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 8aat_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 173.998 174.600 -1.004 0.000 1.055 3 S CA 0.000 57.613 58.200 -0.978 0.000 1.107 3 S CB 0.000 62.919 63.200 -0.468 0.000 0.593 4 S N -0.226 115.109 115.700 -0.608 0.000 3.641 4 S HA -0.213 4.263 4.470 0.010 0.000 0.346 4 S C 0.426 174.812 174.600 -0.357 0.000 1.074 4 S CA 1.540 59.526 58.200 -0.357 0.000 1.026 4 S CB -2.568 60.489 63.200 -0.238 0.000 0.908 4 S HN 0.678 nan 8.310 nan 0.000 0.479 5 W N -0.083 120.935 121.300 -0.469 0.000 2.436 5 W HA 0.278 4.944 4.660 0.009 0.000 0.284 5 W C 1.809 177.900 176.519 -0.714 0.000 1.225 5 W CA 0.495 57.337 57.345 -0.839 0.000 1.271 5 W CB -0.339 28.149 29.460 -1.620 0.000 1.114 5 W HN 0.678 nan 8.180 nan 0.000 0.559 6 W N 0.102 121.555 121.300 0.254 0.000 3.132 6 W HA 0.164 4.827 4.660 0.006 0.000 0.364 6 W C 2.228 178.810 176.519 0.105 0.000 1.129 6 W CA 0.324 57.768 57.345 0.166 0.000 1.815 6 W CB -0.857 28.686 29.460 0.139 0.000 1.099 6 W HN -0.221 nan 8.180 nan 0.000 0.605 7 S N -0.052 115.760 115.700 0.186 0.000 2.387 7 S HA -0.291 4.185 4.470 0.010 0.000 0.230 7 S C 1.316 175.913 174.600 -0.005 0.000 1.035 7 S CA 1.476 59.711 58.200 0.058 0.000 1.014 7 S CB -0.757 62.429 63.200 -0.023 0.000 0.836 7 S HN 0.441 nan 8.310 nan 0.000 0.466 8 H N 0.193 119.332 119.070 0.115 0.000 2.539 8 H HA 0.361 4.923 4.556 0.009 0.000 0.269 8 H C -0.159 175.239 175.328 0.118 0.000 0.980 8 H CA 0.103 56.211 56.048 0.100 0.000 1.152 8 H CB 0.215 30.026 29.762 0.082 0.000 1.407 8 H HN 0.276 nan 8.280 nan 0.000 0.564 9 V N 3.014 123.070 119.914 0.238 0.000 2.427 9 V HA 0.020 4.146 4.120 0.010 0.000 0.268 9 V C 0.539 176.696 176.094 0.106 0.000 1.046 9 V CA -0.118 62.290 62.300 0.180 0.000 0.970 9 V CB 1.438 33.379 31.823 0.197 0.000 1.001 9 V HN 0.177 nan 8.190 nan 0.000 0.476 10 E N 2.991 123.239 120.200 0.079 0.000 2.227 10 E HA 0.412 4.767 4.350 0.010 0.000 0.268 10 E C -0.177 176.442 176.600 0.030 0.000 0.990 10 E CA -1.240 55.189 56.400 0.048 0.000 0.856 10 E CB 1.679 31.407 29.700 0.047 0.000 1.159 10 E HN 0.600 nan 8.360 nan 0.000 0.401 11 M N 1.352 120.965 119.600 0.021 0.000 2.260 11 M HA 0.145 4.631 4.480 0.010 0.000 0.348 11 M C 0.374 176.679 176.300 0.008 0.000 1.342 11 M CA 0.379 55.686 55.300 0.011 0.000 1.040 11 M CB 0.336 32.942 32.600 0.009 0.000 1.810 11 M HN 0.453 nan 8.290 nan 0.000 0.453 12 G N 5.440 114.240 108.800 0.001 0.000 2.539 12 G HA2 0.521 4.486 3.960 0.010 0.000 0.258 12 G HA3 0.521 4.486 3.960 0.010 0.000 0.258 12 G C -2.559 172.339 174.900 -0.003 0.000 1.202 12 G CA -1.205 43.894 45.100 -0.003 0.000 0.851 12 G HN 0.618 nan 8.290 nan 0.000 0.556 13 P HA 0.195 nan 4.420 nan 0.000 0.265 13 P C -2.039 175.258 177.300 -0.005 0.000 1.193 13 P CA -0.750 62.348 63.100 -0.003 0.000 0.765 13 P CB 0.074 31.770 31.700 -0.007 0.000 0.823 14 P HA 0.124 nan 4.420 nan 0.000 0.271 14 P C -0.616 176.685 177.300 0.001 0.000 1.216 14 P CA 0.043 63.144 63.100 0.003 0.000 0.771 14 P CB 0.525 32.230 31.700 0.008 0.000 0.864 15 D N 3.418 123.819 120.400 0.001 0.000 2.308 15 D HA 0.146 4.792 4.640 0.010 0.000 0.251 15 D C -1.507 174.800 176.300 0.013 0.000 1.127 15 D CA -1.800 52.200 54.000 0.000 0.000 0.876 15 D CB 0.908 41.707 40.800 -0.002 0.000 1.176 15 D HN 0.120 nan 8.370 nan 0.000 0.446 16 P HA -0.011 nan 4.420 nan 0.000 0.213 16 P C 1.479 178.802 177.300 0.039 0.000 1.169 16 P CA 0.528 63.644 63.100 0.027 0.000 0.885 16 P CB 0.168 31.880 31.700 0.021 0.000 0.779 17 I N -0.701 119.890 120.570 0.035 0.000 2.236 17 I HA -0.241 3.935 4.170 0.010 0.000 0.249 17 I C 2.348 178.494 176.117 0.048 0.000 1.102 17 I CA 1.212 62.540 61.300 0.048 0.000 1.365 17 I CB -0.705 37.324 38.000 0.048 0.000 1.051 17 I HN -0.052 nan 8.210 nan 0.000 0.420 18 L N 0.556 121.801 121.223 0.037 0.000 2.017 18 L HA -0.146 4.200 4.340 0.010 0.000 0.208 18 L C 2.481 179.373 176.870 0.037 0.000 1.073 18 L CA 2.397 57.256 54.840 0.033 0.000 0.745 18 L CB -1.909 40.163 42.059 0.022 0.000 0.894 18 L HN 0.344 nan 8.230 nan 0.000 0.432 19 G N -0.504 108.321 108.800 0.042 0.000 2.446 19 G HA2 -0.249 3.717 3.960 0.010 0.000 0.217 19 G HA3 -0.249 3.717 3.960 0.010 0.000 0.217 19 G C 1.751 176.692 174.900 0.069 0.000 1.168 19 G CA 1.637 46.767 45.100 0.050 0.000 0.771 19 G HN 0.436 nan 8.290 nan 0.000 0.551 20 V N -1.042 118.928 119.914 0.095 0.000 2.407 20 V HA -0.141 3.985 4.120 0.010 0.000 0.248 20 V C 2.561 178.695 176.094 0.066 0.000 1.055 20 V CA 2.838 65.226 62.300 0.147 0.000 1.049 20 V CB -1.283 30.650 31.823 0.183 0.000 0.662 20 V HN 0.262 nan 8.190 nan 0.000 0.455 21 T N 0.332 114.920 114.554 0.057 0.000 2.737 21 T HA -0.179 4.177 4.350 0.010 0.000 0.265 21 T C 1.836 176.589 174.700 0.089 0.000 1.038 21 T CA 2.143 64.285 62.100 0.070 0.000 1.144 21 T CB -0.263 68.633 68.868 0.048 0.000 0.866 21 T HN 0.812 nan 8.240 nan 0.000 0.434 22 E N 0.707 120.925 120.200 0.030 0.000 2.107 22 E HA -0.027 4.328 4.350 0.010 0.000 0.191 22 E C 2.309 178.868 176.600 -0.068 0.000 0.982 22 E CA 0.867 57.263 56.400 -0.006 0.000 0.809 22 E CB -0.191 29.509 29.700 0.001 0.000 0.756 22 E HN 0.443 nan 8.360 nan 0.000 0.459 23 A N 0.503 123.272 122.820 -0.085 0.000 1.969 23 A HA -0.126 4.200 4.320 0.010 0.000 0.218 23 A C 1.945 179.247 177.584 -0.470 0.000 1.169 23 A CA 1.051 53.003 52.037 -0.141 0.000 0.635 23 A CB -0.790 18.224 19.000 0.024 0.000 0.810 23 A HN 0.536 nan 8.150 nan 0.000 0.445 24 F N 0.861 120.330 119.950 -0.801 0.000 2.102 24 F HA -0.143 4.389 4.527 0.009 0.000 0.298 24 F C 1.995 177.553 175.800 -0.402 0.000 1.105 24 F CA 2.221 59.629 58.000 -0.986 0.000 1.239 24 F CB -0.344 38.287 39.000 -0.616 0.000 0.991 24 F HN 0.096 nan 8.300 nan 0.000 0.474 25 K N 0.220 120.306 120.400 -0.524 0.000 2.026 25 K HA -0.158 4.168 4.320 0.010 0.000 0.208 25 K C 2.146 178.531 176.600 -0.359 0.000 1.048 25 K CA 1.605 57.625 56.287 -0.444 0.000 0.929 25 K CB -0.374 32.036 32.500 -0.151 0.000 0.713 25 K HN 0.118 nan 8.250 nan 0.000 0.439 26 R N 1.018 121.369 120.500 -0.249 0.000 2.395 26 R HA -0.061 4.285 4.340 0.010 0.000 0.203 26 R C -0.364 175.842 176.300 -0.156 0.000 1.076 26 R CA 0.309 56.314 56.100 -0.157 0.000 1.059 26 R CB -0.101 30.143 30.300 -0.093 0.000 0.860 26 R HN 0.161 nan 8.270 nan 0.000 0.476 27 D N -1.624 118.622 120.400 -0.256 0.000 2.175 27 D HA 0.010 4.656 4.640 0.010 0.000 0.248 27 D C 0.256 176.464 176.300 -0.152 0.000 1.047 27 D CA 0.103 54.008 54.000 -0.157 0.000 0.883 27 D CB 2.142 42.898 40.800 -0.074 0.000 1.180 27 D HN -0.102 nan 8.370 nan 0.000 0.438 28 T N 2.230 116.745 114.554 -0.066 0.000 3.037 28 T HA -0.020 4.335 4.350 0.010 0.000 0.252 28 T C 0.800 175.481 174.700 -0.033 0.000 1.073 28 T CA -0.199 61.868 62.100 -0.055 0.000 1.091 28 T CB -0.133 68.712 68.868 -0.038 0.000 0.935 28 T HN 0.370 nan 8.240 nan 0.000 0.488 29 N N 1.818 120.519 118.700 0.001 0.000 2.359 29 N HA -0.041 4.704 4.740 0.010 0.000 0.261 29 N C 0.978 176.487 175.510 -0.002 0.000 1.267 29 N CA 0.309 53.371 53.050 0.019 0.000 0.864 29 N CB 1.042 39.574 38.487 0.075 0.000 1.063 29 N HN 0.187 nan 8.380 nan 0.000 0.474 30 S N 3.124 118.810 115.700 -0.024 0.000 2.489 30 S HA 0.054 4.530 4.470 0.010 0.000 0.228 30 S C 1.122 175.694 174.600 -0.048 0.000 0.995 30 S CA 0.754 58.934 58.200 -0.034 0.000 0.934 30 S CB 0.148 63.324 63.200 -0.040 0.000 0.771 30 S HN 0.577 nan 8.310 nan 0.000 0.522 31 K N 1.559 121.907 120.400 -0.086 0.000 2.417 31 K HA 0.074 4.400 4.320 0.010 0.000 0.196 31 K C 0.246 176.808 176.600 -0.064 0.000 1.023 31 K CA -0.064 56.082 56.287 -0.234 0.000 1.122 31 K CB 0.221 32.408 32.500 -0.522 0.000 0.850 31 K HN 0.509 nan 8.250 nan 0.000 0.521 32 K N 2.034 122.508 120.400 0.123 0.000 2.414 32 K HA 0.087 4.413 4.320 0.010 0.000 0.272 32 K C 0.111 176.980 176.600 0.448 0.000 0.993 32 K CA 0.125 56.620 56.287 0.348 0.000 0.964 32 K CB 0.363 33.075 32.500 0.353 0.000 0.925 32 K HN -0.036 nan 8.250 nan 0.000 0.487 33 M N 0.754 120.660 119.600 0.511 0.000 2.393 33 M HA 0.345 4.831 4.480 0.010 0.000 0.299 33 M C -1.471 174.905 176.300 0.127 0.000 1.103 33 M CA -0.898 54.571 55.300 0.282 0.000 0.910 33 M CB 2.047 34.760 32.600 0.188 0.000 1.659 33 M HN 0.535 nan 8.290 nan 0.000 0.445 34 N N 3.801 122.270 118.700 -0.385 0.000 2.546 34 N HA 0.427 5.172 4.740 0.010 0.000 0.238 34 N C -0.852 174.522 175.510 -0.226 0.000 0.984 34 N CA -0.525 52.159 53.050 -0.611 0.000 0.935 34 N CB 0.784 38.419 38.487 -1.420 0.000 1.122 34 N HN 0.962 nan 8.380 nan 0.000 0.510 35 L N 1.966 123.157 121.223 -0.053 0.000 2.741 35 L HA 0.361 4.707 4.340 0.010 0.000 0.237 35 L C 1.582 178.485 176.870 0.055 0.000 1.178 35 L CA -0.096 54.746 54.840 0.004 0.000 0.973 35 L CB 0.489 42.566 42.059 0.030 0.000 1.255 35 L HN 0.556 nan 8.230 nan 0.000 0.498 36 G N -0.494 108.323 108.800 0.028 0.000 3.126 36 G HA2 0.025 3.991 3.960 0.010 0.000 0.224 36 G HA3 0.025 3.991 3.960 0.010 0.000 0.224 36 G C 0.510 175.464 174.900 0.090 0.000 1.142 36 G CA -0.025 45.122 45.100 0.078 0.000 0.759 36 G HN 0.067 nan 8.290 nan 0.000 0.550 37 V N 1.762 121.694 119.914 0.030 0.000 2.540 37 V HA 0.427 4.553 4.120 0.010 0.000 0.297 37 V C 1.459 177.634 176.094 0.135 0.000 1.024 37 V CA 0.921 63.236 62.300 0.025 0.000 1.105 37 V CB 1.223 33.006 31.823 -0.067 0.000 0.938 37 V HN 0.137 nan 8.190 nan 0.000 0.482 38 G N 4.966 113.862 108.800 0.159 0.000 3.284 38 G HA2 0.568 4.534 3.960 0.010 0.000 0.236 38 G HA3 0.568 4.534 3.960 0.010 0.000 0.236 38 G C 0.216 175.226 174.900 0.184 0.000 1.158 38 G CA 0.541 45.821 45.100 0.300 0.000 0.774 38 G HN 1.206 nan 8.290 nan 0.000 0.545 39 A N -0.626 122.210 122.820 0.026 0.000 2.515 39 A HA 0.628 4.954 4.320 0.010 0.000 0.296 39 A C -1.242 176.362 177.584 0.033 0.000 1.094 39 A CA -0.889 51.103 52.037 -0.074 0.000 0.718 39 A CB 1.207 19.881 19.000 -0.544 0.000 1.307 39 A HN 0.197 nan 8.150 nan 0.000 0.408 40 Y N 1.664 122.034 120.300 0.116 0.000 2.597 40 Y HA 0.419 4.975 4.550 0.009 0.000 0.336 40 Y C 0.291 176.264 175.900 0.121 0.000 1.216 40 Y CA 0.823 59.053 58.100 0.216 0.000 1.463 40 Y CB 0.482 39.216 38.460 0.456 0.000 1.303 40 Y HN 0.582 nan 8.280 nan 0.000 0.576 41 R N 4.432 124.451 120.500 -0.800 0.000 2.673 41 R HA 0.202 4.548 4.340 0.010 0.000 0.281 41 R C -0.810 174.980 176.300 -0.850 0.000 0.991 41 R CA -0.904 54.870 56.100 -0.544 0.000 0.896 41 R CB 1.313 31.435 30.300 -0.297 0.000 1.201 41 R HN 0.882 nan 8.270 nan 0.000 0.457 42 D N -0.155 120.024 120.400 -0.367 0.000 2.414 42 D HA -0.030 4.616 4.640 0.010 0.000 0.259 42 D C 0.446 176.637 176.300 -0.182 0.000 1.269 42 D CA -0.302 53.563 54.000 -0.225 0.000 1.028 42 D CB 0.525 41.273 40.800 -0.086 0.000 1.093 42 D HN 0.432 nan 8.370 nan 0.000 0.545 43 D N -1.742 118.592 120.400 -0.111 0.000 2.263 43 D HA -0.113 4.533 4.640 0.010 0.000 0.208 43 D C 0.753 177.018 176.300 -0.058 0.000 0.971 43 D CA 1.016 54.970 54.000 -0.077 0.000 0.867 43 D CB -0.159 40.609 40.800 -0.054 0.000 0.929 43 D HN 0.433 nan 8.370 nan 0.000 0.492 44 N N -1.259 117.412 118.700 -0.049 0.000 2.270 44 N HA 0.204 4.950 4.740 0.010 0.000 0.198 44 N C 0.789 176.283 175.510 -0.027 0.000 1.117 44 N CA 0.353 53.388 53.050 -0.026 0.000 0.845 44 N CB 1.085 39.568 38.487 -0.008 0.000 0.980 44 N HN 0.108 nan 8.380 nan 0.000 0.486 45 G N 1.045 109.810 108.800 -0.057 0.000 2.160 45 G HA2 -0.311 3.655 3.960 0.010 0.000 0.251 45 G HA3 -0.311 3.655 3.960 0.010 0.000 0.251 45 G C -0.222 174.653 174.900 -0.041 0.000 1.008 45 G CA 0.166 45.229 45.100 -0.061 0.000 0.724 45 G HN 0.282 nan 8.290 nan 0.000 0.514 46 K N 0.247 120.631 120.400 -0.027 0.000 2.156 46 K HA 0.543 4.868 4.320 0.010 0.000 0.254 46 K C -2.590 174.040 176.600 0.049 0.000 0.950 46 K CA -2.352 53.945 56.287 0.016 0.000 0.849 46 K CB 1.800 34.328 32.500 0.046 0.000 1.100 46 K HN -0.074 nan 8.250 nan 0.000 0.434 47 P HA -0.114 nan 4.420 nan 0.000 0.266 47 P C -1.470 175.979 177.300 0.248 0.000 1.195 47 P CA 0.249 63.416 63.100 0.113 0.000 0.768 47 P CB 0.220 31.960 31.700 0.066 0.000 0.838 48 Y N 3.984 124.396 120.300 0.187 0.000 2.338 48 Y HA 0.414 4.970 4.550 0.010 0.000 0.328 48 Y C -1.129 174.904 175.900 0.222 0.000 0.965 48 Y CA -1.118 57.118 58.100 0.228 0.000 1.208 48 Y CB 0.876 39.559 38.460 0.371 0.000 1.132 48 Y HN 0.027 nan 8.280 nan 0.000 0.469 49 V N 7.686 127.511 119.914 -0.147 0.000 2.383 49 V HA 0.218 4.344 4.120 0.010 0.000 0.275 49 V C 0.014 175.794 176.094 -0.523 0.000 1.036 49 V CA -0.842 61.324 62.300 -0.223 0.000 0.889 49 V CB 0.810 32.596 31.823 -0.061 0.000 0.985 49 V HN 0.604 nan 8.190 nan 0.000 0.459 50 L N 4.791 125.710 121.223 -0.507 0.000 2.483 50 L HA 0.131 4.477 4.340 0.010 0.000 0.276 50 L C 1.774 178.553 176.870 -0.151 0.000 1.213 50 L CA 0.705 55.302 54.840 -0.405 0.000 0.843 50 L CB -0.000 41.974 42.059 -0.141 0.000 1.107 50 L HN 0.553 nan 8.230 nan 0.000 0.487 51 N N 1.055 119.730 118.700 -0.041 0.000 2.120 51 N HA -0.157 4.589 4.740 0.010 0.000 0.188 51 N C 1.773 177.298 175.510 0.024 0.000 1.024 51 N CA 1.704 54.768 53.050 0.024 0.000 0.852 51 N CB -0.256 38.277 38.487 0.076 0.000 1.003 51 N HN 0.922 nan 8.380 nan 0.000 0.424 52 C N -0.557 118.771 119.300 0.046 0.000 2.432 52 C HA 0.100 4.566 4.460 0.010 0.000 0.280 52 C C 2.692 177.681 174.990 -0.002 0.000 1.353 52 C CA -0.154 58.892 59.018 0.047 0.000 1.766 52 C CB -1.238 26.569 27.740 0.111 0.000 1.924 52 C HN 0.075 nan 8.230 nan 0.000 0.509 53 V N 1.417 121.316 119.914 -0.024 0.000 2.379 53 V HA -0.113 4.013 4.120 0.010 0.000 0.245 53 V C 3.085 179.153 176.094 -0.043 0.000 1.044 53 V CA 1.793 64.060 62.300 -0.055 0.000 1.036 53 V CB -0.649 31.131 31.823 -0.072 0.000 0.664 53 V HN 0.446 nan 8.190 nan 0.000 0.453 54 R N 0.442 120.923 120.500 -0.031 0.000 2.096 54 R HA -0.089 4.257 4.340 0.010 0.000 0.235 54 R C 2.209 178.502 176.300 -0.013 0.000 1.127 54 R CA 1.177 57.266 56.100 -0.019 0.000 0.968 54 R CB -0.479 29.816 30.300 -0.007 0.000 0.861 54 R HN 0.530 nan 8.270 nan 0.000 0.440 55 K N 0.120 120.515 120.400 -0.008 0.000 2.062 55 K HA 0.031 4.357 4.320 0.010 0.000 0.205 55 K C 2.127 178.719 176.600 -0.014 0.000 1.051 55 K CA 1.164 57.449 56.287 -0.004 0.000 0.941 55 K CB -0.100 32.404 32.500 0.008 0.000 0.719 55 K HN 0.078 nan 8.250 nan 0.000 0.440 56 A N 2.056 124.861 122.820 -0.026 0.000 1.902 56 A HA -0.209 4.117 4.320 0.010 0.000 0.217 56 A C 1.906 179.467 177.584 -0.039 0.000 1.181 56 A CA 1.499 53.513 52.037 -0.039 0.000 0.623 56 A CB -0.405 18.557 19.000 -0.063 0.000 0.818 56 A HN 0.305 nan 8.150 nan 0.000 0.443 57 E N -0.198 119.978 120.200 -0.039 0.000 2.110 57 E HA -0.135 4.221 4.350 0.010 0.000 0.193 57 E C 2.207 178.792 176.600 -0.025 0.000 0.988 57 E CA 0.951 57.330 56.400 -0.035 0.000 0.804 57 E CB -0.285 29.395 29.700 -0.032 0.000 0.745 57 E HN 0.637 nan 8.360 nan 0.000 0.458 58 A N 0.852 123.661 122.820 -0.019 0.000 1.968 58 A HA -0.107 4.219 4.320 0.010 0.000 0.217 58 A C 2.106 179.682 177.584 -0.013 0.000 1.169 58 A CA 0.977 53.007 52.037 -0.013 0.000 0.638 58 A CB -0.292 18.704 19.000 -0.007 0.000 0.812 58 A HN 0.115 nan 8.150 nan 0.000 0.446 59 M N -0.720 118.870 119.600 -0.016 0.000 2.156 59 M HA 0.003 4.489 4.480 0.010 0.000 0.264 59 M C 2.017 178.305 176.300 -0.019 0.000 1.067 59 M CA 1.322 56.612 55.300 -0.016 0.000 1.131 59 M CB -0.386 32.205 32.600 -0.016 0.000 1.368 59 M HN 0.354 nan 8.290 nan 0.000 0.416 60 I N 0.184 120.738 120.570 -0.026 0.000 2.202 60 I HA -0.241 3.935 4.170 0.010 0.000 0.242 60 I C 2.753 178.855 176.117 -0.024 0.000 1.091 60 I CA 1.171 62.454 61.300 -0.029 0.000 1.368 60 I CB -0.639 37.338 38.000 -0.039 0.000 1.058 60 I HN 0.252 nan 8.210 nan 0.000 0.410 61 A N 1.049 123.856 122.820 -0.022 0.000 1.883 61 A HA -0.246 4.080 4.320 0.010 0.000 0.217 61 A C 2.555 180.130 177.584 -0.015 0.000 1.186 61 A CA 2.165 54.191 52.037 -0.019 0.000 0.624 61 A CB -0.949 18.041 19.000 -0.016 0.000 0.822 61 A HN 0.451 nan 8.150 nan 0.000 0.444 62 A N -0.588 122.224 122.820 -0.013 0.000 1.978 62 A HA -0.179 4.147 4.320 0.010 0.000 0.220 62 A C 2.071 179.648 177.584 -0.011 0.000 1.170 62 A CA 1.888 53.918 52.037 -0.010 0.000 0.636 62 A CB -0.402 18.593 19.000 -0.008 0.000 0.810 62 A HN 0.573 nan 8.150 nan 0.000 0.448 63 K N -0.869 119.524 120.400 -0.013 0.000 2.366 63 K HA 0.001 4.327 4.320 0.010 0.000 0.198 63 K C -0.081 176.511 176.600 -0.014 0.000 1.044 63 K CA 0.258 56.537 56.287 -0.013 0.000 0.973 63 K CB 0.032 32.523 32.500 -0.014 0.000 0.767 63 K HN 0.246 nan 8.250 nan 0.000 0.475 67 D N 0.997 121.381 120.400 -0.028 0.000 2.414 67 D HA 0.312 4.958 4.640 0.010 0.000 0.251 67 D C -0.328 175.947 176.300 -0.042 0.000 1.252 67 D CA -0.249 53.730 54.000 -0.035 0.000 0.999 67 D CB 0.787 41.567 40.800 -0.033 0.000 1.093 67 D HN 0.575 nan 8.370 nan 0.000 0.515 68 K N -0.514 119.852 120.400 -0.057 0.000 2.646 68 K HA 0.135 4.461 4.320 0.010 0.000 0.206 68 K C -0.449 176.090 176.600 -0.101 0.000 1.069 68 K CA -0.534 55.712 56.287 -0.068 0.000 1.067 68 K CB 0.630 33.088 32.500 -0.070 0.000 0.807 68 K HN 0.360 nan 8.250 nan 0.000 0.482 69 E N 0.834 120.982 120.200 -0.086 0.000 2.392 69 E HA 0.028 4.384 4.350 0.010 0.000 0.264 69 E C -0.060 176.523 176.600 -0.029 0.000 1.024 69 E CA -0.034 56.302 56.400 -0.107 0.000 0.903 69 E CB 0.323 29.992 29.700 -0.052 0.000 0.963 69 E HN 0.026 nan 8.360 nan 0.000 0.432 70 Y N 0.957 121.257 120.300 -0.000 0.000 2.903 70 Y HA -0.134 4.420 4.550 0.006 0.000 0.338 70 Y C 1.090 176.993 175.900 0.005 0.000 1.265 70 Y CA 0.522 58.625 58.100 0.005 0.000 1.532 70 Y CB 0.015 38.480 38.460 0.009 0.000 1.293 70 Y HN 0.285 nan 8.280 nan 0.000 0.609 71 L N 5.143 126.485 121.223 0.198 0.000 2.416 71 L HA 0.371 4.716 4.340 0.010 0.000 0.262 71 L C -1.933 174.990 176.870 0.089 0.000 1.093 71 L CA -2.048 52.855 54.840 0.105 0.000 0.801 71 L CB 0.850 42.953 42.059 0.073 0.000 1.191 71 L HN 0.429 nan 8.230 nan 0.000 0.459 72 P HA 0.077 nan 4.420 nan 0.000 0.270 72 P C 0.941 178.258 177.300 0.028 0.000 1.223 72 P CA -0.111 63.010 63.100 0.035 0.000 0.785 72 P CB 0.627 32.348 31.700 0.035 0.000 0.923 73 I N 0.825 121.393 120.570 -0.003 0.000 2.145 73 I HA -0.338 3.838 4.170 0.010 0.000 0.244 73 I C 2.003 178.137 176.117 0.027 0.000 1.075 73 I CA 2.215 63.503 61.300 -0.020 0.000 1.332 73 I CB -0.774 37.194 38.000 -0.052 0.000 1.033 73 I HN 0.375 nan 8.210 nan 0.000 0.410 74 A N 0.284 123.127 122.820 0.039 0.000 2.209 74 A HA 0.318 4.644 4.320 0.010 0.000 0.212 74 A C 1.310 178.962 177.584 0.113 0.000 1.158 74 A CA 0.981 53.060 52.037 0.071 0.000 0.742 74 A CB -0.781 18.247 19.000 0.047 0.000 0.790 74 A HN 0.645 nan 8.150 nan 0.000 0.472 75 G N -1.574 107.288 108.800 0.102 0.000 2.627 75 G HA2 0.044 4.010 3.960 0.010 0.000 0.214 75 G HA3 0.044 4.010 3.960 0.010 0.000 0.214 75 G C -0.440 174.523 174.900 0.105 0.000 1.331 75 G CA -0.314 44.852 45.100 0.110 0.000 0.891 75 G HN 1.121 nan 8.290 nan 0.000 0.539 76 L N 1.484 122.770 121.223 0.105 0.000 2.456 76 L HA 0.614 4.960 4.340 0.010 0.000 0.277 76 L C 2.022 178.991 176.870 0.165 0.000 1.124 76 L CA 1.417 56.321 54.840 0.106 0.000 0.880 76 L CB 0.454 42.544 42.059 0.051 0.000 1.192 76 L HN 1.730 nan 8.230 nan 0.000 0.463 77 A N 3.528 126.413 122.820 0.108 0.000 1.948 77 A HA -0.186 4.140 4.320 0.010 0.000 0.220 77 A C 1.760 179.402 177.584 0.096 0.000 1.177 77 A CA 1.913 54.006 52.037 0.093 0.000 0.636 77 A CB -0.502 18.533 19.000 0.058 0.000 0.815 77 A HN 0.846 nan 8.150 nan 0.000 0.449 78 D N -1.400 119.056 120.400 0.092 0.000 2.178 78 D HA -0.114 4.532 4.640 0.010 0.000 0.201 78 D C 1.580 177.930 176.300 0.082 0.000 0.980 78 D CA 1.192 55.236 54.000 0.074 0.000 0.842 78 D CB -0.341 40.493 40.800 0.056 0.000 0.948 78 D HN 0.532 nan 8.370 nan 0.000 0.472 79 F N 1.797 121.726 119.950 -0.035 0.000 2.128 79 F HA -0.184 4.350 4.527 0.011 0.000 0.295 79 F C 2.548 178.336 175.800 -0.020 0.000 1.100 79 F CA 2.037 59.995 58.000 -0.071 0.000 1.260 79 F CB -0.652 38.289 39.000 -0.098 0.000 1.009 79 F HN -0.048 nan 8.300 nan 0.000 0.476 80 T N -1.080 113.459 114.554 -0.025 0.000 2.746 80 T HA -0.224 4.132 4.350 0.010 0.000 0.267 80 T C 2.257 176.927 174.700 -0.050 0.000 1.039 80 T CA 1.481 63.535 62.100 -0.078 0.000 1.142 80 T CB -0.700 68.231 68.868 0.104 0.000 0.866 80 T HN 0.389 nan 8.240 nan 0.000 0.444 81 R N 1.306 121.831 120.500 0.041 0.000 2.066 81 R HA 0.092 4.438 4.340 0.010 0.000 0.232 81 R C 2.796 179.119 176.300 0.038 0.000 1.131 81 R CA 1.319 57.509 56.100 0.149 0.000 0.955 81 R CB -0.816 29.587 30.300 0.173 0.000 0.851 81 R HN 0.483 nan 8.270 nan 0.000 0.432 82 A N 0.017 122.795 122.820 -0.069 0.000 1.908 82 A HA -0.175 4.151 4.320 0.010 0.000 0.218 82 A C 2.210 179.666 177.584 -0.213 0.000 1.181 82 A CA 1.933 53.889 52.037 -0.135 0.000 0.627 82 A CB -0.794 18.126 19.000 -0.133 0.000 0.818 82 A HN 0.462 nan 8.150 nan 0.000 0.445 83 S N -0.629 114.884 115.700 -0.311 0.000 2.348 83 S HA -0.070 4.406 4.470 0.010 0.000 0.221 83 S C 2.247 176.710 174.600 -0.228 0.000 1.033 83 S CA 1.614 59.642 58.200 -0.287 0.000 1.010 83 S CB -0.484 62.365 63.200 -0.585 0.000 0.891 83 S HN 0.823 nan 8.310 nan 0.000 0.442 84 A N 0.965 123.644 122.820 -0.236 0.000 1.902 84 A HA -0.146 4.180 4.320 0.010 0.000 0.217 84 A C 2.037 179.334 177.584 -0.477 0.000 1.181 84 A CA 1.928 53.764 52.037 -0.334 0.000 0.623 84 A CB -0.850 17.891 19.000 -0.433 0.000 0.818 84 A HN 0.765 nan 8.150 nan 0.000 0.443 85 E N -0.510 119.332 120.200 -0.598 0.000 2.077 85 E HA -0.207 4.149 4.350 0.010 0.000 0.193 85 E C 1.911 178.202 176.600 -0.515 0.000 0.989 85 E CA 1.361 57.181 56.400 -0.968 0.000 0.800 85 E CB -0.232 28.898 29.700 -0.951 0.000 0.746 85 E HN 0.438 nan 8.360 nan 0.000 0.452 86 L N 0.961 122.003 121.223 -0.301 0.000 2.012 86 L HA -0.136 4.210 4.340 0.010 0.000 0.210 86 L C 2.278 179.049 176.870 -0.166 0.000 1.073 86 L CA 2.367 57.116 54.840 -0.151 0.000 0.748 86 L CB -0.793 41.245 42.059 -0.035 0.000 0.891 86 L HN 0.209 nan 8.230 nan 0.000 0.431 87 A N -0.565 122.129 122.820 -0.210 0.000 1.841 87 A HA -0.109 4.217 4.320 0.010 0.000 0.214 87 A C 2.213 179.653 177.584 -0.240 0.000 1.195 87 A CA 1.955 53.864 52.037 -0.213 0.000 0.611 87 A CB -0.902 17.968 19.000 -0.218 0.000 0.835 87 A HN 0.483 nan 8.150 nan 0.000 0.443 88 L N -1.339 119.713 121.223 -0.286 0.000 2.179 88 L HA 0.239 4.585 4.340 0.010 0.000 0.208 88 L C 1.242 177.970 176.870 -0.236 0.000 1.096 88 L CA 0.519 55.203 54.840 -0.259 0.000 0.779 88 L CB -0.979 40.928 42.059 -0.254 0.000 0.922 88 L HN 0.667 nan 8.230 nan 0.000 0.443 89 G N 0.459 109.079 108.800 -0.300 0.000 2.907 89 G HA2 -0.161 3.805 3.960 0.010 0.000 0.686 89 G HA3 -0.161 3.805 3.960 0.010 0.000 0.686 89 G C 0.393 175.121 174.900 -0.286 0.000 1.115 89 G CA -0.189 44.766 45.100 -0.241 0.000 0.760 89 G HN 0.306 nan 8.290 nan 0.000 0.620 90 E N 1.141 121.185 120.200 -0.260 0.000 2.147 90 E HA -0.223 4.133 4.350 0.010 0.000 0.199 90 E C 1.489 178.102 176.600 0.022 0.000 1.005 90 E CA 1.562 57.858 56.400 -0.172 0.000 0.810 90 E CB -0.043 29.602 29.700 -0.090 0.000 0.736 90 E HN 0.534 nan 8.360 nan 0.000 0.460 91 N N 0.746 119.450 118.700 0.006 0.000 2.280 91 N HA 0.006 4.752 4.740 0.010 0.000 0.192 91 N C 0.185 175.725 175.510 0.049 0.000 1.109 91 N CA 0.047 53.124 53.050 0.046 0.000 0.855 91 N CB 0.697 39.199 38.487 0.025 0.000 0.974 91 N HN -0.060 nan 8.380 nan 0.000 0.482 92 S N 1.280 117.005 115.700 0.042 0.000 2.552 92 S HA -0.077 4.399 4.470 0.010 0.000 0.289 92 S C 1.435 176.084 174.600 0.081 0.000 1.304 92 S CA -0.203 58.017 58.200 0.032 0.000 1.063 92 S CB 1.047 64.251 63.200 0.007 0.000 0.848 92 S HN 0.239 nan 8.310 nan 0.000 0.499 93 E N 4.176 124.398 120.200 0.035 0.000 2.152 93 E HA -0.111 4.245 4.350 0.010 0.000 0.192 93 E C 1.936 178.562 176.600 0.045 0.000 0.983 93 E CA 1.294 57.712 56.400 0.030 0.000 0.818 93 E CB -0.436 29.267 29.700 0.004 0.000 0.758 93 E HN 0.769 nan 8.360 nan 0.000 0.467 94 A N 0.521 123.372 122.820 0.052 0.000 1.933 94 A HA -0.137 4.188 4.320 0.010 0.000 0.218 94 A C 2.027 179.711 177.584 0.166 0.000 1.175 94 A CA 1.190 53.275 52.037 0.080 0.000 0.628 94 A CB -0.795 18.229 19.000 0.041 0.000 0.814 94 A HN 0.403 nan 8.150 nan 0.000 0.444 95 F N 0.578 120.514 119.950 -0.024 0.000 2.053 95 F HA -0.045 4.487 4.527 0.009 0.000 0.292 95 F C 2.136 177.989 175.800 0.088 0.000 1.125 95 F CA 2.050 60.025 58.000 -0.042 0.000 1.193 95 F CB -0.408 38.493 39.000 -0.164 0.000 0.996 95 F HN 0.081 nan 8.300 nan 0.000 0.470 96 K N 0.191 120.584 120.400 -0.013 0.000 2.074 96 K HA -0.201 4.125 4.320 0.010 0.000 0.209 96 K C 2.142 178.677 176.600 -0.107 0.000 1.048 96 K CA 2.004 58.239 56.287 -0.087 0.000 0.926 96 K CB -0.487 32.026 32.500 0.022 0.000 0.713 96 K HN 0.436 nan 8.250 nan 0.000 0.444 97 S N -0.795 114.875 115.700 -0.050 0.000 2.489 97 S HA 0.065 4.541 4.470 0.010 0.000 0.228 97 S C 1.415 175.966 174.600 -0.081 0.000 0.995 97 S CA 0.399 58.568 58.200 -0.051 0.000 0.934 97 S CB 0.114 63.301 63.200 -0.023 0.000 0.771 97 S HN 0.437 nan 8.310 nan 0.000 0.522 98 G N 2.890 111.640 108.800 -0.083 0.000 2.176 98 G HA2 -0.316 3.650 3.960 0.010 0.000 0.252 98 G HA3 -0.316 3.650 3.960 0.010 0.000 0.252 98 G C 0.363 175.126 174.900 -0.228 0.000 1.024 98 G CA 0.189 45.168 45.100 -0.201 0.000 0.755 98 G HN 0.831 nan 8.290 nan 0.000 0.507 99 R N -0.728 119.737 120.500 -0.059 0.000 2.978 99 R HA 0.488 4.833 4.340 0.010 0.000 0.298 99 R C 0.204 176.509 176.300 0.008 0.000 1.296 99 R CA -0.109 55.961 56.100 -0.051 0.000 1.181 99 R CB -0.240 30.053 30.300 -0.011 0.000 1.348 99 R HN 0.892 nan 8.270 nan 0.000 0.585 100 Y N -2.991 117.261 120.300 -0.079 0.000 2.581 100 Y HA 0.689 5.245 4.550 0.009 0.000 0.345 100 Y C -1.634 174.206 175.900 -0.099 0.000 1.036 100 Y CA -1.684 56.364 58.100 -0.087 0.000 1.042 100 Y CB 1.595 40.021 38.460 -0.057 0.000 1.289 100 Y HN -0.169 nan 8.280 nan 0.000 0.471 101 V N 2.120 121.988 119.914 -0.077 0.000 2.623 101 V HA 0.704 4.829 4.120 0.010 0.000 0.304 101 V C -1.397 174.691 176.094 -0.009 0.000 1.054 101 V CA -0.123 62.091 62.300 -0.144 0.000 0.882 101 V CB 1.901 33.615 31.823 -0.181 0.000 1.002 101 V HN 1.034 nan 8.190 nan 0.000 0.424 102 T N 6.419 121.014 114.554 0.068 0.000 2.812 102 T HA 0.628 4.984 4.350 0.010 0.000 0.282 102 T C -0.624 174.122 174.700 0.077 0.000 0.990 102 T CA -0.374 61.769 62.100 0.071 0.000 0.960 102 T CB 1.405 70.354 68.868 0.134 0.000 0.948 102 T HN 1.096 nan 8.240 nan 0.000 0.438 103 V N 1.832 121.810 119.914 0.107 0.000 2.604 103 V HA 0.621 4.746 4.120 0.010 0.000 0.305 103 V C -0.162 176.075 176.094 0.239 0.000 1.043 103 V CA -1.187 61.208 62.300 0.158 0.000 0.888 103 V CB 1.749 33.663 31.823 0.151 0.000 0.995 103 V HN 0.894 nan 8.190 nan 0.000 0.429 104 Q N 2.135 122.100 119.800 0.274 0.000 2.337 104 Q HA 0.551 4.896 4.340 0.010 0.000 0.270 104 Q C 0.223 176.389 176.000 0.276 0.000 1.002 104 Q CA 0.608 56.620 55.803 0.348 0.000 0.888 104 Q CB 1.026 29.925 28.738 0.269 0.000 1.222 104 Q HN 1.205 nan 8.270 nan 0.000 0.400 105 G N 2.679 111.629 108.800 0.250 0.000 2.788 105 G HA2 0.467 4.432 3.960 0.010 0.000 0.293 105 G HA3 0.467 4.432 3.960 0.010 0.000 0.293 105 G C -0.700 174.223 174.900 0.038 0.000 1.305 105 G CA -0.753 44.456 45.100 0.180 0.000 1.005 105 G HN 0.646 nan 8.290 nan 0.000 0.496 106 I N 2.035 122.559 120.570 -0.077 0.000 2.227 106 I HA 0.238 4.414 4.170 0.010 0.000 0.297 106 I C 1.107 177.200 176.117 -0.040 0.000 1.173 106 I CA 0.344 61.556 61.300 -0.146 0.000 1.356 106 I CB -1.158 36.681 38.000 -0.268 0.000 1.485 106 I HN 0.613 nan 8.210 nan 0.000 0.604 107 S N 3.836 119.538 115.700 0.003 0.000 3.387 107 S HA -0.192 4.284 4.470 0.010 0.000 0.633 107 S C 1.550 176.185 174.600 0.058 0.000 2.641 107 S CA 0.982 59.202 58.200 0.034 0.000 2.931 107 S CB -1.096 62.103 63.200 -0.000 0.000 0.327 107 S HN 0.771 nan 8.310 nan 0.000 1.716 108 G N -0.333 108.478 108.800 0.017 0.000 2.394 108 G HA2 -0.019 3.947 3.960 0.010 0.000 0.215 108 G HA3 -0.019 3.947 3.960 0.010 0.000 0.215 108 G C 1.366 176.310 174.900 0.075 0.000 1.165 108 G CA 1.658 46.767 45.100 0.014 0.000 0.784 108 G HN 0.788 nan 8.290 nan 0.000 0.535 109 T N 0.969 115.580 114.554 0.096 0.000 2.777 109 T HA -0.016 4.340 4.350 0.010 0.000 0.266 109 T C 2.495 177.237 174.700 0.070 0.000 1.040 109 T CA 1.371 63.562 62.100 0.152 0.000 1.141 109 T CB -0.490 68.485 68.868 0.179 0.000 0.868 109 T HN 0.329 nan 8.240 nan 0.000 0.444 110 G N 0.838 109.662 108.800 0.040 0.000 2.422 110 G HA2 -0.150 3.816 3.960 0.010 0.000 0.218 110 G HA3 -0.150 3.816 3.960 0.010 0.000 0.218 110 G C 1.853 176.786 174.900 0.055 0.000 1.140 110 G CA 0.918 46.029 45.100 0.018 0.000 0.775 110 G HN 0.481 nan 8.290 nan 0.000 0.545 111 S N 0.311 116.067 115.700 0.094 0.000 2.368 111 S HA 0.031 4.507 4.470 0.010 0.000 0.224 111 S C 2.256 176.901 174.600 0.074 0.000 1.029 111 S CA 0.537 58.826 58.200 0.149 0.000 0.988 111 S CB -0.210 63.137 63.200 0.246 0.000 0.838 111 S HN 0.293 nan 8.310 nan 0.000 0.462 112 L N 0.840 122.125 121.223 0.104 0.000 2.083 112 L HA -0.108 4.238 4.340 0.010 0.000 0.209 112 L C 2.710 179.508 176.870 -0.119 0.000 1.083 112 L CA 1.151 56.035 54.840 0.073 0.000 0.752 112 L CB -0.266 41.824 42.059 0.051 0.000 0.899 112 L HN 0.179 nan 8.230 nan 0.000 0.433 113 R N -0.201 120.228 120.500 -0.120 0.000 2.066 113 R HA -0.105 4.241 4.340 0.010 0.000 0.232 113 R C 2.064 178.296 176.300 -0.113 0.000 1.131 113 R CA 1.558 57.574 56.100 -0.139 0.000 0.955 113 R CB -0.867 29.386 30.300 -0.080 0.000 0.851 113 R HN 0.079 nan 8.270 nan 0.000 0.432 114 V N 0.245 120.093 119.914 -0.110 0.000 2.287 114 V HA -0.181 3.945 4.120 0.010 0.000 0.248 114 V C 2.241 178.139 176.094 -0.327 0.000 1.053 114 V CA 2.203 64.422 62.300 -0.135 0.000 1.027 114 V CB -1.128 30.651 31.823 -0.073 0.000 0.646 114 V HN 0.654 nan 8.190 nan 0.000 0.447 115 G N -0.599 107.735 108.800 -0.777 0.000 2.446 115 G HA2 -0.248 3.718 3.960 0.010 0.000 0.217 115 G HA3 -0.248 3.718 3.960 0.010 0.000 0.217 115 G C 1.775 176.638 174.900 -0.062 0.000 1.168 115 G CA 1.137 45.575 45.100 -1.103 0.000 0.771 115 G HN 0.627 nan 8.290 nan 0.000 0.551 116 A N 1.146 123.998 122.820 0.055 0.000 1.902 116 A HA -0.084 4.242 4.320 0.010 0.000 0.217 116 A C 2.285 179.956 177.584 0.145 0.000 1.181 116 A CA 2.003 54.146 52.037 0.176 0.000 0.623 116 A CB -0.469 18.429 19.000 -0.169 0.000 0.818 116 A HN 0.355 nan 8.150 nan 0.000 0.443 117 N N -1.067 117.674 118.700 0.070 0.000 2.188 117 N HA -0.103 4.643 4.740 0.010 0.000 0.184 117 N C 1.326 176.921 175.510 0.141 0.000 1.018 117 N CA 1.327 54.423 53.050 0.077 0.000 0.858 117 N CB -0.568 37.951 38.487 0.054 0.000 0.989 117 N HN 0.533 nan 8.380 nan 0.000 0.426 118 F N 1.401 121.396 119.950 0.074 0.000 2.134 118 F HA -0.017 4.516 4.527 0.009 0.000 0.299 118 F C 1.807 177.779 175.800 0.288 0.000 1.097 118 F CA 1.114 59.246 58.000 0.220 0.000 1.264 118 F CB -0.234 38.887 39.000 0.202 0.000 1.001 118 F HN -0.056 nan 8.300 nan 0.000 0.479 119 L N -0.042 121.290 121.223 0.182 0.000 2.109 119 L HA -0.172 4.174 4.340 0.010 0.000 0.207 119 L C 2.594 179.536 176.870 0.121 0.000 1.086 119 L CA 1.208 56.146 54.840 0.163 0.000 0.760 119 L CB -1.044 41.152 42.059 0.229 0.000 0.910 119 L HN 0.229 nan 8.230 nan 0.000 0.437 120 Q N 1.132 120.983 119.800 0.084 0.000 2.170 120 Q HA -0.232 4.113 4.340 0.010 0.000 0.203 120 Q C 2.240 178.179 176.000 -0.101 0.000 0.976 120 Q CA 1.641 57.462 55.803 0.030 0.000 0.858 120 Q CB 0.026 28.782 28.738 0.030 0.000 0.907 120 Q HN 0.457 nan 8.270 nan 0.000 0.433 121 R N -1.368 119.002 120.500 -0.217 0.000 2.055 121 R HA -0.035 4.311 4.340 0.010 0.000 0.226 121 R C 1.623 177.452 176.300 -0.784 0.000 1.135 121 R CA 1.323 57.099 56.100 -0.539 0.000 0.959 121 R CB 0.003 29.889 30.300 -0.690 0.000 0.854 121 R HN 0.212 nan 8.270 nan 0.000 0.431 122 F N -1.539 118.231 119.950 -0.301 0.000 2.717 122 F HA 0.208 4.740 4.527 0.009 0.000 0.297 122 F C 0.386 176.063 175.800 -0.204 0.000 1.113 122 F CA -0.481 57.334 58.000 -0.310 0.000 1.319 122 F CB 0.237 38.929 39.000 -0.513 0.000 1.097 122 F HN -0.112 nan 8.300 nan 0.000 0.595 123 F N 3.787 123.663 119.950 -0.122 0.000 2.619 123 F HA 0.186 4.718 4.527 0.009 0.000 0.350 123 F C 1.637 177.307 175.800 -0.218 0.000 1.259 123 F CA -1.079 56.888 58.000 -0.055 0.000 1.204 123 F CB -0.252 38.812 39.000 0.106 0.000 1.556 123 F HN -0.005 nan 8.300 nan 0.000 0.650 124 K N 1.282 121.198 120.400 -0.807 0.000 2.288 124 K HA -0.139 4.187 4.320 0.010 0.000 0.201 124 K C 1.325 177.495 176.600 -0.716 0.000 1.048 124 K CA 1.291 57.157 56.287 -0.702 0.000 0.956 124 K CB -0.517 31.570 32.500 -0.688 0.000 0.746 124 K HN 0.415 nan 8.250 nan 0.000 0.461 125 F N 1.410 121.024 119.950 -0.560 0.000 2.269 125 F HA -0.031 4.502 4.527 0.010 0.000 0.301 125 F C 1.394 177.090 175.800 -0.174 0.000 1.082 125 F CA 0.314 58.056 58.000 -0.431 0.000 1.360 125 F CB -0.347 38.333 39.000 -0.533 0.000 1.041 125 F HN 0.136 nan 8.300 nan 0.000 0.512 134 Y N 4.865 125.133 120.300 -0.054 0.000 2.353 134 Y HA 0.723 5.279 4.550 0.010 0.000 0.340 134 Y C -0.060 175.904 175.900 0.106 0.000 0.972 134 Y CA -0.533 57.618 58.100 0.085 0.000 1.157 134 Y CB 1.550 40.137 38.460 0.212 0.000 1.157 134 Y HN 0.483 nan 8.280 nan 0.000 0.495 135 L N 7.015 128.281 121.223 0.073 0.000 2.334 135 L HA 0.601 4.947 4.340 0.010 0.000 0.272 135 L C -2.192 174.450 176.870 -0.380 0.000 1.020 135 L CA -2.731 52.076 54.840 -0.054 0.000 0.812 135 L CB 1.297 43.322 42.059 -0.056 0.000 1.264 135 L HN 0.384 nan 8.230 nan 0.000 0.439 136 P HA 0.109 nan 4.420 nan 0.000 0.274 136 P C -1.318 175.758 177.300 -0.374 0.000 1.246 136 P CA -0.585 61.934 63.100 -0.967 0.000 0.795 136 P CB 0.759 32.018 31.700 -0.735 0.000 1.006 137 K N 2.315 122.575 120.400 -0.232 0.000 2.389 137 K HA 0.393 4.719 4.320 0.010 0.000 0.261 137 K C -2.262 174.374 176.600 0.060 0.000 1.014 137 K CA -2.169 54.094 56.287 -0.040 0.000 0.920 137 K CB 0.995 33.496 32.500 0.002 0.000 1.149 137 K HN 0.345 nan 8.250 nan 0.000 0.444 138 P HA 0.311 nan 4.420 nan 0.000 0.289 138 P C -0.945 176.374 177.300 0.031 0.000 1.300 138 P CA -0.683 62.420 63.100 0.006 0.000 0.828 138 P CB 1.776 33.462 31.700 -0.023 0.000 1.235 139 S N -1.757 113.969 115.700 0.043 0.000 2.661 139 S HA 0.480 4.956 4.470 0.010 0.000 0.285 139 S C -1.574 173.096 174.600 0.117 0.000 1.138 139 S CA -0.621 57.660 58.200 0.135 0.000 0.855 139 S CB 0.240 63.659 63.200 0.364 0.000 1.136 139 S HN 0.455 nan 8.310 nan 0.000 0.484 140 W N 2.888 124.142 121.300 -0.076 0.000 2.257 140 W HA 0.338 5.004 4.660 0.009 0.000 0.337 140 W C 1.282 177.676 176.519 -0.208 0.000 1.321 140 W CA 0.286 57.483 57.345 -0.246 0.000 1.267 140 W CB -0.236 28.951 29.460 -0.456 0.000 1.187 140 W HN 0.831 nan 8.180 nan 0.000 0.565 141 G N 3.922 112.472 108.800 -0.417 0.000 2.513 141 G HA2 -0.456 3.510 3.960 0.010 0.000 0.219 141 G HA3 -0.456 3.510 3.960 0.010 0.000 0.219 141 G C 1.454 175.992 174.900 -0.604 0.000 1.160 141 G CA 1.473 46.314 45.100 -0.433 0.000 0.767 141 G HN 0.615 nan 8.290 nan 0.000 0.571 142 N N 0.281 118.260 118.700 -1.201 0.000 2.205 142 N HA -0.087 4.658 4.740 0.010 0.000 0.186 142 N C 1.841 176.967 175.510 -0.639 0.000 1.015 142 N CA 1.134 53.514 53.050 -1.116 0.000 0.862 142 N CB -0.496 37.055 38.487 -1.560 0.000 0.986 142 N HN 0.673 nan 8.380 nan 0.000 0.429 143 H N -1.432 117.363 119.070 -0.457 0.000 2.394 143 H HA -0.124 4.437 4.556 0.010 0.000 0.297 143 H C 1.619 176.981 175.328 0.057 0.000 1.113 143 H CA 1.708 57.734 56.048 -0.037 0.000 1.277 143 H CB 0.028 29.884 29.762 0.158 0.000 1.370 143 H HN 0.234 nan 8.280 nan 0.000 0.506 144 T N 1.001 115.602 114.554 0.079 0.000 2.614 144 T HA -0.103 4.253 4.350 0.010 0.000 0.263 144 T C -0.671 174.051 174.700 0.036 0.000 1.055 144 T CA 1.595 63.733 62.100 0.064 0.000 1.162 144 T CB -0.979 67.890 68.868 0.002 0.000 0.863 144 T HN 0.391 nan 8.240 nan 0.000 0.414 145 P HA 0.072 nan 4.420 nan 0.000 0.218 145 P C 1.521 178.777 177.300 -0.074 0.000 1.149 145 P CA 0.832 63.895 63.100 -0.061 0.000 0.817 145 P CB -0.272 31.369 31.700 -0.099 0.000 0.785 146 I N -1.492 119.001 120.570 -0.127 0.000 2.099 146 I HA -0.282 3.894 4.170 0.010 0.000 0.239 146 I C 2.297 178.261 176.117 -0.255 0.000 1.066 146 I CA 1.777 62.933 61.300 -0.241 0.000 1.324 146 I CB -0.736 37.032 38.000 -0.386 0.000 1.037 146 I HN -0.160 nan 8.210 nan 0.000 0.401 147 F N 0.341 120.282 119.950 -0.016 0.000 2.146 147 F HA -0.133 4.400 4.527 0.011 0.000 0.298 147 F C 2.726 178.522 175.800 -0.007 0.000 1.096 147 F CA 1.262 59.258 58.000 -0.007 0.000 1.275 147 F CB -0.655 38.334 39.000 -0.018 0.000 1.008 147 F HN -0.087 nan 8.300 nan 0.000 0.480 148 R N 0.570 121.157 120.500 0.144 0.000 2.083 148 R HA -0.183 4.163 4.340 0.010 0.000 0.237 148 R C 1.658 177.981 176.300 0.037 0.000 1.137 148 R CA 2.110 58.253 56.100 0.071 0.000 0.951 148 R CB -0.508 29.816 30.300 0.039 0.000 0.851 148 R HN 0.173 nan 8.270 nan 0.000 0.434 149 D N -0.146 120.259 120.400 0.008 0.000 2.219 149 D HA -0.073 4.573 4.640 0.010 0.000 0.205 149 D C 1.456 177.754 176.300 -0.003 0.000 0.970 149 D CA 1.175 55.169 54.000 -0.010 0.000 0.851 149 D CB -0.048 40.732 40.800 -0.033 0.000 0.943 149 D HN 0.339 nan 8.370 nan 0.000 0.488 150 A N -0.384 122.440 122.820 0.007 0.000 2.119 150 A HA 0.332 4.658 4.320 0.010 0.000 0.217 150 A C 1.808 179.418 177.584 0.043 0.000 1.153 150 A CA 1.372 53.421 52.037 0.020 0.000 0.692 150 A CB -0.154 18.861 19.000 0.025 0.000 0.799 150 A HN 0.277 nan 8.150 nan 0.000 0.458 151 G N -2.512 106.318 108.800 0.049 0.000 2.148 151 G HA2 -0.111 3.855 3.960 0.010 0.000 0.203 151 G HA3 -0.111 3.855 3.960 0.010 0.000 0.203 151 G C -0.155 174.783 174.900 0.063 0.000 0.993 151 G CA 0.160 45.285 45.100 0.042 0.000 0.661 151 G HN 0.278 nan 8.290 nan 0.000 0.518 155 L N 2.140 123.313 121.223 -0.085 0.000 2.325 155 L HA 0.540 4.886 4.340 0.010 0.000 0.279 155 L C 0.369 177.102 176.870 -0.229 0.000 1.054 155 L CA 0.078 54.832 54.840 -0.144 0.000 0.804 155 L CB 1.164 43.182 42.059 -0.068 0.000 1.200 155 L HN 0.604 nan 8.230 nan 0.000 0.436 156 Q N 1.493 121.066 119.800 -0.378 0.000 2.605 156 Q HA 0.873 5.218 4.340 0.010 0.000 0.296 156 Q C -1.231 174.591 176.000 -0.297 0.000 1.056 156 Q CA -0.861 54.632 55.803 -0.517 0.000 0.778 156 Q CB 2.708 30.674 28.738 -1.286 0.000 1.497 156 Q HN 0.668 nan 8.270 nan 0.000 0.443 157 A N 0.365 123.137 122.820 -0.080 0.000 2.566 157 A HA 0.841 5.167 4.320 0.010 0.000 0.292 157 A C -1.985 175.796 177.584 0.329 0.000 1.112 157 A CA -0.644 51.440 52.037 0.078 0.000 0.707 157 A CB 1.494 20.493 19.000 -0.002 0.000 1.302 157 A HN 0.675 nan 8.150 nan 0.000 0.409 158 Y N -0.977 119.448 120.300 0.208 0.000 2.492 158 Y HA 0.775 5.331 4.550 0.010 0.000 0.346 158 Y C -0.112 175.877 175.900 0.148 0.000 0.997 158 Y CA -1.143 57.062 58.100 0.175 0.000 1.025 158 Y CB 1.086 39.637 38.460 0.151 0.000 1.263 158 Y HN 0.717 nan 8.280 nan 0.000 0.454 159 R N 2.013 122.650 120.500 0.229 0.000 2.640 159 R HA 0.055 4.401 4.340 0.010 0.000 0.270 159 R C -0.870 175.563 176.300 0.221 0.000 1.024 159 R CA 0.752 56.938 56.100 0.145 0.000 1.085 159 R CB 0.269 30.625 30.300 0.092 0.000 0.963 159 R HN 0.957 nan 8.270 nan 0.000 0.426 160 Y N 1.995 122.289 120.300 -0.010 0.000 3.324 160 Y HA 0.089 4.645 4.550 0.010 0.000 0.187 160 Y C -0.727 175.158 175.900 -0.026 0.000 0.920 160 Y CA -0.246 57.835 58.100 -0.031 0.000 1.710 160 Y CB 0.200 38.558 38.460 -0.170 0.000 1.461 160 Y HN 0.555 nan 8.280 nan 0.000 0.360 161 Y N 2.823 123.108 120.300 -0.025 0.000 2.304 161 Y HA 0.392 4.948 4.550 0.010 0.000 0.328 161 Y C -0.821 175.043 175.900 -0.060 0.000 1.123 161 Y CA -0.682 57.360 58.100 -0.097 0.000 1.218 161 Y CB 0.764 39.186 38.460 -0.063 0.000 1.207 161 Y HN 0.141 nan 8.280 nan 0.000 0.495 162 D N 8.154 128.183 120.400 -0.619 0.000 2.427 162 D HA 0.301 4.947 4.640 0.010 0.000 0.226 162 D C -2.164 173.660 176.300 -0.792 0.000 1.076 162 D CA -2.619 51.078 54.000 -0.504 0.000 0.849 162 D CB 1.806 42.408 40.800 -0.328 0.000 1.052 162 D HN 0.341 nan 8.370 nan 0.000 0.515 163 P HA -0.027 nan 4.420 nan 0.000 0.223 163 P C 0.850 178.029 177.300 -0.203 0.000 1.151 163 P CA 0.836 63.780 63.100 -0.259 0.000 0.787 163 P CB 0.471 32.185 31.700 0.024 0.000 0.788 164 K N -0.764 119.516 120.400 -0.199 0.000 2.155 164 K HA -0.030 4.296 4.320 0.010 0.000 0.203 164 K C 1.763 178.249 176.600 -0.189 0.000 1.052 164 K CA 1.854 58.048 56.287 -0.155 0.000 0.948 164 K CB -0.458 31.972 32.500 -0.116 0.000 0.728 164 K HN 0.265 nan 8.250 nan 0.000 0.448 165 T N -3.868 110.540 114.554 -0.243 0.000 3.003 165 T HA 0.092 4.447 4.350 0.010 0.000 0.261 165 T C 0.766 175.297 174.700 -0.281 0.000 1.003 165 T CA -0.179 61.784 62.100 -0.228 0.000 0.917 165 T CB -0.386 68.379 68.868 -0.171 0.000 1.084 165 T HN 0.200 nan 8.240 nan 0.000 0.522 166 C N 2.790 121.857 119.300 -0.388 0.000 4.365 166 C HA -0.072 4.394 4.460 0.010 0.000 0.299 166 C C 1.049 175.983 174.990 -0.095 0.000 1.409 166 C CA 0.511 59.364 59.018 -0.274 0.000 2.007 166 C CB -3.137 24.402 27.740 -0.334 0.000 1.264 166 C HN 1.060 nan 8.230 nan 0.000 0.777 167 S N -1.653 113.868 115.700 -0.299 0.000 2.903 167 S HA 0.835 5.311 4.470 0.010 0.000 0.314 167 S C -0.780 173.671 174.600 -0.248 0.000 1.177 167 S CA -0.993 57.123 58.200 -0.141 0.000 0.859 167 S CB 1.054 64.199 63.200 -0.092 0.000 1.265 167 S HN 0.699 nan 8.310 nan 0.000 0.584 168 L N 2.182 123.277 121.223 -0.213 0.000 2.331 168 L HA 0.474 4.820 4.340 0.010 0.000 0.278 168 L C -0.353 176.395 176.870 -0.203 0.000 1.106 168 L CA 0.239 54.898 54.840 -0.301 0.000 0.824 168 L CB 0.470 42.342 42.059 -0.312 0.000 1.142 168 L HN 0.806 nan 8.230 nan 0.000 0.443 169 D N 3.866 124.137 120.400 -0.215 0.000 2.631 169 D HA -0.049 4.597 4.640 0.010 0.000 0.227 169 D C 1.033 177.297 176.300 -0.059 0.000 1.146 169 D CA -0.048 53.884 54.000 -0.114 0.000 1.009 169 D CB -0.243 40.495 40.800 -0.103 0.000 1.057 169 D HN 0.516 nan 8.370 nan 0.000 0.509 170 F N 1.771 121.623 119.950 -0.164 0.000 2.095 170 F HA -0.243 4.290 4.527 0.010 0.000 0.298 170 F C 1.990 177.747 175.800 -0.073 0.000 1.104 170 F CA 1.632 59.554 58.000 -0.129 0.000 1.232 170 F CB -0.417 38.508 39.000 -0.125 0.000 0.987 170 F HN 0.163 nan 8.300 nan 0.000 0.475 171 T N -0.148 114.330 114.554 -0.127 0.000 2.684 171 T HA -0.142 4.214 4.350 0.010 0.000 0.267 171 T C 2.158 176.752 174.700 -0.175 0.000 1.036 171 T CA 1.509 63.501 62.100 -0.180 0.000 1.148 171 T CB -1.268 67.568 68.868 -0.054 0.000 0.863 171 T HN 0.472 nan 8.240 nan 0.000 0.436 172 G N 1.069 109.805 108.800 -0.106 0.000 2.418 172 G HA2 -0.041 3.925 3.960 0.010 0.000 0.217 172 G HA3 -0.041 3.925 3.960 0.010 0.000 0.217 172 G C 1.830 176.701 174.900 -0.047 0.000 1.158 172 G CA 0.954 46.019 45.100 -0.057 0.000 0.771 172 G HN 0.586 nan 8.290 nan 0.000 0.545 173 A N 0.957 123.735 122.820 -0.071 0.000 1.845 173 A HA -0.028 4.298 4.320 0.010 0.000 0.215 173 A C 2.475 179.970 177.584 -0.148 0.000 1.195 173 A CA 2.185 54.214 52.037 -0.012 0.000 0.616 173 A CB -0.432 18.565 19.000 -0.005 0.000 0.832 173 A HN 0.283 nan 8.150 nan 0.000 0.443 174 M N -0.325 119.072 119.600 -0.337 0.000 2.106 174 M HA -0.201 4.285 4.480 0.010 0.000 0.259 174 M C 1.900 178.081 176.300 -0.197 0.000 1.068 174 M CA 1.814 56.906 55.300 -0.345 0.000 1.100 174 M CB -1.527 30.737 32.600 -0.560 0.000 1.351 174 M HN 0.550 nan 8.290 nan 0.000 0.404 175 E N 0.035 120.143 120.200 -0.153 0.000 2.152 175 E HA -0.165 4.191 4.350 0.010 0.000 0.192 175 E C 1.581 178.143 176.600 -0.062 0.000 0.983 175 E CA 0.883 57.228 56.400 -0.091 0.000 0.818 175 E CB -0.024 29.638 29.700 -0.064 0.000 0.758 175 E HN 0.466 nan 8.360 nan 0.000 0.467 176 D N 0.792 121.166 120.400 -0.043 0.000 2.103 176 D HA -0.076 4.570 4.640 0.010 0.000 0.199 176 D C 1.940 178.192 176.300 -0.080 0.000 0.978 176 D CA 0.809 54.809 54.000 -0.000 0.000 0.829 176 D CB -0.089 40.777 40.800 0.110 0.000 0.981 176 D HN 0.137 nan 8.370 nan 0.000 0.464 177 I N 0.399 120.884 120.570 -0.141 0.000 2.394 177 I HA -0.184 3.991 4.170 0.010 0.000 0.251 177 I C 2.148 178.167 176.117 -0.164 0.000 1.136 177 I CA 0.645 61.814 61.300 -0.218 0.000 1.425 177 I CB -0.052 37.796 38.000 -0.254 0.000 1.079 177 I HN -0.134 nan 8.210 nan 0.000 0.425 178 S N 0.225 115.852 115.700 -0.122 0.000 2.447 178 S HA -0.103 4.373 4.470 0.010 0.000 0.233 178 S C 1.735 176.289 174.600 -0.076 0.000 1.006 178 S CA 1.166 59.312 58.200 -0.090 0.000 0.957 178 S CB -0.062 63.092 63.200 -0.077 0.000 0.773 178 S HN 0.333 nan 8.310 nan 0.000 0.507 179 K N 0.399 120.752 120.400 -0.079 0.000 2.372 179 K HA 0.312 4.638 4.320 0.010 0.000 0.200 179 K C -0.306 176.245 176.600 -0.081 0.000 1.022 179 K CA -0.071 56.182 56.287 -0.056 0.000 1.125 179 K CB 0.364 32.848 32.500 -0.027 0.000 0.855 179 K HN 0.293 nan 8.250 nan 0.000 0.524 180 I N 2.919 123.393 120.570 -0.161 0.000 2.441 180 I HA 0.112 4.288 4.170 0.010 0.000 0.287 180 I C -2.192 173.849 176.117 -0.128 0.000 1.049 180 I CA -2.448 58.691 61.300 -0.268 0.000 1.381 180 I CB 0.784 38.468 38.000 -0.526 0.000 1.409 180 I HN -0.186 nan 8.210 nan 0.000 0.523 181 P HA -0.015 nan 4.420 nan 0.000 0.264 181 P C -0.491 176.821 177.300 0.020 0.000 1.183 181 P CA 0.034 63.145 63.100 0.018 0.000 0.763 181 P CB 0.329 32.078 31.700 0.082 0.000 0.807 182 E N 2.867 123.079 120.200 0.021 0.000 2.442 182 E HA -0.109 4.247 4.350 0.010 0.000 0.262 182 E C 0.319 176.959 176.600 0.068 0.000 1.004 182 E CA 0.494 56.908 56.400 0.024 0.000 0.928 182 E CB 0.033 29.738 29.700 0.010 0.000 0.937 182 E HN 0.351 nan 8.360 nan 0.000 0.446 183 K N 0.178 120.629 120.400 0.084 0.000 3.230 183 K HA -0.147 4.178 4.320 0.010 0.000 0.285 183 K C -0.459 176.349 176.600 0.345 0.000 1.196 183 K CA 0.243 56.633 56.287 0.172 0.000 0.838 183 K CB -1.180 31.357 32.500 0.062 0.000 1.262 183 K HN 0.319 nan 8.250 nan 0.000 0.492 184 S N 0.027 115.879 115.700 0.254 0.000 2.693 184 S HA 0.574 5.050 4.470 0.010 0.000 0.276 184 S C 0.416 175.170 174.600 0.257 0.000 1.192 184 S CA -0.710 57.671 58.200 0.302 0.000 0.994 184 S CB 0.971 64.306 63.200 0.225 0.000 1.012 184 S HN 0.227 nan 8.310 nan 0.000 0.550 185 I N 1.703 122.407 120.570 0.223 0.000 2.385 185 I HA 0.472 4.647 4.170 0.010 0.000 0.294 185 I C -0.389 175.804 176.117 0.127 0.000 0.988 185 I CA -0.111 61.233 61.300 0.073 0.000 1.265 185 I CB 1.031 39.009 38.000 -0.037 0.000 1.388 185 I HN 0.424 nan 8.210 nan 0.000 0.480 186 I N 7.085 127.703 120.570 0.080 0.000 2.447 186 I HA 0.385 4.561 4.170 0.010 0.000 0.287 186 I C -1.178 174.967 176.117 0.048 0.000 1.023 186 I CA -0.832 60.521 61.300 0.088 0.000 1.083 186 I CB 1.519 39.519 38.000 -0.000 0.000 1.245 186 I HN 0.507 nan 8.210 nan 0.000 0.434 187 L N 8.353 129.600 121.223 0.040 0.000 2.290 187 L HA 0.537 4.883 4.340 0.010 0.000 0.284 187 L C -1.440 175.455 176.870 0.042 0.000 1.078 187 L CA -0.147 54.655 54.840 -0.063 0.000 0.815 187 L CB 0.817 42.710 42.059 -0.277 0.000 1.162 187 L HN 0.570 nan 8.230 nan 0.000 0.435 188 L N 4.920 126.078 121.223 -0.107 0.000 2.386 188 L HA 0.466 4.812 4.340 0.010 0.000 0.271 188 L C -0.534 176.397 176.870 0.102 0.000 0.993 188 L CA -0.666 54.161 54.840 -0.022 0.000 0.819 188 L CB 1.728 43.503 42.059 -0.474 0.000 1.294 188 L HN 0.543 nan 8.230 nan 0.000 0.414 189 H N 2.127 121.324 119.070 0.212 0.000 2.668 189 H HA 0.175 4.736 4.556 0.010 0.000 0.303 189 H C 0.630 176.259 175.328 0.501 0.000 1.074 189 H CA -0.141 56.093 56.048 0.310 0.000 1.406 189 H CB 1.917 31.853 29.762 0.290 0.000 1.442 189 H HN 0.894 nan 8.280 nan 0.000 0.482 190 A N 3.841 127.004 122.820 0.573 0.000 1.940 190 A HA -0.097 4.229 4.320 0.010 0.000 0.219 190 A C 1.091 178.971 177.584 0.494 0.000 1.176 190 A CA 1.452 53.791 52.037 0.503 0.000 0.631 190 A CB -0.342 18.815 19.000 0.263 0.000 0.814 190 A HN 0.850 nan 8.150 nan 0.000 0.446 191 C N -6.580 113.016 119.300 0.493 0.000 3.275 191 C HA 0.662 5.127 4.460 0.010 0.000 0.345 191 C C 0.404 175.641 174.990 0.411 0.000 1.257 191 C CA -0.769 58.521 59.018 0.453 0.000 1.203 191 C CB 0.747 28.694 27.740 0.345 0.000 1.492 191 C HN 2.246 nan 8.230 nan 0.000 0.484 192 A N 1.379 124.390 122.820 0.319 0.000 2.416 192 A HA -0.102 4.223 4.320 0.010 0.000 0.293 192 A C 0.330 178.050 177.584 0.226 0.000 1.452 192 A CA 1.299 53.448 52.037 0.186 0.000 0.738 192 A CB -2.198 16.811 19.000 0.015 0.000 1.123 192 A HN 2.274 nan 8.150 nan 0.000 0.389 193 H N 0.771 119.950 119.070 0.182 0.000 3.140 193 H HA 0.107 4.669 4.556 0.010 0.000 0.316 193 H C 0.236 175.593 175.328 0.048 0.000 0.986 193 H CA 1.625 57.700 56.048 0.045 0.000 1.397 193 H CB 0.420 30.132 29.762 -0.084 0.000 1.377 193 H HN 0.698 nan 8.280 nan 0.000 0.585 194 N N 6.507 125.002 118.700 -0.343 0.000 2.417 194 N HA 0.173 4.919 4.740 0.010 0.000 0.274 194 N C -2.351 172.897 175.510 -0.437 0.000 0.987 194 N CA -2.265 50.690 53.050 -0.157 0.000 0.912 194 N CB 1.782 40.310 38.487 0.068 0.000 1.177 194 N HN 0.402 nan 8.380 nan 0.000 0.490 195 P HA 0.143 nan 4.420 nan 0.000 0.272 195 P C 0.640 177.863 177.300 -0.128 0.000 1.408 195 P CA 0.159 63.139 63.100 -0.200 0.000 0.996 195 P CB 0.264 31.888 31.700 -0.127 0.000 1.481 196 T N -4.575 109.864 114.554 -0.191 0.000 3.035 196 T HA 0.219 4.575 4.350 0.010 0.000 0.259 196 T C 1.706 176.465 174.700 0.098 0.000 1.078 196 T CA 1.340 63.250 62.100 -0.318 0.000 1.132 196 T CB -0.974 67.495 68.868 -0.666 0.000 0.900 196 T HN 0.161 nan 8.240 nan 0.000 0.480 197 G N 0.643 109.565 108.800 0.203 0.000 2.205 197 G HA2 -0.238 3.728 3.960 0.010 0.000 0.261 197 G HA3 -0.238 3.728 3.960 0.010 0.000 0.261 197 G C 0.136 175.160 174.900 0.207 0.000 0.980 197 G CA 0.087 45.311 45.100 0.207 0.000 0.632 197 G HN 0.785 nan 8.290 nan 0.000 0.533 198 V N 1.982 122.022 119.914 0.209 0.000 2.427 198 V HA 0.482 4.608 4.120 0.010 0.000 0.268 198 V C -0.160 176.047 176.094 0.189 0.000 1.046 198 V CA -0.123 62.276 62.300 0.166 0.000 0.970 198 V CB 1.307 33.220 31.823 0.150 0.000 1.001 198 V HN 0.278 nan 8.190 nan 0.000 0.476 199 D N 5.679 126.164 120.400 0.142 0.000 2.433 199 D HA 0.555 5.200 4.640 0.010 0.000 0.236 199 D C -2.524 173.757 176.300 -0.032 0.000 1.026 199 D CA -1.474 52.622 54.000 0.160 0.000 0.884 199 D CB 2.038 42.988 40.800 0.249 0.000 1.384 199 D HN 0.278 nan 8.370 nan 0.000 0.477 200 P HA 0.319 nan 4.420 nan 0.000 0.274 200 P C -0.292 176.859 177.300 -0.247 0.000 1.231 200 P CA -0.405 62.439 63.100 -0.427 0.000 0.790 200 P CB 0.916 32.022 31.700 -0.990 0.000 0.951 201 R N 0.801 121.183 120.500 -0.197 0.000 2.500 201 R HA 0.114 4.460 4.340 0.010 0.000 0.275 201 R C 1.731 178.047 176.300 0.025 0.000 1.051 201 R CA -0.299 55.759 56.100 -0.071 0.000 1.088 201 R CB 0.326 30.547 30.300 -0.132 0.000 1.063 201 R HN 0.536 nan 8.270 nan 0.000 0.511 202 Q N 1.871 121.683 119.800 0.020 0.000 2.182 202 Q HA -0.320 4.025 4.340 0.010 0.000 0.213 202 Q C 1.230 177.242 176.000 0.021 0.000 1.000 202 Q CA 2.421 58.158 55.803 -0.109 0.000 0.889 202 Q CB 0.073 28.446 28.738 -0.607 0.000 0.932 202 Q HN 0.679 nan 8.270 nan 0.000 0.415 203 E N 0.149 120.318 120.200 -0.052 0.000 2.106 203 E HA -0.234 4.122 4.350 0.010 0.000 0.192 203 E C 1.849 178.435 176.600 -0.023 0.000 0.984 203 E CA 1.471 57.847 56.400 -0.039 0.000 0.806 203 E CB -0.382 29.258 29.700 -0.100 0.000 0.750 203 E HN 0.646 nan 8.360 nan 0.000 0.458 204 Q N -0.252 119.467 119.800 -0.134 0.000 2.245 204 Q HA -0.032 4.314 4.340 0.010 0.000 0.201 204 Q C 1.868 177.992 176.000 0.207 0.000 0.955 204 Q CA 1.020 56.676 55.803 -0.245 0.000 0.870 204 Q CB -0.209 28.138 28.738 -0.651 0.000 0.945 204 Q HN 0.376 nan 8.270 nan 0.000 0.461 205 W N 1.367 122.799 121.300 0.219 0.000 2.388 205 W HA -0.096 4.570 4.660 0.010 0.000 0.294 205 W C 2.076 178.794 176.519 0.333 0.000 1.212 205 W CA 0.464 58.049 57.345 0.400 0.000 1.271 205 W CB 0.279 30.060 29.460 0.535 0.000 1.126 205 W HN 0.039 nan 8.180 nan 0.000 0.535 206 K N 0.393 121.055 120.400 0.437 0.000 2.026 206 K HA -0.194 4.132 4.320 0.010 0.000 0.208 206 K C 1.668 178.426 176.600 0.263 0.000 1.048 206 K CA 1.676 58.117 56.287 0.257 0.000 0.929 206 K CB -0.354 32.256 32.500 0.185 0.000 0.713 206 K HN 0.235 nan 8.250 nan 0.000 0.439 207 E N 0.864 121.228 120.200 0.273 0.000 2.077 207 E HA -0.180 4.176 4.350 0.010 0.000 0.193 207 E C 2.150 178.889 176.600 0.231 0.000 0.989 207 E CA 0.979 57.536 56.400 0.261 0.000 0.800 207 E CB -0.145 29.790 29.700 0.390 0.000 0.746 207 E HN 0.226 nan 8.360 nan 0.000 0.452 208 L N 0.745 122.167 121.223 0.332 0.000 2.046 208 L HA -0.181 4.165 4.340 0.010 0.000 0.208 208 L C 2.634 179.583 176.870 0.131 0.000 1.077 208 L CA 1.019 56.037 54.840 0.297 0.000 0.747 208 L CB -0.512 41.843 42.059 0.494 0.000 0.896 208 L HN 0.120 nan 8.230 nan 0.000 0.432 209 A N -0.006 122.805 122.820 -0.014 0.000 1.917 209 A HA -0.297 4.029 4.320 0.010 0.000 0.219 209 A C 2.570 179.979 177.584 -0.291 0.000 1.182 209 A CA 2.368 54.031 52.037 -0.624 0.000 0.633 209 A CB -0.905 17.831 19.000 -0.438 0.000 0.819 209 A HN 0.515 nan 8.150 nan 0.000 0.448 210 S N -0.418 115.234 115.700 -0.081 0.000 2.356 210 S HA -0.142 4.334 4.470 0.010 0.000 0.223 210 S C 1.828 176.403 174.600 -0.041 0.000 1.032 210 S CA 1.825 60.002 58.200 -0.038 0.000 1.005 210 S CB -0.901 62.312 63.200 0.022 0.000 0.867 210 S HN 0.341 nan 8.310 nan 0.000 0.449 211 V N 1.580 121.478 119.914 -0.026 0.000 2.427 211 V HA -0.081 4.045 4.120 0.010 0.000 0.248 211 V C 2.709 178.777 176.094 -0.043 0.000 1.051 211 V CA 1.532 63.810 62.300 -0.036 0.000 1.048 211 V CB -0.829 30.967 31.823 -0.045 0.000 0.666 211 V HN 0.467 nan 8.190 nan 0.000 0.456 212 V N 0.077 119.967 119.914 -0.040 0.000 2.295 212 V HA -0.307 3.819 4.120 0.010 0.000 0.246 212 V C 2.455 178.535 176.094 -0.024 0.000 1.049 212 V CA 2.463 64.757 62.300 -0.009 0.000 1.024 212 V CB -0.638 31.237 31.823 0.087 0.000 0.648 212 V HN 0.562 nan 8.190 nan 0.000 0.447 213 K N 0.237 120.597 120.400 -0.068 0.000 2.032 213 K HA -0.277 4.049 4.320 0.010 0.000 0.209 213 K C 2.253 178.831 176.600 -0.036 0.000 1.048 213 K CA 2.072 58.324 56.287 -0.057 0.000 0.927 213 K CB -0.161 32.287 32.500 -0.087 0.000 0.712 213 K HN 0.268 nan 8.250 nan 0.000 0.441 214 K N 0.212 120.590 120.400 -0.037 0.000 2.057 214 K HA -0.051 4.275 4.320 0.010 0.000 0.207 214 K C 1.917 178.501 176.600 -0.027 0.000 1.049 214 K CA 1.189 57.458 56.287 -0.029 0.000 0.931 214 K CB 0.162 32.645 32.500 -0.028 0.000 0.714 214 K HN 0.032 nan 8.250 nan 0.000 0.440 215 R N 0.558 121.040 120.500 -0.030 0.000 2.307 215 R HA -0.001 4.344 4.340 0.010 0.000 0.199 215 R C 0.062 176.353 176.300 -0.015 0.000 1.000 215 R CA 0.378 56.460 56.100 -0.029 0.000 1.023 215 R CB -1.072 29.199 30.300 -0.048 0.000 0.908 215 R HN 0.478 nan 8.270 nan 0.000 0.473 216 N N 0.917 119.611 118.700 -0.010 0.000 2.714 216 N HA -0.192 4.554 4.740 0.010 0.000 0.253 216 N C -1.038 174.492 175.510 0.033 0.000 1.024 216 N CA -0.014 53.036 53.050 0.000 0.000 0.726 216 N CB -0.815 37.660 38.487 -0.021 0.000 0.908 216 N HN 0.147 nan 8.380 nan 0.000 0.542 217 L N 0.803 122.054 121.223 0.045 0.000 2.399 217 L HA 0.485 4.831 4.340 0.010 0.000 0.265 217 L C 0.553 177.489 176.870 0.110 0.000 1.089 217 L CA -0.931 53.955 54.840 0.077 0.000 0.802 217 L CB 0.937 43.014 42.059 0.030 0.000 1.180 217 L HN 0.125 nan 8.230 nan 0.000 0.454 218 L N 2.138 123.431 121.223 0.117 0.000 2.257 218 L HA 0.560 4.906 4.340 0.010 0.000 0.290 218 L C 0.017 176.930 176.870 0.072 0.000 1.044 218 L CA 0.039 54.921 54.840 0.070 0.000 0.810 218 L CB 0.862 42.859 42.059 -0.103 0.000 1.193 218 L HN 0.643 nan 8.230 nan 0.000 0.425 219 A N 4.936 127.835 122.820 0.132 0.000 2.276 219 A HA 0.369 4.695 4.320 0.010 0.000 0.300 219 A C -1.323 176.354 177.584 0.156 0.000 1.235 219 A CA -0.327 51.782 52.037 0.121 0.000 0.867 219 A CB 0.050 19.188 19.000 0.230 0.000 1.137 219 A HN 0.647 nan 8.150 nan 0.000 0.527 220 Y N 3.401 123.680 120.300 -0.036 0.000 2.417 220 Y HA 0.558 5.114 4.550 0.009 0.000 0.336 220 Y C -1.246 174.637 175.900 -0.028 0.000 0.961 220 Y CA -1.768 56.367 58.100 0.058 0.000 1.215 220 Y CB 0.246 38.752 38.460 0.077 0.000 1.120 220 Y HN 0.557 nan 8.280 nan 0.000 0.499 221 F N 3.978 124.147 119.950 0.364 0.000 2.385 221 F HA 0.246 4.778 4.527 0.009 0.000 0.336 221 F C 0.319 176.248 175.800 0.217 0.000 1.100 221 F CA -0.256 57.849 58.000 0.174 0.000 1.116 221 F CB 0.913 39.916 39.000 0.006 0.000 1.166 221 F HN 0.378 nan 8.300 nan 0.000 0.511 222 D N 4.640 125.188 120.400 0.246 0.000 2.441 222 D HA 0.217 4.862 4.640 0.010 0.000 0.231 222 D C -1.026 175.349 176.300 0.124 0.000 1.073 222 D CA -0.341 53.727 54.000 0.114 0.000 0.850 222 D CB 0.966 41.720 40.800 -0.076 0.000 1.062 222 D HN 0.521 nan 8.370 nan 0.000 0.524 223 M N 3.972 123.622 119.600 0.084 0.000 2.325 223 M HA 0.484 4.970 4.480 0.010 0.000 0.305 223 M C -0.265 175.968 176.300 -0.111 0.000 1.047 223 M CA -0.483 54.836 55.300 0.032 0.000 0.981 223 M CB 0.991 33.598 32.600 0.013 0.000 1.307 223 M HN 0.385 nan 8.290 nan 0.000 0.418 224 A N 2.944 125.640 122.820 -0.207 0.000 2.267 224 A HA 0.183 4.509 4.320 0.010 0.000 0.213 224 A C 0.089 177.229 177.584 -0.739 0.000 1.192 224 A CA 0.365 52.072 52.037 -0.549 0.000 0.851 224 A CB 0.034 18.529 19.000 -0.842 0.000 0.881 224 A HN 0.834 nan 8.150 nan 0.000 0.494 225 Y N -0.102 120.181 120.300 -0.027 0.000 2.716 225 Y HA 0.291 4.847 4.550 0.010 0.000 0.260 225 Y C 0.630 176.597 175.900 0.111 0.000 1.141 225 Y CA -0.822 57.306 58.100 0.047 0.000 1.168 225 Y CB -0.101 38.446 38.460 0.145 0.000 1.189 225 Y HN 0.373 nan 8.280 nan 0.000 0.549 226 Q N 0.862 120.734 119.800 0.119 0.000 2.247 226 Q HA 0.287 4.632 4.340 0.010 0.000 0.288 226 Q C 1.316 177.398 176.000 0.137 0.000 1.079 226 Q CA 1.537 57.401 55.803 0.102 0.000 0.932 226 Q CB 0.283 29.032 28.738 0.019 0.000 1.133 226 Q HN 0.795 nan 8.270 nan 0.000 0.377 227 G N 3.947 112.805 108.800 0.098 0.000 2.363 227 G HA2 -0.380 3.586 3.960 0.010 0.000 0.238 227 G HA3 -0.380 3.586 3.960 0.010 0.000 0.238 227 G C 0.317 175.245 174.900 0.047 0.000 1.062 227 G CA 0.345 45.448 45.100 0.006 0.000 0.629 227 G HN 0.719 nan 8.290 nan 0.000 0.514 228 F N 2.413 122.378 119.950 0.025 0.000 2.325 228 F HA 0.447 4.980 4.527 0.010 0.000 0.299 228 F C 2.563 178.388 175.800 0.041 0.000 1.090 228 F CA 1.994 60.024 58.000 0.049 0.000 1.392 228 F CB -0.129 38.965 39.000 0.157 0.000 1.053 228 F HN 0.387 nan 8.300 nan 0.000 0.521 229 A N -0.401 122.529 122.820 0.183 0.000 1.843 229 A HA -0.099 4.227 4.320 0.010 0.000 0.213 229 A C 2.212 179.781 177.584 -0.024 0.000 1.202 229 A CA 1.739 53.827 52.037 0.085 0.000 0.607 229 A CB -1.138 17.967 19.000 0.175 0.000 0.847 229 A HN 0.395 nan 8.150 nan 0.000 0.445 230 S N -3.051 112.643 115.700 -0.010 0.000 2.512 230 S HA 0.430 4.906 4.470 0.010 0.000 0.216 230 S C 1.341 175.895 174.600 -0.077 0.000 1.006 230 S CA 1.123 59.302 58.200 -0.036 0.000 0.915 230 S CB 0.422 63.621 63.200 -0.001 0.000 0.824 230 S HN 1.989 nan 8.310 nan 0.000 0.497 231 G N 1.009 109.748 108.800 -0.102 0.000 2.176 231 G HA2 -0.197 3.769 3.960 0.010 0.000 0.253 231 G HA3 -0.197 3.769 3.960 0.010 0.000 0.253 231 G C -0.347 174.475 174.900 -0.130 0.000 0.979 231 G CA 0.216 45.232 45.100 -0.140 0.000 0.641 231 G HN 0.621 nan 8.290 nan 0.000 0.530 232 D N 0.348 120.696 120.400 -0.087 0.000 2.471 232 D HA 0.440 5.085 4.640 0.010 0.000 0.245 232 D C 1.967 178.238 176.300 -0.049 0.000 1.116 232 D CA -0.235 53.720 54.000 -0.074 0.000 0.853 232 D CB 0.830 41.603 40.800 -0.044 0.000 1.123 232 D HN 0.405 nan 8.370 nan 0.000 0.540 233 I N 1.791 122.314 120.570 -0.079 0.000 2.335 233 I HA -0.173 4.003 4.170 0.010 0.000 0.251 233 I C 1.201 177.312 176.117 -0.010 0.000 1.129 233 I CA 0.878 62.152 61.300 -0.043 0.000 1.402 233 I CB -0.068 37.896 38.000 -0.061 0.000 1.069 233 I HN 0.108 nan 8.210 nan 0.000 0.424 234 N N 1.419 120.116 118.700 -0.005 0.000 2.207 234 N HA -0.127 4.619 4.740 0.010 0.000 0.182 234 N C 2.034 177.592 175.510 0.081 0.000 1.020 234 N CA 1.257 54.321 53.050 0.023 0.000 0.858 234 N CB -0.358 38.142 38.487 0.020 0.000 0.991 234 N HN 0.474 nan 8.380 nan 0.000 0.427 235 R N 1.143 121.685 120.500 0.070 0.000 2.075 235 R HA -0.080 4.266 4.340 0.010 0.000 0.232 235 R C 0.862 177.242 176.300 0.134 0.000 1.126 235 R CA 1.379 57.537 56.100 0.097 0.000 0.963 235 R CB 0.070 30.389 30.300 0.032 0.000 0.858 235 R HN 0.048 nan 8.270 nan 0.000 0.435 236 D N 0.116 120.572 120.400 0.093 0.000 2.178 236 D HA -0.101 4.545 4.640 0.010 0.000 0.202 236 D C 1.176 177.524 176.300 0.079 0.000 0.974 236 D CA 1.403 55.468 54.000 0.109 0.000 0.841 236 D CB 0.029 40.888 40.800 0.099 0.000 0.953 236 D HN 0.377 nan 8.370 nan 0.000 0.478 237 A N -0.768 122.071 122.820 0.032 0.000 2.345 237 A HA 0.085 4.411 4.320 0.010 0.000 0.225 237 A C 1.692 179.209 177.584 -0.112 0.000 1.243 237 A CA -0.360 51.633 52.037 -0.074 0.000 0.875 237 A CB -0.799 18.140 19.000 -0.101 0.000 0.929 237 A HN 0.257 nan 8.150 nan 0.000 0.502 238 W N 1.004 122.215 121.300 -0.148 0.000 2.317 238 W HA -0.323 4.343 4.660 0.010 0.000 0.318 238 W C 2.262 178.651 176.519 -0.217 0.000 1.227 238 W CA 2.956 60.219 57.345 -0.136 0.000 1.269 238 W CB -0.125 29.293 29.460 -0.070 0.000 1.155 238 W HN 0.365 nan 8.180 nan 0.000 0.484 239 A N -0.092 122.556 122.820 -0.287 0.000 1.902 239 A HA -0.198 4.128 4.320 0.010 0.000 0.217 239 A C 1.923 179.026 177.584 -0.801 0.000 1.181 239 A CA 1.803 53.376 52.037 -0.773 0.000 0.623 239 A CB -1.286 16.638 19.000 -1.794 0.000 0.818 239 A HN 0.474 nan 8.150 nan 0.000 0.443 240 L N 0.001 120.667 121.223 -0.929 0.000 1.970 240 L HA -0.187 4.159 4.340 0.010 0.000 0.212 240 L C 2.436 178.919 176.870 -0.645 0.000 1.071 240 L CA 2.325 56.465 54.840 -1.166 0.000 0.751 240 L CB -0.645 40.870 42.059 -0.906 0.000 0.889 240 L HN 0.360 nan 8.230 nan 0.000 0.432 241 R N -1.636 118.561 120.500 -0.504 0.000 2.105 241 R HA -0.233 4.113 4.340 0.010 0.000 0.239 241 R C 2.328 178.398 176.300 -0.383 0.000 1.135 241 R CA 1.576 57.443 56.100 -0.387 0.000 0.967 241 R CB -0.745 29.349 30.300 -0.342 0.000 0.861 241 R HN 0.599 nan 8.270 nan 0.000 0.442 242 H N -0.106 118.591 119.070 -0.621 0.000 2.326 242 H HA -0.104 4.458 4.556 0.010 0.000 0.301 242 H C 1.563 176.790 175.328 -0.167 0.000 1.081 242 H CA 1.771 57.478 56.048 -0.568 0.000 1.334 242 H CB -0.072 29.073 29.762 -1.028 0.000 1.385 242 H HN 0.024 nan 8.280 nan 0.000 0.504 243 F N 0.490 120.266 119.950 -0.289 0.000 2.069 243 F HA -0.167 4.366 4.527 0.010 0.000 0.298 243 F C 2.539 178.227 175.800 -0.186 0.000 1.113 243 F CA 1.366 59.286 58.000 -0.134 0.000 1.214 243 F CB -0.834 38.208 39.000 0.071 0.000 0.978 243 F HN 0.208 nan 8.300 nan 0.000 0.474 244 I N -0.309 120.252 120.570 -0.015 0.000 2.264 244 I HA -0.293 3.883 4.170 0.010 0.000 0.248 244 I C 2.428 178.477 176.117 -0.113 0.000 1.111 244 I CA 1.648 62.908 61.300 -0.066 0.000 1.382 244 I CB -0.487 37.450 38.000 -0.104 0.000 1.060 244 I HN 0.222 nan 8.210 nan 0.000 0.418 245 E N 0.469 120.555 120.200 -0.189 0.000 2.274 245 E HA -0.195 4.161 4.350 0.010 0.000 0.194 245 E C 1.760 178.235 176.600 -0.208 0.000 0.996 245 E CA 0.650 56.932 56.400 -0.196 0.000 0.840 245 E CB 0.246 29.797 29.700 -0.248 0.000 0.772 245 E HN 0.423 nan 8.360 nan 0.000 0.491 246 Q N -0.712 118.925 119.800 -0.270 0.000 2.403 246 Q HA 0.072 4.418 4.340 0.010 0.000 0.203 246 Q C 0.976 176.894 176.000 -0.136 0.000 0.932 246 Q CA 0.821 56.479 55.803 -0.242 0.000 0.945 246 Q CB 1.042 29.577 28.738 -0.338 0.000 1.045 246 Q HN 0.431 nan 8.270 nan 0.000 0.511 247 G N 1.256 109.997 108.800 -0.098 0.000 2.132 247 G HA2 -0.238 3.728 3.960 0.010 0.000 0.228 247 G HA3 -0.238 3.728 3.960 0.010 0.000 0.228 247 G C 0.032 174.919 174.900 -0.021 0.000 1.000 247 G CA -0.155 44.914 45.100 -0.052 0.000 0.693 247 G HN 0.324 nan 8.290 nan 0.000 0.515 248 I N 1.329 121.899 120.570 0.001 0.000 2.304 248 I HA 0.247 4.423 4.170 0.010 0.000 0.291 248 I C -0.598 175.575 176.117 0.094 0.000 1.018 248 I CA -0.706 60.637 61.300 0.072 0.000 1.260 248 I CB 1.039 39.126 38.000 0.145 0.000 1.390 248 I HN -0.094 nan 8.210 nan 0.000 0.475 249 D N 7.189 127.636 120.400 0.079 0.000 2.393 249 D HA 0.195 4.841 4.640 0.010 0.000 0.232 249 D C 0.228 176.585 176.300 0.095 0.000 1.192 249 D CA 0.010 54.051 54.000 0.068 0.000 0.882 249 D CB 1.143 41.977 40.800 0.058 0.000 1.038 249 D HN 0.289 nan 8.370 nan 0.000 0.499 250 V N 0.494 120.469 119.914 0.101 0.000 3.295 250 V HA 0.662 4.787 4.120 0.010 0.000 0.308 250 V C 0.343 176.450 176.094 0.022 0.000 1.068 250 V CA -0.743 61.637 62.300 0.133 0.000 1.062 250 V CB 1.586 33.550 31.823 0.234 0.000 1.162 250 V HN 0.220 nan 8.190 nan 0.000 0.456 251 V N 0.829 120.740 119.914 -0.005 0.000 2.769 251 V HA 0.914 5.040 4.120 0.010 0.000 0.312 251 V C -0.742 175.299 176.094 -0.089 0.000 1.061 251 V CA -0.633 61.545 62.300 -0.203 0.000 0.931 251 V CB 1.261 32.919 31.823 -0.274 0.000 1.010 251 V HN 1.470 nan 8.190 nan 0.000 0.433 252 L N 2.883 124.006 121.223 -0.166 0.000 2.466 252 L HA 0.893 5.239 4.340 0.010 0.000 0.258 252 L C -0.636 176.353 176.870 0.199 0.000 0.973 252 L CA -0.032 54.872 54.840 0.107 0.000 0.826 252 L CB 2.222 44.272 42.059 -0.015 0.000 1.372 252 L HN 1.023 nan 8.230 nan 0.000 0.409 253 S N 2.400 118.321 115.700 0.368 0.000 2.473 253 S HA 0.727 5.203 4.470 0.010 0.000 0.307 253 S C -1.079 173.601 174.600 0.134 0.000 1.094 253 S CA -0.448 57.956 58.200 0.340 0.000 1.070 253 S CB 1.140 64.599 63.200 0.430 0.000 1.019 253 S HN 0.769 nan 8.310 nan 0.000 0.480 254 Q N 1.815 121.655 119.800 0.066 0.000 2.345 254 Q HA 0.634 4.980 4.340 0.010 0.000 0.268 254 Q C -1.132 174.806 176.000 -0.102 0.000 1.054 254 Q CA -0.727 55.024 55.803 -0.086 0.000 0.835 254 Q CB 2.190 30.820 28.738 -0.180 0.000 1.339 254 Q HN 0.590 nan 8.270 nan 0.000 0.447 255 S N 0.659 116.203 115.700 -0.260 0.000 2.542 255 S HA 0.504 4.979 4.470 0.010 0.000 0.293 255 S C -1.193 173.185 174.600 -0.370 0.000 1.089 255 S CA -0.313 57.756 58.200 -0.219 0.000 0.961 255 S CB 0.649 63.684 63.200 -0.274 0.000 1.062 255 S HN 0.667 nan 8.310 nan 0.000 0.483 256 Y N 2.245 122.474 120.300 -0.120 0.000 2.557 256 Y HA 0.381 4.937 4.550 0.010 0.000 0.247 256 Y C 1.910 177.664 175.900 -0.243 0.000 1.164 256 Y CA 0.185 58.207 58.100 -0.130 0.000 1.218 256 Y CB 0.083 38.500 38.460 -0.072 0.000 1.210 256 Y HN 0.806 nan 8.280 nan 0.000 0.529 257 A N 0.720 123.399 122.820 -0.234 0.000 1.865 257 A HA -0.238 4.088 4.320 0.010 0.000 0.217 257 A C 1.942 178.949 177.584 -0.963 0.000 1.191 257 A CA 2.225 53.956 52.037 -0.511 0.000 0.623 257 A CB -0.179 18.592 19.000 -0.382 0.000 0.826 257 A HN 0.350 nan 8.150 nan 0.000 0.444 258 K N -0.024 119.972 120.400 -0.673 0.000 2.141 258 K HA -0.034 4.292 4.320 0.010 0.000 0.202 258 K C 1.732 178.162 176.600 -0.282 0.000 1.045 258 K CA 1.043 56.967 56.287 -0.605 0.000 0.971 258 K CB -0.234 31.843 32.500 -0.705 0.000 0.795 258 K HN 0.632 nan 8.250 nan 0.000 0.459 259 N N 0.619 119.264 118.700 -0.092 0.000 2.396 259 N HA -0.120 4.626 4.740 0.010 0.000 0.180 259 N C 1.228 176.998 175.510 0.433 0.000 1.028 259 N CA 1.375 54.588 53.050 0.272 0.000 0.893 259 N CB -0.003 38.676 38.487 0.320 0.000 0.967 259 N HN 0.201 nan 8.380 nan 0.000 0.440 260 M N -1.720 117.991 119.600 0.185 0.000 2.279 260 M HA 0.278 4.764 4.480 0.010 0.000 0.306 260 M C 0.592 176.893 176.300 0.002 0.000 0.965 260 M CA 0.352 55.723 55.300 0.119 0.000 1.038 260 M CB 0.930 33.511 32.600 -0.031 0.000 1.636 260 M HN 0.251 nan 8.290 nan 0.000 0.574 261 G N 1.891 110.634 108.800 -0.096 0.000 2.198 261 G HA2 -0.247 3.719 3.960 0.010 0.000 0.260 261 G HA3 -0.247 3.719 3.960 0.010 0.000 0.260 261 G C 0.362 175.189 174.900 -0.120 0.000 1.025 261 G CA -0.017 45.022 45.100 -0.102 0.000 0.769 261 G HN 0.483 nan 8.290 nan 0.000 0.507 262 L N -0.480 120.599 121.223 -0.239 0.000 2.645 262 L HA 0.176 4.522 4.340 0.010 0.000 0.234 262 L C 2.354 179.171 176.870 -0.087 0.000 1.165 262 L CA -0.523 54.245 54.840 -0.120 0.000 0.944 262 L CB -0.575 41.421 42.059 -0.104 0.000 1.149 262 L HN 0.363 nan 8.230 nan 0.000 0.446 263 Y N 1.077 121.379 120.300 0.003 0.000 1.788 263 Y HA -0.421 4.134 4.550 0.009 0.000 0.174 263 Y C 2.436 178.333 175.900 -0.005 0.000 1.066 263 Y CA 2.037 60.139 58.100 0.003 0.000 0.851 263 Y CB -1.455 37.018 38.460 0.021 0.000 0.703 263 Y HN 0.273 nan 8.280 nan 0.000 0.602 264 G N -1.049 107.850 108.800 0.166 0.000 2.848 264 G HA2 -0.083 3.883 3.960 0.010 0.000 0.208 264 G HA3 -0.083 3.883 3.960 0.010 0.000 0.208 264 G C 1.268 176.180 174.900 0.019 0.000 1.152 264 G CA 0.613 45.758 45.100 0.075 0.000 0.789 264 G HN 0.370 nan 8.290 nan 0.000 0.531 265 E N 0.572 120.770 120.200 -0.004 0.000 2.385 265 E HA 0.000 4.356 4.350 0.010 0.000 0.194 265 E C 0.499 177.054 176.600 -0.074 0.000 1.013 265 E CA -0.019 56.352 56.400 -0.048 0.000 0.866 265 E CB 0.107 29.765 29.700 -0.071 0.000 0.832 265 E HN 0.207 nan 8.360 nan 0.000 0.500 266 R N -0.343 120.123 120.500 -0.057 0.000 3.084 266 R HA -0.157 4.189 4.340 0.010 0.000 0.258 266 R C -0.433 175.817 176.300 -0.083 0.000 0.914 266 R CA 0.793 56.857 56.100 -0.060 0.000 0.646 266 R CB -3.017 27.242 30.300 -0.068 0.000 1.330 266 R HN 0.128 nan 8.270 nan 0.000 0.465 267 A N 0.471 123.255 122.820 -0.060 0.000 2.288 267 A HA 0.852 5.177 4.320 0.010 0.000 0.320 267 A C 0.698 178.423 177.584 0.235 0.000 1.217 267 A CA 0.365 52.363 52.037 -0.064 0.000 0.840 267 A CB 1.814 20.685 19.000 -0.214 0.000 1.179 267 A HN 0.841 nan 8.150 nan 0.000 0.504 268 G N -0.354 108.650 108.800 0.339 0.000 2.550 268 G HA2 0.836 4.802 3.960 0.010 0.000 0.293 268 G HA3 0.836 4.802 3.960 0.010 0.000 0.293 268 G C -1.081 174.100 174.900 0.469 0.000 1.402 268 G CA 0.185 45.536 45.100 0.418 0.000 0.784 268 G HN 1.961 nan 8.290 nan 0.000 0.482 269 A N -1.005 122.015 122.820 0.333 0.000 2.604 269 A HA 0.752 5.078 4.320 0.010 0.000 0.295 269 A C -2.122 175.622 177.584 0.268 0.000 1.067 269 A CA -0.566 51.646 52.037 0.292 0.000 0.683 269 A CB 1.666 20.776 19.000 0.182 0.000 1.281 269 A HN 1.814 nan 8.150 nan 0.000 0.407 270 F N 1.287 121.297 119.950 0.099 0.000 2.458 270 F HA 0.767 5.300 4.527 0.010 0.000 0.336 270 F C -0.174 175.636 175.800 0.017 0.000 1.114 270 F CA -0.056 57.980 58.000 0.060 0.000 0.987 270 F CB 2.153 41.188 39.000 0.059 0.000 1.130 270 F HN 0.505 nan 8.300 nan 0.000 0.458 271 T N 5.385 119.492 114.554 -0.745 0.000 2.876 271 T HA 0.654 5.010 4.350 0.010 0.000 0.289 271 T C -1.269 172.938 174.700 -0.821 0.000 1.014 271 T CA -0.621 61.126 62.100 -0.588 0.000 0.986 271 T CB 1.807 70.526 68.868 -0.248 0.000 1.021 271 T HN 0.374 nan 8.240 nan 0.000 0.458 272 V N 3.967 123.570 119.914 -0.518 0.000 2.540 272 V HA 0.490 4.616 4.120 0.010 0.000 0.302 272 V C -0.517 175.499 176.094 -0.130 0.000 1.035 272 V CA -0.982 61.105 62.300 -0.356 0.000 0.873 272 V CB 1.780 33.406 31.823 -0.327 0.000 0.992 272 V HN 0.746 nan 8.190 nan 0.000 0.428 273 I N 3.572 124.102 120.570 -0.067 0.000 2.315 273 I HA 0.411 4.587 4.170 0.010 0.000 0.291 273 I C 0.200 176.326 176.117 0.016 0.000 1.006 273 I CA 0.172 61.473 61.300 0.002 0.000 1.265 273 I CB 1.069 39.072 38.000 0.005 0.000 1.387 273 I HN 0.621 nan 8.210 nan 0.000 0.475 274 C N 5.295 124.604 119.300 0.014 0.000 2.451 274 C HA 0.403 4.869 4.460 0.010 0.000 0.391 274 C C 2.175 177.174 174.990 0.014 0.000 1.286 274 C CA -0.633 58.394 59.018 0.015 0.000 1.935 274 C CB 1.935 29.668 27.740 -0.012 0.000 2.188 274 C HN 0.882 nan 8.230 nan 0.000 0.523 275 R N 0.604 121.112 120.500 0.014 0.000 2.073 275 R HA -0.020 4.326 4.340 0.010 0.000 0.229 275 R C -0.147 176.149 176.300 -0.007 0.000 1.120 275 R CA 2.117 58.221 56.100 0.007 0.000 0.967 275 R CB 0.015 30.322 30.300 0.012 0.000 0.862 275 R HN 0.963 nan 8.270 nan 0.000 0.436 276 D N -3.345 117.044 120.400 -0.018 0.000 2.664 276 D HA 0.263 4.909 4.640 0.010 0.000 0.292 276 D C 0.056 176.319 176.300 -0.061 0.000 1.214 276 D CA -0.158 53.821 54.000 -0.035 0.000 0.932 276 D CB 0.550 41.332 40.800 -0.030 0.000 1.420 276 D HN -0.058 nan 8.370 nan 0.000 0.471 277 A N -0.393 122.380 122.820 -0.077 0.000 1.933 277 A HA -0.190 4.136 4.320 0.010 0.000 0.218 277 A C 1.822 179.347 177.584 -0.099 0.000 1.175 277 A CA 1.733 53.702 52.037 -0.113 0.000 0.628 277 A CB -0.879 18.055 19.000 -0.110 0.000 0.814 277 A HN 0.624 nan 8.150 nan 0.000 0.444 278 E N 0.061 120.220 120.200 -0.069 0.000 2.051 278 E HA -0.249 4.107 4.350 0.010 0.000 0.192 278 E C 2.012 178.581 176.600 -0.052 0.000 0.991 278 E CA 1.701 58.068 56.400 -0.055 0.000 0.799 278 E CB -0.236 29.441 29.700 -0.038 0.000 0.748 278 E HN 0.808 nan 8.360 nan 0.000 0.449 279 E N -0.089 120.085 120.200 -0.043 0.000 2.106 279 E HA -0.141 4.215 4.350 0.010 0.000 0.192 279 E C 1.949 178.518 176.600 -0.051 0.000 0.984 279 E CA 1.067 57.449 56.400 -0.031 0.000 0.806 279 E CB -0.150 29.544 29.700 -0.010 0.000 0.750 279 E HN 0.240 nan 8.360 nan 0.000 0.458 280 A N 1.190 123.962 122.820 -0.080 0.000 1.940 280 A HA -0.189 4.137 4.320 0.010 0.000 0.219 280 A C 2.117 179.627 177.584 -0.123 0.000 1.176 280 A CA 1.479 53.443 52.037 -0.121 0.000 0.631 280 A CB -0.368 18.520 19.000 -0.187 0.000 0.814 280 A HN 0.044 nan 8.150 nan 0.000 0.446 281 K N -0.135 120.201 120.400 -0.107 0.000 2.057 281 K HA -0.012 4.314 4.320 0.010 0.000 0.206 281 K C 2.158 178.715 176.600 -0.071 0.000 1.050 281 K CA 1.154 57.387 56.287 -0.091 0.000 0.935 281 K CB -0.398 32.056 32.500 -0.077 0.000 0.715 281 K HN 0.537 nan 8.250 nan 0.000 0.439 282 R N 0.077 120.540 120.500 -0.062 0.000 2.073 282 R HA -0.064 4.282 4.340 0.010 0.000 0.234 282 R C 2.293 178.550 176.300 -0.072 0.000 1.134 282 R CA 1.258 57.325 56.100 -0.055 0.000 0.952 282 R CB -0.501 29.773 30.300 -0.043 0.000 0.850 282 R HN -0.059 nan 8.270 nan 0.000 0.433 283 V N 1.261 121.131 119.914 -0.073 0.000 2.295 283 V HA -0.268 3.858 4.120 0.010 0.000 0.246 283 V C 2.344 178.368 176.094 -0.117 0.000 1.049 283 V CA 2.010 64.259 62.300 -0.084 0.000 1.024 283 V CB -0.539 31.243 31.823 -0.069 0.000 0.648 283 V HN 0.414 nan 8.190 nan 0.000 0.447 284 E N 0.608 120.742 120.200 -0.110 0.000 2.058 284 E HA -0.290 4.066 4.350 0.010 0.000 0.194 284 E C 2.418 178.987 176.600 -0.052 0.000 0.997 284 E CA 1.903 58.249 56.400 -0.091 0.000 0.801 284 E CB -0.241 29.408 29.700 -0.085 0.000 0.746 284 E HN 0.680 nan 8.360 nan 0.000 0.450 285 S N 0.132 115.805 115.700 -0.045 0.000 2.365 285 S HA -0.253 4.223 4.470 0.010 0.000 0.225 285 S C 1.992 176.597 174.600 0.007 0.000 1.039 285 S CA 1.466 59.654 58.200 -0.021 0.000 1.033 285 S CB -0.340 62.847 63.200 -0.022 0.000 0.887 285 S HN 0.272 nan 8.310 nan 0.000 0.447 286 Q N 0.797 120.601 119.800 0.007 0.000 2.172 286 Q HA 0.204 4.549 4.340 0.010 0.000 0.200 286 Q C 2.339 178.446 176.000 0.178 0.000 0.964 286 Q CA 0.905 56.758 55.803 0.083 0.000 0.855 286 Q CB -0.563 28.119 28.738 -0.094 0.000 0.918 286 Q HN 0.609 nan 8.270 nan 0.000 0.444 287 L N 0.213 121.488 121.223 0.087 0.000 2.109 287 L HA -0.166 4.180 4.340 0.010 0.000 0.207 287 L C 2.248 179.152 176.870 0.055 0.000 1.086 287 L CA 1.064 55.950 54.840 0.077 0.000 0.760 287 L CB -0.142 41.889 42.059 -0.047 0.000 0.910 287 L HN 0.134 nan 8.230 nan 0.000 0.437 288 K N 0.145 120.560 120.400 0.024 0.000 2.057 288 K HA -0.121 4.205 4.320 0.010 0.000 0.206 288 K C 1.980 178.575 176.600 -0.008 0.000 1.050 288 K CA 1.248 57.531 56.287 -0.006 0.000 0.935 288 K CB -0.110 32.383 32.500 -0.011 0.000 0.715 288 K HN 0.198 nan 8.250 nan 0.000 0.439 289 I N 0.695 121.285 120.570 0.033 0.000 2.454 289 I HA -0.241 3.935 4.170 0.010 0.000 0.254 289 I C 2.065 178.205 176.117 0.038 0.000 1.156 289 I CA 0.533 61.857 61.300 0.040 0.000 1.433 289 I CB -0.019 38.030 38.000 0.083 0.000 1.082 289 I HN 0.122 nan 8.210 nan 0.000 0.432 290 L N 0.550 121.816 121.223 0.072 0.000 2.068 290 L HA -0.049 4.297 4.340 0.010 0.000 0.204 290 L C 2.191 179.043 176.870 -0.030 0.000 1.076 290 L CA 1.804 56.686 54.840 0.069 0.000 0.753 290 L CB -0.282 41.885 42.059 0.180 0.000 0.910 290 L HN 0.084 nan 8.230 nan 0.000 0.439 291 I N -1.111 119.404 120.570 -0.091 0.000 2.439 291 I HA -0.193 3.983 4.170 0.010 0.000 0.251 291 I C 2.643 178.527 176.117 -0.388 0.000 1.139 291 I CA 0.593 61.717 61.300 -0.294 0.000 1.438 291 I CB -0.343 37.477 38.000 -0.301 0.000 1.085 291 I HN 0.245 nan 8.210 nan 0.000 0.427 292 R N 1.222 121.587 120.500 -0.225 0.000 2.115 292 R HA -0.185 4.160 4.340 0.010 0.000 0.239 292 R C -0.693 175.503 176.300 -0.172 0.000 1.133 292 R CA 2.066 58.050 56.100 -0.194 0.000 0.935 292 R CB -1.469 28.760 30.300 -0.119 0.000 0.853 292 R HN 0.255 nan 8.270 nan 0.000 0.433 293 P HA -0.000 nan 4.420 nan 0.000 0.242 293 P C 0.686 177.945 177.300 -0.069 0.000 1.197 293 P CA 1.045 64.100 63.100 -0.076 0.000 0.765 293 P CB 0.035 31.707 31.700 -0.046 0.000 0.936 294 M N -1.782 117.743 119.600 -0.125 0.000 2.556 294 M HA 0.083 4.569 4.480 0.010 0.000 0.259 294 M C 0.842 177.179 176.300 0.062 0.000 1.175 294 M CA 1.335 56.608 55.300 -0.044 0.000 1.202 294 M CB 0.263 32.833 32.600 -0.050 0.000 1.298 294 M HN -0.013 nan 8.290 nan 0.000 0.492 295 Y N -4.461 115.829 120.300 -0.016 0.000 2.957 295 Y HA 0.527 5.082 4.550 0.008 0.000 0.274 295 Y C 0.898 176.775 175.900 -0.038 0.000 1.065 295 Y CA 0.051 58.139 58.100 -0.020 0.000 1.273 295 Y CB -0.149 38.305 38.460 -0.010 0.000 1.358 295 Y HN 0.172 nan 8.280 nan 0.000 0.585 296 S N 1.106 116.683 115.700 -0.206 0.000 1.577 296 S HA -0.332 4.144 4.470 0.010 0.000 0.240 296 S C 0.000 174.497 174.600 -0.172 0.000 0.755 296 S CA 2.267 60.356 58.200 -0.186 0.000 1.398 296 S CB -1.626 61.484 63.200 -0.151 0.000 1.552 296 S HN 1.078 nan 8.310 nan 0.000 0.510 297 N N 0.973 119.679 118.700 0.011 0.000 2.710 297 N HA 0.687 5.433 4.740 0.010 0.000 0.257 297 N C -3.369 172.334 175.510 0.321 0.000 1.327 297 N CA -1.270 51.842 53.050 0.102 0.000 0.861 297 N CB 1.533 40.013 38.487 -0.012 0.000 1.532 297 N HN 0.288 nan 8.380 nan 0.000 0.499 298 P HA 0.410 nan 4.420 nan 0.000 0.282 298 P C -2.688 174.631 177.300 0.032 0.000 1.259 298 P CA -1.384 61.803 63.100 0.147 0.000 0.826 298 P CB 0.238 32.023 31.700 0.142 0.000 1.064 299 P HA 0.057 nan 4.420 nan 0.000 0.267 299 P C 1.088 178.329 177.300 -0.099 0.000 1.205 299 P CA 0.126 63.188 63.100 -0.064 0.000 0.765 299 P CB 0.414 32.058 31.700 -0.093 0.000 0.828 300 M N 2.247 121.802 119.600 -0.076 0.000 2.388 300 M HA -0.110 4.376 4.480 0.010 0.000 0.265 300 M C 1.332 177.549 176.300 -0.138 0.000 1.088 300 M CA 1.428 56.667 55.300 -0.101 0.000 1.134 300 M CB -0.759 31.810 32.600 -0.052 0.000 1.384 300 M HN 0.061 nan 8.290 nan 0.000 0.447 301 N N 1.324 119.952 118.700 -0.121 0.000 2.025 301 N HA -0.088 4.658 4.740 0.010 0.000 0.194 301 N C 1.947 177.357 175.510 -0.168 0.000 1.044 301 N CA 2.607 55.584 53.050 -0.122 0.000 0.851 301 N CB -0.708 37.727 38.487 -0.086 0.000 1.036 301 N HN 0.518 nan 8.380 nan 0.000 0.422 302 G N -0.514 108.168 108.800 -0.198 0.000 2.422 302 G HA2 -0.163 3.803 3.960 0.010 0.000 0.218 302 G HA3 -0.163 3.803 3.960 0.010 0.000 0.218 302 G C 1.523 176.186 174.900 -0.394 0.000 1.146 302 G CA 1.065 46.018 45.100 -0.246 0.000 0.769 302 G HN 0.505 nan 8.290 nan 0.000 0.547 303 A N 0.554 123.053 122.820 -0.535 0.000 1.930 303 A HA 0.071 4.397 4.320 0.010 0.000 0.217 303 A C 2.418 179.752 177.584 -0.417 0.000 1.175 303 A CA 1.462 52.974 52.037 -0.874 0.000 0.627 303 A CB -0.326 18.133 19.000 -0.902 0.000 0.815 303 A HN 0.344 nan 8.150 nan 0.000 0.443 304 R N -0.539 119.803 120.500 -0.263 0.000 2.066 304 R HA -0.027 4.319 4.340 0.010 0.000 0.232 304 R C 1.986 178.204 176.300 -0.138 0.000 1.131 304 R CA 1.604 57.614 56.100 -0.150 0.000 0.955 304 R CB -0.435 29.797 30.300 -0.113 0.000 0.851 304 R HN 0.576 nan 8.270 nan 0.000 0.432 305 I N 0.371 120.842 120.570 -0.165 0.000 2.113 305 I HA -0.270 3.905 4.170 0.010 0.000 0.238 305 I C 2.634 178.637 176.117 -0.189 0.000 1.070 305 I CA 1.339 62.546 61.300 -0.155 0.000 1.332 305 I CB -0.513 37.397 38.000 -0.150 0.000 1.044 305 I HN 0.194 nan 8.210 nan 0.000 0.402 306 A N -0.129 122.541 122.820 -0.250 0.000 1.892 306 A HA -0.293 4.033 4.320 0.010 0.000 0.218 306 A C 2.503 179.964 177.584 -0.204 0.000 1.188 306 A CA 2.523 54.370 52.037 -0.316 0.000 0.631 306 A CB -1.008 17.723 19.000 -0.449 0.000 0.822 306 A HN 0.417 nan 8.150 nan 0.000 0.447 307 S N -0.825 114.837 115.700 -0.064 0.000 2.368 307 S HA -0.102 4.374 4.470 0.010 0.000 0.225 307 S C 1.938 176.503 174.600 -0.059 0.000 1.030 307 S CA 1.376 59.570 58.200 -0.010 0.000 0.999 307 S CB -0.460 62.767 63.200 0.045 0.000 0.844 307 S HN 0.494 nan 8.310 nan 0.000 0.459 308 L N 0.780 121.958 121.223 -0.075 0.000 1.989 308 L HA -0.123 4.223 4.340 0.010 0.000 0.211 308 L C 2.332 179.160 176.870 -0.071 0.000 1.071 308 L CA 1.652 56.454 54.840 -0.063 0.000 0.749 308 L CB -0.516 41.505 42.059 -0.062 0.000 0.890 308 L HN 0.398 nan 8.230 nan 0.000 0.431 309 I N -0.382 120.117 120.570 -0.118 0.000 2.208 309 I HA -0.354 3.821 4.170 0.010 0.000 0.245 309 I C 2.400 178.455 176.117 -0.103 0.000 1.097 309 I CA 1.401 62.624 61.300 -0.128 0.000 1.363 309 I CB -0.252 37.591 38.000 -0.262 0.000 1.051 309 I HN 0.251 nan 8.210 nan 0.000 0.413 310 L N 0.217 121.348 121.223 -0.153 0.000 2.072 310 L HA -0.143 4.203 4.340 0.010 0.000 0.205 310 L C 2.051 178.902 176.870 -0.032 0.000 1.079 310 L CA 1.118 55.900 54.840 -0.097 0.000 0.752 310 L CB -0.627 41.344 42.059 -0.147 0.000 0.906 310 L HN 0.307 nan 8.230 nan 0.000 0.436 311 N N -0.872 117.808 118.700 -0.034 0.000 2.446 311 N HA -0.017 4.728 4.740 0.010 0.000 0.179 311 N C 0.181 175.692 175.510 0.002 0.000 1.054 311 N CA 0.560 53.604 53.050 -0.010 0.000 0.905 311 N CB 0.150 38.632 38.487 -0.009 0.000 0.973 311 N HN 0.237 nan 8.380 nan 0.000 0.448 312 T N 1.846 116.401 114.554 0.002 0.000 2.770 312 T HA 0.247 4.603 4.350 0.010 0.000 0.297 312 T C -1.800 172.917 174.700 0.028 0.000 0.997 312 T CA -1.516 60.591 62.100 0.012 0.000 0.949 312 T CB 2.309 71.180 68.868 0.005 0.000 0.941 312 T HN -0.089 nan 8.240 nan 0.000 0.457 313 P HA -0.191 nan 4.420 nan 0.000 0.216 313 P C 1.575 178.903 177.300 0.047 0.000 1.157 313 P CA 0.949 64.073 63.100 0.039 0.000 0.880 313 P CB 0.333 32.050 31.700 0.029 0.000 0.791 314 E N -0.533 119.691 120.200 0.039 0.000 2.110 314 E HA -0.143 4.213 4.350 0.010 0.000 0.193 314 E C 1.901 178.537 176.600 0.059 0.000 0.988 314 E CA 1.153 57.579 56.400 0.042 0.000 0.804 314 E CB -1.057 28.662 29.700 0.032 0.000 0.745 314 E HN 0.135 nan 8.360 nan 0.000 0.458 315 L N -0.197 121.062 121.223 0.059 0.000 2.072 315 L HA -0.011 4.335 4.340 0.010 0.000 0.205 315 L C 2.808 179.765 176.870 0.145 0.000 1.079 315 L CA 1.164 56.050 54.840 0.076 0.000 0.752 315 L CB -0.368 41.711 42.059 0.034 0.000 0.906 315 L HN 0.139 nan 8.230 nan 0.000 0.436 316 R N 0.483 121.069 120.500 0.143 0.000 2.096 316 R HA -0.184 4.162 4.340 0.010 0.000 0.235 316 R C 2.336 178.784 176.300 0.247 0.000 1.127 316 R CA 1.337 57.588 56.100 0.251 0.000 0.968 316 R CB 0.001 30.409 30.300 0.180 0.000 0.861 316 R HN 0.200 nan 8.270 nan 0.000 0.440 317 K N 0.580 121.064 120.400 0.139 0.000 2.002 317 K HA -0.218 4.108 4.320 0.010 0.000 0.209 317 K C 1.969 178.619 176.600 0.083 0.000 1.048 317 K CA 1.890 58.228 56.287 0.085 0.000 0.930 317 K CB -0.102 32.432 32.500 0.057 0.000 0.714 317 K HN 0.261 nan 8.250 nan 0.000 0.438 318 E N -0.474 119.791 120.200 0.109 0.000 2.153 318 E HA -0.216 4.140 4.350 0.010 0.000 0.194 318 E C 1.786 178.478 176.600 0.153 0.000 0.988 318 E CA 1.121 57.585 56.400 0.108 0.000 0.811 318 E CB -0.212 29.551 29.700 0.105 0.000 0.746 318 E HN 0.402 nan 8.360 nan 0.000 0.466 319 W N 1.279 122.592 121.300 0.021 0.000 2.355 319 W HA -0.174 4.493 4.660 0.011 0.000 0.309 319 W C 1.625 178.162 176.519 0.030 0.000 1.206 319 W CA 1.497 58.858 57.345 0.026 0.000 1.284 319 W CB -0.510 28.965 29.460 0.025 0.000 1.145 319 W HN 0.057 nan 8.180 nan 0.000 0.502 320 L N -0.038 121.011 121.223 -0.289 0.000 2.079 320 L HA -0.251 4.095 4.340 0.010 0.000 0.210 320 L C 2.280 178.981 176.870 -0.283 0.000 1.081 320 L CA 1.316 55.883 54.840 -0.456 0.000 0.752 320 L CB -1.290 40.613 42.059 -0.260 0.000 0.896 320 L HN -0.113 nan 8.230 nan 0.000 0.433 321 V N -0.117 119.715 119.914 -0.136 0.000 2.307 321 V HA -0.241 3.885 4.120 0.010 0.000 0.245 321 V C 2.360 178.413 176.094 -0.069 0.000 1.045 321 V CA 1.799 64.052 62.300 -0.078 0.000 1.024 321 V CB -0.462 31.351 31.823 -0.018 0.000 0.651 321 V HN 0.466 nan 8.190 nan 0.000 0.449 322 E N 0.487 120.672 120.200 -0.026 0.000 2.072 322 E HA -0.174 4.182 4.350 0.010 0.000 0.191 322 E C 2.209 178.793 176.600 -0.026 0.000 0.985 322 E CA 1.716 58.148 56.400 0.052 0.000 0.801 322 E CB -0.354 29.460 29.700 0.190 0.000 0.750 322 E HN 0.615 nan 8.360 nan 0.000 0.452 323 V N 0.928 120.736 119.914 -0.176 0.000 2.287 323 V HA -0.289 3.837 4.120 0.010 0.000 0.248 323 V C 2.374 178.339 176.094 -0.214 0.000 1.053 323 V CA 1.969 64.149 62.300 -0.199 0.000 1.027 323 V CB -0.769 30.835 31.823 -0.365 0.000 0.646 323 V HN 0.114 nan 8.190 nan 0.000 0.447 324 K N 1.282 121.552 120.400 -0.216 0.000 2.074 324 K HA -0.172 4.154 4.320 0.010 0.000 0.209 324 K C 2.246 178.751 176.600 -0.159 0.000 1.048 324 K CA 1.938 58.118 56.287 -0.178 0.000 0.926 324 K CB -0.840 31.572 32.500 -0.147 0.000 0.713 324 K HN 0.571 nan 8.250 nan 0.000 0.444 325 G N 0.949 109.672 108.800 -0.128 0.000 2.442 325 G HA2 -0.260 3.706 3.960 0.010 0.000 0.219 325 G HA3 -0.260 3.706 3.960 0.010 0.000 0.219 325 G C 1.441 176.247 174.900 -0.157 0.000 1.141 325 G CA 1.001 46.036 45.100 -0.109 0.000 0.763 325 G HN 0.242 nan 8.290 nan 0.000 0.554 326 M N 0.665 120.118 119.600 -0.243 0.000 2.123 326 M HA 0.078 4.564 4.480 0.010 0.000 0.263 326 M C 3.104 179.146 176.300 -0.430 0.000 1.069 326 M CA 1.322 56.353 55.300 -0.448 0.000 1.133 326 M CB -0.307 31.878 32.600 -0.693 0.000 1.356 326 M HN 0.279 nan 8.290 nan 0.000 0.415 327 A N 0.682 123.225 122.820 -0.462 0.000 1.908 327 A HA -0.199 4.127 4.320 0.010 0.000 0.218 327 A C 1.723 179.166 177.584 -0.236 0.000 1.181 327 A CA 2.116 53.897 52.037 -0.427 0.000 0.627 327 A CB -0.791 18.012 19.000 -0.330 0.000 0.818 327 A HN 0.401 nan 8.150 nan 0.000 0.445 328 D N -0.894 119.404 120.400 -0.171 0.000 2.144 328 D HA -0.139 4.507 4.640 0.010 0.000 0.199 328 D C 2.058 178.311 176.300 -0.078 0.000 0.984 328 D CA 1.163 55.099 54.000 -0.108 0.000 0.834 328 D CB -0.348 40.399 40.800 -0.089 0.000 0.955 328 D HN 0.495 nan 8.370 nan 0.000 0.465 329 R N 0.301 120.765 120.500 -0.060 0.000 2.096 329 R HA -0.093 4.253 4.340 0.010 0.000 0.235 329 R C 1.997 178.288 176.300 -0.015 0.000 1.127 329 R CA 0.693 56.785 56.100 -0.013 0.000 0.968 329 R CB 0.003 30.339 30.300 0.060 0.000 0.861 329 R HN 0.101 nan 8.270 nan 0.000 0.440 330 I N 0.774 121.326 120.570 -0.029 0.000 2.233 330 I HA -0.227 3.949 4.170 0.010 0.000 0.243 330 I C 2.335 178.421 176.117 -0.051 0.000 1.093 330 I CA 1.189 62.466 61.300 -0.039 0.000 1.380 330 I CB -0.830 37.119 38.000 -0.086 0.000 1.067 330 I HN 0.217 nan 8.210 nan 0.000 0.413 331 I N 0.147 120.677 120.570 -0.067 0.000 2.286 331 I HA -0.299 3.877 4.170 0.010 0.000 0.248 331 I C 2.764 178.856 176.117 -0.042 0.000 1.115 331 I CA 1.253 62.521 61.300 -0.053 0.000 1.392 331 I CB -0.208 37.755 38.000 -0.062 0.000 1.065 331 I HN 0.169 nan 8.210 nan 0.000 0.418 332 S N 0.323 115.997 115.700 -0.044 0.000 2.382 332 S HA -0.148 4.327 4.470 0.010 0.000 0.228 332 S C 2.087 176.664 174.600 -0.039 0.000 1.027 332 S CA 1.171 59.348 58.200 -0.039 0.000 0.991 332 S CB 0.012 63.189 63.200 -0.038 0.000 0.823 332 S HN 0.239 nan 8.310 nan 0.000 0.469 333 M N 0.811 120.388 119.600 -0.039 0.000 2.254 333 M HA 0.051 4.537 4.480 0.010 0.000 0.265 333 M C 2.151 178.422 176.300 -0.049 0.000 1.066 333 M CA 1.136 56.410 55.300 -0.043 0.000 1.123 333 M CB -1.142 31.433 32.600 -0.042 0.000 1.388 333 M HN 0.314 nan 8.290 nan 0.000 0.425 334 R N -0.443 120.032 120.500 -0.042 0.000 2.062 334 R HA -0.080 4.266 4.340 0.010 0.000 0.231 334 R C 2.307 178.579 176.300 -0.047 0.000 1.136 334 R CA 1.839 57.915 56.100 -0.041 0.000 0.948 334 R CB -0.653 29.633 30.300 -0.023 0.000 0.845 334 R HN 0.320 nan 8.270 nan 0.000 0.430 335 T N 1.458 115.989 114.554 -0.038 0.000 2.622 335 T HA -0.212 4.144 4.350 0.010 0.000 0.266 335 T C 1.833 176.507 174.700 -0.044 0.000 1.047 335 T CA 1.619 63.699 62.100 -0.034 0.000 1.159 335 T CB -0.219 68.631 68.868 -0.030 0.000 0.863 335 T HN 0.378 nan 8.240 nan 0.000 0.422 336 Q N 0.288 120.060 119.800 -0.048 0.000 2.170 336 Q HA -0.018 4.328 4.340 0.010 0.000 0.203 336 Q C 2.328 178.283 176.000 -0.075 0.000 0.976 336 Q CA 0.849 56.621 55.803 -0.053 0.000 0.858 336 Q CB -0.350 28.361 28.738 -0.044 0.000 0.907 336 Q HN 0.330 nan 8.270 nan 0.000 0.433 337 L N 0.200 121.368 121.223 -0.093 0.000 2.027 337 L HA -0.132 4.214 4.340 0.010 0.000 0.206 337 L C 2.077 178.838 176.870 -0.182 0.000 1.074 337 L CA 1.450 56.203 54.840 -0.146 0.000 0.745 337 L CB -0.519 41.443 42.059 -0.163 0.000 0.898 337 L HN -0.023 nan 8.230 nan 0.000 0.433 338 V N -0.559 119.275 119.914 -0.134 0.000 2.261 338 V HA -0.292 3.834 4.120 0.010 0.000 0.246 338 V C 2.849 178.899 176.094 -0.073 0.000 1.047 338 V CA 1.917 64.157 62.300 -0.099 0.000 1.015 338 V CB -0.922 30.886 31.823 -0.024 0.000 0.642 338 V HN 0.735 nan 8.190 nan 0.000 0.446 339 S N 0.612 116.278 115.700 -0.057 0.000 2.359 339 S HA -0.266 4.210 4.470 0.010 0.000 0.224 339 S C 1.889 176.453 174.600 -0.060 0.000 1.035 339 S CA 2.037 60.211 58.200 -0.044 0.000 1.018 339 S CB -0.592 62.586 63.200 -0.036 0.000 0.876 339 S HN 0.668 nan 8.310 nan 0.000 0.448 340 N N 1.325 119.976 118.700 -0.081 0.000 2.223 340 N HA 0.006 4.752 4.740 0.010 0.000 0.185 340 N C 1.811 177.251 175.510 -0.118 0.000 1.016 340 N CA 1.229 54.227 53.050 -0.087 0.000 0.863 340 N CB -0.501 37.937 38.487 -0.081 0.000 0.983 340 N HN 0.439 nan 8.380 nan 0.000 0.429 341 L N 0.844 121.966 121.223 -0.168 0.000 2.156 341 L HA -0.097 4.249 4.340 0.010 0.000 0.208 341 L C 2.310 179.100 176.870 -0.134 0.000 1.095 341 L CA 1.001 55.712 54.840 -0.214 0.000 0.770 341 L CB -0.095 41.718 42.059 -0.409 0.000 0.914 341 L HN 0.059 nan 8.230 nan 0.000 0.439 342 K N 0.223 120.582 120.400 -0.068 0.000 1.984 342 K HA -0.208 4.118 4.320 0.010 0.000 0.209 342 K C 2.122 178.680 176.600 -0.071 0.000 1.046 342 K CA 1.301 57.570 56.287 -0.030 0.000 0.934 342 K CB -0.075 32.424 32.500 -0.002 0.000 0.717 342 K HN 0.024 nan 8.250 nan 0.000 0.438 343 K N 0.995 121.355 120.400 -0.066 0.000 2.113 343 K HA -0.213 4.113 4.320 0.010 0.000 0.208 343 K C 1.442 177.994 176.600 -0.079 0.000 1.047 343 K CA 1.569 57.822 56.287 -0.057 0.000 0.928 343 K CB 0.086 32.558 32.500 -0.046 0.000 0.716 343 K HN 0.094 nan 8.250 nan 0.000 0.446 344 E N -0.817 119.302 120.200 -0.135 0.000 2.478 344 E HA -0.062 4.294 4.350 0.010 0.000 0.198 344 E C 1.001 177.385 176.600 -0.360 0.000 1.046 344 E CA 0.964 57.248 56.400 -0.195 0.000 0.870 344 E CB 0.334 29.893 29.700 -0.235 0.000 0.818 344 E HN 0.668 nan 8.360 nan 0.000 0.527 345 G N 1.662 110.289 108.800 -0.289 0.000 2.159 345 G HA2 -0.259 3.707 3.960 0.010 0.000 0.227 345 G HA3 -0.259 3.707 3.960 0.010 0.000 0.227 345 G C 0.387 175.142 174.900 -0.242 0.000 0.986 345 G CA 0.482 45.458 45.100 -0.206 0.000 0.651 345 G HN 0.269 nan 8.290 nan 0.000 0.523 346 S N 0.479 115.958 115.700 -0.369 0.000 2.537 346 S HA 0.478 4.954 4.470 0.010 0.000 0.286 346 S C 1.723 176.363 174.600 0.066 0.000 1.299 346 S CA 0.930 59.112 58.200 -0.030 0.000 1.067 346 S CB 0.777 64.084 63.200 0.179 0.000 0.864 346 S HN 1.431 nan 8.310 nan 0.000 0.494 347 S N 4.010 119.724 115.700 0.023 0.000 2.535 347 S HA 0.158 4.634 4.470 0.010 0.000 0.214 347 S C 0.570 175.086 174.600 -0.140 0.000 0.980 347 S CA -0.290 57.864 58.200 -0.076 0.000 0.907 347 S CB -0.242 62.878 63.200 -0.134 0.000 0.790 347 S HN 0.819 nan 8.310 nan 0.000 0.510 348 H N 2.806 121.887 119.070 0.018 0.000 2.690 348 H HA 0.311 4.873 4.556 0.010 0.000 0.365 348 H C -0.084 175.048 175.328 -0.326 0.000 1.142 348 H CA 0.026 55.941 56.048 -0.221 0.000 1.417 348 H CB 0.380 29.883 29.762 -0.431 0.000 1.446 348 H HN 0.252 nan 8.280 nan 0.000 0.599 349 N N 1.900 120.466 118.700 -0.225 0.000 2.406 349 N HA -0.032 4.714 4.740 0.010 0.000 0.251 349 N C -0.553 174.826 175.510 -0.219 0.000 1.069 349 N CA -0.171 52.796 53.050 -0.138 0.000 0.947 349 N CB 0.103 38.554 38.487 -0.059 0.000 1.111 349 N HN 0.515 nan 8.380 nan 0.000 0.497 350 W N 2.081 123.456 121.300 0.125 0.000 2.926 350 W HA 0.161 4.826 4.660 0.010 0.000 0.419 350 W C 1.665 178.122 176.519 -0.104 0.000 0.993 350 W CA -0.457 56.880 57.345 -0.013 0.000 2.025 350 W CB 0.402 29.824 29.460 -0.062 0.000 1.152 350 W HN 0.637 nan 8.180 nan 0.000 0.659 351 Q N 0.160 120.082 119.800 0.203 0.000 2.226 351 Q HA -0.292 4.054 4.340 0.010 0.000 0.204 351 Q C 2.032 178.109 176.000 0.128 0.000 0.975 351 Q CA 2.135 58.018 55.803 0.133 0.000 0.866 351 Q CB -0.833 27.966 28.738 0.101 0.000 0.915 351 Q HN 0.459 nan 8.270 nan 0.000 0.440 352 H N 1.085 120.232 119.070 0.128 0.000 2.390 352 H HA -0.142 4.419 4.556 0.010 0.000 0.298 352 H C 1.942 177.369 175.328 0.165 0.000 1.106 352 H CA 1.564 57.695 56.048 0.138 0.000 1.297 352 H CB -0.763 29.091 29.762 0.153 0.000 1.375 352 H HN 0.378 nan 8.280 nan 0.000 0.509 353 I N 1.814 122.283 120.570 -0.169 0.000 2.248 353 I HA -0.244 3.932 4.170 0.010 0.000 0.248 353 I C 2.423 178.546 176.117 0.009 0.000 1.107 353 I CA 2.163 63.420 61.300 -0.072 0.000 1.373 353 I CB -0.469 37.461 38.000 -0.117 0.000 1.055 353 I HN 0.457 nan 8.210 nan 0.000 0.418 354 T N -3.483 111.082 114.554 0.019 0.000 3.051 354 T HA 0.010 4.366 4.350 0.010 0.000 0.255 354 T C 1.404 176.128 174.700 0.040 0.000 1.085 354 T CA 0.349 62.464 62.100 0.024 0.000 1.109 354 T CB -0.128 68.748 68.868 0.014 0.000 0.921 354 T HN 0.141 nan 8.240 nan 0.000 0.488 355 D N 1.720 122.160 120.400 0.066 0.000 2.183 355 D HA 0.041 4.687 4.640 0.010 0.000 0.203 355 D C 1.042 177.392 176.300 0.083 0.000 0.969 355 D CA 0.655 54.696 54.000 0.069 0.000 0.842 355 D CB -0.164 40.685 40.800 0.082 0.000 0.957 355 D HN 0.567 nan 8.370 nan 0.000 0.484 356 Q N 0.034 119.901 119.800 0.111 0.000 2.394 356 Q HA 0.396 4.742 4.340 0.010 0.000 0.248 356 Q C -0.306 175.749 176.000 0.092 0.000 0.992 356 Q CA 0.162 56.041 55.803 0.128 0.000 0.888 356 Q CB 1.501 30.344 28.738 0.174 0.000 1.257 356 Q HN 0.092 nan 8.270 nan 0.000 0.462 357 I N 0.748 121.379 120.570 0.102 0.000 2.509 357 I HA 0.594 4.770 4.170 0.010 0.000 0.293 357 I C 0.330 176.483 176.117 0.059 0.000 1.020 357 I CA 0.143 61.489 61.300 0.075 0.000 1.088 357 I CB 2.007 40.069 38.000 0.102 0.000 1.267 357 I HN 0.819 nan 8.210 nan 0.000 0.430 358 G N 4.888 113.696 108.800 0.012 0.000 2.582 358 G HA2 -0.219 3.747 3.960 0.010 0.000 0.222 358 G HA3 -0.219 3.747 3.960 0.010 0.000 0.222 358 G C 0.263 175.139 174.900 -0.040 0.000 1.311 358 G CA 0.030 45.114 45.100 -0.027 0.000 0.915 358 G HN 0.797 nan 8.290 nan 0.000 0.528 359 M N -0.877 118.662 119.600 -0.102 0.000 2.492 359 M HA 0.426 4.911 4.480 0.010 0.000 0.262 359 M C -0.065 175.988 176.300 -0.412 0.000 1.090 359 M CA 0.986 56.144 55.300 -0.236 0.000 1.110 359 M CB 0.009 32.519 32.600 -0.150 0.000 1.407 359 M HN 0.314 nan 8.290 nan 0.000 0.470 360 F N 0.545 120.525 119.950 0.049 0.000 2.443 360 F HA 0.478 5.010 4.527 0.009 0.000 0.335 360 F C -0.180 175.693 175.800 0.121 0.000 1.104 360 F CA -1.305 56.748 58.000 0.088 0.000 1.013 360 F CB 1.466 40.519 39.000 0.088 0.000 1.136 360 F HN 0.017 nan 8.300 nan 0.000 0.470 361 C N 4.714 124.239 119.300 0.375 0.000 2.481 361 C HA 0.609 5.074 4.460 0.010 0.000 0.324 361 C C -1.070 174.169 174.990 0.416 0.000 1.170 361 C CA -0.979 58.234 59.018 0.324 0.000 1.361 361 C CB -0.498 27.364 27.740 0.203 0.000 1.977 361 C HN 0.643 nan 8.230 nan 0.000 0.459 362 F N 5.411 125.459 119.950 0.164 0.000 2.404 362 F HA 0.276 4.809 4.527 0.009 0.000 0.359 362 F C 1.968 177.946 175.800 0.295 0.000 1.134 362 F CA 0.305 58.380 58.000 0.126 0.000 1.160 362 F CB 1.398 40.341 39.000 -0.094 0.000 1.186 362 F HN 0.837 nan 8.300 nan 0.000 0.526 363 T N -0.084 114.628 114.554 0.263 0.000 2.904 363 T HA 0.123 4.479 4.350 0.010 0.000 0.267 363 T C 1.795 176.793 174.700 0.496 0.000 1.059 363 T CA 0.980 63.321 62.100 0.402 0.000 1.137 363 T CB -0.357 68.662 68.868 0.250 0.000 0.879 363 T HN 0.966 nan 8.240 nan 0.000 0.467 364 G N 0.958 109.883 108.800 0.209 0.000 2.194 364 G HA2 -0.187 3.778 3.960 0.010 0.000 0.236 364 G HA3 -0.187 3.778 3.960 0.010 0.000 0.236 364 G C 0.011 174.930 174.900 0.033 0.000 0.987 364 G CA -0.011 45.144 45.100 0.091 0.000 0.635 364 G HN 0.647 nan 8.290 nan 0.000 0.520 365 L N 0.388 121.657 121.223 0.077 0.000 2.492 365 L HA 0.382 4.728 4.340 0.010 0.000 0.280 365 L C 1.020 177.880 176.870 -0.017 0.000 1.240 365 L CA 0.414 55.280 54.840 0.045 0.000 0.831 365 L CB 0.327 42.424 42.059 0.063 0.000 1.100 365 L HN 0.139 nan 8.230 nan 0.000 0.505 366 K N 2.169 122.559 120.400 -0.016 0.000 2.118 366 K HA 0.290 4.615 4.320 0.010 0.000 0.254 366 K C -1.735 174.854 176.600 -0.018 0.000 0.961 366 K CA -1.469 54.805 56.287 -0.022 0.000 0.876 366 K CB 1.190 33.679 32.500 -0.019 0.000 1.077 366 K HN 0.147 nan 8.250 nan 0.000 0.440 367 P HA -0.319 nan 4.420 nan 0.000 0.216 367 P C 0.865 178.162 177.300 -0.005 0.000 1.167 367 P CA 1.561 64.653 63.100 -0.012 0.000 0.914 367 P CB 0.124 31.820 31.700 -0.007 0.000 0.793 368 E N 0.432 120.631 120.200 -0.002 0.000 2.171 368 E HA -0.258 4.097 4.350 0.010 0.000 0.197 368 E C 1.706 178.309 176.600 0.005 0.000 0.997 368 E CA 1.371 57.772 56.400 0.002 0.000 0.810 368 E CB -1.024 28.677 29.700 0.003 0.000 0.738 368 E HN 0.474 nan 8.360 nan 0.000 0.467 369 Q N 0.839 120.642 119.800 0.004 0.000 2.137 369 Q HA -0.007 4.339 4.340 0.010 0.000 0.198 369 Q C 2.589 178.593 176.000 0.006 0.000 0.960 369 Q CA 1.265 57.074 55.803 0.010 0.000 0.847 369 Q CB -0.253 28.492 28.738 0.011 0.000 0.915 369 Q HN 0.140 nan 8.270 nan 0.000 0.448 370 V N 2.247 122.158 119.914 -0.004 0.000 2.332 370 V HA -0.259 3.867 4.120 0.010 0.000 0.248 370 V C 2.182 178.269 176.094 -0.013 0.000 1.055 370 V CA 2.002 64.295 62.300 -0.013 0.000 1.038 370 V CB -0.601 31.212 31.823 -0.017 0.000 0.651 370 V HN 0.353 nan 8.190 nan 0.000 0.450 371 E N -0.322 119.875 120.200 -0.005 0.000 2.058 371 E HA -0.247 4.108 4.350 0.010 0.000 0.194 371 E C 2.529 179.127 176.600 -0.004 0.000 0.997 371 E CA 1.148 57.544 56.400 -0.006 0.000 0.801 371 E CB -0.246 29.454 29.700 0.002 0.000 0.746 371 E HN 0.415 nan 8.360 nan 0.000 0.450 372 R N 0.613 121.123 120.500 0.017 0.000 2.083 372 R HA -0.127 4.219 4.340 0.010 0.000 0.237 372 R C 2.556 178.920 176.300 0.108 0.000 1.137 372 R CA 0.917 57.046 56.100 0.048 0.000 0.951 372 R CB -0.663 29.678 30.300 0.069 0.000 0.851 372 R HN 0.247 nan 8.270 nan 0.000 0.434 373 L N -0.046 121.240 121.223 0.105 0.000 2.042 373 L HA -0.211 4.135 4.340 0.010 0.000 0.210 373 L C 2.439 179.345 176.870 0.060 0.000 1.076 373 L CA 1.762 56.691 54.840 0.149 0.000 0.749 373 L CB -0.700 41.360 42.059 0.003 0.000 0.893 373 L HN 0.268 nan 8.230 nan 0.000 0.432 374 T N -0.984 113.518 114.554 -0.086 0.000 2.643 374 T HA -0.186 4.169 4.350 0.010 0.000 0.264 374 T C 1.939 176.521 174.700 -0.196 0.000 1.045 374 T CA 1.169 63.092 62.100 -0.295 0.000 1.155 374 T CB -0.110 68.575 68.868 -0.305 0.000 0.863 374 T HN 0.049 nan 8.240 nan 0.000 0.420 375 K N 1.280 121.624 120.400 -0.093 0.000 2.009 375 K HA -0.048 4.278 4.320 0.010 0.000 0.210 375 K C 2.378 178.917 176.600 -0.102 0.000 1.049 375 K CA 1.437 57.684 56.287 -0.066 0.000 0.929 375 K CB -0.190 32.284 32.500 -0.044 0.000 0.714 375 K HN 0.531 nan 8.250 nan 0.000 0.440 376 E N -1.579 118.523 120.200 -0.162 0.000 2.276 376 E HA 0.013 4.368 4.350 0.010 0.000 0.193 376 E C 1.279 177.487 176.600 -0.653 0.000 0.983 376 E CA 0.642 56.783 56.400 -0.433 0.000 0.861 376 E CB 0.117 29.432 29.700 -0.643 0.000 0.817 376 E HN 0.271 nan 8.360 nan 0.000 0.485 377 F N 0.033 119.982 119.950 -0.001 0.000 2.727 377 F HA 0.270 4.803 4.527 0.010 0.000 0.302 377 F C 0.773 176.673 175.800 0.166 0.000 1.107 377 F CA -0.188 57.856 58.000 0.073 0.000 1.277 377 F CB 0.762 39.715 39.000 -0.078 0.000 1.079 377 F HN -0.300 nan 8.300 nan 0.000 0.594 378 S N 0.961 116.753 115.700 0.152 0.000 3.695 378 S HA -0.165 4.311 4.470 0.010 0.000 0.310 378 S C -0.108 174.602 174.600 0.184 0.000 1.166 378 S CA 0.033 58.323 58.200 0.150 0.000 0.882 378 S CB -1.851 61.520 63.200 0.286 0.000 0.949 378 S HN 0.281 nan 8.310 nan 0.000 0.540 379 I N 2.053 122.614 120.570 -0.016 0.000 2.328 379 I HA 0.367 4.543 4.170 0.010 0.000 0.287 379 I C -0.376 175.627 176.117 -0.190 0.000 1.012 379 I CA -0.495 60.828 61.300 0.039 0.000 1.195 379 I CB 0.793 38.832 38.000 0.065 0.000 1.350 379 I HN 0.150 nan 8.210 nan 0.000 0.464 380 Y N 7.654 128.036 120.300 0.137 0.000 2.326 380 Y HA 0.660 5.216 4.550 0.010 0.000 0.337 380 Y C 0.379 176.303 175.900 0.040 0.000 1.023 380 Y CA -0.662 57.499 58.100 0.101 0.000 1.143 380 Y CB 1.244 39.794 38.460 0.150 0.000 1.183 380 Y HN 0.486 nan 8.280 nan 0.000 0.485 381 M N -0.086 119.600 119.600 0.143 0.000 2.773 381 M HA 0.575 5.061 4.480 0.010 0.000 0.270 381 M C -0.966 175.378 176.300 0.072 0.000 1.238 381 M CA -1.101 54.253 55.300 0.089 0.000 0.832 381 M CB 1.945 34.572 32.600 0.045 0.000 1.672 381 M HN 0.444 nan 8.290 nan 0.000 0.480 382 T N -1.248 113.336 114.554 0.049 0.000 2.913 382 T HA 0.378 4.733 4.350 0.010 0.000 0.297 382 T C 0.639 175.332 174.700 -0.011 0.000 1.029 382 T CA -0.790 61.326 62.100 0.027 0.000 1.104 382 T CB 0.870 69.753 68.868 0.025 0.000 0.964 382 T HN 0.773 nan 8.240 nan 0.000 0.532 383 K N 1.208 121.603 120.400 -0.009 0.000 2.585 383 K HA -0.087 4.239 4.320 0.010 0.000 0.194 383 K C 1.145 177.705 176.600 -0.065 0.000 1.037 383 K CA 0.954 57.226 56.287 -0.025 0.000 0.964 383 K CB -0.205 32.291 32.500 -0.006 0.000 0.787 383 K HN 0.807 nan 8.250 nan 0.000 0.488 384 D N -0.055 120.284 120.400 -0.102 0.000 2.349 384 D HA -0.015 4.631 4.640 0.010 0.000 0.224 384 D C 1.183 177.231 176.300 -0.420 0.000 1.029 384 D CA 0.741 54.619 54.000 -0.204 0.000 0.879 384 D CB -0.037 40.684 40.800 -0.132 0.000 0.906 384 D HN 0.238 nan 8.370 nan 0.000 0.528 385 G N 0.839 109.477 108.800 -0.271 0.000 2.159 385 G HA2 -0.341 3.625 3.960 0.010 0.000 0.256 385 G HA3 -0.341 3.625 3.960 0.010 0.000 0.256 385 G C 0.251 174.986 174.900 -0.275 0.000 0.977 385 G CA 0.118 45.071 45.100 -0.245 0.000 0.652 385 G HN 0.602 nan 8.290 nan 0.000 0.531 386 R N 0.690 121.006 120.500 -0.307 0.000 2.340 386 R HA 0.610 4.956 4.340 0.010 0.000 0.300 386 R C 0.596 176.940 176.300 0.073 0.000 1.069 386 R CA -0.286 55.769 56.100 -0.075 0.000 0.984 386 R CB 0.185 30.527 30.300 0.071 0.000 1.003 386 R HN 0.695 nan 8.270 nan 0.000 0.459 387 I N 0.048 120.712 120.570 0.156 0.000 2.689 387 I HA 0.383 4.559 4.170 0.010 0.000 0.299 387 I C -0.572 175.691 176.117 0.244 0.000 1.059 387 I CA -0.799 60.591 61.300 0.150 0.000 1.055 387 I CB 2.295 40.340 38.000 0.074 0.000 1.243 387 I HN 0.432 nan 8.210 nan 0.000 0.425 388 S N 3.742 119.566 115.700 0.207 0.000 2.430 388 S HA 0.310 4.786 4.470 0.010 0.000 0.289 388 S C 0.829 175.434 174.600 0.009 0.000 1.143 388 S CA -0.638 57.639 58.200 0.128 0.000 1.067 388 S CB 1.193 64.469 63.200 0.125 0.000 0.964 388 S HN 0.559 nan 8.310 nan 0.000 0.485 389 V N 5.677 125.571 119.914 -0.032 0.000 2.913 389 V HA -0.094 4.032 4.120 0.010 0.000 0.260 389 V C 2.607 178.666 176.094 -0.058 0.000 1.098 389 V CA 1.859 64.139 62.300 -0.033 0.000 1.121 389 V CB -1.326 30.483 31.823 -0.023 0.000 0.714 389 V HN 0.957 nan 8.190 nan 0.000 0.487 390 A N 0.800 123.572 122.820 -0.080 0.000 2.019 390 A HA -0.068 4.257 4.320 0.010 0.000 0.219 390 A C 2.320 179.813 177.584 -0.152 0.000 1.164 390 A CA 1.663 53.624 52.037 -0.127 0.000 0.644 390 A CB -0.805 18.132 19.000 -0.105 0.000 0.805 390 A HN 0.540 nan 8.150 nan 0.000 0.449 391 G N -0.949 107.790 108.800 -0.103 0.000 2.650 391 G HA2 0.274 4.240 3.960 0.010 0.000 0.214 391 G HA3 0.274 4.240 3.960 0.010 0.000 0.214 391 G C 0.421 175.279 174.900 -0.070 0.000 1.136 391 G CA 0.699 45.741 45.100 -0.097 0.000 0.789 391 G HN 0.293 nan 8.290 nan 0.000 0.536 392 V N 0.705 120.581 119.914 -0.064 0.000 2.481 392 V HA 0.721 4.847 4.120 0.010 0.000 0.286 392 V C 0.309 176.369 176.094 -0.057 0.000 1.042 392 V CA -0.578 61.695 62.300 -0.045 0.000 0.928 392 V CB 0.990 32.788 31.823 -0.041 0.000 0.986 392 V HN 0.361 nan 8.190 nan 0.000 0.462 393 A N 2.839 125.636 122.820 -0.038 0.000 2.430 393 A HA 0.678 5.004 4.320 0.010 0.000 0.300 393 A C 1.038 178.606 177.584 -0.026 0.000 1.124 393 A CA 0.124 52.136 52.037 -0.041 0.000 0.766 393 A CB 1.586 20.561 19.000 -0.043 0.000 1.328 393 A HN 1.081 nan 8.150 nan 0.000 0.424 394 S N 0.121 115.805 115.700 -0.028 0.000 2.419 394 S HA -0.169 4.307 4.470 0.010 0.000 0.235 394 S C 1.416 176.009 174.600 -0.012 0.000 1.019 394 S CA 2.109 60.295 58.200 -0.022 0.000 0.982 394 S CB -0.638 62.548 63.200 -0.024 0.000 0.789 394 S HN 1.422 nan 8.310 nan 0.000 0.490 395 S N 1.956 117.650 115.700 -0.010 0.000 2.558 395 S HA 0.118 4.594 4.470 0.010 0.000 0.217 395 S C 1.124 175.731 174.600 0.011 0.000 0.975 395 S CA 0.266 58.464 58.200 -0.004 0.000 0.912 395 S CB -0.397 62.797 63.200 -0.010 0.000 0.776 395 S HN 0.845 nan 8.310 nan 0.000 0.526 396 N N -0.119 118.597 118.700 0.027 0.000 2.145 396 N HA 0.136 4.881 4.740 0.010 0.000 0.219 396 N C 0.995 176.563 175.510 0.096 0.000 1.266 396 N CA 0.120 53.216 53.050 0.078 0.000 0.902 396 N CB -0.352 38.181 38.487 0.077 0.000 1.078 396 N HN 0.148 nan 8.380 nan 0.000 0.513 397 V N 0.869 120.803 119.914 0.034 0.000 2.392 397 V HA -0.076 4.050 4.120 0.010 0.000 0.249 397 V C 2.052 178.146 176.094 0.000 0.000 1.059 397 V CA 2.505 64.805 62.300 0.000 0.000 1.051 397 V CB -1.011 30.796 31.823 -0.027 0.000 0.658 397 V HN 0.476 nan 8.190 nan 0.000 0.455 398 G N -1.878 106.939 108.800 0.027 0.000 2.418 398 G HA2 -0.336 3.629 3.960 0.010 0.000 0.217 398 G HA3 -0.336 3.629 3.960 0.010 0.000 0.217 398 G C 1.502 176.447 174.900 0.074 0.000 1.158 398 G CA 1.106 46.224 45.100 0.029 0.000 0.771 398 G HN 0.620 nan 8.290 nan 0.000 0.545 399 Y N 0.931 121.226 120.300 -0.008 0.000 2.114 399 Y HA -0.101 4.454 4.550 0.010 0.000 0.284 399 Y C 2.499 178.397 175.900 -0.003 0.000 1.143 399 Y CA 1.631 59.745 58.100 0.024 0.000 1.135 399 Y CB -0.505 37.978 38.460 0.039 0.000 0.980 399 Y HN 0.136 nan 8.280 nan 0.000 0.499 400 L N 0.823 122.006 121.223 -0.066 0.000 2.012 400 L HA -0.147 4.198 4.340 0.010 0.000 0.210 400 L C 2.426 179.129 176.870 -0.279 0.000 1.073 400 L CA 2.363 57.081 54.840 -0.203 0.000 0.748 400 L CB -1.445 40.562 42.059 -0.085 0.000 0.891 400 L HN 0.276 nan 8.230 nan 0.000 0.431 401 A N -1.394 121.305 122.820 -0.202 0.000 1.902 401 A HA -0.306 4.020 4.320 0.010 0.000 0.217 401 A C 2.287 179.756 177.584 -0.191 0.000 1.181 401 A CA 1.821 53.722 52.037 -0.227 0.000 0.623 401 A CB -1.109 17.789 19.000 -0.170 0.000 0.818 401 A HN 0.769 nan 8.150 nan 0.000 0.443 402 H N 0.040 118.969 119.070 -0.235 0.000 2.293 402 H HA 0.004 4.566 4.556 0.010 0.000 0.300 402 H C 2.175 177.276 175.328 -0.378 0.000 1.082 402 H CA 2.209 58.138 56.048 -0.199 0.000 1.308 402 H CB -0.354 29.325 29.762 -0.138 0.000 1.375 402 H HN 0.371 nan 8.280 nan 0.000 0.495 403 A N 0.813 123.175 122.820 -0.762 0.000 1.883 403 A HA -0.137 4.189 4.320 0.010 0.000 0.217 403 A C 2.635 179.697 177.584 -0.869 0.000 1.186 403 A CA 1.809 53.020 52.037 -1.377 0.000 0.624 403 A CB -0.934 17.184 19.000 -1.470 0.000 0.822 403 A HN 0.551 nan 8.150 nan 0.000 0.444 404 I N -1.353 118.906 120.570 -0.518 0.000 2.286 404 I HA -0.252 3.924 4.170 0.010 0.000 0.248 404 I C 2.517 178.547 176.117 -0.145 0.000 1.115 404 I CA 1.663 62.779 61.300 -0.308 0.000 1.392 404 I CB -0.425 37.363 38.000 -0.355 0.000 1.065 404 I HN 0.552 nan 8.210 nan 0.000 0.418 405 H N 1.169 120.075 119.070 -0.273 0.000 2.293 405 H HA -0.078 4.484 4.556 0.010 0.000 0.300 405 H C 1.371 176.626 175.328 -0.122 0.000 1.082 405 H CA 1.165 57.133 56.048 -0.132 0.000 1.308 405 H CB -0.143 29.535 29.762 -0.141 0.000 1.375 405 H HN 0.122 nan 8.280 nan 0.000 0.495 409 T N -0.701 113.867 114.554 0.023 0.000 2.990 409 T HA 0.277 4.633 4.350 0.010 0.000 0.249 409 T C 1.043 175.850 174.700 0.177 0.000 1.039 409 T CA 0.650 62.830 62.100 0.133 0.000 1.036 409 T CB 0.059 69.094 68.868 0.278 0.000 0.994 409 T HN 0.974 nan 8.240 nan 0.000 0.489 410 K N 0.000 120.412 120.400 0.021 0.000 2.780 410 K HA 0.000 4.326 4.320 0.010 0.000 0.191 410 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 410 K CB 0.000 32.328 32.500 -0.286 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543