 nan 8.230 nan 0.000 0.448 243 V N 0.251 120.054 119.914 -0.185 0.000 2.559 243 V HA 0.266 4.386 4.120 -0.000 0.000 0.289 243 V C -2.040 173.977 176.094 -0.128 0.000 1.036 243 V CA -1.361 60.864 62.300 -0.126 0.000 0.887 243 V CB 1.673 33.472 31.823 -0.039 0.000 1.022 243 V HN -0.040 nan 8.190 nan 0.000 0.442 244 P HA 0.212 nan 4.420 nan 0.000 0.272 244 P C -2.744 174.501 177.300 -0.092 0.000 1.248 244 P CA -1.160 61.581 63.100 -0.599 0.000 0.799 244 P CB -0.175 31.064 31.700 -0.767 0.000 0.997 245 P HA -0.015 nan 4.420 nan 0.000 0.266 245 P C 0.492 177.677 177.300 -0.190 0.000 1.193 245 P CA 0.777 63.816 63.100 -0.102 0.000 0.770 245 P CB 0.154 31.877 31.700 0.039 0.000 0.836 246 H N 0.815 119.916 119.070 0.052 0.000 3.979 246 H HA 0.386 4.942 4.556 -0.000 0.000 0.141 246 H C 0.796 176.140 175.328 0.026 0.000 1.545 246 H CA 0.431 56.499 56.048 0.033 0.000 1.404 246 H CB -0.071 29.706 29.762 0.026 0.000 0.943 246 H HN 0.301 nan 8.280 nan 0.000 0.596 247 T N -0.470 114.199 114.554 0.191 0.000 3.560 247 T HA 0.093 4.443 4.350 -0.000 0.000 0.217 247 T C 0.380 175.120 174.700 0.066 0.000 0.934 247 T CA -0.168 61.988 62.100 0.094 0.000 1.074 247 T CB 0.550 69.458 68.868 0.067 0.000 1.156 247 T HN 0.627 nan 8.240 nan 0.000 0.342 248 N N 0.000 118.729 118.700 0.048 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.067 53.050 0.028 0.000 0.885 248 N CB 0.000 38.498 38.487 0.019 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667